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 2x17_1_J DATA FIRST_RESID 1 DATA SEQUENCE MLSERMLKAL NDQLNRELYS AYLYFAMAAY FEDLGLEGFA NWMKAQAEEE DATA SEQUENCE IGHALRFYNY IYDRNGRVEL DEIPKPPKEW ESPLKAFEAA YEHEKFISKS DATA SEQUENCE IYELAALAEE EKDYSTRAFL EWFINEQVEE EASVKKILDK LKFAKDSPQI DATA SEQUENCE LFMLDKELSA RAPKLPGLLM QG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 L N 2.024 123.214 121.223 -0.054 0.000 2.418 2 L HA 0.581 4.921 4.340 -0.001 0.000 0.265 2 L C 1.088 177.945 176.870 -0.022 0.000 1.143 2 L CA -0.429 54.393 54.840 -0.030 0.000 0.809 2 L CB 1.433 43.467 42.059 -0.042 0.000 1.124 2 L HN 0.958 nan 8.230 nan 0.000 0.456 3 S N -0.290 115.405 115.700 -0.007 0.000 2.585 3 S HA 0.030 4.500 4.470 -0.001 0.000 0.273 3 S C 0.897 175.489 174.600 -0.014 0.000 1.339 3 S CA -0.480 57.715 58.200 -0.008 0.000 1.028 3 S CB 1.155 64.354 63.200 -0.001 0.000 0.906 3 S HN 0.794 nan 8.310 nan 0.000 0.528 4 E N 1.409 121.600 120.200 -0.015 0.000 2.130 4 E HA -0.275 4.075 4.350 -0.001 0.000 0.196 4 E C 2.114 178.705 176.600 -0.015 0.000 0.998 4 E CA 1.294 57.683 56.400 -0.018 0.000 0.806 4 E CB -0.067 29.624 29.700 -0.015 0.000 0.738 4 E HN 0.782 nan 8.360 nan 0.000 0.459 5 R N -0.469 120.025 120.500 -0.009 0.000 2.073 5 R HA -0.116 4.224 4.340 -0.001 0.000 0.229 5 R C 2.417 178.715 176.300 -0.002 0.000 1.120 5 R CA 1.462 57.558 56.100 -0.006 0.000 0.967 5 R CB -0.146 30.152 30.300 -0.004 0.000 0.862 5 R HN 0.175 nan 8.270 nan 0.000 0.436 6 M N 0.386 119.990 119.600 0.006 0.000 2.132 6 M HA -0.104 4.375 4.480 -0.001 0.000 0.263 6 M C 1.824 178.136 176.300 0.021 0.000 1.065 6 M CA 1.415 56.729 55.300 0.023 0.000 1.122 6 M CB -0.385 32.239 32.600 0.039 0.000 1.365 6 M HN 0.229 nan 8.290 nan 0.000 0.411 7 L N 0.158 121.379 121.223 -0.004 0.000 2.042 7 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 7 L C 2.276 179.129 176.870 -0.028 0.000 1.076 7 L CA 2.028 56.852 54.840 -0.027 0.000 0.749 7 L CB -0.832 41.194 42.059 -0.055 0.000 0.893 7 L HN 0.413 nan 8.230 nan 0.000 0.432 8 K N -1.019 119.366 120.400 -0.025 0.000 2.097 8 K HA -0.102 4.218 4.320 -0.001 0.000 0.205 8 K C 1.968 178.550 176.600 -0.031 0.000 1.050 8 K CA 1.086 57.356 56.287 -0.027 0.000 0.938 8 K CB -0.152 32.334 32.500 -0.022 0.000 0.718 8 K HN 0.455 nan 8.250 nan 0.000 0.442 9 A N 0.914 123.721 122.820 -0.021 0.000 1.930 9 A HA -0.070 4.250 4.320 -0.001 0.000 0.217 9 A C 2.005 179.559 177.584 -0.050 0.000 1.175 9 A CA 1.006 53.025 52.037 -0.030 0.000 0.627 9 A CB -0.392 18.603 19.000 -0.008 0.000 0.815 9 A HN 0.272 nan 8.150 nan 0.000 0.443 10 L N -0.423 120.797 121.223 -0.004 0.000 2.109 10 L HA -0.118 4.222 4.340 -0.001 0.000 0.207 10 L C 2.262 179.081 176.870 -0.085 0.000 1.086 10 L CA 0.800 55.653 54.840 0.023 0.000 0.760 10 L CB -0.491 41.672 42.059 0.175 0.000 0.910 10 L HN 0.363 nan 8.230 nan 0.000 0.437 11 N N 0.054 118.720 118.700 -0.058 0.000 2.188 11 N HA -0.173 4.566 4.740 -0.001 0.000 0.184 11 N C 1.337 176.793 175.510 -0.090 0.000 1.018 11 N CA 1.309 54.323 53.050 -0.060 0.000 0.858 11 N CB -0.151 38.310 38.487 -0.042 0.000 0.989 11 N HN 0.313 nan 8.380 nan 0.000 0.426 12 D N 0.573 120.912 120.400 -0.102 0.000 2.117 12 D HA -0.135 4.505 4.640 -0.001 0.000 0.198 12 D C 1.960 178.159 176.300 -0.168 0.000 0.982 12 D CA 0.895 54.834 54.000 -0.100 0.000 0.828 12 D CB -0.168 40.584 40.800 -0.079 0.000 0.967 12 D HN 0.201 nan 8.370 nan 0.000 0.464 13 Q N 0.563 120.177 119.800 -0.309 0.000 2.123 13 Q HA -0.010 4.330 4.340 -0.001 0.000 0.199 13 Q C 2.136 177.787 176.000 -0.582 0.000 0.966 13 Q CA 0.647 56.140 55.803 -0.517 0.000 0.845 13 Q CB -0.459 27.794 28.738 -0.810 0.000 0.907 13 Q HN 0.308 nan 8.270 nan 0.000 0.439 14 L N 0.413 121.317 121.223 -0.531 0.000 2.042 14 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 14 L C 2.240 179.081 176.870 -0.047 0.000 1.076 14 L CA 1.786 56.495 54.840 -0.219 0.000 0.749 14 L CB -0.417 41.627 42.059 -0.026 0.000 0.893 14 L HN 0.429 nan 8.230 nan 0.000 0.432 15 N N -0.240 118.434 118.700 -0.044 0.000 2.216 15 N HA -0.189 4.551 4.740 -0.001 0.000 0.183 15 N C 1.945 177.510 175.510 0.093 0.000 1.017 15 N CA 0.919 53.989 53.050 0.034 0.000 0.861 15 N CB 0.070 38.569 38.487 0.019 0.000 0.986 15 N HN 0.381 nan 8.380 nan 0.000 0.428 16 R N 0.610 121.135 120.500 0.041 0.000 2.081 16 R HA -0.037 4.303 4.340 -0.001 0.000 0.235 16 R C 1.822 178.251 176.300 0.215 0.000 1.131 16 R CA 0.953 57.135 56.100 0.137 0.000 0.960 16 R CB -0.045 30.252 30.300 -0.005 0.000 0.856 16 R HN 0.302 nan 8.270 nan 0.000 0.436 17 E N 0.763 121.033 120.200 0.117 0.000 2.150 17 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 17 E C 2.123 178.874 176.600 0.251 0.000 0.985 17 E CA 0.805 57.330 56.400 0.209 0.000 0.814 17 E CB -0.049 29.789 29.700 0.230 0.000 0.752 17 E HN 0.356 nan 8.360 nan 0.000 0.466 18 L N -0.070 121.277 121.223 0.207 0.000 2.093 18 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 18 L C 2.532 179.546 176.870 0.241 0.000 1.085 18 L CA 0.970 55.925 54.840 0.190 0.000 0.755 18 L CB -0.377 41.762 42.059 0.133 0.000 0.904 18 L HN 0.120 nan 8.230 nan 0.000 0.435 19 Y N 0.144 120.551 120.300 0.177 0.000 2.263 19 Y HA -0.209 4.341 4.550 -0.001 0.000 0.292 19 Y C 2.696 178.723 175.900 0.211 0.000 1.130 19 Y CA 1.402 59.631 58.100 0.215 0.000 1.179 19 Y CB -0.151 38.427 38.460 0.196 0.000 0.998 19 Y HN 0.056 nan 8.280 nan 0.000 0.532 20 S N 0.623 116.442 115.700 0.197 0.000 2.365 20 S HA -0.295 4.174 4.470 -0.001 0.000 0.225 20 S C 2.305 176.984 174.600 0.132 0.000 1.039 20 S CA 1.406 59.685 58.200 0.132 0.000 1.033 20 S CB -0.976 62.467 63.200 0.404 0.000 0.887 20 S HN 0.660 nan 8.310 nan 0.000 0.447 21 A N 0.088 123.057 122.820 0.248 0.000 1.908 21 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 21 A C 1.948 179.690 177.584 0.263 0.000 1.181 21 A CA 1.547 53.746 52.037 0.270 0.000 0.627 21 A CB -0.919 18.204 19.000 0.205 0.000 0.818 21 A HN 0.664 nan 8.150 nan 0.000 0.445 22 Y N -1.066 119.232 120.300 -0.003 0.000 2.314 22 Y HA -0.055 4.495 4.550 -0.000 0.000 0.293 22 Y C 2.114 177.946 175.900 -0.112 0.000 1.129 22 Y CA 0.891 58.999 58.100 0.013 0.000 1.201 22 Y CB 0.095 38.566 38.460 0.018 0.000 0.999 22 Y HN 0.344 nan 8.280 nan 0.000 0.541 23 L N -0.643 120.319 121.223 -0.435 0.000 2.072 23 L HA -0.204 4.136 4.340 -0.001 0.000 0.205 23 L C 1.592 178.269 176.870 -0.321 0.000 1.079 23 L CA 1.832 56.322 54.840 -0.583 0.000 0.752 23 L CB -0.952 40.504 42.059 -1.004 0.000 0.906 23 L HN 0.163 nan 8.230 nan 0.000 0.436 24 Y N -1.645 118.627 120.300 -0.046 0.000 2.439 24 Y HA -0.148 4.402 4.550 -0.001 0.000 0.292 24 Y C 2.240 178.245 175.900 0.174 0.000 1.130 24 Y CA 1.247 59.378 58.100 0.052 0.000 1.254 24 Y CB -0.717 37.794 38.460 0.085 0.000 1.000 24 Y HN 0.243 nan 8.280 nan 0.000 0.554 25 F N -0.287 119.734 119.950 0.118 0.000 2.367 25 F HA -0.034 4.493 4.527 -0.000 0.000 0.298 25 F C 2.251 178.075 175.800 0.040 0.000 1.094 25 F CA 0.636 58.694 58.000 0.096 0.000 1.409 25 F CB 0.090 39.159 39.000 0.115 0.000 1.064 25 F HN 0.011 nan 8.300 nan 0.000 0.528 26 A N 0.396 123.168 122.820 -0.080 0.000 1.929 26 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 26 A C 2.122 179.760 177.584 0.090 0.000 1.176 26 A CA 1.344 53.312 52.037 -0.114 0.000 0.628 26 A CB -0.561 18.379 19.000 -0.099 0.000 0.816 26 A HN 0.460 nan 8.150 nan 0.000 0.444 27 M N -0.600 119.051 119.600 0.086 0.000 2.200 27 M HA -0.049 4.431 4.480 -0.001 0.000 0.265 27 M C 2.506 178.989 176.300 0.305 0.000 1.066 27 M CA 1.136 56.467 55.300 0.052 0.000 1.127 27 M CB -0.368 32.173 32.600 -0.099 0.000 1.379 27 M HN 0.454 nan 8.290 nan 0.000 0.420 28 A N 0.754 123.759 122.820 0.308 0.000 1.908 28 A HA -0.101 4.219 4.320 -0.001 0.000 0.218 28 A C 2.383 180.086 177.584 0.198 0.000 1.181 28 A CA 2.042 54.278 52.037 0.332 0.000 0.627 28 A CB -0.897 18.294 19.000 0.318 0.000 0.818 28 A HN 0.491 nan 8.150 nan 0.000 0.445 29 A N -1.516 121.321 122.820 0.028 0.000 1.898 29 A HA -0.076 4.243 4.320 -0.001 0.000 0.216 29 A C 2.142 179.765 177.584 0.065 0.000 1.181 29 A CA 1.651 53.671 52.037 -0.028 0.000 0.620 29 A CB -0.791 18.107 19.000 -0.171 0.000 0.819 29 A HN 0.789 nan 8.150 nan 0.000 0.442 30 Y N -0.494 119.795 120.300 -0.017 0.000 2.181 30 Y HA -0.188 4.362 4.550 -0.001 0.000 0.288 30 Y C 1.801 177.635 175.900 -0.110 0.000 1.146 30 Y CA 1.744 59.801 58.100 -0.071 0.000 1.164 30 Y CB -0.517 37.907 38.460 -0.059 0.000 0.982 30 Y HN 0.245 nan 8.280 nan 0.000 0.515 31 F N 0.592 120.472 119.950 -0.117 0.000 2.234 31 F HA -0.047 4.479 4.527 -0.001 0.000 0.299 31 F C 2.403 178.137 175.800 -0.112 0.000 1.087 31 F CA 1.600 59.482 58.000 -0.196 0.000 1.340 31 F CB -0.657 38.368 39.000 0.042 0.000 1.031 31 F HN 0.096 nan 8.300 nan 0.000 0.500 32 E N 0.357 120.637 120.200 0.133 0.000 2.150 32 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 32 E C 1.753 178.364 176.600 0.018 0.000 0.985 32 E CA 1.320 57.771 56.400 0.085 0.000 0.814 32 E CB -0.227 29.522 29.700 0.082 0.000 0.752 32 E HN 0.280 nan 8.360 nan 0.000 0.466 33 D N -0.659 119.719 120.400 -0.036 0.000 2.144 33 D HA -0.092 4.548 4.640 -0.001 0.000 0.200 33 D C 1.532 177.785 176.300 -0.078 0.000 0.978 33 D CA 0.786 54.754 54.000 -0.053 0.000 0.833 33 D CB 0.033 40.799 40.800 -0.057 0.000 0.961 33 D HN 0.240 nan 8.370 nan 0.000 0.470 34 L N -0.915 120.219 121.223 -0.147 0.000 2.552 34 L HA 0.208 4.548 4.340 -0.001 0.000 0.227 34 L C 1.597 178.447 176.870 -0.033 0.000 1.146 34 L CA 0.554 55.319 54.840 -0.125 0.000 0.858 34 L CB -0.111 41.810 42.059 -0.230 0.000 0.969 34 L HN 0.299 nan 8.230 nan 0.000 0.451 35 G N 0.477 109.277 108.800 0.000 0.000 2.136 35 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.242 35 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.242 35 G C 0.139 175.076 174.900 0.061 0.000 0.989 35 G CA -0.288 44.834 45.100 0.037 0.000 0.682 35 G HN 0.244 nan 8.290 nan 0.000 0.522 36 L N 0.759 122.031 121.223 0.082 0.000 2.397 36 L HA 0.349 4.689 4.340 -0.001 0.000 0.263 36 L C 1.564 178.535 176.870 0.167 0.000 1.136 36 L CA -0.490 54.429 54.840 0.131 0.000 1.019 36 L CB 0.440 42.575 42.059 0.127 0.000 1.352 36 L HN 0.237 nan 8.230 nan 0.000 0.420 37 E N 1.798 122.063 120.200 0.108 0.000 2.150 37 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 37 E C 2.012 178.666 176.600 0.090 0.000 0.985 37 E CA 1.090 57.548 56.400 0.096 0.000 0.814 37 E CB 0.209 29.944 29.700 0.058 0.000 0.752 37 E HN 0.872 nan 8.360 nan 0.000 0.466 38 G N 0.835 109.669 108.800 0.056 0.000 2.433 38 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.216 38 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.216 38 G C 1.244 176.130 174.900 -0.024 0.000 1.186 38 G CA 0.446 45.535 45.100 -0.017 0.000 0.779 38 G HN 0.133 nan 8.290 nan 0.000 0.543 39 F N 1.841 121.700 119.950 -0.151 0.000 2.126 39 F HA -0.012 4.515 4.527 -0.001 0.000 0.299 39 F C 3.096 178.840 175.800 -0.093 0.000 1.096 39 F CA 1.158 58.957 58.000 -0.335 0.000 1.255 39 F CB -0.391 38.028 39.000 -0.969 0.000 0.997 39 F HN 0.244 nan 8.300 nan 0.000 0.479 40 A N 0.198 123.160 122.820 0.237 0.000 1.877 40 A HA -0.217 4.103 4.320 -0.001 0.000 0.216 40 A C 2.104 179.832 177.584 0.240 0.000 1.186 40 A CA 2.075 54.285 52.037 0.288 0.000 0.620 40 A CB -0.828 18.320 19.000 0.246 0.000 0.822 40 A HN 0.350 nan 8.150 nan 0.000 0.443 41 N N -1.595 117.212 118.700 0.178 0.000 2.188 41 N HA -0.163 4.576 4.740 -0.001 0.000 0.184 41 N C 1.387 176.976 175.510 0.131 0.000 1.018 41 N CA 1.275 54.404 53.050 0.133 0.000 0.858 41 N CB -0.560 37.976 38.487 0.083 0.000 0.989 41 N HN 0.761 nan 8.380 nan 0.000 0.426 42 W N 1.270 122.550 121.300 -0.033 0.000 2.338 42 W HA -0.089 4.571 4.660 -0.000 0.000 0.304 42 W C 2.046 178.552 176.519 -0.022 0.000 1.212 42 W CA 1.191 58.499 57.345 -0.061 0.000 1.264 42 W CB -0.005 29.372 29.460 -0.138 0.000 1.142 42 W HN -0.041 nan 8.180 nan 0.000 0.512 43 M N 0.337 120.182 119.600 0.409 0.000 2.175 43 M HA -0.146 4.334 4.480 -0.001 0.000 0.264 43 M C 1.811 178.215 176.300 0.173 0.000 1.063 43 M CA 1.686 57.186 55.300 0.333 0.000 1.119 43 M CB -1.235 31.626 32.600 0.434 0.000 1.377 43 M HN 0.036 nan 8.290 nan 0.000 0.415 44 K N 0.072 120.577 120.400 0.175 0.000 2.057 44 K HA -0.055 4.264 4.320 -0.001 0.000 0.207 44 K C 2.073 178.674 176.600 0.002 0.000 1.049 44 K CA 1.469 57.841 56.287 0.142 0.000 0.931 44 K CB -0.239 32.355 32.500 0.156 0.000 0.714 44 K HN 0.274 nan 8.250 nan 0.000 0.440 45 A N 1.057 123.823 122.820 -0.089 0.000 1.930 45 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 45 A C 2.143 179.572 177.584 -0.258 0.000 1.175 45 A CA 1.499 53.425 52.037 -0.185 0.000 0.627 45 A CB -0.398 18.446 19.000 -0.260 0.000 0.815 45 A HN 0.216 nan 8.150 nan 0.000 0.443 46 Q N -0.093 119.484 119.800 -0.373 0.000 2.119 46 Q HA 0.043 4.383 4.340 -0.001 0.000 0.201 46 Q C 1.985 177.876 176.000 -0.183 0.000 0.972 46 Q CA 1.885 57.430 55.803 -0.429 0.000 0.847 46 Q CB -0.597 27.714 28.738 -0.711 0.000 0.903 46 Q HN 0.541 nan 8.270 nan 0.000 0.433 47 A N 0.275 123.074 122.820 -0.035 0.000 1.972 47 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 47 A C 1.886 179.504 177.584 0.056 0.000 1.169 47 A CA 1.565 53.672 52.037 0.117 0.000 0.635 47 A CB -0.493 18.614 19.000 0.178 0.000 0.810 47 A HN 0.540 nan 8.150 nan 0.000 0.446 48 E N -0.271 119.918 120.200 -0.018 0.000 2.072 48 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 48 E C 1.913 178.491 176.600 -0.037 0.000 0.985 48 E CA 1.072 57.449 56.400 -0.038 0.000 0.801 48 E CB -0.133 29.527 29.700 -0.068 0.000 0.750 48 E HN 0.556 nan 8.360 nan 0.000 0.452 49 E N 0.921 121.089 120.200 -0.054 0.000 2.118 49 E HA -0.198 4.151 4.350 -0.001 0.000 0.195 49 E C 1.930 178.494 176.600 -0.060 0.000 0.992 49 E CA 0.888 57.229 56.400 -0.097 0.000 0.804 49 E CB -0.074 29.601 29.700 -0.041 0.000 0.741 49 E HN 0.314 nan 8.360 nan 0.000 0.458 50 E N 0.572 120.905 120.200 0.221 0.000 2.106 50 E HA -0.102 4.248 4.350 -0.001 0.000 0.192 50 E C 2.357 179.136 176.600 0.297 0.000 0.984 50 E CA 0.478 57.151 56.400 0.456 0.000 0.806 50 E CB -0.287 29.653 29.700 0.400 0.000 0.750 50 E HN 0.373 nan 8.360 nan 0.000 0.458 51 I N 0.959 121.621 120.570 0.152 0.000 2.286 51 I HA -0.163 4.007 4.170 -0.001 0.000 0.248 51 I C 2.507 178.672 176.117 0.080 0.000 1.115 51 I CA 1.250 62.611 61.300 0.100 0.000 1.392 51 I CB -0.589 37.430 38.000 0.031 0.000 1.065 51 I HN 0.089 nan 8.210 nan 0.000 0.418 52 G N 0.079 108.881 108.800 0.003 0.000 2.418 52 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.217 52 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.217 52 G C 1.345 176.261 174.900 0.027 0.000 1.158 52 G CA 0.809 45.874 45.100 -0.058 0.000 0.771 52 G HN 0.442 nan 8.290 nan 0.000 0.545 53 H N 0.499 119.742 119.070 0.288 0.000 2.389 53 H HA 0.174 4.730 4.556 -0.001 0.000 0.299 53 H C 2.860 178.528 175.328 0.566 0.000 1.081 53 H CA 0.980 57.340 56.048 0.521 0.000 1.345 53 H CB 0.080 30.229 29.762 0.645 0.000 1.393 53 H HN 0.422 nan 8.280 nan 0.000 0.520 54 A N 0.753 123.870 122.820 0.496 0.000 1.930 54 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 54 A C 2.222 180.043 177.584 0.395 0.000 1.175 54 A CA 1.063 53.346 52.037 0.410 0.000 0.627 54 A CB -0.611 18.541 19.000 0.253 0.000 0.815 54 A HN 0.320 nan 8.150 nan 0.000 0.443 55 L N -1.147 120.239 121.223 0.272 0.000 2.141 55 L HA -0.126 4.213 4.340 -0.001 0.000 0.209 55 L C 2.791 179.843 176.870 0.304 0.000 1.094 55 L CA 0.990 55.958 54.840 0.213 0.000 0.763 55 L CB -0.327 41.767 42.059 0.058 0.000 0.908 55 L HN 0.343 nan 8.230 nan 0.000 0.437 56 R N -1.013 119.668 120.500 0.301 0.000 2.092 56 R HA -0.121 4.219 4.340 -0.001 0.000 0.231 56 R C 2.216 178.751 176.300 0.392 0.000 1.119 56 R CA 1.310 57.574 56.100 0.274 0.000 0.970 56 R CB -0.263 30.134 30.300 0.163 0.000 0.864 56 R HN 0.193 nan 8.270 nan 0.000 0.440 57 F N -0.787 119.446 119.950 0.473 0.000 2.163 57 F HA -0.185 4.342 4.527 -0.001 0.000 0.297 57 F C 2.231 178.172 175.800 0.234 0.000 1.094 57 F CA 1.150 59.363 58.000 0.355 0.000 1.290 57 F CB -0.572 38.568 39.000 0.233 0.000 1.017 57 F HN 0.010 nan 8.300 nan 0.000 0.483 58 Y N 1.382 121.879 120.300 0.329 0.000 2.128 58 Y HA -0.299 4.251 4.550 -0.001 0.000 0.284 58 Y C 2.225 178.269 175.900 0.239 0.000 1.154 58 Y CA 1.900 60.148 58.100 0.246 0.000 1.149 58 Y CB -0.623 37.973 38.460 0.227 0.000 0.976 58 Y HN -0.047 nan 8.280 nan 0.000 0.505 59 N N -0.854 118.075 118.700 0.381 0.000 2.188 59 N HA -0.209 4.531 4.740 -0.001 0.000 0.184 59 N C 1.681 177.230 175.510 0.064 0.000 1.018 59 N CA 1.551 54.737 53.050 0.227 0.000 0.858 59 N CB -0.913 37.696 38.487 0.202 0.000 0.989 59 N HN 0.540 nan 8.380 nan 0.000 0.426 60 Y N 1.472 121.683 120.300 -0.148 0.000 2.220 60 Y HA 0.024 4.574 4.550 -0.000 0.000 0.291 60 Y C 2.153 177.865 175.900 -0.313 0.000 1.129 60 Y CA 1.061 58.919 58.100 -0.403 0.000 1.161 60 Y CB -0.374 37.392 38.460 -1.158 0.000 0.997 60 Y HN -0.075 nan 8.280 nan 0.000 0.522 61 I N -0.839 119.558 120.570 -0.290 0.000 2.151 61 I HA -0.389 3.780 4.170 -0.001 0.000 0.243 61 I C 1.705 177.527 176.117 -0.492 0.000 1.080 61 I CA 1.717 62.775 61.300 -0.405 0.000 1.339 61 I CB -0.530 37.254 38.000 -0.360 0.000 1.039 61 I HN 0.191 nan 8.210 nan 0.000 0.409 62 Y N 0.370 120.480 120.300 -0.317 0.000 2.509 62 Y HA -0.168 4.381 4.550 -0.001 0.000 0.293 62 Y C 2.106 177.859 175.900 -0.244 0.000 1.133 62 Y CA 0.847 58.782 58.100 -0.275 0.000 1.283 62 Y CB -0.436 37.845 38.460 -0.298 0.000 1.001 62 Y HN 0.189 nan 8.280 nan 0.000 0.555 63 D N -0.536 119.759 120.400 -0.175 0.000 2.277 63 D HA -0.043 4.597 4.640 -0.001 0.000 0.208 63 D C 1.380 177.513 176.300 -0.278 0.000 0.962 63 D CA 0.740 54.618 54.000 -0.203 0.000 0.865 63 D CB 0.107 40.778 40.800 -0.215 0.000 0.939 63 D HN 0.176 nan 8.370 nan 0.000 0.510 64 R N 0.638 120.897 120.500 -0.402 0.000 2.515 64 R HA 0.105 4.445 4.340 -0.001 0.000 0.294 64 R C 0.161 176.330 176.300 -0.218 0.000 1.021 64 R CA -0.345 55.547 56.100 -0.346 0.000 1.081 64 R CB -0.649 29.351 30.300 -0.501 0.000 1.263 64 R HN -0.026 nan 8.270 nan 0.000 0.557 65 N N 0.166 118.767 118.700 -0.165 0.000 2.747 65 N HA -0.152 4.588 4.740 -0.001 0.000 0.249 65 N C -0.034 175.395 175.510 -0.137 0.000 1.107 65 N CA 1.071 54.059 53.050 -0.104 0.000 0.707 65 N CB -0.786 37.657 38.487 -0.073 0.000 1.054 65 N HN 0.498 nan 8.380 nan 0.000 0.555 66 G N -0.354 108.303 108.800 -0.238 0.000 2.557 66 G HA2 0.629 4.589 3.960 -0.001 0.000 0.302 66 G HA3 0.629 4.589 3.960 -0.001 0.000 0.302 66 G C -0.531 174.108 174.900 -0.435 0.000 1.311 66 G CA -0.505 44.421 45.100 -0.291 0.000 1.030 66 G HN 0.378 nan 8.290 nan 0.000 0.509 67 R N -0.664 119.600 120.500 -0.392 0.000 2.476 67 R HA 0.478 4.818 4.340 -0.001 0.000 0.305 67 R C -1.081 174.996 176.300 -0.372 0.000 0.965 67 R CA -0.524 55.344 56.100 -0.388 0.000 0.867 67 R CB 1.476 31.699 30.300 -0.129 0.000 1.176 67 R HN 0.305 nan 8.270 nan 0.000 0.447 68 V N 4.369 124.010 119.914 -0.456 0.000 2.508 68 V HA 0.242 4.362 4.120 -0.001 0.000 0.281 68 V C 0.175 176.261 176.094 -0.013 0.000 1.041 68 V CA -0.001 62.186 62.300 -0.188 0.000 1.016 68 V CB 1.121 32.898 31.823 -0.076 0.000 0.984 68 V HN 0.752 nan 8.190 nan 0.000 0.478 69 E N 4.868 125.063 120.200 -0.008 0.000 2.165 69 E HA 0.467 4.817 4.350 -0.001 0.000 0.266 69 E C -1.279 175.343 176.600 0.037 0.000 0.889 69 E CA -0.711 55.701 56.400 0.021 0.000 0.756 69 E CB 1.418 31.118 29.700 -0.000 0.000 1.131 69 E HN 0.600 nan 8.360 nan 0.000 0.411 70 L N 4.734 125.990 121.223 0.055 0.000 2.265 70 L HA 0.294 4.634 4.340 -0.001 0.000 0.288 70 L C 0.038 176.928 176.870 0.033 0.000 1.058 70 L CA -0.598 54.275 54.840 0.054 0.000 0.809 70 L CB 0.761 42.860 42.059 0.067 0.000 1.179 70 L HN 0.476 nan 8.230 nan 0.000 0.429 71 D N 2.127 122.543 120.400 0.026 0.000 2.387 71 D HA 0.155 4.794 4.640 -0.001 0.000 0.251 71 D C 0.047 176.360 176.300 0.021 0.000 1.141 71 D CA -0.448 53.562 54.000 0.018 0.000 0.987 71 D CB 1.055 41.861 40.800 0.010 0.000 1.116 71 D HN 0.546 nan 8.370 nan 0.000 0.491 72 E N -0.234 119.976 120.200 0.016 0.000 2.404 72 E HA 0.259 4.609 4.350 -0.001 0.000 0.261 72 E C -0.485 176.135 176.600 0.033 0.000 1.074 72 E CA -0.226 56.185 56.400 0.019 0.000 0.917 72 E CB 0.534 30.244 29.700 0.017 0.000 0.965 72 E HN 0.287 nan 8.360 nan 0.000 0.433 73 I N 3.290 123.885 120.570 0.042 0.000 2.312 73 I HA 0.261 4.431 4.170 -0.001 0.000 0.290 73 I C -1.839 174.376 176.117 0.164 0.000 1.008 73 I CA -2.385 58.980 61.300 0.108 0.000 1.226 73 I CB 0.996 39.031 38.000 0.058 0.000 1.371 73 I HN 0.540 nan 8.210 nan 0.000 0.468 74 P HA 0.054 nan 4.420 nan 0.000 0.272 74 P C -0.648 176.828 177.300 0.294 0.000 1.223 74 P CA -0.611 62.560 63.100 0.118 0.000 0.784 74 P CB 0.803 32.461 31.700 -0.071 0.000 0.923 75 K N 3.208 123.729 120.400 0.201 0.000 2.436 75 K HA 0.128 4.448 4.320 -0.001 0.000 0.282 75 K C -1.811 174.890 176.600 0.168 0.000 1.044 75 K CA -1.141 55.263 56.287 0.194 0.000 1.028 75 K CB -0.229 32.326 32.500 0.091 0.000 0.919 75 K HN 0.340 nan 8.250 nan 0.000 0.474 76 P HA 0.268 nan 4.420 nan 0.000 0.276 76 P C -2.646 174.603 177.300 -0.085 0.000 1.244 76 P CA -1.588 61.552 63.100 0.066 0.000 0.801 76 P CB 0.019 31.627 31.700 -0.154 0.000 1.006 77 P HA 0.085 nan 4.420 nan 0.000 0.266 77 P C 0.882 177.853 177.300 -0.548 0.000 1.195 77 P CA 0.059 62.902 63.100 -0.429 0.000 0.768 77 P CB 0.610 31.906 31.700 -0.674 0.000 0.838 78 K N 1.821 121.918 120.400 -0.504 0.000 2.067 78 K HA 0.006 4.325 4.320 -0.001 0.000 0.203 78 K C 0.226 176.550 176.600 -0.458 0.000 1.048 78 K CA 1.050 57.123 56.287 -0.357 0.000 0.954 78 K CB 0.354 32.718 32.500 -0.226 0.000 0.737 78 K HN 0.510 nan 8.250 nan 0.000 0.444 79 E N -0.963 118.804 120.200 -0.721 0.000 2.336 79 E HA 0.279 4.628 4.350 -0.001 0.000 0.267 79 E C -1.342 174.636 176.600 -1.037 0.000 0.906 79 E CA -0.864 55.154 56.400 -0.637 0.000 0.781 79 E CB 1.721 31.247 29.700 -0.291 0.000 1.261 79 E HN 0.106 nan 8.360 nan 0.000 0.436 80 W N 0.598 121.419 121.300 -0.799 0.000 2.950 80 W HA 0.231 4.891 4.660 -0.001 0.000 0.340 80 W C 0.835 177.157 176.519 -0.328 0.000 1.139 80 W CA -0.427 56.577 57.345 -0.568 0.000 1.188 80 W CB 1.560 30.617 29.460 -0.672 0.000 1.426 80 W HN 0.701 nan 8.180 nan 0.000 0.531 81 E N 0.975 121.208 120.200 0.054 0.000 2.085 81 E HA -0.147 4.202 4.350 -0.001 0.000 0.194 81 E C 0.763 177.448 176.600 0.142 0.000 0.994 81 E CA 1.512 57.957 56.400 0.074 0.000 0.801 81 E CB 0.315 30.049 29.700 0.056 0.000 0.743 81 E HN 0.318 nan 8.360 nan 0.000 0.453 82 S N -2.060 113.745 115.700 0.175 0.000 2.596 82 S HA 0.259 4.728 4.470 -0.001 0.000 0.270 82 S C -2.590 172.152 174.600 0.236 0.000 1.155 82 S CA -1.358 56.960 58.200 0.196 0.000 0.827 82 S CB 1.863 65.135 63.200 0.120 0.000 1.130 82 S HN -0.308 nan 8.310 nan 0.000 0.467 83 P HA -0.071 nan 4.420 nan 0.000 0.217 83 P C 1.594 179.083 177.300 0.315 0.000 1.148 83 P CA 0.629 63.916 63.100 0.313 0.000 0.828 83 P CB -0.002 31.771 31.700 0.123 0.000 0.783 84 L N -0.318 121.014 121.223 0.182 0.000 2.027 84 L HA -0.109 4.231 4.340 -0.001 0.000 0.206 84 L C 1.922 178.901 176.870 0.182 0.000 1.074 84 L CA 2.056 56.990 54.840 0.158 0.000 0.745 84 L CB -0.957 41.160 42.059 0.096 0.000 0.898 84 L HN -0.232 nan 8.230 nan 0.000 0.433 85 K N -0.089 120.403 120.400 0.153 0.000 2.211 85 K HA 0.046 4.366 4.320 -0.001 0.000 0.203 85 K C 2.046 178.688 176.600 0.070 0.000 1.050 85 K CA 1.098 57.473 56.287 0.146 0.000 0.945 85 K CB -0.445 32.153 32.500 0.162 0.000 0.732 85 K HN 0.487 nan 8.250 nan 0.000 0.451 86 A N 0.161 122.943 122.820 -0.063 0.000 1.930 86 A HA -0.075 4.244 4.320 -0.001 0.000 0.217 86 A C 1.946 179.343 177.584 -0.310 0.000 1.175 86 A CA 1.021 52.703 52.037 -0.592 0.000 0.627 86 A CB -0.527 18.148 19.000 -0.542 0.000 0.815 86 A HN 0.190 nan 8.150 nan 0.000 0.443 87 F N -0.045 119.892 119.950 -0.021 0.000 2.416 87 F HA 0.013 4.539 4.527 -0.001 0.000 0.296 87 F C 2.356 178.222 175.800 0.110 0.000 1.099 87 F CA 1.202 59.245 58.000 0.072 0.000 1.427 87 F CB 0.054 39.106 39.000 0.086 0.000 1.079 87 F HN 0.285 nan 8.300 nan 0.000 0.536 88 E N -0.041 120.307 120.200 0.247 0.000 2.106 88 E HA -0.172 4.177 4.350 -0.001 0.000 0.192 88 E C 2.330 179.060 176.600 0.215 0.000 0.984 88 E CA 0.945 57.488 56.400 0.237 0.000 0.806 88 E CB -0.186 29.626 29.700 0.187 0.000 0.750 88 E HN 0.367 nan 8.360 nan 0.000 0.458 89 A N 1.115 124.012 122.820 0.128 0.000 1.968 89 A HA 0.043 4.363 4.320 -0.001 0.000 0.217 89 A C 2.288 179.933 177.584 0.102 0.000 1.169 89 A CA 1.256 53.373 52.037 0.134 0.000 0.638 89 A CB -0.290 18.841 19.000 0.218 0.000 0.812 89 A HN 0.272 nan 8.150 nan 0.000 0.446 90 A N -1.406 121.432 122.820 0.031 0.000 1.897 90 A HA -0.062 4.258 4.320 -0.001 0.000 0.215 90 A C 2.123 179.884 177.584 0.295 0.000 1.181 90 A CA 1.550 53.651 52.037 0.106 0.000 0.620 90 A CB -0.749 18.258 19.000 0.011 0.000 0.821 90 A HN 0.664 nan 8.150 nan 0.000 0.443 91 Y N 0.461 120.868 120.300 0.179 0.000 2.314 91 Y HA -0.096 4.454 4.550 -0.001 0.000 0.293 91 Y C 2.246 178.254 175.900 0.180 0.000 1.129 91 Y CA 1.827 60.043 58.100 0.193 0.000 1.201 91 Y CB -0.188 38.382 38.460 0.183 0.000 0.999 91 Y HN 0.503 nan 8.280 nan 0.000 0.541 92 E N -1.292 118.982 120.200 0.124 0.000 2.106 92 E HA -0.294 4.055 4.350 -0.001 0.000 0.192 92 E C 1.848 178.502 176.600 0.090 0.000 0.984 92 E CA 1.287 57.715 56.400 0.046 0.000 0.806 92 E CB -0.300 29.471 29.700 0.118 0.000 0.750 92 E HN 0.674 nan 8.360 nan 0.000 0.458 93 H N 0.255 119.375 119.070 0.083 0.000 2.428 93 H HA -0.010 4.546 4.556 -0.001 0.000 0.296 93 H C 1.882 177.323 175.328 0.188 0.000 1.062 93 H CA 1.362 57.502 56.048 0.153 0.000 1.350 93 H CB 0.328 30.151 29.762 0.102 0.000 1.403 93 H HN 0.088 nan 8.280 nan 0.000 0.533 94 E N 0.717 121.015 120.200 0.164 0.000 2.106 94 E HA -0.131 4.219 4.350 -0.001 0.000 0.192 94 E C 1.893 178.451 176.600 -0.070 0.000 0.984 94 E CA 0.838 57.287 56.400 0.083 0.000 0.806 94 E CB 0.031 29.819 29.700 0.147 0.000 0.750 94 E HN 0.555 nan 8.360 nan 0.000 0.458 95 K N -0.184 120.135 120.400 -0.135 0.000 2.217 95 K HA -0.089 4.230 4.320 -0.001 0.000 0.202 95 K C 2.000 178.563 176.600 -0.063 0.000 1.051 95 K CA 0.599 56.806 56.287 -0.133 0.000 0.952 95 K CB -0.185 32.208 32.500 -0.178 0.000 0.736 95 K HN 0.056 nan 8.250 nan 0.000 0.453 96 F N 1.836 121.672 119.950 -0.189 0.000 2.186 96 F HA -0.149 4.377 4.527 -0.001 0.000 0.299 96 F C 1.746 177.404 175.800 -0.237 0.000 1.090 96 F CA 0.993 58.871 58.000 -0.203 0.000 1.307 96 F CB 0.015 38.865 39.000 -0.250 0.000 1.019 96 F HN -0.153 nan 8.300 nan 0.000 0.489 97 I N -0.084 120.225 120.570 -0.434 0.000 2.202 97 I HA -0.221 3.948 4.170 -0.001 0.000 0.242 97 I C 2.482 178.343 176.117 -0.426 0.000 1.091 97 I CA 1.285 62.310 61.300 -0.458 0.000 1.368 97 I CB -1.670 36.206 38.000 -0.207 0.000 1.058 97 I HN 0.120 nan 8.210 nan 0.000 0.410 98 S N 0.723 116.192 115.700 -0.385 0.000 2.383 98 S HA -0.230 4.239 4.470 -0.001 0.000 0.229 98 S C 1.989 176.079 174.600 -0.851 0.000 1.030 98 S CA 1.527 59.364 58.200 -0.606 0.000 1.002 98 S CB -0.198 62.706 63.200 -0.494 0.000 0.829 98 S HN 0.311 nan 8.310 nan 0.000 0.467 99 K N 1.942 122.075 120.400 -0.443 0.000 2.026 99 K HA -0.091 4.229 4.320 -0.001 0.000 0.208 99 K C 2.253 178.720 176.600 -0.222 0.000 1.048 99 K CA 1.751 57.930 56.287 -0.179 0.000 0.929 99 K CB -0.376 32.074 32.500 -0.083 0.000 0.713 99 K HN 0.437 nan 8.250 nan 0.000 0.439 100 S N -0.030 115.431 115.700 -0.398 0.000 2.453 100 S HA -0.043 4.427 4.470 -0.001 0.000 0.231 100 S C 1.816 176.268 174.600 -0.246 0.000 1.005 100 S CA 0.689 58.680 58.200 -0.348 0.000 0.949 100 S CB -0.288 62.594 63.200 -0.531 0.000 0.774 100 S HN 0.162 nan 8.310 nan 0.000 0.510 101 I N 0.722 121.118 120.570 -0.291 0.000 2.333 101 I HA -0.017 4.153 4.170 -0.001 0.000 0.246 101 I C 2.177 178.254 176.117 -0.067 0.000 1.106 101 I CA 0.969 62.153 61.300 -0.193 0.000 1.411 101 I CB -1.492 36.366 38.000 -0.237 0.000 1.082 101 I HN 0.208 nan 8.210 nan 0.000 0.420 102 Y N 1.756 122.021 120.300 -0.059 0.000 2.165 102 Y HA -0.190 4.360 4.550 -0.001 0.000 0.286 102 Y C 2.625 178.502 175.900 -0.038 0.000 1.155 102 Y CA 0.913 58.989 58.100 -0.041 0.000 1.164 102 Y CB -0.994 37.440 38.460 -0.043 0.000 0.978 102 Y HN 0.320 nan 8.280 nan 0.000 0.513 103 E N -0.337 119.922 120.200 0.098 0.000 2.152 103 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 103 E C 2.175 178.788 176.600 0.022 0.000 0.983 103 E CA 0.653 57.077 56.400 0.039 0.000 0.818 103 E CB -0.292 29.407 29.700 -0.002 0.000 0.758 103 E HN 0.399 nan 8.360 nan 0.000 0.467 104 L N 0.383 121.614 121.223 0.014 0.000 2.093 104 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 104 L C 2.449 179.350 176.870 0.052 0.000 1.085 104 L CA 0.850 55.708 54.840 0.030 0.000 0.755 104 L CB -0.221 41.860 42.059 0.036 0.000 0.904 104 L HN 0.136 nan 8.230 nan 0.000 0.435 105 A N -0.355 122.503 122.820 0.065 0.000 1.930 105 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 105 A C 2.436 180.042 177.584 0.037 0.000 1.175 105 A CA 1.542 53.617 52.037 0.064 0.000 0.627 105 A CB -0.596 18.463 19.000 0.098 0.000 0.815 105 A HN 0.406 nan 8.150 nan 0.000 0.443 106 A N -0.843 121.998 122.820 0.036 0.000 1.968 106 A HA 0.078 4.398 4.320 -0.001 0.000 0.217 106 A C 2.047 179.632 177.584 0.001 0.000 1.169 106 A CA 1.493 53.538 52.037 0.013 0.000 0.638 106 A CB -0.442 18.567 19.000 0.015 0.000 0.812 106 A HN 0.542 nan 8.150 nan 0.000 0.446 107 L N -0.588 120.641 121.223 0.009 0.000 2.156 107 L HA 0.064 4.404 4.340 -0.001 0.000 0.208 107 L C 2.591 179.459 176.870 -0.003 0.000 1.095 107 L CA 1.762 56.605 54.840 0.004 0.000 0.770 107 L CB -0.519 41.547 42.059 0.012 0.000 0.914 107 L HN 0.322 nan 8.230 nan 0.000 0.439 108 A N -0.984 121.837 122.820 0.002 0.000 1.897 108 A HA -0.152 4.168 4.320 -0.001 0.000 0.215 108 A C 2.165 179.700 177.584 -0.081 0.000 1.181 108 A CA 1.453 53.482 52.037 -0.014 0.000 0.620 108 A CB -0.452 18.559 19.000 0.019 0.000 0.821 108 A HN 0.532 nan 8.150 nan 0.000 0.443 109 E N -0.620 119.534 120.200 -0.077 0.000 2.152 109 E HA -0.173 4.177 4.350 -0.001 0.000 0.192 109 E C 1.988 178.525 176.600 -0.105 0.000 0.983 109 E CA 1.064 57.392 56.400 -0.120 0.000 0.818 109 E CB -0.056 29.602 29.700 -0.070 0.000 0.758 109 E HN 0.793 nan 8.360 nan 0.000 0.467 110 E N 1.086 121.249 120.200 -0.061 0.000 2.072 110 E HA -0.165 4.185 4.350 -0.001 0.000 0.190 110 E C 1.325 177.897 176.600 -0.046 0.000 0.982 110 E CA 0.771 57.145 56.400 -0.043 0.000 0.803 110 E CB 0.200 29.886 29.700 -0.024 0.000 0.755 110 E HN 0.195 nan 8.360 nan 0.000 0.453 111 E N 0.179 120.350 120.200 -0.048 0.000 2.489 111 E HA -0.011 4.339 4.350 -0.001 0.000 0.193 111 E C -0.274 176.291 176.600 -0.059 0.000 1.057 111 E CA -0.022 56.356 56.400 -0.037 0.000 0.866 111 E CB 0.210 29.900 29.700 -0.017 0.000 0.916 111 E HN 0.144 nan 8.360 nan 0.000 0.500 112 K N 1.299 121.622 120.400 -0.129 0.000 3.069 112 K HA -0.177 4.142 4.320 -0.001 0.000 0.267 112 K C -0.436 176.033 176.600 -0.219 0.000 1.082 112 K CA 0.578 56.721 56.287 -0.241 0.000 0.782 112 K CB -0.944 31.503 32.500 -0.088 0.000 1.230 112 K HN 0.082 nan 8.250 nan 0.000 0.488 113 D N 0.197 120.506 120.400 -0.152 0.000 2.483 113 D HA 0.097 4.737 4.640 -0.001 0.000 0.220 113 D C 0.602 176.889 176.300 -0.022 0.000 1.173 113 D CA -0.127 53.859 54.000 -0.023 0.000 0.964 113 D CB 0.040 40.857 40.800 0.029 0.000 1.046 113 D HN 0.162 nan 8.370 nan 0.000 0.517 114 Y N 0.980 121.324 120.300 0.074 0.000 2.293 114 Y HA -0.177 4.373 4.550 -0.001 0.000 0.291 114 Y C 2.603 178.566 175.900 0.104 0.000 1.137 114 Y CA 0.793 58.939 58.100 0.077 0.000 1.202 114 Y CB 0.060 38.556 38.460 0.061 0.000 0.990 114 Y HN 0.293 nan 8.280 nan 0.000 0.537 115 S N -0.722 115.144 115.700 0.277 0.000 2.368 115 S HA -0.184 4.285 4.470 -0.001 0.000 0.225 115 S C 2.042 176.818 174.600 0.292 0.000 1.030 115 S CA 1.888 60.253 58.200 0.275 0.000 0.999 115 S CB -0.586 62.771 63.200 0.261 0.000 0.844 115 S HN 0.480 nan 8.310 nan 0.000 0.459 116 T N 1.569 116.281 114.554 0.263 0.000 2.857 116 T HA -0.014 4.336 4.350 -0.001 0.000 0.266 116 T C 1.900 176.686 174.700 0.143 0.000 1.048 116 T CA 1.148 63.355 62.100 0.178 0.000 1.139 116 T CB -0.182 68.811 68.868 0.208 0.000 0.874 116 T HN 0.175 nan 8.240 nan 0.000 0.455 117 R N 2.045 122.617 120.500 0.120 0.000 2.081 117 R HA 0.105 4.445 4.340 -0.001 0.000 0.235 117 R C 2.314 178.678 176.300 0.106 0.000 1.131 117 R CA 1.703 57.858 56.100 0.091 0.000 0.960 117 R CB -0.967 29.363 30.300 0.049 0.000 0.856 117 R HN 0.340 nan 8.270 nan 0.000 0.436 118 A N -0.504 122.402 122.820 0.144 0.000 1.968 118 A HA -0.075 4.245 4.320 -0.001 0.000 0.217 118 A C 2.064 179.721 177.584 0.121 0.000 1.169 118 A CA 1.174 53.293 52.037 0.136 0.000 0.638 118 A CB -0.778 18.318 19.000 0.161 0.000 0.812 118 A HN 0.508 nan 8.150 nan 0.000 0.446 119 F N 0.502 120.413 119.950 -0.066 0.000 2.146 119 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 119 F C 1.591 177.372 175.800 -0.033 0.000 1.096 119 F CA 1.447 59.337 58.000 -0.184 0.000 1.275 119 F CB -0.277 38.293 39.000 -0.717 0.000 1.008 119 F HN 0.102 nan 8.300 nan 0.000 0.480 120 L N 0.295 121.380 121.223 -0.230 0.000 2.465 120 L HA -0.093 4.247 4.340 -0.001 0.000 0.224 120 L C 2.183 179.049 176.870 -0.005 0.000 1.145 120 L CA 0.933 55.675 54.840 -0.164 0.000 0.834 120 L CB -0.666 41.390 42.059 -0.004 0.000 0.944 120 L HN 0.166 nan 8.230 nan 0.000 0.451 121 E N -0.103 120.096 120.200 -0.000 0.000 2.160 121 E HA -0.284 4.066 4.350 -0.001 0.000 0.195 121 E C 1.936 178.536 176.600 0.001 0.000 0.991 121 E CA 1.370 57.783 56.400 0.023 0.000 0.810 121 E CB -0.199 29.524 29.700 0.039 0.000 0.742 121 E HN 0.460 nan 8.360 nan 0.000 0.466 122 W N -0.575 120.586 121.300 -0.232 0.000 2.358 122 W HA -0.144 4.516 4.660 -0.000 0.000 0.303 122 W C 1.435 177.726 176.519 -0.381 0.000 1.208 122 W CA 1.621 58.759 57.345 -0.346 0.000 1.274 122 W CB -0.326 28.813 29.460 -0.535 0.000 1.138 122 W HN 0.092 nan 8.180 nan 0.000 0.515 123 F N -0.047 119.900 119.950 -0.006 0.000 2.259 123 F HA -0.080 4.446 4.527 -0.001 0.000 0.298 123 F C 2.140 177.832 175.800 -0.180 0.000 1.088 123 F CA 1.278 59.231 58.000 -0.079 0.000 1.358 123 F CB -0.848 38.136 39.000 -0.027 0.000 1.040 123 F HN -0.207 nan 8.300 nan 0.000 0.505 124 I N 0.058 120.647 120.570 0.030 0.000 2.179 124 I HA -0.322 3.848 4.170 -0.001 0.000 0.242 124 I C 2.129 178.204 176.117 -0.070 0.000 1.088 124 I CA 1.249 62.550 61.300 0.002 0.000 1.357 124 I CB -0.513 37.529 38.000 0.070 0.000 1.051 124 I HN 0.137 nan 8.210 nan 0.000 0.409 125 N N 0.390 118.997 118.700 -0.155 0.000 2.244 125 N HA -0.196 4.543 4.740 -0.001 0.000 0.183 125 N C 1.843 177.165 175.510 -0.313 0.000 1.016 125 N CA 1.031 53.952 53.050 -0.216 0.000 0.866 125 N CB -0.239 38.096 38.487 -0.254 0.000 0.980 125 N HN 0.458 nan 8.380 nan 0.000 0.430 126 E N 1.188 121.094 120.200 -0.490 0.000 2.107 126 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 126 E C 1.262 177.706 176.600 -0.260 0.000 0.982 126 E CA 0.880 56.954 56.400 -0.544 0.000 0.809 126 E CB 0.146 29.259 29.700 -0.978 0.000 0.756 126 E HN 0.241 nan 8.360 nan 0.000 0.459 127 Q N 0.442 120.135 119.800 -0.178 0.000 2.291 127 Q HA -0.053 4.286 4.340 -0.001 0.000 0.205 127 Q C 2.368 178.342 176.000 -0.044 0.000 0.970 127 Q CA 0.725 56.471 55.803 -0.096 0.000 0.876 127 Q CB -0.025 28.647 28.738 -0.109 0.000 0.935 127 Q HN 0.240 nan 8.270 nan 0.000 0.455 128 V N 1.039 120.924 119.914 -0.049 0.000 2.343 128 V HA -0.228 3.892 4.120 -0.001 0.000 0.247 128 V C 2.151 178.246 176.094 0.001 0.000 1.051 128 V CA 1.709 64.005 62.300 -0.006 0.000 1.036 128 V CB -0.391 31.423 31.823 -0.016 0.000 0.654 128 V HN 0.352 nan 8.190 nan 0.000 0.451 129 E N -0.458 119.718 120.200 -0.039 0.000 2.072 129 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 129 E C 2.374 178.990 176.600 0.027 0.000 0.985 129 E CA 0.961 57.349 56.400 -0.020 0.000 0.801 129 E CB -0.058 29.603 29.700 -0.065 0.000 0.750 129 E HN 0.592 nan 8.360 nan 0.000 0.452 130 E N 0.808 121.019 120.200 0.018 0.000 2.051 130 E HA -0.207 4.143 4.350 -0.001 0.000 0.192 130 E C 1.999 178.689 176.600 0.151 0.000 0.991 130 E CA 1.030 57.471 56.400 0.070 0.000 0.799 130 E CB -0.052 29.669 29.700 0.034 0.000 0.748 130 E HN 0.346 nan 8.360 nan 0.000 0.449 131 E N 0.392 120.682 120.200 0.149 0.000 2.051 131 E HA -0.142 4.207 4.350 -0.001 0.000 0.192 131 E C 2.028 178.799 176.600 0.285 0.000 0.991 131 E CA 0.908 57.466 56.400 0.263 0.000 0.799 131 E CB -0.090 29.741 29.700 0.218 0.000 0.748 131 E HN 0.172 nan 8.360 nan 0.000 0.449 132 A N 0.699 123.621 122.820 0.171 0.000 2.019 132 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 132 A C 2.208 179.853 177.584 0.101 0.000 1.164 132 A CA 1.598 53.702 52.037 0.112 0.000 0.644 132 A CB -0.403 18.637 19.000 0.066 0.000 0.805 132 A HN 0.192 nan 8.150 nan 0.000 0.449 133 S N -0.761 115.026 115.700 0.144 0.000 2.371 133 S HA -0.092 4.378 4.470 -0.001 0.000 0.224 133 S C 1.868 176.610 174.600 0.237 0.000 1.029 133 S CA 1.526 59.840 58.200 0.191 0.000 0.978 133 S CB -0.334 63.008 63.200 0.238 0.000 0.833 133 S HN 0.295 nan 8.310 nan 0.000 0.466 134 V N 1.647 121.737 119.914 0.294 0.000 2.379 134 V HA -0.021 4.098 4.120 -0.001 0.000 0.245 134 V C 2.489 178.693 176.094 0.184 0.000 1.044 134 V CA 1.876 64.386 62.300 0.350 0.000 1.036 134 V CB -0.621 31.471 31.823 0.448 0.000 0.664 134 V HN 0.385 nan 8.190 nan 0.000 0.453 135 K N 1.168 121.590 120.400 0.037 0.000 2.057 135 K HA -0.195 4.124 4.320 -0.001 0.000 0.207 135 K C 2.148 178.651 176.600 -0.162 0.000 1.049 135 K CA 1.681 57.815 56.287 -0.257 0.000 0.931 135 K CB -0.395 31.909 32.500 -0.327 0.000 0.714 135 K HN 0.367 nan 8.250 nan 0.000 0.440 136 K N 0.179 120.526 120.400 -0.088 0.000 2.063 136 K HA -0.137 4.183 4.320 -0.001 0.000 0.208 136 K C 1.867 178.360 176.600 -0.179 0.000 1.048 136 K CA 1.854 58.074 56.287 -0.111 0.000 0.928 136 K CB -0.146 32.313 32.500 -0.069 0.000 0.713 136 K HN 0.215 nan 8.250 nan 0.000 0.442 137 I N 0.787 121.214 120.570 -0.237 0.000 2.406 137 I HA -0.203 3.966 4.170 -0.001 0.000 0.249 137 I C 2.335 178.194 176.117 -0.430 0.000 1.122 137 I CA 0.409 61.445 61.300 -0.440 0.000 1.431 137 I CB -0.124 37.408 38.000 -0.780 0.000 1.087 137 I HN 0.184 nan 8.210 nan 0.000 0.424 138 L N 0.873 121.924 121.223 -0.286 0.000 2.042 138 L HA -0.261 4.078 4.340 -0.001 0.000 0.210 138 L C 1.987 178.785 176.870 -0.119 0.000 1.076 138 L CA 1.781 56.526 54.840 -0.158 0.000 0.749 138 L CB -0.356 41.660 42.059 -0.072 0.000 0.893 138 L HN 0.253 nan 8.230 nan 0.000 0.432 139 D N -0.232 120.090 120.400 -0.129 0.000 2.219 139 D HA -0.166 4.474 4.640 -0.001 0.000 0.205 139 D C 2.069 178.346 176.300 -0.039 0.000 0.970 139 D CA 1.060 55.014 54.000 -0.077 0.000 0.851 139 D CB 0.022 40.764 40.800 -0.098 0.000 0.943 139 D HN 0.405 nan 8.370 nan 0.000 0.488 140 K N -0.017 120.325 120.400 -0.096 0.000 2.228 140 K HA 0.083 4.403 4.320 -0.001 0.000 0.202 140 K C 2.069 178.692 176.600 0.038 0.000 1.051 140 K CA 0.232 56.490 56.287 -0.048 0.000 0.960 140 K CB 0.224 32.638 32.500 -0.145 0.000 0.743 140 K HN 0.128 nan 8.250 nan 0.000 0.458 141 L N 0.592 121.793 121.223 -0.036 0.000 2.270 141 L HA -0.064 4.275 4.340 -0.001 0.000 0.210 141 L C 2.052 178.943 176.870 0.036 0.000 1.104 141 L CA 0.886 55.722 54.840 -0.007 0.000 0.804 141 L CB -0.073 41.949 42.059 -0.062 0.000 0.937 141 L HN 0.041 nan 8.230 nan 0.000 0.450 142 K N -0.436 119.991 120.400 0.046 0.000 2.155 142 K HA -0.145 4.174 4.320 -0.001 0.000 0.203 142 K C 1.946 178.600 176.600 0.091 0.000 1.052 142 K CA 1.153 57.475 56.287 0.059 0.000 0.948 142 K CB -0.077 32.455 32.500 0.053 0.000 0.728 142 K HN 0.088 nan 8.250 nan 0.000 0.448 143 F N 0.929 120.858 119.950 -0.035 0.000 2.451 143 F HA -0.017 4.510 4.527 -0.001 0.000 0.299 143 F C 0.574 176.363 175.800 -0.019 0.000 1.101 143 F CA 0.400 58.383 58.000 -0.028 0.000 1.436 143 F CB 0.276 39.253 39.000 -0.039 0.000 1.074 143 F HN -0.173 nan 8.300 nan 0.000 0.553 144 A N 0.175 123.017 122.820 0.035 0.000 3.159 144 A HA 0.326 4.646 4.320 -0.001 0.000 0.330 144 A C 1.043 178.620 177.584 -0.012 0.000 1.032 144 A CA -0.600 51.425 52.037 -0.019 0.000 0.841 144 A CB -0.006 19.027 19.000 0.056 0.000 1.093 144 A HN 0.266 nan 8.150 nan 0.000 0.478 145 K N 0.141 120.519 120.400 -0.038 0.000 1.980 145 K HA -0.033 4.287 4.320 -0.001 0.000 0.208 145 K C -0.184 176.409 176.600 -0.012 0.000 1.043 145 K CA 1.237 57.514 56.287 -0.016 0.000 0.938 145 K CB 0.126 32.612 32.500 -0.022 0.000 0.724 145 K HN 0.456 nan 8.250 nan 0.000 0.438 146 D N 0.412 120.796 120.400 -0.028 0.000 2.894 146 D HA 0.062 4.701 4.640 -0.001 0.000 0.273 146 D C -0.876 175.411 176.300 -0.023 0.000 1.328 146 D CA 0.198 54.186 54.000 -0.020 0.000 0.845 146 D CB 0.938 41.725 40.800 -0.022 0.000 1.072 146 D HN -0.100 nan 8.370 nan 0.000 0.484 147 S N 1.122 116.812 115.700 -0.018 0.000 2.653 147 S HA 0.366 4.836 4.470 -0.001 0.000 0.272 147 S C -2.027 172.585 174.600 0.020 0.000 1.221 147 S CA -1.413 56.781 58.200 -0.011 0.000 1.149 147 S CB 1.300 64.482 63.200 -0.029 0.000 1.029 147 S HN -0.176 nan 8.310 nan 0.000 0.481 148 P HA 0.015 nan 4.420 nan 0.000 0.229 148 P C 0.913 178.261 177.300 0.080 0.000 1.160 148 P CA 0.593 63.722 63.100 0.049 0.000 0.777 148 P CB 0.257 31.972 31.700 0.026 0.000 0.814 149 Q N -0.505 119.326 119.800 0.051 0.000 2.079 149 Q HA -0.044 4.296 4.340 -0.001 0.000 0.200 149 Q C 2.023 178.104 176.000 0.135 0.000 0.974 149 Q CA 1.309 57.151 55.803 0.064 0.000 0.840 149 Q CB -0.779 27.971 28.738 0.020 0.000 0.898 149 Q HN 0.280 nan 8.270 nan 0.000 0.430 150 I N -0.357 120.276 120.570 0.106 0.000 2.617 150 I HA -0.148 4.022 4.170 -0.001 0.000 0.256 150 I C 1.822 178.020 176.117 0.135 0.000 1.167 150 I CA 0.275 61.647 61.300 0.120 0.000 1.469 150 I CB -0.072 37.994 38.000 0.110 0.000 1.098 150 I HN 0.168 nan 8.210 nan 0.000 0.436 151 L N 0.393 121.697 121.223 0.136 0.000 2.141 151 L HA -0.180 4.159 4.340 -0.001 0.000 0.209 151 L C 2.231 179.219 176.870 0.197 0.000 1.094 151 L CA 1.714 56.642 54.840 0.147 0.000 0.763 151 L CB -0.615 41.499 42.059 0.092 0.000 0.908 151 L HN 0.154 nan 8.230 nan 0.000 0.437 152 F N -0.517 119.471 119.950 0.062 0.000 2.146 152 F HA -0.197 4.330 4.527 -0.001 0.000 0.298 152 F C 2.229 178.060 175.800 0.052 0.000 1.096 152 F CA 1.723 59.758 58.000 0.058 0.000 1.275 152 F CB -0.099 38.922 39.000 0.035 0.000 1.008 152 F HN 0.028 nan 8.300 nan 0.000 0.480 153 M N -0.561 119.146 119.600 0.178 0.000 2.394 153 M HA -0.121 4.359 4.480 -0.001 0.000 0.264 153 M C 2.091 178.368 176.300 -0.039 0.000 1.073 153 M CA 1.044 56.382 55.300 0.063 0.000 1.111 153 M CB -0.304 32.368 32.600 0.120 0.000 1.401 153 M HN 0.247 nan 8.290 nan 0.000 0.448 154 L N -0.104 121.110 121.223 -0.015 0.000 2.109 154 L HA -0.203 4.137 4.340 -0.001 0.000 0.207 154 L C 1.946 178.674 176.870 -0.237 0.000 1.086 154 L CA 1.187 55.964 54.840 -0.105 0.000 0.760 154 L CB -0.360 41.692 42.059 -0.011 0.000 0.910 154 L HN 0.248 nan 8.230 nan 0.000 0.437 155 D N 0.007 120.354 120.400 -0.088 0.000 2.144 155 D HA -0.248 4.391 4.640 -0.001 0.000 0.199 155 D C 2.211 178.375 176.300 -0.227 0.000 0.984 155 D CA 1.214 55.141 54.000 -0.123 0.000 0.834 155 D CB 0.139 40.939 40.800 -0.000 0.000 0.955 155 D HN 0.025 nan 8.370 nan 0.000 0.465 156 K N 0.057 120.305 120.400 -0.254 0.000 2.155 156 K HA -0.107 4.213 4.320 -0.001 0.000 0.203 156 K C 1.882 178.392 176.600 -0.150 0.000 1.052 156 K CA 0.928 57.091 56.287 -0.207 0.000 0.948 156 K CB 0.090 32.465 32.500 -0.208 0.000 0.728 156 K HN 0.225 nan 8.250 nan 0.000 0.448 157 E N 0.386 120.486 120.200 -0.166 0.000 2.107 157 E HA -0.114 4.236 4.350 -0.001 0.000 0.191 157 E C 1.841 178.357 176.600 -0.140 0.000 0.982 157 E CA 0.805 57.120 56.400 -0.140 0.000 0.809 157 E CB 0.089 29.699 29.700 -0.150 0.000 0.756 157 E HN 0.291 nan 8.360 nan 0.000 0.459 158 L N 1.033 122.112 121.223 -0.240 0.000 2.478 158 L HA -0.035 4.305 4.340 -0.001 0.000 0.223 158 L C 2.417 179.277 176.870 -0.016 0.000 1.140 158 L CA 0.479 55.215 54.840 -0.173 0.000 0.842 158 L CB -0.250 41.456 42.059 -0.590 0.000 0.953 158 L HN 0.128 nan 8.230 nan 0.000 0.452 159 S N -0.015 115.642 115.700 -0.071 0.000 2.481 159 S HA -0.042 4.428 4.470 -0.001 0.000 0.231 159 S C 2.106 176.699 174.600 -0.011 0.000 0.996 159 S CA 0.584 58.767 58.200 -0.028 0.000 0.942 159 S CB -0.067 63.102 63.200 -0.051 0.000 0.768 159 S HN 0.330 nan 8.310 nan 0.000 0.520 160 A N 1.786 124.599 122.820 -0.012 0.000 1.972 160 A HA 0.055 4.375 4.320 -0.001 0.000 0.219 160 A C 1.582 179.162 177.584 -0.008 0.000 1.169 160 A CA 0.658 52.689 52.037 -0.010 0.000 0.635 160 A CB -0.437 18.556 19.000 -0.012 0.000 0.810 160 A HN 0.548 nan 8.150 nan 0.000 0.446 161 R N 0.200 120.708 120.500 0.012 0.000 2.234 161 R HA 0.515 4.854 4.340 -0.001 0.000 0.324 161 R C -0.793 175.476 176.300 -0.051 0.000 1.054 161 R CA 0.362 56.431 56.100 -0.051 0.000 0.912 161 R CB 0.436 30.653 30.300 -0.137 0.000 1.030 161 R HN 0.335 nan 8.270 nan 0.000 0.455 162 A N 6.010 128.791 122.820 -0.064 0.000 2.454 162 A HA 0.624 4.944 4.320 -0.001 0.000 0.302 162 A C -2.561 174.989 177.584 -0.057 0.000 1.079 162 A CA -1.779 50.234 52.037 -0.039 0.000 0.731 162 A CB 1.504 20.494 19.000 -0.017 0.000 1.299 162 A HN 0.596 nan 8.150 nan 0.000 0.413 163 P HA 0.185 nan 4.420 nan 0.000 0.269 163 P C -0.279 176.999 177.300 -0.037 0.000 1.209 163 P CA 0.180 63.255 63.100 -0.041 0.000 0.776 163 P CB 0.867 32.560 31.700 -0.011 0.000 0.876 164 K N 0.906 121.278 120.400 -0.046 0.000 2.348 164 K HA 0.062 4.382 4.320 -0.001 0.000 0.194 164 K C 1.768 178.348 176.600 -0.034 0.000 1.052 164 K CA 0.059 56.322 56.287 -0.040 0.000 1.004 164 K CB -0.102 32.369 32.500 -0.048 0.000 0.873 164 K HN 0.182 nan 8.250 nan 0.000 0.523 165 L N 1.982 123.183 121.223 -0.037 0.000 2.044 165 L HA -0.016 4.323 4.340 -0.001 0.000 0.205 165 L C -1.289 175.567 176.870 -0.024 0.000 1.075 165 L CA 1.552 56.372 54.840 -0.035 0.000 0.747 165 L CB -0.660 41.372 42.059 -0.045 0.000 0.903 165 L HN -0.037 nan 8.230 nan 0.000 0.435 166 P HA -0.159 nan 4.420 nan 0.000 0.216 166 P C 1.182 178.480 177.300 -0.003 0.000 1.154 166 P CA 1.897 64.994 63.100 -0.005 0.000 0.865 166 P CB -0.344 31.360 31.700 0.007 0.000 0.789 167 G N -1.823 106.974 108.800 -0.006 0.000 3.210 167 G HA2 0.049 4.009 3.960 -0.001 0.000 0.220 167 G HA3 0.049 4.009 3.960 -0.001 0.000 0.220 167 G C 0.966 175.861 174.900 -0.008 0.000 1.200 167 G CA 0.083 45.180 45.100 -0.005 0.000 0.834 167 G HN 0.247 nan 8.290 nan 0.000 0.524 168 L N -0.565 120.652 121.223 -0.011 0.000 2.685 168 L HA 0.299 4.639 4.340 -0.001 0.000 0.235 168 L C 0.564 177.427 176.870 -0.012 0.000 1.070 168 L CA -0.344 54.488 54.840 -0.013 0.000 0.888 168 L CB -0.000 42.048 42.059 -0.019 0.000 1.203 168 L HN -0.006 nan 8.230 nan 0.000 0.499 169 L N 0.476 121.692 121.223 -0.011 0.000 2.505 169 L HA 0.177 4.517 4.340 -0.001 0.000 0.226 169 L C 0.750 177.617 176.870 -0.005 0.000 1.211 169 L CA -0.164 54.670 54.840 -0.010 0.000 0.828 169 L CB -0.143 41.910 42.059 -0.010 0.000 1.331 169 L HN 0.172 nan 8.230 nan 0.000 0.513 170 M N 0.366 119.964 119.600 -0.004 0.000 2.250 170 M HA 0.223 4.703 4.480 -0.001 0.000 0.337 170 M C -0.461 175.841 176.300 0.003 0.000 1.161 170 M CA 0.303 55.602 55.300 -0.001 0.000 1.088 170 M CB 0.158 32.758 32.600 -0.000 0.000 1.639 170 M HN 0.441 nan 8.290 nan 0.000 0.447 171 Q N 1.403 121.205 119.800 0.004 0.000 2.399 171 Q HA 0.911 5.250 4.340 -0.001 0.000 0.276 171 Q C -0.743 175.261 176.000 0.008 0.000 1.098 171 Q CA -0.136 55.670 55.803 0.006 0.000 0.827 171 Q CB 2.717 31.458 28.738 0.005 0.000 1.386 171 Q HN 1.026 nan 8.270 nan 0.000 0.443 172 G N 0.000 108.806 108.800 0.010 0.000 5.446 172 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 172 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 172 G CA 0.000 45.106 45.100 0.011 0.000 0.502 172 G HN 0.000 nan 8.290 nan 0.000 0.925