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 3lg2_1_A DATA FIRST_RESID 3 DATA SEQUENCE SLTPRCIIVR HGQTEWSKSG QYTGLTDLPL TPYGEGQXLR TGESVFRNNQ DATA SEQUENCE FLNPDNITYI FTSPRLRARQ TVDLVLKPLS DEQRAKIRVV VDDDLREWEY DATA SEQUENCE GDYEGXLTRE IIELRKSRGL DKERPWNIWR DGCENGETTQ QIGLRLSRAI DATA SEQUENCE ARIQNLHRKH QSEGRASDIX VFAHGHALRY FAAIWFGLGV QKKCETIEEI DATA SEQUENCE QNVKSYDDDT VPYVKLESYR HLVDNPCFLL DAGGIGVLSY AHHNIDEPAL DATA SEQUENCE ELAGPFVSPP EEESQHGDV 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.616 174.600 0.026 0.000 1.055 3 S CA 0.000 58.202 58.200 0.003 0.000 1.107 3 S CB 0.000 63.203 63.200 0.006 0.000 0.593 4 L N 3.265 124.515 121.223 0.045 0.000 2.395 4 L HA 0.401 4.739 4.340 -0.004 0.000 0.269 4 L C 0.708 177.638 176.870 0.101 0.000 1.133 4 L CA -0.485 54.399 54.840 0.074 0.000 0.812 4 L CB 1.127 43.212 42.059 0.044 0.000 1.125 4 L HN 0.703 nan 8.230 nan 0.000 0.452 5 T N 3.341 117.984 114.554 0.147 0.000 2.888 5 T HA 0.163 4.510 4.350 -0.004 0.000 0.301 5 T C -2.224 172.510 174.700 0.057 0.000 1.001 5 T CA -0.810 61.371 62.100 0.134 0.000 1.147 5 T CB 0.480 69.399 68.868 0.085 0.000 0.931 5 T HN 0.337 nan 8.240 nan 0.000 0.541 6 P HA 0.353 nan 4.420 nan 0.000 0.272 6 P C -0.286 176.975 177.300 -0.065 0.000 1.223 6 P CA -0.444 62.575 63.100 -0.134 0.000 0.784 6 P CB 0.677 32.090 31.700 -0.477 0.000 0.923 7 R N 0.485 120.944 120.500 -0.067 0.000 2.725 7 R HA 0.623 4.960 4.340 -0.004 0.000 0.277 7 R C -1.320 175.092 176.300 0.188 0.000 0.987 7 R CA -0.714 55.391 56.100 0.009 0.000 0.901 7 R CB 1.857 32.107 30.300 -0.084 0.000 1.207 7 R HN 0.456 nan 8.270 nan 0.000 0.463 8 C N 4.388 123.709 119.300 0.034 0.000 2.301 8 C HA 0.580 5.038 4.460 -0.004 0.000 0.323 8 C C -0.319 174.524 174.990 -0.245 0.000 1.265 8 C CA -0.453 58.537 59.018 -0.047 0.000 1.503 8 C CB -0.513 27.102 27.740 -0.208 0.000 2.195 8 C HN 0.728 nan 8.230 nan 0.000 0.477 9 I N 8.367 128.834 120.570 -0.171 0.000 2.354 9 I HA 0.368 4.536 4.170 -0.004 0.000 0.286 9 I C 0.198 176.131 176.117 -0.306 0.000 1.007 9 I CA -0.259 60.913 61.300 -0.214 0.000 1.167 9 I CB 0.931 38.848 38.000 -0.138 0.000 1.320 9 I HN 0.637 nan 8.210 nan 0.000 0.458 10 I N 5.183 125.534 120.570 -0.365 0.000 2.392 10 I HA 0.698 4.866 4.170 -0.004 0.000 0.295 10 I C -0.912 174.945 176.117 -0.433 0.000 0.985 10 I CA -0.669 60.366 61.300 -0.441 0.000 1.221 10 I CB 1.812 39.529 38.000 -0.472 0.000 1.366 10 I HN 0.134 nan 8.210 nan 0.000 0.467 11 V N 5.871 125.465 119.914 -0.533 0.000 2.569 11 V HA 0.432 4.550 4.120 -0.004 0.000 0.301 11 V C 0.037 175.925 176.094 -0.344 0.000 1.044 11 V CA -0.628 61.370 62.300 -0.503 0.000 0.874 11 V CB 1.765 33.070 31.823 -0.863 0.000 1.002 11 V HN 0.822 nan 8.190 nan 0.000 0.424 12 R N 2.712 123.065 120.500 -0.245 0.000 2.438 12 R HA 0.328 4.665 4.340 -0.004 0.000 0.287 12 R C 0.252 176.429 176.300 -0.205 0.000 1.077 12 R CA -0.531 55.431 56.100 -0.230 0.000 1.034 12 R CB 0.555 30.706 30.300 -0.247 0.000 0.993 12 R HN 0.996 nan 8.270 nan 0.000 0.459 13 H N 1.259 120.332 119.070 0.005 0.000 2.983 13 H HA 0.142 4.696 4.556 -0.004 0.000 0.361 13 H C 0.591 175.960 175.328 0.069 0.000 1.145 13 H CA 0.070 56.155 56.048 0.063 0.000 1.404 13 H CB 0.205 29.994 29.762 0.046 0.000 1.356 13 H HN 0.736 nan 8.280 nan 0.000 0.612 14 G N 0.704 109.630 108.800 0.209 0.000 2.716 14 G HA2 -0.008 3.950 3.960 -0.004 0.000 0.251 14 G HA3 -0.008 3.950 3.960 -0.004 0.000 0.251 14 G C -0.460 174.610 174.900 0.284 0.000 1.224 14 G CA -0.616 44.584 45.100 0.166 0.000 0.891 14 G HN 0.959 nan 8.290 nan 0.000 0.561 15 Q N -0.532 119.399 119.800 0.218 0.000 2.286 15 Q HA 0.199 4.537 4.340 -0.004 0.000 0.290 15 Q C 0.489 176.633 176.000 0.239 0.000 1.049 15 Q CA 0.419 56.370 55.803 0.247 0.000 0.923 15 Q CB 0.260 29.166 28.738 0.280 0.000 1.183 15 Q HN 0.635 nan 8.270 nan 0.000 0.383 16 T N -0.218 114.481 114.554 0.242 0.000 2.950 16 T HA 0.217 4.565 4.350 -0.004 0.000 0.288 16 T C 0.780 175.585 174.700 0.176 0.000 1.035 16 T CA -0.681 61.519 62.100 0.166 0.000 1.028 16 T CB 1.476 70.418 68.868 0.123 0.000 1.109 16 T HN 0.743 nan 8.240 nan 0.000 0.514 17 E N 0.084 120.375 120.200 0.151 0.000 2.049 17 E HA -0.143 4.205 4.350 -0.004 0.000 0.198 17 E C 1.231 178.023 176.600 0.319 0.000 1.007 17 E CA 1.957 58.476 56.400 0.199 0.000 0.809 17 E CB -0.120 29.691 29.700 0.185 0.000 0.749 17 E HN 0.760 nan 8.360 nan 0.000 0.450 18 W N 0.572 121.915 121.300 0.071 0.000 2.355 18 W HA -0.159 4.498 4.660 -0.004 0.000 0.309 18 W C 2.924 179.492 176.519 0.081 0.000 1.206 18 W CA 1.616 59.007 57.345 0.077 0.000 1.284 18 W CB -1.398 28.116 29.460 0.090 0.000 1.145 18 W HN 0.225 nan 8.180 nan 0.000 0.502 19 S N 0.178 116.077 115.700 0.332 0.000 2.382 19 S HA -0.238 4.230 4.470 -0.004 0.000 0.228 19 S C 1.888 176.576 174.600 0.147 0.000 1.027 19 S CA 1.537 59.879 58.200 0.236 0.000 0.991 19 S CB -0.651 62.723 63.200 0.291 0.000 0.823 19 S HN 0.362 nan 8.310 nan 0.000 0.469 20 K N 1.453 121.937 120.400 0.140 0.000 2.209 20 K HA -0.067 4.250 4.320 -0.004 0.000 0.204 20 K C 1.656 178.287 176.600 0.051 0.000 1.048 20 K CA 1.526 57.858 56.287 0.075 0.000 0.940 20 K CB -0.255 32.281 32.500 0.059 0.000 0.729 20 K HN 0.631 nan 8.250 nan 0.000 0.451 21 S N -1.784 113.958 115.700 0.072 0.000 2.539 21 S HA 0.249 4.717 4.470 -0.004 0.000 0.221 21 S C 1.050 175.662 174.600 0.019 0.000 0.987 21 S CA 0.069 58.290 58.200 0.036 0.000 0.929 21 S CB 0.846 64.065 63.200 0.033 0.000 0.832 21 S HN 0.474 nan 8.310 nan 0.000 0.492 22 G N 0.750 109.569 108.800 0.032 0.000 2.157 22 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.239 22 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.239 22 G C -0.178 174.742 174.900 0.032 0.000 0.982 22 G CA -0.103 45.007 45.100 0.018 0.000 0.650 22 G HN 0.572 nan 8.290 nan 0.000 0.527 23 Q N -0.536 119.286 119.800 0.037 0.000 2.293 23 Q HA 0.503 4.841 4.340 -0.004 0.000 0.251 23 Q C -0.350 175.736 176.000 0.143 0.000 0.930 23 Q CA -0.699 55.126 55.803 0.036 0.000 0.893 23 Q CB 0.565 29.165 28.738 -0.229 0.000 1.215 23 Q HN 0.331 nan 8.270 nan 0.000 0.425 24 Y N 1.279 121.517 120.300 -0.104 0.000 2.587 24 Y HA 0.074 4.622 4.550 -0.003 0.000 0.344 24 Y C 0.190 176.249 175.900 0.265 0.000 1.061 24 Y CA -0.111 57.892 58.100 -0.162 0.000 1.370 24 Y CB 0.367 38.416 38.460 -0.685 0.000 1.163 24 Y HN 0.357 nan 8.280 nan 0.000 0.527 25 T N 3.057 117.973 114.554 0.604 0.000 2.821 25 T HA 0.498 4.846 4.350 -0.004 0.000 0.307 25 T C 0.859 175.908 174.700 0.582 0.000 1.034 25 T CA -0.522 61.980 62.100 0.671 0.000 0.953 25 T CB 1.151 70.299 68.868 0.466 0.000 0.968 25 T HN 0.860 nan 8.240 nan 0.000 0.462 26 G N 1.558 110.672 108.800 0.523 0.000 2.992 26 G HA2 0.294 4.251 3.960 -0.004 0.000 0.201 26 G HA3 0.294 4.251 3.960 -0.004 0.000 0.201 26 G C 1.051 175.946 174.900 -0.008 0.000 2.057 26 G CA -0.604 44.566 45.100 0.118 0.000 0.800 26 G HN 0.611 nan 8.290 nan 0.000 0.700 27 L N 1.428 122.659 121.223 0.012 0.000 2.362 27 L HA 0.075 4.412 4.340 -0.004 0.000 0.219 27 L C 1.032 177.885 176.870 -0.027 0.000 1.134 27 L CA 0.313 55.143 54.840 -0.017 0.000 0.807 27 L CB -0.972 41.087 42.059 -0.000 0.000 0.927 27 L HN 0.114 nan 8.230 nan 0.000 0.447 28 T N 0.313 114.857 114.554 -0.018 0.000 2.866 28 T HA -0.088 4.260 4.350 -0.004 0.000 0.293 28 T C 0.377 174.956 174.700 -0.202 0.000 1.005 28 T CA 0.164 62.173 62.100 -0.151 0.000 1.162 28 T CB 0.521 69.170 68.868 -0.364 0.000 0.968 28 T HN 0.026 nan 8.240 nan 0.000 0.530 29 D N 3.550 123.843 120.400 -0.178 0.000 3.110 29 D HA 0.212 4.850 4.640 -0.004 0.000 0.254 29 D C 0.301 176.498 176.300 -0.171 0.000 1.283 29 D CA -0.306 53.612 54.000 -0.138 0.000 0.944 29 D CB -0.422 40.331 40.800 -0.078 0.000 1.066 29 D HN 0.461 nan 8.370 nan 0.000 0.496 30 L N 1.687 122.759 121.223 -0.252 0.000 2.483 30 L HA 0.226 4.564 4.340 -0.004 0.000 0.276 30 L C -1.652 175.136 176.870 -0.135 0.000 1.213 30 L CA -1.263 53.429 54.840 -0.247 0.000 0.843 30 L CB 0.131 41.986 42.059 -0.339 0.000 1.107 30 L HN 0.124 nan 8.230 nan 0.000 0.487 31 P HA 0.193 nan 4.420 nan 0.000 0.278 31 P C -0.625 176.669 177.300 -0.010 0.000 1.258 31 P CA -0.683 62.392 63.100 -0.043 0.000 0.811 31 P CB 0.810 32.494 31.700 -0.027 0.000 1.063 32 L N 0.987 122.223 121.223 0.021 0.000 2.525 32 L HA 0.046 4.383 4.340 -0.004 0.000 0.278 32 L C 1.494 178.404 176.870 0.067 0.000 1.218 32 L CA 0.272 55.152 54.840 0.066 0.000 0.878 32 L CB -0.475 41.627 42.059 0.073 0.000 1.127 32 L HN 0.517 nan 8.230 nan 0.000 0.492 33 T N 0.138 114.753 114.554 0.101 0.000 2.856 33 T HA 0.112 4.459 4.350 -0.004 0.000 0.306 33 T C -1.698 173.067 174.700 0.108 0.000 1.062 33 T CA -1.487 60.677 62.100 0.107 0.000 1.083 33 T CB 0.840 69.793 68.868 0.142 0.000 0.984 33 T HN 0.390 nan 8.240 nan 0.000 0.542 34 P HA -0.161 nan 4.420 nan 0.000 0.216 34 P C 1.208 178.571 177.300 0.105 0.000 1.154 34 P CA 1.172 64.321 63.100 0.083 0.000 0.865 34 P CB -0.226 31.520 31.700 0.076 0.000 0.789 35 Y N 0.512 120.831 120.300 0.032 0.000 2.207 35 Y HA -0.172 4.375 4.550 -0.004 0.000 0.287 35 Y C 2.438 178.358 175.900 0.034 0.000 1.156 35 Y CA 2.064 60.182 58.100 0.030 0.000 1.182 35 Y CB -1.036 37.442 38.460 0.031 0.000 0.979 35 Y HN -0.111 nan 8.280 nan 0.000 0.521 36 G N -0.363 108.549 108.800 0.186 0.000 2.440 36 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.218 36 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.218 36 G C 1.487 176.389 174.900 0.004 0.000 1.154 36 G CA 1.066 46.233 45.100 0.111 0.000 0.767 36 G HN 0.497 nan 8.290 nan 0.000 0.552 37 E N -0.074 120.129 120.200 0.005 0.000 2.017 37 E HA -0.054 4.293 4.350 -0.004 0.000 0.193 37 E C 2.829 179.395 176.600 -0.057 0.000 0.997 37 E CA 0.700 57.093 56.400 -0.011 0.000 0.804 37 E CB -0.438 29.262 29.700 0.001 0.000 0.757 37 E HN 0.352 nan 8.360 nan 0.000 0.448 38 G N 1.219 109.959 108.800 -0.100 0.000 2.469 38 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.220 38 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.220 38 G C 0.960 175.747 174.900 -0.189 0.000 1.136 38 G CA 0.456 45.472 45.100 -0.141 0.000 0.759 38 G HN 0.226 nan 8.290 nan 0.000 0.562 42 R N 0.227 120.704 120.500 -0.038 0.000 2.120 42 R HA -0.079 4.259 4.340 -0.004 0.000 0.234 42 R C 1.776 178.051 176.300 -0.041 0.000 1.123 42 R CA 2.032 58.107 56.100 -0.041 0.000 0.975 42 R CB -0.323 29.937 30.300 -0.066 0.000 0.866 42 R HN 0.360 nan 8.270 nan 0.000 0.446 43 T N -0.288 114.237 114.554 -0.047 0.000 2.737 43 T HA -0.094 4.254 4.350 -0.004 0.000 0.265 43 T C 1.970 176.635 174.700 -0.057 0.000 1.038 43 T CA 1.385 63.446 62.100 -0.065 0.000 1.144 43 T CB -0.574 68.259 68.868 -0.059 0.000 0.866 43 T HN 0.502 nan 8.240 nan 0.000 0.434 44 G N 1.225 110.026 108.800 0.001 0.000 2.459 44 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.217 44 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.217 44 G C 1.450 176.403 174.900 0.087 0.000 1.183 44 G CA 1.044 46.173 45.100 0.049 0.000 0.776 44 G HN 0.490 nan 8.290 nan 0.000 0.552 45 E N -0.021 120.232 120.200 0.087 0.000 2.070 45 E HA -0.165 4.182 4.350 -0.004 0.000 0.197 45 E C 2.737 179.371 176.600 0.057 0.000 1.004 45 E CA 1.482 57.937 56.400 0.092 0.000 0.805 45 E CB -0.175 29.553 29.700 0.048 0.000 0.744 45 E HN 0.420 nan 8.360 nan 0.000 0.451 46 S N -0.311 115.383 115.700 -0.010 0.000 2.406 46 S HA -0.107 4.360 4.470 -0.004 0.000 0.228 46 S C 2.075 176.632 174.600 -0.071 0.000 1.020 46 S CA 1.084 59.257 58.200 -0.045 0.000 0.965 46 S CB -0.108 63.039 63.200 -0.087 0.000 0.798 46 S HN 0.257 nan 8.310 nan 0.000 0.488 47 V N -1.767 118.066 119.914 -0.135 0.000 2.871 47 V HA 0.219 4.336 4.120 -0.004 0.000 0.256 47 V C 1.674 177.712 176.094 -0.094 0.000 1.082 47 V CA 1.132 63.327 62.300 -0.175 0.000 1.105 47 V CB -1.070 30.557 31.823 -0.326 0.000 0.713 47 V HN 0.438 nan 8.190 nan 0.000 0.473 48 F N 0.049 120.063 119.950 0.107 0.000 2.731 48 F HA 0.447 4.970 4.527 -0.008 0.000 0.298 48 F C 1.432 177.279 175.800 0.077 0.000 1.106 48 F CA -1.129 56.928 58.000 0.095 0.000 1.329 48 F CB -0.245 38.795 39.000 0.067 0.000 1.100 48 F HN -0.028 nan 8.300 nan 0.000 0.592 49 R N 2.392 123.022 120.500 0.216 0.000 2.584 49 R HA -0.190 4.148 4.340 -0.004 0.000 0.315 49 R C 0.509 176.899 176.300 0.150 0.000 0.863 49 R CA 0.567 56.753 56.100 0.144 0.000 1.139 49 R CB -0.341 30.013 30.300 0.090 0.000 0.880 49 R HN 0.328 nan 8.270 nan 0.000 0.413 50 N N 2.829 121.601 118.700 0.121 0.000 2.678 50 N HA -0.297 4.441 4.740 -0.004 0.000 0.250 50 N C -0.402 175.179 175.510 0.117 0.000 1.136 50 N CA 1.486 54.597 53.050 0.102 0.000 0.757 50 N CB -0.636 37.906 38.487 0.092 0.000 1.135 50 N HN 0.746 nan 8.380 nan 0.000 0.565 51 N N -1.159 117.634 118.700 0.156 0.000 2.863 51 N HA -0.232 4.506 4.740 -0.004 0.000 0.245 51 N C 1.390 176.993 175.510 0.155 0.000 1.001 51 N CA 1.676 54.818 53.050 0.153 0.000 0.901 51 N CB -1.140 37.401 38.487 0.089 0.000 1.124 51 N HN 0.795 nan 8.380 nan 0.000 0.582 52 Q N -0.837 119.080 119.800 0.195 0.000 2.137 52 Q HA -0.028 4.310 4.340 -0.004 0.000 0.198 52 Q C 1.801 177.974 176.000 0.288 0.000 0.960 52 Q CA 0.938 56.885 55.803 0.241 0.000 0.847 52 Q CB -0.522 28.417 28.738 0.335 0.000 0.915 52 Q HN 0.448 nan 8.270 nan 0.000 0.448 53 F N 1.076 121.093 119.950 0.111 0.000 2.147 53 F HA 0.307 4.838 4.527 0.007 0.000 0.291 53 F C 0.613 176.436 175.800 0.039 0.000 1.093 53 F CA 0.470 58.496 58.000 0.042 0.000 1.263 53 F CB 0.469 39.445 39.000 -0.040 0.000 1.036 53 F HN -0.020 nan 8.300 nan 0.000 0.481 54 L N 1.463 122.707 121.223 0.035 0.000 2.406 54 L HA 0.325 4.663 4.340 -0.004 0.000 0.272 54 L C -1.189 175.821 176.870 0.233 0.000 0.980 54 L CA -0.769 54.069 54.840 -0.003 0.000 0.831 54 L CB 1.115 43.172 42.059 -0.003 0.000 1.253 54 L HN -0.011 nan 8.230 nan 0.000 0.406 55 N N 5.747 124.527 118.700 0.133 0.000 2.437 55 N HA 0.316 5.054 4.740 -0.004 0.000 0.259 55 N C -2.060 173.512 175.510 0.103 0.000 0.983 55 N CA -1.968 51.155 53.050 0.122 0.000 0.937 55 N CB 2.090 40.610 38.487 0.056 0.000 1.122 55 N HN 0.269 nan 8.380 nan 0.000 0.499 56 P HA -0.115 nan 4.420 nan 0.000 0.217 56 P C 0.500 177.781 177.300 -0.033 0.000 1.148 56 P CA 1.034 64.099 63.100 -0.058 0.000 0.828 56 P CB 0.425 31.984 31.700 -0.236 0.000 0.783 57 D N -1.104 119.282 120.400 -0.025 0.000 2.190 57 D HA -0.139 4.499 4.640 -0.004 0.000 0.200 57 D C 1.345 177.637 176.300 -0.014 0.000 0.992 57 D CA 1.106 55.091 54.000 -0.024 0.000 0.854 57 D CB -0.588 40.202 40.800 -0.016 0.000 0.936 57 D HN 0.165 nan 8.370 nan 0.000 0.462 58 N N -0.208 118.497 118.700 0.009 0.000 2.353 58 N HA 0.089 4.827 4.740 -0.004 0.000 0.185 58 N C 0.274 175.807 175.510 0.039 0.000 1.098 58 N CA -0.019 53.042 53.050 0.018 0.000 0.872 58 N CB 0.712 39.212 38.487 0.021 0.000 0.970 58 N HN 0.254 nan 8.380 nan 0.000 0.467 59 I N 1.320 121.917 120.570 0.045 0.000 2.416 59 I HA 0.021 4.189 4.170 -0.004 0.000 0.288 59 I C 1.540 177.674 176.117 0.028 0.000 1.051 59 I CA 0.094 61.439 61.300 0.075 0.000 1.375 59 I CB 1.238 39.296 38.000 0.097 0.000 1.407 59 I HN 0.085 nan 8.210 nan 0.000 0.516 60 T N 2.848 117.450 114.554 0.081 0.000 3.044 60 T HA 0.117 4.464 4.350 -0.004 0.000 0.237 60 T C 0.228 174.852 174.700 -0.125 0.000 1.001 60 T CA 0.322 62.422 62.100 0.001 0.000 1.160 60 T CB 0.064 69.018 68.868 0.144 0.000 0.889 60 T HN 0.352 nan 8.240 nan 0.000 0.442 61 Y N 0.029 120.375 120.300 0.076 0.000 2.499 61 Y HA 0.707 5.252 4.550 -0.008 0.000 0.347 61 Y C -0.705 175.175 175.900 -0.034 0.000 0.987 61 Y CA -1.614 56.453 58.100 -0.055 0.000 1.044 61 Y CB 2.005 40.418 38.460 -0.078 0.000 1.245 61 Y HN 0.129 nan 8.280 nan 0.000 0.461 62 I N 3.802 124.352 120.570 -0.033 0.000 2.439 62 I HA 0.314 4.482 4.170 -0.004 0.000 0.285 62 I C -1.338 174.729 176.117 -0.084 0.000 1.021 62 I CA -0.434 60.908 61.300 0.070 0.000 1.091 62 I CB 1.002 39.047 38.000 0.075 0.000 1.242 62 I HN 0.385 nan 8.210 nan 0.000 0.439 63 F N 3.689 123.752 119.950 0.188 0.000 2.422 63 F HA 0.581 5.103 4.527 -0.008 0.000 0.333 63 F C 0.642 176.531 175.800 0.148 0.000 1.095 63 F CA -0.461 57.616 58.000 0.129 0.000 1.038 63 F CB 1.964 41.007 39.000 0.072 0.000 1.156 63 F HN 0.212 nan 8.300 nan 0.000 0.483 64 T N 1.303 116.021 114.554 0.273 0.000 2.912 64 T HA 0.380 4.728 4.350 -0.004 0.000 0.299 64 T C -0.515 174.287 174.700 0.170 0.000 1.052 64 T CA -0.706 61.512 62.100 0.196 0.000 0.996 64 T CB 1.095 70.018 68.868 0.090 0.000 1.070 64 T HN 0.781 nan 8.240 nan 0.000 0.465 65 S N 5.047 120.834 115.700 0.144 0.000 2.559 65 S HA 0.170 4.638 4.470 -0.004 0.000 0.282 65 S C -1.132 173.555 174.600 0.146 0.000 1.336 65 S CA -0.512 57.789 58.200 0.168 0.000 1.037 65 S CB 0.557 63.894 63.200 0.229 0.000 0.853 65 S HN 0.656 nan 8.310 nan 0.000 0.523 66 P HA -0.054 nan 4.420 nan 0.000 0.223 66 P C 0.091 177.443 177.300 0.087 0.000 1.151 66 P CA 0.514 63.674 63.100 0.099 0.000 0.787 66 P CB -0.015 31.735 31.700 0.084 0.000 0.788 67 R N 0.317 120.897 120.500 0.134 0.000 2.619 67 R HA -0.051 4.287 4.340 -0.004 0.000 0.268 67 R C 1.633 177.965 176.300 0.053 0.000 0.990 67 R CA -0.129 56.034 56.100 0.105 0.000 1.092 67 R CB -0.559 29.873 30.300 0.221 0.000 0.935 67 R HN 0.095 nan 8.270 nan 0.000 0.415 68 L N 5.081 126.311 121.223 0.011 0.000 1.990 68 L HA -0.272 4.065 4.340 -0.004 0.000 0.213 68 L C 2.609 179.474 176.870 -0.009 0.000 1.072 68 L CA 2.078 56.913 54.840 -0.008 0.000 0.755 68 L CB -0.417 41.626 42.059 -0.027 0.000 0.889 68 L HN 0.680 nan 8.230 nan 0.000 0.432 69 R N -0.340 120.144 120.500 -0.028 0.000 2.117 69 R HA -0.196 4.142 4.340 -0.004 0.000 0.243 69 R C 1.962 178.284 176.300 0.036 0.000 1.143 69 R CA 1.692 57.770 56.100 -0.036 0.000 0.968 69 R CB -1.238 28.941 30.300 -0.201 0.000 0.863 69 R HN 0.448 nan 8.270 nan 0.000 0.444 70 A N 1.433 124.274 122.820 0.034 0.000 1.874 70 A HA -0.007 4.311 4.320 -0.004 0.000 0.214 70 A C 2.292 179.882 177.584 0.010 0.000 1.189 70 A CA 0.822 52.898 52.037 0.065 0.000 0.615 70 A CB -0.328 18.677 19.000 0.007 0.000 0.830 70 A HN 0.292 nan 8.150 nan 0.000 0.443 71 R N -0.640 119.852 120.500 -0.013 0.000 2.073 71 R HA -0.163 4.174 4.340 -0.004 0.000 0.234 71 R C 2.509 178.760 176.300 -0.080 0.000 1.134 71 R CA 1.746 57.809 56.100 -0.061 0.000 0.952 71 R CB -0.381 29.898 30.300 -0.034 0.000 0.850 71 R HN 0.664 nan 8.270 nan 0.000 0.433 72 Q N -0.453 119.325 119.800 -0.037 0.000 2.077 72 Q HA -0.181 4.157 4.340 -0.004 0.000 0.206 72 Q C 1.999 177.977 176.000 -0.037 0.000 0.989 72 Q CA 2.373 58.159 55.803 -0.028 0.000 0.853 72 Q CB -0.103 28.634 28.738 -0.000 0.000 0.907 72 Q HN 0.360 nan 8.270 nan 0.000 0.418 73 T N 0.222 114.770 114.554 -0.010 0.000 2.788 73 T HA -0.130 4.218 4.350 -0.004 0.000 0.268 73 T C 1.948 176.550 174.700 -0.162 0.000 1.044 73 T CA 1.321 63.433 62.100 0.019 0.000 1.139 73 T CB -0.288 68.688 68.868 0.181 0.000 0.867 73 T HN 0.071 nan 8.240 nan 0.000 0.454 74 V N 2.353 122.001 119.914 -0.444 0.000 2.252 74 V HA -0.226 3.892 4.120 -0.004 0.000 0.249 74 V C 2.416 178.325 176.094 -0.310 0.000 1.056 74 V CA 1.913 63.776 62.300 -0.727 0.000 1.022 74 V CB -0.621 30.838 31.823 -0.608 0.000 0.641 74 V HN 0.441 nan 8.190 nan 0.000 0.445 75 D N -0.067 120.225 120.400 -0.181 0.000 2.117 75 D HA -0.123 4.514 4.640 -0.004 0.000 0.197 75 D C 2.160 178.432 176.300 -0.047 0.000 0.987 75 D CA 1.224 55.166 54.000 -0.096 0.000 0.829 75 D CB -0.189 40.569 40.800 -0.070 0.000 0.961 75 D HN 0.359 nan 8.370 nan 0.000 0.460 76 L N 0.320 121.523 121.223 -0.034 0.000 2.056 76 L HA -0.105 4.233 4.340 -0.004 0.000 0.207 76 L C 2.496 179.396 176.870 0.049 0.000 1.078 76 L CA 0.503 55.347 54.840 0.007 0.000 0.749 76 L CB -0.166 41.900 42.059 0.012 0.000 0.901 76 L HN -0.078 nan 8.230 nan 0.000 0.433 77 V N -0.074 119.884 119.914 0.072 0.000 2.667 77 V HA -0.180 3.938 4.120 -0.004 0.000 0.252 77 V C 1.920 178.177 176.094 0.271 0.000 1.065 77 V CA 1.165 63.563 62.300 0.163 0.000 1.083 77 V CB -0.104 31.881 31.823 0.269 0.000 0.692 77 V HN 0.367 nan 8.190 nan 0.000 0.468 78 L N -0.858 120.476 121.223 0.184 0.000 2.628 78 L HA 0.137 4.474 4.340 -0.004 0.000 0.229 78 L C 2.229 179.139 176.870 0.067 0.000 1.137 78 L CA 0.059 55.011 54.840 0.186 0.000 0.909 78 L CB -0.363 41.730 42.059 0.058 0.000 1.137 78 L HN 0.161 nan 8.230 nan 0.000 0.470 79 K N 1.076 121.518 120.400 0.071 0.000 2.063 79 K HA -0.145 4.173 4.320 -0.004 0.000 0.208 79 K C -0.293 176.315 176.600 0.013 0.000 1.048 79 K CA 1.482 57.785 56.287 0.028 0.000 0.928 79 K CB -1.186 31.331 32.500 0.028 0.000 0.713 79 K HN 0.259 nan 8.250 nan 0.000 0.442 80 P HA -0.110 nan 4.420 nan 0.000 0.222 80 P C -0.023 177.208 177.300 -0.116 0.000 1.142 80 P CA 0.571 63.676 63.100 0.009 0.000 0.788 80 P CB 0.061 31.840 31.700 0.132 0.000 0.767 81 L N -0.358 120.757 121.223 -0.181 0.000 2.417 81 L HA 0.154 4.491 4.340 -0.004 0.000 0.268 81 L C 1.119 177.911 176.870 -0.131 0.000 1.158 81 L CA 0.041 54.745 54.840 -0.226 0.000 0.819 81 L CB 0.282 42.181 42.059 -0.267 0.000 1.112 81 L HN -0.090 nan 8.230 nan 0.000 0.458 82 S N 0.143 115.769 115.700 -0.123 0.000 2.632 82 S HA 0.210 4.678 4.470 -0.004 0.000 0.267 82 S C 0.624 175.174 174.600 -0.082 0.000 1.276 82 S CA -0.624 57.526 58.200 -0.085 0.000 0.998 82 S CB 0.831 63.988 63.200 -0.072 0.000 0.953 82 S HN 0.596 nan 8.310 nan 0.000 0.547 83 D N 0.793 121.155 120.400 -0.064 0.000 2.117 83 D HA -0.109 4.528 4.640 -0.004 0.000 0.197 83 D C 1.733 177.996 176.300 -0.062 0.000 0.987 83 D CA 1.617 55.581 54.000 -0.060 0.000 0.829 83 D CB -0.401 40.371 40.800 -0.047 0.000 0.961 83 D HN 0.866 nan 8.370 nan 0.000 0.460 84 E N 0.419 120.584 120.200 -0.059 0.000 2.085 84 E HA -0.230 4.117 4.350 -0.004 0.000 0.194 84 E C 1.969 178.527 176.600 -0.071 0.000 0.994 84 E CA 1.105 57.470 56.400 -0.058 0.000 0.801 84 E CB 0.101 29.771 29.700 -0.050 0.000 0.743 84 E HN 0.330 nan 8.360 nan 0.000 0.453 85 Q N -0.245 119.503 119.800 -0.086 0.000 2.084 85 Q HA -0.122 4.216 4.340 -0.004 0.000 0.202 85 Q C 2.289 178.223 176.000 -0.109 0.000 0.978 85 Q CA 1.132 56.871 55.803 -0.107 0.000 0.844 85 Q CB -0.063 28.588 28.738 -0.145 0.000 0.898 85 Q HN 0.153 nan 8.270 nan 0.000 0.426 86 R N -0.129 120.309 120.500 -0.104 0.000 2.189 86 R HA 0.009 4.347 4.340 -0.004 0.000 0.218 86 R C 2.085 178.332 176.300 -0.089 0.000 1.074 86 R CA 0.759 56.801 56.100 -0.097 0.000 0.991 86 R CB -0.062 30.185 30.300 -0.090 0.000 0.883 86 R HN 0.189 nan 8.270 nan 0.000 0.457 87 A N 1.187 123.959 122.820 -0.080 0.000 1.969 87 A HA -0.132 4.186 4.320 -0.004 0.000 0.218 87 A C 1.627 179.158 177.584 -0.087 0.000 1.169 87 A CA 1.119 53.111 52.037 -0.075 0.000 0.635 87 A CB -0.064 18.899 19.000 -0.061 0.000 0.810 87 A HN 0.168 nan 8.150 nan 0.000 0.445 88 K N -0.713 119.633 120.400 -0.090 0.000 2.525 88 K HA 0.212 4.530 4.320 -0.004 0.000 0.192 88 K C -0.559 175.962 176.600 -0.132 0.000 1.029 88 K CA 0.258 56.485 56.287 -0.100 0.000 1.029 88 K CB -0.051 32.398 32.500 -0.085 0.000 0.814 88 K HN 0.472 nan 8.250 nan 0.000 0.503 89 I N 1.030 121.517 120.570 -0.137 0.000 2.433 89 I HA 0.224 4.392 4.170 -0.004 0.000 0.292 89 I C -0.309 175.680 176.117 -0.213 0.000 1.001 89 I CA -0.892 60.305 61.300 -0.172 0.000 1.119 89 I CB 1.794 39.727 38.000 -0.113 0.000 1.289 89 I HN -0.151 nan 8.210 nan 0.000 0.438 90 R N 4.533 124.824 120.500 -0.349 0.000 2.312 90 R HA 0.638 4.975 4.340 -0.004 0.000 0.311 90 R C -1.133 174.992 176.300 -0.293 0.000 1.004 90 R CA -0.631 55.252 56.100 -0.361 0.000 0.902 90 R CB 1.777 31.736 30.300 -0.568 0.000 1.073 90 R HN 0.329 nan 8.270 nan 0.000 0.457 91 V N 4.290 124.092 119.914 -0.186 0.000 2.417 91 V HA 0.360 4.478 4.120 -0.004 0.000 0.291 91 V C -0.452 175.566 176.094 -0.126 0.000 1.024 91 V CA -0.702 61.507 62.300 -0.152 0.000 0.861 91 V CB 1.906 33.663 31.823 -0.110 0.000 0.985 91 V HN 0.449 nan 8.190 nan 0.000 0.436 92 V N 5.600 125.412 119.914 -0.170 0.000 2.407 92 V HA 0.368 4.485 4.120 -0.004 0.000 0.291 92 V C -0.086 176.052 176.094 0.074 0.000 1.018 92 V CA -0.737 61.520 62.300 -0.072 0.000 0.842 92 V CB 1.840 33.524 31.823 -0.232 0.000 0.996 92 V HN 0.594 nan 8.190 nan 0.000 0.426 93 V N 3.780 123.764 119.914 0.117 0.000 2.508 93 V HA 0.278 4.396 4.120 -0.004 0.000 0.281 93 V C -0.011 176.226 176.094 0.238 0.000 1.041 93 V CA 0.224 62.615 62.300 0.152 0.000 1.016 93 V CB 1.229 33.118 31.823 0.109 0.000 0.984 93 V HN 0.890 nan 8.190 nan 0.000 0.478 94 D N 3.278 123.826 120.400 0.246 0.000 2.473 94 D HA 0.203 4.841 4.640 -0.004 0.000 0.253 94 D C 0.559 176.977 176.300 0.197 0.000 1.233 94 D CA -0.433 53.728 54.000 0.270 0.000 0.908 94 D CB 1.772 42.732 40.800 0.266 0.000 1.170 94 D HN 0.591 nan 8.370 nan 0.000 0.558 95 D N 1.889 122.393 120.400 0.173 0.000 2.221 95 D HA -0.163 4.475 4.640 -0.004 0.000 0.204 95 D C 0.937 177.296 176.300 0.098 0.000 0.982 95 D CA 0.955 55.024 54.000 0.116 0.000 0.857 95 D CB 0.416 41.265 40.800 0.082 0.000 0.934 95 D HN 0.346 nan 8.370 nan 0.000 0.475 96 D N -0.684 119.787 120.400 0.118 0.000 2.351 96 D HA -0.071 4.567 4.640 -0.004 0.000 0.216 96 D C 1.281 177.635 176.300 0.090 0.000 0.968 96 D CA 0.394 54.445 54.000 0.085 0.000 0.899 96 D CB 0.045 40.907 40.800 0.103 0.000 0.907 96 D HN 0.374 nan 8.370 nan 0.000 0.514 97 L N 0.632 121.930 121.223 0.125 0.000 2.700 97 L HA 0.171 4.509 4.340 -0.004 0.000 0.234 97 L C 1.060 178.055 176.870 0.207 0.000 1.156 97 L CA -0.345 54.585 54.840 0.150 0.000 0.946 97 L CB 0.020 42.161 42.059 0.138 0.000 1.216 97 L HN -0.077 nan 8.230 nan 0.000 0.493 98 R N 0.034 120.632 120.500 0.163 0.000 2.801 98 R HA 0.150 4.488 4.340 -0.004 0.000 0.273 98 R C 0.104 176.475 176.300 0.118 0.000 1.080 98 R CA -0.661 55.536 56.100 0.162 0.000 1.197 98 R CB 0.491 30.812 30.300 0.036 0.000 1.109 98 R HN -0.167 nan 8.270 nan 0.000 0.535 99 E N 0.677 120.780 120.200 -0.162 0.000 2.392 99 E HA -0.058 4.289 4.350 -0.004 0.000 0.259 99 E C -0.790 175.743 176.600 -0.111 0.000 1.108 99 E CA -0.522 55.793 56.400 -0.141 0.000 0.916 99 E CB 0.426 29.894 29.700 -0.386 0.000 0.989 99 E HN 0.487 nan 8.360 nan 0.000 0.432 100 W N 2.946 124.086 121.300 -0.267 0.000 2.391 100 W HA -0.084 4.574 4.660 -0.003 0.000 0.339 100 W C -0.350 175.765 176.519 -0.674 0.000 1.252 100 W CA 0.464 57.568 57.345 -0.401 0.000 1.304 100 W CB 0.137 29.352 29.460 -0.408 0.000 1.179 100 W HN 0.561 nan 8.180 nan 0.000 0.567 101 E N 4.833 125.073 120.200 0.066 0.000 2.129 101 E HA -0.032 4.316 4.350 -0.004 0.000 0.283 101 E C 0.008 176.658 176.600 0.083 0.000 1.080 101 E CA -0.220 56.171 56.400 -0.015 0.000 0.867 101 E CB 0.401 30.106 29.700 0.008 0.000 1.056 101 E HN 0.349 nan 8.360 nan 0.000 0.404 102 Y N 2.308 122.713 120.300 0.175 0.000 2.544 102 Y HA 0.054 4.602 4.550 -0.004 0.000 0.286 102 Y C 1.728 177.540 175.900 -0.146 0.000 1.141 102 Y CA 0.514 58.641 58.100 0.045 0.000 1.299 102 Y CB -0.295 38.262 38.460 0.161 0.000 1.030 102 Y HN 0.859 nan 8.280 nan 0.000 0.543 103 G N 0.898 109.725 108.800 0.045 0.000 2.660 103 G HA2 -0.466 3.492 3.960 -0.004 0.000 0.321 103 G HA3 -0.466 3.492 3.960 -0.004 0.000 0.321 103 G C 0.962 175.801 174.900 -0.101 0.000 1.246 103 G CA 0.942 46.000 45.100 -0.070 0.000 1.000 103 G HN 0.294 nan 8.290 nan 0.000 0.550 104 D N -0.064 120.187 120.400 -0.248 0.000 2.265 104 D HA -0.013 4.625 4.640 -0.004 0.000 0.208 104 D C 1.933 178.246 176.300 0.022 0.000 0.977 104 D CA 1.580 55.503 54.000 -0.129 0.000 0.871 104 D CB -0.223 40.502 40.800 -0.124 0.000 0.925 104 D HN 0.480 nan 8.370 nan 0.000 0.485 105 Y N 0.247 120.492 120.300 -0.092 0.000 2.461 105 Y HA 0.253 4.801 4.550 -0.004 0.000 0.277 105 Y C 0.626 176.448 175.900 -0.130 0.000 1.182 105 Y CA -0.959 57.008 58.100 -0.223 0.000 1.276 105 Y CB -1.014 37.181 38.460 -0.441 0.000 1.087 105 Y HN -0.151 nan 8.280 nan 0.000 0.519 106 E N 1.440 121.735 120.200 0.157 0.000 2.480 106 E HA 0.377 4.725 4.350 -0.004 0.000 0.258 106 E C 0.867 177.536 176.600 0.115 0.000 0.984 106 E CA 1.089 57.648 56.400 0.265 0.000 0.930 106 E CB -0.062 29.820 29.700 0.303 0.000 0.936 106 E HN 0.550 nan 8.360 nan 0.000 0.466 110 T N -0.538 114.096 114.554 0.133 0.000 2.635 110 T HA -0.221 4.126 4.350 -0.004 0.000 0.267 110 T C 1.738 176.420 174.700 -0.030 0.000 1.040 110 T CA 2.377 64.539 62.100 0.103 0.000 1.156 110 T CB -0.351 68.680 68.868 0.271 0.000 0.863 110 T HN 0.726 nan 8.240 nan 0.000 0.430 111 R N 1.822 122.311 120.500 -0.019 0.000 2.117 111 R HA -0.141 4.196 4.340 -0.004 0.000 0.243 111 R C 2.032 178.263 176.300 -0.116 0.000 1.143 111 R CA 1.953 58.024 56.100 -0.049 0.000 0.968 111 R CB -0.519 29.762 30.300 -0.031 0.000 0.863 111 R HN 0.466 nan 8.270 nan 0.000 0.444 112 E N 0.841 120.950 120.200 -0.151 0.000 2.106 112 E HA -0.106 4.242 4.350 -0.004 0.000 0.192 112 E C 2.164 178.577 176.600 -0.311 0.000 0.984 112 E CA 1.387 57.668 56.400 -0.198 0.000 0.806 112 E CB -0.141 29.447 29.700 -0.187 0.000 0.750 112 E HN 0.427 nan 8.360 nan 0.000 0.458 113 I N 0.916 121.219 120.570 -0.444 0.000 2.179 113 I HA -0.282 3.885 4.170 -0.004 0.000 0.242 113 I C 2.361 178.072 176.117 -0.676 0.000 1.088 113 I CA 1.091 61.919 61.300 -0.787 0.000 1.357 113 I CB -0.227 37.091 38.000 -1.135 0.000 1.051 113 I HN 0.083 nan 8.210 nan 0.000 0.409 114 I N 0.517 120.845 120.570 -0.403 0.000 2.163 114 I HA -0.317 3.851 4.170 -0.004 0.000 0.243 114 I C 2.673 178.666 176.117 -0.208 0.000 1.085 114 I CA 1.539 62.693 61.300 -0.243 0.000 1.347 114 I CB -0.377 37.577 38.000 -0.077 0.000 1.044 114 I HN 0.279 nan 8.210 nan 0.000 0.408 115 E N 0.828 120.917 120.200 -0.185 0.000 2.051 115 E HA -0.279 4.069 4.350 -0.004 0.000 0.192 115 E C 2.247 178.748 176.600 -0.164 0.000 0.991 115 E CA 1.413 57.726 56.400 -0.144 0.000 0.799 115 E CB -0.057 29.573 29.700 -0.117 0.000 0.748 115 E HN 0.330 nan 8.360 nan 0.000 0.449 116 L N 1.304 122.392 121.223 -0.224 0.000 2.017 116 L HA -0.182 4.156 4.340 -0.004 0.000 0.208 116 L C 2.419 179.169 176.870 -0.201 0.000 1.073 116 L CA 1.756 56.472 54.840 -0.208 0.000 0.745 116 L CB -0.316 41.597 42.059 -0.243 0.000 0.894 116 L HN -0.007 nan 8.230 nan 0.000 0.432 117 R N -0.338 119.986 120.500 -0.294 0.000 2.083 117 R HA -0.234 4.104 4.340 -0.004 0.000 0.237 117 R C 2.390 178.609 176.300 -0.135 0.000 1.137 117 R CA 1.953 57.909 56.100 -0.239 0.000 0.951 117 R CB -0.430 29.651 30.300 -0.365 0.000 0.851 117 R HN 0.373 nan 8.270 nan 0.000 0.434 118 K N 0.783 121.109 120.400 -0.123 0.000 2.063 118 K HA -0.161 4.157 4.320 -0.004 0.000 0.208 118 K C 2.045 178.609 176.600 -0.060 0.000 1.048 118 K CA 2.035 58.278 56.287 -0.073 0.000 0.928 118 K CB -0.137 32.325 32.500 -0.063 0.000 0.713 118 K HN 0.192 nan 8.250 nan 0.000 0.442 119 S N -0.088 115.569 115.700 -0.071 0.000 2.474 119 S HA -0.087 4.381 4.470 -0.004 0.000 0.235 119 S C 1.654 176.227 174.600 -0.046 0.000 0.997 119 S CA 0.660 58.827 58.200 -0.055 0.000 0.949 119 S CB -0.190 62.973 63.200 -0.061 0.000 0.766 119 S HN 0.356 nan 8.310 nan 0.000 0.517 120 R N 0.332 120.801 120.500 -0.052 0.000 2.317 120 R HA 0.299 4.637 4.340 -0.004 0.000 0.208 120 R C 1.503 177.789 176.300 -0.024 0.000 0.914 120 R CA 0.417 56.495 56.100 -0.036 0.000 1.060 120 R CB -0.066 30.212 30.300 -0.038 0.000 1.015 120 R HN 0.569 nan 8.270 nan 0.000 0.498 121 G N 0.930 109.716 108.800 -0.024 0.000 2.162 121 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.260 121 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.260 121 G C 0.172 175.069 174.900 -0.005 0.000 0.976 121 G CA -0.038 45.054 45.100 -0.012 0.000 0.655 121 G HN 0.162 nan 8.290 nan 0.000 0.533 122 L N 0.067 121.282 121.223 -0.013 0.000 2.479 122 L HA 0.392 4.730 4.340 -0.004 0.000 0.249 122 L C 0.935 177.814 176.870 0.013 0.000 1.178 122 L CA -0.032 54.810 54.840 0.003 0.000 0.811 122 L CB 0.197 42.249 42.059 -0.011 0.000 1.187 122 L HN 0.216 nan 8.230 nan 0.000 0.480 123 D N -0.035 120.392 120.400 0.046 0.000 2.701 123 D HA -0.213 4.425 4.640 -0.004 0.000 0.235 123 D C 0.852 177.178 176.300 0.044 0.000 1.155 123 D CA 0.803 54.843 54.000 0.067 0.000 0.649 123 D CB -0.579 40.273 40.800 0.086 0.000 1.050 123 D HN 0.481 nan 8.370 nan 0.000 0.425 124 K N 0.506 120.927 120.400 0.035 0.000 2.103 124 K HA -0.117 4.200 4.320 -0.004 0.000 0.204 124 K C 2.219 178.835 176.600 0.028 0.000 1.052 124 K CA 1.631 57.933 56.287 0.025 0.000 0.945 124 K CB 0.246 32.758 32.500 0.020 0.000 0.722 124 K HN 0.561 nan 8.250 nan 0.000 0.443 125 E N -0.210 120.012 120.200 0.035 0.000 2.201 125 E HA -0.001 4.347 4.350 -0.004 0.000 0.193 125 E C 0.372 176.995 176.600 0.038 0.000 0.957 125 E CA -0.037 56.383 56.400 0.033 0.000 0.858 125 E CB 0.117 29.837 29.700 0.033 0.000 0.816 125 E HN -0.023 nan 8.360 nan 0.000 0.475 126 R N 1.001 121.532 120.500 0.051 0.000 2.774 126 R HA 0.496 4.834 4.340 -0.004 0.000 0.272 126 R C -3.306 173.041 176.300 0.077 0.000 1.000 126 R CA -2.525 53.608 56.100 0.055 0.000 0.906 126 R CB 0.052 30.382 30.300 0.052 0.000 1.227 126 R HN -0.214 nan 8.270 nan 0.000 0.468 127 P HA 0.102 nan 4.420 nan 0.000 0.274 127 P C -0.712 176.686 177.300 0.164 0.000 1.231 127 P CA -0.464 62.703 63.100 0.112 0.000 0.790 127 P CB 0.290 32.042 31.700 0.087 0.000 0.951 128 W N 3.251 124.550 121.300 -0.001 0.000 2.391 128 W HA 0.072 4.731 4.660 -0.003 0.000 0.339 128 W C -0.240 176.299 176.519 0.034 0.000 1.252 128 W CA 0.758 58.103 57.345 0.000 0.000 1.304 128 W CB -0.282 29.144 29.460 -0.057 0.000 1.179 128 W HN 0.267 nan 8.180 nan 0.000 0.567 129 N N 7.160 125.569 118.700 -0.485 0.000 2.533 129 N HA 0.069 4.807 4.740 -0.004 0.000 0.289 129 N C 0.236 175.349 175.510 -0.662 0.000 1.103 129 N CA -0.513 52.237 53.050 -0.500 0.000 0.877 129 N CB 0.819 39.258 38.487 -0.079 0.000 1.419 129 N HN 0.718 nan 8.380 nan 0.000 0.517 130 I N 2.622 122.540 120.570 -1.087 0.000 2.361 130 I HA -0.127 4.040 4.170 -0.004 0.000 0.251 130 I C 0.755 176.631 176.117 -0.403 0.000 1.133 130 I CA 1.130 61.886 61.300 -0.907 0.000 1.413 130 I CB 0.234 37.504 38.000 -1.217 0.000 1.073 130 I HN 0.553 nan 8.210 nan 0.000 0.424 131 W N 0.634 121.898 121.300 -0.059 0.000 2.392 131 W HA -0.107 4.551 4.660 -0.004 0.000 0.279 131 W C 2.635 179.292 176.519 0.229 0.000 1.225 131 W CA 0.731 58.211 57.345 0.224 0.000 1.233 131 W CB -0.517 29.003 29.460 0.101 0.000 1.122 131 W HN 0.051 nan 8.180 nan 0.000 0.561 132 R N 0.126 120.811 120.500 0.309 0.000 2.087 132 R HA -0.056 4.282 4.340 -0.004 0.000 0.216 132 R C 1.381 177.827 176.300 0.245 0.000 1.114 132 R CA 1.458 57.707 56.100 0.248 0.000 1.002 132 R CB -0.223 30.176 30.300 0.165 0.000 0.903 132 R HN -0.024 nan 8.270 nan 0.000 0.445 133 D N -0.500 120.020 120.400 0.199 0.000 2.301 133 D HA 0.136 4.774 4.640 -0.004 0.000 0.206 133 D C 0.923 177.420 176.300 0.328 0.000 0.979 133 D CA 1.072 55.227 54.000 0.259 0.000 0.874 133 D CB 0.418 41.416 40.800 0.331 0.000 0.968 133 D HN 0.437 nan 8.370 nan 0.000 0.510 134 G N 0.131 109.136 108.800 0.342 0.000 2.645 134 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.246 134 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.246 134 G C -0.289 174.819 174.900 0.348 0.000 1.322 134 G CA -0.055 45.296 45.100 0.419 0.000 0.898 134 G HN 0.390 nan 8.290 nan 0.000 0.573 135 C N 0.167 119.606 119.300 0.231 0.000 2.441 135 C HA 0.567 5.025 4.460 -0.004 0.000 0.318 135 C C 0.389 175.265 174.990 -0.189 0.000 1.222 135 C CA -0.660 58.321 59.018 -0.062 0.000 1.474 135 C CB 1.060 28.692 27.740 -0.180 0.000 2.125 135 C HN 0.731 nan 8.230 nan 0.000 0.479 136 E N 1.946 121.925 120.200 -0.368 0.000 2.606 136 E HA -0.062 4.285 4.350 -0.004 0.000 0.248 136 E C 0.429 176.872 176.600 -0.262 0.000 1.005 136 E CA 0.751 57.003 56.400 -0.247 0.000 0.946 136 E CB -0.107 29.494 29.700 -0.165 0.000 0.928 136 E HN 0.786 nan 8.360 nan 0.000 0.494 137 N N 1.167 119.798 118.700 -0.114 0.000 2.714 137 N HA -0.232 4.506 4.740 -0.004 0.000 0.250 137 N C 0.112 175.584 175.510 -0.063 0.000 1.117 137 N CA 0.337 53.342 53.050 -0.075 0.000 0.719 137 N CB -0.597 37.848 38.487 -0.070 0.000 1.081 137 N HN 0.604 nan 8.380 nan 0.000 0.557 138 G N -0.269 108.502 108.800 -0.049 0.000 3.247 138 G HA2 0.485 4.442 3.960 -0.004 0.000 0.199 138 G HA3 0.485 4.442 3.960 -0.004 0.000 0.199 138 G C -1.069 173.894 174.900 0.105 0.000 1.172 138 G CA -0.528 44.590 45.100 0.030 0.000 0.844 138 G HN 0.117 nan 8.290 nan 0.000 0.619 139 E N 0.357 120.705 120.200 0.248 0.000 2.277 139 E HA 0.417 4.765 4.350 -0.004 0.000 0.274 139 E C 0.165 176.998 176.600 0.388 0.000 1.022 139 E CA -0.323 56.199 56.400 0.203 0.000 0.853 139 E CB 1.439 31.089 29.700 -0.083 0.000 1.086 139 E HN 0.549 nan 8.360 nan 0.000 0.397 140 T N -0.989 113.682 114.554 0.194 0.000 2.849 140 T HA 0.015 4.363 4.350 -0.004 0.000 0.284 140 T C 1.252 176.082 174.700 0.217 0.000 1.004 140 T CA -0.353 61.892 62.100 0.243 0.000 1.021 140 T CB 1.494 70.435 68.868 0.121 0.000 1.013 140 T HN 0.457 nan 8.240 nan 0.000 0.527 141 T N 0.308 115.076 114.554 0.355 0.000 2.788 141 T HA -0.156 4.191 4.350 -0.004 0.000 0.268 141 T C 1.901 176.700 174.700 0.165 0.000 1.044 141 T CA 1.847 64.159 62.100 0.354 0.000 1.139 141 T CB -0.546 68.648 68.868 0.544 0.000 0.867 141 T HN 0.716 nan 8.240 nan 0.000 0.454 142 Q N 0.215 120.037 119.800 0.038 0.000 2.167 142 Q HA -0.109 4.229 4.340 -0.004 0.000 0.202 142 Q C 2.398 178.421 176.000 0.040 0.000 0.970 142 Q CA 1.165 56.959 55.803 -0.015 0.000 0.855 142 Q CB -0.283 28.358 28.738 -0.163 0.000 0.911 142 Q HN 0.642 nan 8.270 nan 0.000 0.438 143 Q N 0.566 120.326 119.800 -0.068 0.000 2.123 143 Q HA -0.018 4.320 4.340 -0.004 0.000 0.199 143 Q C 2.077 177.928 176.000 -0.249 0.000 0.966 143 Q CA 0.842 56.557 55.803 -0.147 0.000 0.845 143 Q CB 0.069 28.727 28.738 -0.132 0.000 0.907 143 Q HN 0.385 nan 8.270 nan 0.000 0.439 144 I N -0.109 120.208 120.570 -0.422 0.000 2.584 144 I HA -0.074 4.094 4.170 -0.004 0.000 0.255 144 I C 1.902 177.670 176.117 -0.582 0.000 1.145 144 I CA 0.694 61.611 61.300 -0.639 0.000 1.462 144 I CB -0.203 37.096 38.000 -1.169 0.000 1.102 144 I HN 0.204 nan 8.210 nan 0.000 0.433 145 G N 1.619 110.224 108.800 -0.326 0.000 2.514 145 G HA2 -0.346 3.611 3.960 -0.004 0.000 0.217 145 G HA3 -0.346 3.611 3.960 -0.004 0.000 0.217 145 G C 1.542 176.541 174.900 0.165 0.000 1.198 145 G CA 1.211 46.384 45.100 0.122 0.000 0.780 145 G HN 0.424 nan 8.290 nan 0.000 0.565 146 L N 1.728 123.023 121.223 0.120 0.000 1.963 146 L HA -0.210 4.128 4.340 -0.004 0.000 0.220 146 L C 3.112 179.911 176.870 -0.118 0.000 1.076 146 L CA 3.147 57.878 54.840 -0.182 0.000 0.772 146 L CB -0.738 41.017 42.059 -0.506 0.000 0.892 146 L HN 0.469 nan 8.230 nan 0.000 0.435 147 R N -0.331 120.089 120.500 -0.134 0.000 2.105 147 R HA -0.169 4.169 4.340 -0.004 0.000 0.239 147 R C 2.248 178.526 176.300 -0.037 0.000 1.135 147 R CA 2.068 58.121 56.100 -0.077 0.000 0.967 147 R CB -1.209 29.043 30.300 -0.080 0.000 0.861 147 R HN 0.497 nan 8.270 nan 0.000 0.442 148 L N 1.363 122.548 121.223 -0.064 0.000 2.083 148 L HA -0.113 4.225 4.340 -0.004 0.000 0.209 148 L C 2.523 179.360 176.870 -0.055 0.000 1.083 148 L CA 1.397 56.232 54.840 -0.008 0.000 0.752 148 L CB -0.336 41.710 42.059 -0.021 0.000 0.899 148 L HN 0.265 nan 8.230 nan 0.000 0.433 149 S N -0.400 115.284 115.700 -0.025 0.000 2.368 149 S HA -0.170 4.297 4.470 -0.004 0.000 0.225 149 S C 2.019 176.579 174.600 -0.067 0.000 1.030 149 S CA 1.105 59.286 58.200 -0.032 0.000 0.999 149 S CB -0.238 63.020 63.200 0.097 0.000 0.844 149 S HN 0.354 nan 8.310 nan 0.000 0.459 150 R N 1.128 121.603 120.500 -0.042 0.000 2.091 150 R HA -0.061 4.277 4.340 -0.004 0.000 0.238 150 R C 2.555 178.824 176.300 -0.051 0.000 1.136 150 R CA 1.353 57.428 56.100 -0.041 0.000 0.959 150 R CB -0.490 29.837 30.300 0.046 0.000 0.856 150 R HN 0.429 nan 8.270 nan 0.000 0.437 151 A N 0.899 123.701 122.820 -0.030 0.000 1.930 151 A HA -0.103 4.214 4.320 -0.004 0.000 0.217 151 A C 2.101 179.619 177.584 -0.110 0.000 1.175 151 A CA 1.081 53.077 52.037 -0.068 0.000 0.627 151 A CB -0.372 18.657 19.000 0.049 0.000 0.815 151 A HN 0.181 nan 8.150 nan 0.000 0.443 152 I N -0.344 120.149 120.570 -0.128 0.000 2.252 152 I HA -0.232 3.936 4.170 -0.004 0.000 0.245 152 I C 2.980 178.990 176.117 -0.179 0.000 1.102 152 I CA 0.973 62.168 61.300 -0.174 0.000 1.385 152 I CB -0.487 37.298 38.000 -0.360 0.000 1.064 152 I HN 0.351 nan 8.210 nan 0.000 0.414 153 A N 1.312 124.023 122.820 -0.181 0.000 1.883 153 A HA -0.217 4.101 4.320 -0.004 0.000 0.217 153 A C 2.406 179.888 177.584 -0.171 0.000 1.186 153 A CA 1.581 53.514 52.037 -0.174 0.000 0.624 153 A CB -0.619 18.281 19.000 -0.166 0.000 0.822 153 A HN 0.334 nan 8.150 nan 0.000 0.444 154 R N -0.607 119.783 120.500 -0.184 0.000 2.096 154 R HA -0.036 4.302 4.340 -0.004 0.000 0.235 154 R C 1.969 178.129 176.300 -0.233 0.000 1.127 154 R CA 1.536 57.519 56.100 -0.196 0.000 0.968 154 R CB -0.472 29.703 30.300 -0.208 0.000 0.861 154 R HN 0.575 nan 8.270 nan 0.000 0.440 155 I N 0.661 121.078 120.570 -0.255 0.000 2.286 155 I HA -0.242 3.926 4.170 -0.004 0.000 0.245 155 I C 2.302 178.278 176.117 -0.235 0.000 1.104 155 I CA 1.325 62.470 61.300 -0.258 0.000 1.397 155 I CB -0.205 37.712 38.000 -0.139 0.000 1.072 155 I HN 0.224 nan 8.210 nan 0.000 0.417 156 Q N 0.271 120.005 119.800 -0.110 0.000 2.172 156 Q HA -0.199 4.139 4.340 -0.004 0.000 0.200 156 Q C 1.896 177.887 176.000 -0.015 0.000 0.964 156 Q CA 1.358 57.173 55.803 0.020 0.000 0.855 156 Q CB -0.137 28.580 28.738 -0.034 0.000 0.918 156 Q HN 0.412 nan 8.270 nan 0.000 0.444 157 N N 0.894 119.539 118.700 -0.092 0.000 2.018 157 N HA -0.190 4.548 4.740 -0.004 0.000 0.196 157 N C 1.569 177.004 175.510 -0.126 0.000 1.043 157 N CA 1.411 54.402 53.050 -0.099 0.000 0.856 157 N CB -0.270 38.150 38.487 -0.112 0.000 1.042 157 N HN 0.139 nan 8.380 nan 0.000 0.423 158 L N -0.477 120.628 121.223 -0.196 0.000 2.013 158 L HA -0.249 4.089 4.340 -0.004 0.000 0.212 158 L C 2.291 178.934 176.870 -0.379 0.000 1.073 158 L CA 1.587 56.201 54.840 -0.378 0.000 0.753 158 L CB -0.781 41.048 42.059 -0.383 0.000 0.890 158 L HN 0.455 nan 8.230 nan 0.000 0.432 159 H N -0.882 118.106 119.070 -0.136 0.000 2.289 159 H HA -0.252 4.317 4.556 0.021 0.000 0.296 159 H C 2.575 177.861 175.328 -0.069 0.000 1.091 159 H CA 1.606 57.656 56.048 0.002 0.000 1.274 159 H CB 0.053 29.903 29.762 0.147 0.000 1.364 159 H HN 0.211 nan 8.280 nan 0.000 0.490 160 R N 1.308 121.824 120.500 0.026 0.000 2.073 160 R HA -0.136 4.202 4.340 -0.004 0.000 0.234 160 R C 2.139 178.426 176.300 -0.021 0.000 1.134 160 R CA 1.594 57.673 56.100 -0.036 0.000 0.952 160 R CB 0.059 30.327 30.300 -0.053 0.000 0.850 160 R HN 0.266 nan 8.270 nan 0.000 0.433 161 K N -0.929 119.439 120.400 -0.053 0.000 2.002 161 K HA -0.181 4.136 4.320 -0.004 0.000 0.209 161 K C 2.043 178.692 176.600 0.081 0.000 1.048 161 K CA 2.080 58.356 56.287 -0.018 0.000 0.930 161 K CB -0.315 32.149 32.500 -0.059 0.000 0.714 161 K HN 0.489 nan 8.250 nan 0.000 0.438 162 H N 0.155 119.282 119.070 0.096 0.000 2.321 162 H HA -0.158 4.389 4.556 -0.014 0.000 0.300 162 H C 2.492 177.857 175.328 0.062 0.000 1.087 162 H CA 1.358 57.465 56.048 0.098 0.000 1.319 162 H CB 0.083 29.934 29.762 0.147 0.000 1.379 162 H HN 0.289 nan 8.280 nan 0.000 0.501 163 Q N 1.101 120.998 119.800 0.162 0.000 2.030 163 Q HA -0.202 4.136 4.340 -0.004 0.000 0.204 163 Q C 2.579 178.612 176.000 0.055 0.000 0.986 163 Q CA 2.120 57.969 55.803 0.077 0.000 0.843 163 Q CB -0.107 28.641 28.738 0.016 0.000 0.904 163 Q HN 0.457 nan 8.270 nan 0.000 0.420 164 S N -0.072 115.654 115.700 0.044 0.000 2.419 164 S HA -0.181 4.287 4.470 -0.004 0.000 0.235 164 S C 1.219 175.846 174.600 0.046 0.000 1.019 164 S CA 1.502 59.722 58.200 0.032 0.000 0.982 164 S CB -0.302 62.910 63.200 0.021 0.000 0.789 164 S HN 0.517 nan 8.310 nan 0.000 0.490 165 E N 0.705 120.949 120.200 0.073 0.000 2.494 165 E HA 0.310 4.658 4.350 -0.004 0.000 0.193 165 E C 1.246 177.879 176.600 0.055 0.000 1.074 165 E CA 0.209 56.651 56.400 0.070 0.000 0.867 165 E CB -0.373 29.385 29.700 0.097 0.000 0.924 165 E HN 0.714 nan 8.360 nan 0.000 0.502 166 G N 1.796 110.627 108.800 0.050 0.000 2.143 166 G HA2 -0.342 3.616 3.960 -0.004 0.000 0.249 166 G HA3 -0.342 3.616 3.960 -0.004 0.000 0.249 166 G C 0.153 175.075 174.900 0.036 0.000 0.981 166 G CA -0.026 45.094 45.100 0.034 0.000 0.665 166 G HN 0.186 nan 8.290 nan 0.000 0.528 167 R N 0.377 120.910 120.500 0.055 0.000 2.404 167 R HA 0.681 5.019 4.340 -0.004 0.000 0.291 167 R C 0.875 177.210 176.300 0.059 0.000 1.025 167 R CA 0.129 56.255 56.100 0.043 0.000 0.991 167 R CB 1.063 31.378 30.300 0.025 0.000 1.053 167 R HN 0.483 nan 8.270 nan 0.000 0.479 168 A N 1.285 124.128 122.820 0.038 0.000 2.366 168 A HA 0.289 4.607 4.320 -0.004 0.000 0.249 168 A C -0.207 177.421 177.584 0.072 0.000 1.084 168 A CA 0.099 52.164 52.037 0.047 0.000 0.794 168 A CB 0.810 19.828 19.000 0.029 0.000 1.034 168 A HN 0.501 nan 8.150 nan 0.000 0.491 169 S N 0.742 116.501 115.700 0.099 0.000 2.673 169 S HA 0.380 4.848 4.470 -0.004 0.000 0.256 169 S C -1.832 172.885 174.600 0.195 0.000 1.141 169 S CA -0.728 57.592 58.200 0.200 0.000 1.109 169 S CB 0.300 63.770 63.200 0.450 0.000 1.101 169 S HN 0.639 nan 8.310 nan 0.000 0.471 170 D N 4.360 124.871 120.400 0.185 0.000 2.329 170 D HA 0.498 5.136 4.640 -0.004 0.000 0.232 170 D C 0.191 176.657 176.300 0.277 0.000 1.088 170 D CA -0.053 54.057 54.000 0.184 0.000 0.835 170 D CB 1.086 41.928 40.800 0.070 0.000 1.078 170 D HN 0.489 nan 8.370 nan 0.000 0.495 174 F N 3.723 123.635 119.950 -0.064 0.000 2.402 174 F HA 0.912 5.437 4.527 -0.004 0.000 0.355 174 F C 0.589 176.311 175.800 -0.130 0.000 1.123 174 F CA 0.382 58.331 58.000 -0.085 0.000 1.021 174 F CB 1.841 40.818 39.000 -0.038 0.000 1.160 174 F HN 0.768 nan 8.300 nan 0.000 0.451 175 A N 2.601 125.366 122.820 -0.091 0.000 4.258 175 A HA 0.656 4.974 4.320 -0.004 0.000 0.158 175 A C -0.899 176.460 177.584 -0.374 0.000 0.780 175 A CA -0.448 51.425 52.037 -0.274 0.000 1.200 175 A CB 1.114 20.063 19.000 -0.085 0.000 2.104 175 A HN 0.608 nan 8.150 nan 0.000 0.922 176 H N -1.569 117.615 119.070 0.191 0.000 2.812 176 H HA 0.481 5.035 4.556 -0.003 0.000 0.355 176 H C 1.306 176.749 175.328 0.192 0.000 1.207 176 H CA -0.135 56.075 56.048 0.270 0.000 1.217 176 H CB 1.286 31.230 29.762 0.303 0.000 1.874 176 H HN 0.766 nan 8.280 nan 0.000 0.581 177 G N -0.299 108.698 108.800 0.329 0.000 2.453 177 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.215 177 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.215 177 G C 1.141 176.198 174.900 0.261 0.000 1.201 177 G CA 0.859 46.067 45.100 0.180 0.000 0.784 177 G HN 0.643 nan 8.290 nan 0.000 0.545 178 H N 0.411 119.705 119.070 0.373 0.000 2.326 178 H HA 0.145 4.698 4.556 -0.004 0.000 0.301 178 H C 2.946 178.602 175.328 0.546 0.000 1.081 178 H CA 1.179 57.495 56.048 0.447 0.000 1.334 178 H CB 0.034 30.063 29.762 0.445 0.000 1.385 178 H HN 0.394 nan 8.280 nan 0.000 0.504 179 A N 0.618 123.780 122.820 0.570 0.000 1.908 179 A HA -0.166 4.152 4.320 -0.004 0.000 0.218 179 A C 2.300 180.153 177.584 0.449 0.000 1.181 179 A CA 1.466 53.766 52.037 0.437 0.000 0.627 179 A CB -0.734 18.464 19.000 0.329 0.000 0.818 179 A HN 0.335 nan 8.150 nan 0.000 0.445 180 L N -1.548 119.873 121.223 0.331 0.000 2.095 180 L HA -0.109 4.229 4.340 -0.004 0.000 0.204 180 L C 2.856 179.886 176.870 0.266 0.000 1.080 180 L CA 1.082 56.037 54.840 0.191 0.000 0.759 180 L CB -0.444 41.604 42.059 -0.018 0.000 0.914 180 L HN 0.337 nan 8.230 nan 0.000 0.439 181 R N -1.051 119.654 120.500 0.342 0.000 2.091 181 R HA -0.234 4.104 4.340 -0.004 0.000 0.238 181 R C 2.298 178.943 176.300 0.576 0.000 1.136 181 R CA 1.747 58.081 56.100 0.389 0.000 0.959 181 R CB -0.518 30.143 30.300 0.602 0.000 0.856 181 R HN 0.226 nan 8.270 nan 0.000 0.437 182 Y N 0.280 120.943 120.300 0.604 0.000 2.181 182 Y HA -0.241 4.306 4.550 -0.005 0.000 0.288 182 Y C 1.987 178.150 175.900 0.439 0.000 1.146 182 Y CA 1.224 59.678 58.100 0.590 0.000 1.164 182 Y CB -0.447 38.350 38.460 0.562 0.000 0.982 182 Y HN -0.037 nan 8.280 nan 0.000 0.515 183 F N -0.047 120.187 119.950 0.473 0.000 2.102 183 F HA -0.195 4.327 4.527 -0.008 0.000 0.298 183 F C 2.384 178.366 175.800 0.305 0.000 1.105 183 F CA 1.856 60.050 58.000 0.323 0.000 1.239 183 F CB -0.702 38.405 39.000 0.178 0.000 0.991 183 F HN 0.032 nan 8.300 nan 0.000 0.474 184 A N -0.062 123.027 122.820 0.449 0.000 1.969 184 A HA -0.002 4.316 4.320 -0.004 0.000 0.218 184 A C 2.327 180.184 177.584 0.455 0.000 1.169 184 A CA 1.458 53.603 52.037 0.181 0.000 0.635 184 A CB -1.420 17.309 19.000 -0.452 0.000 0.810 184 A HN 0.474 nan 8.150 nan 0.000 0.445 185 A N 0.796 123.987 122.820 0.618 0.000 1.877 185 A HA -0.085 4.233 4.320 -0.004 0.000 0.216 185 A C 2.128 179.988 177.584 0.460 0.000 1.186 185 A CA 1.563 54.025 52.037 0.709 0.000 0.620 185 A CB -0.720 18.523 19.000 0.405 0.000 0.822 185 A HN 0.902 nan 8.150 nan 0.000 0.443 186 I N -4.973 115.796 120.570 0.332 0.000 2.500 186 I HA -0.102 4.066 4.170 -0.004 0.000 0.252 186 I C 2.361 178.578 176.117 0.168 0.000 1.142 186 I CA 0.571 61.977 61.300 0.177 0.000 1.451 186 I CB -0.564 37.520 38.000 0.140 0.000 1.093 186 I HN 0.566 nan 8.210 nan 0.000 0.430 187 W N 4.130 125.472 121.300 0.069 0.000 2.290 187 W HA -0.308 4.340 4.660 -0.020 0.000 0.328 187 W C 1.967 178.595 176.519 0.182 0.000 1.272 187 W CA 2.583 59.952 57.345 0.040 0.000 1.262 187 W CB -0.468 29.008 29.460 0.028 0.000 1.151 187 W HN 0.458 nan 8.180 nan 0.000 0.473 188 F N -0.174 119.925 119.950 0.248 0.000 2.641 188 F HA 0.568 5.092 4.527 -0.005 0.000 0.302 188 F C 1.153 176.983 175.800 0.050 0.000 1.098 188 F CA -0.460 57.631 58.000 0.151 0.000 1.318 188 F CB -0.615 38.523 39.000 0.231 0.000 1.035 188 F HN 0.059 nan 8.300 nan 0.000 0.551 189 G N 0.674 109.431 108.800 -0.071 0.000 2.205 189 G HA2 -0.174 3.784 3.960 -0.004 0.000 0.180 189 G HA3 -0.174 3.784 3.960 -0.004 0.000 0.180 189 G C 0.017 174.768 174.900 -0.248 0.000 1.004 189 G CA -0.122 44.867 45.100 -0.185 0.000 0.670 189 G HN 0.387 nan 8.290 nan 0.000 0.496 190 L N 0.711 121.761 121.223 -0.288 0.000 2.479 190 L HA 0.457 4.794 4.340 -0.004 0.000 0.270 190 L C 1.734 178.496 176.870 -0.180 0.000 1.236 190 L CA 1.259 55.947 54.840 -0.254 0.000 0.823 190 L CB 0.169 42.089 42.059 -0.231 0.000 1.098 190 L HN 1.246 nan 8.230 nan 0.000 0.500 191 G N 0.460 109.145 108.800 -0.193 0.000 2.645 191 G HA2 -0.146 3.812 3.960 -0.004 0.000 0.239 191 G HA3 -0.146 3.812 3.960 -0.004 0.000 0.239 191 G C -0.715 174.043 174.900 -0.235 0.000 1.331 191 G CA -0.271 44.708 45.100 -0.201 0.000 0.890 191 G HN 1.111 nan 8.290 nan 0.000 0.572 192 V N -2.649 117.052 119.914 -0.355 0.000 2.680 192 V HA 0.836 4.954 4.120 -0.004 0.000 0.309 192 V C 0.021 175.884 176.094 -0.386 0.000 1.052 192 V CA -0.464 61.620 62.300 -0.359 0.000 0.908 192 V CB 1.851 33.477 31.823 -0.328 0.000 1.001 192 V HN 1.202 nan 8.190 nan 0.000 0.431 193 Q N 3.323 122.972 119.800 -0.251 0.000 2.304 193 Q HA 0.430 4.767 4.340 -0.004 0.000 0.260 193 Q C -0.515 175.354 176.000 -0.217 0.000 0.965 193 Q CA 0.650 56.321 55.803 -0.220 0.000 0.898 193 Q CB 0.912 29.567 28.738 -0.139 0.000 1.196 193 Q HN 0.908 nan 8.270 nan 0.000 0.402 194 K N 2.917 123.141 120.400 -0.293 0.000 2.468 194 K HA 0.376 4.693 4.320 -0.004 0.000 0.252 194 K C -1.005 175.539 176.600 -0.094 0.000 0.932 194 K CA -0.705 55.458 56.287 -0.207 0.000 0.794 194 K CB 1.123 33.468 32.500 -0.258 0.000 1.241 194 K HN 0.471 nan 8.250 nan 0.000 0.428 195 K N 1.557 121.976 120.400 0.033 0.000 2.258 195 K HA 0.178 4.495 4.320 -0.004 0.000 0.264 195 K C -0.683 176.047 176.600 0.216 0.000 1.007 195 K CA -0.422 55.928 56.287 0.105 0.000 0.941 195 K CB 0.685 33.222 32.500 0.061 0.000 0.966 195 K HN 0.507 nan 8.250 nan 0.000 0.480 196 C N 3.132 122.552 119.300 0.200 0.000 2.416 196 C HA 0.137 4.595 4.460 -0.004 0.000 0.355 196 C C 1.245 176.288 174.990 0.087 0.000 1.211 196 C CA -0.282 58.830 59.018 0.156 0.000 1.699 196 C CB -0.812 26.980 27.740 0.087 0.000 2.310 196 C HN 0.898 nan 8.230 nan 0.000 0.539 197 E N 0.664 120.914 120.200 0.083 0.000 2.520 197 E HA 0.051 4.399 4.350 -0.004 0.000 0.201 197 E C 1.376 177.996 176.600 0.033 0.000 0.894 197 E CA 0.396 56.828 56.400 0.055 0.000 1.161 197 E CB 0.011 29.748 29.700 0.061 0.000 1.137 197 E HN 0.778 nan 8.360 nan 0.000 0.510 198 T N -0.265 114.307 114.554 0.029 0.000 2.701 198 T HA 0.022 4.370 4.350 -0.004 0.000 0.303 198 T C 1.642 176.340 174.700 -0.004 0.000 1.030 198 T CA -0.366 61.740 62.100 0.011 0.000 1.010 198 T CB 0.399 69.271 68.868 0.007 0.000 1.007 198 T HN -0.034 nan 8.240 nan 0.000 0.532 199 I N 0.576 121.141 120.570 -0.008 0.000 2.226 199 I HA -0.094 4.073 4.170 -0.004 0.000 0.245 199 I C 2.382 178.484 176.117 -0.026 0.000 1.100 199 I CA 1.404 62.696 61.300 -0.013 0.000 1.374 199 I CB -1.880 36.113 38.000 -0.012 0.000 1.057 199 I HN 0.677 nan 8.210 nan 0.000 0.413 200 E N 1.474 121.652 120.200 -0.037 0.000 2.110 200 E HA -0.183 4.165 4.350 -0.004 0.000 0.193 200 E C 1.974 178.522 176.600 -0.086 0.000 0.988 200 E CA 0.938 57.302 56.400 -0.059 0.000 0.804 200 E CB -0.369 29.290 29.700 -0.067 0.000 0.745 200 E HN 0.538 nan 8.360 nan 0.000 0.458 201 E N -0.184 119.959 120.200 -0.095 0.000 2.472 201 E HA -0.059 4.289 4.350 -0.004 0.000 0.200 201 E C 1.331 177.880 176.600 -0.084 0.000 1.046 201 E CA 0.576 56.886 56.400 -0.149 0.000 0.871 201 E CB 0.088 29.727 29.700 -0.103 0.000 0.806 201 E HN 0.377 nan 8.360 nan 0.000 0.533 202 I N -0.021 120.529 120.570 -0.034 0.000 4.124 202 I HA -0.023 4.144 4.170 -0.004 0.000 0.311 202 I C 0.970 177.107 176.117 0.033 0.000 1.259 202 I CA -0.181 61.122 61.300 0.005 0.000 1.315 202 I CB 0.327 38.334 38.000 0.011 0.000 1.223 202 I HN 0.015 nan 8.210 nan 0.000 0.441 203 Q N 1.705 121.511 119.800 0.011 0.000 2.368 203 Q HA 0.161 4.498 4.340 -0.004 0.000 0.237 203 Q C -0.140 175.868 176.000 0.013 0.000 0.987 203 Q CA -0.424 55.383 55.803 0.007 0.000 0.896 203 Q CB 0.668 29.391 28.738 -0.024 0.000 1.241 203 Q HN 0.043 nan 8.270 nan 0.000 0.485 204 N N 1.291 119.952 118.700 -0.065 0.000 2.439 204 N HA 0.037 4.775 4.740 -0.004 0.000 0.243 204 N C 0.328 175.704 175.510 -0.224 0.000 1.088 204 N CA -0.323 52.568 53.050 -0.266 0.000 0.940 204 N CB 1.285 39.461 38.487 -0.518 0.000 1.180 204 N HN 0.623 nan 8.380 nan 0.000 0.505 205 V N 0.788 120.606 119.914 -0.159 0.000 3.510 205 V HA 0.136 4.254 4.120 -0.004 0.000 0.270 205 V C 0.356 176.365 176.094 -0.142 0.000 1.201 205 V CA 0.103 62.334 62.300 -0.115 0.000 1.166 205 V CB -1.497 30.288 31.823 -0.064 0.000 0.825 205 V HN 0.729 nan 8.190 nan 0.000 0.484 206 K N 1.339 121.598 120.400 -0.235 0.000 4.387 206 K HA -0.169 4.149 4.320 -0.004 0.000 0.290 206 K C 1.017 177.515 176.600 -0.170 0.000 0.936 206 K CA 0.662 56.788 56.287 -0.269 0.000 0.890 206 K CB -1.476 30.896 32.500 -0.213 0.000 1.617 206 K HN 0.921 nan 8.250 nan 0.000 0.437 207 S N -0.139 115.495 115.700 -0.109 0.000 2.503 207 S HA 0.056 4.524 4.470 -0.004 0.000 0.215 207 S C 0.333 175.032 174.600 0.164 0.000 1.003 207 S CA 0.386 58.618 58.200 0.053 0.000 0.910 207 S CB -0.116 63.167 63.200 0.137 0.000 0.790 207 S HN 0.536 nan 8.310 nan 0.000 0.514 208 Y N -0.375 119.956 120.300 0.051 0.000 2.644 208 Y HA 0.775 5.324 4.550 -0.001 0.000 0.338 208 Y C -1.515 174.421 175.900 0.060 0.000 1.119 208 Y CA -1.609 56.541 58.100 0.084 0.000 1.060 208 Y CB 0.763 39.316 38.460 0.155 0.000 1.294 208 Y HN -0.001 nan 8.280 nan 0.000 0.472 209 D N 1.155 121.650 120.400 0.158 0.000 2.404 209 D HA 0.253 4.891 4.640 -0.004 0.000 0.267 209 D C -1.960 174.460 176.300 0.200 0.000 1.194 209 D CA -0.038 53.992 54.000 0.050 0.000 0.910 209 D CB 0.439 41.250 40.800 0.020 0.000 1.090 209 D HN 0.675 nan 8.370 nan 0.000 0.511 210 D N 2.881 123.476 120.400 0.324 0.000 2.452 210 D HA 0.095 4.733 4.640 -0.004 0.000 0.226 210 D C 0.065 176.552 176.300 0.312 0.000 1.366 210 D CA -0.359 53.825 54.000 0.308 0.000 0.986 210 D CB 1.429 42.427 40.800 0.329 0.000 1.420 210 D HN 0.120 nan 8.370 nan 0.000 0.583 211 D N 1.053 121.567 120.400 0.190 0.000 2.265 211 D HA -0.129 4.509 4.640 -0.004 0.000 0.208 211 D C 1.908 178.320 176.300 0.188 0.000 0.977 211 D CA 1.464 55.561 54.000 0.162 0.000 0.871 211 D CB 0.189 41.051 40.800 0.104 0.000 0.925 211 D HN 0.575 nan 8.370 nan 0.000 0.485 212 T N -2.344 112.340 114.554 0.216 0.000 3.113 212 T HA 0.049 4.396 4.350 -0.004 0.000 0.256 212 T C 0.869 175.721 174.700 0.254 0.000 1.131 212 T CA -0.080 62.165 62.100 0.241 0.000 1.074 212 T CB 0.012 69.049 68.868 0.281 0.000 0.944 212 T HN -0.171 nan 8.240 nan 0.000 0.516 213 V N 3.602 123.669 119.914 0.254 0.000 2.304 213 V HA 0.356 4.474 4.120 -0.004 0.000 0.269 213 V C -2.391 173.844 176.094 0.235 0.000 1.036 213 V CA -2.364 60.029 62.300 0.156 0.000 0.840 213 V CB 0.520 32.375 31.823 0.053 0.000 1.036 213 V HN 0.206 nan 8.190 nan 0.000 0.466 214 P HA -0.032 nan 4.420 nan 0.000 0.264 214 P C -0.698 176.740 177.300 0.229 0.000 1.183 214 P CA 0.150 63.344 63.100 0.156 0.000 0.763 214 P CB 0.170 31.908 31.700 0.064 0.000 0.807 215 Y N 4.044 124.427 120.300 0.138 0.000 2.319 215 Y HA 0.290 4.839 4.550 -0.002 0.000 0.328 215 Y C -0.358 175.576 175.900 0.057 0.000 1.133 215 Y CA -0.418 57.761 58.100 0.131 0.000 1.265 215 Y CB 0.683 39.202 38.460 0.098 0.000 1.218 215 Y HN 0.070 nan 8.280 nan 0.000 0.508 216 V N 7.566 127.090 119.914 -0.650 0.000 2.328 216 V HA 0.232 4.350 4.120 -0.004 0.000 0.278 216 V C -0.180 175.410 176.094 -0.840 0.000 1.021 216 V CA -1.244 60.725 62.300 -0.552 0.000 0.838 216 V CB 0.965 32.596 31.823 -0.320 0.000 0.999 216 V HN 0.632 nan 8.190 nan 0.000 0.447 217 K N 5.465 125.557 120.400 -0.513 0.000 2.315 217 K HA 0.372 4.690 4.320 -0.004 0.000 0.291 217 K C -0.503 175.997 176.600 -0.166 0.000 1.074 217 K CA -0.225 55.894 56.287 -0.280 0.000 0.936 217 K CB 0.275 32.737 32.500 -0.063 0.000 1.049 217 K HN 0.574 nan 8.250 nan 0.000 0.471 218 L N 3.969 125.108 121.223 -0.140 0.000 2.380 218 L HA 0.076 4.414 4.340 -0.004 0.000 0.273 218 L C 1.609 178.470 176.870 -0.016 0.000 1.138 218 L CA -0.246 54.551 54.840 -0.071 0.000 0.832 218 L CB 0.776 42.811 42.059 -0.040 0.000 1.124 218 L HN 0.643 nan 8.230 nan 0.000 0.454 219 E N 1.440 121.637 120.200 -0.006 0.000 2.051 219 E HA -0.040 4.308 4.350 -0.004 0.000 0.189 219 E C 0.444 177.077 176.600 0.055 0.000 0.979 219 E CA 1.087 57.496 56.400 0.016 0.000 0.803 219 E CB 0.262 29.963 29.700 0.002 0.000 0.761 219 E HN 0.776 nan 8.360 nan 0.000 0.451 220 S N -0.778 114.964 115.700 0.070 0.000 2.720 220 S HA 0.567 5.035 4.470 -0.004 0.000 0.287 220 S C -0.980 173.738 174.600 0.197 0.000 1.168 220 S CA -1.013 57.266 58.200 0.131 0.000 0.832 220 S CB 1.535 64.759 63.200 0.040 0.000 1.166 220 S HN 0.279 nan 8.310 nan 0.000 0.493 221 Y N -0.993 119.309 120.300 0.003 0.000 2.689 221 Y HA 0.832 5.379 4.550 -0.005 0.000 0.333 221 Y C -0.943 174.976 175.900 0.031 0.000 1.190 221 Y CA -1.323 56.780 58.100 0.006 0.000 1.063 221 Y CB 0.868 39.340 38.460 0.020 0.000 1.294 221 Y HN 0.880 nan 8.280 nan 0.000 0.466 222 R N 0.795 121.304 120.500 0.015 0.000 2.589 222 R HA 0.571 4.909 4.340 -0.004 0.000 0.293 222 R C -1.559 174.814 176.300 0.122 0.000 0.963 222 R CA -0.797 55.251 56.100 -0.087 0.000 0.905 222 R CB 1.261 31.532 30.300 -0.048 0.000 1.144 222 R HN 1.033 nan 8.270 nan 0.000 0.459 223 H N 0.812 119.885 119.070 0.005 0.000 2.980 223 H HA 0.459 5.013 4.556 -0.004 0.000 0.367 223 H C -1.106 174.289 175.328 0.112 0.000 1.206 223 H CA -0.992 55.188 56.048 0.221 0.000 1.126 223 H CB 0.944 30.845 29.762 0.233 0.000 1.838 223 H HN 0.260 nan 8.280 nan 0.000 0.552 224 L N 1.372 122.699 121.223 0.172 0.000 2.454 224 L HA 0.351 4.688 4.340 -0.004 0.000 0.256 224 L C 0.837 177.820 176.870 0.188 0.000 1.136 224 L CA -0.702 54.136 54.840 -0.004 0.000 0.804 224 L CB 1.542 43.503 42.059 -0.163 0.000 1.181 224 L HN 0.804 nan 8.230 nan 0.000 0.469 225 V N -4.372 115.596 119.914 0.089 0.000 3.411 225 V HA 0.427 4.545 4.120 -0.004 0.000 0.287 225 V C -0.226 175.944 176.094 0.126 0.000 1.543 225 V CA 0.012 62.407 62.300 0.158 0.000 1.028 225 V CB 0.771 32.660 31.823 0.109 0.000 0.840 225 V HN 0.774 nan 8.190 nan 0.000 0.435 226 D N 0.073 120.499 120.400 0.043 0.000 2.664 226 D HA 0.288 4.926 4.640 -0.004 0.000 0.292 226 D C -1.025 175.068 176.300 -0.344 0.000 1.214 226 D CA -0.602 53.379 54.000 -0.032 0.000 0.932 226 D CB 1.948 42.698 40.800 -0.083 0.000 1.420 226 D HN 0.048 nan 8.370 nan 0.000 0.471 227 N N 1.171 119.541 118.700 -0.549 0.000 2.411 227 N HA 0.053 4.790 4.740 -0.004 0.000 0.265 227 N C -1.563 173.456 175.510 -0.820 0.000 1.266 227 N CA -0.685 51.707 53.050 -1.096 0.000 0.889 227 N CB 1.016 39.215 38.487 -0.480 0.000 1.069 227 N HN 0.193 nan 8.380 nan 0.000 0.476 228 P HA 0.118 nan 4.420 nan 0.000 0.235 228 P C -0.334 176.532 177.300 -0.722 0.000 1.177 228 P CA 0.215 62.889 63.100 -0.710 0.000 0.785 228 P CB 0.096 31.429 31.700 -0.611 0.000 0.885 229 C N -1.919 117.039 119.300 -0.570 0.000 4.657 229 C HA -0.125 4.333 4.460 -0.004 0.000 0.299 229 C C 0.053 174.872 174.990 -0.284 0.000 1.259 229 C CA -0.616 58.195 59.018 -0.345 0.000 2.148 229 C CB -3.553 24.012 27.740 -0.290 0.000 1.207 229 C HN 0.153 nan 8.230 nan 0.000 0.764 230 F N 0.310 120.222 119.950 -0.065 0.000 2.397 230 F HA 0.686 5.211 4.527 -0.004 0.000 0.331 230 F C 0.477 176.281 175.800 0.006 0.000 1.090 230 F CA -0.830 57.160 58.000 -0.017 0.000 1.065 230 F CB 0.584 39.590 39.000 0.010 0.000 1.184 230 F HN 0.133 nan 8.300 nan 0.000 0.499 231 L N 4.044 125.390 121.223 0.205 0.000 2.317 231 L HA 0.581 4.918 4.340 -0.004 0.000 0.281 231 L C -1.504 175.406 176.870 0.068 0.000 1.024 231 L CA -1.018 53.886 54.840 0.108 0.000 0.810 231 L CB 1.714 43.806 42.059 0.056 0.000 1.240 231 L HN 0.539 nan 8.230 nan 0.000 0.427 232 L N 4.553 125.801 121.223 0.041 0.000 2.595 232 L HA 0.377 4.715 4.340 -0.004 0.000 0.259 232 L C -0.612 176.241 176.870 -0.028 0.000 1.033 232 L CA -0.289 54.546 54.840 -0.008 0.000 0.901 232 L CB 1.109 43.168 42.059 0.001 0.000 1.151 232 L HN 0.509 nan 8.230 nan 0.000 0.453 233 D N 2.795 123.172 120.400 -0.039 0.000 2.371 233 D HA 0.462 5.100 4.640 -0.004 0.000 0.242 233 D C 0.218 176.469 176.300 -0.081 0.000 1.218 233 D CA 0.457 54.433 54.000 -0.041 0.000 0.945 233 D CB 1.665 42.450 40.800 -0.025 0.000 1.137 233 D HN 0.736 nan 8.370 nan 0.000 0.464 234 A N 0.106 122.881 122.820 -0.076 0.000 2.566 234 A HA 0.436 4.754 4.320 -0.004 0.000 0.245 234 A C 1.389 178.918 177.584 -0.090 0.000 1.056 234 A CA 0.771 52.732 52.037 -0.127 0.000 0.757 234 A CB -0.752 18.238 19.000 -0.018 0.000 0.979 234 A HN 1.113 nan 8.150 nan 0.000 0.508 235 G N 1.811 110.533 108.800 -0.130 0.000 2.184 235 G HA2 -0.019 3.938 3.960 -0.004 0.000 0.264 235 G HA3 -0.019 3.938 3.960 -0.004 0.000 0.264 235 G C 0.962 175.789 174.900 -0.121 0.000 0.975 235 G CA 0.639 45.682 45.100 -0.095 0.000 0.642 235 G HN 2.033 nan 8.290 nan 0.000 0.536 236 G N -0.566 108.155 108.800 -0.132 0.000 2.594 236 G HA2 0.521 4.478 3.960 -0.004 0.000 0.243 236 G HA3 0.521 4.478 3.960 -0.004 0.000 0.243 236 G C -0.119 174.670 174.900 -0.185 0.000 1.229 236 G CA -0.042 44.974 45.100 -0.141 0.000 0.843 236 G HN 0.797 nan 8.290 nan 0.000 0.578 237 I N 0.501 120.954 120.570 -0.195 0.000 2.533 237 I HA 0.516 4.683 4.170 -0.004 0.000 0.290 237 I C 0.500 176.486 176.117 -0.219 0.000 1.056 237 I CA -0.738 60.427 61.300 -0.225 0.000 1.057 237 I CB 2.523 40.390 38.000 -0.223 0.000 1.240 237 I HN 0.654 nan 8.210 nan 0.000 0.423 238 G N 4.252 112.901 108.800 -0.252 0.000 2.473 238 G HA2 0.685 4.643 3.960 -0.004 0.000 0.321 238 G HA3 0.685 4.643 3.960 -0.004 0.000 0.321 238 G C -1.429 173.315 174.900 -0.260 0.000 1.200 238 G CA -0.513 44.425 45.100 -0.271 0.000 0.963 238 G HN 0.300 nan 8.290 nan 0.000 0.483 239 V N 1.924 121.685 119.914 -0.254 0.000 2.376 239 V HA 0.394 4.511 4.120 -0.004 0.000 0.287 239 V C -0.138 175.731 176.094 -0.375 0.000 1.015 239 V CA -0.437 61.720 62.300 -0.239 0.000 0.834 239 V CB 0.913 32.676 31.823 -0.099 0.000 1.001 239 V HN 0.536 nan 8.190 nan 0.000 0.428 240 L N 3.652 124.548 121.223 -0.545 0.000 2.334 240 L HA 0.807 5.145 4.340 -0.004 0.000 0.275 240 L C 0.424 176.893 176.870 -0.669 0.000 1.036 240 L CA 0.181 54.489 54.840 -0.887 0.000 0.807 240 L CB 1.924 42.944 42.059 -1.733 0.000 1.231 240 L HN 0.723 nan 8.230 nan 0.000 0.438 241 S N 0.048 115.458 115.700 -0.484 0.000 3.725 241 S HA 0.606 5.074 4.470 -0.004 0.000 0.307 241 S C -2.021 172.301 174.600 -0.465 0.000 1.149 241 S CA -0.372 57.627 58.200 -0.334 0.000 1.207 241 S CB 0.809 63.921 63.200 -0.148 0.000 1.611 241 S HN 0.393 nan 8.310 nan 0.000 0.592 242 Y N 0.414 120.785 120.300 0.117 0.000 2.519 242 Y HA 0.681 5.235 4.550 0.007 0.000 0.336 242 Y C 0.008 175.867 175.900 -0.068 0.000 1.089 242 Y CA -0.655 57.492 58.100 0.080 0.000 1.025 242 Y CB 1.477 39.985 38.460 0.080 0.000 1.318 242 Y HN 0.748 nan 8.280 nan 0.000 0.452 243 A N 0.718 123.574 122.820 0.060 0.000 2.425 243 A HA 0.394 4.712 4.320 -0.004 0.000 0.249 243 A C -0.075 177.398 177.584 -0.185 0.000 1.084 243 A CA -0.095 51.798 52.037 -0.241 0.000 0.781 243 A CB -0.654 18.186 19.000 -0.267 0.000 1.019 243 A HN 1.110 nan 8.150 nan 0.000 0.490 244 H N 0.745 119.804 119.070 -0.017 0.000 2.731 244 H HA -0.206 4.341 4.556 -0.015 0.000 0.305 244 H C 0.358 175.776 175.328 0.149 0.000 1.132 244 H CA 1.062 57.147 56.048 0.061 0.000 1.148 244 H CB -2.114 27.712 29.762 0.106 0.000 1.379 244 H HN 0.962 nan 8.280 nan 0.000 0.398 245 H N -3.154 115.987 119.070 0.118 0.000 3.047 245 H HA -0.187 4.375 4.556 0.010 0.000 0.263 245 H C 0.285 175.629 175.328 0.026 0.000 1.168 245 H CA 0.942 57.032 56.048 0.070 0.000 1.152 245 H CB -1.293 28.501 29.762 0.055 0.000 1.278 245 H HN 0.621 nan 8.280 nan 0.000 0.339 246 N N 1.214 119.993 118.700 0.132 0.000 2.469 246 N HA 0.133 4.871 4.740 -0.004 0.000 0.253 246 N C 1.071 176.562 175.510 -0.031 0.000 0.970 246 N CA -0.258 52.829 53.050 0.061 0.000 0.940 246 N CB 0.648 39.208 38.487 0.122 0.000 1.128 246 N HN 0.273 nan 8.380 nan 0.000 0.503 247 I N 2.158 122.575 120.570 -0.255 0.000 2.850 247 I HA -0.058 4.109 4.170 -0.004 0.000 0.266 247 I C 0.577 176.648 176.117 -0.077 0.000 1.257 247 I CA 1.439 62.409 61.300 -0.549 0.000 1.465 247 I CB 0.076 37.706 38.000 -0.618 0.000 1.091 247 I HN 0.327 nan 8.210 nan 0.000 0.467 248 D N 1.329 121.724 120.400 -0.008 0.000 2.348 248 D HA -0.053 4.585 4.640 -0.004 0.000 0.216 248 D C 0.427 176.777 176.300 0.083 0.000 0.970 248 D CA 0.811 54.830 54.000 0.031 0.000 0.889 248 D CB -0.049 40.761 40.800 0.018 0.000 0.912 248 D HN 0.610 nan 8.370 nan 0.000 0.524 249 E N 1.161 121.462 120.200 0.169 0.000 3.167 249 E HA 0.166 4.514 4.350 -0.004 0.000 0.212 249 E C -2.433 174.313 176.600 0.244 0.000 1.143 249 E CA -1.709 54.795 56.400 0.172 0.000 1.002 249 E CB 1.552 31.360 29.700 0.179 0.000 1.315 249 E HN 0.102 nan 8.360 nan 0.000 0.422 250 P HA 0.071 nan 4.420 nan 0.000 0.267 250 P C -0.740 176.678 177.300 0.196 0.000 1.200 250 P CA 0.080 63.206 63.100 0.045 0.000 0.772 250 P CB 1.263 32.676 31.700 -0.479 0.000 0.855 251 A N 3.090 126.109 122.820 0.332 0.000 2.549 251 A HA 0.557 4.874 4.320 -0.004 0.000 0.297 251 A C -1.324 176.322 177.584 0.104 0.000 1.061 251 A CA -0.854 51.331 52.037 0.246 0.000 0.690 251 A CB 1.120 20.180 19.000 0.100 0.000 1.287 251 A HN 0.555 nan 8.150 nan 0.000 0.402 252 L N 1.021 122.187 121.223 -0.095 0.000 2.305 252 L HA 0.538 4.875 4.340 -0.004 0.000 0.281 252 L C 0.293 177.033 176.870 -0.216 0.000 1.085 252 L CA -0.227 54.402 54.840 -0.351 0.000 0.813 252 L CB 0.990 42.634 42.059 -0.692 0.000 1.157 252 L HN 0.850 nan 8.230 nan 0.000 0.436 253 E N 4.808 124.875 120.200 -0.222 0.000 2.197 253 E HA 0.305 4.653 4.350 -0.004 0.000 0.281 253 E C -1.168 175.356 176.600 -0.126 0.000 0.995 253 E CA -0.661 55.652 56.400 -0.145 0.000 0.808 253 E CB 1.045 30.670 29.700 -0.126 0.000 1.093 253 E HN 0.623 nan 8.360 nan 0.000 0.394 254 L N 4.247 125.417 121.223 -0.087 0.000 2.356 254 L HA 0.373 4.711 4.340 -0.004 0.000 0.282 254 L C -0.026 176.810 176.870 -0.057 0.000 1.132 254 L CA -0.555 54.242 54.840 -0.071 0.000 0.923 254 L CB 0.523 42.552 42.059 -0.051 0.000 1.278 254 L HN 0.491 nan 8.230 nan 0.000 0.436 255 A N 2.585 125.373 122.820 -0.052 0.000 2.276 255 A HA 0.669 4.987 4.320 -0.004 0.000 0.300 255 A C 0.677 178.236 177.584 -0.041 0.000 1.235 255 A CA -0.197 51.836 52.037 -0.005 0.000 0.867 255 A CB 0.673 19.723 19.000 0.083 0.000 1.137 255 A HN 0.658 nan 8.150 nan 0.000 0.527 256 G N 1.918 110.686 108.800 -0.053 0.000 2.588 256 G HA2 0.448 4.405 3.960 -0.004 0.000 0.278 256 G HA3 0.448 4.405 3.960 -0.004 0.000 0.278 256 G C -0.814 173.958 174.900 -0.213 0.000 1.307 256 G CA -0.712 44.294 45.100 -0.156 0.000 1.016 256 G HN 0.525 nan 8.290 nan 0.000 0.503 257 P HA 0.012 nan 4.420 nan 0.000 0.222 257 P C -0.219 176.908 177.300 -0.289 0.000 1.147 257 P CA 1.051 63.855 63.100 -0.493 0.000 0.790 257 P CB -0.114 31.164 31.700 -0.704 0.000 0.780 258 F N -3.032 116.998 119.950 0.134 0.000 2.619 258 F HA 0.530 5.052 4.527 -0.009 0.000 0.308 258 F C -0.593 175.252 175.800 0.074 0.000 1.097 258 F CA -1.992 56.084 58.000 0.126 0.000 0.953 258 F CB 0.950 39.998 39.000 0.080 0.000 1.287 258 F HN -0.475 nan 8.300 nan 0.000 0.446 259 V N 1.906 121.994 119.914 0.289 0.000 2.583 259 V HA 0.280 4.398 4.120 -0.004 0.000 0.287 259 V C 0.125 176.299 176.094 0.134 0.000 1.051 259 V CA -0.270 62.118 62.300 0.147 0.000 1.010 259 V CB 1.229 33.075 31.823 0.038 0.000 0.988 259 V HN 0.872 nan 8.190 nan 0.000 0.478 260 S N 6.061 121.825 115.700 0.106 0.000 2.554 260 S HA 0.443 4.910 4.470 -0.004 0.000 0.278 260 S C -2.306 172.327 174.600 0.054 0.000 1.242 260 S CA -0.872 57.370 58.200 0.069 0.000 1.051 260 S CB 1.143 64.385 63.200 0.070 0.000 0.986 260 S HN 0.634 nan 8.310 nan 0.000 0.502 261 P HA 0.155 nan 4.420 nan 0.000 0.269 261 P C -2.003 175.326 177.300 0.047 0.000 1.209 261 P CA -1.187 61.932 63.100 0.031 0.000 0.776 261 P CB -0.097 31.610 31.700 0.012 0.000 0.876 262 P HA -0.195 nan 4.420 nan 0.000 0.218 262 P C 1.268 178.593 177.300 0.043 0.000 1.148 262 P CA 1.350 64.492 63.100 0.071 0.000 0.822 262 P CB -0.278 31.428 31.700 0.011 0.000 0.784 263 E N 0.074 120.286 120.200 0.020 0.000 2.401 263 E HA -0.191 4.157 4.350 -0.004 0.000 0.199 263 E C 0.942 177.556 176.600 0.023 0.000 1.023 263 E CA 1.200 57.610 56.400 0.015 0.000 0.859 263 E CB -0.528 29.175 29.700 0.005 0.000 0.780 263 E HN 0.289 nan 8.360 nan 0.000 0.523 264 E N 0.589 120.807 120.200 0.030 0.000 2.539 264 E HA 0.139 4.487 4.350 -0.004 0.000 0.215 264 E C 0.132 176.757 176.600 0.041 0.000 0.965 264 E CA -0.157 56.260 56.400 0.028 0.000 1.019 264 E CB 0.549 30.258 29.700 0.016 0.000 1.059 264 E HN 0.333 nan 8.360 nan 0.000 0.496 265 E N 1.249 121.484 120.200 0.058 0.000 2.422 265 E HA 0.104 4.452 4.350 -0.004 0.000 0.260 265 E C -0.528 176.103 176.600 0.052 0.000 1.108 265 E CA 0.385 56.825 56.400 0.066 0.000 0.943 265 E CB 0.627 30.392 29.700 0.110 0.000 0.961 265 E HN -0.164 nan 8.360 nan 0.000 0.443 266 S N 2.853 118.569 115.700 0.027 0.000 2.399 266 S HA 0.252 4.720 4.470 -0.004 0.000 0.215 266 S C -0.592 173.973 174.600 -0.059 0.000 1.456 266 S CA -0.584 57.615 58.200 -0.002 0.000 1.199 266 S CB 1.065 64.262 63.200 -0.004 0.000 1.063 266 S HN 0.448 nan 8.310 nan 0.000 0.476 267 Q N 1.606 121.383 119.800 -0.038 0.000 2.345 267 Q HA 0.363 4.701 4.340 -0.004 0.000 0.275 267 Q C -1.209 174.805 176.000 0.022 0.000 1.063 267 Q CA -0.655 55.104 55.803 -0.074 0.000 0.819 267 Q CB 1.474 30.213 28.738 0.001 0.000 1.356 267 Q HN 0.754 nan 8.270 nan 0.000 0.418 268 H N 0.568 119.729 119.070 0.152 0.000 2.771 268 H HA 0.296 4.850 4.556 -0.003 0.000 0.364 268 H C 0.684 176.110 175.328 0.162 0.000 1.133 268 H CA 0.086 56.215 56.048 0.135 0.000 1.423 268 H CB 0.809 30.640 29.762 0.115 0.000 1.425 268 H HN 0.790 nan 8.280 nan 0.000 0.606 269 G N 1.052 109.964 108.800 0.187 0.000 2.664 269 G HA2 -0.059 3.898 3.960 -0.004 0.000 0.242 269 G HA3 -0.059 3.898 3.960 -0.004 0.000 0.242 269 G C -0.083 174.686 174.900 -0.218 0.000 1.225 269 G CA -0.428 44.696 45.100 0.040 0.000 0.849 269 G HN 0.625 nan 8.290 nan 0.000 0.581 270 D N -1.427 118.713 120.400 -0.434 0.000 2.377 270 D HA 0.487 5.125 4.640 -0.004 0.000 0.245 270 D C 0.744 176.897 176.300 -0.245 0.000 1.196 270 D CA 0.574 54.194 54.000 -0.634 0.000 0.962 270 D CB 1.190 41.731 40.800 -0.431 0.000 1.127 270 D HN 0.490 nan 8.370 nan 0.000 0.471 271 V N 0.000 119.809 119.914 -0.176 0.000 2.409 271 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 271 V CA 0.000 62.256 62.300 -0.074 0.000 1.235 271 V CB 0.000 31.791 31.823 -0.054 0.000 1.184 271 V HN 0.000 nan 8.190 nan 0.000 0.556