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 3lbe_1_D DATA FIRST_RESID 4 DATA SEQUENCE NHLHEIRVFE NFDMVSFEKG HVIVTTEVVD KSLNYYGFAH GGYIFTLCDQ DATA SEQUENCE ISGLVSISTG FDAVTLQSSI NYLKSGKLGD TLLIDGRCVH DGRTTKVVDV DATA SEQUENCE TVTNQLKQEV AKATFTMFVT GKR 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.327 175.510 -0.305 0.000 1.280 4 N CA 0.000 52.882 53.050 -0.280 0.000 0.885 4 N CB 0.000 38.341 38.487 -0.243 0.000 1.341 5 H N 0.563 119.478 119.070 -0.258 0.000 3.237 5 H HA -0.165 4.391 4.556 0.000 0.000 0.231 5 H C 0.762 175.954 175.328 -0.226 0.000 1.148 5 H CA 0.757 56.590 56.048 -0.358 0.000 1.155 5 H CB -0.810 28.550 29.762 -0.669 0.000 1.210 5 H HN 0.370 nan 8.280 nan 0.000 0.317 6 L N 0.152 121.243 121.223 -0.221 0.000 2.418 6 L HA 0.012 4.352 4.340 0.000 0.000 0.218 6 L C 1.655 178.216 176.870 -0.514 0.000 1.125 6 L CA 1.524 56.132 54.840 -0.387 0.000 0.835 6 L CB -0.032 41.694 42.059 -0.555 0.000 0.953 6 L HN 0.492 nan 8.230 nan 0.000 0.454 7 H N -1.548 117.492 119.070 -0.050 0.000 2.475 7 H HA 0.265 4.822 4.556 0.000 0.000 0.276 7 H C 0.864 176.182 175.328 -0.017 0.000 1.126 7 H CA -0.052 55.969 56.048 -0.044 0.000 1.023 7 H CB 0.534 30.261 29.762 -0.057 0.000 1.669 7 H HN 0.266 nan 8.280 nan 0.000 0.573 8 E N 1.109 121.352 120.200 0.070 0.000 2.107 8 E HA 0.022 4.372 4.350 0.000 0.000 0.191 8 E C 1.222 177.880 176.600 0.095 0.000 0.982 8 E CA 0.679 57.129 56.400 0.084 0.000 0.809 8 E CB 0.815 30.572 29.700 0.095 0.000 0.756 8 E HN 0.590 nan 8.360 nan 0.000 0.459 9 I N -2.835 117.794 120.570 0.097 0.000 2.969 9 I HA 0.427 4.597 4.170 0.000 0.000 0.307 9 I C -0.215 175.915 176.117 0.022 0.000 1.149 9 I CA -1.408 59.944 61.300 0.088 0.000 1.008 9 I CB 2.377 40.455 38.000 0.129 0.000 1.232 9 I HN -0.333 nan 8.210 nan 0.000 0.435 10 R N 2.531 123.003 120.500 -0.047 0.000 2.442 10 R HA 0.437 4.777 4.340 0.000 0.000 0.291 10 R C -1.197 174.854 176.300 -0.415 0.000 1.069 10 R CA -0.315 55.623 56.100 -0.270 0.000 1.022 10 R CB 0.925 30.977 30.300 -0.413 0.000 0.976 10 R HN 0.626 nan 8.270 nan 0.000 0.443 11 V N 7.301 126.994 119.914 -0.370 0.000 2.368 11 V HA 0.120 4.240 4.120 0.000 0.000 0.266 11 V C 0.245 176.141 176.094 -0.330 0.000 1.045 11 V CA -0.026 62.137 62.300 -0.229 0.000 0.899 11 V CB 0.806 32.493 31.823 -0.228 0.000 1.006 11 V HN 0.785 nan 8.190 nan 0.000 0.470 12 F N 1.227 121.248 119.950 0.118 0.000 2.374 12 F HA 0.266 4.793 4.527 0.000 0.000 0.291 12 F C 1.238 177.121 175.800 0.138 0.000 1.084 12 F CA 0.287 58.357 58.000 0.116 0.000 1.413 12 F CB 0.434 39.508 39.000 0.123 0.000 1.099 12 F HN 0.350 nan 8.300 nan 0.000 0.534 13 E N 1.192 121.587 120.200 0.325 0.000 2.191 13 E HA 0.207 4.557 4.350 0.000 0.000 0.263 13 E C -0.946 175.802 176.600 0.246 0.000 0.881 13 E CA -0.718 55.853 56.400 0.286 0.000 0.757 13 E CB 0.968 30.817 29.700 0.248 0.000 1.147 13 E HN 0.005 nan 8.360 nan 0.000 0.414 14 N N 2.436 121.232 118.700 0.160 0.000 2.345 14 N HA 0.130 4.870 4.740 0.000 0.000 0.243 14 N C -0.222 175.367 175.510 0.131 0.000 1.246 14 N CA 0.582 53.646 53.050 0.024 0.000 0.863 14 N CB 0.062 38.559 38.487 0.016 0.000 1.096 14 N HN 0.371 nan 8.380 nan 0.000 0.446 15 F N -1.919 118.045 119.950 0.023 0.000 2.713 15 F HA 0.504 5.031 4.527 -0.000 0.000 0.311 15 F C -1.260 174.540 175.800 0.000 0.000 1.141 15 F CA -1.282 56.726 58.000 0.013 0.000 0.939 15 F CB 1.264 40.259 39.000 -0.007 0.000 1.325 15 F HN 0.072 nan 8.300 nan 0.000 0.453 16 D N 2.379 122.936 120.400 0.262 0.000 2.278 16 D HA 0.329 4.969 4.640 0.000 0.000 0.245 16 D C -0.703 175.763 176.300 0.276 0.000 1.052 16 D CA -0.307 53.790 54.000 0.162 0.000 0.834 16 D CB 2.250 43.098 40.800 0.080 0.000 1.194 16 D HN 0.655 nan 8.370 nan 0.000 0.481 17 M N 2.578 122.322 119.600 0.241 0.000 2.238 17 M HA 0.015 4.495 4.480 0.000 0.000 0.350 17 M C -0.141 176.222 176.300 0.105 0.000 1.321 17 M CA 0.293 55.716 55.300 0.206 0.000 1.097 17 M CB 0.937 33.646 32.600 0.182 0.000 1.713 17 M HN 0.225 nan 8.290 nan 0.000 0.455 18 V N 2.255 122.207 119.914 0.063 0.000 2.743 18 V HA 0.327 4.447 4.120 0.000 0.000 0.237 18 V C 0.238 176.338 176.094 0.009 0.000 1.113 18 V CA 1.060 63.374 62.300 0.024 0.000 1.141 18 V CB 0.426 32.247 31.823 -0.004 0.000 0.873 18 V HN 0.955 nan 8.190 nan 0.000 0.486 19 S N -0.710 114.977 115.700 -0.022 0.000 2.537 19 S HA 0.683 5.153 4.470 0.000 0.000 0.270 19 S C -1.403 173.173 174.600 -0.039 0.000 1.142 19 S CA -0.442 57.738 58.200 -0.033 0.000 0.870 19 S CB 2.303 65.441 63.200 -0.103 0.000 1.112 19 S HN 0.167 nan 8.310 nan 0.000 0.466 20 F N 1.290 121.134 119.950 -0.178 0.000 2.659 20 F HA 0.610 5.137 4.527 0.000 0.000 0.342 20 F C -0.593 175.082 175.800 -0.208 0.000 1.168 20 F CA -0.104 57.734 58.000 -0.269 0.000 1.003 20 F CB 1.119 39.827 39.000 -0.487 0.000 1.267 20 F HN 0.853 nan 8.300 nan 0.000 0.463 21 E N 3.027 123.011 120.200 -0.360 0.000 2.410 21 E HA 0.273 4.623 4.350 0.000 0.000 0.269 21 E C -1.421 175.015 176.600 -0.274 0.000 0.937 21 E CA -1.513 54.779 56.400 -0.180 0.000 0.793 21 E CB 1.778 31.435 29.700 -0.071 0.000 1.314 21 E HN 0.382 nan 8.360 nan 0.000 0.447 22 K N 0.660 120.989 120.400 -0.118 0.000 2.430 22 K HA 0.074 4.394 4.320 0.000 0.000 0.280 22 K C 0.575 177.115 176.600 -0.100 0.000 1.063 22 K CA 1.218 57.444 56.287 -0.101 0.000 1.071 22 K CB -0.398 32.086 32.500 -0.027 0.000 0.899 22 K HN 0.770 nan 8.250 nan 0.000 0.473 23 G N 3.191 111.907 108.800 -0.139 0.000 2.162 23 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 23 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 23 G C -0.433 174.432 174.900 -0.058 0.000 0.976 23 G CA 0.704 45.745 45.100 -0.098 0.000 0.655 23 G HN 0.843 nan 8.290 nan 0.000 0.533 24 H N -1.053 117.862 119.070 -0.258 0.000 3.277 24 H HA 0.583 5.139 4.556 0.000 0.000 0.329 24 H C -1.108 174.041 175.328 -0.299 0.000 1.034 24 H CA -0.272 55.640 56.048 -0.226 0.000 1.530 24 H CB 1.301 30.971 29.762 -0.153 0.000 1.837 24 H HN 0.345 nan 8.280 nan 0.000 0.493 25 V N 6.834 126.545 119.914 -0.339 0.000 2.656 25 V HA 0.505 4.625 4.120 0.000 0.000 0.307 25 V C -0.052 175.840 176.094 -0.337 0.000 1.051 25 V CA -0.662 61.389 62.300 -0.415 0.000 0.893 25 V CB 2.024 33.618 31.823 -0.381 0.000 0.999 25 V HN 0.670 nan 8.190 nan 0.000 0.426 26 I N 4.825 125.218 120.570 -0.295 0.000 2.498 26 I HA 0.728 4.898 4.170 0.000 0.000 0.290 26 I C -0.558 175.481 176.117 -0.130 0.000 1.032 26 I CA -0.893 60.285 61.300 -0.204 0.000 1.073 26 I CB 2.105 39.986 38.000 -0.198 0.000 1.251 26 I HN 0.544 nan 8.210 nan 0.000 0.426 27 V N 1.627 121.463 119.914 -0.129 0.000 3.141 27 V HA 0.800 4.920 4.120 0.000 0.000 0.312 27 V C -0.732 175.354 176.094 -0.013 0.000 1.157 27 V CA -0.405 61.858 62.300 -0.063 0.000 1.041 27 V CB 2.109 33.804 31.823 -0.214 0.000 1.071 27 V HN 0.759 nan 8.190 nan 0.000 0.441 28 T N 0.545 115.144 114.554 0.074 0.000 2.906 28 T HA 0.762 5.112 4.350 0.000 0.000 0.295 28 T C -0.747 174.031 174.700 0.130 0.000 1.061 28 T CA 0.267 62.411 62.100 0.075 0.000 1.000 28 T CB 1.826 70.730 68.868 0.061 0.000 1.103 28 T HN 1.430 nan 8.240 nan 0.000 0.486 29 T N 2.040 116.665 114.554 0.119 0.000 2.792 29 T HA 0.601 4.951 4.350 0.000 0.000 0.303 29 T C -1.828 172.958 174.700 0.142 0.000 1.310 29 T CA -0.507 61.685 62.100 0.153 0.000 1.007 29 T CB 1.936 70.928 68.868 0.207 0.000 1.335 29 T HN 0.609 nan 8.240 nan 0.000 0.504 30 E N 0.901 121.188 120.200 0.146 0.000 2.187 30 E HA 0.563 4.913 4.350 0.000 0.000 0.268 30 E C -0.908 175.771 176.600 0.132 0.000 0.896 30 E CA -0.517 55.954 56.400 0.120 0.000 0.766 30 E CB 1.777 31.525 29.700 0.081 0.000 1.142 30 E HN 0.422 nan 8.360 nan 0.000 0.408 31 V N 4.875 124.859 119.914 0.116 0.000 2.446 31 V HA 0.178 4.298 4.120 0.000 0.000 0.276 31 V C 0.295 176.391 176.094 0.003 0.000 1.030 31 V CA -0.124 62.207 62.300 0.052 0.000 1.033 31 V CB 0.053 31.918 31.823 0.069 0.000 0.993 31 V HN 0.507 nan 8.190 nan 0.000 0.477 32 V N 1.730 121.612 119.914 -0.053 0.000 3.204 32 V HA 0.553 4.673 4.120 0.000 0.000 0.316 32 V C 1.033 177.093 176.094 -0.057 0.000 1.160 32 V CA -0.359 61.922 62.300 -0.031 0.000 1.044 32 V CB 1.694 33.514 31.823 -0.006 0.000 1.136 32 V HN 0.613 nan 8.190 nan 0.000 0.455 33 D N 0.431 120.815 120.400 -0.026 0.000 2.133 33 D HA -0.267 4.373 4.640 0.000 0.000 0.195 33 D C 1.894 178.170 176.300 -0.041 0.000 0.997 33 D CA 2.302 56.288 54.000 -0.023 0.000 0.840 33 D CB -0.030 40.767 40.800 -0.004 0.000 0.947 33 D HN 0.775 nan 8.370 nan 0.000 0.452 34 K N -0.510 119.866 120.400 -0.041 0.000 2.218 34 K HA -0.123 4.197 4.320 0.000 0.000 0.205 34 K C 1.335 177.901 176.600 -0.057 0.000 1.046 34 K CA 1.490 57.756 56.287 -0.035 0.000 0.933 34 K CB 0.007 32.504 32.500 -0.006 0.000 0.728 34 K HN 0.102 nan 8.250 nan 0.000 0.454 35 S N 0.204 115.820 115.700 -0.140 0.000 2.556 35 S HA 0.183 4.654 4.470 0.000 0.000 0.216 35 S C 0.268 174.853 174.600 -0.026 0.000 0.970 35 S CA -0.285 57.808 58.200 -0.179 0.000 0.912 35 S CB 0.201 62.866 63.200 -0.893 0.000 0.790 35 S HN 0.149 nan 8.310 nan 0.000 0.504 36 L N 3.700 124.893 121.223 -0.051 0.000 2.349 36 L HA 0.313 4.653 4.340 0.000 0.000 0.275 36 L C 0.454 177.274 176.870 -0.083 0.000 1.115 36 L CA -0.764 54.066 54.840 -0.018 0.000 0.820 36 L CB 0.271 42.322 42.059 -0.013 0.000 1.135 36 L HN 0.238 nan 8.230 nan 0.000 0.445 37 N N 1.013 119.672 118.700 -0.070 0.000 2.418 37 N HA 0.025 4.766 4.740 0.000 0.000 0.283 37 N C 0.290 175.666 175.510 -0.223 0.000 1.267 37 N CA -0.297 52.605 53.050 -0.246 0.000 0.975 37 N CB 0.225 38.605 38.487 -0.177 0.000 1.167 37 N HN 0.315 nan 8.380 nan 0.000 0.581 38 Y N -1.690 118.429 120.300 -0.302 0.000 2.578 38 Y HA 0.069 4.619 4.550 0.000 0.000 0.297 38 Y C 0.611 176.333 175.900 -0.298 0.000 1.176 38 Y CA 0.124 58.046 58.100 -0.296 0.000 1.315 38 Y CB -0.687 37.593 38.460 -0.301 0.000 1.031 38 Y HN 0.479 nan 8.280 nan 0.000 0.524 39 Y N -0.814 119.414 120.300 -0.121 0.000 2.490 39 Y HA 0.334 4.884 4.550 0.000 0.000 0.281 39 Y C 2.035 177.507 175.900 -0.714 0.000 1.174 39 Y CA -0.216 57.648 58.100 -0.393 0.000 1.295 39 Y CB -0.259 37.928 38.460 -0.456 0.000 1.062 39 Y HN 0.139 nan 8.280 nan 0.000 0.522 40 G N -0.638 107.984 108.800 -0.296 0.000 2.136 40 G HA2 -0.266 3.694 3.960 0.000 0.000 0.242 40 G HA3 -0.266 3.694 3.960 0.000 0.000 0.242 40 G C -0.296 174.541 174.900 -0.104 0.000 0.989 40 G CA -0.238 44.729 45.100 -0.222 0.000 0.682 40 G HN 0.115 nan 8.290 nan 0.000 0.522 41 F N 0.679 120.695 119.950 0.109 0.000 2.507 41 F HA 0.813 5.340 4.527 0.000 0.000 0.327 41 F C 0.754 176.599 175.800 0.076 0.000 1.068 41 F CA -1.671 56.385 58.000 0.094 0.000 0.965 41 F CB 1.361 40.428 39.000 0.111 0.000 1.192 41 F HN 0.327 nan 8.300 nan 0.000 0.476 42 A N 1.328 124.319 122.820 0.285 0.000 2.548 42 A HA 0.199 4.519 4.320 0.000 0.000 0.247 42 A C -0.025 177.696 177.584 0.229 0.000 1.067 42 A CA -0.162 51.986 52.037 0.184 0.000 0.757 42 A CB -1.229 17.904 19.000 0.222 0.000 0.996 42 A HN 0.917 nan 8.150 nan 0.000 0.504 43 H N 0.585 119.734 119.070 0.132 0.000 2.679 43 H HA 0.451 5.007 4.556 0.000 0.000 0.369 43 H C 1.299 176.711 175.328 0.139 0.000 1.178 43 H CA -0.097 56.012 56.048 0.102 0.000 1.419 43 H CB 0.730 30.512 29.762 0.032 0.000 1.458 43 H HN 0.449 nan 8.280 nan 0.000 0.605 44 G N 1.493 110.296 108.800 0.004 0.000 2.442 44 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 44 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 44 G C 1.638 176.604 174.900 0.110 0.000 1.141 44 G CA 0.445 45.469 45.100 -0.126 0.000 0.763 44 G HN 0.843 nan 8.290 nan 0.000 0.554 45 G N -0.423 108.402 108.800 0.042 0.000 2.422 45 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 45 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 45 G C 1.561 176.439 174.900 -0.037 0.000 1.140 45 G CA 1.026 46.183 45.100 0.094 0.000 0.775 45 G HN 0.456 nan 8.290 nan 0.000 0.545 46 Y N 1.246 121.112 120.300 -0.722 0.000 2.133 46 Y HA -0.025 4.525 4.550 0.000 0.000 0.287 46 Y C 2.519 178.402 175.900 -0.029 0.000 1.134 46 Y CA 1.295 59.195 58.100 -0.334 0.000 1.133 46 Y CB -0.263 37.951 38.460 -0.410 0.000 0.987 46 Y HN 0.158 nan 8.280 nan 0.000 0.502 47 I N -0.645 119.896 120.570 -0.048 0.000 2.163 47 I HA -0.313 3.857 4.170 0.000 0.000 0.243 47 I C 2.301 178.445 176.117 0.045 0.000 1.085 47 I CA 1.788 63.079 61.300 -0.014 0.000 1.347 47 I CB -0.576 37.592 38.000 0.280 0.000 1.044 47 I HN 0.288 nan 8.210 nan 0.000 0.408 48 F N 1.576 121.570 119.950 0.074 0.000 2.126 48 F HA -0.273 4.254 4.527 0.000 0.000 0.299 48 F C 2.568 178.416 175.800 0.080 0.000 1.096 48 F CA 2.106 60.177 58.000 0.119 0.000 1.255 48 F CB -0.445 38.654 39.000 0.166 0.000 0.997 48 F HN -0.057 nan 8.300 nan 0.000 0.479 49 T N 1.498 116.166 114.554 0.191 0.000 2.788 49 T HA -0.177 4.174 4.350 0.000 0.000 0.268 49 T C 2.100 176.740 174.700 -0.099 0.000 1.044 49 T CA 1.668 63.818 62.100 0.084 0.000 1.139 49 T CB -0.503 68.449 68.868 0.141 0.000 0.867 49 T HN 0.244 nan 8.240 nan 0.000 0.454 50 L N 0.393 121.495 121.223 -0.203 0.000 2.079 50 L HA -0.139 4.201 4.340 0.000 0.000 0.210 50 L C 2.806 179.489 176.870 -0.312 0.000 1.081 50 L CA 1.005 55.694 54.840 -0.251 0.000 0.752 50 L CB -0.696 41.175 42.059 -0.313 0.000 0.896 50 L HN 0.389 nan 8.230 nan 0.000 0.433 51 C N -0.754 118.343 119.300 -0.339 0.000 2.457 51 C HA -0.123 4.338 4.460 0.000 0.000 0.278 51 C C 2.492 176.933 174.990 -0.915 0.000 1.309 51 C CA 0.585 59.317 59.018 -0.477 0.000 1.735 51 C CB -0.634 26.949 27.740 -0.261 0.000 1.992 51 C HN 0.557 nan 8.230 nan 0.000 0.493 52 D N 0.399 120.304 120.400 -0.824 0.000 2.117 52 D HA -0.134 4.507 4.640 0.000 0.000 0.198 52 D C 2.263 178.290 176.300 -0.455 0.000 0.982 52 D CA 1.350 54.867 54.000 -0.806 0.000 0.828 52 D CB -0.223 40.425 40.800 -0.252 0.000 0.967 52 D HN 0.517 nan 8.370 nan 0.000 0.464 53 Q N -0.096 119.546 119.800 -0.264 0.000 2.061 53 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 53 Q C 2.460 178.297 176.000 -0.271 0.000 0.984 53 Q CA 1.069 56.782 55.803 -0.151 0.000 0.846 53 Q CB -0.143 28.554 28.738 -0.068 0.000 0.902 53 Q HN 0.407 nan 8.270 nan 0.000 0.421 54 I N 0.179 120.509 120.570 -0.400 0.000 2.493 54 I HA -0.230 3.941 4.170 0.000 0.000 0.254 54 I C 1.746 177.656 176.117 -0.344 0.000 1.160 54 I CA 0.720 61.789 61.300 -0.386 0.000 1.445 54 I CB 0.123 37.887 38.000 -0.393 0.000 1.086 54 I HN 0.131 nan 8.210 nan 0.000 0.433 55 S N 0.391 115.806 115.700 -0.474 0.000 2.383 55 S HA -0.082 4.388 4.470 0.000 0.000 0.227 55 S C 1.950 176.426 174.600 -0.206 0.000 1.026 55 S CA 1.143 59.099 58.200 -0.407 0.000 0.981 55 S CB -0.478 62.299 63.200 -0.706 0.000 0.818 55 S HN 0.672 nan 8.310 nan 0.000 0.472 56 G N 1.715 110.416 108.800 -0.165 0.000 2.418 56 G HA2 -0.113 3.847 3.960 0.000 0.000 0.217 56 G HA3 -0.113 3.847 3.960 0.000 0.000 0.217 56 G C 1.326 176.224 174.900 -0.002 0.000 1.158 56 G CA 0.483 45.562 45.100 -0.036 0.000 0.771 56 G HN 0.423 nan 8.290 nan 0.000 0.545 57 L N 0.222 121.427 121.223 -0.031 0.000 2.046 57 L HA -0.087 4.253 4.340 0.000 0.000 0.208 57 L C 2.983 179.817 176.870 -0.060 0.000 1.077 57 L CA 0.466 55.334 54.840 0.046 0.000 0.747 57 L CB -0.431 41.646 42.059 0.030 0.000 0.896 57 L HN 0.090 nan 8.230 nan 0.000 0.432 58 V N -1.210 118.614 119.914 -0.151 0.000 2.358 58 V HA -0.285 3.835 4.120 0.000 0.000 0.246 58 V C 2.676 178.712 176.094 -0.096 0.000 1.047 58 V CA 1.957 64.144 62.300 -0.188 0.000 1.035 58 V CB -0.262 31.463 31.823 -0.163 0.000 0.658 58 V HN 0.452 nan 8.190 nan 0.000 0.452 59 S N -0.278 115.403 115.700 -0.031 0.000 2.356 59 S HA -0.166 4.304 4.470 0.000 0.000 0.223 59 S C 1.937 176.596 174.600 0.099 0.000 1.032 59 S CA 1.745 59.969 58.200 0.041 0.000 1.005 59 S CB -0.378 62.859 63.200 0.062 0.000 0.867 59 S HN 0.510 nan 8.310 nan 0.000 0.449 60 I N 1.944 122.577 120.570 0.106 0.000 2.264 60 I HA -0.181 3.989 4.170 0.000 0.000 0.248 60 I C 2.670 178.892 176.117 0.175 0.000 1.111 60 I CA 1.470 62.866 61.300 0.161 0.000 1.382 60 I CB -0.446 37.681 38.000 0.212 0.000 1.060 60 I HN 0.480 nan 8.210 nan 0.000 0.418 61 S N -0.211 115.533 115.700 0.073 0.000 2.442 61 S HA -0.166 4.304 4.470 0.000 0.000 0.236 61 S C 1.927 176.520 174.600 -0.011 0.000 1.007 61 S CA 1.428 59.578 58.200 -0.082 0.000 0.965 61 S CB -0.944 61.851 63.200 -0.675 0.000 0.773 61 S HN 0.601 nan 8.310 nan 0.000 0.504 62 T N -3.073 111.508 114.554 0.045 0.000 3.100 62 T HA 0.483 4.833 4.350 0.000 0.000 0.253 62 T C 1.463 176.283 174.700 0.200 0.000 1.118 62 T CA 0.609 62.780 62.100 0.120 0.000 1.058 62 T CB -0.166 68.785 68.868 0.138 0.000 0.953 62 T HN 1.278 nan 8.240 nan 0.000 0.515 63 G N 0.431 109.283 108.800 0.087 0.000 2.138 63 G HA2 -0.075 3.885 3.960 0.000 0.000 0.193 63 G HA3 -0.075 3.885 3.960 0.000 0.000 0.193 63 G C -0.267 174.306 174.900 -0.546 0.000 0.998 63 G CA -0.463 44.514 45.100 -0.204 0.000 0.668 63 G HN 0.527 nan 8.290 nan 0.000 0.516 64 F N 0.473 120.437 119.950 0.023 0.000 2.588 64 F HA 0.510 5.037 4.527 0.000 0.000 0.310 64 F C -0.171 175.649 175.800 0.033 0.000 1.082 64 F CA -1.130 56.880 58.000 0.017 0.000 0.929 64 F CB 1.629 40.624 39.000 -0.008 0.000 1.254 64 F HN -0.133 nan 8.300 nan 0.000 0.455 65 D N 1.734 122.262 120.400 0.214 0.000 2.302 65 D HA 0.634 5.274 4.640 0.000 0.000 0.248 65 D C -0.593 175.811 176.300 0.175 0.000 1.094 65 D CA 0.281 54.379 54.000 0.163 0.000 0.897 65 D CB 1.844 42.720 40.800 0.126 0.000 1.200 65 D HN 0.674 nan 8.370 nan 0.000 0.429 66 A N 1.000 123.910 122.820 0.149 0.000 2.604 66 A HA 0.560 4.880 4.320 0.000 0.000 0.295 66 A C -0.783 176.895 177.584 0.158 0.000 1.067 66 A CA -0.775 51.352 52.037 0.150 0.000 0.683 66 A CB 1.307 20.376 19.000 0.115 0.000 1.281 66 A HN 0.322 nan 8.150 nan 0.000 0.407 67 V N -0.918 119.113 119.914 0.195 0.000 2.667 67 V HA 0.808 4.928 4.120 0.000 0.000 0.308 67 V C 0.111 176.318 176.094 0.188 0.000 1.048 67 V CA -0.538 61.866 62.300 0.174 0.000 0.928 67 V CB 1.277 33.190 31.823 0.151 0.000 1.004 67 V HN 0.868 nan 8.190 nan 0.000 0.444 68 T N 4.547 119.208 114.554 0.179 0.000 2.799 68 T HA 0.245 4.595 4.350 0.000 0.000 0.296 68 T C 0.665 175.464 174.700 0.164 0.000 0.947 68 T CA 0.334 62.562 62.100 0.213 0.000 1.141 68 T CB 1.047 70.086 68.868 0.285 0.000 0.891 68 T HN 0.803 nan 8.240 nan 0.000 0.533 69 L N 2.248 123.567 121.223 0.159 0.000 2.286 69 L HA 0.376 4.716 4.340 0.000 0.000 0.203 69 L C 0.550 177.459 176.870 0.066 0.000 1.068 69 L CA 1.288 56.190 54.840 0.104 0.000 0.811 69 L CB 0.102 42.251 42.059 0.148 0.000 0.989 69 L HN 0.521 nan 8.230 nan 0.000 0.467 70 Q N -0.453 119.384 119.800 0.061 0.000 2.426 70 Q HA 0.403 4.743 4.340 0.000 0.000 0.278 70 Q C -1.844 174.108 176.000 -0.080 0.000 1.007 70 Q CA -0.254 55.550 55.803 0.001 0.000 0.850 70 Q CB 2.105 30.840 28.738 -0.005 0.000 1.427 70 Q HN 0.114 nan 8.270 nan 0.000 0.391 71 S N 0.965 116.572 115.700 -0.155 0.000 2.536 71 S HA 0.801 5.271 4.470 0.000 0.000 0.271 71 S C -1.622 172.836 174.600 -0.237 0.000 1.134 71 S CA -0.217 57.739 58.200 -0.407 0.000 0.897 71 S CB 1.634 64.370 63.200 -0.773 0.000 1.094 71 S HN 0.467 nan 8.310 nan 0.000 0.473 72 S N 2.832 118.373 115.700 -0.265 0.000 2.532 72 S HA 0.705 5.175 4.470 0.000 0.000 0.299 72 S C -1.087 173.423 174.600 -0.151 0.000 1.105 72 S CA -0.579 57.535 58.200 -0.144 0.000 1.018 72 S CB 1.293 64.431 63.200 -0.104 0.000 1.021 72 S HN 0.714 nan 8.310 nan 0.000 0.483 73 I N 2.701 123.206 120.570 -0.108 0.000 2.647 73 I HA 0.539 4.709 4.170 0.000 0.000 0.295 73 I C -1.630 174.331 176.117 -0.260 0.000 1.078 73 I CA -0.677 60.509 61.300 -0.189 0.000 1.048 73 I CB 1.906 39.799 38.000 -0.178 0.000 1.239 73 I HN 0.537 nan 8.210 nan 0.000 0.421 74 N N 4.948 123.471 118.700 -0.295 0.000 2.342 74 N HA 0.442 5.182 4.740 0.000 0.000 0.293 74 N C -1.892 173.426 175.510 -0.320 0.000 1.026 74 N CA -0.335 52.584 53.050 -0.219 0.000 0.857 74 N CB 1.313 39.744 38.487 -0.094 0.000 1.256 74 N HN 0.352 nan 8.380 nan 0.000 0.484 75 Y N 2.185 122.496 120.300 0.019 0.000 2.434 75 Y HA 0.289 4.839 4.550 0.000 0.000 0.341 75 Y C 0.919 176.811 175.900 -0.013 0.000 0.965 75 Y CA -0.520 57.587 58.100 0.010 0.000 1.205 75 Y CB 0.668 39.139 38.460 0.018 0.000 1.121 75 Y HN 0.469 nan 8.280 nan 0.000 0.507 76 L N 1.954 123.227 121.223 0.083 0.000 2.253 76 L HA 0.216 4.556 4.340 0.000 0.000 0.205 76 L C 0.660 177.537 176.870 0.012 0.000 1.078 76 L CA 0.602 55.461 54.840 0.032 0.000 0.805 76 L CB 0.313 42.376 42.059 0.008 0.000 0.963 76 L HN 0.371 nan 8.230 nan 0.000 0.459 77 K N -0.422 119.984 120.400 0.010 0.000 2.542 77 K HA 0.339 4.660 4.320 0.000 0.000 0.259 77 K C -1.018 175.543 176.600 -0.066 0.000 0.932 77 K CA -0.480 55.783 56.287 -0.041 0.000 0.820 77 K CB 2.230 34.716 32.500 -0.023 0.000 1.345 77 K HN -0.221 nan 8.250 nan 0.000 0.432 78 S N 0.743 116.323 115.700 -0.200 0.000 2.576 78 S HA 0.283 4.753 4.470 0.000 0.000 0.276 78 S C 0.099 174.664 174.600 -0.059 0.000 1.339 78 S CA -0.378 57.661 58.200 -0.267 0.000 1.039 78 S CB 1.132 63.807 63.200 -0.876 0.000 0.902 78 S HN 0.661 nan 8.310 nan 0.000 0.516 79 G N 2.077 110.907 108.800 0.050 0.000 2.372 79 G HA2 0.465 4.426 3.960 0.000 0.000 0.283 79 G HA3 0.465 4.426 3.960 0.000 0.000 0.283 79 G C -0.572 174.428 174.900 0.166 0.000 1.177 79 G CA -0.550 44.622 45.100 0.120 0.000 0.842 79 G HN 0.544 nan 8.290 nan 0.000 0.503 80 K N 0.543 121.031 120.400 0.148 0.000 2.350 80 K HA 0.378 4.698 4.320 0.000 0.000 0.241 80 K C -0.657 176.010 176.600 0.111 0.000 0.994 80 K CA -1.068 55.319 56.287 0.166 0.000 0.839 80 K CB 2.309 34.906 32.500 0.162 0.000 1.244 80 K HN 0.350 nan 8.250 nan 0.000 0.443 81 L N 1.383 122.661 121.223 0.092 0.000 2.601 81 L HA 0.040 4.380 4.340 0.000 0.000 0.277 81 L C 0.982 177.886 176.870 0.057 0.000 1.219 81 L CA 2.120 56.995 54.840 0.057 0.000 0.915 81 L CB -0.337 41.749 42.059 0.045 0.000 1.160 81 L HN 0.959 nan 8.230 nan 0.000 0.494 82 G N 2.407 111.237 108.800 0.050 0.000 2.199 82 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 82 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 82 G C 0.217 175.152 174.900 0.058 0.000 0.982 82 G CA 0.155 45.285 45.100 0.049 0.000 0.632 82 G HN 0.693 nan 8.290 nan 0.000 0.529 83 D N 1.203 121.645 120.400 0.070 0.000 2.423 83 D HA 0.473 5.113 4.640 0.000 0.000 0.238 83 D C 0.556 176.904 176.300 0.080 0.000 1.142 83 D CA 0.855 54.900 54.000 0.075 0.000 0.884 83 D CB 0.858 41.711 40.800 0.088 0.000 1.199 83 D HN 0.108 nan 8.370 nan 0.000 0.438 84 T N 2.220 116.817 114.554 0.070 0.000 2.771 84 T HA 0.476 4.826 4.350 0.000 0.000 0.281 84 T C 0.101 174.843 174.700 0.071 0.000 0.982 84 T CA -0.616 61.527 62.100 0.072 0.000 0.978 84 T CB 0.532 69.434 68.868 0.056 0.000 0.930 84 T HN 0.068 nan 8.240 nan 0.000 0.447 85 L N 3.681 124.953 121.223 0.082 0.000 2.322 85 L HA 0.589 4.929 4.340 0.000 0.000 0.281 85 L C -0.710 176.184 176.870 0.041 0.000 1.014 85 L CA -1.156 53.723 54.840 0.066 0.000 0.815 85 L CB 1.537 43.647 42.059 0.084 0.000 1.247 85 L HN 0.359 nan 8.230 nan 0.000 0.421 86 L N 4.762 125.998 121.223 0.021 0.000 2.280 86 L HA 0.546 4.886 4.340 0.000 0.000 0.287 86 L C -0.724 176.132 176.870 -0.023 0.000 1.023 86 L CA 0.012 54.853 54.840 0.002 0.000 0.819 86 L CB 1.154 43.216 42.059 0.005 0.000 1.212 86 L HN 0.352 nan 8.230 nan 0.000 0.420 87 I N 5.019 125.557 120.570 -0.054 0.000 2.362 87 I HA 0.397 4.567 4.170 0.000 0.000 0.289 87 I C -0.496 175.558 176.117 -0.104 0.000 0.994 87 I CA -0.182 61.063 61.300 -0.093 0.000 1.158 87 I CB 1.522 39.433 38.000 -0.149 0.000 1.315 87 I HN 0.487 nan 8.210 nan 0.000 0.451 88 D N 5.452 125.807 120.400 -0.074 0.000 2.492 88 D HA 0.498 5.138 4.640 0.000 0.000 0.248 88 D C -0.537 175.738 176.300 -0.041 0.000 1.101 88 D CA -0.364 53.616 54.000 -0.035 0.000 0.840 88 D CB 2.126 42.948 40.800 0.037 0.000 1.209 88 D HN 0.672 nan 8.370 nan 0.000 0.524 89 G N 2.922 111.690 108.800 -0.053 0.000 2.416 89 G HA2 0.533 4.493 3.960 0.000 0.000 0.324 89 G HA3 0.533 4.493 3.960 0.000 0.000 0.324 89 G C -0.684 174.225 174.900 0.015 0.000 1.194 89 G CA -0.748 44.309 45.100 -0.071 0.000 0.922 89 G HN 0.470 nan 8.290 nan 0.000 0.467 90 R N 1.634 122.120 120.500 -0.025 0.000 2.532 90 R HA 0.425 4.765 4.340 0.000 0.000 0.297 90 R C -0.829 175.436 176.300 -0.057 0.000 0.984 90 R CA -0.635 55.435 56.100 -0.051 0.000 0.884 90 R CB 1.563 31.778 30.300 -0.141 0.000 1.182 90 R HN 0.577 nan 8.270 nan 0.000 0.442 91 C N 5.675 124.939 119.300 -0.060 0.000 2.627 91 C HA 0.224 4.684 4.460 0.000 0.000 0.404 91 C C 1.638 176.606 174.990 -0.037 0.000 1.340 91 C CA -0.255 58.736 59.018 -0.045 0.000 1.758 91 C CB -0.404 27.303 27.740 -0.056 0.000 2.501 91 C HN 0.713 nan 8.230 nan 0.000 0.588 92 V N 2.675 122.587 119.914 -0.004 0.000 3.578 92 V HA 0.348 4.468 4.120 0.000 0.000 0.290 92 V C 0.201 176.342 176.094 0.078 0.000 1.376 92 V CA 0.575 62.883 62.300 0.012 0.000 1.083 92 V CB -1.016 30.811 31.823 0.007 0.000 0.911 92 V HN 0.956 nan 8.190 nan 0.000 0.433 93 H N 0.290 119.333 119.070 -0.046 0.000 3.224 93 H HA 0.555 5.112 4.556 0.000 0.000 0.331 93 H C -1.687 173.602 175.328 -0.065 0.000 1.002 93 H CA -0.294 55.723 56.048 -0.051 0.000 1.473 93 H CB 1.540 31.275 29.762 -0.046 0.000 1.830 93 H HN 0.179 nan 8.280 nan 0.000 0.485 94 D N 3.751 123.864 120.400 -0.479 0.000 2.622 94 D HA 0.284 4.924 4.640 0.000 0.000 0.262 94 D C 0.390 176.365 176.300 -0.542 0.000 1.189 94 D CA 0.011 53.782 54.000 -0.382 0.000 0.985 94 D CB -0.100 40.578 40.800 -0.203 0.000 0.994 94 D HN 0.742 nan 8.370 nan 0.000 0.513 95 G N 0.836 109.210 108.800 -0.710 0.000 2.528 95 G HA2 0.170 4.130 3.960 0.000 0.000 0.289 95 G HA3 0.170 4.130 3.960 0.000 0.000 0.289 95 G C 0.936 175.606 174.900 -0.384 0.000 1.192 95 G CA -0.643 44.139 45.100 -0.530 0.000 0.921 95 G HN 0.376 nan 8.290 nan 0.000 0.512 96 R N -1.160 119.175 120.500 -0.275 0.000 2.073 96 R HA -0.071 4.269 4.340 0.000 0.000 0.234 96 R C 1.901 178.001 176.300 -0.332 0.000 1.134 96 R CA 2.315 58.244 56.100 -0.284 0.000 0.952 96 R CB -0.277 29.926 30.300 -0.162 0.000 0.850 96 R HN 0.494 nan 8.270 nan 0.000 0.433 97 T N -1.048 113.338 114.554 -0.280 0.000 3.000 97 T HA 0.075 4.425 4.350 0.000 0.000 0.248 97 T C 0.220 174.665 174.700 -0.425 0.000 1.034 97 T CA 0.670 62.535 62.100 -0.392 0.000 1.060 97 T CB 0.718 69.391 68.868 -0.325 0.000 0.983 97 T HN 0.499 nan 8.240 nan 0.000 0.482 98 T N 0.720 115.146 114.554 -0.213 0.000 2.893 98 T HA 0.685 5.035 4.350 0.000 0.000 0.291 98 T C -1.407 173.269 174.700 -0.040 0.000 1.028 98 T CA -1.011 61.034 62.100 -0.091 0.000 0.995 98 T CB 2.324 71.214 68.868 0.037 0.000 1.051 98 T HN -0.258 nan 8.240 nan 0.000 0.470 99 K N 2.018 122.412 120.400 -0.010 0.000 2.270 99 K HA 0.681 5.001 4.320 0.000 0.000 0.255 99 K C -1.128 175.523 176.600 0.085 0.000 0.936 99 K CA -0.845 55.444 56.287 0.004 0.000 0.809 99 K CB 2.506 34.983 32.500 -0.038 0.000 1.131 99 K HN 0.567 nan 8.250 nan 0.000 0.427 100 V N 2.373 122.354 119.914 0.112 0.000 2.448 100 V HA 0.403 4.523 4.120 0.000 0.000 0.295 100 V C -0.427 175.706 176.094 0.066 0.000 1.025 100 V CA -0.961 61.397 62.300 0.097 0.000 0.859 100 V CB 1.933 33.807 31.823 0.086 0.000 0.988 100 V HN 0.428 nan 8.190 nan 0.000 0.431 101 V N 3.311 123.271 119.914 0.075 0.000 2.487 101 V HA 0.478 4.599 4.120 0.000 0.000 0.298 101 V C -0.744 175.386 176.094 0.060 0.000 1.028 101 V CA -0.710 61.613 62.300 0.038 0.000 0.860 101 V CB 2.038 33.857 31.823 -0.006 0.000 0.991 101 V HN 0.784 nan 8.190 nan 0.000 0.427 102 D N 3.061 123.470 120.400 0.015 0.000 2.249 102 D HA 0.556 5.196 4.640 0.000 0.000 0.246 102 D C -0.530 175.764 176.300 -0.010 0.000 1.114 102 D CA 0.115 54.121 54.000 0.011 0.000 0.854 102 D CB 2.033 42.823 40.800 -0.016 0.000 1.132 102 D HN 0.281 nan 8.370 nan 0.000 0.461 103 V N 2.105 122.021 119.914 0.003 0.000 2.604 103 V HA 0.582 4.702 4.120 0.000 0.000 0.305 103 V C 0.332 176.404 176.094 -0.036 0.000 1.043 103 V CA -0.785 61.491 62.300 -0.040 0.000 0.888 103 V CB 1.966 33.744 31.823 -0.075 0.000 0.995 103 V HN 0.693 nan 8.190 nan 0.000 0.429 104 T N 1.072 115.599 114.554 -0.044 0.000 2.887 104 T HA 0.827 5.177 4.350 0.000 0.000 0.288 104 T C -0.914 173.761 174.700 -0.042 0.000 1.021 104 T CA -0.772 61.305 62.100 -0.037 0.000 1.000 104 T CB 1.883 70.735 68.868 -0.026 0.000 1.034 104 T HN 0.345 nan 8.240 nan 0.000 0.467 105 V N 2.521 122.416 119.914 -0.032 0.000 2.483 105 V HA 0.640 4.760 4.120 0.000 0.000 0.297 105 V C -0.192 175.902 176.094 -0.001 0.000 1.027 105 V CA -0.576 61.711 62.300 -0.021 0.000 0.855 105 V CB 1.739 33.553 31.823 -0.015 0.000 0.995 105 V HN 1.191 nan 8.190 nan 0.000 0.424 106 T N 4.174 118.731 114.554 0.005 0.000 2.876 106 T HA 0.461 4.811 4.350 0.000 0.000 0.289 106 T C -0.265 174.450 174.700 0.024 0.000 1.014 106 T CA -0.725 61.382 62.100 0.012 0.000 0.986 106 T CB 1.752 70.624 68.868 0.007 0.000 1.021 106 T HN 0.832 nan 8.240 nan 0.000 0.458 107 N N 1.293 120.010 118.700 0.028 0.000 2.448 107 N HA 0.180 4.920 4.740 0.000 0.000 0.274 107 N C 0.914 176.442 175.510 0.030 0.000 1.239 107 N CA -0.722 52.350 53.050 0.036 0.000 0.982 107 N CB 0.485 38.997 38.487 0.041 0.000 1.199 107 N HN 0.578 nan 8.380 nan 0.000 0.576 108 Q N -1.078 118.742 119.800 0.034 0.000 2.291 108 Q HA 0.125 4.465 4.340 0.000 0.000 0.205 108 Q C 0.945 176.959 176.000 0.024 0.000 0.970 108 Q CA 0.855 56.675 55.803 0.029 0.000 0.876 108 Q CB -0.194 28.563 28.738 0.031 0.000 0.935 108 Q HN 0.567 nan 8.270 nan 0.000 0.455 109 L N 0.216 121.453 121.223 0.023 0.000 2.612 109 L HA 0.025 4.365 4.340 0.000 0.000 0.230 109 L C 0.012 176.892 176.870 0.016 0.000 1.140 109 L CA -0.017 54.835 54.840 0.019 0.000 0.896 109 L CB 0.175 42.246 42.059 0.020 0.000 1.065 109 L HN 0.052 nan 8.230 nan 0.000 0.447 110 K N 0.196 120.605 120.400 0.016 0.000 3.129 110 K HA -0.198 4.122 4.320 0.000 0.000 0.273 110 K C -0.158 176.448 176.600 0.010 0.000 1.123 110 K CA 0.834 57.129 56.287 0.012 0.000 0.800 110 K CB -2.043 30.463 32.500 0.010 0.000 1.238 110 K HN 0.511 nan 8.250 nan 0.000 0.492 111 Q N 0.422 120.229 119.800 0.012 0.000 2.243 111 Q HA 0.300 4.640 4.340 0.000 0.000 0.252 111 Q C -0.018 175.987 176.000 0.009 0.000 0.909 111 Q CA -0.429 55.380 55.803 0.009 0.000 0.922 111 Q CB 1.526 30.270 28.738 0.010 0.000 1.215 111 Q HN 0.129 nan 8.270 nan 0.000 0.427 112 E N 1.698 121.901 120.200 0.004 0.000 2.257 112 E HA 0.037 4.387 4.350 0.000 0.000 0.278 112 E C -0.045 176.560 176.600 0.008 0.000 1.049 112 E CA -0.172 56.229 56.400 0.002 0.000 0.876 112 E CB 0.774 30.471 29.700 -0.005 0.000 1.035 112 E HN 0.468 nan 8.360 nan 0.000 0.419 113 V N 3.625 123.548 119.914 0.016 0.000 2.575 113 V HA 0.230 4.350 4.120 0.000 0.000 0.242 113 V C 0.396 176.514 176.094 0.040 0.000 1.045 113 V CA 1.306 63.627 62.300 0.034 0.000 1.065 113 V CB 0.310 32.165 31.823 0.055 0.000 0.717 113 V HN 0.742 nan 8.190 nan 0.000 0.467 114 A N 0.301 123.126 122.820 0.008 0.000 2.610 114 A HA 0.774 5.094 4.320 0.000 0.000 0.291 114 A C -1.180 176.365 177.584 -0.066 0.000 1.086 114 A CA -0.676 51.334 52.037 -0.044 0.000 0.677 114 A CB 1.681 20.646 19.000 -0.057 0.000 1.278 114 A HN 0.308 nan 8.150 nan 0.000 0.414 115 K N 0.020 120.357 120.400 -0.105 0.000 2.523 115 K HA 0.873 5.193 4.320 0.000 0.000 0.257 115 K C -0.867 175.679 176.600 -0.089 0.000 0.932 115 K CA -0.304 55.938 56.287 -0.075 0.000 0.812 115 K CB 2.334 34.801 32.500 -0.054 0.000 1.326 115 K HN 1.751 nan 8.250 nan 0.000 0.433 116 A N 1.308 124.107 122.820 -0.034 0.000 2.556 116 A HA 0.757 5.077 4.320 0.000 0.000 0.294 116 A C -1.273 176.337 177.584 0.043 0.000 1.091 116 A CA -0.784 51.245 52.037 -0.013 0.000 0.704 116 A CB 2.186 21.232 19.000 0.076 0.000 1.300 116 A HN 0.628 nan 8.150 nan 0.000 0.406 117 T N 1.079 115.619 114.554 -0.023 0.000 2.841 117 T HA 0.617 4.967 4.350 0.000 0.000 0.285 117 T C -1.254 173.413 174.700 -0.057 0.000 0.991 117 T CA 0.097 62.213 62.100 0.026 0.000 0.966 117 T CB 0.367 69.222 68.868 -0.023 0.000 0.962 117 T HN 0.350 nan 8.240 nan 0.000 0.438 118 F N 1.636 121.557 119.950 -0.049 0.000 2.458 118 F HA 0.447 4.974 4.527 0.000 0.000 0.336 118 F C 0.804 176.603 175.800 -0.003 0.000 1.114 118 F CA -0.783 57.198 58.000 -0.031 0.000 0.987 118 F CB 1.908 40.867 39.000 -0.068 0.000 1.130 118 F HN 0.352 nan 8.300 nan 0.000 0.458 119 T N 5.497 120.130 114.554 0.132 0.000 2.756 119 T HA 0.462 4.812 4.350 0.000 0.000 0.290 119 T C -0.130 174.666 174.700 0.160 0.000 0.985 119 T CA -0.658 61.511 62.100 0.116 0.000 0.955 119 T CB 0.574 69.483 68.868 0.068 0.000 0.930 119 T HN 0.227 nan 8.240 nan 0.000 0.451 120 M N 3.355 123.045 119.600 0.151 0.000 2.336 120 M HA 0.474 4.954 4.480 0.000 0.000 0.342 120 M C -0.756 175.642 176.300 0.163 0.000 1.128 120 M CA -1.161 54.236 55.300 0.161 0.000 1.016 120 M CB 1.359 34.027 32.600 0.114 0.000 1.665 120 M HN 0.556 nan 8.290 nan 0.000 0.445 121 F N 2.440 122.421 119.950 0.052 0.000 2.404 121 F HA 0.492 5.019 4.527 -0.000 0.000 0.354 121 F C -0.312 175.509 175.800 0.035 0.000 1.122 121 F CA -0.688 57.334 58.000 0.036 0.000 1.080 121 F CB 0.884 39.907 39.000 0.038 0.000 1.131 121 F HN 0.288 nan 8.300 nan 0.000 0.471 122 V N 5.597 125.312 119.914 -0.331 0.000 2.521 122 V HA 0.076 4.197 4.120 0.000 0.000 0.286 122 V C 0.908 176.983 176.094 -0.031 0.000 1.034 122 V CA 0.798 63.003 62.300 -0.157 0.000 1.045 122 V CB 0.984 32.632 31.823 -0.292 0.000 0.974 122 V HN 0.956 nan 8.190 nan 0.000 0.480 123 T N 0.458 115.090 114.554 0.129 0.000 2.985 123 T HA 0.538 4.888 4.350 0.000 0.000 0.254 123 T C 0.599 175.386 174.700 0.145 0.000 1.021 123 T CA 0.371 62.575 62.100 0.173 0.000 0.957 123 T CB 0.578 69.560 68.868 0.190 0.000 1.047 123 T HN 1.234 nan 8.240 nan 0.000 0.511 124 G N 0.568 109.472 108.800 0.173 0.000 2.321 124 G HA2 0.418 4.378 3.960 0.000 0.000 0.298 124 G HA3 0.418 4.378 3.960 0.000 0.000 0.298 124 G C -2.037 172.993 174.900 0.217 0.000 1.385 124 G CA -1.118 44.085 45.100 0.173 0.000 0.856 124 G HN 0.288 nan 8.290 nan 0.000 0.584 125 K N 0.207 120.661 120.400 0.089 0.000 2.249 125 K HA 0.637 4.957 4.320 0.000 0.000 0.280 125 K C 0.720 177.240 176.600 -0.133 0.000 1.033 125 K CA -0.569 55.617 56.287 -0.168 0.000 0.946 125 K CB 1.030 33.415 32.500 -0.191 0.000 1.005 125 K HN 0.663 nan 8.250 nan 0.000 0.469 126 R N 0.000 120.373 120.500 -0.211 0.000 2.786 126 R HA 0.000 4.340 4.340 0.000 0.000 0.208 126 R CA 0.000 56.046 56.100 -0.090 0.000 0.921 126 R CB 0.000 30.258 30.300 -0.071 0.000 0.687 126 R HN 0.000 nan 8.270 nan 0.000 0.535