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 1kqo_1_B DATA FIRST_RESID 5 DATA SEQUENCE EKTEVVLLAC GSFNPITNMH LRLFELAKDY MNGTGRYTVV KGIISPVGDA DATA SEQUENCE YKKKGLIPAY HRVIMAELAT KNSKWVEVDT WESLQKEWKE TLKVLRHHQE DATA SEQUENCE KLEAXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXAVPKVKLL DATA SEQUENCE CGADLLESFA VPNLWKSEDI TQIVANYGLI CVTRAGNDAQ KFIYESDVLW DATA SEQUENCE KHRSNIHVVN EWIANDISST KIRRALRRGQ SIRYLVPDLV QEYIEKHNLY DATA SEQUENCE SSESEDRNAG VILAPLQRNT A 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.569 176.600 -0.052 0.000 1.382 5 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 5 E CB 0.000 29.679 29.700 -0.036 0.000 0.812 6 K N 1.466 121.835 120.400 -0.052 0.000 2.258 6 K HA 0.401 4.660 4.320 -0.102 0.000 0.264 6 K C -0.276 176.305 176.600 -0.032 0.000 1.007 6 K CA 0.334 56.580 56.287 -0.069 0.000 0.941 6 K CB 0.491 32.964 32.500 -0.045 0.000 0.966 6 K HN 0.040 nan 8.250 nan 0.000 0.480 7 T N 2.553 117.090 114.554 -0.027 0.000 2.806 7 T HA 0.114 4.402 4.350 -0.102 0.000 0.290 7 T C -0.231 174.555 174.700 0.142 0.000 0.966 7 T CA -0.602 61.537 62.100 0.064 0.000 1.060 7 T CB 0.712 69.646 68.868 0.109 0.000 0.927 7 T HN 0.387 nan 8.240 nan 0.000 0.485 8 E N 1.266 121.528 120.200 0.103 0.000 2.349 8 E HA 0.526 4.815 4.350 -0.102 0.000 0.265 8 E C -0.556 176.116 176.600 0.120 0.000 1.064 8 E CA -0.649 55.811 56.400 0.100 0.000 0.886 8 E CB 1.651 31.392 29.700 0.067 0.000 1.036 8 E HN 0.346 nan 8.360 nan 0.000 0.413 9 V N 1.149 121.129 119.914 0.110 0.000 3.048 9 V HA 0.389 4.448 4.120 -0.102 0.000 0.303 9 V C -1.575 174.590 176.094 0.117 0.000 1.214 9 V CA -0.695 61.665 62.300 0.101 0.000 0.984 9 V CB 2.196 34.053 31.823 0.057 0.000 1.054 9 V HN 0.383 nan 8.190 nan 0.000 0.430 10 V N 6.767 126.756 119.914 0.126 0.000 2.357 10 V HA 0.474 4.533 4.120 -0.102 0.000 0.284 10 V C 0.053 176.244 176.094 0.161 0.000 1.018 10 V CA -0.542 61.849 62.300 0.153 0.000 0.841 10 V CB 1.360 33.261 31.823 0.130 0.000 0.991 10 V HN 0.794 nan 8.190 nan 0.000 0.437 11 L N 5.900 127.260 121.223 0.227 0.000 2.313 11 L HA 0.407 4.686 4.340 -0.102 0.000 0.282 11 L C -0.441 176.574 176.870 0.241 0.000 1.092 11 L CA -0.272 54.710 54.840 0.236 0.000 0.831 11 L CB 1.004 43.276 42.059 0.355 0.000 1.159 11 L HN 0.454 nan 8.230 nan 0.000 0.442 12 L N 4.661 125.965 121.223 0.136 0.000 2.319 12 L HA 0.685 4.964 4.340 -0.102 0.000 0.281 12 L C -0.268 176.653 176.870 0.085 0.000 1.005 12 L CA -0.333 54.556 54.840 0.080 0.000 0.828 12 L CB 1.433 43.480 42.059 -0.021 0.000 1.227 12 L HN 0.576 nan 8.230 nan 0.000 0.415 13 A N 5.116 128.031 122.820 0.157 0.000 2.328 13 A HA 0.573 4.832 4.320 -0.102 0.000 0.318 13 A C -0.380 177.355 177.584 0.252 0.000 1.347 13 A CA -0.440 51.697 52.037 0.168 0.000 0.842 13 A CB 0.076 19.177 19.000 0.170 0.000 1.148 13 A HN 0.772 nan 8.150 nan 0.000 0.499 14 C N 2.065 121.468 119.300 0.173 0.000 2.527 14 C HA 0.820 5.218 4.460 -0.102 0.000 0.396 14 C C 1.163 176.244 174.990 0.151 0.000 1.289 14 C CA 0.726 59.849 59.018 0.175 0.000 2.047 14 C CB 0.067 27.861 27.740 0.090 0.000 2.568 14 C HN 1.112 nan 8.230 nan 0.000 0.573 15 G N 1.660 110.572 108.800 0.187 0.000 2.548 15 G HA2 0.437 4.335 3.960 -0.102 0.000 0.301 15 G HA3 0.437 4.335 3.960 -0.102 0.000 0.301 15 G C 0.150 174.908 174.900 -0.237 0.000 1.349 15 G CA -0.087 44.829 45.100 -0.305 0.000 0.792 15 G HN 0.477 nan 8.290 nan 0.000 0.481 16 S N -0.958 114.504 115.700 -0.397 0.000 2.456 16 S HA 0.183 4.592 4.470 -0.102 0.000 0.224 16 S C 0.563 175.142 174.600 -0.034 0.000 1.035 16 S CA 0.232 58.361 58.200 -0.118 0.000 0.940 16 S CB -0.335 62.840 63.200 -0.041 0.000 0.799 16 S HN 0.819 nan 8.310 nan 0.000 0.508 17 F N 2.059 121.921 119.950 -0.146 0.000 2.738 17 F HA -0.181 4.285 4.527 -0.101 0.000 0.232 17 F C 0.334 176.096 175.800 -0.062 0.000 1.025 17 F CA 0.005 57.864 58.000 -0.236 0.000 0.895 17 F CB -1.953 36.893 39.000 -0.256 0.000 0.839 17 F HN 0.162 nan 8.300 nan 0.000 0.850 18 N N 2.078 120.806 118.700 0.046 0.000 2.990 18 N HA 0.350 5.029 4.740 -0.102 0.000 0.288 18 N C -2.651 172.851 175.510 -0.013 0.000 1.624 18 N CA -1.987 51.138 53.050 0.125 0.000 0.961 18 N CB 0.991 39.548 38.487 0.117 0.000 1.259 18 N HN 0.110 nan 8.380 nan 0.000 0.489 19 P HA 0.321 nan 4.420 nan 0.000 0.288 19 P C -0.024 177.368 177.300 0.153 0.000 1.297 19 P CA -0.772 62.415 63.100 0.145 0.000 0.864 19 P CB 1.875 33.690 31.700 0.192 0.000 1.237 20 I N 0.708 121.387 120.570 0.181 0.000 2.836 20 I HA 0.199 4.308 4.170 -0.102 0.000 0.285 20 I C 0.231 176.541 176.117 0.322 0.000 1.174 20 I CA 0.814 62.276 61.300 0.270 0.000 1.405 20 I CB 0.679 38.775 38.000 0.160 0.000 1.385 20 I HN 0.553 nan 8.210 nan 0.000 0.594 21 T N 1.847 116.704 114.554 0.506 0.000 2.838 21 T HA 0.346 4.635 4.350 -0.102 0.000 0.292 21 T C 0.611 175.412 174.700 0.169 0.000 1.113 21 T CA -0.869 61.362 62.100 0.219 0.000 1.008 21 T CB 1.145 70.066 68.868 0.090 0.000 1.259 21 T HN 0.575 nan 8.240 nan 0.000 0.520 22 N N 0.198 118.954 118.700 0.095 0.000 2.272 22 N HA -0.095 4.583 4.740 -0.102 0.000 0.185 22 N C 1.667 177.215 175.510 0.064 0.000 1.014 22 N CA 0.964 54.067 53.050 0.088 0.000 0.870 22 N CB -0.528 38.005 38.487 0.076 0.000 0.975 22 N HN 0.578 nan 8.380 nan 0.000 0.433 23 M N 0.575 120.166 119.600 -0.015 0.000 2.117 23 M HA -0.150 4.268 4.480 -0.102 0.000 0.262 23 M C 1.449 177.696 176.300 -0.088 0.000 1.065 23 M CA 1.627 56.867 55.300 -0.101 0.000 1.114 23 M CB -0.494 31.975 32.600 -0.218 0.000 1.361 23 M HN 0.235 nan 8.290 nan 0.000 0.408 24 H N 0.360 119.498 119.070 0.113 0.000 2.353 24 H HA -0.077 4.420 4.556 -0.099 0.000 0.300 24 H C 2.269 177.745 175.328 0.246 0.000 1.090 24 H CA 1.632 57.792 56.048 0.186 0.000 1.327 24 H CB -0.577 29.400 29.762 0.358 0.000 1.383 24 H HN 0.419 nan 8.280 nan 0.000 0.508 25 L N 0.400 121.822 121.223 0.332 0.000 2.017 25 L HA -0.174 4.104 4.340 -0.102 0.000 0.208 25 L C 2.799 179.836 176.870 0.278 0.000 1.073 25 L CA 1.190 56.204 54.840 0.290 0.000 0.745 25 L CB -0.368 41.785 42.059 0.157 0.000 0.894 25 L HN 0.114 nan 8.230 nan 0.000 0.432 26 R N 0.660 121.267 120.500 0.179 0.000 2.159 26 R HA -0.185 4.094 4.340 -0.102 0.000 0.237 26 R C 2.039 178.413 176.300 0.124 0.000 1.131 26 R CA 1.312 57.496 56.100 0.141 0.000 0.982 26 R CB -0.721 29.626 30.300 0.079 0.000 0.868 26 R HN 0.192 nan 8.270 nan 0.000 0.453 27 L N -0.470 120.801 121.223 0.080 0.000 2.083 27 L HA -0.047 4.232 4.340 -0.102 0.000 0.209 27 L C 1.746 178.591 176.870 -0.041 0.000 1.083 27 L CA 1.733 56.552 54.840 -0.035 0.000 0.752 27 L CB -0.530 41.461 42.059 -0.114 0.000 0.899 27 L HN 0.187 nan 8.230 nan 0.000 0.433 28 F N -0.278 119.751 119.950 0.132 0.000 2.113 28 F HA -0.163 4.303 4.527 -0.101 0.000 0.297 28 F C 2.492 178.553 175.800 0.434 0.000 1.103 28 F CA 1.300 59.432 58.000 0.219 0.000 1.248 28 F CB -0.381 38.601 39.000 -0.029 0.000 0.999 28 F HN 0.065 nan 8.300 nan 0.000 0.475 29 E N 0.541 121.070 120.200 0.549 0.000 2.070 29 E HA -0.239 4.050 4.350 -0.102 0.000 0.197 29 E C 2.424 179.173 176.600 0.249 0.000 1.004 29 E CA 1.252 57.903 56.400 0.418 0.000 0.805 29 E CB -0.935 28.938 29.700 0.287 0.000 0.744 29 E HN 0.420 nan 8.360 nan 0.000 0.451 30 L N 0.362 121.695 121.223 0.183 0.000 1.994 30 L HA -0.175 4.104 4.340 -0.102 0.000 0.208 30 L C 2.547 179.496 176.870 0.131 0.000 1.071 30 L CA 1.292 56.204 54.840 0.120 0.000 0.745 30 L CB -0.476 41.614 42.059 0.053 0.000 0.892 30 L HN 0.088 nan 8.230 nan 0.000 0.431 31 A N -0.323 122.567 122.820 0.117 0.000 1.908 31 A HA -0.279 3.979 4.320 -0.102 0.000 0.218 31 A C 2.367 180.051 177.584 0.167 0.000 1.181 31 A CA 2.093 54.200 52.037 0.116 0.000 0.627 31 A CB -0.478 18.557 19.000 0.059 0.000 0.818 31 A HN 0.349 nan 8.150 nan 0.000 0.445 32 K N -0.635 119.877 120.400 0.187 0.000 2.025 32 K HA -0.190 4.069 4.320 -0.102 0.000 0.207 32 K C 1.446 178.042 176.600 -0.006 0.000 1.049 32 K CA 1.617 57.921 56.287 0.029 0.000 0.933 32 K CB -0.240 32.122 32.500 -0.230 0.000 0.714 32 K HN 0.348 nan 8.250 nan 0.000 0.438 33 D N -0.239 120.184 120.400 0.038 0.000 2.123 33 D HA -0.204 4.375 4.640 -0.102 0.000 0.196 33 D C 1.698 178.029 176.300 0.052 0.000 0.992 33 D CA 1.136 55.155 54.000 0.033 0.000 0.833 33 D CB -0.354 40.488 40.800 0.069 0.000 0.954 33 D HN 0.307 nan 8.370 nan 0.000 0.455 34 Y N 0.881 121.181 120.300 0.001 0.000 2.089 34 Y HA -0.220 4.269 4.550 -0.103 0.000 0.282 34 Y C 2.247 178.135 175.900 -0.019 0.000 1.139 34 Y CA 1.549 59.649 58.100 0.000 0.000 1.123 34 Y CB -0.230 38.225 38.460 -0.007 0.000 0.980 34 Y HN -0.182 nan 8.280 nan 0.000 0.493 35 M N 0.662 120.234 119.600 -0.047 0.000 2.065 35 M HA -0.253 4.166 4.480 -0.102 0.000 0.259 35 M C 1.804 178.055 176.300 -0.082 0.000 1.069 35 M CA 1.604 56.809 55.300 -0.158 0.000 1.110 35 M CB -1.486 31.040 32.600 -0.123 0.000 1.328 35 M HN 0.375 nan 8.290 nan 0.000 0.405 36 N N 0.350 119.012 118.700 -0.063 0.000 2.244 36 N HA -0.065 4.614 4.740 -0.102 0.000 0.183 36 N C 1.791 177.255 175.510 -0.075 0.000 1.016 36 N CA 1.495 54.515 53.050 -0.050 0.000 0.866 36 N CB -0.674 37.769 38.487 -0.074 0.000 0.980 36 N HN 0.490 nan 8.380 nan 0.000 0.430 37 G N 0.142 108.873 108.800 -0.115 0.000 2.471 37 G HA2 -0.210 3.689 3.960 -0.102 0.000 0.219 37 G HA3 -0.210 3.689 3.960 -0.102 0.000 0.219 37 G C 1.521 176.329 174.900 -0.152 0.000 1.125 37 G CA 1.503 46.532 45.100 -0.118 0.000 0.775 37 G HN 0.486 nan 8.290 nan 0.000 0.548 38 T N -2.478 111.949 114.554 -0.212 0.000 3.035 38 T HA 0.278 4.567 4.350 -0.102 0.000 0.268 38 T C 2.171 176.804 174.700 -0.111 0.000 1.109 38 T CA 1.031 63.025 62.100 -0.177 0.000 1.119 38 T CB -0.181 68.597 68.868 -0.151 0.000 0.900 38 T HN 1.265 nan 8.240 nan 0.000 0.503 39 G N 2.730 111.475 108.800 -0.091 0.000 2.245 39 G HA2 -0.374 3.524 3.960 -0.102 0.000 0.264 39 G HA3 -0.374 3.524 3.960 -0.102 0.000 0.264 39 G C 0.921 175.751 174.900 -0.118 0.000 0.985 39 G CA 0.360 45.409 45.100 -0.084 0.000 0.625 39 G HN 0.809 nan 8.290 nan 0.000 0.536 40 R N -1.073 119.311 120.500 -0.194 0.000 2.507 40 R HA 0.610 4.889 4.340 -0.102 0.000 0.298 40 R C -0.065 175.916 176.300 -0.531 0.000 0.999 40 R CA -0.310 55.577 56.100 -0.354 0.000 1.082 40 R CB 0.146 30.180 30.300 -0.443 0.000 1.246 40 R HN 0.405 nan 8.270 nan 0.000 0.553 41 Y N -0.606 119.651 120.300 -0.072 0.000 2.597 41 Y HA 0.417 4.906 4.550 -0.101 0.000 0.340 41 Y C -0.440 175.426 175.900 -0.056 0.000 1.097 41 Y CA -1.141 56.925 58.100 -0.057 0.000 1.037 41 Y CB 2.865 41.282 38.460 -0.072 0.000 1.305 41 Y HN -0.175 nan 8.280 nan 0.000 0.463 42 T N 1.845 116.492 114.554 0.155 0.000 2.965 42 T HA 0.337 4.625 4.350 -0.102 0.000 0.306 42 T C -1.192 173.541 174.700 0.056 0.000 0.991 42 T CA -0.612 61.524 62.100 0.060 0.000 1.001 42 T CB 0.986 69.872 68.868 0.031 0.000 0.984 42 T HN 0.310 nan 8.240 nan 0.000 0.446 43 V N 4.884 124.804 119.914 0.009 0.000 2.387 43 V HA 0.100 4.158 4.120 -0.102 0.000 0.260 43 V C 1.571 177.682 176.094 0.029 0.000 1.054 43 V CA 0.017 62.332 62.300 0.026 0.000 0.967 43 V CB 0.713 32.524 31.823 -0.020 0.000 1.036 43 V HN 0.871 nan 8.190 nan 0.000 0.481 44 V N 2.018 121.991 119.914 0.099 0.000 3.354 44 V HA 0.399 4.458 4.120 -0.102 0.000 0.258 44 V C 0.626 176.841 176.094 0.201 0.000 1.159 44 V CA 0.792 63.158 62.300 0.109 0.000 1.125 44 V CB -0.218 31.657 31.823 0.086 0.000 0.774 44 V HN 0.735 nan 8.190 nan 0.000 0.464 45 K N -0.521 120.056 120.400 0.295 0.000 2.610 45 K HA 0.543 4.802 4.320 -0.102 0.000 0.278 45 K C -0.967 175.822 176.600 0.316 0.000 0.964 45 K CA -0.004 56.481 56.287 0.330 0.000 0.859 45 K CB 2.034 34.628 32.500 0.157 0.000 1.434 45 K HN 0.328 nan 8.250 nan 0.000 0.410 46 G N 3.012 111.827 108.800 0.026 0.000 2.478 46 G HA2 0.646 4.544 3.960 -0.102 0.000 0.317 46 G HA3 0.646 4.544 3.960 -0.102 0.000 0.317 46 G C -0.897 173.769 174.900 -0.390 0.000 1.259 46 G CA -0.564 44.357 45.100 -0.298 0.000 0.933 46 G HN 0.404 nan 8.290 nan 0.000 0.478 47 I N 2.668 123.148 120.570 -0.150 0.000 2.418 47 I HA 0.341 4.449 4.170 -0.102 0.000 0.287 47 I C -0.352 175.704 176.117 -0.101 0.000 1.008 47 I CA -0.616 60.585 61.300 -0.165 0.000 1.104 47 I CB 2.143 40.082 38.000 -0.102 0.000 1.264 47 I HN 0.224 nan 8.210 nan 0.000 0.438 48 I N 4.886 125.312 120.570 -0.240 0.000 2.315 48 I HA 0.180 4.289 4.170 -0.102 0.000 0.291 48 I C 0.280 176.247 176.117 -0.250 0.000 1.006 48 I CA 0.018 61.156 61.300 -0.271 0.000 1.265 48 I CB 1.591 39.270 38.000 -0.535 0.000 1.387 48 I HN 0.481 nan 8.210 nan 0.000 0.475 49 S N 8.569 124.185 115.700 -0.139 0.000 2.406 49 S HA 0.452 4.861 4.470 -0.102 0.000 0.224 49 S C -2.468 172.161 174.600 0.049 0.000 1.426 49 S CA -1.611 56.565 58.200 -0.040 0.000 1.179 49 S CB 0.388 63.585 63.200 -0.005 0.000 1.042 49 S HN 0.230 nan 8.310 nan 0.000 0.479 50 P HA 0.002 nan 4.420 nan 0.000 0.265 50 P C -0.214 177.137 177.300 0.085 0.000 1.187 50 P CA -0.147 63.042 63.100 0.148 0.000 0.766 50 P CB 0.539 32.267 31.700 0.047 0.000 0.820 51 V N 3.867 123.828 119.914 0.079 0.000 2.686 51 V HA 0.369 4.428 4.120 -0.102 0.000 0.295 51 V C 0.977 177.089 176.094 0.029 0.000 1.055 51 V CA 0.294 62.587 62.300 -0.013 0.000 1.050 51 V CB 0.588 32.325 31.823 -0.143 0.000 0.984 51 V HN 0.736 nan 8.190 nan 0.000 0.482 52 G N 3.626 112.435 108.800 0.014 0.000 2.569 52 G HA2 0.115 4.014 3.960 -0.102 0.000 0.249 52 G HA3 0.115 4.014 3.960 -0.102 0.000 0.249 52 G C 0.479 175.452 174.900 0.121 0.000 1.216 52 G CA -0.215 44.905 45.100 0.033 0.000 0.845 52 G HN 0.815 nan 8.290 nan 0.000 0.568 53 D N 1.102 121.557 120.400 0.092 0.000 2.351 53 D HA -0.107 4.472 4.640 -0.102 0.000 0.216 53 D C 2.414 178.792 176.300 0.130 0.000 0.968 53 D CA 1.109 55.173 54.000 0.107 0.000 0.899 53 D CB -0.061 40.781 40.800 0.069 0.000 0.907 53 D HN 0.423 nan 8.370 nan 0.000 0.514 54 A N -0.127 122.784 122.820 0.152 0.000 2.216 54 A HA -0.180 4.078 4.320 -0.102 0.000 0.214 54 A C 1.809 179.532 177.584 0.231 0.000 1.160 54 A CA 0.387 52.524 52.037 0.166 0.000 0.725 54 A CB -0.645 18.454 19.000 0.166 0.000 0.784 54 A HN 0.231 nan 8.150 nan 0.000 0.472 55 Y N 0.266 120.639 120.300 0.121 0.000 2.242 55 Y HA -0.100 4.388 4.550 -0.103 0.000 0.291 55 Y C 0.948 176.752 175.900 -0.161 0.000 1.137 55 Y CA 1.712 59.774 58.100 -0.064 0.000 1.181 55 Y CB 0.249 38.754 38.460 0.075 0.000 0.989 55 Y HN 0.382 nan 8.280 nan 0.000 0.527 56 K N 0.350 120.722 120.400 -0.046 0.000 3.341 56 K HA -0.275 3.983 4.320 -0.102 0.000 0.305 56 K C 0.146 176.618 176.600 -0.212 0.000 1.270 56 K CA 1.051 57.260 56.287 -0.130 0.000 0.897 56 K CB -1.944 30.460 32.500 -0.159 0.000 1.264 56 K HN 0.514 nan 8.250 nan 0.000 0.468 57 K N 2.407 122.659 120.400 -0.247 0.000 2.485 57 K HA 0.023 4.282 4.320 -0.102 0.000 0.277 57 K C 0.303 176.853 176.600 -0.083 0.000 0.990 57 K CA 0.120 56.276 56.287 -0.218 0.000 0.994 57 K CB 0.509 32.977 32.500 -0.054 0.000 0.906 57 K HN 0.097 nan 8.250 nan 0.000 0.488 58 K N 2.303 122.654 120.400 -0.082 0.000 2.485 58 K HA -0.040 4.218 4.320 -0.102 0.000 0.277 58 K C 0.718 177.319 176.600 0.001 0.000 0.990 58 K CA 1.259 57.522 56.287 -0.040 0.000 0.994 58 K CB 0.098 32.573 32.500 -0.042 0.000 0.906 58 K HN 0.867 nan 8.250 nan 0.000 0.488 59 G N 2.839 111.651 108.800 0.019 0.000 2.220 59 G HA2 -0.299 3.600 3.960 -0.102 0.000 0.269 59 G HA3 -0.299 3.600 3.960 -0.102 0.000 0.269 59 G C 0.001 174.956 174.900 0.092 0.000 0.977 59 G CA 0.385 45.519 45.100 0.056 0.000 0.634 59 G HN 0.573 nan 8.290 nan 0.000 0.539 60 L N 2.599 123.868 121.223 0.075 0.000 2.742 60 L HA 0.422 4.701 4.340 -0.102 0.000 0.275 60 L C 1.265 178.181 176.870 0.077 0.000 1.141 60 L CA -0.128 54.771 54.840 0.099 0.000 0.987 60 L CB -0.345 41.777 42.059 0.106 0.000 1.319 60 L HN 0.409 nan 8.230 nan 0.000 0.478 61 I N 4.138 124.757 120.570 0.082 0.000 3.004 61 I HA 0.390 4.498 4.170 -0.102 0.000 0.287 61 I C -1.996 174.110 176.117 -0.017 0.000 1.144 61 I CA -2.095 59.202 61.300 -0.005 0.000 1.353 61 I CB -0.080 37.834 38.000 -0.143 0.000 1.417 61 I HN 0.456 nan 8.210 nan 0.000 0.602 62 P HA -0.070 nan 4.420 nan 0.000 0.261 62 P C 0.373 177.567 177.300 -0.177 0.000 1.173 62 P CA 0.469 63.505 63.100 -0.107 0.000 0.760 62 P CB 0.708 32.300 31.700 -0.180 0.000 0.783 63 A N 4.651 127.443 122.820 -0.047 0.000 1.915 63 A HA -0.278 3.980 4.320 -0.102 0.000 0.220 63 A C 1.934 179.498 177.584 -0.032 0.000 1.198 63 A CA 2.408 54.438 52.037 -0.012 0.000 0.647 63 A CB -2.046 16.975 19.000 0.035 0.000 0.825 63 A HN 0.760 nan 8.150 nan 0.000 0.456 64 Y N -1.622 118.651 120.300 -0.044 0.000 2.207 64 Y HA -0.233 4.294 4.550 -0.038 0.000 0.287 64 Y C 2.136 177.995 175.900 -0.068 0.000 1.156 64 Y CA 1.799 59.846 58.100 -0.088 0.000 1.182 64 Y CB -1.135 37.239 38.460 -0.144 0.000 0.979 64 Y HN 0.481 nan 8.280 nan 0.000 0.521 65 H N 0.139 118.878 119.070 -0.552 0.000 2.357 65 H HA -0.004 4.521 4.556 -0.052 0.000 0.301 65 H C 2.253 177.468 175.328 -0.188 0.000 1.082 65 H CA 1.397 57.257 56.048 -0.312 0.000 1.342 65 H CB 0.043 29.565 29.762 -0.400 0.000 1.389 65 H HN 0.265 nan 8.280 nan 0.000 0.511 66 R N -0.095 120.399 120.500 -0.009 0.000 2.075 66 R HA -0.094 4.185 4.340 -0.102 0.000 0.232 66 R C 2.341 178.612 176.300 -0.049 0.000 1.126 66 R CA 1.183 57.290 56.100 0.012 0.000 0.963 66 R CB -0.251 30.085 30.300 0.060 0.000 0.858 66 R HN 0.136 nan 8.270 nan 0.000 0.435 67 V N 1.514 121.394 119.914 -0.056 0.000 2.295 67 V HA -0.247 3.812 4.120 -0.102 0.000 0.246 67 V C 2.267 178.280 176.094 -0.135 0.000 1.049 67 V CA 1.749 63.999 62.300 -0.084 0.000 1.024 67 V CB -0.358 31.441 31.823 -0.040 0.000 0.648 67 V HN 0.287 nan 8.190 nan 0.000 0.447 68 I N -0.877 119.598 120.570 -0.159 0.000 2.226 68 I HA -0.323 3.786 4.170 -0.102 0.000 0.245 68 I C 2.507 178.390 176.117 -0.390 0.000 1.100 68 I CA 1.834 62.972 61.300 -0.269 0.000 1.374 68 I CB -0.298 37.501 38.000 -0.335 0.000 1.057 68 I HN 0.300 nan 8.210 nan 0.000 0.413 69 M N 0.163 119.512 119.600 -0.418 0.000 2.117 69 M HA -0.176 4.243 4.480 -0.102 0.000 0.262 69 M C 2.528 178.714 176.300 -0.189 0.000 1.065 69 M CA 1.955 57.062 55.300 -0.323 0.000 1.114 69 M CB -0.428 32.075 32.600 -0.161 0.000 1.361 69 M HN 0.297 nan 8.290 nan 0.000 0.408 70 A N 0.008 122.722 122.820 -0.178 0.000 1.972 70 A HA -0.168 4.091 4.320 -0.102 0.000 0.219 70 A C 1.862 179.324 177.584 -0.204 0.000 1.169 70 A CA 1.669 53.581 52.037 -0.209 0.000 0.635 70 A CB -0.562 18.254 19.000 -0.307 0.000 0.810 70 A HN 0.521 nan 8.150 nan 0.000 0.446 71 E N -0.225 119.864 120.200 -0.185 0.000 2.028 71 E HA -0.052 4.236 4.350 -0.102 0.000 0.190 71 E C 1.884 178.404 176.600 -0.134 0.000 0.984 71 E CA 0.848 57.156 56.400 -0.155 0.000 0.800 71 E CB -0.254 29.369 29.700 -0.128 0.000 0.758 71 E HN 0.573 nan 8.360 nan 0.000 0.448 72 L N 0.603 121.739 121.223 -0.144 0.000 2.129 72 L HA -0.246 4.032 4.340 -0.102 0.000 0.212 72 L C 2.415 179.239 176.870 -0.076 0.000 1.087 72 L CA 1.066 55.845 54.840 -0.102 0.000 0.757 72 L CB -0.372 41.614 42.059 -0.122 0.000 0.896 72 L HN 0.193 nan 8.230 nan 0.000 0.434 73 A N -0.602 122.163 122.820 -0.092 0.000 2.016 73 A HA -0.117 4.142 4.320 -0.102 0.000 0.217 73 A C 2.219 179.749 177.584 -0.090 0.000 1.162 73 A CA 1.658 53.654 52.037 -0.067 0.000 0.662 73 A CB -0.511 18.455 19.000 -0.056 0.000 0.812 73 A HN 0.494 nan 8.150 nan 0.000 0.450 74 T N -2.700 111.773 114.554 -0.135 0.000 3.060 74 T HA 0.112 4.401 4.350 -0.102 0.000 0.249 74 T C 1.592 176.218 174.700 -0.123 0.000 1.079 74 T CA 0.733 62.731 62.100 -0.170 0.000 1.013 74 T CB -0.001 68.715 68.868 -0.253 0.000 0.975 74 T HN 0.482 nan 8.240 nan 0.000 0.518 75 K N 2.029 122.376 120.400 -0.087 0.000 2.144 75 K HA -0.210 4.048 4.320 -0.102 0.000 0.209 75 K C 1.296 177.874 176.600 -0.036 0.000 1.047 75 K CA 1.946 58.199 56.287 -0.056 0.000 0.927 75 K CB -0.329 32.148 32.500 -0.039 0.000 0.716 75 K HN 0.446 nan 8.250 nan 0.000 0.454 76 N N 0.030 118.713 118.700 -0.029 0.000 2.270 76 N HA -0.011 4.667 4.740 -0.102 0.000 0.198 76 N C -0.550 174.960 175.510 0.001 0.000 1.117 76 N CA -0.336 52.711 53.050 -0.004 0.000 0.845 76 N CB 0.808 39.302 38.487 0.012 0.000 0.980 76 N HN 0.051 nan 8.380 nan 0.000 0.486 77 S N 0.270 115.946 115.700 -0.040 0.000 2.610 77 S HA 0.225 4.633 4.470 -0.102 0.000 0.273 77 S C 0.795 175.393 174.600 -0.003 0.000 1.274 77 S CA -0.566 57.610 58.200 -0.040 0.000 1.023 77 S CB 0.839 63.916 63.200 -0.205 0.000 0.962 77 S HN 0.052 nan 8.310 nan 0.000 0.523 78 K N 2.757 123.225 120.400 0.112 0.000 2.354 78 K HA 0.249 4.508 4.320 -0.102 0.000 0.194 78 K C 0.905 177.633 176.600 0.213 0.000 1.038 78 K CA 0.211 56.584 56.287 0.143 0.000 1.052 78 K CB 0.061 32.661 32.500 0.166 0.000 0.861 78 K HN 0.817 nan 8.250 nan 0.000 0.535 79 W N -0.843 120.423 121.300 -0.055 0.000 2.079 79 W HA 0.449 5.052 4.660 -0.096 0.000 0.285 79 W C -1.069 175.377 176.519 -0.122 0.000 0.891 79 W CA -0.354 56.954 57.345 -0.061 0.000 1.308 79 W CB 0.169 29.611 29.460 -0.029 0.000 1.047 79 W HN -0.274 nan 8.180 nan 0.000 0.522 80 V N 4.123 123.585 119.914 -0.753 0.000 2.409 80 V HA 0.371 4.430 4.120 -0.102 0.000 0.291 80 V C -0.076 175.685 176.094 -0.556 0.000 1.020 80 V CA -0.366 61.358 62.300 -0.960 0.000 0.848 80 V CB 1.435 32.423 31.823 -1.391 0.000 0.990 80 V HN 0.151 nan 8.190 nan 0.000 0.430 81 E N 3.806 123.741 120.200 -0.442 0.000 2.410 81 E HA 0.757 5.046 4.350 -0.102 0.000 0.269 81 E C -1.732 174.705 176.600 -0.271 0.000 0.937 81 E CA -0.937 55.292 56.400 -0.285 0.000 0.793 81 E CB 2.450 32.051 29.700 -0.164 0.000 1.314 81 E HN 0.248 nan 8.360 nan 0.000 0.447 82 V N 1.393 121.185 119.914 -0.204 0.000 2.439 82 V HA 0.226 4.284 4.120 -0.102 0.000 0.282 82 V C -0.298 175.750 176.094 -0.077 0.000 1.039 82 V CA -0.489 61.703 62.300 -0.180 0.000 0.913 82 V CB 1.283 32.999 31.823 -0.179 0.000 0.983 82 V HN 0.694 nan 8.190 nan 0.000 0.460 83 D N 3.078 123.463 120.400 -0.025 0.000 2.308 83 D HA 0.202 4.780 4.640 -0.102 0.000 0.242 83 D C 0.808 177.172 176.300 0.106 0.000 1.059 83 D CA -0.234 53.828 54.000 0.103 0.000 0.830 83 D CB 2.345 43.326 40.800 0.301 0.000 1.161 83 D HN 0.664 nan 8.370 nan 0.000 0.494 84 T N 0.649 115.265 114.554 0.102 0.000 3.144 84 T HA 0.002 4.291 4.350 -0.102 0.000 0.249 84 T C 1.525 176.278 174.700 0.088 0.000 1.089 84 T CA -0.491 61.648 62.100 0.066 0.000 0.989 84 T CB -0.331 68.554 68.868 0.028 0.000 0.992 84 T HN 0.521 nan 8.240 nan 0.000 0.540 85 W N 2.544 123.836 121.300 -0.013 0.000 2.315 85 W HA -0.153 4.446 4.660 -0.101 0.000 0.323 85 W C 2.115 178.555 176.519 -0.133 0.000 1.233 85 W CA 1.767 59.054 57.345 -0.097 0.000 1.267 85 W CB -0.325 29.009 29.460 -0.210 0.000 1.160 85 W HN 0.402 nan 8.180 nan 0.000 0.474 86 E N -0.092 120.023 120.200 -0.141 0.000 2.085 86 E HA -0.274 4.015 4.350 -0.102 0.000 0.194 86 E C 2.266 178.665 176.600 -0.335 0.000 0.994 86 E CA 2.301 58.464 56.400 -0.396 0.000 0.801 86 E CB -0.482 29.165 29.700 -0.088 0.000 0.743 86 E HN 0.321 nan 8.360 nan 0.000 0.453 87 S N 0.088 115.690 115.700 -0.164 0.000 2.442 87 S HA -0.108 4.301 4.470 -0.102 0.000 0.236 87 S C 1.916 176.431 174.600 -0.142 0.000 1.007 87 S CA 0.789 58.922 58.200 -0.111 0.000 0.965 87 S CB -0.273 62.901 63.200 -0.043 0.000 0.773 87 S HN 0.313 nan 8.310 nan 0.000 0.504 88 L N 0.445 121.539 121.223 -0.214 0.000 2.446 88 L HA 0.155 4.434 4.340 -0.102 0.000 0.219 88 L C 0.887 177.594 176.870 -0.271 0.000 1.116 88 L CA 0.032 54.753 54.840 -0.199 0.000 0.844 88 L CB -0.257 41.710 42.059 -0.154 0.000 0.970 88 L HN 0.255 nan 8.230 nan 0.000 0.457 89 Q N 0.528 120.063 119.800 -0.441 0.000 2.432 89 Q HA -0.037 4.242 4.340 -0.102 0.000 0.264 89 Q C 0.750 176.614 176.000 -0.227 0.000 1.035 89 Q CA 0.489 56.042 55.803 -0.417 0.000 0.908 89 Q CB 0.769 29.146 28.738 -0.602 0.000 1.280 89 Q HN 0.140 nan 8.270 nan 0.000 0.455 90 K N 0.494 120.801 120.400 -0.156 0.000 2.186 90 K HA -0.002 4.257 4.320 -0.102 0.000 0.202 90 K C 0.011 176.582 176.600 -0.047 0.000 1.052 90 K CA 0.622 56.861 56.287 -0.080 0.000 0.965 90 K CB 0.551 33.018 32.500 -0.054 0.000 0.746 90 K HN 0.440 nan 8.250 nan 0.000 0.457 91 E N -0.086 120.075 120.200 -0.064 0.000 2.191 91 E HA 0.021 4.309 4.350 -0.102 0.000 0.278 91 E C -1.069 175.525 176.600 -0.011 0.000 0.972 91 E CA -0.733 55.665 56.400 -0.004 0.000 0.804 91 E CB 0.766 30.462 29.700 -0.006 0.000 1.110 91 E HN 0.041 nan 8.360 nan 0.000 0.394 92 W N 3.023 124.292 121.300 -0.052 0.000 2.377 92 W HA -0.051 4.545 4.660 -0.105 0.000 0.341 92 W C -0.211 176.267 176.519 -0.068 0.000 1.240 92 W CA 0.521 57.843 57.345 -0.039 0.000 1.311 92 W CB 0.421 29.901 29.460 0.033 0.000 1.175 92 W HN 0.158 nan 8.180 nan 0.000 0.571 93 K N 4.212 123.897 120.400 -1.192 0.000 2.244 93 K HA 0.217 4.476 4.320 -0.102 0.000 0.260 93 K C -0.930 174.759 176.600 -1.518 0.000 0.951 93 K CA -0.615 55.041 56.287 -1.051 0.000 0.826 93 K CB 1.181 33.323 32.500 -0.596 0.000 1.108 93 K HN 0.374 nan 8.250 nan 0.000 0.433 94 E N 1.168 120.708 120.200 -1.100 0.000 2.351 94 E HA -0.006 4.282 4.350 -0.102 0.000 0.266 94 E C 0.481 176.866 176.600 -0.359 0.000 1.031 94 E CA 0.378 56.328 56.400 -0.750 0.000 0.911 94 E CB 0.567 30.096 29.700 -0.284 0.000 0.986 94 E HN 0.540 nan 8.360 nan 0.000 0.446 95 T N 2.859 117.271 114.554 -0.236 0.000 2.751 95 T HA -0.248 4.041 4.350 -0.102 0.000 0.268 95 T C 1.558 176.244 174.700 -0.023 0.000 1.045 95 T CA 1.252 63.327 62.100 -0.042 0.000 1.142 95 T CB -0.142 68.834 68.868 0.179 0.000 0.851 95 T HN 0.371 nan 8.240 nan 0.000 0.474 96 L N 0.732 121.951 121.223 -0.007 0.000 2.201 96 L HA 0.021 4.300 4.340 -0.102 0.000 0.212 96 L C 2.026 178.842 176.870 -0.089 0.000 1.105 96 L CA 1.743 56.541 54.840 -0.069 0.000 0.775 96 L CB -0.358 41.705 42.059 0.006 0.000 0.913 96 L HN 0.105 nan 8.230 nan 0.000 0.440 97 K N -1.379 118.996 120.400 -0.040 0.000 2.186 97 K HA 0.025 4.284 4.320 -0.102 0.000 0.202 97 K C 1.899 178.549 176.600 0.084 0.000 1.052 97 K CA 1.052 57.355 56.287 0.027 0.000 0.965 97 K CB -0.051 32.478 32.500 0.049 0.000 0.746 97 K HN 0.215 nan 8.250 nan 0.000 0.457 98 V N 1.901 121.868 119.914 0.089 0.000 2.515 98 V HA -0.207 3.851 4.120 -0.102 0.000 0.250 98 V C 2.113 178.286 176.094 0.132 0.000 1.058 98 V CA 1.462 63.888 62.300 0.211 0.000 1.064 98 V CB -0.374 31.541 31.823 0.153 0.000 0.675 98 V HN 0.261 nan 8.190 nan 0.000 0.461 99 L N -0.479 120.711 121.223 -0.055 0.000 2.044 99 L HA -0.123 4.156 4.340 -0.102 0.000 0.205 99 L C 2.728 179.551 176.870 -0.078 0.000 1.075 99 L CA 1.636 56.356 54.840 -0.200 0.000 0.747 99 L CB -0.537 41.093 42.059 -0.715 0.000 0.903 99 L HN 0.203 nan 8.230 nan 0.000 0.435 100 R N -0.861 119.599 120.500 -0.066 0.000 2.120 100 R HA -0.242 4.037 4.340 -0.102 0.000 0.234 100 R C 2.295 178.623 176.300 0.046 0.000 1.123 100 R CA 1.624 57.800 56.100 0.128 0.000 0.975 100 R CB -0.211 30.159 30.300 0.117 0.000 0.866 100 R HN 0.405 nan 8.270 nan 0.000 0.446 101 H N -0.582 118.399 119.070 -0.148 0.000 2.299 101 H HA -0.095 4.400 4.556 -0.101 0.000 0.302 101 H C 1.788 176.906 175.328 -0.350 0.000 1.078 101 H CA 2.190 57.994 56.048 -0.407 0.000 1.323 101 H CB -0.074 29.147 29.762 -0.902 0.000 1.381 101 H HN 0.305 nan 8.280 nan 0.000 0.498 102 H N -0.956 118.031 119.070 -0.139 0.000 2.462 102 H HA -0.090 4.403 4.556 -0.105 0.000 0.292 102 H C 2.020 177.303 175.328 -0.075 0.000 1.049 102 H CA 1.164 57.145 56.048 -0.113 0.000 1.334 102 H CB 0.242 30.010 29.762 0.010 0.000 1.404 102 H HN 0.403 nan 8.280 nan 0.000 0.544 103 Q N 1.524 121.394 119.800 0.116 0.000 2.119 103 Q HA -0.120 4.158 4.340 -0.102 0.000 0.201 103 Q C 1.801 177.796 176.000 -0.008 0.000 0.972 103 Q CA 1.428 57.300 55.803 0.114 0.000 0.847 103 Q CB 0.105 28.993 28.738 0.251 0.000 0.903 103 Q HN 0.533 nan 8.270 nan 0.000 0.433 104 E N -0.315 119.828 120.200 -0.095 0.000 2.076 104 E HA -0.114 4.175 4.350 -0.102 0.000 0.190 104 E C 1.786 178.260 176.600 -0.210 0.000 0.979 104 E CA 0.640 56.951 56.400 -0.150 0.000 0.807 104 E CB -0.098 29.491 29.700 -0.184 0.000 0.761 104 E HN 0.250 nan 8.360 nan 0.000 0.454 105 K N 1.105 121.301 120.400 -0.341 0.000 2.152 105 K HA -0.139 4.120 4.320 -0.102 0.000 0.206 105 K C 2.017 178.517 176.600 -0.167 0.000 1.048 105 K CA 0.803 56.890 56.287 -0.334 0.000 0.933 105 K CB 0.021 32.224 32.500 -0.495 0.000 0.721 105 K HN 0.121 nan 8.250 nan 0.000 0.447 106 L N 0.651 121.811 121.223 -0.105 0.000 2.156 106 L HA -0.090 4.189 4.340 -0.102 0.000 0.208 106 L C 0.566 177.410 176.870 -0.043 0.000 1.095 106 L CA 0.913 55.727 54.840 -0.043 0.000 0.770 106 L CB -0.115 41.945 42.059 0.001 0.000 0.914 106 L HN 0.147 nan 8.230 nan 0.000 0.439 107 E N 0.672 120.838 120.200 -0.056 0.000 2.261 107 E HA 0.441 4.730 4.350 -0.102 0.000 0.308 107 E C -0.091 176.476 176.600 -0.056 0.000 1.400 107 E CA -0.119 56.252 56.400 -0.047 0.000 1.542 107 E CB 0.178 29.851 29.700 -0.045 0.000 1.369 107 E HN 0.371 nan 8.360 nan 0.000 0.493 148 V N 2.923 122.841 119.914 0.007 0.000 2.530 148 V HA 0.348 4.407 4.120 -0.102 0.000 0.282 148 V C -1.802 174.307 176.094 0.025 0.000 1.048 148 V CA -1.072 61.235 62.300 0.011 0.000 0.997 148 V CB 0.640 32.465 31.823 0.002 0.000 0.987 148 V HN 0.765 nan 8.190 nan 0.000 0.477 149 P HA 0.162 nan 4.420 nan 0.000 0.268 149 P C -0.371 176.967 177.300 0.064 0.000 1.205 149 P CA -0.166 62.968 63.100 0.058 0.000 0.771 149 P CB 0.431 32.170 31.700 0.065 0.000 0.858 150 K N 1.810 122.257 120.400 0.078 0.000 2.227 150 K HA 0.289 4.547 4.320 -0.102 0.000 0.280 150 K C -0.566 176.104 176.600 0.117 0.000 1.041 150 K CA -0.698 55.639 56.287 0.083 0.000 0.905 150 K CB 0.977 33.527 32.500 0.083 0.000 1.068 150 K HN 0.211 nan 8.250 nan 0.000 0.470 151 V N 5.114 125.123 119.914 0.158 0.000 2.530 151 V HA 0.142 4.200 4.120 -0.102 0.000 0.282 151 V C 0.193 176.425 176.094 0.230 0.000 1.048 151 V CA -0.139 62.275 62.300 0.190 0.000 0.997 151 V CB 0.871 32.832 31.823 0.230 0.000 0.987 151 V HN 0.592 nan 8.190 nan 0.000 0.477 152 K N 3.950 124.448 120.400 0.163 0.000 2.318 152 K HA 0.554 4.812 4.320 -0.102 0.000 0.249 152 K C -0.945 175.719 176.600 0.107 0.000 0.942 152 K CA -1.041 55.336 56.287 0.150 0.000 0.808 152 K CB 2.781 35.338 32.500 0.094 0.000 1.189 152 K HN 0.458 nan 8.250 nan 0.000 0.428 153 L N 2.571 123.852 121.223 0.097 0.000 2.331 153 L HA 0.339 4.617 4.340 -0.102 0.000 0.278 153 L C -0.682 176.205 176.870 0.029 0.000 1.106 153 L CA -0.162 54.715 54.840 0.062 0.000 0.824 153 L CB 0.454 42.559 42.059 0.077 0.000 1.142 153 L HN 0.503 nan 8.230 nan 0.000 0.443 154 L N 6.494 127.713 121.223 -0.006 0.000 2.305 154 L HA 0.620 4.898 4.340 -0.102 0.000 0.284 154 L C -0.956 175.859 176.870 -0.091 0.000 1.013 154 L CA -0.425 54.364 54.840 -0.085 0.000 0.819 154 L CB 1.020 42.957 42.059 -0.203 0.000 1.227 154 L HN 1.025 nan 8.230 nan 0.000 0.417 155 C N 1.539 120.774 119.300 -0.108 0.000 3.332 155 C HA 0.866 5.265 4.460 -0.102 0.000 0.329 155 C C 0.362 175.266 174.990 -0.144 0.000 1.434 155 C CA -0.621 58.332 59.018 -0.108 0.000 1.314 155 C CB 0.926 28.606 27.740 -0.101 0.000 1.664 155 C HN 0.867 nan 8.230 nan 0.000 0.457 156 G N -0.333 108.380 108.800 -0.145 0.000 2.511 156 G HA2 0.595 4.494 3.960 -0.102 0.000 0.316 156 G HA3 0.595 4.494 3.960 -0.102 0.000 0.316 156 G C 0.934 175.710 174.900 -0.206 0.000 1.210 156 G CA -0.101 44.900 45.100 -0.164 0.000 0.969 156 G HN 1.843 nan 8.290 nan 0.000 0.492 157 A N -0.157 122.535 122.820 -0.214 0.000 1.986 157 A HA -0.132 4.127 4.320 -0.102 0.000 0.220 157 A C 1.879 179.277 177.584 -0.310 0.000 1.171 157 A CA 2.444 54.321 52.037 -0.268 0.000 0.640 157 A CB -0.765 18.104 19.000 -0.219 0.000 0.811 157 A HN 0.746 nan 8.150 nan 0.000 0.451 158 D N -0.427 119.837 120.400 -0.225 0.000 2.205 158 D HA -0.234 4.344 4.640 -0.102 0.000 0.190 158 D C 1.824 177.995 176.300 -0.216 0.000 1.002 158 D CA 1.986 55.874 54.000 -0.187 0.000 0.848 158 D CB -0.212 40.513 40.800 -0.124 0.000 0.975 158 D HN 0.409 nan 8.370 nan 0.000 0.449 159 L N -0.281 120.827 121.223 -0.192 0.000 2.093 159 L HA -0.078 4.201 4.340 -0.102 0.000 0.208 159 L C 2.202 178.755 176.870 -0.528 0.000 1.085 159 L CA 0.873 55.612 54.840 -0.168 0.000 0.755 159 L CB -0.271 41.765 42.059 -0.039 0.000 0.904 159 L HN 0.209 nan 8.230 nan 0.000 0.435 160 L N 0.062 120.876 121.223 -0.681 0.000 2.079 160 L HA -0.230 4.049 4.340 -0.102 0.000 0.210 160 L C 2.168 178.252 176.870 -1.309 0.000 1.081 160 L CA 1.899 56.067 54.840 -1.120 0.000 0.752 160 L CB -0.531 41.097 42.059 -0.719 0.000 0.896 160 L HN 0.323 nan 8.230 nan 0.000 0.433 161 E N -0.945 118.644 120.200 -1.018 0.000 2.299 161 E HA -0.092 4.196 4.350 -0.102 0.000 0.193 161 E C 2.104 178.421 176.600 -0.472 0.000 0.998 161 E CA 0.802 56.509 56.400 -1.154 0.000 0.851 161 E CB -0.007 29.210 29.700 -0.804 0.000 0.795 161 E HN 0.731 nan 8.360 nan 0.000 0.492 162 S N 0.227 115.773 115.700 -0.257 0.000 2.474 162 S HA -0.084 4.325 4.470 -0.102 0.000 0.235 162 S C 1.659 176.416 174.600 0.262 0.000 0.997 162 S CA 0.323 58.583 58.200 0.101 0.000 0.949 162 S CB -0.652 62.731 63.200 0.305 0.000 0.766 162 S HN 0.285 nan 8.310 nan 0.000 0.517 163 F N 1.734 121.562 119.950 -0.202 0.000 2.236 163 F HA -0.183 4.282 4.527 -0.103 0.000 0.302 163 F C 2.681 178.569 175.800 0.146 0.000 1.073 163 F CA 0.596 58.460 58.000 -0.227 0.000 1.336 163 F CB -0.183 38.710 39.000 -0.178 0.000 1.040 163 F HN 0.423 nan 8.300 nan 0.000 0.507 164 A N -0.345 122.736 122.820 0.436 0.000 2.195 164 A HA 0.158 4.417 4.320 -0.102 0.000 0.210 164 A C 0.797 178.526 177.584 0.242 0.000 1.165 164 A CA -0.018 52.223 52.037 0.341 0.000 0.806 164 A CB -0.435 18.802 19.000 0.395 0.000 0.847 164 A HN -0.014 nan 8.150 nan 0.000 0.482 165 V N 2.460 122.521 119.914 0.246 0.000 2.540 165 V HA 0.078 4.137 4.120 -0.102 0.000 0.297 165 V C -2.236 173.961 176.094 0.171 0.000 1.024 165 V CA -0.934 61.475 62.300 0.182 0.000 1.105 165 V CB 0.236 32.166 31.823 0.178 0.000 0.938 165 V HN 0.282 nan 8.190 nan 0.000 0.482 166 P HA 0.056 nan 4.420 nan 0.000 0.261 166 P C 0.284 177.632 177.300 0.079 0.000 1.183 166 P CA 0.347 63.501 63.100 0.090 0.000 0.761 166 P CB 0.051 31.786 31.700 0.058 0.000 0.785 167 N N 0.583 119.334 118.700 0.085 0.000 2.747 167 N HA -0.182 4.497 4.740 -0.102 0.000 0.249 167 N C 0.206 175.746 175.510 0.050 0.000 1.107 167 N CA 0.460 53.546 53.050 0.060 0.000 0.707 167 N CB -1.336 37.165 38.487 0.023 0.000 1.054 167 N HN 0.317 nan 8.380 nan 0.000 0.555 168 L N -1.840 119.455 121.223 0.120 0.000 2.433 168 L HA 0.349 4.628 4.340 -0.102 0.000 0.200 168 L C 0.003 176.881 176.870 0.014 0.000 1.059 168 L CA 1.205 56.088 54.840 0.072 0.000 0.835 168 L CB 0.166 42.362 42.059 0.228 0.000 1.076 168 L HN 0.231 nan 8.230 nan 0.000 0.481 169 W N 1.098 122.461 121.300 0.104 0.000 2.632 169 W HA 0.473 5.072 4.660 -0.101 0.000 0.328 169 W C -0.159 176.384 176.519 0.041 0.000 1.044 169 W CA -0.744 56.654 57.345 0.088 0.000 1.225 169 W CB 0.858 30.345 29.460 0.044 0.000 1.396 169 W HN -0.272 nan 8.180 nan 0.000 0.499 170 K N 1.489 122.029 120.400 0.234 0.000 2.368 170 K HA 0.066 4.324 4.320 -0.102 0.000 0.282 170 K C 1.358 178.030 176.600 0.121 0.000 1.035 170 K CA 0.257 56.632 56.287 0.146 0.000 0.973 170 K CB 1.282 33.850 32.500 0.114 0.000 0.957 170 K HN 0.622 nan 8.250 nan 0.000 0.474 171 S N 3.073 118.824 115.700 0.085 0.000 2.365 171 S HA -0.239 4.169 4.470 -0.102 0.000 0.225 171 S C 1.374 175.992 174.600 0.030 0.000 1.039 171 S CA 1.793 60.021 58.200 0.047 0.000 1.033 171 S CB -0.256 62.971 63.200 0.045 0.000 0.887 171 S HN 0.681 nan 8.310 nan 0.000 0.447 172 E N 1.857 122.084 120.200 0.045 0.000 2.204 172 E HA -0.049 4.240 4.350 -0.102 0.000 0.195 172 E C 1.561 178.186 176.600 0.042 0.000 0.990 172 E CA 1.288 57.713 56.400 0.042 0.000 0.821 172 E CB -0.596 29.132 29.700 0.047 0.000 0.750 172 E HN 0.562 nan 8.360 nan 0.000 0.477 173 D N 0.587 121.022 120.400 0.059 0.000 2.084 173 D HA -0.098 4.481 4.640 -0.102 0.000 0.194 173 D C 1.874 178.182 176.300 0.013 0.000 0.990 173 D CA 0.898 54.943 54.000 0.076 0.000 0.826 173 D CB -0.235 40.657 40.800 0.152 0.000 0.971 173 D HN 0.165 nan 8.370 nan 0.000 0.453 174 I N 0.705 121.217 120.570 -0.096 0.000 2.163 174 I HA -0.300 3.809 4.170 -0.102 0.000 0.243 174 I C 2.271 178.305 176.117 -0.137 0.000 1.085 174 I CA 1.224 62.325 61.300 -0.332 0.000 1.347 174 I CB -0.441 37.224 38.000 -0.559 0.000 1.044 174 I HN 0.021 nan 8.210 nan 0.000 0.408 175 T N -0.004 114.520 114.554 -0.050 0.000 2.635 175 T HA -0.282 4.007 4.350 -0.102 0.000 0.267 175 T C 1.883 176.556 174.700 -0.045 0.000 1.040 175 T CA 1.609 63.706 62.100 -0.005 0.000 1.156 175 T CB -0.322 68.565 68.868 0.032 0.000 0.863 175 T HN 0.412 nan 8.240 nan 0.000 0.430 176 Q N 0.016 119.821 119.800 0.007 0.000 2.079 176 Q HA 0.040 4.319 4.340 -0.102 0.000 0.200 176 Q C 2.418 178.507 176.000 0.149 0.000 0.974 176 Q CA 1.068 56.907 55.803 0.059 0.000 0.840 176 Q CB -0.297 28.509 28.738 0.113 0.000 0.898 176 Q HN 0.512 nan 8.270 nan 0.000 0.430 177 I N 0.375 121.016 120.570 0.117 0.000 2.127 177 I HA -0.256 3.852 4.170 -0.102 0.000 0.241 177 I C 2.350 178.567 176.117 0.166 0.000 1.075 177 I CA 1.439 62.834 61.300 0.158 0.000 1.334 177 I CB -0.491 37.547 38.000 0.063 0.000 1.040 177 I HN 0.204 nan 8.210 nan 0.000 0.405 178 V N -1.422 118.532 119.914 0.066 0.000 2.719 178 V HA 0.063 4.122 4.120 -0.102 0.000 0.252 178 V C 2.317 178.371 176.094 -0.067 0.000 1.065 178 V CA 1.312 63.647 62.300 0.058 0.000 1.086 178 V CB -0.649 31.239 31.823 0.109 0.000 0.700 178 V HN 0.297 nan 8.190 nan 0.000 0.467 179 A N 0.608 123.274 122.820 -0.257 0.000 1.984 179 A HA 0.105 4.364 4.320 -0.102 0.000 0.214 179 A C 1.915 179.385 177.584 -0.189 0.000 1.173 179 A CA 1.260 53.017 52.037 -0.467 0.000 0.673 179 A CB -0.405 18.123 19.000 -0.787 0.000 0.830 179 A HN 0.580 nan 8.150 nan 0.000 0.453 180 N N -2.334 116.311 118.700 -0.092 0.000 2.250 180 N HA 0.162 4.841 4.740 -0.102 0.000 0.190 180 N C 0.473 175.725 175.510 -0.429 0.000 1.116 180 N CA 0.649 53.563 53.050 -0.226 0.000 0.881 180 N CB 0.222 38.547 38.487 -0.269 0.000 1.006 180 N HN 0.588 nan 8.380 nan 0.000 0.491 181 Y N -0.118 120.186 120.300 0.006 0.000 2.886 181 Y HA 0.498 4.987 4.550 -0.101 0.000 0.244 181 Y C 1.305 177.234 175.900 0.048 0.000 1.017 181 Y CA 0.435 58.556 58.100 0.035 0.000 1.389 181 Y CB 0.253 38.740 38.460 0.046 0.000 1.477 181 Y HN -0.029 nan 8.280 nan 0.000 0.466 182 G N 0.508 109.447 108.800 0.231 0.000 2.428 182 G HA2 0.162 4.061 3.960 -0.102 0.000 0.681 182 G HA3 0.162 4.061 3.960 -0.102 0.000 0.681 182 G C -2.161 172.829 174.900 0.151 0.000 1.340 182 G CA -0.747 44.448 45.100 0.160 0.000 0.915 182 G HN 0.276 nan 8.290 nan 0.000 0.645 183 L N 0.488 121.782 121.223 0.119 0.000 2.401 183 L HA 0.881 5.160 4.340 -0.102 0.000 0.266 183 L C -0.473 176.438 176.870 0.069 0.000 0.991 183 L CA -1.256 53.634 54.840 0.083 0.000 0.818 183 L CB 1.821 43.924 42.059 0.073 0.000 1.321 183 L HN 0.582 nan 8.230 nan 0.000 0.413 184 I N 4.151 124.734 120.570 0.022 0.000 2.476 184 I HA 0.240 4.349 4.170 -0.102 0.000 0.281 184 I C -1.029 175.039 176.117 -0.082 0.000 1.040 184 I CA -0.403 60.891 61.300 -0.009 0.000 1.094 184 I CB 1.702 39.694 38.000 -0.014 0.000 1.219 184 I HN 0.505 nan 8.210 nan 0.000 0.450 185 C N 7.773 127.005 119.300 -0.113 0.000 2.264 185 C HA 0.640 5.038 4.460 -0.102 0.000 0.324 185 C C 0.082 174.962 174.990 -0.183 0.000 1.267 185 C CA -0.197 58.728 59.018 -0.154 0.000 1.618 185 C CB 0.477 28.119 27.740 -0.163 0.000 2.278 185 C HN 0.541 nan 8.230 nan 0.000 0.499 186 V N 6.289 126.095 119.914 -0.180 0.000 2.427 186 V HA 0.804 4.862 4.120 -0.102 0.000 0.286 186 V C 0.400 176.382 176.094 -0.187 0.000 1.034 186 V CA 0.231 62.418 62.300 -0.187 0.000 0.893 186 V CB 1.728 33.456 31.823 -0.158 0.000 0.982 186 V HN 1.019 nan 8.190 nan 0.000 0.452 187 T N 3.857 118.284 114.554 -0.212 0.000 2.770 187 T HA 0.318 4.607 4.350 -0.102 0.000 0.323 187 T C 0.553 175.105 174.700 -0.247 0.000 1.683 187 T CA -0.580 61.397 62.100 -0.204 0.000 1.024 187 T CB 1.496 70.252 68.868 -0.186 0.000 1.557 187 T HN 0.589 nan 8.240 nan 0.000 0.494 188 R N 0.990 121.367 120.500 -0.205 0.000 2.062 188 R HA 0.268 4.547 4.340 -0.102 0.000 0.226 188 R C 1.257 177.435 176.300 -0.203 0.000 1.125 188 R CA 1.039 57.011 56.100 -0.213 0.000 0.966 188 R CB -0.250 29.972 30.300 -0.130 0.000 0.861 188 R HN 0.559 nan 8.270 nan 0.000 0.433 189 A N 1.393 124.125 122.820 -0.147 0.000 2.990 189 A HA 0.265 4.524 4.320 -0.102 0.000 0.282 189 A C 1.211 178.723 177.584 -0.119 0.000 1.688 189 A CA 0.031 52.004 52.037 -0.107 0.000 1.391 189 A CB -0.270 18.684 19.000 -0.076 0.000 1.112 189 A HN 0.428 nan 8.150 nan 0.000 0.588 190 G N 0.999 109.706 108.800 -0.156 0.000 2.422 190 G HA2 -0.235 3.664 3.960 -0.102 0.000 0.218 190 G HA3 -0.235 3.664 3.960 -0.102 0.000 0.218 190 G C 1.455 176.321 174.900 -0.056 0.000 1.140 190 G CA 0.836 45.850 45.100 -0.143 0.000 0.775 190 G HN 0.621 nan 8.290 nan 0.000 0.545 191 N N 0.861 119.546 118.700 -0.026 0.000 2.142 191 N HA -0.091 4.587 4.740 -0.102 0.000 0.186 191 N C 1.733 177.262 175.510 0.031 0.000 1.023 191 N CA 1.072 54.131 53.050 0.014 0.000 0.852 191 N CB -0.168 38.331 38.487 0.021 0.000 0.998 191 N HN 0.148 nan 8.380 nan 0.000 0.424 192 D N 0.889 121.298 120.400 0.015 0.000 2.106 192 D HA -0.153 4.426 4.640 -0.102 0.000 0.191 192 D C 1.771 178.116 176.300 0.076 0.000 0.997 192 D CA 1.440 55.463 54.000 0.039 0.000 0.834 192 D CB -0.431 40.367 40.800 -0.003 0.000 0.956 192 D HN 0.307 nan 8.370 nan 0.000 0.448 193 A N 1.071 123.901 122.820 0.017 0.000 1.877 193 A HA -0.222 4.037 4.320 -0.102 0.000 0.216 193 A C 2.137 179.790 177.584 0.115 0.000 1.186 193 A CA 1.463 53.515 52.037 0.025 0.000 0.620 193 A CB -0.562 18.399 19.000 -0.066 0.000 0.822 193 A HN 0.163 nan 8.150 nan 0.000 0.443 194 Q N -0.475 119.377 119.800 0.086 0.000 2.096 194 Q HA -0.226 4.053 4.340 -0.102 0.000 0.204 194 Q C 2.156 178.283 176.000 0.211 0.000 0.982 194 Q CA 1.911 57.792 55.803 0.129 0.000 0.850 194 Q CB -0.300 28.494 28.738 0.093 0.000 0.901 194 Q HN 0.797 nan 8.270 nan 0.000 0.422 195 K N 0.022 120.537 120.400 0.191 0.000 2.062 195 K HA -0.129 4.129 4.320 -0.102 0.000 0.205 195 K C 2.000 178.751 176.600 0.253 0.000 1.051 195 K CA 0.681 57.109 56.287 0.234 0.000 0.941 195 K CB -0.225 32.370 32.500 0.158 0.000 0.719 195 K HN 0.050 nan 8.250 nan 0.000 0.440 196 F N 1.842 121.846 119.950 0.090 0.000 2.154 196 F HA -0.213 4.253 4.527 -0.101 0.000 0.301 196 F C 1.768 177.614 175.800 0.078 0.000 1.087 196 F CA 1.484 59.516 58.000 0.053 0.000 1.274 196 F CB -0.033 38.962 39.000 -0.008 0.000 1.009 196 F HN -0.002 nan 8.300 nan 0.000 0.485 197 I N -1.109 119.620 120.570 0.265 0.000 2.163 197 I HA -0.315 3.794 4.170 -0.102 0.000 0.240 197 I C 2.279 178.538 176.117 0.236 0.000 1.081 197 I CA 1.548 62.986 61.300 0.230 0.000 1.353 197 I CB -0.821 37.325 38.000 0.243 0.000 1.054 197 I HN 0.218 nan 8.210 nan 0.000 0.407 198 Y N 2.230 122.662 120.300 0.221 0.000 2.139 198 Y HA -0.299 4.189 4.550 -0.102 0.000 0.282 198 Y C 2.116 177.978 175.900 -0.064 0.000 1.179 198 Y CA 1.764 59.953 58.100 0.149 0.000 1.161 198 Y CB -0.459 38.023 38.460 0.037 0.000 0.970 198 Y HN 0.232 nan 8.280 nan 0.000 0.511 199 E N -0.126 119.853 120.200 -0.368 0.000 2.511 199 E HA -0.000 4.288 4.350 -0.102 0.000 0.196 199 E C 0.171 176.526 176.600 -0.408 0.000 1.066 199 E CA 0.452 56.556 56.400 -0.494 0.000 0.871 199 E CB 0.022 29.544 29.700 -0.297 0.000 0.863 199 E HN 0.177 nan 8.360 nan 0.000 0.520 200 S N 0.009 115.526 115.700 -0.304 0.000 2.502 200 S HA 0.135 4.544 4.470 -0.102 0.000 0.304 200 S C -0.007 174.547 174.600 -0.077 0.000 1.097 200 S CA -0.775 57.308 58.200 -0.196 0.000 1.045 200 S CB 1.510 64.611 63.200 -0.165 0.000 1.019 200 S HN -0.135 nan 8.310 nan 0.000 0.481 201 D N 2.852 123.209 120.400 -0.072 0.000 2.117 201 D HA -0.088 4.490 4.640 -0.102 0.000 0.198 201 D C 2.004 178.335 176.300 0.051 0.000 0.982 201 D CA 1.464 55.458 54.000 -0.009 0.000 0.828 201 D CB -0.037 40.741 40.800 -0.036 0.000 0.967 201 D HN 0.428 nan 8.370 nan 0.000 0.464 202 V N 0.547 120.488 119.914 0.045 0.000 2.261 202 V HA -0.213 3.845 4.120 -0.102 0.000 0.246 202 V C 2.560 178.729 176.094 0.125 0.000 1.047 202 V CA 1.206 63.559 62.300 0.088 0.000 1.015 202 V CB -0.800 31.090 31.823 0.111 0.000 0.642 202 V HN 0.214 nan 8.190 nan 0.000 0.446 203 L N -0.822 120.484 121.223 0.138 0.000 2.042 203 L HA -0.217 4.062 4.340 -0.102 0.000 0.210 203 L C 2.527 179.472 176.870 0.125 0.000 1.076 203 L CA 2.261 57.200 54.840 0.165 0.000 0.749 203 L CB -0.597 41.575 42.059 0.187 0.000 0.893 203 L HN 0.599 nan 8.230 nan 0.000 0.432 204 W N 1.825 123.102 121.300 -0.039 0.000 2.388 204 W HA -0.222 4.377 4.660 -0.102 0.000 0.294 204 W C 2.423 178.890 176.519 -0.086 0.000 1.212 204 W CA 1.607 58.923 57.345 -0.048 0.000 1.271 204 W CB -0.073 29.340 29.460 -0.078 0.000 1.126 204 W HN 0.160 nan 8.180 nan 0.000 0.535 205 K N -0.420 119.927 120.400 -0.087 0.000 2.097 205 K HA -0.210 4.048 4.320 -0.102 0.000 0.206 205 K C 1.086 177.383 176.600 -0.505 0.000 1.049 205 K CA 1.423 57.515 56.287 -0.325 0.000 0.933 205 K CB -0.481 31.764 32.500 -0.426 0.000 0.717 205 K HN 0.112 nan 8.250 nan 0.000 0.442 206 H N 0.094 119.118 119.070 -0.075 0.000 2.524 206 H HA 0.068 4.563 4.556 -0.102 0.000 0.299 206 H C 1.265 176.517 175.328 -0.128 0.000 1.074 206 H CA 0.059 56.062 56.048 -0.076 0.000 1.115 206 H CB 0.363 30.116 29.762 -0.014 0.000 1.522 206 H HN 0.325 nan 8.280 nan 0.000 0.543 207 R N 0.892 121.275 120.500 -0.196 0.000 2.152 207 R HA -0.113 4.166 4.340 -0.102 0.000 0.232 207 R C 1.538 177.698 176.300 -0.233 0.000 1.117 207 R CA 1.551 57.501 56.100 -0.249 0.000 0.981 207 R CB -0.159 29.839 30.300 -0.502 0.000 0.870 207 R HN 0.173 nan 8.270 nan 0.000 0.451 208 S N 0.023 115.611 115.700 -0.186 0.000 2.419 208 S HA -0.143 4.265 4.470 -0.102 0.000 0.233 208 S C 1.463 175.991 174.600 -0.120 0.000 1.016 208 S CA 1.215 59.338 58.200 -0.128 0.000 0.974 208 S CB -0.468 62.697 63.200 -0.058 0.000 0.786 208 S HN 0.587 nan 8.310 nan 0.000 0.492 209 N N 0.221 118.874 118.700 -0.078 0.000 2.251 209 N HA 0.315 4.994 4.740 -0.102 0.000 0.217 209 N C -0.883 174.576 175.510 -0.086 0.000 1.124 209 N CA -0.091 52.950 53.050 -0.014 0.000 0.843 209 N CB 0.262 38.786 38.487 0.063 0.000 1.024 209 N HN 0.415 nan 8.380 nan 0.000 0.501 210 I N 0.987 121.393 120.570 -0.273 0.000 2.466 210 I HA 0.274 4.383 4.170 -0.102 0.000 0.289 210 I C -0.892 174.979 176.117 -0.410 0.000 1.026 210 I CA -0.720 60.462 61.300 -0.196 0.000 1.078 210 I CB 1.738 39.695 38.000 -0.071 0.000 1.249 210 I HN 0.025 nan 8.210 nan 0.000 0.429 211 H N 5.526 124.582 119.070 -0.024 0.000 2.658 211 H HA 0.399 4.894 4.556 -0.102 0.000 0.337 211 H C -0.881 174.320 175.328 -0.212 0.000 1.009 211 H CA -0.657 55.339 56.048 -0.087 0.000 1.231 211 H CB 2.610 32.345 29.762 -0.044 0.000 1.508 211 H HN 0.192 nan 8.280 nan 0.000 0.517 212 V N 4.278 124.117 119.914 -0.125 0.000 2.432 212 V HA 0.148 4.206 4.120 -0.102 0.000 0.275 212 V C 0.294 176.195 176.094 -0.321 0.000 1.043 212 V CA -0.604 61.589 62.300 -0.179 0.000 0.925 212 V CB 1.548 33.306 31.823 -0.109 0.000 0.985 212 V HN 0.445 nan 8.190 nan 0.000 0.466 213 V N 5.320 125.023 119.914 -0.352 0.000 2.378 213 V HA 0.370 4.429 4.120 -0.102 0.000 0.288 213 V C 0.109 176.018 176.094 -0.309 0.000 1.016 213 V CA -0.966 61.085 62.300 -0.415 0.000 0.840 213 V CB 1.577 33.151 31.823 -0.414 0.000 0.994 213 V HN 0.833 nan 8.190 nan 0.000 0.431 214 N N 3.762 122.269 118.700 -0.321 0.000 2.513 214 N HA 0.092 4.770 4.740 -0.102 0.000 0.268 214 N C 0.054 175.207 175.510 -0.595 0.000 1.180 214 N CA 0.046 52.744 53.050 -0.586 0.000 0.948 214 N CB 1.511 39.432 38.487 -0.943 0.000 1.083 214 N HN 0.789 nan 8.380 nan 0.000 0.455 215 E N 2.595 122.455 120.200 -0.567 0.000 2.261 215 E HA 0.087 4.375 4.350 -0.102 0.000 0.239 215 E C 0.013 176.425 176.600 -0.314 0.000 0.991 215 E CA -0.582 55.624 56.400 -0.324 0.000 0.847 215 E CB 0.060 29.638 29.700 -0.203 0.000 1.223 215 E HN 0.563 nan 8.360 nan 0.000 0.446 216 W N 2.875 124.177 121.300 0.003 0.000 2.421 216 W HA -0.001 4.598 4.660 -0.102 0.000 0.270 216 W C 0.750 177.271 176.519 0.003 0.000 1.233 216 W CA -0.146 57.202 57.345 0.004 0.000 1.226 216 W CB 0.139 29.606 29.460 0.011 0.000 1.121 216 W HN 0.409 nan 8.180 nan 0.000 0.579 217 I N 1.990 122.665 120.570 0.175 0.000 2.241 217 I HA 0.169 4.277 4.170 -0.102 0.000 0.294 217 I C 0.746 176.894 176.117 0.053 0.000 1.145 217 I CA -0.797 60.570 61.300 0.112 0.000 1.261 217 I CB -0.221 37.834 38.000 0.092 0.000 1.475 217 I HN -0.171 nan 8.210 nan 0.000 0.533 218 A N 6.111 128.962 122.820 0.053 0.000 2.517 218 A HA 0.018 4.277 4.320 -0.102 0.000 0.284 218 A C 0.103 177.689 177.584 0.004 0.000 1.195 218 A CA 0.596 52.642 52.037 0.015 0.000 0.873 218 A CB -0.561 18.455 19.000 0.026 0.000 1.055 218 A HN 0.845 nan 8.150 nan 0.000 0.538 219 N N 0.971 119.663 118.700 -0.015 0.000 2.225 219 N HA 0.469 5.148 4.740 -0.102 0.000 0.298 219 N C -1.839 173.645 175.510 -0.044 0.000 1.076 219 N CA -0.536 52.503 53.050 -0.018 0.000 0.792 219 N CB 1.692 40.175 38.487 -0.007 0.000 1.498 219 N HN 0.578 nan 8.380 nan 0.000 0.474 220 D N 3.604 123.977 120.400 -0.045 0.000 2.472 220 D HA 0.194 4.772 4.640 -0.102 0.000 0.248 220 D C -1.134 175.128 176.300 -0.063 0.000 1.271 220 D CA -0.330 53.631 54.000 -0.065 0.000 0.888 220 D CB 0.132 40.897 40.800 -0.058 0.000 1.337 220 D HN 0.354 nan 8.370 nan 0.000 0.526 221 I N 2.635 123.157 120.570 -0.079 0.000 2.257 221 I HA 0.167 4.276 4.170 -0.102 0.000 0.290 221 I C 0.738 176.795 176.117 -0.100 0.000 1.137 221 I CA -0.640 60.620 61.300 -0.067 0.000 1.255 221 I CB 0.334 38.307 38.000 -0.046 0.000 1.485 221 I HN 0.365 nan 8.210 nan 0.000 0.534 222 S N 2.626 118.275 115.700 -0.084 0.000 2.576 222 S HA 0.179 4.588 4.470 -0.102 0.000 0.276 222 S C 1.186 175.749 174.600 -0.062 0.000 1.339 222 S CA -0.586 57.564 58.200 -0.083 0.000 1.039 222 S CB 1.711 64.870 63.200 -0.069 0.000 0.902 222 S HN 0.504 nan 8.310 nan 0.000 0.516 223 S N 2.526 118.204 115.700 -0.038 0.000 2.383 223 S HA -0.105 4.304 4.470 -0.102 0.000 0.229 223 S C 1.945 176.481 174.600 -0.106 0.000 1.030 223 S CA 1.794 59.964 58.200 -0.049 0.000 1.002 223 S CB -0.849 62.345 63.200 -0.011 0.000 0.829 223 S HN 0.899 nan 8.310 nan 0.000 0.467 224 T N 2.506 117.014 114.554 -0.076 0.000 2.708 224 T HA -0.085 4.204 4.350 -0.102 0.000 0.266 224 T C 1.799 176.453 174.700 -0.075 0.000 1.037 224 T CA 1.048 63.103 62.100 -0.075 0.000 1.146 224 T CB -0.198 68.639 68.868 -0.050 0.000 0.865 224 T HN 0.379 nan 8.240 nan 0.000 0.435 225 K N 0.655 121.017 120.400 -0.063 0.000 2.097 225 K HA -0.011 4.248 4.320 -0.102 0.000 0.206 225 K C 2.245 178.808 176.600 -0.061 0.000 1.049 225 K CA 0.866 57.122 56.287 -0.052 0.000 0.933 225 K CB -0.327 32.148 32.500 -0.041 0.000 0.717 225 K HN 0.309 nan 8.250 nan 0.000 0.442 226 I N 1.378 121.898 120.570 -0.083 0.000 2.179 226 I HA -0.245 3.863 4.170 -0.102 0.000 0.242 226 I C 2.333 178.364 176.117 -0.142 0.000 1.088 226 I CA 1.394 62.635 61.300 -0.098 0.000 1.357 226 I CB -0.921 37.013 38.000 -0.110 0.000 1.051 226 I HN 0.195 nan 8.210 nan 0.000 0.409 227 R N 0.171 120.537 120.500 -0.224 0.000 2.096 227 R HA -0.189 4.089 4.340 -0.102 0.000 0.235 227 R C 2.370 178.621 176.300 -0.080 0.000 1.127 227 R CA 1.294 57.252 56.100 -0.237 0.000 0.968 227 R CB -0.386 29.750 30.300 -0.273 0.000 0.861 227 R HN 0.295 nan 8.270 nan 0.000 0.440 228 R N 0.952 121.413 120.500 -0.064 0.000 2.070 228 R HA -0.132 4.147 4.340 -0.102 0.000 0.233 228 R C 2.258 178.546 176.300 -0.019 0.000 1.137 228 R CA 1.730 57.812 56.100 -0.030 0.000 0.945 228 R CB -0.411 29.871 30.300 -0.029 0.000 0.845 228 R HN 0.221 nan 8.270 nan 0.000 0.430 229 A N 0.837 123.642 122.820 -0.024 0.000 1.892 229 A HA -0.181 4.077 4.320 -0.102 0.000 0.218 229 A C 2.237 179.821 177.584 -0.000 0.000 1.188 229 A CA 1.688 53.718 52.037 -0.011 0.000 0.631 229 A CB -0.759 18.234 19.000 -0.012 0.000 0.822 229 A HN 0.382 nan 8.150 nan 0.000 0.447 230 L N -1.182 120.040 121.223 -0.000 0.000 1.989 230 L HA -0.235 4.044 4.340 -0.102 0.000 0.211 230 L C 2.900 179.793 176.870 0.037 0.000 1.071 230 L CA 1.760 56.618 54.840 0.031 0.000 0.749 230 L CB -0.546 41.552 42.059 0.066 0.000 0.890 230 L HN 0.361 nan 8.230 nan 0.000 0.431 231 R N 0.112 120.634 120.500 0.036 0.000 2.103 231 R HA -0.173 4.105 4.340 -0.102 0.000 0.242 231 R C 1.905 178.217 176.300 0.020 0.000 1.142 231 R CA 1.420 57.540 56.100 0.033 0.000 0.960 231 R CB -0.330 29.987 30.300 0.027 0.000 0.858 231 R HN 0.399 nan 8.270 nan 0.000 0.439 232 R N -0.007 120.501 120.500 0.013 0.000 2.363 232 R HA 0.089 4.367 4.340 -0.102 0.000 0.236 232 R C 0.702 177.008 176.300 0.010 0.000 0.966 232 R CA 0.420 56.526 56.100 0.009 0.000 1.100 232 R CB 0.335 30.638 30.300 0.005 0.000 1.125 232 R HN 0.340 nan 8.270 nan 0.000 0.514 233 G N 1.668 110.475 108.800 0.013 0.000 2.283 233 G HA2 -0.328 3.570 3.960 -0.102 0.000 0.280 233 G HA3 -0.328 3.570 3.960 -0.102 0.000 0.280 233 G C -0.182 174.724 174.900 0.010 0.000 1.029 233 G CA 0.315 45.422 45.100 0.011 0.000 0.840 233 G HN 0.410 nan 8.290 nan 0.000 0.505 234 Q N -0.374 119.432 119.800 0.009 0.000 2.257 234 Q HA 0.579 4.857 4.340 -0.102 0.000 0.262 234 Q C 0.481 176.485 176.000 0.008 0.000 0.997 234 Q CA -0.348 55.460 55.803 0.009 0.000 0.873 234 Q CB 1.716 30.459 28.738 0.009 0.000 1.312 234 Q HN 0.323 nan 8.270 nan 0.000 0.450 235 S N 1.504 117.209 115.700 0.009 0.000 2.537 235 S HA 0.064 4.473 4.470 -0.102 0.000 0.286 235 S C 0.689 175.290 174.600 0.002 0.000 1.299 235 S CA -0.206 57.995 58.200 0.001 0.000 1.067 235 S CB 0.017 63.221 63.200 0.008 0.000 0.864 235 S HN 0.611 nan 8.310 nan 0.000 0.494 236 I N 1.374 121.936 120.570 -0.013 0.000 4.025 236 I HA 0.462 4.571 4.170 -0.102 0.000 0.336 236 I C 0.581 176.676 176.117 -0.036 0.000 1.390 236 I CA -0.848 60.448 61.300 -0.008 0.000 1.099 236 I CB -0.040 37.959 38.000 -0.002 0.000 1.049 236 I HN 0.385 nan 8.210 nan 0.000 0.394 237 R N 1.937 122.374 120.500 -0.104 0.000 2.504 237 R HA -0.097 4.182 4.340 -0.102 0.000 0.291 237 R C -0.362 175.775 176.300 -0.271 0.000 0.974 237 R CA 0.984 56.893 56.100 -0.318 0.000 1.077 237 R CB -0.849 29.169 30.300 -0.471 0.000 0.926 237 R HN 0.482 nan 8.270 nan 0.000 0.407 238 Y N 1.139 121.456 120.300 0.029 0.000 4.943 238 Y HA -0.315 4.174 4.550 -0.100 0.000 0.258 238 Y C 0.660 176.575 175.900 0.025 0.000 0.930 238 Y CA 0.697 58.813 58.100 0.027 0.000 1.902 238 Y CB -1.681 36.793 38.460 0.023 0.000 1.386 238 Y HN 0.526 nan 8.280 nan 0.000 0.558 239 L N -0.847 120.437 121.223 0.103 0.000 2.609 239 L HA 0.274 4.552 4.340 -0.102 0.000 0.230 239 L C 0.880 177.786 176.870 0.060 0.000 1.064 239 L CA 0.517 55.401 54.840 0.074 0.000 0.873 239 L CB 0.769 42.855 42.059 0.045 0.000 1.139 239 L HN 0.110 nan 8.230 nan 0.000 0.490 240 V N -4.465 115.479 119.914 0.050 0.000 3.126 240 V HA 0.650 4.709 4.120 -0.102 0.000 0.314 240 V C -2.805 173.318 176.094 0.050 0.000 1.138 240 V CA -2.529 59.807 62.300 0.059 0.000 1.034 240 V CB 1.490 33.348 31.823 0.058 0.000 1.075 240 V HN -0.172 nan 8.190 nan 0.000 0.442 241 P HA 0.272 nan 4.420 nan 0.000 0.275 241 P C 0.032 177.350 177.300 0.029 0.000 1.227 241 P CA -0.004 63.123 63.100 0.045 0.000 0.781 241 P CB 0.521 32.245 31.700 0.039 0.000 0.906 242 D N 1.745 122.156 120.400 0.018 0.000 2.149 242 D HA -0.175 4.404 4.640 -0.102 0.000 0.194 242 D C 1.822 178.141 176.300 0.032 0.000 1.001 242 D CA 1.550 55.553 54.000 0.004 0.000 0.849 242 D CB -0.228 40.574 40.800 0.003 0.000 0.939 242 D HN 0.368 nan 8.370 nan 0.000 0.449 243 L N 0.451 121.699 121.223 0.041 0.000 2.079 243 L HA -0.167 4.112 4.340 -0.102 0.000 0.210 243 L C 2.566 179.492 176.870 0.093 0.000 1.081 243 L CA 0.600 55.476 54.840 0.061 0.000 0.752 243 L CB -0.268 41.814 42.059 0.038 0.000 0.896 243 L HN -0.031 nan 8.230 nan 0.000 0.433 244 V N -0.894 119.062 119.914 0.069 0.000 2.358 244 V HA -0.277 3.781 4.120 -0.102 0.000 0.246 244 V C 2.436 178.617 176.094 0.145 0.000 1.047 244 V CA 1.579 63.935 62.300 0.094 0.000 1.035 244 V CB -0.596 31.266 31.823 0.065 0.000 0.658 244 V HN 0.494 nan 8.190 nan 0.000 0.452 245 Q N 0.229 120.084 119.800 0.091 0.000 2.061 245 Q HA -0.282 3.997 4.340 -0.102 0.000 0.204 245 Q C 2.291 178.345 176.000 0.089 0.000 0.984 245 Q CA 2.279 58.124 55.803 0.070 0.000 0.846 245 Q CB -0.060 28.683 28.738 0.008 0.000 0.902 245 Q HN 0.730 nan 8.270 nan 0.000 0.421 246 E N -0.779 119.477 120.200 0.094 0.000 2.077 246 E HA -0.199 4.090 4.350 -0.102 0.000 0.193 246 E C 1.751 178.446 176.600 0.159 0.000 0.989 246 E CA 1.257 57.716 56.400 0.098 0.000 0.800 246 E CB -0.255 29.497 29.700 0.087 0.000 0.746 246 E HN 0.380 nan 8.360 nan 0.000 0.452 247 Y N 0.884 121.235 120.300 0.085 0.000 2.145 247 Y HA -0.219 4.251 4.550 -0.134 0.000 0.286 247 Y C 1.896 177.890 175.900 0.156 0.000 1.145 247 Y CA 1.545 59.731 58.100 0.143 0.000 1.148 247 Y CB -0.076 38.427 38.460 0.071 0.000 0.981 247 Y HN -0.014 nan 8.280 nan 0.000 0.507 248 I N -0.129 120.582 120.570 0.236 0.000 2.208 248 I HA -0.278 3.831 4.170 -0.102 0.000 0.245 248 I C 2.545 178.686 176.117 0.040 0.000 1.097 248 I CA 1.519 62.895 61.300 0.126 0.000 1.363 248 I CB -0.391 37.721 38.000 0.188 0.000 1.051 248 I HN 0.273 nan 8.210 nan 0.000 0.413 249 E N 1.410 121.639 120.200 0.047 0.000 2.031 249 E HA -0.266 4.022 4.350 -0.102 0.000 0.193 249 E C 2.108 178.686 176.600 -0.036 0.000 0.994 249 E CA 1.457 57.863 56.400 0.009 0.000 0.800 249 E CB -0.147 29.562 29.700 0.014 0.000 0.752 249 E HN 0.352 nan 8.360 nan 0.000 0.447 250 K N -0.220 120.149 120.400 -0.053 0.000 2.063 250 K HA -0.162 4.097 4.320 -0.102 0.000 0.208 250 K C 1.691 178.114 176.600 -0.295 0.000 1.048 250 K CA 1.421 57.609 56.287 -0.165 0.000 0.928 250 K CB -0.192 32.196 32.500 -0.187 0.000 0.713 250 K HN 0.311 nan 8.250 nan 0.000 0.442 251 H N 0.012 118.913 119.070 -0.282 0.000 2.526 251 H HA 0.078 4.576 4.556 -0.098 0.000 0.274 251 H C -0.019 175.182 175.328 -0.213 0.000 0.999 251 H CA -0.127 55.760 56.048 -0.268 0.000 1.157 251 H CB 0.136 29.643 29.762 -0.424 0.000 1.407 251 H HN 0.295 nan 8.280 nan 0.000 0.568 252 N N 1.498 120.153 118.700 -0.075 0.000 2.705 252 N HA -0.174 4.504 4.740 -0.102 0.000 0.255 252 N C -0.353 175.094 175.510 -0.104 0.000 1.008 252 N CA 0.307 53.318 53.050 -0.064 0.000 0.742 252 N CB -1.192 37.264 38.487 -0.052 0.000 0.906 252 N HN 0.403 nan 8.380 nan 0.000 0.541 253 L N 0.127 121.247 121.223 -0.173 0.000 2.453 253 L HA 0.243 4.521 4.340 -0.102 0.000 0.261 253 L C 0.493 177.249 176.870 -0.190 0.000 1.179 253 L CA -0.562 54.051 54.840 -0.379 0.000 0.813 253 L CB 0.177 41.853 42.059 -0.638 0.000 1.110 253 L HN 0.248 nan 8.230 nan 0.000 0.466 254 Y N -0.133 120.131 120.300 -0.059 0.000 2.642 254 Y HA -0.186 4.306 4.550 -0.097 0.000 0.036 254 Y C 0.279 176.165 175.900 -0.023 0.000 1.839 254 Y CA 0.443 58.524 58.100 -0.033 0.000 1.317 254 Y CB -1.040 37.406 38.460 -0.023 0.000 1.971 254 Y HN 0.859 nan 8.280 nan 0.000 0.275 255 S N -0.672 115.103 115.700 0.125 0.000 2.703 255 S HA 0.631 5.039 4.470 -0.102 0.000 0.273 255 S C 0.463 175.096 174.600 0.054 0.000 1.178 255 S CA -0.420 57.820 58.200 0.066 0.000 0.838 255 S CB 1.336 64.552 63.200 0.027 0.000 1.178 255 S HN 0.431 nan 8.310 nan 0.000 0.494 256 S N 0.823 116.543 115.700 0.033 0.000 2.356 256 S HA -0.089 4.320 4.470 -0.102 0.000 0.223 256 S C 1.665 176.278 174.600 0.022 0.000 1.032 256 S CA 1.390 59.605 58.200 0.024 0.000 1.005 256 S CB -0.717 62.492 63.200 0.015 0.000 0.867 256 S HN 0.690 nan 8.310 nan 0.000 0.449 257 E N 1.117 121.327 120.200 0.016 0.000 2.065 257 E HA -0.202 4.087 4.350 -0.102 0.000 0.201 257 E C 2.487 179.096 176.600 0.015 0.000 1.016 257 E CA 1.713 58.120 56.400 0.011 0.000 0.818 257 E CB -0.246 29.457 29.700 0.005 0.000 0.749 257 E HN 0.615 nan 8.360 nan 0.000 0.453 258 S N 0.505 116.217 115.700 0.020 0.000 2.382 258 S HA -0.188 4.221 4.470 -0.102 0.000 0.228 258 S C 1.907 176.540 174.600 0.055 0.000 1.027 258 S CA 1.430 59.646 58.200 0.026 0.000 0.991 258 S CB -0.161 63.045 63.200 0.010 0.000 0.823 258 S HN 0.090 nan 8.310 nan 0.000 0.469 259 E N 1.632 121.870 120.200 0.064 0.000 2.204 259 E HA -0.096 4.193 4.350 -0.102 0.000 0.195 259 E C 1.387 178.004 176.600 0.029 0.000 0.990 259 E CA 1.189 57.622 56.400 0.055 0.000 0.821 259 E CB -0.557 29.169 29.700 0.043 0.000 0.750 259 E HN 0.527 nan 8.360 nan 0.000 0.477 260 D N -0.076 120.336 120.400 0.020 0.000 2.348 260 D HA -0.040 4.539 4.640 -0.102 0.000 0.216 260 D C 0.025 176.327 176.300 0.004 0.000 0.970 260 D CA 0.215 54.220 54.000 0.008 0.000 0.889 260 D CB 0.017 40.821 40.800 0.005 0.000 0.912 260 D HN 0.165 nan 8.370 nan 0.000 0.524 261 R N 1.242 121.748 120.500 0.011 0.000 2.638 261 R HA -0.036 4.242 4.340 -0.102 0.000 0.268 261 R C 0.722 177.019 176.300 -0.006 0.000 1.006 261 R CA 0.163 56.267 56.100 0.006 0.000 1.088 261 R CB 0.099 30.408 30.300 0.015 0.000 0.950 261 R HN 0.042 nan 8.270 nan 0.000 0.419 262 N N -1.488 117.203 118.700 -0.015 0.000 2.778 262 N HA -0.200 4.478 4.740 -0.102 0.000 0.249 262 N C -0.507 174.978 175.510 -0.042 0.000 1.069 262 N CA 1.306 54.335 53.050 -0.034 0.000 0.831 262 N CB -1.170 37.288 38.487 -0.049 0.000 1.142 262 N HN 0.803 nan 8.380 nan 0.000 0.573 263 A N 0.276 123.079 122.820 -0.029 0.000 2.567 263 A HA 0.427 4.686 4.320 -0.102 0.000 0.240 263 A C 1.693 179.256 177.584 -0.036 0.000 1.053 263 A CA 1.302 53.321 52.037 -0.030 0.000 0.755 263 A CB -0.261 18.727 19.000 -0.020 0.000 0.978 263 A HN 1.238 nan 8.150 nan 0.000 0.507 264 G N 0.892 109.668 108.800 -0.041 0.000 2.196 264 G HA2 -0.183 3.716 3.960 -0.102 0.000 0.268 264 G HA3 -0.183 3.716 3.960 -0.102 0.000 0.268 264 G C 0.209 175.077 174.900 -0.053 0.000 0.975 264 G CA 0.408 45.483 45.100 -0.043 0.000 0.648 264 G HN 1.497 nan 8.290 nan 0.000 0.538 265 V N 1.842 121.717 119.914 -0.065 0.000 2.394 265 V HA 0.501 4.560 4.120 -0.102 0.000 0.282 265 V C 1.123 177.150 176.094 -0.112 0.000 1.031 265 V CA -0.883 61.369 62.300 -0.079 0.000 0.881 265 V CB 1.574 33.351 31.823 -0.077 0.000 0.982 265 V HN 0.319 nan 8.190 nan 0.000 0.451 266 I N 4.485 124.987 120.570 -0.113 0.000 2.692 266 I HA 0.039 4.148 4.170 -0.102 0.000 0.284 266 I C 0.265 176.252 176.117 -0.218 0.000 1.159 266 I CA -0.151 61.062 61.300 -0.145 0.000 1.423 266 I CB 0.565 38.494 38.000 -0.120 0.000 1.380 266 I HN 0.432 nan 8.210 nan 0.000 0.580 267 L N 6.365 127.415 121.223 -0.289 0.000 2.499 267 L HA 0.044 4.323 4.340 -0.102 0.000 0.273 267 L C 1.373 177.949 176.870 -0.489 0.000 1.195 267 L CA 0.751 55.307 54.840 -0.472 0.000 0.882 267 L CB 0.902 42.640 42.059 -0.534 0.000 1.133 267 L HN 0.819 nan 8.230 nan 0.000 0.483 268 A N 6.559 129.028 122.820 -0.586 0.000 1.909 268 A HA -0.203 4.056 4.320 -0.102 0.000 0.221 268 A C -0.524 176.713 177.584 -0.577 0.000 1.223 268 A CA 2.291 54.019 52.037 -0.516 0.000 0.658 268 A CB -2.202 16.474 19.000 -0.539 0.000 0.831 268 A HN 0.865 nan 8.150 nan 0.000 0.462 269 P HA -0.106 nan 4.420 nan 0.000 0.218 269 P C 1.357 178.468 177.300 -0.313 0.000 1.148 269 P CA 0.922 63.600 63.100 -0.702 0.000 0.822 269 P CB -0.135 31.081 31.700 -0.807 0.000 0.784 270 L N -0.985 120.059 121.223 -0.297 0.000 2.095 270 L HA -0.102 4.177 4.340 -0.102 0.000 0.204 270 L C 2.627 179.422 176.870 -0.124 0.000 1.080 270 L CA 1.236 55.974 54.840 -0.170 0.000 0.759 270 L CB -1.066 40.896 42.059 -0.162 0.000 0.914 270 L HN -0.065 nan 8.230 nan 0.000 0.439 271 Q N -0.141 119.573 119.800 -0.144 0.000 2.181 271 Q HA -0.254 4.025 4.340 -0.102 0.000 0.205 271 Q C 2.232 178.199 176.000 -0.055 0.000 0.980 271 Q CA 1.432 57.180 55.803 -0.091 0.000 0.862 271 Q CB -0.208 28.474 28.738 -0.094 0.000 0.905 271 Q HN 0.382 nan 8.270 nan 0.000 0.429 272 R N 0.830 121.297 120.500 -0.054 0.000 2.066 272 R HA -0.049 4.229 4.340 -0.102 0.000 0.232 272 R C 1.245 177.547 176.300 0.004 0.000 1.131 272 R CA 1.206 57.305 56.100 -0.001 0.000 0.955 272 R CB 0.169 30.496 30.300 0.045 0.000 0.851 272 R HN 0.226 nan 8.270 nan 0.000 0.432 273 N N -0.532 118.162 118.700 -0.010 0.000 2.434 273 N HA -0.022 4.657 4.740 -0.102 0.000 0.196 273 N C 0.047 175.556 175.510 -0.001 0.000 1.183 273 N CA 0.674 53.727 53.050 0.005 0.000 0.849 273 N CB 0.983 39.477 38.487 0.011 0.000 0.992 273 N HN 0.211 nan 8.380 nan 0.000 0.460 274 T N -1.124 113.422 114.554 -0.013 0.000 2.975 274 T HA 0.359 4.648 4.350 -0.102 0.000 0.261 274 T C 0.589 175.284 174.700 -0.009 0.000 0.984 274 T CA -0.163 61.929 62.100 -0.013 0.000 0.911 274 T CB 0.893 69.746 68.868 -0.026 0.000 1.127 274 T HN 0.229 nan 8.240 nan 0.000 0.514 275 A N 0.000 122.816 122.820 -0.007 0.000 2.254 275 A HA 0.000 4.259 4.320 -0.102 0.000 0.244 275 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 275 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 275 A HN 0.000 nan 8.150 nan 0.000 0.486