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_A DATA FIRST_RESID 2 DATA SEQUENCE VTYEPMAYMD AAYFGEISIG TPPQNFLVLF DTGSSNLWVP SVYcQSQAcT DATA SEQUENCE SHSRFNPSES STYSTNGQTF SLQYXSGSLT 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 0.000 176.136 176.094 0.070 0.000 1.182 2 V CA 0.000 62.339 62.300 0.065 0.000 1.235 2 V CB 0.000 31.866 31.823 0.072 0.000 1.184 3 T N 0.109 114.720 114.554 0.095 0.000 3.567 3 T HA 0.505 4.854 4.350 -0.002 0.000 0.314 3 T C -0.065 174.688 174.700 0.088 0.000 0.942 3 T CA 0.184 62.325 62.100 0.069 0.000 0.997 3 T CB -0.313 68.578 68.868 0.038 0.000 1.205 3 T HN 1.692 nan 8.240 nan 0.000 0.518 4 Y N 3.231 123.542 120.300 0.019 0.000 2.721 4 Y HA 0.367 4.916 4.550 -0.002 0.000 0.329 4 Y C -0.071 175.839 175.900 0.017 0.000 1.211 4 Y CA 0.175 58.291 58.100 0.026 0.000 1.512 4 Y CB 0.563 39.044 38.460 0.036 0.000 1.249 4 Y HN 0.203 nan 8.280 nan 0.000 0.549 5 E N 8.972 128.930 120.200 -0.405 0.000 2.199 5 E HA 0.268 4.617 4.350 -0.002 0.000 0.265 5 E C -2.540 173.781 176.600 -0.466 0.000 0.882 5 E CA -2.019 54.221 56.400 -0.266 0.000 0.759 5 E CB 1.681 31.271 29.700 -0.184 0.000 1.148 5 E HN 0.470 nan 8.360 nan 0.000 0.412 6 P HA 0.190 nan 4.420 nan 0.000 0.273 6 P C -0.388 176.891 177.300 -0.035 0.000 1.250 6 P CA -0.227 62.886 63.100 0.021 0.000 0.793 6 P CB 1.237 33.019 31.700 0.136 0.000 1.011 7 M N -0.627 118.999 119.600 0.043 0.000 2.534 7 M HA 0.492 4.971 4.480 -0.002 0.000 0.280 7 M C -0.878 175.469 176.300 0.077 0.000 1.217 7 M CA -0.736 54.602 55.300 0.065 0.000 0.893 7 M CB 2.640 35.322 32.600 0.138 0.000 1.730 7 M HN 0.434 nan 8.290 nan 0.000 0.483 8 A N 1.004 123.830 122.820 0.010 0.000 2.257 8 A HA 0.678 4.997 4.320 -0.002 0.000 0.290 8 A C -0.712 176.887 177.584 0.025 0.000 1.201 8 A CA 0.005 51.940 52.037 -0.171 0.000 0.863 8 A CB -0.059 18.579 19.000 -0.604 0.000 1.256 8 A HN 1.021 nan 8.150 nan 0.000 0.506 9 Y N -2.418 117.992 120.300 0.185 0.000 4.177 9 Y HA -0.220 4.328 4.550 -0.002 0.000 0.227 9 Y C 1.235 177.312 175.900 0.295 0.000 1.154 9 Y CA 0.777 58.998 58.100 0.202 0.000 1.887 9 Y CB -2.598 35.925 38.460 0.105 0.000 1.594 9 Y HN 0.497 nan 8.280 nan 0.000 0.668 10 M N -0.487 119.322 119.600 0.349 0.000 2.630 10 M HA -0.078 4.401 4.480 -0.002 0.000 0.254 10 M C 0.589 177.061 176.300 0.286 0.000 1.092 10 M CA 1.439 56.935 55.300 0.328 0.000 1.087 10 M CB -0.020 32.730 32.600 0.250 0.000 1.453 10 M HN 0.258 nan 8.290 nan 0.000 0.509 11 D N 0.284 120.848 120.400 0.273 0.000 2.503 11 D HA 0.233 4.872 4.640 -0.002 0.000 0.218 11 D C 0.234 176.671 176.300 0.228 0.000 1.183 11 D CA 0.096 54.227 54.000 0.219 0.000 0.827 11 D CB 0.635 41.540 40.800 0.174 0.000 1.034 11 D HN 0.114 nan 8.370 nan 0.000 0.510 12 A N 0.748 123.758 122.820 0.317 0.000 2.477 12 A HA 0.514 4.833 4.320 -0.002 0.000 0.246 12 A C 0.948 178.637 177.584 0.175 0.000 1.078 12 A CA 0.405 52.613 52.037 0.286 0.000 0.770 12 A CB 0.771 20.005 19.000 0.389 0.000 1.011 12 A HN 0.177 nan 8.150 nan 0.000 0.494 13 A N 1.772 124.437 122.820 -0.259 0.000 2.530 13 A HA 0.405 4.724 4.320 -0.002 0.000 0.214 13 A C -0.274 176.592 177.584 -1.197 0.000 1.352 13 A CA -0.057 51.597 52.037 -0.638 0.000 1.035 13 A CB 0.171 18.908 19.000 -0.437 0.000 1.296 13 A HN 0.700 nan 8.150 nan 0.000 0.563 14 Y N 0.680 120.472 120.300 -0.846 0.000 2.518 14 Y HA 0.584 5.133 4.550 -0.001 0.000 0.344 14 Y C -0.684 174.870 175.900 -0.576 0.000 0.982 14 Y CA -0.683 57.077 58.100 -0.567 0.000 1.234 14 Y CB 0.020 38.357 38.460 -0.206 0.000 1.114 14 Y HN 0.186 nan 8.280 nan 0.000 0.515 15 F N 0.843 120.924 119.950 0.218 0.000 2.546 15 F HA 0.835 5.361 4.527 -0.002 0.000 0.320 15 F C 0.558 176.492 175.800 0.222 0.000 1.076 15 F CA -1.789 56.316 58.000 0.175 0.000 0.928 15 F CB 1.846 40.926 39.000 0.133 0.000 1.189 15 F HN 0.415 nan 8.300 nan 0.000 0.465 16 G N 0.088 109.165 108.800 0.462 0.000 2.658 16 G HA2 0.543 4.502 3.960 -0.002 0.000 0.292 16 G HA3 0.543 4.502 3.960 -0.002 0.000 0.292 16 G C -1.851 173.246 174.900 0.328 0.000 1.320 16 G CA -0.719 44.658 45.100 0.462 0.000 0.933 16 G HN 0.593 nan 8.290 nan 0.000 0.476 17 E N -0.815 119.555 120.200 0.284 0.000 2.277 17 E HA 0.608 4.957 4.350 -0.002 0.000 0.274 17 E C -0.163 176.564 176.600 0.212 0.000 1.022 17 E CA -0.610 55.907 56.400 0.196 0.000 0.853 17 E CB 1.262 31.045 29.700 0.138 0.000 1.086 17 E HN 0.520 nan 8.360 nan 0.000 0.397 18 I N -1.327 119.334 120.570 0.152 0.000 3.279 18 I HA 0.647 4.816 4.170 -0.002 0.000 0.315 18 I C -0.942 175.255 176.117 0.132 0.000 1.187 18 I CA -0.868 60.508 61.300 0.127 0.000 0.953 18 I CB 2.455 40.493 38.000 0.064 0.000 1.279 18 I HN 0.254 nan 8.210 nan 0.000 0.465 19 S N 1.910 117.666 115.700 0.094 0.000 2.549 19 S HA 0.766 5.235 4.470 -0.002 0.000 0.280 19 S C -0.804 173.837 174.600 0.069 0.000 1.109 19 S CA -0.534 57.737 58.200 0.119 0.000 0.905 19 S CB 1.891 65.131 63.200 0.067 0.000 1.081 19 S HN 0.501 nan 8.310 nan 0.000 0.477 20 I N 1.726 122.384 120.570 0.146 0.000 2.569 20 I HA 0.696 4.865 4.170 -0.002 0.000 0.290 20 I C 0.274 176.531 176.117 0.234 0.000 1.088 20 I CA -0.171 61.111 61.300 -0.030 0.000 1.047 20 I CB 1.875 39.597 38.000 -0.463 0.000 1.237 20 I HN 0.931 nan 8.210 nan 0.000 0.421 21 G N 3.682 112.591 108.800 0.181 0.000 2.603 21 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.686 21 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.686 21 G C -0.822 174.186 174.900 0.181 0.000 1.286 21 G CA -0.929 44.358 45.100 0.312 0.000 0.871 21 G HN 0.570 nan 8.290 nan 0.000 0.568 22 T N 3.359 118.011 114.554 0.164 0.000 2.906 22 T HA 0.670 5.019 4.350 -0.002 0.000 0.302 22 T C -2.221 172.525 174.700 0.075 0.000 1.002 22 T CA -0.524 61.635 62.100 0.099 0.000 0.988 22 T CB 2.623 71.544 68.868 0.089 0.000 0.972 22 T HN 0.675 nan 8.240 nan 0.000 0.447 23 P HA 0.282 nan 4.420 nan 0.000 0.273 23 P C -2.852 174.480 177.300 0.053 0.000 1.250 23 P CA -1.686 61.436 63.100 0.037 0.000 0.793 23 P CB -0.517 31.191 31.700 0.013 0.000 1.011 24 P HA 0.099 nan 4.420 nan 0.000 0.264 24 P C -0.488 176.834 177.300 0.036 0.000 1.193 24 P CA 0.737 63.870 63.100 0.055 0.000 0.763 24 P CB 0.094 31.812 31.700 0.030 0.000 0.810 25 Q N 2.702 122.558 119.800 0.093 0.000 2.348 25 Q HA 0.301 4.640 4.340 -0.002 0.000 0.265 25 Q C -0.415 175.504 176.000 -0.135 0.000 0.998 25 Q CA -0.764 55.034 55.803 -0.009 0.000 0.831 25 Q CB 1.203 30.040 28.738 0.165 0.000 1.251 25 Q HN 0.393 nan 8.270 nan 0.000 0.456 26 N N 2.356 120.854 118.700 -0.337 0.000 2.529 26 N HA 0.445 5.184 4.740 -0.002 0.000 0.278 26 N C -1.073 174.018 175.510 -0.698 0.000 1.146 26 N CA 0.363 53.220 53.050 -0.322 0.000 0.980 26 N CB 0.640 39.019 38.487 -0.180 0.000 1.124 26 N HN 0.331 nan 8.380 nan 0.000 0.458 27 F N 0.158 120.105 119.950 -0.005 0.000 2.601 27 F HA 0.413 4.939 4.527 -0.001 0.000 0.309 27 F C -0.167 175.611 175.800 -0.037 0.000 1.089 27 F CA -0.824 57.160 58.000 -0.026 0.000 0.940 27 F CB 1.481 40.443 39.000 -0.063 0.000 1.273 27 F HN 0.024 nan 8.300 nan 0.000 0.450 28 L N 3.981 125.290 121.223 0.143 0.000 2.264 28 L HA 0.730 5.068 4.340 -0.002 0.000 0.289 28 L C -0.471 176.393 176.870 -0.009 0.000 1.044 28 L CA -0.862 54.031 54.840 0.089 0.000 0.807 28 L CB 1.176 43.289 42.059 0.090 0.000 1.192 28 L HN 0.519 nan 8.230 nan 0.000 0.425 29 V N 1.961 121.805 119.914 -0.116 0.000 3.001 29 V HA 0.573 4.692 4.120 -0.002 0.000 0.314 29 V C -0.722 175.178 176.094 -0.323 0.000 1.099 29 V CA -1.122 60.976 62.300 -0.336 0.000 0.989 29 V CB 2.207 33.696 31.823 -0.557 0.000 1.040 29 V HN 0.536 nan 8.190 nan 0.000 0.434 30 L N 2.675 123.660 121.223 -0.397 0.000 2.265 30 L HA 0.613 4.952 4.340 -0.002 0.000 0.288 30 L C -0.745 175.928 176.870 -0.327 0.000 1.058 30 L CA -0.085 54.655 54.840 -0.167 0.000 0.809 30 L CB 0.399 42.225 42.059 -0.388 0.000 1.179 30 L HN 0.598 nan 8.230 nan 0.000 0.429 31 F N 3.927 123.876 119.950 -0.003 0.000 2.464 31 F HA 0.218 4.743 4.527 -0.002 0.000 0.353 31 F C 0.501 176.258 175.800 -0.071 0.000 1.191 31 F CA -0.266 57.699 58.000 -0.058 0.000 1.147 31 F CB 0.057 39.017 39.000 -0.067 0.000 1.294 31 F HN 0.490 nan 8.300 nan 0.000 0.583 32 D N 2.211 122.631 120.400 0.033 0.000 2.380 32 D HA 0.049 4.688 4.640 -0.002 0.000 0.230 32 D C 1.256 177.639 176.300 0.139 0.000 1.154 32 D CA -0.088 53.966 54.000 0.090 0.000 0.859 32 D CB 1.036 41.886 40.800 0.084 0.000 1.045 32 D HN 0.556 nan 8.370 nan 0.000 0.495 33 T N -0.025 114.628 114.554 0.166 0.000 3.118 33 T HA 0.085 4.434 4.350 -0.002 0.000 0.260 33 T C 1.513 176.470 174.700 0.428 0.000 1.139 33 T CA 0.311 62.571 62.100 0.268 0.000 1.085 33 T CB 0.165 69.112 68.868 0.131 0.000 0.934 33 T HN 0.302 nan 8.240 nan 0.000 0.518 34 G N -0.110 108.908 108.800 0.364 0.000 3.233 34 G HA2 0.478 4.437 3.960 -0.002 0.000 0.234 34 G HA3 0.478 4.437 3.960 -0.002 0.000 0.234 34 G C 0.135 175.228 174.900 0.322 0.000 1.137 34 G CA -0.391 44.966 45.100 0.428 0.000 0.763 34 G HN 0.485 nan 8.290 nan 0.000 0.549 35 S N -1.412 114.434 115.700 0.243 0.000 2.704 35 S HA 0.616 5.084 4.470 -0.002 0.000 0.296 35 S C 0.416 175.094 174.600 0.129 0.000 1.138 35 S CA -0.481 57.826 58.200 0.179 0.000 0.875 35 S CB 2.020 65.368 63.200 0.246 0.000 1.151 35 S HN 0.005 nan 8.310 nan 0.000 0.500 36 S N 0.434 116.199 115.700 0.108 0.000 2.787 36 S HA 0.265 4.734 4.470 -0.002 0.000 0.255 36 S C -0.284 174.385 174.600 0.115 0.000 1.051 36 S CA -0.348 57.905 58.200 0.089 0.000 1.124 36 S CB 0.060 63.286 63.200 0.042 0.000 1.104 36 S HN 0.620 nan 8.310 nan 0.000 0.623 37 N N 1.604 120.411 118.700 0.177 0.000 2.473 37 N HA 0.532 5.271 4.740 -0.002 0.000 0.291 37 N C -1.149 174.493 175.510 0.220 0.000 1.083 37 N CA -0.552 52.641 53.050 0.238 0.000 0.951 37 N CB 1.181 39.885 38.487 0.361 0.000 1.164 37 N HN 0.057 nan 8.380 nan 0.000 0.480 38 L N 4.290 125.613 121.223 0.166 0.000 2.275 38 L HA 0.619 4.958 4.340 -0.002 0.000 0.288 38 L C -1.209 175.740 176.870 0.131 0.000 1.046 38 L CA -0.469 54.401 54.840 0.051 0.000 0.805 38 L CB -0.017 42.046 42.059 0.006 0.000 1.193 38 L HN 0.629 nan 8.230 nan 0.000 0.426 39 W N 5.880 127.119 121.300 -0.101 0.000 3.137 39 W HA 0.727 5.385 4.660 -0.002 0.000 0.324 39 W C -2.005 174.392 176.519 -0.204 0.000 1.253 39 W CA -0.846 56.390 57.345 -0.181 0.000 1.183 39 W CB 0.805 30.166 29.460 -0.165 0.000 1.424 39 W HN 0.615 nan 8.180 nan 0.000 0.566 40 V N -1.765 118.172 119.914 0.038 0.000 3.188 40 V HA 0.719 4.838 4.120 -0.002 0.000 0.305 40 V C -2.878 173.333 176.094 0.195 0.000 1.232 40 V CA -2.555 59.623 62.300 -0.202 0.000 1.043 40 V CB 2.012 33.352 31.823 -0.805 0.000 1.068 40 V HN 0.415 nan 8.190 nan 0.000 0.439 41 P HA 0.339 nan 4.420 nan 0.000 0.285 41 P C -0.166 177.274 177.300 0.233 0.000 1.259 41 P CA 0.175 63.439 63.100 0.274 0.000 0.794 41 P CB 1.605 33.511 31.700 0.343 0.000 0.940 42 S N 1.363 117.160 115.700 0.162 0.000 2.686 42 S HA 0.190 4.659 4.470 -0.002 0.000 0.270 42 S C 1.523 176.118 174.600 -0.009 0.000 1.194 42 S CA -0.281 57.991 58.200 0.119 0.000 0.990 42 S CB 0.009 63.265 63.200 0.093 0.000 1.029 42 S HN 0.299 nan 8.310 nan 0.000 0.560 43 V N -1.524 118.238 119.914 -0.254 0.000 2.626 43 V HA -0.072 4.047 4.120 -0.002 0.000 0.252 43 V C 1.805 177.784 176.094 -0.193 0.000 1.067 43 V CA 1.087 63.226 62.300 -0.268 0.000 1.081 43 V CB -1.843 29.741 31.823 -0.398 0.000 0.686 43 V HN 0.845 nan 8.190 nan 0.000 0.468 44 Y N 0.222 120.570 120.300 0.081 0.000 2.639 44 Y HA 0.131 4.680 4.550 -0.002 0.000 0.297 44 Y C 1.828 177.757 175.900 0.050 0.000 1.151 44 Y CA -0.357 57.784 58.100 0.068 0.000 1.335 44 Y CB -1.259 37.259 38.460 0.096 0.000 0.994 44 Y HN 0.385 nan 8.280 nan 0.000 0.548 45 c N 2.421 121.102 118.600 0.134 0.000 2.192 45 c HA 0.241 4.810 4.570 -0.002 0.000 0.337 45 c C 0.946 175.091 174.090 0.090 0.000 1.103 45 c CA -0.348 56.042 56.329 0.103 0.000 1.581 45 c CB -1.279 41.291 42.510 0.099 0.000 2.070 45 c HN 0.543 nan 8.230 nan 0.000 0.485 46 Q N 3.068 122.916 119.800 0.080 0.000 2.198 46 Q HA 0.118 4.457 4.340 -0.002 0.000 0.209 46 Q C 1.012 177.039 176.000 0.046 0.000 0.848 46 Q CA -0.133 55.706 55.803 0.061 0.000 0.974 46 Q CB 0.361 29.135 28.738 0.060 0.000 1.115 46 Q HN 0.869 nan 8.270 nan 0.000 0.494 47 S N -0.024 115.705 115.700 0.048 0.000 2.584 47 S HA 0.041 4.510 4.470 -0.002 0.000 0.270 47 S C 1.134 175.752 174.600 0.030 0.000 1.346 47 S CA -0.541 57.678 58.200 0.033 0.000 1.018 47 S CB 1.031 64.249 63.200 0.031 0.000 0.899 47 S HN 0.097 nan 8.310 nan 0.000 0.542 48 Q N 1.177 120.982 119.800 0.008 0.000 2.181 48 Q HA -0.077 4.262 4.340 -0.002 0.000 0.205 48 Q C 2.309 178.296 176.000 -0.021 0.000 0.980 48 Q CA 1.757 57.553 55.803 -0.012 0.000 0.862 48 Q CB -1.086 27.636 28.738 -0.027 0.000 0.905 48 Q HN 0.965 nan 8.270 nan 0.000 0.429 49 A N -0.947 121.871 122.820 -0.002 0.000 2.209 49 A HA -0.074 4.244 4.320 -0.002 0.000 0.212 49 A C 2.131 179.785 177.584 0.117 0.000 1.158 49 A CA 0.740 52.783 52.037 0.010 0.000 0.742 49 A CB -0.317 18.708 19.000 0.042 0.000 0.790 49 A HN 0.397 nan 8.150 nan 0.000 0.472 50 c N -1.899 116.783 118.600 0.137 0.000 2.406 50 c HA 0.028 4.596 4.570 -0.002 0.000 0.343 50 c C 2.961 177.138 174.090 0.146 0.000 1.397 50 c CA 1.166 57.620 56.329 0.210 0.000 2.069 50 c CB -0.613 42.010 42.510 0.188 0.000 2.374 50 c HN 0.762 nan 8.230 nan 0.000 0.545 51 T N 0.657 115.251 114.554 0.066 0.000 2.896 51 T HA -0.170 4.179 4.350 -0.002 0.000 0.270 51 T C 1.379 176.064 174.700 -0.026 0.000 1.104 51 T CA 1.966 64.079 62.100 0.022 0.000 1.115 51 T CB -0.598 68.271 68.868 0.002 0.000 0.843 51 T HN 0.615 nan 8.240 nan 0.000 0.523 52 S N -0.443 115.212 115.700 -0.075 0.000 2.528 52 S HA 0.109 4.578 4.470 -0.002 0.000 0.219 52 S C 0.691 175.102 174.600 -0.315 0.000 0.985 52 S CA -0.544 57.535 58.200 -0.201 0.000 0.914 52 S CB -0.328 62.701 63.200 -0.284 0.000 0.776 52 S HN 0.648 nan 8.310 nan 0.000 0.526 53 H N 1.535 120.511 119.070 -0.157 0.000 2.517 53 H HA 0.462 5.017 4.556 -0.001 0.000 0.346 53 H C -0.230 175.073 175.328 -0.042 0.000 1.222 53 H CA -0.504 55.460 56.048 -0.140 0.000 1.314 53 H CB 1.245 30.908 29.762 -0.165 0.000 1.609 53 H HN 0.155 nan 8.280 nan 0.000 0.571 54 S N 1.571 117.343 115.700 0.121 0.000 2.505 54 S HA 0.258 4.727 4.470 -0.002 0.000 0.276 54 S C 0.412 175.188 174.600 0.293 0.000 1.274 54 S CA -0.421 57.794 58.200 0.026 0.000 1.053 54 S CB 0.384 63.451 63.200 -0.223 0.000 0.919 54 S HN 0.341 nan 8.310 nan 0.000 0.490 55 R N 1.363 122.007 120.500 0.240 0.000 2.670 55 R HA 0.407 4.746 4.340 -0.002 0.000 0.289 55 R C -1.020 175.525 176.300 0.408 0.000 0.965 55 R CA -0.715 55.610 56.100 0.375 0.000 0.899 55 R CB 1.414 31.819 30.300 0.175 0.000 1.173 55 R HN 0.559 nan 8.270 nan 0.000 0.456 56 F N 2.548 122.744 119.950 0.409 0.000 2.427 56 F HA 0.208 4.734 4.527 -0.001 0.000 0.352 56 F C 0.003 175.839 175.800 0.061 0.000 1.100 56 F CA -0.308 57.907 58.000 0.359 0.000 1.191 56 F CB 0.699 39.911 39.000 0.353 0.000 1.128 56 F HN 0.334 nan 8.300 nan 0.000 0.533 57 N N 8.162 126.410 118.700 -0.753 0.000 2.564 57 N HA 0.335 5.073 4.740 -0.002 0.000 0.248 57 N C -2.249 172.712 175.510 -0.915 0.000 0.986 57 N CA -2.399 50.260 53.050 -0.653 0.000 0.921 57 N CB 1.658 39.905 38.487 -0.400 0.000 1.136 57 N HN 0.253 nan 8.380 nan 0.000 0.509 58 P HA -0.077 nan 4.420 nan 0.000 0.218 58 P C 1.055 178.145 177.300 -0.350 0.000 1.148 58 P CA 1.101 63.813 63.100 -0.647 0.000 0.822 58 P CB 0.452 31.697 31.700 -0.759 0.000 0.784 59 S N 0.039 115.600 115.700 -0.232 0.000 2.370 59 S HA -0.196 4.273 4.470 -0.002 0.000 0.226 59 S C 1.617 176.160 174.600 -0.096 0.000 1.033 59 S CA 1.301 59.439 58.200 -0.103 0.000 1.011 59 S CB -0.962 62.197 63.200 -0.067 0.000 0.852 59 S HN 0.401 nan 8.310 nan 0.000 0.457 60 E N 0.895 120.998 120.200 -0.162 0.000 2.515 60 E HA 0.056 4.405 4.350 -0.002 0.000 0.201 60 E C 0.338 176.897 176.600 -0.069 0.000 1.071 60 E CA 0.034 56.361 56.400 -0.121 0.000 0.880 60 E CB 0.125 29.727 29.700 -0.164 0.000 0.828 60 E HN 0.186 nan 8.360 nan 0.000 0.540 61 S N -0.116 115.562 115.700 -0.037 0.000 2.454 61 S HA 0.181 4.650 4.470 -0.002 0.000 0.306 61 S C 0.817 175.501 174.600 0.141 0.000 1.100 61 S CA -0.658 57.596 58.200 0.089 0.000 1.087 61 S CB 1.398 64.736 63.200 0.230 0.000 1.019 61 S HN 0.127 nan 8.310 nan 0.000 0.480 62 S N 2.288 118.064 115.700 0.126 0.000 2.548 62 S HA 0.021 4.490 4.470 -0.002 0.000 0.215 62 S C 1.069 175.755 174.600 0.143 0.000 0.976 62 S CA 0.563 58.834 58.200 0.117 0.000 0.908 62 S CB -0.371 62.876 63.200 0.077 0.000 0.781 62 S HN 0.822 nan 8.310 nan 0.000 0.519 63 T N -2.030 112.638 114.554 0.189 0.000 3.129 63 T HA 0.290 4.639 4.350 -0.002 0.000 0.267 63 T C -0.077 174.771 174.700 0.248 0.000 1.018 63 T CA -0.621 61.586 62.100 0.178 0.000 0.903 63 T CB -0.627 68.326 68.868 0.141 0.000 1.067 63 T HN 0.404 nan 8.240 nan 0.000 0.549 64 Y N 2.323 122.747 120.300 0.207 0.000 2.346 64 Y HA 0.553 5.102 4.550 -0.001 0.000 0.330 64 Y C 0.236 176.267 175.900 0.218 0.000 1.178 64 Y CA -0.177 58.091 58.100 0.279 0.000 1.331 64 Y CB 0.898 39.570 38.460 0.353 0.000 1.253 64 Y HN 0.222 nan 8.280 nan 0.000 0.529 65 S N 3.184 118.498 115.700 -0.644 0.000 2.638 65 S HA 0.767 5.236 4.470 -0.002 0.000 0.274 65 S C -1.116 173.146 174.600 -0.563 0.000 1.157 65 S CA -0.096 57.842 58.200 -0.438 0.000 0.826 65 S CB 1.860 64.953 63.200 -0.178 0.000 1.139 65 S HN 0.969 nan 8.310 nan 0.000 0.474 66 T N 1.084 115.537 114.554 -0.168 0.000 2.770 66 T HA 0.449 4.798 4.350 -0.002 0.000 0.323 66 T C -1.448 173.297 174.700 0.075 0.000 1.683 66 T CA -0.505 61.625 62.100 0.049 0.000 1.024 66 T CB 1.017 69.895 68.868 0.018 0.000 1.557 66 T HN 0.529 nan 8.240 nan 0.000 0.494 67 N N 0.409 119.207 118.700 0.164 0.000 2.170 67 N HA 0.260 4.999 4.740 -0.002 0.000 0.222 67 N C 1.256 176.816 175.510 0.084 0.000 1.218 67 N CA 0.859 53.971 53.050 0.102 0.000 0.889 67 N CB 1.008 39.577 38.487 0.137 0.000 1.083 67 N HN 1.103 nan 8.380 nan 0.000 0.520 68 G N 1.365 110.204 108.800 0.065 0.000 2.189 68 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.267 68 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.267 68 G C 0.181 175.152 174.900 0.118 0.000 0.975 68 G CA 0.489 45.599 45.100 0.016 0.000 0.644 68 G HN 0.501 nan 8.290 nan 0.000 0.537 69 Q N 1.779 121.697 119.800 0.197 0.000 2.263 69 Q HA 0.369 4.708 4.340 -0.002 0.000 0.289 69 Q C 0.958 177.155 176.000 0.329 0.000 1.061 69 Q CA 0.625 56.584 55.803 0.261 0.000 0.927 69 Q CB 0.193 29.119 28.738 0.313 0.000 1.154 69 Q HN 0.555 nan 8.270 nan 0.000 0.378 70 T N 2.666 117.371 114.554 0.251 0.000 2.870 70 T HA 0.278 4.627 4.350 -0.002 0.000 0.300 70 T C -0.376 174.415 174.700 0.152 0.000 0.989 70 T CA -0.576 61.637 62.100 0.189 0.000 1.139 70 T CB 0.237 69.166 68.868 0.102 0.000 0.920 70 T HN 0.453 nan 8.240 nan 0.000 0.537 71 F N 1.892 121.681 119.950 -0.269 0.000 2.458 71 F HA 0.672 5.198 4.527 -0.002 0.000 0.336 71 F C -0.403 175.161 175.800 -0.392 0.000 1.114 71 F CA -0.803 56.817 58.000 -0.634 0.000 0.987 71 F CB 1.796 39.949 39.000 -1.412 0.000 1.130 71 F HN 0.659 nan 8.300 nan 0.000 0.458 72 S N 6.762 121.953 115.700 -0.850 0.000 2.668 72 S HA 0.588 5.057 4.470 -0.002 0.000 0.277 72 S C -1.383 172.826 174.600 -0.652 0.000 1.170 72 S CA -0.678 57.041 58.200 -0.802 0.000 0.994 72 S CB 0.773 63.743 63.200 -0.384 0.000 1.051 72 S HN 0.762 nan 8.310 nan 0.000 0.484 73 L N 5.052 125.829 121.223 -0.744 0.000 2.408 73 L HA 0.489 4.828 4.340 -0.002 0.000 0.257 73 L C -0.070 176.594 176.870 -0.343 0.000 1.053 73 L CA -0.302 54.278 54.840 -0.434 0.000 0.922 73 L CB 1.119 42.920 42.059 -0.430 0.000 1.261 73 L HN 0.577 nan 8.230 nan 0.000 0.458 74 Q N 1.291 120.945 119.800 -0.242 0.000 2.378 74 Q HA 0.881 5.219 4.340 -0.002 0.000 0.276 74 Q C -0.974 174.955 176.000 -0.118 0.000 1.083 74 Q CA -0.475 55.217 55.803 -0.185 0.000 0.856 74 Q CB 2.806 31.440 28.738 -0.174 0.000 1.383 74 Q HN 0.417 nan 8.270 nan 0.000 0.458 78 G N -0.460 108.294 108.800 -0.077 0.000 2.579 78 G HA2 0.797 4.755 3.960 -0.002 0.000 0.292 78 G HA3 0.797 4.755 3.960 -0.002 0.000 0.292 78 G C -1.017 173.788 174.900 -0.158 0.000 1.484 78 G CA 0.018 45.050 45.100 -0.113 0.000 0.813 78 G HN 1.298 nan 8.290 nan 0.000 0.515 79 S N -0.000 115.574 115.700 -0.210 0.000 2.673 79 S HA 0.668 5.137 4.470 -0.002 0.000 0.256 79 S C -1.320 173.078 174.600 -0.336 0.000 1.141 79 S CA -0.408 57.647 58.200 -0.241 0.000 1.109 79 S CB 0.977 64.066 63.200 -0.186 0.000 1.101 79 S HN 0.785 nan 8.310 nan 0.000 0.471 80 L N 3.092 124.052 121.223 -0.438 0.000 2.381 80 L HA 0.862 5.201 4.340 -0.002 0.000 0.274 80 L C -0.342 176.134 176.870 -0.656 0.000 0.988 80 L CA 0.016 54.509 54.840 -0.579 0.000 0.824 80 L CB 1.878 43.467 42.059 -0.783 0.000 1.263 80 L HN 0.682 nan 8.230 nan 0.000 0.410 81 T N 1.110 115.366 114.554 -0.497 0.000 2.933 81 T HA 0.958 5.307 4.350 -0.002 0.000 0.305 81 T C -0.076 174.446 174.700 -0.298 0.000 1.092 81 T CA -0.242 61.576 62.100 -0.470 0.000 1.008 81 T CB 2.118 70.798 68.868 -0.313 0.000 1.102 81 T HN 0.881 nan 8.240 nan 0.000 0.469 82 G N 1.283 109.927 108.800 -0.261 0.000 2.593 82 G HA2 0.550 4.509 3.960 -0.002 0.000 0.103 82 G HA3 0.550 4.509 3.960 -0.002 0.000 0.103 82 G C -2.117 172.455 174.900 -0.548 0.000 1.103 82 G CA -0.667 44.102 45.100 -0.552 0.000 1.109 82 G HN 0.861 nan 8.290 nan 0.000 0.516 83 F N -1.452 118.506 119.950 0.013 0.000 2.662 83 F HA 0.803 5.329 4.527 -0.002 0.000 0.312 83 F C -1.295 174.273 175.800 -0.388 0.000 1.113 83 F CA -1.902 56.035 58.000 -0.106 0.000 0.951 83 F CB 0.939 39.940 39.000 0.002 0.000 1.344 83 F HN 0.288 nan 8.300 nan 0.000 0.462 84 F N 1.470 121.470 119.950 0.083 0.000 2.421 84 F HA 0.645 5.172 4.527 -0.002 0.000 0.358 84 F C 0.814 176.431 175.800 -0.305 0.000 1.115 84 F CA -0.488 57.367 58.000 -0.242 0.000 1.160 84 F CB 0.901 39.785 39.000 -0.194 0.000 1.123 84 F HN 0.731 nan 8.300 nan 0.000 0.508 85 G N 2.371 110.912 108.800 -0.431 0.000 2.597 85 G HA2 0.611 4.570 3.960 -0.002 0.000 0.317 85 G HA3 0.611 4.570 3.960 -0.002 0.000 0.317 85 G C -2.126 172.457 174.900 -0.528 0.000 1.230 85 G CA -0.529 44.340 45.100 -0.385 0.000 0.996 85 G HN 0.383 nan 8.290 nan 0.000 0.490 86 Y N -0.519 119.702 120.300 -0.132 0.000 2.457 86 Y HA 0.614 5.163 4.550 -0.002 0.000 0.343 86 Y C -0.188 175.815 175.900 0.173 0.000 0.994 86 Y CA -0.902 57.262 58.100 0.107 0.000 1.031 86 Y CB 2.874 41.322 38.460 -0.021 0.000 1.246 86 Y HN 0.544 nan 8.280 nan 0.000 0.449 87 D N -0.606 120.014 120.400 0.366 0.000 2.779 87 D HA 0.278 4.917 4.640 -0.002 0.000 0.331 87 D C -1.266 175.066 176.300 0.054 0.000 1.331 87 D CA -0.515 53.618 54.000 0.222 0.000 0.866 87 D CB 2.260 43.237 40.800 0.295 0.000 1.409 87 D HN 0.391 nan 8.370 nan 0.000 0.486 88 T N 1.209 115.787 114.554 0.039 0.000 2.749 88 T HA 0.395 4.744 4.350 -0.002 0.000 0.295 88 T C -0.045 174.608 174.700 -0.078 0.000 0.936 88 T CA -0.297 61.801 62.100 -0.002 0.000 1.060 88 T CB 0.222 69.113 68.868 0.037 0.000 0.904 88 T HN 0.184 nan 8.240 nan 0.000 0.500 89 L N 4.818 125.980 121.223 -0.103 0.000 2.265 89 L HA 0.498 4.837 4.340 -0.002 0.000 0.288 89 L C -0.150 176.672 176.870 -0.081 0.000 1.058 89 L CA 0.247 55.004 54.840 -0.138 0.000 0.809 89 L CB 0.797 42.760 42.059 -0.160 0.000 1.179 89 L HN 0.535 nan 8.230 nan 0.000 0.429 90 T N 4.863 119.384 114.554 -0.055 0.000 2.786 90 T HA 0.597 4.946 4.350 -0.002 0.000 0.283 90 T C -0.772 173.915 174.700 -0.022 0.000 0.992 90 T CA -0.387 61.696 62.100 -0.028 0.000 0.954 90 T CB 1.348 70.218 68.868 0.002 0.000 0.934 90 T HN 0.338 nan 8.240 nan 0.000 0.440 91 V N 5.270 125.160 119.914 -0.039 0.000 2.385 91 V HA 0.305 4.424 4.120 -0.002 0.000 0.277 91 V C 0.452 176.548 176.094 0.002 0.000 1.012 91 V CA -0.630 61.657 62.300 -0.022 0.000 0.832 91 V CB 0.599 32.331 31.823 -0.151 0.000 1.028 91 V HN 0.972 nan 8.190 nan 0.000 0.436 92 Q N 2.401 122.225 119.800 0.039 0.000 1.802 92 Q HA -0.344 3.995 4.340 -0.002 0.000 0.387 92 Q C 1.904 177.919 176.000 0.025 0.000 0.822 92 Q CA 1.993 57.822 55.803 0.043 0.000 0.840 92 Q CB -1.496 27.279 28.738 0.061 0.000 3.553 92 Q HN 0.974 nan 8.270 nan 0.000 0.735 93 S N 0.597 116.313 115.700 0.026 0.000 2.515 93 S HA 0.107 4.576 4.470 -0.002 0.000 0.231 93 S C 1.123 175.726 174.600 0.006 0.000 0.987 93 S CA 0.384 58.595 58.200 0.018 0.000 0.936 93 S CB -0.289 62.925 63.200 0.024 0.000 0.766 93 S HN 0.325 nan 8.310 nan 0.000 0.528 94 I N 2.052 122.616 120.570 -0.010 0.000 2.441 94 I HA 0.266 4.435 4.170 -0.002 0.000 0.287 94 I C 0.155 176.247 176.117 -0.041 0.000 1.049 94 I CA -0.061 61.218 61.300 -0.035 0.000 1.381 94 I CB 0.821 38.768 38.000 -0.088 0.000 1.409 94 I HN 0.257 nan 8.210 nan 0.000 0.523 95 Q N 5.459 125.240 119.800 -0.032 0.000 2.347 95 Q HA 0.603 4.942 4.340 -0.002 0.000 0.271 95 Q C -1.441 174.542 176.000 -0.028 0.000 1.064 95 Q CA -0.771 55.016 55.803 -0.027 0.000 0.800 95 Q CB 3.435 32.169 28.738 -0.007 0.000 1.304 95 Q HN 0.409 nan 8.270 nan 0.000 0.438 96 V N 3.721 123.615 119.914 -0.034 0.000 2.398 96 V HA 0.353 4.472 4.120 -0.002 0.000 0.282 96 V C -2.345 173.745 176.094 -0.006 0.000 1.014 96 V CA -1.552 60.733 62.300 -0.024 0.000 0.838 96 V CB 1.512 33.310 31.823 -0.041 0.000 1.018 96 V HN 0.630 nan 8.190 nan 0.000 0.432 97 P HA 0.301 nan 4.420 nan 0.000 0.278 97 P C -0.086 177.244 177.300 0.050 0.000 1.238 97 P CA -0.024 63.094 63.100 0.030 0.000 0.794 97 P CB 0.682 32.398 31.700 0.027 0.000 0.955 98 N N -1.100 117.652 118.700 0.085 0.000 2.780 98 N HA -0.179 4.560 4.740 -0.002 0.000 0.248 98 N C -0.067 175.578 175.510 0.225 0.000 1.102 98 N CA 0.755 53.894 53.050 0.148 0.000 0.697 98 N CB -1.541 36.980 38.487 0.057 0.000 1.028 98 N HN 0.588 nan 8.380 nan 0.000 0.554 99 Q N 1.776 121.669 119.800 0.155 0.000 2.307 99 Q HA 0.249 4.588 4.340 -0.002 0.000 0.259 99 Q C 0.011 176.112 176.000 0.168 0.000 0.998 99 Q CA 0.039 55.910 55.803 0.112 0.000 0.923 99 Q CB 0.617 29.353 28.738 -0.003 0.000 1.196 99 Q HN 0.279 nan 8.270 nan 0.000 0.416 100 E N 3.585 123.831 120.200 0.078 0.000 2.413 100 E HA 0.333 4.682 4.350 -0.002 0.000 0.263 100 E C -1.030 175.609 176.600 0.065 0.000 1.015 100 E CA -0.130 56.138 56.400 -0.220 0.000 0.916 100 E CB 0.292 29.782 29.700 -0.350 0.000 0.947 100 E HN 0.527 nan 8.360 nan 0.000 0.440 101 F N 0.398 120.216 119.950 -0.219 0.000 2.703 101 F HA 0.551 5.077 4.527 -0.002 0.000 0.308 101 F C -0.581 175.100 175.800 -0.198 0.000 1.126 101 F CA -1.098 56.813 58.000 -0.149 0.000 0.959 101 F CB 0.586 39.444 39.000 -0.237 0.000 1.297 101 F HN 0.368 nan 8.300 nan 0.000 0.441 102 G N 1.968 110.515 108.800 -0.422 0.000 2.372 102 G HA2 0.571 4.530 3.960 -0.002 0.000 0.283 102 G HA3 0.571 4.530 3.960 -0.002 0.000 0.283 102 G C -1.774 172.524 174.900 -1.004 0.000 1.177 102 G CA -0.689 43.607 45.100 -1.341 0.000 0.842 102 G HN 0.620 nan 8.290 nan 0.000 0.503 103 L N 2.376 122.992 121.223 -1.012 0.000 2.294 103 L HA 0.401 4.740 4.340 -0.002 0.000 0.283 103 L C 0.715 177.363 176.870 -0.370 0.000 1.015 103 L CA -0.407 54.171 54.840 -0.437 0.000 0.831 103 L CB 1.769 43.719 42.059 -0.183 0.000 1.217 103 L HN 0.611 nan 8.230 nan 0.000 0.420 104 S N 1.209 116.845 115.700 -0.107 0.000 2.578 104 S HA 0.426 4.894 4.470 -0.002 0.000 0.283 104 S C 0.420 174.976 174.600 -0.073 0.000 1.195 104 S CA -0.657 57.517 58.200 -0.044 0.000 1.050 104 S CB 1.291 64.445 63.200 -0.076 0.000 1.012 104 S HN 0.667 nan 8.310 nan 0.000 0.511 105 E N 1.254 121.382 120.200 -0.119 0.000 2.463 105 E HA 0.144 4.492 4.350 -0.002 0.000 0.193 105 E C -0.651 175.932 176.600 -0.027 0.000 1.041 105 E CA -0.136 56.244 56.400 -0.032 0.000 0.879 105 E CB 0.013 29.682 29.700 -0.051 0.000 0.997 105 E HN 0.845 nan 8.360 nan 0.000 0.478 106 N N 0.268 118.920 118.700 -0.080 0.000 2.591 106 N HA 0.024 4.763 4.740 -0.002 0.000 0.263 106 N C -1.019 174.396 175.510 -0.158 0.000 1.308 106 N CA -1.011 51.985 53.050 -0.090 0.000 0.837 106 N CB 0.708 39.123 38.487 -0.120 0.000 1.548 106 N HN -0.156 nan 8.380 nan 0.000 0.493 107 E N 0.566 120.694 120.200 -0.120 0.000 2.373 107 E HA 0.135 4.484 4.350 -0.002 0.000 0.267 107 E C -1.721 174.665 176.600 -0.356 0.000 1.032 107 E CA -1.272 54.986 56.400 -0.237 0.000 0.889 107 E CB 0.767 30.508 29.700 0.069 0.000 0.984 107 E HN 0.499 nan 8.360 nan 0.000 0.425 108 P HA -0.046 nan 4.420 nan 0.000 0.218 108 P C 0.406 177.578 177.300 -0.212 0.000 1.149 108 P CA 1.263 64.129 63.100 -0.390 0.000 0.817 108 P CB 0.308 31.799 31.700 -0.349 0.000 0.785 109 G N -2.186 106.527 108.800 -0.145 0.000 2.608 109 G HA2 0.307 4.266 3.960 -0.002 0.000 0.291 109 G HA3 0.307 4.266 3.960 -0.002 0.000 0.291 109 G C 0.446 175.295 174.900 -0.086 0.000 1.425 109 G CA -0.084 44.945 45.100 -0.118 0.000 0.787 109 G HN -0.214 nan 8.290 nan 0.000 0.484 110 T N 0.821 115.240 114.554 -0.224 0.000 2.720 110 T HA -0.141 4.208 4.350 -0.002 0.000 0.268 110 T C 2.055 176.719 174.700 -0.061 0.000 1.037 110 T CA 1.640 63.628 62.100 -0.186 0.000 1.144 110 T CB -0.169 68.480 68.868 -0.366 0.000 0.864 110 T HN 0.406 nan 8.240 nan 0.000 0.444 111 N N 0.774 119.493 118.700 0.032 0.000 2.571 111 N HA 0.043 4.782 4.740 -0.002 0.000 0.189 111 N C 1.192 176.827 175.510 0.209 0.000 1.154 111 N CA 0.068 53.257 53.050 0.232 0.000 0.907 111 N CB -0.483 38.239 38.487 0.391 0.000 0.977 111 N HN 0.295 nan 8.380 nan 0.000 0.449 112 F N 1.280 121.216 119.950 -0.023 0.000 2.250 112 F HA -0.118 4.408 4.527 -0.001 0.000 0.301 112 F C 2.045 177.835 175.800 -0.017 0.000 1.077 112 F CA 0.518 58.482 58.000 -0.061 0.000 1.348 112 F CB -0.364 38.569 39.000 -0.111 0.000 1.040 112 F HN -0.117 nan 8.300 nan 0.000 0.509 113 V N -0.485 119.336 119.914 -0.155 0.000 2.913 113 V HA -0.268 3.851 4.120 -0.002 0.000 0.260 113 V C 1.312 177.176 176.094 -0.384 0.000 1.098 113 V CA 1.668 63.762 62.300 -0.343 0.000 1.121 113 V CB -0.713 30.817 31.823 -0.489 0.000 0.714 113 V HN 0.410 nan 8.190 nan 0.000 0.487 114 Y N 0.077 120.360 120.300 -0.028 0.000 2.458 114 Y HA 0.596 5.144 4.550 -0.002 0.000 0.256 114 Y C 1.232 177.105 175.900 -0.045 0.000 1.159 114 Y CA -0.325 57.760 58.100 -0.025 0.000 1.261 114 Y CB -0.572 37.914 38.460 0.043 0.000 1.119 114 Y HN 0.228 nan 8.280 nan 0.000 0.524 115 A N 0.660 123.474 122.820 -0.010 0.000 2.440 115 A HA 0.203 4.522 4.320 -0.002 0.000 0.251 115 A C 1.011 178.464 177.584 -0.219 0.000 1.089 115 A CA -0.304 51.642 52.037 -0.152 0.000 0.779 115 A CB 0.548 19.174 19.000 -0.623 0.000 1.022 115 A HN 0.240 nan 8.150 nan 0.000 0.492 116 Q N 0.830 120.586 119.800 -0.073 0.000 2.402 116 Q HA 0.098 4.437 4.340 -0.002 0.000 0.206 116 Q C 0.158 176.033 176.000 -0.208 0.000 0.919 116 Q CA 0.465 56.239 55.803 -0.049 0.000 0.923 116 Q CB -0.235 28.632 28.738 0.216 0.000 1.048 116 Q HN 0.802 nan 8.270 nan 0.000 0.515 117 F N -0.793 118.822 119.950 -0.558 0.000 2.370 117 F HA 0.394 4.920 4.527 -0.001 0.000 0.324 117 F C 0.706 176.396 175.800 -0.184 0.000 1.116 117 F CA -0.739 56.806 58.000 -0.758 0.000 1.123 117 F CB 0.824 38.946 39.000 -1.464 0.000 1.238 117 F HN -0.289 nan 8.300 nan 0.000 0.536 118 D N 0.589 120.998 120.400 0.015 0.000 2.525 118 D HA 0.253 4.892 4.640 -0.002 0.000 0.248 118 D C 0.803 177.100 176.300 -0.004 0.000 1.000 118 D CA 0.859 54.927 54.000 0.113 0.000 0.923 118 D CB 0.843 41.814 40.800 0.286 0.000 1.101 118 D HN 0.766 nan 8.370 nan 0.000 0.493 119 G N -0.154 108.517 108.800 -0.215 0.000 2.870 119 G HA2 0.602 4.561 3.960 -0.002 0.000 0.299 119 G HA3 0.602 4.561 3.960 -0.002 0.000 0.299 119 G C -1.669 172.685 174.900 -0.910 0.000 1.324 119 G CA -0.406 44.143 45.100 -0.919 0.000 0.808 119 G HN -0.031 nan 8.290 nan 0.000 0.535 120 I N 0.071 119.896 120.570 -1.242 0.000 2.619 120 I HA 0.479 4.648 4.170 -0.002 0.000 0.292 120 I C -0.408 175.391 176.117 -0.530 0.000 1.100 120 I CA -0.374 60.443 61.300 -0.804 0.000 1.043 120 I CB 2.404 40.043 38.000 -0.601 0.000 1.239 120 I HN 0.479 nan 8.210 nan 0.000 0.420 121 M N 5.274 124.639 119.600 -0.391 0.000 2.044 121 M HA 0.597 5.076 4.480 -0.002 0.000 0.333 121 M C -0.054 176.207 176.300 -0.064 0.000 1.004 121 M CA -0.454 54.722 55.300 -0.205 0.000 0.954 121 M CB 0.748 33.242 32.600 -0.176 0.000 1.468 121 M HN 0.751 nan 8.290 nan 0.000 0.414 122 G N 4.678 113.484 108.800 0.010 0.000 2.378 122 G HA2 0.413 4.372 3.960 -0.002 0.000 0.255 122 G HA3 0.413 4.372 3.960 -0.002 0.000 0.255 122 G C 0.008 174.945 174.900 0.062 0.000 1.270 122 G CA -0.527 44.617 45.100 0.072 0.000 0.876 122 G HN 0.897 nan 8.290 nan 0.000 0.521 123 L N 1.752 123.021 121.223 0.076 0.000 3.014 123 L HA 0.318 4.657 4.340 -0.002 0.000 0.263 123 L C 1.500 178.614 176.870 0.407 0.000 1.207 123 L CA -0.291 54.583 54.840 0.057 0.000 1.017 123 L CB 0.024 41.844 42.059 -0.399 0.000 1.360 123 L HN 0.604 nan 8.230 nan 0.000 0.560 124 A N -0.971 122.022 122.820 0.288 0.000 2.301 124 A HA 0.458 4.777 4.320 -0.002 0.000 0.287 124 A C -0.689 176.874 177.584 -0.035 0.000 1.274 124 A CA -0.241 51.897 52.037 0.168 0.000 0.865 124 A CB 0.063 19.105 19.000 0.069 0.000 1.324 124 A HN 0.101 nan 8.150 nan 0.000 0.508 125 Y N -0.169 119.970 120.300 -0.269 0.000 2.578 125 Y HA 0.165 4.714 4.550 -0.002 0.000 0.339 125 Y C -1.353 174.481 175.900 -0.110 0.000 1.231 125 Y CA -0.555 57.417 58.100 -0.213 0.000 1.461 125 Y CB 0.068 38.354 38.460 -0.291 0.000 1.323 125 Y HN 0.459 nan 8.280 nan 0.000 0.590 126 P HA -0.240 nan 4.420 nan 0.000 0.215 126 P C 1.074 178.389 177.300 0.025 0.000 1.153 126 P CA 2.519 65.639 63.100 0.032 0.000 0.853 126 P CB 0.085 31.805 31.700 0.032 0.000 0.788 127 A N -0.834 122.010 122.820 0.039 0.000 2.186 127 A HA -0.154 4.165 4.320 -0.002 0.000 0.219 127 A C 1.992 179.555 177.584 -0.035 0.000 1.159 127 A CA 1.100 53.134 52.037 -0.004 0.000 0.680 127 A CB -1.433 17.553 19.000 -0.023 0.000 0.787 127 A HN 0.201 nan 8.150 nan 0.000 0.467 128 L N -0.997 120.196 121.223 -0.050 0.000 2.554 128 L HA 0.136 4.475 4.340 -0.002 0.000 0.225 128 L C 1.007 177.852 176.870 -0.042 0.000 1.104 128 L CA 0.314 55.092 54.840 -0.103 0.000 0.866 128 L CB -0.205 41.725 42.059 -0.216 0.000 1.047 128 L HN 0.383 nan 8.230 nan 0.000 0.468 129 S N 0.067 115.765 115.700 -0.004 0.000 2.549 129 S HA 0.135 4.603 4.470 -0.002 0.000 0.283 129 S C 0.093 174.720 174.600 0.045 0.000 1.320 129 S CA -0.446 57.775 58.200 0.035 0.000 1.058 129 S CB 0.802 64.018 63.200 0.027 0.000 0.882 129 S HN 0.056 nan 8.310 nan 0.000 0.498 130 V N 6.004 125.979 119.914 0.101 0.000 2.572 130 V HA 0.153 4.272 4.120 -0.002 0.000 0.291 130 V C 0.651 176.825 176.094 0.133 0.000 1.039 130 V CA 0.210 62.580 62.300 0.116 0.000 1.055 130 V CB 0.664 32.571 31.823 0.141 0.000 0.969 130 V HN 1.093 nan 8.190 nan 0.000 0.482 131 D N 2.929 123.374 120.400 0.074 0.000 3.059 131 D HA -0.208 4.430 4.640 -0.002 0.000 0.220 131 D C 0.807 177.054 176.300 -0.088 0.000 1.169 131 D CA 1.227 55.242 54.000 0.025 0.000 0.902 131 D CB -0.862 40.018 40.800 0.134 0.000 1.116 131 D HN 1.039 nan 8.370 nan 0.000 0.417 132 E N -2.675 117.488 120.200 -0.061 0.000 2.971 132 E HA -0.255 4.094 4.350 -0.002 0.000 0.278 132 E C 0.344 176.854 176.600 -0.149 0.000 1.009 132 E CA 0.901 57.254 56.400 -0.078 0.000 0.862 132 E CB -1.301 28.363 29.700 -0.060 0.000 1.436 132 E HN 0.637 nan 8.360 nan 0.000 0.434 133 A N 0.722 123.394 122.820 -0.247 0.000 2.540 133 A HA 0.222 4.541 4.320 -0.002 0.000 0.239 133 A C 0.709 178.201 177.584 -0.153 0.000 1.061 133 A CA 0.711 52.520 52.037 -0.380 0.000 0.758 133 A CB 0.326 19.044 19.000 -0.471 0.000 0.991 133 A HN 0.147 nan 8.150 nan 0.000 0.502 134 T N 3.107 117.585 114.554 -0.126 0.000 2.902 134 T HA 0.240 4.589 4.350 -0.002 0.000 0.301 134 T C 0.778 175.470 174.700 -0.013 0.000 1.012 134 T CA 0.598 62.673 62.100 -0.040 0.000 1.151 134 T CB 0.045 68.911 68.868 -0.003 0.000 0.946 134 T HN 0.702 nan 8.240 nan 0.000 0.542 135 T N 2.875 117.432 114.554 0.005 0.000 2.904 135 T HA 0.366 4.715 4.350 -0.002 0.000 0.290 135 T C 1.690 176.398 174.700 0.013 0.000 1.018 135 T CA -0.224 61.888 62.100 0.020 0.000 1.075 135 T CB 1.051 69.936 68.868 0.028 0.000 0.986 135 T HN 0.675 nan 8.240 nan 0.000 0.523 136 A N 3.331 126.155 122.820 0.006 0.000 1.892 136 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 136 A C 2.354 179.924 177.584 -0.022 0.000 1.188 136 A CA 1.474 53.493 52.037 -0.029 0.000 0.631 136 A CB -0.539 18.436 19.000 -0.043 0.000 0.822 136 A HN 0.741 nan 8.150 nan 0.000 0.447 137 M N -0.677 118.939 119.600 0.027 0.000 2.159 137 M HA -0.170 4.309 4.480 -0.002 0.000 0.263 137 M C 2.283 178.616 176.300 0.054 0.000 1.063 137 M CA 1.468 56.812 55.300 0.072 0.000 1.110 137 M CB -1.375 31.321 32.600 0.161 0.000 1.374 137 M HN 0.551 nan 8.290 nan 0.000 0.411 138 Q N -0.675 119.149 119.800 0.039 0.000 2.096 138 Q HA -0.140 4.199 4.340 -0.002 0.000 0.204 138 Q C 2.102 178.116 176.000 0.022 0.000 0.982 138 Q CA 1.650 57.471 55.803 0.031 0.000 0.850 138 Q CB -0.412 28.340 28.738 0.023 0.000 0.901 138 Q HN 0.665 nan 8.270 nan 0.000 0.422 139 G N 0.493 109.300 108.800 0.011 0.000 2.404 139 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.215 139 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.215 139 G C 1.395 176.293 174.900 -0.005 0.000 1.174 139 G CA 0.617 45.719 45.100 0.005 0.000 0.780 139 G HN 0.167 nan 8.290 nan 0.000 0.537 140 M N 0.069 119.657 119.600 -0.020 0.000 2.080 140 M HA -0.095 4.384 4.480 -0.002 0.000 0.260 140 M C 2.684 178.991 176.300 0.011 0.000 1.068 140 M CA 1.119 56.404 55.300 -0.026 0.000 1.109 140 M CB -0.460 32.106 32.600 -0.056 0.000 1.342 140 M HN 0.120 nan 8.290 nan 0.000 0.405 141 V N 0.174 120.108 119.914 0.032 0.000 2.270 141 V HA -0.247 3.871 4.120 -0.002 0.000 0.245 141 V C 2.475 178.587 176.094 0.030 0.000 1.043 141 V CA 1.626 63.952 62.300 0.043 0.000 1.014 141 V CB -0.815 31.041 31.823 0.056 0.000 0.645 141 V HN 0.482 nan 8.190 nan 0.000 0.447 142 Q N -0.370 119.445 119.800 0.024 0.000 2.181 142 Q HA -0.204 4.135 4.340 -0.002 0.000 0.205 142 Q C 2.178 178.187 176.000 0.015 0.000 0.980 142 Q CA 1.128 56.943 55.803 0.019 0.000 0.862 142 Q CB -0.349 28.399 28.738 0.018 0.000 0.905 142 Q HN 0.608 nan 8.270 nan 0.000 0.429 143 E N -0.501 119.706 120.200 0.012 0.000 2.347 143 E HA -0.044 4.305 4.350 -0.002 0.000 0.196 143 E C 1.060 177.667 176.600 0.012 0.000 1.008 143 E CA 0.809 57.215 56.400 0.009 0.000 0.852 143 E CB 0.032 29.733 29.700 0.002 0.000 0.783 143 E HN 0.554 nan 8.360 nan 0.000 0.505 144 G N 0.449 109.259 108.800 0.017 0.000 2.136 144 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.242 144 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.242 144 G C 1.100 176.013 174.900 0.022 0.000 0.989 144 G CA 0.734 45.846 45.100 0.020 0.000 0.682 144 G HN 0.446 nan 8.290 nan 0.000 0.522 145 A N -0.856 121.975 122.820 0.018 0.000 2.066 145 A HA 0.547 4.866 4.320 -0.002 0.000 0.218 145 A C 1.270 178.875 177.584 0.036 0.000 1.157 145 A CA 1.179 53.226 52.037 0.017 0.000 0.670 145 A CB 0.001 18.999 19.000 -0.004 0.000 0.804 145 A HN 0.806 nan 8.150 nan 0.000 0.453 146 L N -1.286 119.967 121.223 0.050 0.000 2.331 146 L HA 0.307 4.645 4.340 -0.002 0.000 0.275 146 L C 1.210 178.121 176.870 0.069 0.000 1.022 146 L CA -0.635 54.251 54.840 0.077 0.000 0.812 146 L CB 1.553 43.679 42.059 0.111 0.000 1.257 146 L HN 0.042 nan 8.230 nan 0.000 0.435 147 T N -0.243 114.356 114.554 0.074 0.000 2.915 147 T HA -0.037 4.312 4.350 -0.002 0.000 0.269 147 T C 0.434 175.171 174.700 0.060 0.000 1.071 147 T CA 1.011 63.147 62.100 0.061 0.000 1.132 147 T CB -0.087 68.819 68.868 0.062 0.000 0.878 147 T HN 0.737 nan 8.240 nan 0.000 0.479 148 S N 0.477 116.222 115.700 0.075 0.000 2.547 148 S HA 0.391 4.860 4.470 -0.002 0.000 0.270 148 S C -3.189 171.467 174.600 0.093 0.000 1.150 148 S CA -1.505 56.736 58.200 0.068 0.000 0.850 148 S CB 2.058 65.292 63.200 0.057 0.000 1.118 148 S HN -0.071 nan 8.310 nan 0.000 0.461 149 P HA 0.358 nan 4.420 nan 0.000 0.230 149 P C -0.923 176.457 177.300 0.132 0.000 1.791 149 P CA -0.043 63.127 63.100 0.117 0.000 1.020 149 P CB -0.340 31.412 31.700 0.087 0.000 1.977 150 V N 3.369 123.372 119.914 0.148 0.000 2.971 150 V HA 0.622 4.741 4.120 -0.002 0.000 0.309 150 V C -0.405 175.782 176.094 0.154 0.000 1.130 150 V CA -0.709 61.641 62.300 0.083 0.000 0.964 150 V CB 2.235 34.088 31.823 0.049 0.000 1.029 150 V HN 0.313 nan 8.190 nan 0.000 0.427 151 F N 0.717 120.672 119.950 0.008 0.000 2.613 151 F HA 0.951 5.477 4.527 -0.002 0.000 0.310 151 F C -0.407 175.322 175.800 -0.120 0.000 1.085 151 F CA -0.701 57.234 58.000 -0.109 0.000 0.945 151 F CB 1.740 40.599 39.000 -0.234 0.000 1.298 151 F HN 0.378 nan 8.300 nan 0.000 0.455 152 S N 0.677 116.354 115.700 -0.039 0.000 2.671 152 S HA 0.906 5.375 4.470 -0.002 0.000 0.299 152 S C -1.363 173.179 174.600 -0.097 0.000 1.116 152 S CA -0.913 57.178 58.200 -0.183 0.000 0.912 152 S CB 2.100 65.118 63.200 -0.303 0.000 1.130 152 S HN 0.686 nan 8.310 nan 0.000 0.501 153 V N 1.781 121.580 119.914 -0.191 0.000 2.686 153 V HA 0.540 4.659 4.120 -0.002 0.000 0.306 153 V C -1.834 174.269 176.094 0.015 0.000 1.065 153 V CA -0.636 61.636 62.300 -0.046 0.000 0.894 153 V CB 1.648 33.504 31.823 0.056 0.000 1.004 153 V HN 0.898 nan 8.190 nan 0.000 0.424 154 Y N 5.356 125.666 120.300 0.017 0.000 2.373 154 Y HA 0.805 5.354 4.550 -0.002 0.000 0.336 154 Y C -1.434 174.447 175.900 -0.032 0.000 0.979 154 Y CA -0.903 57.273 58.100 0.127 0.000 1.080 154 Y CB 1.640 40.266 38.460 0.276 0.000 1.190 154 Y HN 0.564 nan 8.280 nan 0.000 0.446 155 L N 5.873 126.674 121.223 -0.704 0.000 2.386 155 L HA 0.717 5.056 4.340 -0.002 0.000 0.271 155 L C -0.617 175.755 176.870 -0.830 0.000 0.993 155 L CA -0.938 53.442 54.840 -0.768 0.000 0.819 155 L CB 2.338 43.907 42.059 -0.816 0.000 1.294 155 L HN 0.740 nan 8.230 nan 0.000 0.414 156 S N 0.652 116.049 115.700 -0.504 0.000 2.568 156 S HA 1.016 5.485 4.470 -0.002 0.000 0.302 156 S C -0.382 174.195 174.600 -0.038 0.000 1.082 156 S CA -0.155 57.877 58.200 -0.281 0.000 1.009 156 S CB 2.045 65.170 63.200 -0.125 0.000 1.069 156 S HN 0.893 nan 8.310 nan 0.000 0.500 164 G N -0.412 108.495 108.800 0.178 0.000 2.564 164 G HA2 0.647 4.606 3.960 -0.002 0.000 0.139 164 G HA3 0.647 4.606 3.960 -0.002 0.000 0.139 164 G C -1.349 173.693 174.900 0.238 0.000 1.147 164 G CA 1.084 46.294 45.100 0.184 0.000 1.031 164 G HN 2.011 nan 8.290 nan 0.000 0.482 165 A N -1.473 121.492 122.820 0.243 0.000 2.604 165 A HA 0.761 5.080 4.320 -0.002 0.000 0.295 165 A C -1.554 176.051 177.584 0.035 0.000 1.067 165 A CA -0.263 51.861 52.037 0.145 0.000 0.683 165 A CB 1.803 20.899 19.000 0.160 0.000 1.281 165 A HN 1.659 nan 8.150 nan 0.000 0.407 166 V N 1.646 121.478 119.914 -0.137 0.000 2.378 166 V HA 0.483 4.602 4.120 -0.002 0.000 0.288 166 V C -0.558 175.306 176.094 -0.383 0.000 1.016 166 V CA -0.500 61.557 62.300 -0.405 0.000 0.840 166 V CB 1.466 32.738 31.823 -0.918 0.000 0.994 166 V HN 0.684 nan 8.190 nan 0.000 0.431 167 V N 5.875 125.620 119.914 -0.281 0.000 2.313 167 V HA 0.452 4.571 4.120 -0.002 0.000 0.278 167 V C -0.388 175.617 176.094 -0.148 0.000 1.017 167 V CA -0.463 61.768 62.300 -0.115 0.000 0.823 167 V CB 0.832 32.691 31.823 0.061 0.000 1.010 167 V HN 0.626 nan 8.190 nan 0.000 0.443 168 F N 2.923 122.895 119.950 0.037 0.000 2.410 168 F HA 0.626 5.152 4.527 -0.002 0.000 0.348 168 F C 1.417 177.269 175.800 0.087 0.000 1.106 168 F CA 0.813 58.856 58.000 0.071 0.000 1.163 168 F CB 1.396 40.400 39.000 0.007 0.000 1.129 168 F HN 0.713 nan 8.300 nan 0.000 0.516 169 G N 1.221 110.198 108.800 0.296 0.000 2.195 169 G HA2 0.117 4.076 3.960 -0.002 0.000 0.246 169 G HA3 0.117 4.076 3.960 -0.002 0.000 0.246 169 G C 0.275 175.262 174.900 0.144 0.000 0.984 169 G CA -0.109 45.108 45.100 0.194 0.000 0.633 169 G HN 1.529 nan 8.290 nan 0.000 0.525 170 G N -2.092 106.791 108.800 0.139 0.000 2.452 170 G HA2 0.646 4.605 3.960 -0.002 0.000 0.224 170 G HA3 0.646 4.605 3.960 -0.002 0.000 0.224 170 G C -0.558 174.429 174.900 0.145 0.000 1.208 170 G CA 0.819 45.995 45.100 0.127 0.000 0.946 170 G HN 1.848 nan 8.290 nan 0.000 0.481 171 V N -2.194 117.830 119.914 0.184 0.000 3.074 171 V HA 0.861 4.980 4.120 -0.002 0.000 0.314 171 V C -1.526 174.700 176.094 0.220 0.000 1.117 171 V CA -0.713 61.760 62.300 0.289 0.000 1.014 171 V CB 2.174 34.226 31.823 0.382 0.000 1.057 171 V HN 0.798 nan 8.190 nan 0.000 0.438 172 D N 1.572 122.095 120.400 0.207 0.000 2.453 172 D HA 0.335 4.974 4.640 -0.002 0.000 0.238 172 D C 1.183 177.370 176.300 -0.189 0.000 1.088 172 D CA 0.338 54.340 54.000 0.004 0.000 0.854 172 D CB 1.932 42.716 40.800 -0.026 0.000 1.076 172 D HN 0.877 nan 8.370 nan 0.000 0.533 173 S N 1.823 117.364 115.700 -0.266 0.000 2.493 173 S HA -0.187 4.281 4.470 -0.002 0.000 0.243 173 S C 1.544 175.683 174.600 -0.767 0.000 0.991 173 S CA 1.214 58.989 58.200 -0.709 0.000 0.957 173 S CB -0.322 62.621 63.200 -0.427 0.000 0.756 173 S HN 0.365 nan 8.310 nan 0.000 0.521 174 S N 0.874 116.282 115.700 -0.487 0.000 2.558 174 S HA 0.280 4.749 4.470 -0.002 0.000 0.217 174 S C 1.411 175.715 174.600 -0.493 0.000 0.975 174 S CA -0.091 57.858 58.200 -0.417 0.000 0.912 174 S CB -0.558 62.477 63.200 -0.275 0.000 0.776 174 S HN 0.564 nan 8.310 nan 0.000 0.526 175 L N 0.281 121.125 121.223 -0.632 0.000 2.567 175 L HA 0.348 4.687 4.340 -0.002 0.000 0.225 175 L C 0.429 176.963 176.870 -0.560 0.000 1.119 175 L CA -0.222 54.134 54.840 -0.807 0.000 0.871 175 L CB -0.269 41.263 42.059 -0.878 0.000 1.036 175 L HN 0.551 nan 8.230 nan 0.000 0.459 176 Y N -3.609 116.352 120.300 -0.565 0.000 2.669 176 Y HA 0.744 5.292 4.550 -0.002 0.000 0.335 176 Y C -0.524 175.264 175.900 -0.188 0.000 1.116 176 Y CA -1.243 56.660 58.100 -0.328 0.000 1.081 176 Y CB 1.179 39.414 38.460 -0.376 0.000 1.297 176 Y HN -0.360 nan 8.280 nan 0.000 0.484 177 T N 1.148 115.793 114.554 0.152 0.000 2.907 177 T HA 0.655 5.004 4.350 -0.002 0.000 0.292 177 T C 0.038 174.856 174.700 0.197 0.000 1.043 177 T CA 0.242 62.382 62.100 0.067 0.000 1.003 177 T CB 1.152 70.042 68.868 0.036 0.000 1.084 177 T HN 1.588 nan 8.240 nan 0.000 0.483 178 G N 2.078 110.948 108.800 0.116 0.000 2.645 178 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.239 178 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.239 178 G C -0.499 174.466 174.900 0.109 0.000 1.331 178 G CA -0.477 44.694 45.100 0.118 0.000 0.890 178 G HN 0.797 nan 8.290 nan 0.000 0.572 179 Q N -1.018 118.740 119.800 -0.072 0.000 2.318 179 Q HA 0.606 4.945 4.340 -0.002 0.000 0.222 179 Q C 0.328 175.993 176.000 -0.557 0.000 1.003 179 Q CA -0.407 55.199 55.803 -0.328 0.000 0.936 179 Q CB 1.215 29.589 28.738 -0.605 0.000 1.204 179 Q HN 0.494 nan 8.270 nan 0.000 0.524 180 I N 1.699 121.886 120.570 -0.638 0.000 2.336 180 I HA 0.194 4.363 4.170 -0.002 0.000 0.292 180 I C -1.094 174.478 176.117 -0.909 0.000 0.991 180 I CA -0.523 60.319 61.300 -0.764 0.000 1.227 180 I CB 0.501 37.962 38.000 -0.898 0.000 1.366 180 I HN 0.461 nan 8.210 nan 0.000 0.466 181 Y N 4.715 124.796 120.300 -0.366 0.000 2.335 181 Y HA 0.291 4.839 4.550 -0.002 0.000 0.339 181 Y C -0.416 175.313 175.900 -0.286 0.000 0.987 181 Y CA -0.559 57.429 58.100 -0.186 0.000 1.140 181 Y CB 0.806 39.337 38.460 0.119 0.000 1.173 181 Y HN 0.461 nan 8.280 nan 0.000 0.486 182 W N 2.223 123.590 121.300 0.111 0.000 2.375 182 W HA 0.720 5.378 4.660 -0.002 0.000 0.336 182 W C -0.402 176.130 176.519 0.022 0.000 1.160 182 W CA -0.724 56.615 57.345 -0.010 0.000 1.266 182 W CB 1.258 30.701 29.460 -0.030 0.000 1.195 182 W HN 0.548 nan 8.180 nan 0.000 0.599 183 A N 3.701 126.659 122.820 0.229 0.000 2.455 183 A HA 0.651 4.970 4.320 -0.002 0.000 0.300 183 A C -2.669 174.982 177.584 0.112 0.000 1.040 183 A CA -1.741 50.377 52.037 0.135 0.000 0.697 183 A CB 1.274 20.308 19.000 0.057 0.000 1.265 183 A HN 0.368 nan 8.150 nan 0.000 0.407 184 P HA 0.231 nan 4.420 nan 0.000 0.271 184 P C -0.262 177.089 177.300 0.085 0.000 1.218 184 P CA 0.048 63.196 63.100 0.080 0.000 0.780 184 P CB 1.008 32.743 31.700 0.059 0.000 0.901 185 V N 3.540 123.516 119.914 0.104 0.000 2.508 185 V HA 0.007 4.126 4.120 -0.002 0.000 0.281 185 V C 2.147 178.258 176.094 0.029 0.000 1.041 185 V CA 0.736 63.098 62.300 0.103 0.000 1.016 185 V CB 0.371 32.275 31.823 0.135 0.000 0.984 185 V HN 0.785 nan 8.190 nan 0.000 0.478 186 T N 1.732 116.302 114.554 0.027 0.000 2.851 186 T HA -0.059 4.290 4.350 -0.002 0.000 0.262 186 T C 0.724 175.405 174.700 -0.032 0.000 1.043 186 T CA 0.638 62.743 62.100 0.008 0.000 1.140 186 T CB 0.115 69.001 68.868 0.030 0.000 0.872 186 T HN 0.558 nan 8.240 nan 0.000 0.446 187 Q N 0.925 120.691 119.800 -0.056 0.000 2.337 187 Q HA 0.238 4.576 4.340 -0.002 0.000 0.264 187 Q C -1.542 174.305 176.000 -0.255 0.000 1.007 187 Q CA -0.294 55.445 55.803 -0.107 0.000 0.727 187 Q CB 1.433 30.149 28.738 -0.036 0.000 1.256 187 Q HN 0.472 nan 8.270 nan 0.000 0.467 188 E N 5.058 124.983 120.200 -0.459 0.000 1.774 188 E HA 0.066 4.415 4.350 -0.002 0.000 0.265 188 E C -0.110 175.942 176.600 -0.912 0.000 1.207 188 E CA 0.208 55.943 56.400 -1.108 0.000 1.054 188 E CB 0.574 29.574 29.700 -1.166 0.000 1.074 188 E HN 0.564 nan 8.360 nan 0.000 0.433 189 L N 1.280 122.152 121.223 -0.586 0.000 3.189 189 L HA 0.207 4.546 4.340 -0.002 0.000 0.167 189 L C -0.217 176.527 176.870 -0.210 0.000 1.284 189 L CA -0.160 54.512 54.840 -0.281 0.000 0.916 189 L CB 0.280 42.258 42.059 -0.135 0.000 1.792 189 L HN 0.322 nan 8.230 nan 0.000 0.559 190 Y N -1.130 119.134 120.300 -0.060 0.000 2.344 190 Y HA 0.055 4.604 4.550 -0.002 0.000 0.330 190 Y C -0.582 175.324 175.900 0.009 0.000 1.330 190 Y CA 0.115 58.239 58.100 0.039 0.000 1.479 190 Y CB 0.238 38.760 38.460 0.102 0.000 1.428 190 Y HN 0.105 nan 8.280 nan 0.000 0.544 191 W N 2.256 123.821 121.300 0.441 0.000 2.072 191 W HA 0.320 4.979 4.660 -0.002 0.000 0.413 191 W C -0.254 176.414 176.519 0.248 0.000 0.865 191 W CA -0.182 57.387 57.345 0.374 0.000 1.579 191 W CB 0.056 29.781 29.460 0.441 0.000 1.720 191 W HN 0.239 nan 8.180 nan 0.000 0.301 192 Q N 4.265 124.254 119.800 0.315 0.000 2.282 192 Q HA 0.662 5.001 4.340 -0.002 0.000 0.260 192 Q C -0.355 175.729 176.000 0.139 0.000 0.964 192 Q CA -0.609 55.307 55.803 0.189 0.000 0.880 192 Q CB 1.290 30.105 28.738 0.128 0.000 1.286 192 Q HN 0.585 nan 8.270 nan 0.000 0.445 193 I N -0.765 119.864 120.570 0.098 0.000 3.074 193 I HA 0.817 4.986 4.170 -0.002 0.000 0.310 193 I C -0.247 175.902 176.117 0.053 0.000 1.153 193 I CA -1.351 59.989 61.300 0.067 0.000 0.993 193 I CB 1.981 40.004 38.000 0.038 0.000 1.237 193 I HN 0.610 nan 8.210 nan 0.000 0.443 194 G N 2.593 111.426 108.800 0.055 0.000 2.400 194 G HA2 0.678 4.637 3.960 -0.002 0.000 0.301 194 G HA3 0.678 4.637 3.960 -0.002 0.000 0.301 194 G C -0.830 174.106 174.900 0.060 0.000 1.154 194 G CA -0.730 44.408 45.100 0.063 0.000 0.852 194 G HN 0.573 nan 8.290 nan 0.000 0.511 195 I N 1.130 121.742 120.570 0.070 0.000 2.339 195 I HA 0.208 4.377 4.170 -0.002 0.000 0.290 195 I C 0.814 176.992 176.117 0.101 0.000 0.994 195 I CA -0.337 61.008 61.300 0.075 0.000 1.191 195 I CB 2.267 40.290 38.000 0.038 0.000 1.343 195 I HN 0.690 nan 8.210 nan 0.000 0.458 196 E N 3.972 124.230 120.200 0.096 0.000 2.112 196 E HA 0.056 4.405 4.350 -0.002 0.000 0.190 196 E C -0.131 176.516 176.600 0.077 0.000 0.979 196 E CA 0.820 57.269 56.400 0.082 0.000 0.814 196 E CB 0.417 30.157 29.700 0.066 0.000 0.762 196 E HN 0.562 nan 8.360 nan 0.000 0.460 197 E N -0.690 119.553 120.200 0.072 0.000 2.390 197 E HA 0.257 4.606 4.350 -0.002 0.000 0.280 197 E C -1.724 174.895 176.600 0.031 0.000 0.992 197 E CA -0.606 55.821 56.400 0.045 0.000 0.790 197 E CB 1.973 31.661 29.700 -0.020 0.000 1.248 197 E HN -0.094 nan 8.360 nan 0.000 0.447 198 F N 2.698 122.529 119.950 -0.198 0.000 2.477 198 F HA 0.460 4.986 4.527 -0.002 0.000 0.335 198 F C -1.785 173.760 175.800 -0.425 0.000 1.130 198 F CA -0.712 57.051 58.000 -0.394 0.000 0.948 198 F CB 0.581 39.367 39.000 -0.357 0.000 1.154 198 F HN 0.227 nan 8.300 nan 0.000 0.439 199 L N 6.416 127.033 121.223 -1.010 0.000 2.330 199 L HA 0.601 4.940 4.340 -0.002 0.000 0.271 199 L C -0.633 175.625 176.870 -1.020 0.000 1.013 199 L CA -0.997 53.358 54.840 -0.809 0.000 0.816 199 L CB 1.910 43.678 42.059 -0.485 0.000 1.287 199 L HN 0.489 nan 8.230 nan 0.000 0.435 200 I N 1.122 121.285 120.570 -0.678 0.000 2.468 200 I HA 0.416 4.584 4.170 -0.002 0.000 0.284 200 I C 0.571 176.509 176.117 -0.298 0.000 1.038 200 I CA -0.587 60.413 61.300 -0.502 0.000 1.083 200 I CB 1.624 39.365 38.000 -0.432 0.000 1.223 200 I HN 0.738 nan 8.210 nan 0.000 0.443 201 G N 4.153 112.822 108.800 -0.218 0.000 2.246 201 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.273 201 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.273 201 G C 1.016 175.825 174.900 -0.151 0.000 1.055 201 G CA 0.550 45.566 45.100 -0.140 0.000 0.851 201 G HN 1.495 nan 8.290 nan 0.000 0.500 202 G N -1.436 107.251 108.800 -0.188 0.000 2.245 202 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.264 202 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.264 202 G C 0.589 175.381 174.900 -0.180 0.000 0.985 202 G CA 1.511 46.509 45.100 -0.170 0.000 0.625 202 G HN 2.079 nan 8.290 nan 0.000 0.536 203 Q N 0.300 119.981 119.800 -0.198 0.000 2.256 203 Q HA 0.758 5.097 4.340 -0.002 0.000 0.254 203 Q C 0.219 176.068 176.000 -0.251 0.000 0.916 203 Q CA -0.278 55.413 55.803 -0.187 0.000 0.932 203 Q CB 1.701 30.346 28.738 -0.154 0.000 1.207 203 Q HN 1.106 nan 8.270 nan 0.000 0.426 204 A N 2.649 125.345 122.820 -0.207 0.000 2.548 204 A HA 0.099 4.418 4.320 -0.002 0.000 0.247 204 A C 1.108 178.530 177.584 -0.269 0.000 1.067 204 A CA 0.186 52.089 52.037 -0.223 0.000 0.757 204 A CB 0.106 19.025 19.000 -0.136 0.000 0.996 204 A HN 0.982 nan 8.150 nan 0.000 0.504 205 S N 2.581 118.036 115.700 -0.409 0.000 2.489 205 S HA 0.277 4.746 4.470 -0.002 0.000 0.228 205 S C 1.589 175.981 174.600 -0.346 0.000 0.995 205 S CA 1.010 58.842 58.200 -0.613 0.000 0.934 205 S CB -0.350 62.038 63.200 -1.354 0.000 0.771 205 S HN 2.525 nan 8.310 nan 0.000 0.522 206 G N 0.311 109.026 108.800 -0.141 0.000 2.212 206 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.266 206 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.266 206 G C 0.591 175.605 174.900 0.190 0.000 0.978 206 G CA 0.419 45.541 45.100 0.037 0.000 0.632 206 G HN 0.498 nan 8.290 nan 0.000 0.537 207 W N -0.075 121.169 121.300 -0.093 0.000 2.387 207 W HA 0.203 4.862 4.660 -0.002 0.000 0.272 207 W C 1.781 178.349 176.519 0.083 0.000 1.224 207 W CA 0.604 57.812 57.345 -0.229 0.000 1.210 207 W CB -1.085 27.991 29.460 -0.640 0.000 1.125 207 W HN 0.415 nan 8.180 nan 0.000 0.572 208 c N 0.542 119.340 118.600 0.329 0.000 2.513 208 c HA 0.197 4.766 4.570 -0.002 0.000 0.281 208 c C 2.082 176.279 174.090 0.178 0.000 1.501 208 c CA -0.092 56.404 56.329 0.279 0.000 1.749 208 c CB -1.601 41.071 42.510 0.270 0.000 2.955 208 c HN 0.235 nan 8.230 nan 0.000 0.532 209 S N 1.164 116.963 115.700 0.164 0.000 2.370 209 S HA -0.179 4.290 4.470 -0.002 0.000 0.226 209 S C 0.985 175.644 174.600 0.099 0.000 1.033 209 S CA 1.465 59.732 58.200 0.112 0.000 1.011 209 S CB -0.151 63.113 63.200 0.106 0.000 0.852 209 S HN 0.662 nan 8.310 nan 0.000 0.457 210 E N 1.257 121.525 120.200 0.113 0.000 2.437 210 E HA 0.496 4.845 4.350 -0.002 0.000 0.195 210 E C 0.637 177.300 176.600 0.105 0.000 1.029 210 E CA 0.334 56.790 56.400 0.093 0.000 0.948 210 E CB 0.268 30.019 29.700 0.084 0.000 1.082 210 E HN 0.642 nan 8.360 nan 0.000 0.456 211 G N -0.396 108.480 108.800 0.126 0.000 2.731 211 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.686 211 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.686 211 G C 0.031 175.038 174.900 0.178 0.000 1.395 211 G CA -0.533 44.649 45.100 0.137 0.000 0.870 211 G HN 0.287 nan 8.290 nan 0.000 0.591 212 c N 1.690 120.413 118.600 0.205 0.000 2.668 212 c HA 0.941 5.510 4.570 -0.002 0.000 0.355 212 c C -0.074 174.136 174.090 0.200 0.000 1.277 212 c CA -0.840 55.653 56.329 0.274 0.000 1.787 212 c CB 2.051 44.836 42.510 0.458 0.000 2.233 212 c HN 0.894 nan 8.230 nan 0.000 0.495 213 Q N 0.321 120.259 119.800 0.229 0.000 2.394 213 Q HA 0.755 5.094 4.340 -0.002 0.000 0.273 213 Q C -0.876 175.229 176.000 0.175 0.000 1.089 213 Q CA -0.178 55.715 55.803 0.150 0.000 0.812 213 Q CB 2.151 30.953 28.738 0.106 0.000 1.353 213 Q HN 0.905 nan 8.270 nan 0.000 0.438 214 A N 2.349 125.221 122.820 0.087 0.000 2.449 214 A HA 0.786 5.105 4.320 -0.002 0.000 0.302 214 A C -1.024 176.588 177.584 0.048 0.000 1.048 214 A CA -0.584 51.480 52.037 0.045 0.000 0.708 214 A CB 1.082 20.009 19.000 -0.122 0.000 1.274 214 A HN 0.658 nan 8.150 nan 0.000 0.410 215 I N 2.332 122.932 120.570 0.051 0.000 2.355 215 I HA 0.281 4.450 4.170 -0.002 0.000 0.288 215 I C -0.599 175.601 176.117 0.138 0.000 0.999 215 I CA -0.822 60.538 61.300 0.101 0.000 1.163 215 I CB 1.960 39.961 38.000 0.001 0.000 1.316 215 I HN 0.358 nan 8.210 nan 0.000 0.454 216 V N 5.217 125.279 119.914 0.247 0.000 2.405 216 V HA 0.152 4.271 4.120 -0.002 0.000 0.264 216 V C -0.306 176.004 176.094 0.359 0.000 1.048 216 V CA 0.010 62.483 62.300 0.289 0.000 0.966 216 V CB 0.740 32.788 31.823 0.375 0.000 1.015 216 V HN 0.624 nan 8.190 nan 0.000 0.477 217 D N 3.237 123.801 120.400 0.273 0.000 2.473 217 D HA 0.253 4.892 4.640 -0.002 0.000 0.253 217 D C 1.142 177.587 176.300 0.242 0.000 1.233 217 D CA -0.167 53.997 54.000 0.274 0.000 0.908 217 D CB 1.902 42.841 40.800 0.231 0.000 1.170 217 D HN 0.560 nan 8.370 nan 0.000 0.558 218 T N -0.003 114.690 114.554 0.231 0.000 3.072 218 T HA 0.049 4.398 4.350 -0.002 0.000 0.266 218 T C 1.848 176.683 174.700 0.225 0.000 1.127 218 T CA 0.586 62.802 62.100 0.194 0.000 1.107 218 T CB 0.004 68.958 68.868 0.143 0.000 0.910 218 T HN 0.343 nan 8.240 nan 0.000 0.513 219 G N 0.624 109.587 108.800 0.270 0.000 2.534 219 G HA2 0.109 4.068 3.960 -0.002 0.000 0.217 219 G HA3 0.109 4.068 3.960 -0.002 0.000 0.217 219 G C 0.636 175.715 174.900 0.299 0.000 1.128 219 G CA 0.715 46.031 45.100 0.360 0.000 0.784 219 G HN 0.630 nan 8.290 nan 0.000 0.542 220 T N -1.756 112.938 114.554 0.233 0.000 2.887 220 T HA 0.481 4.830 4.350 -0.002 0.000 0.288 220 T C 1.223 176.045 174.700 0.203 0.000 1.021 220 T CA 0.262 62.483 62.100 0.201 0.000 1.000 220 T CB 1.818 70.782 68.868 0.160 0.000 1.034 220 T HN -0.054 nan 8.240 nan 0.000 0.467 221 S N 3.102 118.921 115.700 0.198 0.000 2.388 221 S HA 0.290 4.759 4.470 -0.002 0.000 0.223 221 S C 0.794 175.514 174.600 0.200 0.000 1.034 221 S CA 0.232 58.552 58.200 0.200 0.000 0.963 221 S CB -0.396 62.916 63.200 0.186 0.000 0.827 221 S HN 0.609 nan 8.310 nan 0.000 0.481 222 L N 1.151 122.492 121.223 0.198 0.000 2.416 222 L HA 0.512 4.851 4.340 -0.002 0.000 0.263 222 L C 0.073 177.080 176.870 0.227 0.000 1.065 222 L CA -0.843 54.127 54.840 0.218 0.000 0.798 222 L CB 0.592 42.785 42.059 0.225 0.000 1.267 222 L HN 0.172 nan 8.230 nan 0.000 0.467 223 L N 0.779 122.159 121.223 0.262 0.000 2.313 223 L HA 0.211 4.550 4.340 -0.002 0.000 0.282 223 L C -0.559 176.466 176.870 0.260 0.000 1.092 223 L CA 0.026 55.041 54.840 0.292 0.000 0.831 223 L CB 0.977 43.255 42.059 0.365 0.000 1.159 223 L HN 0.629 nan 8.230 nan 0.000 0.442 224 T N 4.256 118.952 114.554 0.237 0.000 2.749 224 T HA 0.434 4.783 4.350 -0.002 0.000 0.287 224 T C -0.188 174.588 174.700 0.126 0.000 0.970 224 T CA -0.409 61.786 62.100 0.159 0.000 0.980 224 T CB 1.567 70.507 68.868 0.119 0.000 0.924 224 T HN 0.252 nan 8.240 nan 0.000 0.456 225 V N 5.822 125.696 119.914 -0.066 0.000 2.581 225 V HA 0.394 4.513 4.120 -0.002 0.000 0.303 225 V C -2.340 173.400 176.094 -0.591 0.000 1.041 225 V CA -2.680 59.325 62.300 -0.491 0.000 0.907 225 V CB 1.735 33.348 31.823 -0.350 0.000 0.994 225 V HN 0.637 nan 8.190 nan 0.000 0.442 226 P HA 0.015 nan 4.420 nan 0.000 0.263 226 P C 0.693 177.576 177.300 -0.696 0.000 1.195 226 P CA 0.366 63.028 63.100 -0.729 0.000 0.762 226 P CB 0.428 31.604 31.700 -0.873 0.000 0.799 227 Q N 3.725 123.193 119.800 -0.554 0.000 2.173 227 Q HA -0.317 4.021 4.340 -0.002 0.000 0.208 227 Q C 1.793 177.451 176.000 -0.571 0.000 0.989 227 Q CA 1.767 57.255 55.803 -0.524 0.000 0.872 227 Q CB -0.040 28.319 28.738 -0.632 0.000 0.909 227 Q HN 0.508 nan 8.270 nan 0.000 0.420 228 Q N -0.768 118.591 119.800 -0.736 0.000 2.297 228 Q HA -0.196 4.143 4.340 -0.002 0.000 0.208 228 Q C 0.573 176.131 176.000 -0.737 0.000 0.981 228 Q CA 1.427 56.782 55.803 -0.747 0.000 0.876 228 Q CB -0.409 27.807 28.738 -0.869 0.000 0.921 228 Q HN 0.572 nan 8.270 nan 0.000 0.446 229 Y N -0.459 119.408 120.300 -0.722 0.000 2.458 229 Y HA 0.253 4.802 4.550 -0.002 0.000 0.256 229 Y C 2.004 177.541 175.900 -0.604 0.000 1.159 229 Y CA -0.481 57.012 58.100 -1.011 0.000 1.261 229 Y CB -0.017 37.255 38.460 -1.980 0.000 1.119 229 Y HN -0.034 nan 8.280 nan 0.000 0.524 230 M N 0.040 119.450 119.600 -0.317 0.000 2.086 230 M HA -0.200 4.279 4.480 -0.002 0.000 0.261 230 M C 2.407 178.620 176.300 -0.145 0.000 1.067 230 M CA 2.036 57.194 55.300 -0.236 0.000 1.116 230 M CB -1.171 31.280 32.600 -0.248 0.000 1.348 230 M HN 0.399 nan 8.290 nan 0.000 0.407 231 S N 0.619 116.256 115.700 -0.104 0.000 2.370 231 S HA -0.106 4.363 4.470 -0.002 0.000 0.226 231 S C 2.114 176.736 174.600 0.036 0.000 1.033 231 S CA 1.428 59.609 58.200 -0.032 0.000 1.011 231 S CB -0.861 62.325 63.200 -0.025 0.000 0.852 231 S HN 0.455 nan 8.310 nan 0.000 0.457 232 A N 1.464 124.338 122.820 0.090 0.000 1.933 232 A HA 0.121 4.440 4.320 -0.002 0.000 0.218 232 A C 2.219 179.969 177.584 0.277 0.000 1.175 232 A CA 1.436 53.612 52.037 0.231 0.000 0.628 232 A CB -0.784 18.478 19.000 0.436 0.000 0.814 232 A HN 0.479 nan 8.150 nan 0.000 0.444 233 L N -0.332 121.062 121.223 0.286 0.000 2.093 233 L HA -0.013 4.326 4.340 -0.002 0.000 0.208 233 L C 2.210 179.135 176.870 0.091 0.000 1.085 233 L CA 1.403 56.398 54.840 0.259 0.000 0.755 233 L CB -0.361 41.834 42.059 0.227 0.000 0.904 233 L HN 0.399 nan 8.230 nan 0.000 0.435 234 L N -1.203 120.030 121.223 0.017 0.000 2.156 234 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 234 L C 2.503 179.411 176.870 0.065 0.000 1.095 234 L CA 1.174 56.017 54.840 0.006 0.000 0.770 234 L CB -0.491 41.551 42.059 -0.028 0.000 0.914 234 L HN 0.446 nan 8.230 nan 0.000 0.439 235 Q N 0.405 120.250 119.800 0.075 0.000 2.083 235 Q HA -0.161 4.177 4.340 -0.002 0.000 0.198 235 Q C 2.313 178.359 176.000 0.078 0.000 0.969 235 Q CA 1.445 57.294 55.803 0.077 0.000 0.838 235 Q CB -0.012 28.773 28.738 0.077 0.000 0.900 235 Q HN 0.473 nan 8.270 nan 0.000 0.436 236 A N 0.268 123.140 122.820 0.087 0.000 2.019 236 A HA -0.146 4.173 4.320 -0.002 0.000 0.219 236 A C 1.984 179.616 177.584 0.080 0.000 1.164 236 A CA 1.870 53.948 52.037 0.069 0.000 0.644 236 A CB -0.571 18.462 19.000 0.056 0.000 0.805 236 A HN 0.609 nan 8.150 nan 0.000 0.449 237 T N -5.070 109.544 114.554 0.101 0.000 3.054 237 T HA 0.423 4.772 4.350 -0.002 0.000 0.255 237 T C 1.235 176.013 174.700 0.129 0.000 1.035 237 T CA 0.946 63.131 62.100 0.141 0.000 0.941 237 T CB 0.088 69.064 68.868 0.180 0.000 1.026 237 T HN 1.625 nan 8.240 nan 0.000 0.533 238 G N 1.530 110.392 108.800 0.103 0.000 2.283 238 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.280 238 G HA3 -0.024 3.935 3.960 -0.002 0.000 0.280 238 G C 0.249 175.220 174.900 0.118 0.000 1.029 238 G CA 0.004 45.162 45.100 0.097 0.000 0.840 238 G HN 1.182 nan 8.290 nan 0.000 0.505 239 A N -1.036 121.866 122.820 0.137 0.000 2.293 239 A HA 0.850 5.169 4.320 -0.002 0.000 0.302 239 A C 0.163 177.859 177.584 0.187 0.000 1.119 239 A CA -0.027 52.119 52.037 0.182 0.000 0.823 239 A CB 1.146 20.287 19.000 0.235 0.000 1.097 239 A HN 0.801 nan 8.150 nan 0.000 0.491 240 Q N 0.450 120.373 119.800 0.206 0.000 2.321 240 Q HA 0.367 4.706 4.340 -0.002 0.000 0.270 240 Q C -0.704 175.425 176.000 0.214 0.000 1.032 240 Q CA -0.273 55.638 55.803 0.180 0.000 0.784 240 Q CB 1.399 30.206 28.738 0.115 0.000 1.264 240 Q HN 0.778 nan 8.270 nan 0.000 0.448 241 E N 2.781 123.126 120.200 0.241 0.000 2.324 241 E HA 0.048 4.396 4.350 -0.002 0.000 0.271 241 E C -0.583 176.023 176.600 0.011 0.000 1.028 241 E CA -0.321 56.159 56.400 0.133 0.000 0.890 241 E CB 0.586 30.400 29.700 0.190 0.000 1.004 241 E HN 0.691 nan 8.360 nan 0.000 0.431 242 D N 3.055 123.421 120.400 -0.058 0.000 2.506 242 D HA -0.077 4.562 4.640 -0.002 0.000 0.272 242 D C 1.010 177.225 176.300 -0.141 0.000 1.214 242 D CA -0.304 53.654 54.000 -0.070 0.000 1.067 242 D CB 0.355 41.133 40.800 -0.037 0.000 1.117 242 D HN 0.559 nan 8.370 nan 0.000 0.578 243 E N -0.496 119.555 120.200 -0.248 0.000 2.333 243 E HA -0.229 4.120 4.350 -0.002 0.000 0.198 243 E C 0.937 177.274 176.600 -0.439 0.000 1.007 243 E CA 1.053 57.235 56.400 -0.363 0.000 0.845 243 E CB -0.608 28.808 29.700 -0.473 0.000 0.766 243 E HN 0.584 nan 8.360 nan 0.000 0.507 244 Y N 0.424 120.670 120.300 -0.091 0.000 2.466 244 Y HA 0.326 4.875 4.550 -0.002 0.000 0.272 244 Y C 1.879 177.706 175.900 -0.122 0.000 1.169 244 Y CA 0.371 58.419 58.100 -0.088 0.000 1.285 244 Y CB 0.592 39.007 38.460 -0.075 0.000 1.078 244 Y HN 0.246 nan 8.280 nan 0.000 0.523 245 G N -0.039 108.704 108.800 -0.096 0.000 2.176 245 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.253 245 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.253 245 G C 0.090 174.675 174.900 -0.525 0.000 0.979 245 G CA -0.241 44.713 45.100 -0.245 0.000 0.641 245 G HN 0.379 nan 8.290 nan 0.000 0.530 246 Q N -0.708 118.907 119.800 -0.308 0.000 2.299 246 Q HA 0.579 4.918 4.340 -0.002 0.000 0.246 246 Q C -0.574 175.163 176.000 -0.438 0.000 0.935 246 Q CA -0.321 55.308 55.803 -0.290 0.000 0.887 246 Q CB 0.673 29.432 28.738 0.035 0.000 1.223 246 Q HN 0.222 nan 8.270 nan 0.000 0.439 247 F N 2.200 122.248 119.950 0.164 0.000 2.309 247 F HA 0.273 4.799 4.527 -0.002 0.000 0.366 247 F C -0.115 175.786 175.800 0.167 0.000 1.104 247 F CA -0.583 57.506 58.000 0.148 0.000 1.179 247 F CB 0.085 39.171 39.000 0.143 0.000 1.437 247 F HN 0.234 nan 8.300 nan 0.000 0.528 248 L N 4.228 125.605 121.223 0.257 0.000 2.416 248 L HA 0.496 4.835 4.340 -0.002 0.000 0.272 248 L C 0.046 177.044 176.870 0.214 0.000 1.161 248 L CA -0.613 54.366 54.840 0.233 0.000 0.845 248 L CB 0.426 42.585 42.059 0.166 0.000 1.119 248 L HN 0.316 nan 8.230 nan 0.000 0.464 249 V N -0.379 119.655 119.914 0.200 0.000 2.962 249 V HA 0.439 4.558 4.120 -0.002 0.000 0.313 249 V C -0.226 175.948 176.094 0.134 0.000 1.099 249 V CA -1.089 61.308 62.300 0.161 0.000 0.971 249 V CB 1.801 33.722 31.823 0.163 0.000 1.028 249 V HN 0.723 nan 8.190 nan 0.000 0.430 250 N N 1.062 119.825 118.700 0.105 0.000 2.483 250 N HA 0.075 4.814 4.740 -0.002 0.000 0.264 250 N C 1.035 176.589 175.510 0.074 0.000 1.197 250 N CA 0.181 53.282 53.050 0.086 0.000 0.927 250 N CB 1.439 39.967 38.487 0.068 0.000 1.065 250 N HN 0.926 nan 8.380 nan 0.000 0.461 251 c N 2.760 121.400 118.600 0.067 0.000 2.432 251 c HA -0.041 4.528 4.570 -0.002 0.000 0.282 251 c C 2.342 176.450 174.090 0.030 0.000 1.388 251 c CA 0.337 56.693 56.329 0.045 0.000 1.777 251 c CB -1.532 41.001 42.510 0.039 0.000 1.882 251 c HN 0.790 nan 8.230 nan 0.000 0.520 252 N N 0.839 119.559 118.700 0.033 0.000 2.354 252 N HA -0.112 4.627 4.740 -0.002 0.000 0.179 252 N C 1.845 177.367 175.510 0.021 0.000 1.021 252 N CA 1.223 54.287 53.050 0.023 0.000 0.887 252 N CB 0.084 38.586 38.487 0.025 0.000 0.974 252 N HN 0.597 nan 8.380 nan 0.000 0.437 253 S N -0.024 115.694 115.700 0.030 0.000 2.461 253 S HA -0.007 4.462 4.470 -0.002 0.000 0.228 253 S C 1.797 176.409 174.600 0.022 0.000 1.005 253 S CA 0.102 58.321 58.200 0.030 0.000 0.942 253 S CB -0.441 62.787 63.200 0.046 0.000 0.776 253 S HN 0.269 nan 8.310 nan 0.000 0.514 254 I N 2.065 122.643 120.570 0.013 0.000 2.181 254 I HA -0.374 3.795 4.170 -0.002 0.000 0.240 254 I C 2.705 178.802 176.117 -0.032 0.000 1.006 254 I CA 2.005 63.296 61.300 -0.015 0.000 1.284 254 I CB -0.599 37.380 38.000 -0.035 0.000 0.990 254 I HN 0.331 nan 8.210 nan 0.000 0.408 255 Q N 0.137 119.921 119.800 -0.027 0.000 2.291 255 Q HA -0.132 4.207 4.340 -0.002 0.000 0.206 255 Q C 1.573 177.564 176.000 -0.015 0.000 0.976 255 Q CA 1.157 56.942 55.803 -0.029 0.000 0.875 255 Q CB -0.691 28.033 28.738 -0.024 0.000 0.927 255 Q HN 0.641 nan 8.270 nan 0.000 0.450 256 N N 0.088 118.787 118.700 -0.001 0.000 2.412 256 N HA 0.076 4.815 4.740 -0.002 0.000 0.184 256 N C 0.382 175.906 175.510 0.024 0.000 1.101 256 N CA 0.085 53.140 53.050 0.009 0.000 0.881 256 N CB 0.489 38.984 38.487 0.013 0.000 0.969 256 N HN 0.243 nan 8.380 nan 0.000 0.459 257 L N 2.253 123.497 121.223 0.035 0.000 2.464 257 L HA 0.238 4.577 4.340 -0.002 0.000 0.264 257 L C -1.715 175.209 176.870 0.090 0.000 1.199 257 L CA -1.423 53.466 54.840 0.082 0.000 0.818 257 L CB -0.002 42.136 42.059 0.132 0.000 1.102 257 L HN -0.077 nan 8.230 nan 0.000 0.473 258 P HA 0.119 nan 4.420 nan 0.000 0.276 258 P C -0.891 176.504 177.300 0.157 0.000 1.252 258 P CA -0.479 62.665 63.100 0.074 0.000 0.802 258 P CB 1.087 32.794 31.700 0.011 0.000 1.035 259 S N 0.450 116.192 115.700 0.069 0.000 2.537 259 S HA 0.358 4.827 4.470 -0.002 0.000 0.275 259 S C 0.156 174.737 174.600 -0.031 0.000 1.272 259 S CA -0.541 57.721 58.200 0.103 0.000 1.050 259 S CB -0.110 63.099 63.200 0.015 0.000 0.961 259 S HN 0.245 nan 8.310 nan 0.000 0.496 260 L N 3.636 124.863 121.223 0.006 0.000 2.262 260 L HA 0.410 4.749 4.340 -0.002 0.000 0.288 260 L C -0.044 176.640 176.870 -0.311 0.000 1.035 260 L CA -0.408 54.254 54.840 -0.296 0.000 0.820 260 L CB 0.990 42.950 42.059 -0.165 0.000 1.204 260 L HN 0.505 nan 8.230 nan 0.000 0.424 261 T N 2.685 116.879 114.554 -0.600 0.000 2.797 261 T HA 0.579 4.928 4.350 -0.002 0.000 0.279 261 T C -0.532 173.859 174.700 -0.515 0.000 0.991 261 T CA -0.320 61.557 62.100 -0.372 0.000 0.979 261 T CB 1.025 69.741 68.868 -0.254 0.000 0.943 261 T HN 0.068 nan 8.240 nan 0.000 0.444 262 F N 2.244 122.208 119.950 0.023 0.000 2.436 262 F HA 0.556 5.082 4.527 -0.002 0.000 0.340 262 F C 0.370 176.217 175.800 0.078 0.000 1.113 262 F CA -1.113 56.904 58.000 0.030 0.000 1.022 262 F CB 1.023 40.014 39.000 -0.015 0.000 1.128 262 F HN 0.310 nan 8.300 nan 0.000 0.466 263 I N 5.363 126.040 120.570 0.179 0.000 2.328 263 I HA 0.384 4.553 4.170 -0.002 0.000 0.287 263 I C -0.664 175.567 176.117 0.190 0.000 1.012 263 I CA -0.320 61.059 61.300 0.131 0.000 1.195 263 I CB 0.976 38.989 38.000 0.021 0.000 1.350 263 I HN 0.442 nan 8.210 nan 0.000 0.464 264 I N 6.197 126.945 120.570 0.297 0.000 2.418 264 I HA 0.255 4.424 4.170 -0.002 0.000 0.287 264 I C 0.280 176.549 176.117 0.252 0.000 1.008 264 I CA -0.635 60.828 61.300 0.272 0.000 1.104 264 I CB 1.508 39.682 38.000 0.291 0.000 1.264 264 I HN 0.606 nan 8.210 nan 0.000 0.438 265 N N 5.036 123.831 118.700 0.159 0.000 2.725 265 N HA -0.209 4.530 4.740 -0.002 0.000 0.251 265 N C 0.852 176.420 175.510 0.098 0.000 1.031 265 N CA 1.317 54.446 53.050 0.132 0.000 0.720 265 N CB -0.714 37.871 38.487 0.163 0.000 0.930 265 N HN 1.139 nan 8.380 nan 0.000 0.543 266 G N -2.719 106.117 108.800 0.060 0.000 2.189 266 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.267 266 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.267 266 G C 0.045 174.905 174.900 -0.067 0.000 0.975 266 G CA 0.523 45.626 45.100 0.006 0.000 0.644 266 G HN 0.799 nan 8.290 nan 0.000 0.537 267 V N 0.757 120.614 119.914 -0.095 0.000 2.513 267 V HA 0.490 4.609 4.120 -0.002 0.000 0.299 267 V C 0.199 176.026 176.094 -0.446 0.000 1.035 267 V CA -0.972 61.099 62.300 -0.381 0.000 0.889 267 V CB 1.868 33.311 31.823 -0.634 0.000 0.988 267 V HN 0.349 nan 8.190 nan 0.000 0.440 268 E N 3.527 123.411 120.200 -0.527 0.000 2.227 268 E HA 0.405 4.754 4.350 -0.002 0.000 0.282 268 E C -1.516 174.735 176.600 -0.582 0.000 1.015 268 E CA -0.167 56.015 56.400 -0.364 0.000 0.823 268 E CB 1.261 30.818 29.700 -0.238 0.000 1.081 268 E HN 0.517 nan 8.360 nan 0.000 0.396 269 F N 4.309 124.218 119.950 -0.069 0.000 2.451 269 F HA 0.244 4.770 4.527 -0.002 0.000 0.367 269 F C -1.984 173.899 175.800 0.137 0.000 1.100 269 F CA -2.198 55.734 58.000 -0.113 0.000 1.171 269 F CB 0.946 39.723 39.000 -0.372 0.000 1.405 269 F HN 0.226 nan 8.300 nan 0.000 0.482 270 P HA 0.171 nan 4.420 nan 0.000 0.273 270 P C -0.850 176.634 177.300 0.308 0.000 1.250 270 P CA -0.304 62.913 63.100 0.195 0.000 0.793 270 P CB 1.969 33.719 31.700 0.084 0.000 1.011 271 L N 2.181 123.553 121.223 0.248 0.000 2.573 271 L HA 0.404 4.743 4.340 -0.002 0.000 0.260 271 L C -2.404 174.633 176.870 0.279 0.000 0.997 271 L CA -2.082 52.936 54.840 0.296 0.000 0.890 271 L CB 1.638 43.974 42.059 0.461 0.000 1.179 271 L HN 0.228 nan 8.230 nan 0.000 0.439 272 P HA 0.324 nan 4.420 nan 0.000 0.276 272 P C -2.319 174.868 177.300 -0.188 0.000 1.261 272 P CA -1.425 61.690 63.100 0.025 0.000 0.800 272 P CB 0.621 32.303 31.700 -0.029 0.000 1.066 273 P HA -0.197 nan 4.420 nan 0.000 0.217 273 P C 1.736 178.686 177.300 -0.583 0.000 1.151 273 P CA 2.152 64.762 63.100 -0.816 0.000 0.849 273 P CB -0.462 31.023 31.700 -0.360 0.000 0.787 274 S N -2.416 113.112 115.700 -0.287 0.000 2.453 274 S HA -0.029 4.440 4.470 -0.002 0.000 0.231 274 S C 1.885 176.397 174.600 -0.146 0.000 1.005 274 S CA 1.137 59.229 58.200 -0.181 0.000 0.949 274 S CB -1.008 62.125 63.200 -0.112 0.000 0.774 274 S HN 0.032 nan 8.310 nan 0.000 0.510 275 S N 0.780 116.395 115.700 -0.141 0.000 2.501 275 S HA 0.161 4.630 4.470 -0.002 0.000 0.220 275 S C 1.177 175.824 174.600 0.078 0.000 0.997 275 S CA 0.342 58.518 58.200 -0.040 0.000 0.919 275 S CB -0.197 62.990 63.200 -0.022 0.000 0.778 275 S HN 0.928 nan 8.310 nan 0.000 0.523 276 Y N -0.791 119.560 120.300 0.085 0.000 2.453 276 Y HA 0.558 5.106 4.550 -0.002 0.000 0.247 276 Y C 0.039 176.012 175.900 0.123 0.000 1.124 276 Y CA -1.034 57.145 58.100 0.131 0.000 1.243 276 Y CB 0.097 38.667 38.460 0.184 0.000 1.213 276 Y HN -0.041 nan 8.280 nan 0.000 0.523 277 I N 3.738 124.280 120.570 -0.045 0.000 2.353 277 I HA 0.309 4.478 4.170 -0.002 0.000 0.293 277 I C -0.347 175.793 176.117 0.038 0.000 0.992 277 I CA -0.963 60.361 61.300 0.040 0.000 1.268 277 I CB 1.519 39.475 38.000 -0.075 0.000 1.387 277 I HN 0.148 nan 8.210 nan 0.000 0.478 278 L N 4.548 125.812 121.223 0.068 0.000 2.325 278 L HA 0.424 4.763 4.340 -0.002 0.000 0.278 278 L C 0.366 177.211 176.870 -0.042 0.000 1.023 278 L CA -0.496 54.357 54.840 0.021 0.000 0.811 278 L CB 1.789 43.876 42.059 0.046 0.000 1.249 278 L HN 0.482 nan 8.230 nan 0.000 0.431 279 S N 1.012 116.666 115.700 -0.077 0.000 2.528 279 S HA 0.274 4.743 4.470 -0.002 0.000 0.303 279 S C 0.577 175.056 174.600 -0.200 0.000 1.123 279 S CA -0.676 57.445 58.200 -0.131 0.000 1.138 279 S CB 0.222 63.373 63.200 -0.082 0.000 0.984 279 S HN 0.679 nan 8.310 nan 0.000 0.474 280 N N 3.599 122.062 118.700 -0.396 0.000 2.092 280 N HA 0.109 4.848 4.740 -0.002 0.000 0.189 280 N C 0.618 175.931 175.510 -0.329 0.000 1.040 280 N CA 1.213 53.985 53.050 -0.463 0.000 0.845 280 N CB -0.081 37.831 38.487 -0.958 0.000 1.017 280 N HN 0.767 nan 8.380 nan 0.000 0.426 281 N N -1.704 116.769 118.700 -0.377 0.000 5.160 281 N HA 0.449 5.188 4.740 -0.002 0.000 0.154 281 N C 0.525 176.060 175.510 0.042 0.000 1.159 281 N CA 0.264 53.255 53.050 -0.098 0.000 1.002 281 N CB -0.716 37.768 38.487 -0.005 0.000 1.603 281 N HN 0.584 nan 8.380 nan 0.000 0.997 282 G N -0.147 108.678 108.800 0.043 0.000 2.245 282 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.264 282 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.264 282 G C 0.218 175.244 174.900 0.210 0.000 0.985 282 G CA 1.684 46.859 45.100 0.125 0.000 0.625 282 G HN 2.502 nan 8.290 nan 0.000 0.536 283 Y N -1.732 118.583 120.300 0.025 0.000 2.597 283 Y HA 0.762 5.310 4.550 -0.002 0.000 0.340 283 Y C -0.195 175.730 175.900 0.042 0.000 1.097 283 Y CA -1.912 56.209 58.100 0.036 0.000 1.037 283 Y CB 0.599 39.084 38.460 0.040 0.000 1.305 283 Y HN 0.349 nan 8.280 nan 0.000 0.463 284 c N 1.825 120.492 118.600 0.111 0.000 2.493 284 c HA 0.932 5.501 4.570 -0.002 0.000 0.326 284 c C -0.151 174.035 174.090 0.161 0.000 1.200 284 c CA -0.126 56.228 56.329 0.042 0.000 1.739 284 c CB 1.479 44.024 42.510 0.059 0.000 2.300 284 c HN 0.990 nan 8.230 nan 0.000 0.500 285 T N -1.133 113.502 114.554 0.136 0.000 2.903 285 T HA 0.640 4.989 4.350 -0.002 0.000 0.299 285 T C -0.932 173.925 174.700 0.262 0.000 1.093 285 T CA -0.560 61.677 62.100 0.230 0.000 1.002 285 T CB 0.979 69.986 68.868 0.233 0.000 1.127 285 T HN 0.375 nan 8.240 nan 0.000 0.488 286 V N 2.099 122.223 119.914 0.349 0.000 2.455 286 V HA 0.470 4.589 4.120 -0.002 0.000 0.273 286 V C 1.484 177.809 176.094 0.386 0.000 1.045 286 V CA -0.117 62.420 62.300 0.395 0.000 0.976 286 V CB 0.858 32.889 31.823 0.348 0.000 0.993 286 V HN 1.194 nan 8.190 nan 0.000 0.475 287 G N 5.037 114.058 108.800 0.369 0.000 3.180 287 G HA2 0.364 4.323 3.960 -0.002 0.000 0.252 287 G HA3 0.364 4.323 3.960 -0.002 0.000 0.252 287 G C 0.038 175.123 174.900 0.309 0.000 0.871 287 G CA 0.315 45.604 45.100 0.315 0.000 1.979 287 G HN 0.807 nan 8.290 nan 0.000 0.624 288 V N -2.109 118.002 119.914 0.328 0.000 3.102 288 V HA 0.977 5.096 4.120 -0.002 0.000 0.312 288 V C -0.764 175.544 176.094 0.357 0.000 1.135 288 V CA -1.377 61.086 62.300 0.271 0.000 1.022 288 V CB 2.231 34.138 31.823 0.141 0.000 1.056 288 V HN 0.539 nan 8.190 nan 0.000 0.436 289 E N 1.644 122.008 120.200 0.274 0.000 2.392 289 E HA 0.635 4.984 4.350 -0.002 0.000 0.279 289 E C -3.274 173.434 176.600 0.180 0.000 0.964 289 E CA -2.013 54.581 56.400 0.324 0.000 0.777 289 E CB 2.777 32.640 29.700 0.271 0.000 1.249 289 E HN 0.552 nan 8.360 nan 0.000 0.449 290 P HA 0.144 nan 4.420 nan 0.000 0.279 290 P C -0.671 176.722 177.300 0.155 0.000 1.252 290 P CA -0.247 62.906 63.100 0.089 0.000 0.811 290 P CB 1.639 33.399 31.700 0.100 0.000 1.035 291 T N 1.026 115.613 114.554 0.055 0.000 2.841 291 T HA 0.411 4.760 4.350 -0.002 0.000 0.283 291 T C -0.194 174.591 174.700 0.143 0.000 1.000 291 T CA -0.301 61.872 62.100 0.121 0.000 0.977 291 T CB 0.295 69.164 68.868 0.001 0.000 0.979 291 T HN 0.144 nan 8.240 nan 0.000 0.446 292 Y N 3.064 123.305 120.300 -0.099 0.000 2.457 292 Y HA 0.393 4.942 4.550 -0.002 0.000 0.263 292 Y C 0.752 176.590 175.900 -0.103 0.000 1.164 292 Y CA -0.837 57.200 58.100 -0.105 0.000 1.274 292 Y CB -0.205 38.211 38.460 -0.074 0.000 1.097 292 Y HN 0.378 nan 8.280 nan 0.000 0.523 293 L N 0.648 121.896 121.223 0.042 0.000 2.499 293 L HA 0.035 4.373 4.340 -0.002 0.000 0.281 293 L C 0.945 177.780 176.870 -0.059 0.000 1.234 293 L CA -0.151 54.680 54.840 -0.015 0.000 0.839 293 L CB 0.296 42.332 42.059 -0.039 0.000 1.104 293 L HN 0.179 nan 8.230 nan 0.000 0.500 294 S N 0.408 116.077 115.700 -0.052 0.000 2.693 294 S HA 0.582 5.051 4.470 -0.002 0.000 0.276 294 S C 0.068 174.630 174.600 -0.063 0.000 1.192 294 S CA -0.455 57.704 58.200 -0.067 0.000 0.994 294 S CB 1.242 64.414 63.200 -0.046 0.000 1.012 294 S HN 0.732 nan 8.310 nan 0.000 0.550 295 S N 0.510 116.171 115.700 -0.066 0.000 2.585 295 S HA 0.224 4.693 4.470 -0.002 0.000 0.273 295 S C -0.500 174.093 174.600 -0.011 0.000 1.339 295 S CA -0.601 57.577 58.200 -0.036 0.000 1.028 295 S CB -0.091 63.089 63.200 -0.034 0.000 0.906 295 S HN 0.744 nan 8.310 nan 0.000 0.528 296 Q N 1.793 121.600 119.800 0.012 0.000 2.394 296 Q HA 0.356 4.695 4.340 -0.002 0.000 0.259 296 Q C -0.576 175.438 176.000 0.023 0.000 1.021 296 Q CA -0.651 55.161 55.803 0.016 0.000 0.805 296 Q CB 0.868 29.619 28.738 0.022 0.000 1.226 296 Q HN 0.830 nan 8.270 nan 0.000 0.476 297 N N 1.708 120.418 118.700 0.016 0.000 2.754 297 N HA -0.206 4.532 4.740 -0.002 0.000 0.248 297 N C 0.525 176.050 175.510 0.025 0.000 1.093 297 N CA 1.201 54.263 53.050 0.019 0.000 0.699 297 N CB -0.948 37.552 38.487 0.023 0.000 1.016 297 N HN 1.126 nan 8.380 nan 0.000 0.552 298 G N -0.701 108.111 108.800 0.019 0.000 2.176 298 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.253 298 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.253 298 G C -0.166 174.762 174.900 0.046 0.000 0.979 298 G CA 0.466 45.581 45.100 0.024 0.000 0.641 298 G HN 0.507 nan 8.290 nan 0.000 0.530 299 Q N 0.751 120.585 119.800 0.056 0.000 2.303 299 Q HA 0.377 4.716 4.340 -0.002 0.000 0.257 299 Q C -2.577 173.480 176.000 0.094 0.000 0.941 299 Q CA -1.881 53.980 55.803 0.096 0.000 0.931 299 Q CB 1.739 30.539 28.738 0.103 0.000 1.215 299 Q HN 0.173 nan 8.270 nan 0.000 0.437 300 P HA -0.034 nan 4.420 nan 0.000 0.268 300 P C -1.045 176.336 177.300 0.135 0.000 1.204 300 P CA -0.188 62.950 63.100 0.062 0.000 0.768 300 P CB 0.444 32.221 31.700 0.128 0.000 0.842 301 L N 5.121 126.350 121.223 0.010 0.000 2.282 301 L HA 0.588 4.927 4.340 -0.002 0.000 0.288 301 L C -1.458 175.442 176.870 0.050 0.000 1.033 301 L CA -0.217 54.677 54.840 0.090 0.000 0.807 301 L CB 0.331 42.398 42.059 0.014 0.000 1.209 301 L HN 0.287 nan 8.230 nan 0.000 0.423 302 W N 5.255 126.543 121.300 -0.019 0.000 2.647 302 W HA 0.691 5.350 4.660 -0.002 0.000 0.353 302 W C -0.731 175.750 176.519 -0.065 0.000 1.080 302 W CA -0.514 56.814 57.345 -0.029 0.000 1.208 302 W CB 1.086 30.538 29.460 -0.012 0.000 1.396 302 W HN 0.256 nan 8.180 nan 0.000 0.573 303 I N 3.032 123.718 120.570 0.194 0.000 2.410 303 I HA 0.231 4.400 4.170 -0.002 0.000 0.286 303 I C -0.600 175.557 176.117 0.066 0.000 1.009 303 I CA -0.799 60.559 61.300 0.096 0.000 1.111 303 I CB 0.789 38.837 38.000 0.081 0.000 1.262 303 I HN 0.067 nan 8.210 nan 0.000 0.443 304 L N 6.649 127.841 121.223 -0.052 0.000 2.334 304 L HA 0.406 4.745 4.340 -0.002 0.000 0.286 304 L C 1.010 177.924 176.870 0.074 0.000 1.108 304 L CA -0.175 54.571 54.840 -0.157 0.000 0.875 304 L CB 0.068 41.777 42.059 -0.582 0.000 1.246 304 L HN 0.725 nan 8.230 nan 0.000 0.439 305 G N 1.538 110.430 108.800 0.153 0.000 2.543 305 G HA2 0.131 4.090 3.960 -0.002 0.000 0.267 305 G HA3 0.131 4.090 3.960 -0.002 0.000 0.267 305 G C 0.482 175.512 174.900 0.217 0.000 1.406 305 G CA -0.053 45.163 45.100 0.192 0.000 1.048 305 G HN 0.749 nan 8.290 nan 0.000 0.548 306 D N -1.439 119.077 120.400 0.193 0.000 2.350 306 D HA -0.088 4.551 4.640 -0.002 0.000 0.216 306 D C 2.041 178.429 176.300 0.146 0.000 0.968 306 D CA 0.337 54.427 54.000 0.150 0.000 0.894 306 D CB 0.006 40.865 40.800 0.099 0.000 0.909 306 D HN 0.072 nan 8.370 nan 0.000 0.520 307 V N -0.090 119.943 119.914 0.198 0.000 2.332 307 V HA -0.229 3.889 4.120 -0.002 0.000 0.248 307 V C 1.968 178.179 176.094 0.194 0.000 1.055 307 V CA 1.579 63.998 62.300 0.199 0.000 1.038 307 V CB -0.603 31.375 31.823 0.257 0.000 0.651 307 V HN 0.228 nan 8.190 nan 0.000 0.450 308 F N -0.052 119.952 119.950 0.089 0.000 2.163 308 F HA -0.067 4.459 4.527 -0.002 0.000 0.297 308 F C 1.982 177.793 175.800 0.019 0.000 1.094 308 F CA 1.473 59.508 58.000 0.059 0.000 1.290 308 F CB -0.068 38.911 39.000 -0.036 0.000 1.017 308 F HN 0.027 nan 8.300 nan 0.000 0.483 309 L N -0.176 121.131 121.223 0.141 0.000 2.275 309 L HA -0.118 4.220 4.340 -0.002 0.000 0.215 309 L C 2.386 179.188 176.870 -0.114 0.000 1.119 309 L CA 0.843 55.706 54.840 0.039 0.000 0.790 309 L CB -0.593 41.525 42.059 0.098 0.000 0.919 309 L HN 0.042 nan 8.230 nan 0.000 0.443 310 R N -0.906 119.513 120.500 -0.135 0.000 2.189 310 R HA -0.037 4.302 4.340 -0.002 0.000 0.218 310 R C 2.238 178.395 176.300 -0.239 0.000 1.074 310 R CA 0.912 56.898 56.100 -0.189 0.000 0.991 310 R CB 0.028 30.265 30.300 -0.106 0.000 0.883 310 R HN 0.202 nan 8.270 nan 0.000 0.457 311 S N -0.978 114.512 115.700 -0.350 0.000 2.470 311 S HA 0.099 4.567 4.470 -0.002 0.000 0.222 311 S C -0.604 173.469 174.600 -0.878 0.000 1.024 311 S CA 0.419 58.247 58.200 -0.620 0.000 0.931 311 S CB 0.328 63.049 63.200 -0.798 0.000 0.791 311 S HN 0.124 nan 8.310 nan 0.000 0.513 312 Y N 0.328 120.439 120.300 -0.315 0.000 2.346 312 Y HA 0.415 4.964 4.550 -0.002 0.000 0.332 312 Y C -0.490 175.418 175.900 0.014 0.000 0.985 312 Y CA -1.830 56.152 58.100 -0.197 0.000 1.112 312 Y CB 0.501 38.650 38.460 -0.519 0.000 1.170 312 Y HN 0.090 nan 8.280 nan 0.000 0.447 313 Y N 3.368 123.763 120.300 0.159 0.000 2.610 313 Y HA 0.332 4.880 4.550 -0.002 0.000 0.332 313 Y C 0.151 176.124 175.900 0.122 0.000 1.201 313 Y CA -0.173 58.023 58.100 0.161 0.000 1.465 313 Y CB 0.594 39.151 38.460 0.162 0.000 1.283 313 Y HN 0.579 nan 8.280 nan 0.000 0.563 314 S N 4.849 120.323 115.700 -0.377 0.000 2.500 314 S HA 0.791 5.260 4.470 -0.002 0.000 0.301 314 S C -1.350 172.758 174.600 -0.820 0.000 1.092 314 S CA -0.983 56.952 58.200 -0.442 0.000 1.030 314 S CB 1.544 64.629 63.200 -0.192 0.000 1.031 314 S HN 0.497 nan 8.310 nan 0.000 0.483 315 V N 2.827 122.178 119.914 -0.939 0.000 2.495 315 V HA 0.492 4.611 4.120 -0.002 0.000 0.298 315 V C -1.576 173.910 176.094 -1.013 0.000 1.031 315 V CA -0.713 61.134 62.300 -0.756 0.000 0.871 315 V CB 0.751 32.271 31.823 -0.505 0.000 0.988 315 V HN 0.921 nan 8.190 nan 0.000 0.432 316 Y N 1.954 121.682 120.300 -0.954 0.000 2.338 316 Y HA 0.523 5.072 4.550 -0.002 0.000 0.328 316 Y C -0.146 175.245 175.900 -0.848 0.000 0.965 316 Y CA -1.094 56.158 58.100 -1.415 0.000 1.208 316 Y CB 1.483 38.412 38.460 -2.551 0.000 1.132 316 Y HN 0.593 nan 8.280 nan 0.000 0.469 317 D N 4.041 124.303 120.400 -0.230 0.000 2.460 317 D HA 0.257 4.896 4.640 -0.002 0.000 0.232 317 D C 0.309 176.778 176.300 0.282 0.000 1.079 317 D CA -0.153 53.857 54.000 0.017 0.000 0.864 317 D CB 1.140 41.876 40.800 -0.108 0.000 1.048 317 D HN 0.626 nan 8.370 nan 0.000 0.523 318 L N 2.633 124.043 121.223 0.311 0.000 2.217 318 L HA 0.116 4.454 4.340 -0.002 0.000 0.211 318 L C 2.416 179.354 176.870 0.114 0.000 1.107 318 L CA 0.959 55.921 54.840 0.203 0.000 0.783 318 L CB 0.095 42.207 42.059 0.088 0.000 0.919 318 L HN 0.477 nan 8.230 nan 0.000 0.442 319 G N -0.073 108.773 108.800 0.077 0.000 2.404 319 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.215 319 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.215 319 G C 1.271 176.181 174.900 0.016 0.000 1.174 319 G CA 0.489 45.609 45.100 0.035 0.000 0.780 319 G HN 0.339 nan 8.290 nan 0.000 0.537 320 N N 1.003 119.691 118.700 -0.020 0.000 2.230 320 N HA 0.009 4.748 4.740 -0.002 0.000 0.202 320 N C -0.310 175.207 175.510 0.012 0.000 1.119 320 N CA 0.043 53.059 53.050 -0.058 0.000 0.851 320 N CB 0.032 38.398 38.487 -0.202 0.000 0.990 320 N HN 0.384 nan 8.380 nan 0.000 0.497 321 N N 1.375 120.155 118.700 0.133 0.000 2.667 321 N HA -0.242 4.496 4.740 -0.002 0.000 0.263 321 N C -0.705 174.929 175.510 0.206 0.000 1.038 321 N CA 0.506 53.701 53.050 0.242 0.000 0.749 321 N CB -0.861 37.720 38.487 0.158 0.000 0.892 321 N HN 0.556 nan 8.380 nan 0.000 0.546 322 R N -2.589 118.060 120.500 0.248 0.000 2.710 322 R HA 0.759 5.098 4.340 -0.002 0.000 0.270 322 R C -1.723 174.695 176.300 0.198 0.000 1.021 322 R CA -1.103 55.106 56.100 0.181 0.000 0.889 322 R CB 1.329 31.645 30.300 0.026 0.000 1.243 322 R HN -0.059 nan 8.270 nan 0.000 0.464 323 V N 0.691 120.647 119.914 0.070 0.000 2.581 323 V HA 0.752 4.870 4.120 -0.002 0.000 0.303 323 V C 0.153 176.020 176.094 -0.379 0.000 1.041 323 V CA -0.378 61.727 62.300 -0.327 0.000 0.907 323 V CB 1.896 33.386 31.823 -0.555 0.000 0.994 323 V HN 0.937 nan 8.190 nan 0.000 0.442 324 G N 2.677 111.049 108.800 -0.714 0.000 2.452 324 G HA2 0.741 4.700 3.960 -0.002 0.000 0.324 324 G HA3 0.741 4.700 3.960 -0.002 0.000 0.324 324 G C -1.618 172.733 174.900 -0.915 0.000 1.214 324 G CA -0.273 44.234 45.100 -0.988 0.000 0.947 324 G HN 0.303 nan 8.290 nan 0.000 0.478 325 F N 0.423 120.127 119.950 -0.409 0.000 2.551 325 F HA 0.826 5.352 4.527 -0.002 0.000 0.316 325 F C 0.366 176.179 175.800 0.022 0.000 1.089 325 F CA -1.185 56.679 58.000 -0.226 0.000 0.915 325 F CB 2.669 41.413 39.000 -0.426 0.000 1.186 325 F HN 0.725 nan 8.300 nan 0.000 0.456 326 A N 0.745 123.774 122.820 0.348 0.000 2.574 326 A HA 0.641 4.960 4.320 -0.002 0.000 0.297 326 A C -0.860 176.994 177.584 0.451 0.000 1.062 326 A CA -0.818 51.400 52.037 0.302 0.000 0.686 326 A CB 0.838 19.754 19.000 -0.141 0.000 1.285 326 A HN 0.594 nan 8.150 nan 0.000 0.403 327 T N 2.387 117.196 114.554 0.425 0.000 2.822 327 T HA 0.377 4.726 4.350 -0.002 0.000 0.288 327 T C 0.832 175.639 174.700 0.180 0.000 0.991 327 T CA 1.014 63.260 62.100 0.243 0.000 1.176 327 T CB 0.110 69.079 68.868 0.168 0.000 0.951 327 T HN 1.340 nan 8.240 nan 0.000 0.526 328 A N 3.330 126.199 122.820 0.081 0.000 2.477 328 A HA 0.591 4.910 4.320 -0.002 0.000 0.246 328 A C 0.877 178.551 177.584 0.149 0.000 1.078 328 A CA -0.402 51.751 52.037 0.192 0.000 0.770 328 A CB -0.026 19.040 19.000 0.111 0.000 1.011 328 A HN 1.076 nan 8.150 nan 0.000 0.494 329 A N 0.000 122.930 122.820 0.183 0.000 2.254 329 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 329 A CA 0.000 52.076 52.037 0.065 0.000 0.836 329 A CB 0.000 18.939 19.000 -0.101 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486