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 2gm3_1_D DATA FIRST_RESID 5 DATA SEQUENCE PTKVXVAVNA STIKDYPNPS ISCKRAFEWT LEKIVRSNTS DFKILLLHVQ DATA SEQUENCE VXXXXXXXXX XSIYASPEDF RDXRQSNKAK GLHLLEFFVN KCHEIGVGCE DATA SEQUENCE AWIKTGDPKD VICQEVKRVR PDFLVVGSRG LGXXXXXXXX TVSAFCVKHA DATA SEQUENCE ECPVXTIKRN ADETPSDPAD D 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 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.253 177.300 -0.078 0.000 1.155 5 P CA 0.000 63.032 63.100 -0.114 0.000 0.800 5 P CB 0.000 31.668 31.700 -0.053 0.000 0.726 6 T N 2.676 117.141 114.554 -0.148 0.000 2.799 6 T HA 0.222 4.572 4.350 -0.000 0.000 0.296 6 T C 0.083 174.867 174.700 0.140 0.000 0.947 6 T CA -0.171 61.950 62.100 0.036 0.000 1.141 6 T CB 0.263 69.196 68.868 0.109 0.000 0.891 6 T HN 0.197 nan 8.240 nan 0.000 0.533 7 K N 3.360 123.828 120.400 0.112 0.000 2.267 7 K HA 0.468 4.788 4.320 -0.000 0.000 0.282 7 K C -0.226 176.368 176.600 -0.010 0.000 1.078 7 K CA -0.500 55.832 56.287 0.075 0.000 0.903 7 K CB 0.864 33.405 32.500 0.068 0.000 1.111 7 K HN 0.304 nan 8.250 nan 0.000 0.475 11 A N 4.345 127.079 122.820 -0.144 0.000 2.309 11 A HA 0.847 5.167 4.320 -0.000 0.000 0.290 11 A C -0.132 177.355 177.584 -0.161 0.000 1.206 11 A CA -0.168 51.777 52.037 -0.152 0.000 0.850 11 A CB 0.971 19.916 19.000 -0.092 0.000 1.118 11 A HN 1.847 nan 8.150 nan 0.000 0.523 12 V N 1.987 121.793 119.914 -0.180 0.000 2.769 12 V HA 0.896 5.016 4.120 -0.000 0.000 0.312 12 V C -0.738 175.396 176.094 0.068 0.000 1.061 12 V CA -0.851 61.352 62.300 -0.161 0.000 0.931 12 V CB 1.848 33.402 31.823 -0.448 0.000 1.010 12 V HN 1.067 nan 8.190 nan 0.000 0.433 13 N N 2.651 121.400 118.700 0.082 0.000 2.853 13 N HA 0.742 5.482 4.740 -0.000 0.000 0.258 13 N C -0.652 174.889 175.510 0.052 0.000 1.444 13 N CA -0.212 52.926 53.050 0.147 0.000 0.837 13 N CB 1.820 40.389 38.487 0.136 0.000 1.489 13 N HN 1.177 nan 8.380 nan 0.000 0.529 14 A N -0.136 122.716 122.820 0.053 0.000 2.302 14 A HA 0.540 4.860 4.320 -0.000 0.000 0.285 14 A C 0.280 177.888 177.584 0.041 0.000 1.105 14 A CA -0.487 51.577 52.037 0.044 0.000 0.816 14 A CB 0.240 19.299 19.000 0.100 0.000 1.067 14 A HN 0.667 nan 8.150 nan 0.000 0.489 15 S N -0.591 115.120 115.700 0.019 0.000 2.580 15 S HA 0.318 4.788 4.470 -0.000 0.000 0.274 15 S C 1.421 176.036 174.600 0.024 0.000 1.329 15 S CA 0.192 58.397 58.200 0.009 0.000 1.036 15 S CB 0.395 63.582 63.200 -0.021 0.000 0.919 15 S HN 1.001 nan 8.310 nan 0.000 0.515 16 T N 1.926 116.492 114.554 0.019 0.000 3.037 16 T HA 0.126 4.476 4.350 -0.000 0.000 0.251 16 T C 1.549 176.256 174.700 0.012 0.000 1.079 16 T CA 0.633 62.744 62.100 0.019 0.000 1.067 16 T CB -0.431 68.446 68.868 0.016 0.000 0.948 16 T HN 0.705 nan 8.240 nan 0.000 0.496 17 I N -1.833 118.742 120.570 0.007 0.000 3.300 17 I HA 0.448 4.618 4.170 -0.000 0.000 0.279 17 I C 0.527 176.643 176.117 -0.001 0.000 1.172 17 I CA -0.536 60.766 61.300 0.003 0.000 1.431 17 I CB -0.128 37.874 38.000 0.002 0.000 1.240 17 I HN -0.159 nan 8.210 nan 0.000 0.453 18 K N 2.702 123.097 120.400 -0.008 0.000 2.326 18 K HA 0.091 4.411 4.320 -0.000 0.000 0.275 18 K C -0.300 176.292 176.600 -0.015 0.000 1.018 18 K CA -0.413 55.862 56.287 -0.020 0.000 0.962 18 K CB 0.494 32.969 32.500 -0.041 0.000 0.953 18 K HN 0.081 nan 8.250 nan 0.000 0.475 19 D N 1.548 121.938 120.400 -0.016 0.000 2.449 19 D HA -0.111 4.528 4.640 -0.000 0.000 0.236 19 D C -0.688 175.603 176.300 -0.016 0.000 1.149 19 D CA 0.152 54.154 54.000 0.002 0.000 0.878 19 D CB 0.378 41.177 40.800 -0.001 0.000 1.198 19 D HN 0.293 nan 8.370 nan 0.000 0.446 20 Y N 3.479 123.715 120.300 -0.107 0.000 2.497 20 Y HA 0.256 4.806 4.550 -0.000 0.000 0.334 20 Y C -1.583 174.189 175.900 -0.214 0.000 1.199 20 Y CA -1.234 56.755 58.100 -0.184 0.000 1.425 20 Y CB 0.923 39.253 38.460 -0.216 0.000 1.291 20 Y HN 0.252 nan 8.280 nan 0.000 0.562 21 P HA 0.070 nan 4.420 nan 0.000 0.258 21 P C -0.976 176.124 177.300 -0.332 0.000 1.416 21 P CA -0.013 62.274 63.100 -1.354 0.000 0.927 21 P CB 0.026 31.008 31.700 -1.197 0.000 1.444 22 N N 3.035 121.558 118.700 -0.296 0.000 2.412 22 N HA 0.059 4.799 4.740 -0.000 0.000 0.254 22 N C -2.107 173.250 175.510 -0.256 0.000 1.232 22 N CA -0.571 52.290 53.050 -0.316 0.000 0.880 22 N CB 0.302 38.654 38.487 -0.223 0.000 1.076 22 N HN 0.253 nan 8.380 nan 0.000 0.458 23 P HA -0.012 nan 4.420 nan 0.000 0.272 23 P C -0.016 177.222 177.300 -0.104 0.000 1.230 23 P CA -0.298 62.666 63.100 -0.228 0.000 0.788 23 P CB 0.424 31.964 31.700 -0.268 0.000 0.949 24 S N 0.932 116.625 115.700 -0.011 0.000 2.566 24 S HA 0.039 4.509 4.470 -0.000 0.000 0.280 24 S C 1.556 176.168 174.600 0.020 0.000 1.343 24 S CA -0.308 57.896 58.200 0.007 0.000 1.036 24 S CB -0.458 62.758 63.200 0.027 0.000 0.866 24 S HN 0.340 nan 8.310 nan 0.000 0.526 25 I N 2.263 122.844 120.570 0.017 0.000 2.264 25 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 25 I C 2.854 179.007 176.117 0.061 0.000 1.111 25 I CA 1.646 62.967 61.300 0.035 0.000 1.382 25 I CB -0.729 37.287 38.000 0.026 0.000 1.060 25 I HN 0.928 nan 8.210 nan 0.000 0.418 26 S N 0.723 116.452 115.700 0.048 0.000 2.371 26 S HA -0.204 4.266 4.470 -0.000 0.000 0.224 26 S C 2.270 176.912 174.600 0.070 0.000 1.029 26 S CA 0.901 59.129 58.200 0.047 0.000 0.978 26 S CB -1.125 62.090 63.200 0.024 0.000 0.833 26 S HN 0.674 nan 8.310 nan 0.000 0.466 27 C N 1.035 120.381 119.300 0.075 0.000 2.464 27 C HA 0.315 4.775 4.460 -0.000 0.000 0.278 27 C C 2.555 177.656 174.990 0.184 0.000 1.375 27 C CA 0.617 59.680 59.018 0.075 0.000 1.761 27 C CB -1.260 26.486 27.740 0.009 0.000 1.944 27 C HN 0.643 nan 8.230 nan 0.000 0.509 28 K N 0.977 121.530 120.400 0.254 0.000 2.031 28 K HA -0.128 4.191 4.320 -0.000 0.000 0.205 28 K C 2.559 179.381 176.600 0.369 0.000 1.049 28 K CA 1.402 57.928 56.287 0.398 0.000 0.939 28 K CB -0.300 32.347 32.500 0.245 0.000 0.717 28 K HN 0.387 nan 8.250 nan 0.000 0.438 29 R N 1.044 121.686 120.500 0.238 0.000 2.083 29 R HA -0.089 4.251 4.340 -0.000 0.000 0.237 29 R C 1.901 178.353 176.300 0.254 0.000 1.137 29 R CA 1.985 58.215 56.100 0.217 0.000 0.951 29 R CB -0.968 29.410 30.300 0.130 0.000 0.851 29 R HN 0.287 nan 8.270 nan 0.000 0.434 30 A N -0.055 122.884 122.820 0.198 0.000 1.873 30 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 30 A C 2.263 180.013 177.584 0.277 0.000 1.193 30 A CA 1.762 53.912 52.037 0.188 0.000 0.629 30 A CB -1.078 17.988 19.000 0.109 0.000 0.826 30 A HN 0.533 nan 8.150 nan 0.000 0.447 31 F N 1.027 121.054 119.950 0.127 0.000 2.075 31 F HA -0.162 4.366 4.527 0.000 0.000 0.297 31 F C 2.378 178.287 175.800 0.183 0.000 1.113 31 F CA 2.236 60.306 58.000 0.118 0.000 1.218 31 F CB -0.244 38.822 39.000 0.111 0.000 0.984 31 F HN 0.356 nan 8.300 nan 0.000 0.472 32 E N -0.810 119.597 120.200 0.345 0.000 2.110 32 E HA -0.288 4.062 4.350 -0.000 0.000 0.193 32 E C 2.043 178.693 176.600 0.082 0.000 0.988 32 E CA 1.526 58.030 56.400 0.173 0.000 0.804 32 E CB -0.881 28.981 29.700 0.268 0.000 0.745 32 E HN 0.701 nan 8.360 nan 0.000 0.458 33 W N 2.335 123.635 121.300 0.001 0.000 2.358 33 W HA -0.181 4.479 4.660 -0.000 0.000 0.303 33 W C 2.274 178.749 176.519 -0.073 0.000 1.208 33 W CA 2.242 59.576 57.345 -0.020 0.000 1.274 33 W CB -0.303 29.163 29.460 0.011 0.000 1.138 33 W HN -0.098 nan 8.180 nan 0.000 0.515 34 T N 1.682 116.341 114.554 0.175 0.000 2.720 34 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 34 T C 1.844 176.343 174.700 -0.335 0.000 1.037 34 T CA 2.024 64.097 62.100 -0.045 0.000 1.144 34 T CB -0.639 68.251 68.868 0.037 0.000 0.864 34 T HN 0.166 nan 8.240 nan 0.000 0.444 35 L N 0.454 121.454 121.223 -0.372 0.000 2.056 35 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 35 L C 2.774 179.451 176.870 -0.321 0.000 1.078 35 L CA 1.419 56.038 54.840 -0.368 0.000 0.749 35 L CB -0.579 41.262 42.059 -0.365 0.000 0.901 35 L HN 0.314 nan 8.230 nan 0.000 0.433 36 E N 0.324 120.335 120.200 -0.316 0.000 2.031 36 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 36 E C 2.022 178.370 176.600 -0.421 0.000 0.994 36 E CA 1.216 57.431 56.400 -0.309 0.000 0.800 36 E CB 0.285 29.814 29.700 -0.285 0.000 0.752 36 E HN 0.240 nan 8.360 nan 0.000 0.447 37 K N -0.341 119.643 120.400 -0.693 0.000 2.308 37 K HA 0.073 4.393 4.320 -0.000 0.000 0.197 37 K C 1.943 178.194 176.600 -0.582 0.000 1.049 37 K CA 0.284 56.105 56.287 -0.777 0.000 0.991 37 K CB 0.484 32.101 32.500 -1.472 0.000 0.836 37 K HN 0.223 nan 8.250 nan 0.000 0.500 38 I N 0.035 120.263 120.570 -0.570 0.000 2.899 38 I HA -0.049 4.121 4.170 -0.000 0.000 0.257 38 I C 2.214 177.946 176.117 -0.641 0.000 1.115 38 I CA 0.596 61.616 61.300 -0.467 0.000 1.451 38 I CB -0.885 36.904 38.000 -0.351 0.000 1.251 38 I HN -0.264 nan 8.210 nan 0.000 0.456 39 V N 0.791 120.275 119.914 -0.716 0.000 2.453 39 V HA -0.103 4.017 4.120 -0.000 0.000 0.247 39 V C 1.515 177.466 176.094 -0.238 0.000 1.048 39 V CA 0.829 62.706 62.300 -0.705 0.000 1.049 39 V CB -0.509 31.026 31.823 -0.479 0.000 0.672 39 V HN 0.430 nan 8.190 nan 0.000 0.457 40 R N 0.334 120.695 120.500 -0.231 0.000 3.726 40 R HA -0.289 4.051 4.340 -0.000 0.000 0.510 40 R C 1.679 177.937 176.300 -0.070 0.000 0.241 40 R CA 1.572 57.590 56.100 -0.138 0.000 1.592 40 R CB -1.877 28.362 30.300 -0.101 0.000 0.955 40 R HN 0.562 nan 8.270 nan 0.000 0.585 41 S N 0.929 116.611 115.700 -0.031 0.000 2.603 41 S HA 0.041 4.511 4.470 -0.000 0.000 0.220 41 S C 0.529 175.147 174.600 0.030 0.000 0.967 41 S CA 0.332 58.527 58.200 -0.008 0.000 0.920 41 S CB -0.121 63.073 63.200 -0.010 0.000 0.773 41 S HN 0.385 nan 8.310 nan 0.000 0.529 42 N N 3.187 121.932 118.700 0.076 0.000 3.245 42 N HA 0.094 4.834 4.740 -0.000 0.000 0.296 42 N C 0.826 176.457 175.510 0.201 0.000 1.254 42 N CA 0.465 53.595 53.050 0.133 0.000 1.190 42 N CB 0.719 39.321 38.487 0.191 0.000 1.460 42 N HN 0.623 nan 8.380 nan 0.000 0.538 43 T N -3.711 110.914 114.554 0.117 0.000 3.055 43 T HA 0.013 4.362 4.350 -0.000 0.000 0.265 43 T C 1.667 176.434 174.700 0.112 0.000 1.111 43 T CA 0.467 62.639 62.100 0.121 0.000 1.118 43 T CB 0.115 69.014 68.868 0.053 0.000 0.909 43 T HN 0.037 nan 8.240 nan 0.000 0.501 44 S N 1.301 117.041 115.700 0.068 0.000 2.527 44 S HA 0.033 4.503 4.470 -0.000 0.000 0.222 44 S C 1.398 175.982 174.600 -0.026 0.000 0.985 44 S CA 0.203 58.418 58.200 0.025 0.000 0.921 44 S CB -0.197 63.006 63.200 0.005 0.000 0.772 44 S HN 0.509 nan 8.310 nan 0.000 0.529 45 D N 0.103 120.464 120.400 -0.065 0.000 2.347 45 D HA 0.151 4.791 4.640 -0.000 0.000 0.213 45 D C -0.453 175.415 176.300 -0.721 0.000 0.985 45 D CA 0.650 54.414 54.000 -0.395 0.000 0.879 45 D CB 0.306 40.787 40.800 -0.531 0.000 0.919 45 D HN 0.300 nan 8.370 nan 0.000 0.526 46 F N 0.043 120.009 119.950 0.027 0.000 2.599 46 F HA 0.358 4.885 4.527 -0.001 0.000 0.311 46 F C 0.106 175.922 175.800 0.026 0.000 1.076 46 F CA -1.138 56.882 58.000 0.033 0.000 0.937 46 F CB 2.129 41.147 39.000 0.030 0.000 1.282 46 F HN -0.508 nan 8.300 nan 0.000 0.460 47 K N 2.882 123.404 120.400 0.204 0.000 2.471 47 K HA 0.586 4.906 4.320 -0.000 0.000 0.252 47 K C -1.661 175.014 176.600 0.124 0.000 0.938 47 K CA -0.574 55.797 56.287 0.139 0.000 0.796 47 K CB 1.177 33.736 32.500 0.098 0.000 1.161 47 K HN 0.522 nan 8.250 nan 0.000 0.425 48 I N 5.860 126.504 120.570 0.123 0.000 2.342 48 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 48 I C -0.275 175.925 176.117 0.138 0.000 1.010 48 I CA -0.594 60.770 61.300 0.107 0.000 1.308 48 I CB 0.755 38.847 38.000 0.154 0.000 1.400 48 I HN 0.583 nan 8.210 nan 0.000 0.488 49 L N 7.351 128.643 121.223 0.114 0.000 2.276 49 L HA 0.456 4.796 4.340 -0.000 0.000 0.286 49 L C -0.388 176.478 176.870 -0.007 0.000 1.024 49 L CA -0.380 54.581 54.840 0.201 0.000 0.826 49 L CB 1.062 43.311 42.059 0.318 0.000 1.211 49 L HN 0.361 nan 8.230 nan 0.000 0.422 50 L N 4.945 126.121 121.223 -0.078 0.000 2.272 50 L HA 0.479 4.819 4.340 -0.000 0.000 0.289 50 L C -0.568 175.947 176.870 -0.591 0.000 1.032 50 L CA -0.409 54.280 54.840 -0.252 0.000 0.810 50 L CB 1.592 43.578 42.059 -0.121 0.000 1.205 50 L HN 0.402 nan 8.230 nan 0.000 0.422 51 L N 3.806 124.659 121.223 -0.616 0.000 2.325 51 L HA 0.486 4.826 4.340 -0.000 0.000 0.281 51 L C -0.785 175.862 176.870 -0.373 0.000 1.004 51 L CA -0.239 54.130 54.840 -0.784 0.000 0.823 51 L CB 1.223 42.832 42.059 -0.750 0.000 1.236 51 L HN 0.508 nan 8.230 nan 0.000 0.415 52 H N 3.701 122.540 119.070 -0.386 0.000 2.466 52 H HA 0.712 5.268 4.556 -0.000 0.000 0.338 52 H C -1.453 173.772 175.328 -0.173 0.000 1.091 52 H CA -0.647 55.268 56.048 -0.223 0.000 1.207 52 H CB 1.622 31.290 29.762 -0.156 0.000 1.466 52 H HN 0.425 nan 8.280 nan 0.000 0.493 53 V N 6.034 125.453 119.914 -0.826 0.000 2.370 53 V HA 0.231 4.350 4.120 -0.000 0.000 0.283 53 V C 0.064 175.699 176.094 -0.765 0.000 1.023 53 V CA -0.765 61.181 62.300 -0.589 0.000 0.857 53 V CB 1.218 32.857 31.823 -0.306 0.000 0.985 53 V HN 0.777 nan 8.190 nan 0.000 0.443 54 Q N 3.150 122.707 119.800 -0.405 0.000 2.257 54 Q HA 0.595 4.935 4.340 -0.000 0.000 0.255 54 Q C -0.928 175.021 176.000 -0.085 0.000 0.920 54 Q CA -0.301 55.411 55.803 -0.152 0.000 0.927 54 Q CB 2.048 30.790 28.738 0.007 0.000 1.229 54 Q HN 0.621 nan 8.270 nan 0.000 0.433 67 I N 4.000 124.325 120.570 -0.408 0.000 2.441 67 I HA 0.506 4.676 4.170 -0.000 0.000 0.295 67 I C -1.151 174.648 176.117 -0.531 0.000 0.994 67 I CA -0.746 60.377 61.300 -0.295 0.000 1.144 67 I CB 1.470 39.383 38.000 -0.146 0.000 1.314 67 I HN 0.513 nan 8.210 nan 0.000 0.445 68 Y N 3.834 124.052 120.300 -0.136 0.000 2.341 68 Y HA 0.535 5.084 4.550 -0.000 0.000 0.338 68 Y C 0.580 176.434 175.900 -0.076 0.000 0.965 68 Y CA -0.549 57.406 58.100 -0.241 0.000 1.108 68 Y CB 2.025 40.182 38.460 -0.506 0.000 1.180 68 Y HN 0.630 nan 8.280 nan 0.000 0.458 69 A N 1.627 124.479 122.820 0.053 0.000 2.390 69 A HA 0.426 4.746 4.320 -0.000 0.000 0.225 69 A C 0.100 177.743 177.584 0.098 0.000 1.232 69 A CA 0.424 52.502 52.037 0.069 0.000 0.964 69 A CB 0.203 19.212 19.000 0.015 0.000 1.064 69 A HN 0.560 nan 8.150 nan 0.000 0.525 70 S N -2.245 113.531 115.700 0.127 0.000 2.565 70 S HA 0.540 5.010 4.470 -0.000 0.000 0.269 70 S C -2.781 171.958 174.600 0.232 0.000 1.153 70 S CA -0.929 57.355 58.200 0.139 0.000 0.835 70 S CB 1.300 64.546 63.200 0.077 0.000 1.122 70 S HN -0.137 nan 8.310 nan 0.000 0.462 71 P HA -0.112 nan 4.420 nan 0.000 0.216 71 P C 1.252 178.692 177.300 0.233 0.000 1.150 71 P CA 1.241 64.493 63.100 0.253 0.000 0.843 71 P CB 0.048 31.820 31.700 0.120 0.000 0.787 72 E N -0.127 120.154 120.200 0.136 0.000 2.130 72 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 72 E C 1.499 178.148 176.600 0.080 0.000 0.998 72 E CA 1.156 57.609 56.400 0.089 0.000 0.806 72 E CB -0.856 28.873 29.700 0.048 0.000 0.738 72 E HN 0.399 nan 8.360 nan 0.000 0.459 73 D N -0.147 120.290 120.400 0.062 0.000 2.218 73 D HA -0.121 4.519 4.640 -0.000 0.000 0.204 73 D C 1.746 178.040 176.300 -0.011 0.000 0.976 73 D CA 0.719 54.705 54.000 -0.023 0.000 0.853 73 D CB -0.317 40.420 40.800 -0.105 0.000 0.939 73 D HN 0.223 nan 8.370 nan 0.000 0.481 74 F N 0.801 120.847 119.950 0.160 0.000 2.293 74 F HA 0.085 4.612 4.527 -0.000 0.000 0.297 74 F C 2.512 178.340 175.800 0.046 0.000 1.089 74 F CA 0.394 58.441 58.000 0.077 0.000 1.377 74 F CB 0.010 38.986 39.000 -0.039 0.000 1.051 74 F HN -0.211 nan 8.300 nan 0.000 0.511 75 R N 0.274 120.887 120.500 0.188 0.000 2.075 75 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 75 R C 0.498 176.830 176.300 0.054 0.000 1.126 75 R CA 0.969 57.127 56.100 0.097 0.000 0.963 75 R CB -0.542 29.800 30.300 0.069 0.000 0.858 75 R HN 0.157 nan 8.270 nan 0.000 0.435 79 Q N 2.388 122.149 119.800 -0.064 0.000 2.431 79 Q HA 0.187 4.527 4.340 -0.000 0.000 0.234 79 Q C -0.675 175.280 176.000 -0.075 0.000 1.203 79 Q CA 0.431 56.160 55.803 -0.122 0.000 0.902 79 Q CB 0.983 29.658 28.738 -0.106 0.000 1.455 79 Q HN 0.261 nan 8.270 nan 0.000 0.515 80 S N 0.563 116.222 115.700 -0.068 0.000 2.560 80 S HA 0.262 4.732 4.470 -0.000 0.000 0.283 80 S C 0.270 174.881 174.600 0.017 0.000 1.141 80 S CA -0.947 57.244 58.200 -0.015 0.000 0.902 80 S CB 0.638 63.845 63.200 0.011 0.000 1.104 80 S HN 0.470 nan 8.310 nan 0.000 0.454 81 N N 1.618 120.342 118.700 0.041 0.000 2.453 81 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 81 N C 1.487 177.066 175.510 0.115 0.000 1.041 81 N CA 0.473 53.578 53.050 0.091 0.000 0.900 81 N CB -0.055 38.496 38.487 0.107 0.000 0.961 81 N HN 0.616 nan 8.380 nan 0.000 0.443 82 K N 1.797 122.252 120.400 0.092 0.000 1.985 82 K HA -0.072 4.248 4.320 -0.000 0.000 0.210 82 K C 1.998 178.660 176.600 0.102 0.000 1.047 82 K CA 1.314 57.659 56.287 0.097 0.000 0.932 82 K CB -0.083 32.464 32.500 0.078 0.000 0.716 82 K HN 0.063 nan 8.250 nan 0.000 0.439 83 A N 1.693 124.576 122.820 0.104 0.000 1.902 83 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 83 A C 1.955 179.698 177.584 0.264 0.000 1.181 83 A CA 1.478 53.600 52.037 0.142 0.000 0.623 83 A CB -0.314 18.751 19.000 0.109 0.000 0.818 83 A HN 0.226 nan 8.150 nan 0.000 0.443 84 K N -0.045 120.505 120.400 0.250 0.000 2.103 84 K HA -0.103 4.216 4.320 -0.000 0.000 0.207 84 K C 2.047 178.744 176.600 0.160 0.000 1.048 84 K CA 1.323 57.897 56.287 0.478 0.000 0.930 84 K CB -1.433 31.200 32.500 0.222 0.000 0.716 84 K HN 0.459 nan 8.250 nan 0.000 0.444 85 G N 1.357 110.150 108.800 -0.011 0.000 2.446 85 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 85 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 85 G C 1.694 176.445 174.900 -0.249 0.000 1.168 85 G CA 0.793 45.753 45.100 -0.235 0.000 0.771 85 G HN 0.213 nan 8.290 nan 0.000 0.551 86 L N 0.774 121.969 121.223 -0.046 0.000 2.056 86 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 86 L C 2.842 179.684 176.870 -0.047 0.000 1.078 86 L CA 1.485 56.319 54.840 -0.009 0.000 0.749 86 L CB -0.720 41.379 42.059 0.068 0.000 0.901 86 L HN 0.490 nan 8.230 nan 0.000 0.433 87 H N -0.387 118.708 119.070 0.041 0.000 2.422 87 H HA -0.185 4.371 4.556 -0.000 0.000 0.298 87 H C 2.157 177.467 175.328 -0.030 0.000 1.098 87 H CA 1.380 57.436 56.048 0.013 0.000 1.315 87 H CB -0.227 29.554 29.762 0.032 0.000 1.382 87 H HN 0.256 nan 8.280 nan 0.000 0.523 88 L N 0.522 121.184 121.223 -0.936 0.000 2.044 88 L HA -0.096 4.244 4.340 -0.000 0.000 0.205 88 L C 2.512 179.315 176.870 -0.111 0.000 1.075 88 L CA 0.898 55.384 54.840 -0.591 0.000 0.747 88 L CB -0.773 40.857 42.059 -0.716 0.000 0.903 88 L HN 0.162 nan 8.230 nan 0.000 0.435 89 L N -0.336 120.830 121.223 -0.094 0.000 2.042 89 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 89 L C 2.557 179.467 176.870 0.068 0.000 1.076 89 L CA 1.686 56.554 54.840 0.048 0.000 0.749 89 L CB -0.974 41.097 42.059 0.021 0.000 0.893 89 L HN 0.422 nan 8.230 nan 0.000 0.432 90 E N -1.307 118.905 120.200 0.020 0.000 2.110 90 E HA -0.289 4.061 4.350 -0.000 0.000 0.193 90 E C 2.235 178.818 176.600 -0.027 0.000 0.988 90 E CA 1.043 57.449 56.400 0.011 0.000 0.804 90 E CB -0.190 29.521 29.700 0.019 0.000 0.745 90 E HN 0.390 nan 8.360 nan 0.000 0.458 91 F N 0.062 119.875 119.950 -0.229 0.000 2.069 91 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 91 F C 1.649 177.151 175.800 -0.497 0.000 1.113 91 F CA 1.763 59.517 58.000 -0.409 0.000 1.214 91 F CB -0.337 38.274 39.000 -0.649 0.000 0.978 91 F HN 0.022 nan 8.300 nan 0.000 0.474 92 F N -0.813 119.086 119.950 -0.085 0.000 2.259 92 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 92 F C 2.259 177.968 175.800 -0.151 0.000 1.088 92 F CA 0.954 58.749 58.000 -0.342 0.000 1.358 92 F CB -0.832 37.875 39.000 -0.488 0.000 1.040 92 F HN -0.229 nan 8.300 nan 0.000 0.505 93 V N 0.303 120.267 119.914 0.085 0.000 2.427 93 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 93 V C 2.059 178.193 176.094 0.066 0.000 1.051 93 V CA 1.729 64.087 62.300 0.098 0.000 1.048 93 V CB -0.585 31.282 31.823 0.073 0.000 0.666 93 V HN 0.358 nan 8.190 nan 0.000 0.456 94 N N 0.107 118.783 118.700 -0.041 0.000 2.188 94 N HA -0.127 4.612 4.740 -0.000 0.000 0.184 94 N C 1.851 177.350 175.510 -0.018 0.000 1.018 94 N CA 1.014 54.033 53.050 -0.052 0.000 0.858 94 N CB -0.242 38.150 38.487 -0.159 0.000 0.989 94 N HN 0.401 nan 8.380 nan 0.000 0.426 95 K N 0.863 121.208 120.400 -0.092 0.000 2.057 95 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 95 K C 2.266 178.987 176.600 0.202 0.000 1.049 95 K CA 0.597 56.909 56.287 0.041 0.000 0.931 95 K CB -0.641 31.933 32.500 0.125 0.000 0.714 95 K HN 0.236 nan 8.250 nan 0.000 0.440 96 C N -0.288 119.181 119.300 0.282 0.000 2.446 96 C HA -0.095 4.365 4.460 -0.000 0.000 0.277 96 C C 2.683 177.768 174.990 0.159 0.000 1.275 96 C CA 0.761 59.922 59.018 0.239 0.000 1.727 96 C CB -1.037 26.865 27.740 0.270 0.000 2.010 96 C HN 0.548 nan 8.230 nan 0.000 0.486 97 H N 1.027 120.135 119.070 0.064 0.000 2.353 97 H HA -0.121 4.435 4.556 -0.000 0.000 0.300 97 H C 2.054 177.395 175.328 0.021 0.000 1.090 97 H CA 2.031 58.101 56.048 0.036 0.000 1.327 97 H CB -0.165 29.608 29.762 0.019 0.000 1.383 97 H HN 0.520 nan 8.280 nan 0.000 0.508 98 E N -0.204 120.017 120.200 0.034 0.000 2.085 98 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 98 E C 2.061 178.625 176.600 -0.060 0.000 0.994 98 E CA 1.621 58.005 56.400 -0.027 0.000 0.801 98 E CB -0.088 29.614 29.700 0.003 0.000 0.743 98 E HN 0.784 nan 8.360 nan 0.000 0.453 99 I N -3.726 116.828 120.570 -0.028 0.000 3.883 99 I HA 0.325 4.495 4.170 -0.000 0.000 0.326 99 I C 1.052 177.146 176.117 -0.038 0.000 1.283 99 I CA 0.612 61.894 61.300 -0.031 0.000 1.161 99 I CB 0.432 38.420 38.000 -0.018 0.000 1.012 99 I HN 0.165 nan 8.210 nan 0.000 0.421 100 G N 2.104 110.869 108.800 -0.059 0.000 2.137 100 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.237 100 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.237 100 G C 0.137 175.041 174.900 0.007 0.000 1.002 100 G CA 0.158 45.225 45.100 -0.056 0.000 0.702 100 G HN 0.560 nan 8.290 nan 0.000 0.515 101 V N -0.468 119.470 119.914 0.039 0.000 2.498 101 V HA 0.768 4.888 4.120 -0.000 0.000 0.279 101 V C 1.323 177.477 176.094 0.099 0.000 1.048 101 V CA -0.568 61.776 62.300 0.074 0.000 0.967 101 V CB 1.078 32.947 31.823 0.077 0.000 0.988 101 V HN 1.089 nan 8.190 nan 0.000 0.473 102 G N 3.032 111.890 108.800 0.097 0.000 2.432 102 G HA2 0.405 4.365 3.960 -0.000 0.000 0.239 102 G HA3 0.405 4.365 3.960 -0.000 0.000 0.239 102 G C 0.016 174.992 174.900 0.128 0.000 1.291 102 G CA 0.456 45.619 45.100 0.106 0.000 0.863 102 G HN 1.639 nan 8.290 nan 0.000 0.560 103 C N 0.736 120.120 119.300 0.140 0.000 3.241 103 C HA 0.886 5.346 4.460 -0.000 0.000 0.312 103 C C -0.733 174.357 174.990 0.165 0.000 1.350 103 C CA -1.272 57.844 59.018 0.162 0.000 1.415 103 C CB 1.425 29.279 27.740 0.190 0.000 1.770 103 C HN 0.781 nan 8.230 nan 0.000 0.466 104 E N 0.388 120.714 120.200 0.210 0.000 2.293 104 E HA 0.722 5.072 4.350 -0.000 0.000 0.270 104 E C -0.855 175.966 176.600 0.368 0.000 0.879 104 E CA -0.472 56.085 56.400 0.261 0.000 0.756 104 E CB 2.393 32.242 29.700 0.248 0.000 1.208 104 E HN 1.135 nan 8.360 nan 0.000 0.428 105 A N 2.643 125.686 122.820 0.371 0.000 2.449 105 A HA 0.814 5.133 4.320 -0.000 0.000 0.302 105 A C -1.863 175.982 177.584 0.435 0.000 1.048 105 A CA -0.641 51.570 52.037 0.290 0.000 0.708 105 A CB 0.705 19.790 19.000 0.141 0.000 1.274 105 A HN 0.690 nan 8.150 nan 0.000 0.410 106 W N 0.780 122.108 121.300 0.047 0.000 3.005 106 W HA 0.767 5.427 4.660 -0.000 0.000 0.343 106 W C -2.271 174.282 176.519 0.057 0.000 1.243 106 W CA -0.891 56.482 57.345 0.045 0.000 1.186 106 W CB 0.607 30.087 29.460 0.033 0.000 1.453 106 W HN 0.549 nan 8.180 nan 0.000 0.575 107 I N 3.017 123.692 120.570 0.174 0.000 2.474 107 I HA 0.396 4.566 4.170 -0.000 0.000 0.294 107 I C -0.123 176.088 176.117 0.157 0.000 1.005 107 I CA -1.186 60.159 61.300 0.074 0.000 1.113 107 I CB 1.679 39.757 38.000 0.129 0.000 1.289 107 I HN 0.278 nan 8.210 nan 0.000 0.436 108 K N 3.162 123.585 120.400 0.038 0.000 2.350 108 K HA 0.634 4.954 4.320 -0.000 0.000 0.241 108 K C -0.823 175.769 176.600 -0.014 0.000 0.994 108 K CA -0.720 55.609 56.287 0.070 0.000 0.839 108 K CB 2.297 34.858 32.500 0.101 0.000 1.244 108 K HN 0.433 nan 8.250 nan 0.000 0.443 109 T N -0.016 114.539 114.554 0.001 0.000 2.855 109 T HA 0.742 5.092 4.350 -0.000 0.000 0.281 109 T C -0.067 174.613 174.700 -0.034 0.000 1.007 109 T CA 0.060 62.147 62.100 -0.022 0.000 1.009 109 T CB 1.579 70.448 68.868 0.003 0.000 0.983 109 T HN 0.808 nan 8.240 nan 0.000 0.455 110 G N 2.279 111.046 108.800 -0.054 0.000 2.270 110 G HA2 0.058 4.018 3.960 -0.000 0.000 0.268 110 G HA3 0.058 4.018 3.960 -0.000 0.000 0.268 110 G C -1.411 173.439 174.900 -0.083 0.000 1.312 110 G CA -0.895 44.171 45.100 -0.057 0.000 1.050 110 G HN 0.790 nan 8.290 nan 0.000 0.474 111 D N 1.136 121.480 120.400 -0.093 0.000 2.358 111 D HA 0.519 5.159 4.640 -0.000 0.000 0.258 111 D C -0.680 175.531 176.300 -0.150 0.000 1.223 111 D CA -1.181 52.744 54.000 -0.126 0.000 0.886 111 D CB 1.468 42.179 40.800 -0.147 0.000 1.120 111 D HN 0.038 nan 8.370 nan 0.000 0.482 112 P HA -0.253 nan 4.420 nan 0.000 0.216 112 P C 0.994 178.204 177.300 -0.149 0.000 1.157 112 P CA 1.845 64.855 63.100 -0.151 0.000 0.880 112 P CB -0.019 31.600 31.700 -0.136 0.000 0.791 113 K N -1.046 119.219 120.400 -0.226 0.000 2.062 113 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 113 K C 1.514 177.940 176.600 -0.290 0.000 1.051 113 K CA 1.622 57.741 56.287 -0.281 0.000 0.941 113 K CB -0.939 31.227 32.500 -0.557 0.000 0.719 113 K HN -0.022 nan 8.250 nan 0.000 0.440 114 D N 1.390 121.562 120.400 -0.380 0.000 2.097 114 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 114 D C 2.147 178.435 176.300 -0.020 0.000 0.989 114 D CA 1.174 55.081 54.000 -0.156 0.000 0.827 114 D CB -0.250 40.458 40.800 -0.153 0.000 0.966 114 D HN 0.057 nan 8.370 nan 0.000 0.456 115 V N 1.004 120.886 119.914 -0.052 0.000 2.358 115 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 115 V C 2.504 178.612 176.094 0.022 0.000 1.047 115 V CA 0.999 63.291 62.300 -0.012 0.000 1.035 115 V CB -0.346 31.453 31.823 -0.041 0.000 0.658 115 V HN 0.180 nan 8.190 nan 0.000 0.452 116 I N -0.573 120.001 120.570 0.007 0.000 2.151 116 I HA -0.326 3.843 4.170 -0.000 0.000 0.243 116 I C 2.601 178.773 176.117 0.092 0.000 1.080 116 I CA 1.751 63.071 61.300 0.033 0.000 1.339 116 I CB -0.539 37.475 38.000 0.024 0.000 1.039 116 I HN 0.351 nan 8.210 nan 0.000 0.409 117 C N 0.164 119.548 119.300 0.139 0.000 2.429 117 C HA -0.181 4.279 4.460 -0.000 0.000 0.277 117 C C 2.841 177.902 174.990 0.119 0.000 1.262 117 C CA 0.870 59.985 59.018 0.161 0.000 1.733 117 C CB -1.126 26.767 27.740 0.256 0.000 2.010 117 C HN 0.524 nan 8.230 nan 0.000 0.483 118 Q N 0.170 120.030 119.800 0.100 0.000 2.124 118 Q HA -0.168 4.171 4.340 -0.000 0.000 0.202 118 Q C 2.195 178.253 176.000 0.097 0.000 0.977 118 Q CA 1.155 57.008 55.803 0.083 0.000 0.850 118 Q CB -0.163 28.612 28.738 0.062 0.000 0.901 118 Q HN 0.654 nan 8.270 nan 0.000 0.429 119 E N 0.061 120.332 120.200 0.119 0.000 2.107 119 E HA -0.107 4.242 4.350 -0.000 0.000 0.191 119 E C 2.186 178.882 176.600 0.162 0.000 0.982 119 E CA 0.659 57.163 56.400 0.173 0.000 0.809 119 E CB -0.005 29.836 29.700 0.235 0.000 0.756 119 E HN 0.170 nan 8.360 nan 0.000 0.459 120 V N 2.744 122.735 119.914 0.128 0.000 2.332 120 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 120 V C 2.360 178.511 176.094 0.095 0.000 1.055 120 V CA 2.331 64.699 62.300 0.113 0.000 1.038 120 V CB -0.560 31.324 31.823 0.101 0.000 0.651 120 V HN 0.366 nan 8.190 nan 0.000 0.450 121 K N 0.253 120.703 120.400 0.085 0.000 2.432 121 K HA -0.109 4.211 4.320 -0.000 0.000 0.196 121 K C 2.181 178.814 176.600 0.055 0.000 1.038 121 K CA 0.932 57.259 56.287 0.066 0.000 0.986 121 K CB -0.075 32.460 32.500 0.058 0.000 0.782 121 K HN 0.337 nan 8.250 nan 0.000 0.485 122 R N 1.182 121.720 120.500 0.063 0.000 2.075 122 R HA 0.027 4.367 4.340 -0.000 0.000 0.220 122 R C 1.770 178.087 176.300 0.027 0.000 1.118 122 R CA 0.749 56.873 56.100 0.041 0.000 0.986 122 R CB 0.209 30.535 30.300 0.043 0.000 0.884 122 R HN 0.076 nan 8.270 nan 0.000 0.439 123 V N 0.701 120.648 119.914 0.055 0.000 3.174 123 V HA 0.092 4.212 4.120 -0.000 0.000 0.254 123 V C 0.554 176.679 176.094 0.051 0.000 1.120 123 V CA 0.306 62.629 62.300 0.038 0.000 1.114 123 V CB -0.530 31.355 31.823 0.103 0.000 0.756 123 V HN 0.404 nan 8.190 nan 0.000 0.467 124 R N 0.168 120.708 120.500 0.068 0.000 3.127 124 R HA -0.138 4.202 4.340 -0.000 0.000 0.247 124 R C -2.217 174.127 176.300 0.074 0.000 0.896 124 R CA 0.175 56.315 56.100 0.067 0.000 0.624 124 R CB -1.412 28.918 30.300 0.049 0.000 1.154 124 R HN 0.458 nan 8.270 nan 0.000 0.474 125 P HA 0.015 nan 4.420 nan 0.000 0.274 125 P C -0.015 177.347 177.300 0.104 0.000 1.246 125 P CA -0.249 62.901 63.100 0.083 0.000 0.795 125 P CB 0.632 32.371 31.700 0.066 0.000 1.006 126 D N -0.322 120.155 120.400 0.129 0.000 2.149 126 D HA 0.020 4.660 4.640 -0.000 0.000 0.201 126 D C 0.785 177.295 176.300 0.351 0.000 0.972 126 D CA 1.532 55.663 54.000 0.219 0.000 0.835 126 D CB 0.005 40.963 40.800 0.264 0.000 0.966 126 D HN 0.500 nan 8.370 nan 0.000 0.476 127 F N -1.174 118.830 119.950 0.090 0.000 2.711 127 F HA 0.541 5.068 4.527 0.000 0.000 0.313 127 F C -1.701 174.147 175.800 0.080 0.000 1.141 127 F CA -1.625 56.423 58.000 0.081 0.000 0.941 127 F CB 1.265 40.313 39.000 0.081 0.000 1.349 127 F HN -0.292 nan 8.300 nan 0.000 0.464 128 L N 2.564 123.885 121.223 0.163 0.000 2.341 128 L HA 0.787 5.127 4.340 -0.000 0.000 0.278 128 L C -1.483 175.448 176.870 0.102 0.000 1.005 128 L CA -0.808 54.056 54.840 0.039 0.000 0.818 128 L CB 1.821 43.926 42.059 0.077 0.000 1.259 128 L HN 0.623 nan 8.230 nan 0.000 0.418 129 V N 5.819 125.733 119.914 0.001 0.000 2.398 129 V HA 0.671 4.791 4.120 -0.000 0.000 0.286 129 V C -0.374 175.736 176.094 0.027 0.000 1.026 129 V CA -0.412 61.927 62.300 0.065 0.000 0.868 129 V CB 1.688 33.540 31.823 0.050 0.000 0.982 129 V HN 0.683 nan 8.190 nan 0.000 0.443 130 V N 2.246 122.183 119.914 0.038 0.000 2.789 130 V HA 0.991 5.111 4.120 -0.000 0.000 0.311 130 V C 0.393 176.493 176.094 0.010 0.000 1.073 130 V CA -0.388 61.922 62.300 0.016 0.000 0.921 130 V CB 1.445 33.282 31.823 0.024 0.000 1.009 130 V HN 0.840 nan 8.190 nan 0.000 0.426 131 G N 1.282 110.086 108.800 0.008 0.000 2.621 131 G HA2 0.549 4.509 3.960 -0.000 0.000 0.271 131 G HA3 0.549 4.509 3.960 -0.000 0.000 0.271 131 G C -0.290 174.608 174.900 -0.004 0.000 1.236 131 G CA 0.062 45.164 45.100 0.003 0.000 0.958 131 G HN 1.441 nan 8.290 nan 0.000 0.512 132 S N -1.850 113.844 115.700 -0.011 0.000 2.543 132 S HA 0.358 4.828 4.470 -0.000 0.000 0.273 132 S C 0.697 175.292 174.600 -0.008 0.000 1.152 132 S CA -0.705 57.490 58.200 -0.008 0.000 0.910 132 S CB 1.497 64.686 63.200 -0.019 0.000 1.105 132 S HN 0.563 nan 8.310 nan 0.000 0.465 133 R N 2.163 122.663 120.500 -0.001 0.000 2.275 133 R HA 0.233 4.573 4.340 -0.000 0.000 0.199 133 R C 1.340 177.637 176.300 -0.004 0.000 0.989 133 R CA 0.654 56.754 56.100 -0.000 0.000 1.016 133 R CB -0.017 30.285 30.300 0.004 0.000 0.918 133 R HN 1.048 nan 8.270 nan 0.000 0.473 134 G N 1.621 110.417 108.800 -0.006 0.000 2.256 134 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.272 134 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.272 134 G C 0.105 175.003 174.900 -0.004 0.000 1.076 134 G CA -0.242 44.853 45.100 -0.009 0.000 0.882 134 G HN 0.255 nan 8.290 nan 0.000 0.497 135 L N 0.526 121.750 121.223 0.002 0.000 2.912 135 L HA 0.500 4.839 4.340 -0.000 0.000 0.246 135 L C 1.376 178.249 176.870 0.005 0.000 1.371 135 L CA 0.542 55.384 54.840 0.004 0.000 1.196 135 L CB -0.617 41.446 42.059 0.007 0.000 1.596 135 L HN 0.590 nan 8.230 nan 0.000 0.429 146 V N 3.348 123.290 119.914 0.047 0.000 2.307 146 V HA -0.129 3.991 4.120 -0.000 0.000 0.245 146 V C 3.156 179.321 176.094 0.119 0.000 1.045 146 V CA 2.732 65.068 62.300 0.061 0.000 1.024 146 V CB -1.022 30.806 31.823 0.008 0.000 0.651 146 V HN 0.853 nan 8.190 nan 0.000 0.449 147 S N 1.344 117.090 115.700 0.077 0.000 2.368 147 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 147 S C 2.104 176.753 174.600 0.082 0.000 1.030 147 S CA 1.386 59.627 58.200 0.067 0.000 0.999 147 S CB -0.642 62.577 63.200 0.032 0.000 0.844 147 S HN 0.569 nan 8.310 nan 0.000 0.459 148 A N 0.934 123.808 122.820 0.090 0.000 1.930 148 A HA 0.114 4.434 4.320 -0.000 0.000 0.217 148 A C 1.969 179.617 177.584 0.107 0.000 1.175 148 A CA 1.271 53.353 52.037 0.075 0.000 0.627 148 A CB -0.989 18.053 19.000 0.070 0.000 0.815 148 A HN 0.583 nan 8.150 nan 0.000 0.443 149 F N 0.105 120.084 119.950 0.050 0.000 2.146 149 F HA -0.192 4.334 4.527 -0.000 0.000 0.298 149 F C 2.428 178.307 175.800 0.132 0.000 1.096 149 F CA 1.699 59.774 58.000 0.126 0.000 1.275 149 F CB -0.347 38.724 39.000 0.117 0.000 1.008 149 F HN 0.294 nan 8.300 nan 0.000 0.480 150 C N -0.403 119.067 119.300 0.283 0.000 2.432 150 C HA -0.145 4.314 4.460 -0.000 0.000 0.277 150 C C 2.809 177.823 174.990 0.039 0.000 1.249 150 C CA 1.070 60.191 59.018 0.172 0.000 1.725 150 C CB -1.147 26.686 27.740 0.154 0.000 2.028 150 C HN 0.403 nan 8.230 nan 0.000 0.477 151 V N 0.936 120.856 119.914 0.010 0.000 2.324 151 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 151 V C 2.488 178.509 176.094 -0.121 0.000 1.060 151 V CA 1.986 64.265 62.300 -0.036 0.000 1.042 151 V CB -0.580 31.224 31.823 -0.032 0.000 0.650 151 V HN 0.579 nan 8.190 nan 0.000 0.450 152 K N -1.544 118.717 120.400 -0.231 0.000 2.062 152 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 152 K C 2.061 178.325 176.600 -0.561 0.000 1.051 152 K CA 1.294 57.302 56.287 -0.466 0.000 0.941 152 K CB -0.086 31.967 32.500 -0.744 0.000 0.719 152 K HN 0.577 nan 8.250 nan 0.000 0.440 153 H N -1.322 117.578 119.070 -0.283 0.000 2.788 153 H HA 0.255 4.811 4.556 -0.000 0.000 0.262 153 H C 0.256 175.518 175.328 -0.109 0.000 0.968 153 H CA 0.091 55.975 56.048 -0.274 0.000 1.218 153 H CB 0.280 29.701 29.762 -0.567 0.000 1.443 153 H HN 0.053 nan 8.280 nan 0.000 0.478 154 A N 1.851 124.704 122.820 0.054 0.000 2.531 154 A HA -0.028 4.291 4.320 -0.000 0.000 0.236 154 A C 0.606 178.225 177.584 0.059 0.000 1.062 154 A CA 0.162 52.247 52.037 0.081 0.000 0.760 154 A CB 0.079 19.131 19.000 0.088 0.000 0.995 154 A HN 0.394 nan 8.150 nan 0.000 0.501 155 E N 0.452 120.693 120.200 0.068 0.000 2.320 155 E HA 0.260 4.610 4.350 -0.000 0.000 0.234 155 E C -0.284 176.355 176.600 0.064 0.000 1.290 155 E CA -0.118 56.316 56.400 0.056 0.000 1.545 155 E CB -0.357 29.375 29.700 0.054 0.000 1.379 155 E HN 0.740 nan 8.360 nan 0.000 0.437 156 C N -2.570 116.776 119.300 0.076 0.000 3.288 156 C HA 0.551 5.011 4.460 -0.000 0.000 0.318 156 C C -2.921 172.133 174.990 0.106 0.000 1.356 156 C CA -2.557 56.519 59.018 0.096 0.000 1.359 156 C CB 1.041 28.853 27.740 0.120 0.000 1.688 156 C HN 0.004 nan 8.230 nan 0.000 0.467 157 P HA 0.320 nan 4.420 nan 0.000 0.265 157 P C -0.324 177.085 177.300 0.182 0.000 1.187 157 P CA 0.291 63.463 63.100 0.119 0.000 0.766 157 P CB 0.373 32.133 31.700 0.099 0.000 0.820 161 I N 3.090 123.572 120.570 -0.147 0.000 2.410 161 I HA 0.412 4.582 4.170 -0.000 0.000 0.286 161 I C 0.202 176.229 176.117 -0.149 0.000 1.009 161 I CA -0.792 60.359 61.300 -0.249 0.000 1.111 161 I CB 1.697 39.536 38.000 -0.267 0.000 1.262 161 I HN 0.310 nan 8.210 nan 0.000 0.443 162 K N 5.395 125.703 120.400 -0.154 0.000 2.090 162 K HA 0.534 4.854 4.320 -0.000 0.000 0.250 162 K C -0.127 176.430 176.600 -0.071 0.000 1.004 162 K CA -0.811 55.424 56.287 -0.088 0.000 0.919 162 K CB 1.046 33.501 32.500 -0.076 0.000 1.045 162 K HN 0.447 nan 8.250 nan 0.000 0.471 163 R N 1.275 121.758 120.500 -0.030 0.000 2.679 163 R HA 0.098 4.438 4.340 -0.000 0.000 0.269 163 R C 0.051 176.349 176.300 -0.004 0.000 1.076 163 R CA -0.582 55.516 56.100 -0.003 0.000 1.160 163 R CB 0.253 30.560 30.300 0.011 0.000 1.054 163 R HN 0.543 nan 8.270 nan 0.000 0.507 164 N N 0.718 119.428 118.700 0.018 0.000 2.416 164 N HA -0.035 4.705 4.740 -0.000 0.000 0.246 164 N C 0.736 176.255 175.510 0.017 0.000 1.260 164 N CA 0.271 53.334 53.050 0.022 0.000 0.897 164 N CB 0.651 39.164 38.487 0.042 0.000 1.110 164 N HN 0.693 nan 8.380 nan 0.000 0.439 165 A N 1.215 124.044 122.820 0.014 0.000 1.940 165 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 165 A C 1.329 178.921 177.584 0.014 0.000 1.176 165 A CA 1.813 53.856 52.037 0.011 0.000 0.631 165 A CB -0.375 18.630 19.000 0.010 0.000 0.814 165 A HN 0.798 nan 8.150 nan 0.000 0.446 166 D N -0.227 120.185 120.400 0.019 0.000 2.349 166 D HA -0.098 4.542 4.640 -0.000 0.000 0.224 166 D C 1.004 177.318 176.300 0.022 0.000 1.029 166 D CA 0.977 54.989 54.000 0.020 0.000 0.879 166 D CB -0.374 40.439 40.800 0.022 0.000 0.906 166 D HN 0.809 nan 8.370 nan 0.000 0.528 167 E N -0.453 119.761 120.200 0.024 0.000 2.630 167 E HA 0.075 4.425 4.350 -0.000 0.000 0.218 167 E C -0.475 176.136 176.600 0.019 0.000 0.977 167 E CA -0.446 55.969 56.400 0.025 0.000 1.038 167 E CB 0.026 29.747 29.700 0.036 0.000 1.051 167 E HN -0.149 nan 8.360 nan 0.000 0.487 168 T N 3.948 118.511 114.554 0.015 0.000 2.729 168 T HA 0.290 4.640 4.350 -0.000 0.000 0.296 168 T C -2.315 172.390 174.700 0.009 0.000 0.928 168 T CA -1.149 60.958 62.100 0.011 0.000 1.045 168 T CB 1.085 69.957 68.868 0.007 0.000 0.902 168 T HN 0.081 nan 8.240 nan 0.000 0.500 169 P HA 0.079 nan 4.420 nan 0.000 0.269 169 P C 1.064 178.367 177.300 0.005 0.000 1.217 169 P CA -0.311 62.792 63.100 0.007 0.000 0.783 169 P CB 0.499 32.202 31.700 0.006 0.000 0.898 170 S N -0.411 115.291 115.700 0.005 0.000 2.383 170 S HA -0.159 4.311 4.470 -0.000 0.000 0.229 170 S C 0.819 175.421 174.600 0.003 0.000 1.030 170 S CA 1.099 59.301 58.200 0.004 0.000 1.002 170 S CB -0.620 62.582 63.200 0.004 0.000 0.829 170 S HN 0.526 nan 8.310 nan 0.000 0.467 171 D N 2.720 123.122 120.400 0.003 0.000 2.347 171 D HA 0.358 4.998 4.640 -0.000 0.000 0.235 171 D C -1.981 174.321 176.300 0.004 0.000 1.149 171 D CA -2.532 51.470 54.000 0.003 0.000 0.850 171 D CB 1.624 42.425 40.800 0.003 0.000 1.061 171 D HN 0.035 nan 8.370 nan 0.000 0.487 172 P HA -0.065 nan 4.420 nan 0.000 0.222 172 P C 0.907 178.210 177.300 0.004 0.000 1.147 172 P CA 0.770 63.872 63.100 0.003 0.000 0.790 172 P CB 0.265 31.966 31.700 0.002 0.000 0.780 173 A N -0.775 122.048 122.820 0.004 0.000 2.015 173 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 173 A C 1.006 178.594 177.584 0.006 0.000 1.163 173 A CA 1.001 53.041 52.037 0.005 0.000 0.646 173 A CB -0.972 18.031 19.000 0.004 0.000 0.806 173 A HN 0.117 nan 8.150 nan 0.000 0.448 174 D N 0.110 120.514 120.400 0.006 0.000 2.372 174 D HA 0.451 5.091 4.640 -0.000 0.000 0.243 174 D C -0.410 175.895 176.300 0.007 0.000 1.121 174 D CA 0.444 54.448 54.000 0.006 0.000 0.898 174 D CB 1.160 41.963 40.800 0.005 0.000 1.202 174 D HN 0.318 nan 8.370 nan 0.000 0.428 175 D N 0.000 120.405 120.400 0.008 0.000 6.856 175 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 175 D CA 0.000 54.006 54.000 0.010 0.000 0.868 175 D CB 0.000 40.808 40.800 0.013 0.000 0.688 175 D HN 0.000 nan 8.370 nan 0.000 0.683