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 1fnc_1_A DATA FIRST_RESID 19 DATA SEQUENCE HSKKMEEGIT VNKFKPKTPY VGRCLLNTKI TGDDAPGETW HMVFSHEGEI DATA SEQUENCE PYREGQSVGV IPDGEDKNGK PHKLRLYSIA SSALGDFGDA KSVSLCVKRL DATA SEQUENCE IYTNDAGETI KGVCSNFLCD LKPGAEVKLT GPVGKEMLMP KDPNATIIML DATA SEQUENCE GTGTGIAPFR SFLWKMFFEK HDDYKFNGLA WLFLGVPTSS SLLYKEEFEK DATA SEQUENCE MKEKAPDNFR LDFAVSREQT NEKGEKMYIQ TRMAQYAVEL WEMLKKDNTY DATA SEQUENCE VYMCGLKGME KGIDDIMVSL AAAEGIDWIE YKRQLKKAEQ WNVEVY 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 19 H HA 0.000 nan 4.556 nan 0.000 0.296 19 H C 0.000 175.348 175.328 0.033 0.000 0.993 19 H CA 0.000 56.063 56.048 0.024 0.000 1.023 19 H CB 0.000 29.774 29.762 0.020 0.000 1.292 20 S N 1.272 117.065 115.700 0.155 0.000 2.576 20 S HA 0.114 4.594 4.470 0.016 0.000 0.276 20 S C 0.876 175.531 174.600 0.091 0.000 1.339 20 S CA -0.234 58.032 58.200 0.111 0.000 1.039 20 S CB 0.866 64.116 63.200 0.083 0.000 0.902 20 S HN 0.312 nan 8.310 nan 0.000 0.516 21 K N 1.791 122.257 120.400 0.110 0.000 2.426 21 K HA 0.119 4.448 4.320 0.016 0.000 0.193 21 K C 0.098 176.727 176.600 0.047 0.000 1.028 21 K CA 0.530 56.888 56.287 0.118 0.000 1.047 21 K CB 0.204 32.842 32.500 0.231 0.000 0.821 21 K HN 0.399 nan 8.250 nan 0.000 0.513 22 K N 0.238 120.664 120.400 0.043 0.000 2.185 22 K HA 0.338 4.668 4.320 0.016 0.000 0.240 22 K C -0.114 176.473 176.600 -0.021 0.000 0.983 22 K CA -0.507 55.781 56.287 0.003 0.000 0.873 22 K CB 1.363 33.896 32.500 0.056 0.000 1.118 22 K HN -0.120 nan 8.250 nan 0.000 0.441 23 M N 2.425 121.984 119.600 -0.067 0.000 3.709 23 M HA -0.010 4.480 4.480 0.016 0.000 0.197 23 M C 0.386 176.653 176.300 -0.054 0.000 1.511 23 M CA 0.604 55.852 55.300 -0.086 0.000 1.688 23 M CB -0.313 32.187 32.600 -0.168 0.000 1.109 23 M HN 0.594 nan 8.290 nan 0.000 0.561 24 E N 0.303 120.489 120.200 -0.023 0.000 2.447 24 E HA -0.020 4.340 4.350 0.016 0.000 0.195 24 E C -0.345 176.248 176.600 -0.012 0.000 1.028 24 E CA 0.227 56.624 56.400 -0.005 0.000 0.876 24 E CB 0.583 30.293 29.700 0.018 0.000 0.885 24 E HN 0.535 nan 8.360 nan 0.000 0.500 25 E N -0.377 119.809 120.200 -0.024 0.000 2.316 25 E HA 0.289 4.648 4.350 0.016 0.000 0.275 25 E C 0.528 177.111 176.600 -0.028 0.000 1.029 25 E CA 0.525 56.910 56.400 -0.025 0.000 0.871 25 E CB 0.948 30.629 29.700 -0.031 0.000 1.022 25 E HN 0.195 nan 8.360 nan 0.000 0.418 26 G N 2.646 111.433 108.800 -0.022 0.000 2.160 26 G HA2 -0.299 3.671 3.960 0.016 0.000 0.251 26 G HA3 -0.299 3.671 3.960 0.016 0.000 0.251 26 G C 0.348 175.235 174.900 -0.021 0.000 1.008 26 G CA 0.407 45.494 45.100 -0.022 0.000 0.724 26 G HN 0.624 nan 8.290 nan 0.000 0.514 27 I N -1.692 118.869 120.570 -0.015 0.000 2.823 27 I HA 0.674 4.854 4.170 0.016 0.000 0.290 27 I C 0.403 176.518 176.117 -0.004 0.000 1.091 27 I CA -0.400 60.895 61.300 -0.008 0.000 1.365 27 I CB 0.924 38.926 38.000 0.003 0.000 1.427 27 I HN -0.002 nan 8.210 nan 0.000 0.583 28 T N 4.284 118.840 114.554 0.003 0.000 2.859 28 T HA 0.621 4.980 4.350 0.016 0.000 0.281 28 T C -0.423 174.286 174.700 0.014 0.000 1.005 28 T CA -0.474 61.627 62.100 0.001 0.000 1.025 28 T CB 1.911 70.778 68.868 -0.002 0.000 0.977 28 T HN 0.466 nan 8.240 nan 0.000 0.458 29 V N 3.288 123.205 119.914 0.005 0.000 2.668 29 V HA 0.370 4.500 4.120 0.016 0.000 0.304 29 V C 0.041 176.138 176.094 0.005 0.000 1.071 29 V CA -1.012 61.297 62.300 0.014 0.000 0.894 29 V CB 1.582 33.413 31.823 0.013 0.000 1.008 29 V HN 1.090 nan 8.190 nan 0.000 0.425 30 N N 2.365 121.078 118.700 0.023 0.000 2.721 30 N HA -0.251 4.498 4.740 0.016 0.000 0.249 30 N C 1.393 176.880 175.510 -0.038 0.000 1.072 30 N CA 0.968 54.029 53.050 0.018 0.000 0.710 30 N CB -0.527 37.970 38.487 0.016 0.000 0.993 30 N HN 0.808 nan 8.380 nan 0.000 0.547 31 K N -0.110 120.245 120.400 -0.076 0.000 2.074 31 K HA -0.102 4.228 4.320 0.016 0.000 0.209 31 K C -0.178 176.148 176.600 -0.457 0.000 1.048 31 K CA 1.307 57.432 56.287 -0.271 0.000 0.926 31 K CB 0.087 32.398 32.500 -0.316 0.000 0.713 31 K HN 0.254 nan 8.250 nan 0.000 0.444 32 F N 0.784 120.757 119.950 0.038 0.000 2.458 32 F HA 0.401 4.937 4.527 0.016 0.000 0.336 32 F C -0.273 175.552 175.800 0.041 0.000 1.114 32 F CA -0.874 57.160 58.000 0.056 0.000 0.987 32 F CB 1.976 41.035 39.000 0.099 0.000 1.130 32 F HN -0.255 nan 8.300 nan 0.000 0.458 33 K N 3.458 123.977 120.400 0.199 0.000 2.295 33 K HA 0.430 4.760 4.320 0.016 0.000 0.239 33 K C -2.025 174.643 176.600 0.112 0.000 0.991 33 K CA -1.804 54.554 56.287 0.118 0.000 0.845 33 K CB 1.441 33.978 32.500 0.062 0.000 1.197 33 K HN 0.118 nan 8.250 nan 0.000 0.441 34 P HA -0.233 nan 4.420 nan 0.000 0.217 34 P C 0.189 177.513 177.300 0.041 0.000 1.151 34 P CA 1.591 64.721 63.100 0.051 0.000 0.849 34 P CB 0.186 31.906 31.700 0.033 0.000 0.787 35 K N -1.035 119.389 120.400 0.040 0.000 2.366 35 K HA 0.023 4.352 4.320 0.016 0.000 0.198 35 K C 0.418 177.043 176.600 0.042 0.000 1.044 35 K CA 1.216 57.521 56.287 0.029 0.000 0.973 35 K CB -0.318 32.195 32.500 0.022 0.000 0.767 35 K HN 0.294 nan 8.250 nan 0.000 0.475 36 T N -0.155 114.445 114.554 0.076 0.000 3.446 36 T HA 0.224 4.583 4.350 0.016 0.000 0.289 36 T C -2.867 171.956 174.700 0.204 0.000 1.203 36 T CA -1.812 60.355 62.100 0.112 0.000 1.645 36 T CB 1.198 70.134 68.868 0.114 0.000 0.841 36 T HN -0.179 nan 8.240 nan 0.000 0.617 37 P HA 0.213 nan 4.420 nan 0.000 0.274 37 P C -0.811 176.483 177.300 -0.010 0.000 1.256 37 P CA -0.519 62.646 63.100 0.109 0.000 0.795 37 P CB 0.665 32.372 31.700 0.012 0.000 1.038 38 Y N 0.710 120.758 120.300 -0.419 0.000 2.313 38 Y HA 0.356 4.915 4.550 0.016 0.000 0.332 38 Y C -0.632 175.053 175.900 -0.358 0.000 1.071 38 Y CA -0.495 57.140 58.100 -0.775 0.000 1.169 38 Y CB 0.767 38.269 38.460 -1.596 0.000 1.192 38 Y HN 0.007 nan 8.280 nan 0.000 0.487 39 V N 7.656 126.843 119.914 -1.211 0.000 2.318 39 V HA 0.535 4.665 4.120 0.016 0.000 0.271 39 V C 0.579 176.193 176.094 -0.801 0.000 1.030 39 V CA -0.060 61.798 62.300 -0.737 0.000 0.844 39 V CB 0.273 31.834 31.823 -0.437 0.000 1.015 39 V HN 1.009 nan 8.190 nan 0.000 0.460 40 G N 4.334 112.932 108.800 -0.337 0.000 2.705 40 G HA2 0.750 4.719 3.960 0.016 0.000 0.299 40 G HA3 0.750 4.719 3.960 0.016 0.000 0.299 40 G C -0.813 174.043 174.900 -0.073 0.000 1.315 40 G CA -0.863 44.243 45.100 0.009 0.000 1.045 40 G HN 0.544 nan 8.290 nan 0.000 0.517 41 R N -1.650 118.866 120.500 0.027 0.000 2.750 41 R HA 0.432 4.781 4.340 0.016 0.000 0.281 41 R C -0.798 175.583 176.300 0.135 0.000 0.972 41 R CA -0.574 55.530 56.100 0.007 0.000 0.912 41 R CB 2.033 32.347 30.300 0.022 0.000 1.187 41 R HN 0.594 nan 8.270 nan 0.000 0.464 42 C N 4.523 123.903 119.300 0.133 0.000 2.632 42 C HA 0.218 4.687 4.460 0.016 0.000 0.415 42 C C 1.525 176.618 174.990 0.172 0.000 1.332 42 C CA -0.251 58.955 59.018 0.313 0.000 1.874 42 C CB -0.856 27.005 27.740 0.202 0.000 2.596 42 C HN 0.830 nan 8.230 nan 0.000 0.590 43 L N 4.218 125.540 121.223 0.165 0.000 2.262 43 L HA 0.336 4.685 4.340 0.016 0.000 0.197 43 L C 0.104 177.030 176.870 0.092 0.000 1.073 43 L CA 0.645 55.542 54.840 0.096 0.000 0.800 43 L CB -0.337 41.775 42.059 0.089 0.000 0.987 43 L HN 0.530 nan 8.230 nan 0.000 0.470 44 L N -0.841 120.438 121.223 0.093 0.000 2.424 44 L HA 0.452 4.802 4.340 0.016 0.000 0.258 44 L C -1.113 175.794 176.870 0.061 0.000 0.995 44 L CA -0.468 54.430 54.840 0.096 0.000 0.821 44 L CB 2.201 44.346 42.059 0.142 0.000 1.383 44 L HN -0.108 nan 8.230 nan 0.000 0.410 45 N N 0.285 119.053 118.700 0.114 0.000 2.599 45 N HA 0.465 5.215 4.740 0.016 0.000 0.283 45 N C -1.822 173.880 175.510 0.320 0.000 1.160 45 N CA -0.252 52.904 53.050 0.177 0.000 0.869 45 N CB 1.909 40.461 38.487 0.109 0.000 1.448 45 N HN 0.576 nan 8.380 nan 0.000 0.535 46 T N 1.594 116.329 114.554 0.302 0.000 2.861 46 T HA 0.332 4.691 4.350 0.016 0.000 0.287 46 T C -0.147 174.438 174.700 -0.191 0.000 1.003 46 T CA -0.626 61.546 62.100 0.120 0.000 0.977 46 T CB 1.781 70.684 68.868 0.058 0.000 0.996 46 T HN 0.289 nan 8.240 nan 0.000 0.448 47 K N 2.878 122.794 120.400 -0.807 0.000 2.378 47 K HA 0.253 4.582 4.320 0.016 0.000 0.288 47 K C 1.097 177.341 176.600 -0.592 0.000 1.057 47 K CA -0.254 55.264 56.287 -1.281 0.000 0.971 47 K CB 0.032 31.664 32.500 -1.448 0.000 0.975 47 K HN 0.694 nan 8.250 nan 0.000 0.475 48 I N 0.542 120.827 120.570 -0.475 0.000 3.956 48 I HA 0.102 4.282 4.170 0.016 0.000 0.333 48 I C 0.244 176.186 176.117 -0.292 0.000 1.302 48 I CA -0.566 60.534 61.300 -0.334 0.000 1.122 48 I CB 0.318 38.110 38.000 -0.347 0.000 1.013 48 I HN 0.368 nan 8.210 nan 0.000 0.405 49 T N -1.037 113.343 114.554 -0.291 0.000 2.944 49 T HA 0.726 5.086 4.350 0.016 0.000 0.284 49 T C 0.499 175.093 174.700 -0.177 0.000 1.010 49 T CA -0.332 61.650 62.100 -0.198 0.000 1.025 49 T CB 1.661 70.445 68.868 -0.141 0.000 1.079 49 T HN 0.196 nan 8.240 nan 0.000 0.516 50 G N -0.026 108.701 108.800 -0.122 0.000 2.537 50 G HA2 0.319 4.288 3.960 0.016 0.000 0.273 50 G HA3 0.319 4.288 3.960 0.016 0.000 0.273 50 G C 0.359 175.214 174.900 -0.076 0.000 1.189 50 G CA -0.631 44.410 45.100 -0.098 0.000 0.881 50 G HN 0.757 nan 8.290 nan 0.000 0.535 51 D N -0.402 119.961 120.400 -0.061 0.000 2.178 51 D HA -0.136 4.513 4.640 0.016 0.000 0.201 51 D C 1.901 178.188 176.300 -0.022 0.000 0.980 51 D CA 1.074 55.051 54.000 -0.037 0.000 0.842 51 D CB 0.025 40.809 40.800 -0.028 0.000 0.948 51 D HN 0.503 nan 8.370 nan 0.000 0.472 52 D N 1.228 121.613 120.400 -0.025 0.000 2.106 52 D HA -0.138 4.511 4.640 0.016 0.000 0.191 52 D C 0.512 176.807 176.300 -0.008 0.000 0.997 52 D CA 1.182 55.173 54.000 -0.015 0.000 0.834 52 D CB -0.353 40.434 40.800 -0.021 0.000 0.956 52 D HN 0.081 nan 8.370 nan 0.000 0.448 53 A N 0.352 123.162 122.820 -0.016 0.000 2.615 53 A HA 0.131 4.461 4.320 0.016 0.000 0.230 53 A C -2.056 175.537 177.584 0.015 0.000 1.062 53 A CA -0.206 51.828 52.037 -0.004 0.000 0.758 53 A CB -0.336 18.654 19.000 -0.016 0.000 0.995 53 A HN 0.287 nan 8.150 nan 0.000 0.511 54 P HA 0.453 nan 4.420 nan 0.000 0.262 54 P C 0.277 177.610 177.300 0.056 0.000 1.620 54 P CA 1.315 64.441 63.100 0.043 0.000 1.089 54 P CB 0.096 31.825 31.700 0.049 0.000 1.601 55 G N 3.031 111.867 108.800 0.060 0.000 2.662 55 G HA2 -0.082 3.888 3.960 0.016 0.000 0.686 55 G HA3 -0.082 3.888 3.960 0.016 0.000 0.686 55 G C -1.347 173.600 174.900 0.078 0.000 1.271 55 G CA -0.941 44.209 45.100 0.083 0.000 0.816 55 G HN 0.439 nan 8.290 nan 0.000 0.608 56 E N -0.476 119.801 120.200 0.128 0.000 2.212 56 E HA 0.718 5.078 4.350 0.016 0.000 0.268 56 E C -0.678 176.029 176.600 0.178 0.000 0.902 56 E CA -0.895 55.578 56.400 0.123 0.000 0.779 56 E CB 2.176 32.018 29.700 0.236 0.000 1.172 56 E HN 0.445 nan 8.360 nan 0.000 0.409 57 T N 1.636 116.205 114.554 0.026 0.000 2.848 57 T HA 0.408 4.768 4.350 0.016 0.000 0.285 57 T C -1.338 173.313 174.700 -0.081 0.000 0.995 57 T CA -0.754 61.397 62.100 0.085 0.000 0.970 57 T CB 0.535 69.438 68.868 0.058 0.000 0.976 57 T HN 0.351 nan 8.240 nan 0.000 0.441 58 W N 1.332 122.636 121.300 0.007 0.000 2.736 58 W HA 0.503 5.172 4.660 0.014 0.000 0.335 58 W C -0.144 176.391 176.519 0.027 0.000 1.059 58 W CA -0.777 56.569 57.345 0.001 0.000 1.226 58 W CB 1.030 30.474 29.460 -0.026 0.000 1.416 58 W HN 0.681 nan 8.180 nan 0.000 0.505 59 H N 4.437 123.583 119.070 0.127 0.000 2.504 59 H HA 0.610 5.175 4.556 0.016 0.000 0.322 59 H C -0.237 175.104 175.328 0.022 0.000 1.055 59 H CA -0.565 55.529 56.048 0.076 0.000 1.231 59 H CB 0.644 30.450 29.762 0.073 0.000 1.417 59 H HN 0.428 nan 8.280 nan 0.000 0.472 60 M N 3.409 122.725 119.600 -0.475 0.000 2.572 60 M HA 0.679 5.169 4.480 0.016 0.000 0.299 60 M C -1.788 174.036 176.300 -0.793 0.000 1.205 60 M CA -1.277 53.748 55.300 -0.459 0.000 0.876 60 M CB 2.382 34.755 32.600 -0.379 0.000 1.728 60 M HN 0.253 nan 8.290 nan 0.000 0.458 61 V N 2.315 121.866 119.914 -0.605 0.000 2.588 61 V HA 0.647 4.777 4.120 0.016 0.000 0.304 61 V C -1.334 174.545 176.094 -0.359 0.000 1.042 61 V CA -0.413 61.599 62.300 -0.480 0.000 0.877 61 V CB 1.843 33.623 31.823 -0.072 0.000 0.996 61 V HN 0.758 nan 8.190 nan 0.000 0.425 62 F N 1.127 121.100 119.950 0.038 0.000 2.546 62 F HA 0.630 5.166 4.527 0.015 0.000 0.320 62 F C 0.604 176.466 175.800 0.103 0.000 1.076 62 F CA -1.011 57.023 58.000 0.056 0.000 0.928 62 F CB 2.024 41.051 39.000 0.045 0.000 1.189 62 F HN 0.414 nan 8.300 nan 0.000 0.465 63 S N 0.326 116.199 115.700 0.288 0.000 2.545 63 S HA 0.306 4.785 4.470 0.016 0.000 0.275 63 S C 0.134 174.890 174.600 0.260 0.000 1.299 63 S CA -0.149 58.153 58.200 0.169 0.000 1.048 63 S CB 0.039 63.298 63.200 0.099 0.000 0.938 63 S HN 0.838 nan 8.310 nan 0.000 0.496 64 H N 0.726 119.861 119.070 0.108 0.000 3.540 64 H HA 0.429 4.994 4.556 0.016 0.000 0.259 64 H C -0.021 175.232 175.328 -0.125 0.000 1.197 64 H CA 0.072 56.074 56.048 -0.076 0.000 1.136 64 H CB -0.153 29.489 29.762 -0.200 0.000 1.605 64 H HN 0.590 nan 8.280 nan 0.000 0.657 65 E N 1.066 121.167 120.200 -0.164 0.000 2.494 65 E HA -0.256 4.103 4.350 0.016 0.000 0.249 65 E C 1.333 177.871 176.600 -0.104 0.000 1.184 65 E CA 1.375 57.709 56.400 -0.111 0.000 0.727 65 E CB -2.096 27.627 29.700 0.039 0.000 1.281 65 E HN 1.075 nan 8.360 nan 0.000 0.405 66 G N -0.264 108.400 108.800 -0.225 0.000 2.179 66 G HA2 -0.373 3.596 3.960 0.016 0.000 0.260 66 G HA3 -0.373 3.596 3.960 0.016 0.000 0.260 66 G C 0.734 175.767 174.900 0.222 0.000 0.977 66 G CA 0.473 45.620 45.100 0.077 0.000 0.641 66 G HN 0.356 nan 8.290 nan 0.000 0.533 67 E N -0.310 120.030 120.200 0.234 0.000 2.358 67 E HA 0.120 4.480 4.350 0.016 0.000 0.195 67 E C 1.158 177.833 176.600 0.126 0.000 1.010 67 E CA 0.493 56.959 56.400 0.110 0.000 0.856 67 E CB 0.349 30.025 29.700 -0.040 0.000 0.795 67 E HN 0.650 nan 8.360 nan 0.000 0.504 68 I N 3.566 124.090 120.570 -0.076 0.000 2.388 68 I HA 0.139 4.319 4.170 0.016 0.000 0.281 68 I C -2.260 173.784 176.117 -0.120 0.000 1.046 68 I CA -2.033 59.175 61.300 -0.153 0.000 1.187 68 I CB 1.353 39.096 38.000 -0.427 0.000 1.351 68 I HN -0.287 nan 8.210 nan 0.000 0.472 69 P HA 0.106 nan 4.420 nan 0.000 0.225 69 P C -0.746 176.528 177.300 -0.043 0.000 1.813 69 P CA -0.122 62.949 63.100 -0.049 0.000 1.013 69 P CB -0.700 30.991 31.700 -0.016 0.000 1.961 70 Y N -0.044 120.220 120.300 -0.060 0.000 2.295 70 Y HA 0.629 5.190 4.550 0.017 0.000 0.331 70 Y C 0.393 176.276 175.900 -0.029 0.000 1.311 70 Y CA -1.329 56.744 58.100 -0.044 0.000 1.430 70 Y CB 0.798 39.221 38.460 -0.061 0.000 1.339 70 Y HN -0.040 nan 8.280 nan 0.000 0.552 71 R N 0.380 120.984 120.500 0.173 0.000 2.803 71 R HA 0.309 4.659 4.340 0.016 0.000 0.276 71 R C -1.159 175.254 176.300 0.189 0.000 0.978 71 R CA -1.003 55.139 56.100 0.070 0.000 0.939 71 R CB 1.367 31.669 30.300 0.004 0.000 1.179 71 R HN 0.807 nan 8.270 nan 0.000 0.472 72 E N 0.259 120.524 120.200 0.108 0.000 2.529 72 E HA 0.137 4.496 4.350 0.016 0.000 0.259 72 E C 0.791 177.522 176.600 0.219 0.000 0.966 72 E CA 1.905 58.405 56.400 0.167 0.000 0.937 72 E CB 0.554 30.299 29.700 0.075 0.000 0.923 72 E HN 0.813 nan 8.360 nan 0.000 0.468 73 G N 2.379 111.307 108.800 0.213 0.000 2.238 73 G HA2 -0.271 3.699 3.960 0.016 0.000 0.217 73 G HA3 -0.271 3.699 3.960 0.016 0.000 0.217 73 G C 0.307 175.251 174.900 0.072 0.000 0.996 73 G CA -0.145 45.065 45.100 0.183 0.000 0.632 73 G HN 0.469 nan 8.290 nan 0.000 0.503 74 Q N 0.455 120.295 119.800 0.066 0.000 2.407 74 Q HA 0.648 4.998 4.340 0.016 0.000 0.214 74 Q C -0.049 175.927 176.000 -0.039 0.000 1.043 74 Q CA 0.419 56.240 55.803 0.029 0.000 0.983 74 Q CB 0.942 29.718 28.738 0.063 0.000 1.211 74 Q HN 0.330 nan 8.270 nan 0.000 0.564 75 S N -0.267 115.410 115.700 -0.040 0.000 2.634 75 S HA 0.653 5.133 4.470 0.016 0.000 0.296 75 S C -0.826 173.744 174.600 -0.050 0.000 1.104 75 S CA -0.883 57.278 58.200 -0.064 0.000 0.920 75 S CB 1.729 64.892 63.200 -0.061 0.000 1.111 75 S HN 0.462 nan 8.310 nan 0.000 0.493 76 V N -0.841 119.055 119.914 -0.030 0.000 2.919 76 V HA 0.998 5.128 4.120 0.016 0.000 0.316 76 V C 0.333 176.464 176.094 0.061 0.000 1.077 76 V CA -0.950 61.357 62.300 0.012 0.000 0.977 76 V CB 1.216 33.043 31.823 0.007 0.000 1.039 76 V HN 0.935 nan 8.190 nan 0.000 0.441 77 G N 0.556 109.398 108.800 0.070 0.000 2.389 77 G HA2 0.591 4.561 3.960 0.016 0.000 0.317 77 G HA3 0.591 4.561 3.960 0.016 0.000 0.317 77 G C -0.995 173.978 174.900 0.123 0.000 1.137 77 G CA -0.629 44.523 45.100 0.086 0.000 0.870 77 G HN 0.872 nan 8.290 nan 0.000 0.496 78 V N 2.655 122.676 119.914 0.179 0.000 2.448 78 V HA 0.350 4.480 4.120 0.016 0.000 0.295 78 V C -0.125 176.025 176.094 0.093 0.000 1.025 78 V CA -0.550 61.837 62.300 0.145 0.000 0.859 78 V CB 1.620 33.556 31.823 0.187 0.000 0.988 78 V HN 0.621 nan 8.190 nan 0.000 0.431 79 I N 7.956 128.543 120.570 0.027 0.000 2.307 79 I HA 0.312 4.491 4.170 0.016 0.000 0.287 79 I C -2.055 173.978 176.117 -0.140 0.000 1.054 79 I CA -1.736 59.552 61.300 -0.021 0.000 1.218 79 I CB 1.437 39.423 38.000 -0.024 0.000 1.398 79 I HN 0.436 nan 8.210 nan 0.000 0.475 80 P HA 0.076 nan 4.420 nan 0.000 0.272 80 P C -0.772 176.148 177.300 -0.633 0.000 1.223 80 P CA -0.271 62.379 63.100 -0.751 0.000 0.784 80 P CB 0.669 32.013 31.700 -0.594 0.000 0.923 81 D N 0.369 120.116 120.400 -1.089 0.000 2.399 81 D HA 0.414 5.063 4.640 0.016 0.000 0.241 81 D C 1.226 177.431 176.300 -0.159 0.000 1.133 81 D CA 1.207 54.943 54.000 -0.439 0.000 0.890 81 D CB 0.353 40.977 40.800 -0.292 0.000 1.201 81 D HN 0.692 nan 8.370 nan 0.000 0.432 82 G N 1.282 110.031 108.800 -0.085 0.000 2.422 82 G HA2 -0.030 3.940 3.960 0.016 0.000 0.607 82 G HA3 -0.030 3.940 3.960 0.016 0.000 0.607 82 G C -1.198 173.512 174.900 -0.316 0.000 1.270 82 G CA -0.825 44.230 45.100 -0.075 0.000 0.992 82 G HN 0.478 nan 8.290 nan 0.000 0.499 83 E N 0.170 120.145 120.200 -0.376 0.000 2.336 83 E HA 0.526 4.885 4.350 0.016 0.000 0.267 83 E C -0.523 175.736 176.600 -0.569 0.000 0.906 83 E CA -0.680 55.417 56.400 -0.504 0.000 0.781 83 E CB 1.766 31.325 29.700 -0.234 0.000 1.261 83 E HN 0.768 nan 8.360 nan 0.000 0.436 84 D N 0.382 120.499 120.400 -0.471 0.000 2.414 84 D HA -0.058 4.592 4.640 0.016 0.000 0.259 84 D C 0.802 177.052 176.300 -0.084 0.000 1.269 84 D CA -0.363 53.527 54.000 -0.182 0.000 1.028 84 D CB 0.498 41.254 40.800 -0.074 0.000 1.093 84 D HN 0.530 nan 8.370 nan 0.000 0.545 85 K N -1.009 119.379 120.400 -0.020 0.000 2.360 85 K HA -0.081 4.249 4.320 0.016 0.000 0.201 85 K C 0.391 176.976 176.600 -0.025 0.000 1.046 85 K CA 0.773 57.052 56.287 -0.013 0.000 0.945 85 K CB -0.355 32.150 32.500 0.007 0.000 0.750 85 K HN 0.179 nan 8.250 nan 0.000 0.464 86 N N 0.845 119.524 118.700 -0.035 0.000 2.279 86 N HA 0.061 4.810 4.740 0.016 0.000 0.226 86 N C 0.318 175.798 175.510 -0.050 0.000 1.126 86 N CA 0.723 53.752 53.050 -0.035 0.000 0.846 86 N CB 1.118 39.588 38.487 -0.028 0.000 1.050 86 N HN 0.530 nan 8.380 nan 0.000 0.502 87 G N 1.075 109.834 108.800 -0.068 0.000 2.168 87 G HA2 -0.314 3.655 3.960 0.016 0.000 0.257 87 G HA3 -0.314 3.655 3.960 0.016 0.000 0.257 87 G C 0.071 174.915 174.900 -0.095 0.000 0.997 87 G CA 0.435 45.489 45.100 -0.078 0.000 0.708 87 G HN 0.329 nan 8.290 nan 0.000 0.520 88 K N 0.438 120.770 120.400 -0.113 0.000 2.123 88 K HA 0.554 4.884 4.320 0.016 0.000 0.248 88 K C -2.496 173.987 176.600 -0.195 0.000 0.969 88 K CA -2.290 53.927 56.287 -0.118 0.000 0.882 88 K CB 1.563 34.014 32.500 -0.082 0.000 1.080 88 K HN -0.046 nan 8.250 nan 0.000 0.441 89 P HA -0.023 nan 4.420 nan 0.000 0.268 89 P C -0.765 176.431 177.300 -0.173 0.000 1.205 89 P CA 0.103 63.087 63.100 -0.193 0.000 0.771 89 P CB 0.354 31.993 31.700 -0.101 0.000 0.858 90 H N 1.109 120.135 119.070 -0.075 0.000 2.929 90 H HA 0.064 4.630 4.556 0.016 0.000 0.358 90 H C 0.664 175.962 175.328 -0.049 0.000 1.111 90 H CA 0.585 56.593 56.048 -0.065 0.000 1.409 90 H CB 0.406 30.110 29.762 -0.096 0.000 1.373 90 H HN 0.346 nan 8.280 nan 0.000 0.610 91 K N 1.251 121.728 120.400 0.129 0.000 2.258 91 K HA 0.100 4.430 4.320 0.016 0.000 0.264 91 K C -0.051 176.577 176.600 0.047 0.000 1.007 91 K CA -0.574 55.748 56.287 0.058 0.000 0.941 91 K CB 0.391 32.915 32.500 0.041 0.000 0.966 91 K HN 0.309 nan 8.250 nan 0.000 0.480 92 L N 0.344 121.585 121.223 0.029 0.000 2.439 92 L HA 0.388 4.737 4.340 0.016 0.000 0.269 92 L C -0.439 176.438 176.870 0.011 0.000 1.179 92 L CA -0.092 54.766 54.840 0.030 0.000 0.828 92 L CB 0.612 42.690 42.059 0.031 0.000 1.106 92 L HN 0.305 nan 8.230 nan 0.000 0.467 93 R N 2.972 123.491 120.500 0.032 0.000 2.532 93 R HA 0.700 5.049 4.340 0.016 0.000 0.295 93 R C -0.827 175.389 176.300 -0.141 0.000 0.968 93 R CA -0.657 55.405 56.100 -0.063 0.000 0.916 93 R CB 1.322 31.620 30.300 -0.002 0.000 1.124 93 R HN 0.736 nan 8.270 nan 0.000 0.463 94 L N 3.348 124.377 121.223 -0.322 0.000 2.375 94 L HA 0.446 4.796 4.340 0.016 0.000 0.271 94 L C -0.681 175.768 176.870 -0.700 0.000 1.107 94 L CA -0.401 54.244 54.840 -0.325 0.000 0.806 94 L CB 0.474 42.387 42.059 -0.244 0.000 1.146 94 L HN 0.491 nan 8.230 nan 0.000 0.447 95 Y N -0.119 120.108 120.300 -0.122 0.000 2.421 95 Y HA 0.280 4.840 4.550 0.016 0.000 0.339 95 Y C 0.166 175.979 175.900 -0.146 0.000 0.996 95 Y CA -0.814 57.200 58.100 -0.144 0.000 1.046 95 Y CB 2.063 40.474 38.460 -0.082 0.000 1.226 95 Y HN 0.455 nan 8.280 nan 0.000 0.445 96 S N 3.401 119.065 115.700 -0.059 0.000 2.564 96 S HA 0.369 4.849 4.470 0.016 0.000 0.278 96 S C 0.031 174.576 174.600 -0.091 0.000 1.333 96 S CA -0.566 57.582 58.200 -0.086 0.000 1.048 96 S CB 0.241 63.376 63.200 -0.108 0.000 0.900 96 S HN 0.438 nan 8.310 nan 0.000 0.505 97 I N 2.306 122.783 120.570 -0.154 0.000 2.533 97 I HA 0.108 4.288 4.170 0.016 0.000 0.284 97 I C 1.123 177.129 176.117 -0.185 0.000 1.109 97 I CA -0.157 61.001 61.300 -0.236 0.000 1.412 97 I CB 0.833 38.568 38.000 -0.443 0.000 1.396 97 I HN 0.827 nan 8.210 nan 0.000 0.543 98 A N 4.698 127.411 122.820 -0.178 0.000 2.275 98 A HA 0.144 4.473 4.320 0.016 0.000 0.212 98 A C 0.801 178.254 177.584 -0.219 0.000 1.201 98 A CA 0.110 52.048 52.037 -0.165 0.000 0.843 98 A CB -0.163 18.782 19.000 -0.091 0.000 0.873 98 A HN 0.699 nan 8.150 nan 0.000 0.492 99 S N -0.010 115.571 115.700 -0.198 0.000 2.578 99 S HA 0.598 5.078 4.470 0.016 0.000 0.301 99 S C 0.213 174.814 174.600 0.001 0.000 1.091 99 S CA 0.059 58.127 58.200 -0.219 0.000 1.032 99 S CB 1.438 64.550 63.200 -0.147 0.000 1.064 99 S HN 0.702 nan 8.310 nan 0.000 0.508 100 S N 1.367 117.081 115.700 0.023 0.000 2.596 100 S HA 0.488 4.967 4.470 0.016 0.000 0.260 100 S C 1.539 176.273 174.600 0.223 0.000 1.336 100 S CA -0.354 57.953 58.200 0.178 0.000 0.993 100 S CB 0.043 63.387 63.200 0.240 0.000 0.923 100 S HN 1.436 nan 8.310 nan 0.000 0.567 101 A N 0.739 123.608 122.820 0.082 0.000 1.986 101 A HA -0.033 4.297 4.320 0.016 0.000 0.220 101 A C 2.167 179.670 177.584 -0.135 0.000 1.171 101 A CA 1.557 53.446 52.037 -0.247 0.000 0.640 101 A CB -1.073 17.774 19.000 -0.254 0.000 0.811 101 A HN 0.817 nan 8.150 nan 0.000 0.451 102 L N -1.697 119.562 121.223 0.060 0.000 2.179 102 L HA 0.204 4.554 4.340 0.016 0.000 0.208 102 L C 1.373 178.317 176.870 0.122 0.000 1.096 102 L CA 0.538 55.438 54.840 0.100 0.000 0.779 102 L CB -0.828 41.329 42.059 0.162 0.000 0.922 102 L HN 0.681 nan 8.230 nan 0.000 0.443 103 G N -0.203 108.672 108.800 0.126 0.000 2.663 103 G HA2 -0.205 3.764 3.960 0.016 0.000 0.686 103 G HA3 -0.205 3.764 3.960 0.016 0.000 0.686 103 G C -0.304 174.558 174.900 -0.062 0.000 1.288 103 G CA -0.275 44.867 45.100 0.071 0.000 0.836 103 G HN 0.073 nan 8.290 nan 0.000 0.584 104 D N -0.419 119.812 120.400 -0.282 0.000 2.309 104 D HA 0.019 4.668 4.640 0.016 0.000 0.212 104 D C 1.835 177.881 176.300 -0.424 0.000 0.968 104 D CA 1.300 54.967 54.000 -0.556 0.000 0.882 104 D CB -0.075 40.304 40.800 -0.702 0.000 0.918 104 D HN 0.330 nan 8.370 nan 0.000 0.503 105 F N -0.700 119.293 119.950 0.071 0.000 2.678 105 F HA 0.290 4.827 4.527 0.016 0.000 0.305 105 F C 1.804 177.659 175.800 0.092 0.000 1.090 105 F CA 0.041 58.091 58.000 0.083 0.000 1.272 105 F CB 0.449 39.474 39.000 0.042 0.000 1.060 105 F HN -0.058 nan 8.300 nan 0.000 0.576 106 G N 1.425 110.367 108.800 0.237 0.000 2.160 106 G HA2 -0.327 3.643 3.960 0.016 0.000 0.251 106 G HA3 -0.327 3.643 3.960 0.016 0.000 0.251 106 G C 0.353 175.333 174.900 0.133 0.000 1.008 106 G CA 0.760 45.971 45.100 0.185 0.000 0.724 106 G HN 0.481 nan 8.290 nan 0.000 0.514 107 D N -1.845 118.633 120.400 0.130 0.000 2.503 107 D HA 0.486 5.136 4.640 0.016 0.000 0.218 107 D C 1.425 177.747 176.300 0.037 0.000 1.183 107 D CA 0.674 54.717 54.000 0.072 0.000 0.827 107 D CB -0.410 40.425 40.800 0.058 0.000 1.034 107 D HN 1.511 nan 8.370 nan 0.000 0.510 108 A N 0.434 123.284 122.820 0.051 0.000 2.847 108 A HA -0.301 4.029 4.320 0.016 0.000 0.263 108 A C 1.094 178.638 177.584 -0.068 0.000 1.391 108 A CA 1.560 53.605 52.037 0.014 0.000 0.866 108 A CB -2.466 16.534 19.000 0.001 0.000 1.057 108 A HN 0.383 nan 8.150 nan 0.000 0.673 109 K N -0.360 119.956 120.400 -0.140 0.000 2.402 109 K HA 0.214 4.543 4.320 0.016 0.000 0.204 109 K C 0.550 176.814 176.600 -0.561 0.000 1.056 109 K CA 0.733 56.761 56.287 -0.433 0.000 1.069 109 K CB 0.669 33.041 32.500 -0.213 0.000 0.888 109 K HN 0.890 nan 8.250 nan 0.000 0.546 110 S N -0.605 115.008 115.700 -0.146 0.000 2.671 110 S HA 0.641 5.121 4.470 0.016 0.000 0.299 110 S C -0.913 173.922 174.600 0.393 0.000 1.116 110 S CA -0.762 57.510 58.200 0.119 0.000 0.912 110 S CB 2.346 65.685 63.200 0.233 0.000 1.130 110 S HN -0.104 nan 8.310 nan 0.000 0.501 111 V N 0.881 120.991 119.914 0.327 0.000 2.808 111 V HA 0.750 4.879 4.120 0.016 0.000 0.308 111 V C -1.120 174.903 176.094 -0.120 0.000 1.099 111 V CA -0.193 62.198 62.300 0.150 0.000 0.920 111 V CB 2.119 34.011 31.823 0.116 0.000 1.014 111 V HN 1.113 nan 8.190 nan 0.000 0.425 112 S N 6.697 122.252 115.700 -0.241 0.000 2.532 112 S HA 0.817 5.297 4.470 0.016 0.000 0.301 112 S C -0.877 173.481 174.600 -0.403 0.000 1.083 112 S CA -0.584 57.353 58.200 -0.439 0.000 1.025 112 S CB 1.599 64.562 63.200 -0.395 0.000 1.056 112 S HN 0.666 nan 8.310 nan 0.000 0.494 113 L N 1.045 121.976 121.223 -0.487 0.000 2.333 113 L HA 0.682 5.032 4.340 0.016 0.000 0.263 113 L C -0.843 175.914 176.870 -0.190 0.000 1.014 113 L CA -0.829 53.850 54.840 -0.268 0.000 0.820 113 L CB 1.914 43.834 42.059 -0.231 0.000 1.352 113 L HN 0.681 nan 8.230 nan 0.000 0.421 114 C N 2.704 122.014 119.300 0.016 0.000 2.356 114 C HA 0.761 5.231 4.460 0.016 0.000 0.324 114 C C -0.540 174.550 174.990 0.166 0.000 1.167 114 C CA -0.281 58.841 59.018 0.173 0.000 1.420 114 C CB 0.231 28.153 27.740 0.303 0.000 2.036 114 C HN 0.522 nan 8.230 nan 0.000 0.435 115 V N 6.417 126.424 119.914 0.155 0.000 2.531 115 V HA 0.468 4.598 4.120 0.016 0.000 0.301 115 V C -0.106 176.121 176.094 0.221 0.000 1.034 115 V CA -0.661 61.739 62.300 0.165 0.000 0.865 115 V CB 1.774 33.601 31.823 0.006 0.000 0.995 115 V HN 0.793 nan 8.190 nan 0.000 0.424 116 K N 3.569 124.105 120.400 0.227 0.000 2.205 116 K HA 0.421 4.751 4.320 0.016 0.000 0.279 116 K C 0.135 176.855 176.600 0.201 0.000 1.027 116 K CA -0.680 55.738 56.287 0.218 0.000 0.932 116 K CB 0.909 33.524 32.500 0.193 0.000 1.032 116 K HN 0.643 nan 8.250 nan 0.000 0.466 117 R N 4.168 124.794 120.500 0.210 0.000 2.370 117 R HA 0.064 4.414 4.340 0.016 0.000 0.309 117 R C -0.719 175.670 176.300 0.148 0.000 1.059 117 R CA -0.452 55.739 56.100 0.151 0.000 0.981 117 R CB 0.260 30.661 30.300 0.169 0.000 0.972 117 R HN 0.387 nan 8.270 nan 0.000 0.437 118 L N 7.249 128.558 121.223 0.143 0.000 2.265 118 L HA 0.434 4.783 4.340 0.016 0.000 0.288 118 L C -0.973 176.008 176.870 0.184 0.000 1.058 118 L CA 0.016 54.960 54.840 0.173 0.000 0.809 118 L CB 0.966 43.136 42.059 0.185 0.000 1.179 118 L HN 0.530 nan 8.230 nan 0.000 0.429 119 I N 6.744 127.430 120.570 0.192 0.000 2.499 119 I HA 0.383 4.563 4.170 0.016 0.000 0.288 119 I C -1.050 175.204 176.117 0.230 0.000 1.048 119 I CA -0.698 60.692 61.300 0.150 0.000 1.062 119 I CB 1.582 39.629 38.000 0.078 0.000 1.238 119 I HN 0.690 nan 8.210 nan 0.000 0.426 120 Y N 2.863 123.184 120.300 0.036 0.000 2.677 120 Y HA 0.790 5.350 4.550 0.017 0.000 0.334 120 Y C -0.509 175.407 175.900 0.027 0.000 1.154 120 Y CA -1.329 56.790 58.100 0.032 0.000 1.070 120 Y CB 1.024 39.504 38.460 0.032 0.000 1.294 120 Y HN 0.509 nan 8.280 nan 0.000 0.475 121 T N 0.694 115.304 114.554 0.092 0.000 2.797 121 T HA 0.477 4.836 4.350 0.016 0.000 0.279 121 T C -0.329 174.440 174.700 0.116 0.000 0.991 121 T CA -0.910 61.203 62.100 0.021 0.000 0.979 121 T CB 1.076 69.974 68.868 0.049 0.000 0.943 121 T HN 0.908 nan 8.240 nan 0.000 0.444 122 N N 2.058 120.782 118.700 0.040 0.000 2.381 122 N HA 0.063 4.813 4.740 0.016 0.000 0.289 122 N C 1.001 176.561 175.510 0.082 0.000 1.288 122 N CA -0.287 52.827 53.050 0.108 0.000 0.960 122 N CB -0.012 38.507 38.487 0.054 0.000 1.116 122 N HN 0.760 nan 8.380 nan 0.000 0.557 123 D N -1.539 118.905 120.400 0.073 0.000 2.221 123 D HA -0.171 4.478 4.640 0.016 0.000 0.204 123 D C 0.818 177.140 176.300 0.036 0.000 0.982 123 D CA 1.543 55.575 54.000 0.052 0.000 0.857 123 D CB -0.335 40.492 40.800 0.046 0.000 0.934 123 D HN 0.592 nan 8.370 nan 0.000 0.475 124 A N -0.525 122.312 122.820 0.028 0.000 2.460 124 A HA 0.558 4.888 4.320 0.016 0.000 0.258 124 A C 1.732 179.325 177.584 0.014 0.000 1.300 124 A CA 0.537 52.585 52.037 0.019 0.000 0.913 124 A CB -0.260 18.748 19.000 0.013 0.000 1.031 124 A HN 0.480 nan 8.150 nan 0.000 0.512 125 G N -0.422 108.389 108.800 0.019 0.000 2.162 125 G HA2 -0.257 3.713 3.960 0.016 0.000 0.260 125 G HA3 -0.257 3.713 3.960 0.016 0.000 0.260 125 G C -0.067 174.834 174.900 0.001 0.000 0.976 125 G CA 0.466 45.575 45.100 0.015 0.000 0.655 125 G HN 0.630 nan 8.290 nan 0.000 0.533 126 E N 0.787 120.981 120.200 -0.010 0.000 2.313 126 E HA 0.447 4.807 4.350 0.016 0.000 0.276 126 E C 0.147 176.707 176.600 -0.067 0.000 1.031 126 E CA -0.069 56.312 56.400 -0.031 0.000 0.857 126 E CB 0.725 30.406 29.700 -0.032 0.000 1.040 126 E HN 0.107 nan 8.360 nan 0.000 0.408 127 T N 4.100 118.610 114.554 -0.074 0.000 2.794 127 T HA 0.239 4.599 4.350 0.016 0.000 0.296 127 T C 0.003 174.587 174.700 -0.194 0.000 0.949 127 T CA -0.305 61.726 62.100 -0.114 0.000 1.101 127 T CB 0.119 68.946 68.868 -0.069 0.000 0.905 127 T HN 0.221 nan 8.240 nan 0.000 0.516 128 I N 3.351 123.693 120.570 -0.379 0.000 2.474 128 I HA 0.435 4.614 4.170 0.016 0.000 0.294 128 I C 0.269 176.116 176.117 -0.449 0.000 1.005 128 I CA -1.003 59.996 61.300 -0.502 0.000 1.113 128 I CB 1.717 39.182 38.000 -0.892 0.000 1.289 128 I HN 0.423 nan 8.210 nan 0.000 0.436 129 K N 3.407 123.679 120.400 -0.214 0.000 2.183 129 K HA 0.490 4.820 4.320 0.016 0.000 0.274 129 K C 0.369 176.975 176.600 0.011 0.000 1.009 129 K CA -0.521 55.723 56.287 -0.071 0.000 0.888 129 K CB 1.986 34.464 32.500 -0.037 0.000 1.078 129 K HN 0.859 nan 8.250 nan 0.000 0.459 130 G N 1.392 110.264 108.800 0.121 0.000 2.398 130 G HA2 0.093 4.062 3.960 0.016 0.000 0.246 130 G HA3 0.093 4.062 3.960 0.016 0.000 0.246 130 G C 1.153 176.095 174.900 0.069 0.000 1.289 130 G CA -0.619 44.575 45.100 0.158 0.000 0.869 130 G HN 0.373 nan 8.290 nan 0.000 0.543 131 V N 2.109 122.037 119.914 0.023 0.000 2.214 131 V HA -0.263 3.866 4.120 0.016 0.000 0.245 131 V C 2.927 179.006 176.094 -0.025 0.000 1.047 131 V CA 2.301 64.558 62.300 -0.072 0.000 0.998 131 V CB -0.907 30.770 31.823 -0.243 0.000 0.633 131 V HN 0.879 nan 8.190 nan 0.000 0.446 132 C N 0.555 119.862 119.300 0.011 0.000 2.446 132 C HA -0.106 4.364 4.460 0.016 0.000 0.277 132 C C 3.398 178.483 174.990 0.158 0.000 1.275 132 C CA 1.275 60.364 59.018 0.117 0.000 1.727 132 C CB -1.062 26.790 27.740 0.187 0.000 2.010 132 C HN 0.825 nan 8.230 nan 0.000 0.486 133 S N 1.026 116.814 115.700 0.146 0.000 2.370 133 S HA -0.195 4.285 4.470 0.016 0.000 0.226 133 S C 1.612 176.218 174.600 0.010 0.000 1.033 133 S CA 1.928 60.187 58.200 0.099 0.000 1.011 133 S CB -0.800 62.489 63.200 0.148 0.000 0.852 133 S HN 0.747 nan 8.310 nan 0.000 0.457 134 N N 0.478 119.193 118.700 0.026 0.000 2.270 134 N HA 0.016 4.766 4.740 0.016 0.000 0.181 134 N C 1.474 176.957 175.510 -0.046 0.000 1.016 134 N CA 1.139 54.170 53.050 -0.033 0.000 0.870 134 N CB -0.377 38.106 38.487 -0.007 0.000 0.979 134 N HN 0.506 nan 8.380 nan 0.000 0.431 135 F N 2.588 122.467 119.950 -0.118 0.000 2.069 135 F HA -0.126 4.410 4.527 0.015 0.000 0.298 135 F C 2.107 177.817 175.800 -0.151 0.000 1.113 135 F CA 1.230 59.157 58.000 -0.122 0.000 1.214 135 F CB -0.600 38.335 39.000 -0.107 0.000 0.978 135 F HN -0.125 nan 8.300 nan 0.000 0.474 136 L N -0.390 120.673 121.223 -0.265 0.000 1.994 136 L HA -0.286 4.063 4.340 0.016 0.000 0.208 136 L C 2.619 179.238 176.870 -0.418 0.000 1.071 136 L CA 1.569 56.177 54.840 -0.388 0.000 0.745 136 L CB -1.226 40.690 42.059 -0.239 0.000 0.892 136 L HN 0.242 nan 8.230 nan 0.000 0.431 137 C N -0.234 118.801 119.300 -0.441 0.000 2.422 137 C HA -0.128 4.342 4.460 0.016 0.000 0.286 137 C C 1.928 176.351 174.990 -0.945 0.000 1.412 137 C CA 0.400 58.913 59.018 -0.842 0.000 1.786 137 C CB -1.036 26.084 27.740 -1.034 0.000 1.835 137 C HN 0.512 nan 8.230 nan 0.000 0.533 138 D N 0.216 120.274 120.400 -0.571 0.000 2.360 138 D HA 0.174 4.823 4.640 0.016 0.000 0.210 138 D C 0.674 176.755 176.300 -0.364 0.000 1.047 138 D CA 0.091 53.830 54.000 -0.435 0.000 0.854 138 D CB -0.103 40.538 40.800 -0.264 0.000 0.936 138 D HN 0.439 nan 8.370 nan 0.000 0.514 139 L N 1.483 122.462 121.223 -0.408 0.000 2.543 139 L HA -0.033 4.317 4.340 0.016 0.000 0.285 139 L C 0.875 177.645 176.870 -0.167 0.000 1.236 139 L CA 0.625 55.279 54.840 -0.310 0.000 0.871 139 L CB 0.434 42.312 42.059 -0.302 0.000 1.121 139 L HN -0.297 nan 8.230 nan 0.000 0.501 140 K N 3.649 123.982 120.400 -0.112 0.000 2.203 140 K HA 0.463 4.793 4.320 0.016 0.000 0.251 140 K C -2.439 174.154 176.600 -0.012 0.000 0.944 140 K CA -2.082 54.178 56.287 -0.046 0.000 0.829 140 K CB 1.383 33.861 32.500 -0.038 0.000 1.125 140 K HN 0.174 nan 8.250 nan 0.000 0.430 141 P HA -0.034 nan 4.420 nan 0.000 0.261 141 P C 0.713 178.021 177.300 0.014 0.000 1.183 141 P CA 1.007 64.126 63.100 0.033 0.000 0.761 141 P CB 0.294 32.015 31.700 0.036 0.000 0.785 142 G N 1.914 110.723 108.800 0.015 0.000 2.259 142 G HA2 -0.133 3.837 3.960 0.016 0.000 0.217 142 G HA3 -0.133 3.837 3.960 0.016 0.000 0.217 142 G C 0.406 175.295 174.900 -0.019 0.000 1.001 142 G CA -0.026 45.073 45.100 -0.002 0.000 0.627 142 G HN 0.833 nan 8.290 nan 0.000 0.501 143 A N 0.409 123.210 122.820 -0.031 0.000 2.386 143 A HA 0.646 4.976 4.320 0.016 0.000 0.248 143 A C 0.340 177.876 177.584 -0.081 0.000 1.082 143 A CA 0.505 52.506 52.037 -0.060 0.000 0.789 143 A CB 0.314 19.257 19.000 -0.095 0.000 1.025 143 A HN 0.498 nan 8.150 nan 0.000 0.490 144 E N -0.657 119.496 120.200 -0.078 0.000 2.283 144 E HA 0.533 4.893 4.350 0.016 0.000 0.267 144 E C -0.921 175.604 176.600 -0.125 0.000 1.045 144 E CA -0.373 55.963 56.400 -0.106 0.000 0.884 144 E CB 1.850 31.498 29.700 -0.087 0.000 1.106 144 E HN 0.477 nan 8.360 nan 0.000 0.408 145 V N 1.687 121.483 119.914 -0.197 0.000 2.969 145 V HA 0.310 4.440 4.120 0.016 0.000 0.304 145 V C -1.794 174.187 176.094 -0.188 0.000 1.192 145 V CA -0.767 61.414 62.300 -0.198 0.000 0.962 145 V CB 1.922 33.434 31.823 -0.519 0.000 1.045 145 V HN 0.558 nan 8.190 nan 0.000 0.428 146 K N 6.558 126.893 120.400 -0.107 0.000 2.234 146 K HA 0.731 5.061 4.320 0.016 0.000 0.277 146 K C -1.203 175.363 176.600 -0.057 0.000 1.038 146 K CA -0.296 55.931 56.287 -0.101 0.000 0.888 146 K CB 1.459 33.913 32.500 -0.078 0.000 1.091 146 K HN 0.546 nan 8.250 nan 0.000 0.467 147 L N 1.549 122.748 121.223 -0.041 0.000 2.354 147 L HA 0.553 4.903 4.340 0.016 0.000 0.264 147 L C 0.099 176.998 176.870 0.049 0.000 1.008 147 L CA -0.847 54.002 54.840 0.014 0.000 0.819 147 L CB 2.298 44.376 42.059 0.033 0.000 1.339 147 L HN 0.743 nan 8.230 nan 0.000 0.420 148 T N -1.777 112.833 114.554 0.093 0.000 2.887 148 T HA 0.947 5.307 4.350 0.016 0.000 0.292 148 T C -0.064 174.728 174.700 0.153 0.000 1.087 148 T CA -0.151 62.048 62.100 0.165 0.000 1.009 148 T CB 2.157 71.099 68.868 0.124 0.000 1.203 148 T HN 1.264 nan 8.240 nan 0.000 0.518 149 G N 0.901 109.807 108.800 0.176 0.000 2.396 149 G HA2 0.201 4.170 3.960 0.016 0.000 0.254 149 G HA3 0.201 4.170 3.960 0.016 0.000 0.254 149 G C -3.267 171.722 174.900 0.149 0.000 1.248 149 G CA -0.476 44.697 45.100 0.120 0.000 1.033 149 G HN 0.857 nan 8.290 nan 0.000 0.502 150 P HA 0.579 nan 4.420 nan 0.000 0.274 150 P C -0.353 176.977 177.300 0.050 0.000 1.246 150 P CA -0.385 62.758 63.100 0.070 0.000 0.795 150 P CB 1.303 33.060 31.700 0.095 0.000 1.006 151 V N -0.377 119.557 119.914 0.033 0.000 2.962 151 V HA 0.867 4.997 4.120 0.016 0.000 0.313 151 V C 0.226 176.335 176.094 0.026 0.000 1.099 151 V CA -0.003 62.313 62.300 0.026 0.000 0.971 151 V CB 1.290 33.120 31.823 0.012 0.000 1.028 151 V HN 1.032 nan 8.190 nan 0.000 0.430 152 G N 2.742 111.560 108.800 0.030 0.000 2.770 152 G HA2 -0.032 3.937 3.960 0.016 0.000 0.686 152 G HA3 -0.032 3.937 3.960 0.016 0.000 0.686 152 G C -0.572 174.358 174.900 0.051 0.000 1.180 152 G CA -0.001 45.122 45.100 0.040 0.000 0.767 152 G HN 0.760 nan 8.290 nan 0.000 0.646 153 K N 0.135 120.571 120.400 0.061 0.000 2.544 153 K HA 0.179 4.508 4.320 0.016 0.000 0.213 153 K C 1.771 178.432 176.600 0.102 0.000 1.392 153 K CA 0.535 56.865 56.287 0.072 0.000 0.980 153 K CB 0.687 33.221 32.500 0.058 0.000 1.177 153 K HN 0.470 nan 8.250 nan 0.000 0.570 154 E N 1.117 121.379 120.200 0.103 0.000 2.097 154 E HA -0.139 4.220 4.350 0.016 0.000 0.196 154 E C 1.149 177.881 176.600 0.220 0.000 1.000 154 E CA 1.473 57.950 56.400 0.128 0.000 0.804 154 E CB 0.170 29.931 29.700 0.102 0.000 0.740 154 E HN 0.054 nan 8.360 nan 0.000 0.454 155 M N 0.778 120.526 119.600 0.246 0.000 2.551 155 M HA 0.222 4.711 4.480 0.016 0.000 0.252 155 M C -0.296 176.254 176.300 0.416 0.000 1.219 155 M CA 0.016 55.549 55.300 0.388 0.000 0.978 155 M CB -0.388 32.345 32.600 0.222 0.000 1.533 155 M HN 0.033 nan 8.290 nan 0.000 0.474 156 L N 0.487 121.888 121.223 0.297 0.000 2.436 156 L HA 0.290 4.640 4.340 0.016 0.000 0.265 156 L C 0.706 177.615 176.870 0.065 0.000 1.168 156 L CA -0.193 54.737 54.840 0.149 0.000 0.815 156 L CB 0.409 42.504 42.059 0.059 0.000 1.109 156 L HN 0.192 nan 8.230 nan 0.000 0.462 157 M N 2.360 121.752 119.600 -0.347 0.000 2.240 157 M HA 0.218 4.707 4.480 0.016 0.000 0.333 157 M C -2.127 174.004 176.300 -0.282 0.000 1.110 157 M CA -1.467 53.462 55.300 -0.620 0.000 1.173 157 M CB 0.298 32.322 32.600 -0.959 0.000 1.458 157 M HN 0.271 nan 8.290 nan 0.000 0.458 158 P HA 0.097 nan 4.420 nan 0.000 0.272 158 P C -0.530 176.642 177.300 -0.213 0.000 1.223 158 P CA 0.004 62.902 63.100 -0.337 0.000 0.784 158 P CB 0.515 31.755 31.700 -0.766 0.000 0.923 159 K N 0.219 120.540 120.400 -0.132 0.000 2.155 159 K HA -0.076 4.253 4.320 0.016 0.000 0.203 159 K C 0.603 177.221 176.600 0.030 0.000 1.052 159 K CA 0.785 57.047 56.287 -0.041 0.000 0.948 159 K CB -0.229 32.262 32.500 -0.014 0.000 0.728 159 K HN 0.523 nan 8.250 nan 0.000 0.448 160 D N 1.673 122.071 120.400 -0.003 0.000 2.368 160 D HA -0.020 4.629 4.640 0.016 0.000 0.268 160 D C -1.712 174.648 176.300 0.100 0.000 1.298 160 D CA -1.750 52.282 54.000 0.053 0.000 0.938 160 D CB 1.147 41.997 40.800 0.083 0.000 1.101 160 D HN 0.004 nan 8.370 nan 0.000 0.509 161 P HA -0.039 nan 4.420 nan 0.000 0.233 161 P C -0.032 177.179 177.300 -0.148 0.000 1.167 161 P CA 0.677 63.749 63.100 -0.047 0.000 0.770 161 P CB 0.234 31.762 31.700 -0.287 0.000 0.837 162 N N -0.554 118.090 118.700 -0.094 0.000 2.251 162 N HA 0.247 4.997 4.740 0.016 0.000 0.217 162 N C 0.360 175.858 175.510 -0.019 0.000 1.124 162 N CA -0.334 52.617 53.050 -0.165 0.000 0.843 162 N CB 0.152 38.576 38.487 -0.105 0.000 1.024 162 N HN 0.062 nan 8.380 nan 0.000 0.501 163 A N 0.331 123.241 122.820 0.150 0.000 2.425 163 A HA 0.255 4.585 4.320 0.016 0.000 0.242 163 A C 0.403 178.202 177.584 0.359 0.000 1.077 163 A CA 0.216 52.435 52.037 0.304 0.000 0.781 163 A CB 0.226 19.419 19.000 0.322 0.000 1.020 163 A HN 0.133 nan 8.150 nan 0.000 0.494 164 T N 2.029 116.801 114.554 0.364 0.000 2.771 164 T HA 0.515 4.875 4.350 0.016 0.000 0.291 164 T C -0.197 174.761 174.700 0.430 0.000 0.954 164 T CA 0.311 62.625 62.100 0.357 0.000 1.045 164 T CB 0.008 69.036 68.868 0.267 0.000 0.917 164 T HN 0.386 nan 8.240 nan 0.000 0.484 165 I N 4.453 125.276 120.570 0.421 0.000 2.410 165 I HA 0.434 4.613 4.170 0.016 0.000 0.286 165 I C -0.487 175.817 176.117 0.313 0.000 1.009 165 I CA -0.711 60.824 61.300 0.391 0.000 1.111 165 I CB 1.446 39.626 38.000 0.299 0.000 1.262 165 I HN 0.453 nan 8.210 nan 0.000 0.443 166 I N 6.649 127.373 120.570 0.255 0.000 2.359 166 I HA 0.414 4.594 4.170 0.016 0.000 0.294 166 I C -0.268 175.827 176.117 -0.036 0.000 0.987 166 I CA -0.300 61.074 61.300 0.123 0.000 1.225 166 I CB 1.466 39.504 38.000 0.063 0.000 1.366 166 I HN 0.433 nan 8.210 nan 0.000 0.466 167 M N 7.493 126.961 119.600 -0.219 0.000 2.125 167 M HA 0.482 4.971 4.480 0.016 0.000 0.321 167 M C -1.226 174.760 176.300 -0.524 0.000 0.983 167 M CA -0.370 54.495 55.300 -0.725 0.000 0.934 167 M CB 1.583 33.494 32.600 -1.149 0.000 1.542 167 M HN 0.340 nan 8.290 nan 0.000 0.424 168 L N 3.263 124.237 121.223 -0.416 0.000 2.318 168 L HA 0.783 5.133 4.340 0.016 0.000 0.277 168 L C 0.180 177.094 176.870 0.073 0.000 1.008 168 L CA -0.600 54.154 54.840 -0.143 0.000 0.846 168 L CB 1.337 43.286 42.059 -0.184 0.000 1.220 168 L HN 0.800 nan 8.230 nan 0.000 0.423 169 G N 0.881 109.784 108.800 0.172 0.000 2.519 169 G HA2 0.732 4.701 3.960 0.016 0.000 0.307 169 G HA3 0.732 4.701 3.960 0.016 0.000 0.307 169 G C -0.756 174.248 174.900 0.174 0.000 1.266 169 G CA -0.449 44.835 45.100 0.307 0.000 0.970 169 G HN 0.364 nan 8.290 nan 0.000 0.481 170 T N -1.158 113.463 114.554 0.111 0.000 2.824 170 T HA 0.683 5.042 4.350 0.016 0.000 0.282 170 T C 1.094 175.851 174.700 0.096 0.000 0.993 170 T CA 0.414 62.559 62.100 0.077 0.000 0.967 170 T CB 1.385 70.245 68.868 -0.013 0.000 0.960 170 T HN 2.200 nan 8.240 nan 0.000 0.441 171 G N 3.276 112.155 108.800 0.132 0.000 2.651 171 G HA2 -0.421 3.548 3.960 0.016 0.000 0.315 171 G HA3 -0.421 3.548 3.960 0.016 0.000 0.315 171 G C 1.286 176.302 174.900 0.193 0.000 1.258 171 G CA 1.705 46.894 45.100 0.148 0.000 1.002 171 G HN 1.917 nan 8.290 nan 0.000 0.551 172 T N -0.776 113.901 114.554 0.204 0.000 3.077 172 T HA 0.230 4.590 4.350 0.016 0.000 0.269 172 T C 2.257 177.095 174.700 0.229 0.000 1.146 172 T CA 1.577 63.823 62.100 0.244 0.000 1.091 172 T CB -0.430 68.600 68.868 0.271 0.000 0.892 172 T HN 1.705 nan 8.240 nan 0.000 0.533 173 G N 0.862 109.775 108.800 0.188 0.000 2.776 173 G HA2 0.050 4.020 3.960 0.016 0.000 0.209 173 G HA3 0.050 4.020 3.960 0.016 0.000 0.209 173 G C 1.181 176.101 174.900 0.033 0.000 1.145 173 G CA 0.147 45.311 45.100 0.106 0.000 0.791 173 G HN 0.515 nan 8.290 nan 0.000 0.530 174 I N 1.474 122.150 120.570 0.177 0.000 2.614 174 I HA 0.080 4.260 4.170 0.016 0.000 0.258 174 I C 2.734 178.868 176.117 0.028 0.000 1.189 174 I CA 0.397 61.854 61.300 0.262 0.000 1.462 174 I CB -0.364 37.909 38.000 0.456 0.000 1.092 174 I HN 0.171 nan 8.210 nan 0.000 0.442 175 A N 2.256 125.065 122.820 -0.019 0.000 1.881 175 A HA -0.201 4.128 4.320 0.016 0.000 0.219 175 A C 0.125 177.553 177.584 -0.260 0.000 1.215 175 A CA 2.571 54.551 52.037 -0.094 0.000 0.648 175 A CB -2.488 16.495 19.000 -0.027 0.000 0.832 175 A HN 0.436 nan 8.150 nan 0.000 0.455 176 P HA -0.118 nan 4.420 nan 0.000 0.220 176 P C 1.023 177.916 177.300 -0.678 0.000 1.148 176 P CA 1.009 63.752 63.100 -0.595 0.000 0.803 176 P CB -0.260 30.978 31.700 -0.769 0.000 0.782 177 F N 0.476 120.215 119.950 -0.351 0.000 2.259 177 F HA 0.060 4.596 4.527 0.015 0.000 0.298 177 F C 2.819 178.569 175.800 -0.083 0.000 1.088 177 F CA 0.388 58.173 58.000 -0.359 0.000 1.358 177 F CB -1.414 37.455 39.000 -0.219 0.000 1.040 177 F HN -0.138 nan 8.300 nan 0.000 0.505 178 R N -0.032 120.551 120.500 0.137 0.000 2.105 178 R HA -0.166 4.183 4.340 0.016 0.000 0.239 178 R C 2.523 178.918 176.300 0.159 0.000 1.135 178 R CA 1.531 57.745 56.100 0.191 0.000 0.967 178 R CB -0.482 29.762 30.300 -0.093 0.000 0.861 178 R HN 0.231 nan 8.270 nan 0.000 0.442 179 S N -0.240 115.487 115.700 0.045 0.000 2.348 179 S HA -0.141 4.339 4.470 0.016 0.000 0.221 179 S C 1.714 176.473 174.600 0.266 0.000 1.033 179 S CA 1.246 59.510 58.200 0.107 0.000 1.010 179 S CB -0.322 62.916 63.200 0.062 0.000 0.891 179 S HN 0.354 nan 8.310 nan 0.000 0.442 180 F N 1.787 121.724 119.950 -0.021 0.000 2.069 180 F HA -0.016 4.521 4.527 0.017 0.000 0.298 180 F C 2.198 177.923 175.800 -0.125 0.000 1.113 180 F CA 0.792 58.727 58.000 -0.108 0.000 1.214 180 F CB -1.181 37.736 39.000 -0.138 0.000 0.978 180 F HN 0.209 nan 8.300 nan 0.000 0.474 181 L N -2.479 118.849 121.223 0.174 0.000 2.083 181 L HA -0.230 4.120 4.340 0.016 0.000 0.209 181 L C 2.356 179.212 176.870 -0.023 0.000 1.083 181 L CA 1.094 55.935 54.840 0.002 0.000 0.752 181 L CB -0.776 41.303 42.059 0.035 0.000 0.899 181 L HN 0.159 nan 8.230 nan 0.000 0.433 182 W N 0.790 122.048 121.300 -0.070 0.000 2.358 182 W HA -0.198 4.472 4.660 0.016 0.000 0.303 182 W C 2.777 179.326 176.519 0.051 0.000 1.208 182 W CA 1.511 58.854 57.345 -0.003 0.000 1.274 182 W CB -0.153 29.371 29.460 0.106 0.000 1.138 182 W HN 0.044 nan 8.180 nan 0.000 0.515 183 K N -0.294 120.244 120.400 0.230 0.000 2.057 183 K HA -0.197 4.133 4.320 0.016 0.000 0.206 183 K C 1.940 178.577 176.600 0.061 0.000 1.050 183 K CA 1.741 58.113 56.287 0.141 0.000 0.935 183 K CB -0.374 32.090 32.500 -0.059 0.000 0.715 183 K HN 0.088 nan 8.250 nan 0.000 0.439 184 M N -0.771 118.726 119.600 -0.172 0.000 2.132 184 M HA -0.097 4.392 4.480 0.016 0.000 0.263 184 M C 1.105 177.049 176.300 -0.594 0.000 1.065 184 M CA 1.646 56.657 55.300 -0.481 0.000 1.122 184 M CB 0.076 31.996 32.600 -1.132 0.000 1.365 184 M HN 0.087 nan 8.290 nan 0.000 0.411 185 F N -3.297 116.585 119.950 -0.114 0.000 2.784 185 F HA 0.219 4.755 4.527 0.016 0.000 0.323 185 F C 1.055 176.841 175.800 -0.023 0.000 1.085 185 F CA -0.165 57.750 58.000 -0.142 0.000 1.196 185 F CB 0.396 39.173 39.000 -0.373 0.000 1.053 185 F HN -0.065 nan 8.300 nan 0.000 0.578 186 F N 0.547 120.479 119.950 -0.030 0.000 2.682 186 F HA 0.328 4.865 4.527 0.016 0.000 0.308 186 F C 0.400 176.153 175.800 -0.079 0.000 1.093 186 F CA -0.453 57.441 58.000 -0.176 0.000 1.244 186 F CB -0.194 38.452 39.000 -0.591 0.000 1.052 186 F HN -0.131 nan 8.300 nan 0.000 0.573 187 E N 0.136 120.455 120.200 0.198 0.000 2.312 187 E HA 0.363 4.723 4.350 0.016 0.000 0.267 187 E C -0.480 176.144 176.600 0.040 0.000 0.894 187 E CA -0.996 55.466 56.400 0.103 0.000 0.773 187 E CB 2.053 31.861 29.700 0.180 0.000 1.241 187 E HN -0.235 nan 8.360 nan 0.000 0.432 188 K N 2.302 122.633 120.400 -0.115 0.000 2.240 188 K HA 0.394 4.723 4.320 0.016 0.000 0.271 188 K C -0.766 175.651 176.600 -0.304 0.000 1.018 188 K CA -0.456 55.770 56.287 -0.103 0.000 0.874 188 K CB 1.018 33.477 32.500 -0.068 0.000 1.098 188 K HN 0.500 nan 8.250 nan 0.000 0.458 189 H N 1.617 120.734 119.070 0.078 0.000 2.538 189 H HA 0.135 4.700 4.556 0.016 0.000 0.353 189 H C 0.290 175.658 175.328 0.066 0.000 1.109 189 H CA -0.537 55.560 56.048 0.081 0.000 1.192 189 H CB 2.018 31.855 29.762 0.125 0.000 1.555 189 H HN 0.504 nan 8.280 nan 0.000 0.518 190 D N 0.910 121.411 120.400 0.168 0.000 2.104 190 D HA -0.130 4.520 4.640 0.016 0.000 0.194 190 D C 0.388 176.752 176.300 0.107 0.000 0.994 190 D CA 1.444 55.505 54.000 0.102 0.000 0.830 190 D CB 0.228 41.073 40.800 0.076 0.000 0.959 190 D HN 0.594 nan 8.370 nan 0.000 0.452 191 D N -1.462 119.021 120.400 0.139 0.000 2.501 191 D HA 0.034 4.683 4.640 0.016 0.000 0.226 191 D C -0.308 176.097 176.300 0.175 0.000 1.198 191 D CA -0.329 53.739 54.000 0.114 0.000 0.830 191 D CB 0.319 41.167 40.800 0.080 0.000 1.014 191 D HN 0.224 nan 8.370 nan 0.000 0.496 192 Y N 1.125 121.452 120.300 0.045 0.000 2.401 192 Y HA 0.392 4.951 4.550 0.016 0.000 0.330 192 Y C -1.598 174.332 175.900 0.050 0.000 1.071 192 Y CA -1.066 57.041 58.100 0.011 0.000 1.049 192 Y CB 1.772 40.186 38.460 -0.078 0.000 1.239 192 Y HN -0.335 nan 8.280 nan 0.000 0.437 193 K N 6.575 126.672 120.400 -0.505 0.000 2.668 193 K HA 0.341 4.670 4.320 0.016 0.000 0.246 193 K C -2.091 174.166 176.600 -0.570 0.000 0.976 193 K CA -0.527 55.535 56.287 -0.376 0.000 0.902 193 K CB 0.413 32.811 32.500 -0.170 0.000 1.172 193 K HN 0.494 nan 8.250 nan 0.000 0.452 194 F N 3.825 123.369 119.950 -0.677 0.000 2.495 194 F HA 0.321 4.858 4.527 0.016 0.000 0.365 194 F C 0.568 176.226 175.800 -0.236 0.000 1.090 194 F CA 0.417 58.117 58.000 -0.499 0.000 1.235 194 F CB 0.575 39.338 39.000 -0.395 0.000 1.119 194 F HN 0.756 nan 8.300 nan 0.000 0.562 195 N N 2.952 121.081 118.700 -0.952 0.000 2.167 195 N HA 0.155 4.904 4.740 0.016 0.000 0.234 195 N C 0.475 175.490 175.510 -0.825 0.000 1.312 195 N CA -0.066 52.580 53.050 -0.672 0.000 0.861 195 N CB 0.510 38.785 38.487 -0.354 0.000 1.217 195 N HN 0.809 nan 8.380 nan 0.000 0.504 196 G N 0.651 108.482 108.800 -1.614 0.000 2.714 196 G HA2 0.440 4.410 3.960 0.016 0.000 0.197 196 G HA3 0.440 4.410 3.960 0.016 0.000 0.197 196 G C -0.779 173.979 174.900 -0.236 0.000 1.449 196 G CA -0.198 44.477 45.100 -0.709 0.000 1.065 196 G HN 0.084 nan 8.290 nan 0.000 0.575 197 L N -0.196 121.141 121.223 0.190 0.000 2.356 197 L HA 0.779 5.129 4.340 0.016 0.000 0.277 197 L C -0.079 177.104 176.870 0.522 0.000 0.996 197 L CA -0.604 54.422 54.840 0.310 0.000 0.822 197 L CB 1.605 43.758 42.059 0.157 0.000 1.256 197 L HN 0.644 nan 8.230 nan 0.000 0.413 198 A N 4.652 127.813 122.820 0.568 0.000 2.303 198 A HA 0.683 5.013 4.320 0.016 0.000 0.320 198 A C -1.897 175.961 177.584 0.456 0.000 1.192 198 A CA -0.422 51.908 52.037 0.489 0.000 0.821 198 A CB 0.688 19.956 19.000 0.448 0.000 1.188 198 A HN 0.727 nan 8.150 nan 0.000 0.492 199 W N 4.092 125.452 121.300 0.100 0.000 2.715 199 W HA 0.578 5.249 4.660 0.019 0.000 0.331 199 W C -2.231 174.180 176.519 -0.181 0.000 1.031 199 W CA -1.508 55.766 57.345 -0.118 0.000 1.237 199 W CB 1.634 31.031 29.460 -0.105 0.000 1.378 199 W HN 0.563 nan 8.180 nan 0.000 0.454 200 L N 6.450 127.694 121.223 0.035 0.000 2.317 200 L HA 0.691 5.040 4.340 0.016 0.000 0.281 200 L C -1.675 174.962 176.870 -0.389 0.000 1.024 200 L CA -0.357 54.376 54.840 -0.178 0.000 0.810 200 L CB 1.013 42.956 42.059 -0.194 0.000 1.240 200 L HN 0.186 nan 8.230 nan 0.000 0.427 201 F N 5.660 125.439 119.950 -0.285 0.000 2.493 201 F HA 0.616 5.154 4.527 0.017 0.000 0.329 201 F C -0.676 175.064 175.800 -0.099 0.000 1.126 201 F CA -0.572 57.297 58.000 -0.219 0.000 0.937 201 F CB 1.930 40.785 39.000 -0.242 0.000 1.146 201 F HN 0.329 nan 8.300 nan 0.000 0.442 202 L N 3.180 124.506 121.223 0.172 0.000 2.376 202 L HA 0.819 5.168 4.340 0.016 0.000 0.275 202 L C -0.420 176.633 176.870 0.307 0.000 0.987 202 L CA -0.293 54.703 54.840 0.259 0.000 0.828 202 L CB 1.712 43.983 42.059 0.354 0.000 1.249 202 L HN 0.601 nan 8.230 nan 0.000 0.409 203 G N 5.105 114.046 108.800 0.235 0.000 2.356 203 G HA2 0.585 4.555 3.960 0.016 0.000 0.312 203 G HA3 0.585 4.555 3.960 0.016 0.000 0.312 203 G C -0.910 174.100 174.900 0.183 0.000 1.096 203 G CA -0.076 45.148 45.100 0.207 0.000 0.950 203 G HN 0.880 nan 8.290 nan 0.000 0.428 204 V N 0.729 120.753 119.914 0.184 0.000 3.130 204 V HA 0.723 4.853 4.120 0.016 0.000 0.310 204 V C -2.146 174.021 176.094 0.122 0.000 1.158 204 V CA -2.173 60.210 62.300 0.138 0.000 1.029 204 V CB 2.311 34.205 31.823 0.119 0.000 1.057 204 V HN 0.357 nan 8.190 nan 0.000 0.436 205 P HA 0.104 nan 4.420 nan 0.000 0.219 205 P C 0.568 177.903 177.300 0.060 0.000 1.154 205 P CA 1.579 64.733 63.100 0.090 0.000 0.826 205 P CB 0.133 31.879 31.700 0.076 0.000 0.795 206 T N -5.650 108.924 114.554 0.033 0.000 2.841 206 T HA 0.399 4.759 4.350 0.016 0.000 0.296 206 T C 0.896 175.582 174.700 -0.024 0.000 1.166 206 T CA -0.428 61.677 62.100 0.008 0.000 1.007 206 T CB 1.133 70.002 68.868 0.002 0.000 1.253 206 T HN -0.310 nan 8.240 nan 0.000 0.511 207 S N 0.556 116.232 115.700 -0.039 0.000 2.442 207 S HA -0.057 4.422 4.470 0.016 0.000 0.236 207 S C 1.979 176.529 174.600 -0.083 0.000 1.007 207 S CA 1.431 59.585 58.200 -0.077 0.000 0.965 207 S CB -0.543 62.619 63.200 -0.064 0.000 0.773 207 S HN 0.910 nan 8.310 nan 0.000 0.504 208 S N 0.413 116.077 115.700 -0.061 0.000 2.593 208 S HA 0.131 4.611 4.470 0.016 0.000 0.217 208 S C 0.979 175.533 174.600 -0.076 0.000 0.966 208 S CA 0.034 58.193 58.200 -0.069 0.000 0.914 208 S CB 0.067 63.233 63.200 -0.056 0.000 0.776 208 S HN 0.309 nan 8.310 nan 0.000 0.523 209 S N 1.044 116.707 115.700 -0.061 0.000 2.602 209 S HA 0.394 4.874 4.470 0.016 0.000 0.240 209 S C 0.079 174.651 174.600 -0.047 0.000 0.992 209 S CA -0.536 57.636 58.200 -0.047 0.000 0.971 209 S CB -0.190 63.008 63.200 -0.004 0.000 0.855 209 S HN 0.404 nan 8.310 nan 0.000 0.481 210 L N 3.105 124.270 121.223 -0.097 0.000 2.404 210 L HA 0.268 4.618 4.340 0.016 0.000 0.277 210 L C -0.178 176.662 176.870 -0.050 0.000 1.184 210 L CA -0.231 54.542 54.840 -0.112 0.000 1.013 210 L CB -0.070 41.792 42.059 -0.329 0.000 1.318 210 L HN 0.228 nan 8.230 nan 0.000 0.435 211 L N 4.249 125.483 121.223 0.018 0.000 2.559 211 L HA -0.072 4.278 4.340 0.016 0.000 0.274 211 L C 0.478 177.360 176.870 0.019 0.000 1.205 211 L CA -0.038 54.729 54.840 -0.122 0.000 0.907 211 L CB -0.453 41.617 42.059 0.018 0.000 1.153 211 L HN 0.584 nan 8.230 nan 0.000 0.490 212 Y N 0.529 120.768 120.300 -0.101 0.000 4.324 212 Y HA -0.365 4.194 4.550 0.016 0.000 0.224 212 Y C 1.791 177.404 175.900 -0.477 0.000 1.113 212 Y CA 1.161 59.054 58.100 -0.345 0.000 1.887 212 Y CB -1.821 36.329 38.460 -0.517 0.000 1.602 212 Y HN 0.636 nan 8.280 nan 0.000 0.654 213 K N 1.195 121.600 120.400 0.008 0.000 2.044 213 K HA -0.321 4.009 4.320 0.016 0.000 0.210 213 K C 1.984 178.659 176.600 0.127 0.000 1.049 213 K CA 2.131 58.530 56.287 0.187 0.000 0.927 213 K CB -0.161 32.381 32.500 0.070 0.000 0.713 213 K HN 0.610 nan 8.250 nan 0.000 0.443 214 E N 0.518 120.739 120.200 0.034 0.000 2.160 214 E HA -0.224 4.136 4.350 0.016 0.000 0.195 214 E C 1.584 178.234 176.600 0.083 0.000 0.991 214 E CA 1.704 58.136 56.400 0.053 0.000 0.810 214 E CB 0.082 29.792 29.700 0.016 0.000 0.742 214 E HN 0.445 nan 8.360 nan 0.000 0.466 215 E N -0.716 119.500 120.200 0.027 0.000 2.072 215 E HA -0.133 4.226 4.350 0.016 0.000 0.190 215 E C 1.798 178.480 176.600 0.136 0.000 0.982 215 E CA 1.001 57.463 56.400 0.103 0.000 0.803 215 E CB -0.147 29.582 29.700 0.049 0.000 0.755 215 E HN 0.338 nan 8.360 nan 0.000 0.453 216 F N 1.671 121.778 119.950 0.261 0.000 2.234 216 F HA -0.097 4.439 4.527 0.015 0.000 0.299 216 F C 2.296 178.261 175.800 0.273 0.000 1.087 216 F CA 0.759 58.932 58.000 0.289 0.000 1.340 216 F CB -0.480 38.764 39.000 0.407 0.000 1.031 216 F HN -0.065 nan 8.300 nan 0.000 0.500 217 E N 0.690 121.110 120.200 0.366 0.000 2.110 217 E HA -0.164 4.195 4.350 0.016 0.000 0.193 217 E C 2.098 178.807 176.600 0.181 0.000 0.988 217 E CA 0.897 57.441 56.400 0.241 0.000 0.804 217 E CB -0.328 29.482 29.700 0.183 0.000 0.745 217 E HN 0.429 nan 8.360 nan 0.000 0.458 218 K N 0.107 120.622 120.400 0.191 0.000 2.057 218 K HA -0.010 4.319 4.320 0.016 0.000 0.206 218 K C 2.281 178.986 176.600 0.175 0.000 1.050 218 K CA 1.128 57.526 56.287 0.184 0.000 0.935 218 K CB -0.105 32.540 32.500 0.243 0.000 0.715 218 K HN 0.093 nan 8.250 nan 0.000 0.439 219 M N 0.574 120.243 119.600 0.114 0.000 2.159 219 M HA -0.159 4.331 4.480 0.016 0.000 0.263 219 M C 2.165 178.394 176.300 -0.118 0.000 1.063 219 M CA 1.286 56.496 55.300 -0.150 0.000 1.110 219 M CB -0.163 32.138 32.600 -0.498 0.000 1.374 219 M HN -0.101 nan 8.290 nan 0.000 0.411 220 K N 1.057 121.537 120.400 0.135 0.000 2.057 220 K HA -0.175 4.155 4.320 0.016 0.000 0.207 220 K C 1.668 178.274 176.600 0.009 0.000 1.049 220 K CA 1.730 58.087 56.287 0.116 0.000 0.931 220 K CB -0.295 32.261 32.500 0.094 0.000 0.714 220 K HN 0.365 nan 8.250 nan 0.000 0.440 221 E N 0.264 120.483 120.200 0.031 0.000 2.077 221 E HA -0.176 4.184 4.350 0.016 0.000 0.193 221 E C 1.618 178.221 176.600 0.004 0.000 0.989 221 E CA 1.340 57.751 56.400 0.017 0.000 0.800 221 E CB 0.076 29.796 29.700 0.033 0.000 0.746 221 E HN 0.201 nan 8.360 nan 0.000 0.452 222 K N -0.435 119.966 120.400 0.003 0.000 2.057 222 K HA -0.046 4.283 4.320 0.016 0.000 0.206 222 K C 0.598 177.192 176.600 -0.010 0.000 1.050 222 K CA 1.147 57.441 56.287 0.012 0.000 0.935 222 K CB 0.186 32.717 32.500 0.051 0.000 0.715 222 K HN 0.082 nan 8.250 nan 0.000 0.439 223 A N 1.763 124.526 122.820 -0.096 0.000 3.204 223 A HA 0.247 4.577 4.320 0.016 0.000 0.327 223 A C -2.080 175.461 177.584 -0.071 0.000 0.998 223 A CA -1.114 50.877 52.037 -0.075 0.000 0.891 223 A CB 0.512 19.412 19.000 -0.167 0.000 1.061 223 A HN -0.057 nan 8.150 nan 0.000 0.478 224 P HA -0.152 nan 4.420 nan 0.000 0.218 224 P C 0.343 177.611 177.300 -0.054 0.000 1.148 224 P CA 1.265 64.334 63.100 -0.052 0.000 0.822 224 P CB 0.314 31.989 31.700 -0.042 0.000 0.784 225 D N -1.060 119.324 120.400 -0.026 0.000 2.348 225 D HA 0.009 4.659 4.640 0.016 0.000 0.211 225 D C 0.954 177.258 176.300 0.006 0.000 0.998 225 D CA 0.555 54.538 54.000 -0.028 0.000 0.873 225 D CB -0.265 40.522 40.800 -0.023 0.000 0.925 225 D HN 0.282 nan 8.370 nan 0.000 0.524 226 N N -0.805 117.937 118.700 0.071 0.000 2.197 226 N HA 0.068 4.817 4.740 0.016 0.000 0.201 226 N C -0.602 175.111 175.510 0.338 0.000 1.148 226 N CA -0.144 53.032 53.050 0.211 0.000 0.883 226 N CB 0.857 39.572 38.487 0.378 0.000 1.012 226 N HN -0.059 nan 8.380 nan 0.000 0.507 227 F N 1.316 121.213 119.950 -0.088 0.000 2.561 227 F HA 0.524 5.060 4.527 0.016 0.000 0.313 227 F C -1.107 174.545 175.800 -0.248 0.000 1.126 227 F CA -1.210 56.695 58.000 -0.158 0.000 0.918 227 F CB 1.146 39.880 39.000 -0.445 0.000 1.199 227 F HN -0.297 nan 8.300 nan 0.000 0.444 228 R N 4.984 125.119 120.500 -0.609 0.000 2.670 228 R HA 0.782 5.131 4.340 0.016 0.000 0.289 228 R C -1.975 173.729 176.300 -0.993 0.000 0.965 228 R CA -1.252 54.319 56.100 -0.883 0.000 0.899 228 R CB 2.577 32.116 30.300 -1.269 0.000 1.173 228 R HN 0.582 nan 8.270 nan 0.000 0.456 229 L N 1.598 122.296 121.223 -0.876 0.000 2.436 229 L HA 0.516 4.865 4.340 0.016 0.000 0.268 229 L C -1.647 174.806 176.870 -0.695 0.000 0.974 229 L CA -0.187 54.135 54.840 -0.864 0.000 0.826 229 L CB 2.181 43.695 42.059 -0.909 0.000 1.291 229 L HN 0.575 nan 8.230 nan 0.000 0.406 230 D N 4.253 124.199 120.400 -0.757 0.000 2.964 230 D HA 0.395 5.045 4.640 0.016 0.000 0.234 230 D C -1.431 174.619 176.300 -0.417 0.000 1.223 230 D CA 0.036 53.722 54.000 -0.523 0.000 0.889 230 D CB 1.843 42.341 40.800 -0.504 0.000 1.609 230 D HN 0.219 nan 8.370 nan 0.000 0.523 231 F N 0.924 120.913 119.950 0.065 0.000 2.458 231 F HA 0.592 5.127 4.527 0.015 0.000 0.330 231 F C 0.593 176.483 175.800 0.149 0.000 1.082 231 F CA -0.939 57.128 58.000 0.112 0.000 0.995 231 F CB 1.851 40.909 39.000 0.098 0.000 1.170 231 F HN 0.273 nan 8.300 nan 0.000 0.478 232 A N 2.413 125.456 122.820 0.372 0.000 2.709 232 A HA 0.602 4.932 4.320 0.016 0.000 0.332 232 A C -1.217 176.507 177.584 0.233 0.000 1.241 232 A CA -0.528 51.674 52.037 0.276 0.000 0.782 232 A CB -0.002 19.159 19.000 0.268 0.000 1.109 232 A HN 0.497 nan 8.150 nan 0.000 0.472 233 V N 3.470 123.492 119.914 0.180 0.000 2.276 233 V HA 0.038 4.168 4.120 0.016 0.000 0.249 233 V C 1.797 177.951 176.094 0.100 0.000 1.160 233 V CA 0.710 63.083 62.300 0.121 0.000 1.042 233 V CB -0.410 31.456 31.823 0.071 0.000 1.224 233 V HN 1.069 nan 8.190 nan 0.000 0.496 234 S N 4.575 120.354 115.700 0.133 0.000 2.392 234 S HA -0.250 4.230 4.470 0.016 0.000 0.232 234 S C 1.604 176.228 174.600 0.039 0.000 1.041 234 S CA 1.381 59.648 58.200 0.111 0.000 1.026 234 S CB -0.273 63.092 63.200 0.275 0.000 0.845 234 S HN 0.742 nan 8.310 nan 0.000 0.465 235 R N 0.554 121.084 120.500 0.051 0.000 2.362 235 R HA 0.319 4.669 4.340 0.016 0.000 0.227 235 R C 1.071 177.381 176.300 0.016 0.000 0.905 235 R CA 0.420 56.537 56.100 0.028 0.000 1.067 235 R CB 0.161 30.484 30.300 0.038 0.000 1.078 235 R HN 0.615 nan 8.270 nan 0.000 0.516 236 E N -0.183 120.029 120.200 0.019 0.000 2.571 236 E HA 0.089 4.449 4.350 0.016 0.000 0.222 236 E C -0.240 176.369 176.600 0.014 0.000 0.904 236 E CA 0.093 56.502 56.400 0.014 0.000 1.157 236 E CB 1.004 30.713 29.700 0.014 0.000 1.158 236 E HN 0.174 nan 8.360 nan 0.000 0.540 237 Q N 0.853 120.663 119.800 0.017 0.000 2.377 237 Q HA 0.430 4.780 4.340 0.016 0.000 0.271 237 Q C -0.812 175.184 176.000 -0.007 0.000 1.077 237 Q CA -0.595 55.218 55.803 0.018 0.000 0.820 237 Q CB 2.445 31.211 28.738 0.048 0.000 1.347 237 Q HN -0.022 nan 8.270 nan 0.000 0.444 238 T N -1.443 113.105 114.554 -0.010 0.000 2.909 238 T HA 0.475 4.835 4.350 0.016 0.000 0.299 238 T C -0.395 174.294 174.700 -0.018 0.000 1.073 238 T CA -1.134 60.949 62.100 -0.029 0.000 0.999 238 T CB 1.099 69.949 68.868 -0.030 0.000 1.098 238 T HN 0.656 nan 8.240 nan 0.000 0.477 239 N N 1.069 119.752 118.700 -0.028 0.000 2.364 239 N HA 0.196 4.945 4.740 0.016 0.000 0.264 239 N C 0.835 176.332 175.510 -0.022 0.000 1.263 239 N CA -0.578 52.460 53.050 -0.020 0.000 0.959 239 N CB 0.147 38.619 38.487 -0.024 0.000 1.204 239 N HN 0.732 nan 8.380 nan 0.000 0.550 240 E N -0.096 120.092 120.200 -0.020 0.000 2.136 240 E HA -0.292 4.068 4.350 0.016 0.000 0.208 240 E C 1.216 177.804 176.600 -0.020 0.000 1.035 240 E CA 1.990 58.379 56.400 -0.019 0.000 0.838 240 E CB -0.188 29.500 29.700 -0.020 0.000 0.748 240 E HN 0.752 nan 8.360 nan 0.000 0.459 241 K N -0.238 120.147 120.400 -0.024 0.000 2.555 241 K HA -0.049 4.281 4.320 0.016 0.000 0.193 241 K C 0.660 177.244 176.600 -0.027 0.000 1.032 241 K CA 0.735 57.007 56.287 -0.025 0.000 1.004 241 K CB -0.108 32.375 32.500 -0.027 0.000 0.804 241 K HN 0.276 nan 8.250 nan 0.000 0.496 242 G N 1.610 110.394 108.800 -0.028 0.000 2.182 242 G HA2 -0.255 3.714 3.960 0.016 0.000 0.248 242 G HA3 -0.255 3.714 3.960 0.016 0.000 0.248 242 G C -0.732 174.141 174.900 -0.045 0.000 1.042 242 G CA 0.297 45.378 45.100 -0.031 0.000 0.775 242 G HN 0.529 nan 8.290 nan 0.000 0.501 243 E N -0.119 120.048 120.200 -0.055 0.000 2.319 243 E HA 0.400 4.760 4.350 0.016 0.000 0.268 243 E C 0.416 176.943 176.600 -0.122 0.000 1.050 243 E CA -0.722 55.628 56.400 -0.084 0.000 0.878 243 E CB 1.187 30.839 29.700 -0.080 0.000 1.066 243 E HN 0.225 nan 8.360 nan 0.000 0.406 244 K N 1.608 121.887 120.400 -0.202 0.000 2.447 244 K HA -0.009 4.320 4.320 0.016 0.000 0.281 244 K C 0.054 176.444 176.600 -0.349 0.000 1.031 244 K CA -0.090 56.014 56.287 -0.306 0.000 1.019 244 K CB 0.327 32.536 32.500 -0.486 0.000 0.918 244 K HN 0.288 nan 8.250 nan 0.000 0.476 245 M N 6.068 125.561 119.600 -0.179 0.000 3.445 245 M HA 0.055 4.545 4.480 0.016 0.000 0.224 245 M C -1.276 175.077 176.300 0.089 0.000 1.551 245 M CA 0.259 55.536 55.300 -0.039 0.000 1.671 245 M CB -0.566 32.059 32.600 0.041 0.000 1.159 245 M HN 0.302 nan 8.290 nan 0.000 0.547 246 Y N 0.849 121.175 120.300 0.044 0.000 2.281 246 Y HA 0.107 4.661 4.550 0.007 0.000 0.337 246 Y C 1.565 177.491 175.900 0.043 0.000 1.304 246 Y CA -0.713 57.411 58.100 0.040 0.000 1.465 246 Y CB 0.241 38.712 38.460 0.017 0.000 1.350 246 Y HN 0.506 nan 8.280 nan 0.000 0.575 247 I N 0.917 121.631 120.570 0.240 0.000 2.208 247 I HA -0.337 3.842 4.170 0.016 0.000 0.245 247 I C 2.253 178.377 176.117 0.011 0.000 1.097 247 I CA 1.579 62.946 61.300 0.112 0.000 1.363 247 I CB -0.209 37.821 38.000 0.050 0.000 1.051 247 I HN 0.749 nan 8.210 nan 0.000 0.413 248 Q N -0.294 119.519 119.800 0.022 0.000 2.167 248 Q HA -0.170 4.180 4.340 0.016 0.000 0.202 248 Q C 1.826 177.824 176.000 -0.003 0.000 0.970 248 Q CA 2.069 57.851 55.803 -0.035 0.000 0.855 248 Q CB -1.095 27.637 28.738 -0.010 0.000 0.911 248 Q HN 0.414 nan 8.270 nan 0.000 0.438 249 T N 1.452 116.048 114.554 0.069 0.000 2.777 249 T HA -0.124 4.235 4.350 0.016 0.000 0.266 249 T C 1.818 176.553 174.700 0.058 0.000 1.040 249 T CA 1.671 63.800 62.100 0.049 0.000 1.141 249 T CB -0.155 68.743 68.868 0.050 0.000 0.868 249 T HN 0.322 nan 8.240 nan 0.000 0.444 250 R N 1.020 121.585 120.500 0.108 0.000 2.115 250 R HA 0.176 4.525 4.340 0.016 0.000 0.226 250 R C 2.251 178.685 176.300 0.224 0.000 1.100 250 R CA 1.218 57.437 56.100 0.198 0.000 0.980 250 R CB -0.565 29.923 30.300 0.313 0.000 0.875 250 R HN 0.361 nan 8.270 nan 0.000 0.445 251 M N -0.207 119.384 119.600 -0.016 0.000 2.149 251 M HA -0.102 4.388 4.480 0.016 0.000 0.261 251 M C 2.236 178.549 176.300 0.020 0.000 1.064 251 M CA 1.958 57.149 55.300 -0.181 0.000 1.102 251 M CB -0.315 32.015 32.600 -0.450 0.000 1.369 251 M HN 0.338 nan 8.290 nan 0.000 0.408 252 A N -0.209 122.606 122.820 -0.008 0.000 2.019 252 A HA -0.230 4.099 4.320 0.016 0.000 0.219 252 A C 2.001 179.580 177.584 -0.008 0.000 1.164 252 A CA 1.697 53.726 52.037 -0.015 0.000 0.644 252 A CB -0.844 18.133 19.000 -0.038 0.000 0.805 252 A HN 0.637 nan 8.150 nan 0.000 0.449 253 Q N -1.997 117.788 119.800 -0.026 0.000 2.437 253 Q HA -0.135 4.215 4.340 0.016 0.000 0.210 253 Q C 0.176 176.010 176.000 -0.277 0.000 0.972 253 Q CA 1.238 56.943 55.803 -0.164 0.000 0.903 253 Q CB -0.135 28.482 28.738 -0.202 0.000 0.967 253 Q HN 0.755 nan 8.270 nan 0.000 0.486 254 Y N -1.674 118.701 120.300 0.125 0.000 2.682 254 Y HA 0.433 4.992 4.550 0.015 0.000 0.251 254 Y C 1.487 177.477 175.900 0.150 0.000 1.172 254 Y CA -0.087 58.131 58.100 0.197 0.000 1.186 254 Y CB 0.147 38.806 38.460 0.331 0.000 1.216 254 Y HN 0.185 nan 8.280 nan 0.000 0.540 255 A N 0.034 122.970 122.820 0.192 0.000 1.896 255 A HA -0.233 4.097 4.320 0.016 0.000 0.220 255 A C 2.212 179.915 177.584 0.198 0.000 1.206 255 A CA 2.752 54.869 52.037 0.133 0.000 0.647 255 A CB -1.013 18.007 19.000 0.032 0.000 0.828 255 A HN 0.235 nan 8.150 nan 0.000 0.455 256 V N -0.409 119.617 119.914 0.187 0.000 2.295 256 V HA -0.265 3.865 4.120 0.016 0.000 0.246 256 V C 2.522 178.777 176.094 0.269 0.000 1.049 256 V CA 2.413 64.838 62.300 0.209 0.000 1.024 256 V CB -0.775 31.139 31.823 0.152 0.000 0.648 256 V HN 0.784 nan 8.190 nan 0.000 0.447 257 E N 0.113 120.486 120.200 0.288 0.000 2.051 257 E HA -0.208 4.152 4.350 0.016 0.000 0.192 257 E C 2.212 179.007 176.600 0.325 0.000 0.991 257 E CA 1.459 58.051 56.400 0.319 0.000 0.799 257 E CB -0.168 29.796 29.700 0.440 0.000 0.748 257 E HN 0.545 nan 8.360 nan 0.000 0.449 258 L N 0.204 121.621 121.223 0.324 0.000 2.046 258 L HA -0.167 4.183 4.340 0.016 0.000 0.208 258 L C 2.532 179.543 176.870 0.235 0.000 1.077 258 L CA 1.160 56.138 54.840 0.229 0.000 0.747 258 L CB -0.663 41.452 42.059 0.094 0.000 0.896 258 L HN 0.481 nan 8.230 nan 0.000 0.432 259 W N 1.419 122.776 121.300 0.096 0.000 2.342 259 W HA -0.254 4.415 4.660 0.017 0.000 0.297 259 W C 2.249 178.839 176.519 0.118 0.000 1.213 259 W CA 1.815 59.213 57.345 0.088 0.000 1.251 259 W CB 0.123 29.609 29.460 0.042 0.000 1.136 259 W HN 0.202 nan 8.180 nan 0.000 0.526 260 E N 0.286 120.529 120.200 0.072 0.000 2.072 260 E HA -0.207 4.153 4.350 0.016 0.000 0.191 260 E C 2.339 178.917 176.600 -0.037 0.000 0.985 260 E CA 1.830 58.221 56.400 -0.014 0.000 0.801 260 E CB -0.872 28.887 29.700 0.099 0.000 0.750 260 E HN 0.229 nan 8.360 nan 0.000 0.452 261 M N -0.394 119.240 119.600 0.057 0.000 2.108 261 M HA -0.149 4.341 4.480 0.016 0.000 0.261 261 M C 1.920 178.227 176.300 0.013 0.000 1.066 261 M CA 1.132 56.477 55.300 0.076 0.000 1.107 261 M CB -0.192 32.514 32.600 0.177 0.000 1.356 261 M HN 0.139 nan 8.290 nan 0.000 0.406 262 L N -0.333 120.867 121.223 -0.038 0.000 2.353 262 L HA -0.206 4.144 4.340 0.016 0.000 0.220 262 L C 1.759 178.570 176.870 -0.099 0.000 1.133 262 L CA 1.072 55.879 54.840 -0.054 0.000 0.798 262 L CB -0.538 41.491 42.059 -0.050 0.000 0.922 262 L HN 0.292 nan 8.230 nan 0.000 0.445 263 K N -0.198 120.090 120.400 -0.187 0.000 2.444 263 K HA 0.066 4.396 4.320 0.016 0.000 0.193 263 K C 0.147 176.717 176.600 -0.051 0.000 1.024 263 K CA 0.254 56.459 56.287 -0.136 0.000 1.077 263 K CB 0.257 32.623 32.500 -0.222 0.000 0.833 263 K HN 0.240 nan 8.250 nan 0.000 0.517 264 K N 0.799 121.175 120.400 -0.040 0.000 2.130 264 K HA 0.040 4.369 4.320 0.016 0.000 0.268 264 K C -0.018 176.556 176.600 -0.044 0.000 0.983 264 K CA -0.226 56.048 56.287 -0.022 0.000 0.893 264 K CB 1.644 34.145 32.500 0.002 0.000 1.066 264 K HN -0.107 nan 8.250 nan 0.000 0.450 265 D N 1.616 121.995 120.400 -0.035 0.000 2.263 265 D HA -0.168 4.482 4.640 0.016 0.000 0.208 265 D C 0.986 177.225 176.300 -0.102 0.000 0.971 265 D CA 1.202 55.164 54.000 -0.063 0.000 0.867 265 D CB 0.216 41.006 40.800 -0.018 0.000 0.929 265 D HN 0.561 nan 8.370 nan 0.000 0.492 266 N N -0.593 118.096 118.700 -0.019 0.000 2.276 266 N HA -0.012 4.738 4.740 0.016 0.000 0.212 266 N C -0.732 174.847 175.510 0.114 0.000 1.127 266 N CA -0.016 53.096 53.050 0.103 0.000 0.834 266 N CB 0.028 38.606 38.487 0.152 0.000 1.014 266 N HN -0.112 nan 8.380 nan 0.000 0.491 267 T N 1.177 115.674 114.554 -0.096 0.000 2.795 267 T HA 0.346 4.705 4.350 0.016 0.000 0.282 267 T C -1.198 173.350 174.700 -0.253 0.000 0.980 267 T CA -0.124 61.975 62.100 -0.002 0.000 1.012 267 T CB 0.518 69.403 68.868 0.028 0.000 0.936 267 T HN 0.054 nan 8.240 nan 0.000 0.457 268 Y N 1.438 121.827 120.300 0.148 0.000 2.350 268 Y HA 0.548 5.108 4.550 0.016 0.000 0.338 268 Y C -0.127 175.813 175.900 0.067 0.000 0.961 268 Y CA -1.038 57.126 58.100 0.108 0.000 1.100 268 Y CB 1.377 39.972 38.460 0.224 0.000 1.179 268 Y HN 0.294 nan 8.280 nan 0.000 0.454 269 V N 4.309 124.212 119.914 -0.018 0.000 2.483 269 V HA 0.409 4.539 4.120 0.016 0.000 0.295 269 V C -1.076 174.741 176.094 -0.462 0.000 1.035 269 V CA -1.082 61.109 62.300 -0.183 0.000 0.896 269 V CB 1.214 32.796 31.823 -0.402 0.000 0.986 269 V HN 0.586 nan 8.190 nan 0.000 0.447 270 Y N 4.023 124.222 120.300 -0.169 0.000 2.425 270 Y HA 0.703 5.262 4.550 0.016 0.000 0.344 270 Y C 0.030 175.874 175.900 -0.093 0.000 0.969 270 Y CA -0.614 57.450 58.100 -0.060 0.000 1.052 270 Y CB 2.096 40.661 38.460 0.176 0.000 1.215 270 Y HN 0.531 nan 8.280 nan 0.000 0.451 271 M N 4.319 123.964 119.600 0.074 0.000 2.327 271 M HA 0.682 5.172 4.480 0.016 0.000 0.298 271 M C -2.069 174.323 176.300 0.152 0.000 1.065 271 M CA -0.342 54.996 55.300 0.063 0.000 0.916 271 M CB 1.602 34.109 32.600 -0.156 0.000 1.630 271 M HN 0.867 nan 8.290 nan 0.000 0.442 272 C N 3.968 123.387 119.300 0.199 0.000 2.782 272 C HA 0.996 5.465 4.460 0.016 0.000 0.328 272 C C 0.118 175.083 174.990 -0.040 0.000 1.145 272 C CA 1.057 60.102 59.018 0.046 0.000 1.358 272 C CB 1.079 28.753 27.740 -0.110 0.000 1.841 272 C HN 1.200 nan 8.230 nan 0.000 0.477 273 G N 3.819 112.453 108.800 -0.276 0.000 2.240 273 G HA2 0.212 4.182 3.960 0.016 0.000 0.199 273 G HA3 0.212 4.182 3.960 0.016 0.000 0.199 273 G C -1.722 172.730 174.900 -0.747 0.000 1.342 273 G CA -0.609 44.213 45.100 -0.464 0.000 1.145 273 G HN 0.866 nan 8.290 nan 0.000 0.477 274 L N 1.660 122.632 121.223 -0.418 0.000 2.513 274 L HA 0.295 4.645 4.340 0.016 0.000 0.272 274 L C 2.093 178.824 176.870 -0.231 0.000 1.187 274 L CA 0.680 55.335 54.840 -0.310 0.000 0.895 274 L CB 0.451 42.403 42.059 -0.178 0.000 1.147 274 L HN 0.716 nan 8.230 nan 0.000 0.483 275 K N 2.699 122.983 120.400 -0.193 0.000 2.144 275 K HA -0.235 4.094 4.320 0.016 0.000 0.209 275 K C 1.836 178.391 176.600 -0.074 0.000 1.047 275 K CA 1.637 57.862 56.287 -0.102 0.000 0.927 275 K CB -0.236 32.228 32.500 -0.060 0.000 0.716 275 K HN 0.989 nan 8.250 nan 0.000 0.454 276 G N 1.652 110.399 108.800 -0.089 0.000 2.432 276 G HA2 -0.280 3.689 3.960 0.016 0.000 0.219 276 G HA3 -0.280 3.689 3.960 0.016 0.000 0.219 276 G C 1.434 176.282 174.900 -0.087 0.000 1.135 276 G CA 1.117 46.169 45.100 -0.080 0.000 0.767 276 G HN 0.450 nan 8.290 nan 0.000 0.550 277 M N -0.416 119.118 119.600 -0.110 0.000 2.279 277 M HA 0.124 4.614 4.480 0.016 0.000 0.264 277 M C 2.097 178.379 176.300 -0.029 0.000 1.062 277 M CA 2.003 57.245 55.300 -0.097 0.000 1.099 277 M CB -0.441 32.099 32.600 -0.101 0.000 1.394 277 M HN 0.220 nan 8.290 nan 0.000 0.426 278 E N 1.749 121.948 120.200 -0.001 0.000 2.070 278 E HA -0.275 4.084 4.350 0.016 0.000 0.197 278 E C 2.094 178.748 176.600 0.091 0.000 1.004 278 E CA 2.108 58.552 56.400 0.073 0.000 0.805 278 E CB -0.059 29.691 29.700 0.084 0.000 0.744 278 E HN 0.699 nan 8.360 nan 0.000 0.451 279 K N -0.246 120.185 120.400 0.052 0.000 2.057 279 K HA -0.119 4.211 4.320 0.016 0.000 0.207 279 K C 2.088 178.711 176.600 0.038 0.000 1.049 279 K CA 1.728 58.045 56.287 0.051 0.000 0.931 279 K CB -0.490 32.030 32.500 0.033 0.000 0.714 279 K HN 0.163 nan 8.250 nan 0.000 0.440 280 G N 1.103 109.913 108.800 0.016 0.000 2.422 280 G HA2 -0.211 3.759 3.960 0.016 0.000 0.218 280 G HA3 -0.211 3.759 3.960 0.016 0.000 0.218 280 G C 1.505 176.404 174.900 -0.002 0.000 1.146 280 G CA 1.114 46.221 45.100 0.011 0.000 0.769 280 G HN 0.318 nan 8.290 nan 0.000 0.547 281 I N 0.644 121.220 120.570 0.010 0.000 2.252 281 I HA -0.089 4.091 4.170 0.016 0.000 0.245 281 I C 2.275 178.371 176.117 -0.034 0.000 1.102 281 I CA 1.008 62.307 61.300 -0.002 0.000 1.385 281 I CB -0.099 37.938 38.000 0.062 0.000 1.064 281 I HN 0.002 nan 8.210 nan 0.000 0.414 282 D N 0.811 121.242 120.400 0.051 0.000 2.144 282 D HA -0.176 4.474 4.640 0.016 0.000 0.199 282 D C 1.744 177.995 176.300 -0.081 0.000 0.984 282 D CA 1.175 55.204 54.000 0.049 0.000 0.834 282 D CB -0.293 40.642 40.800 0.224 0.000 0.955 282 D HN 0.262 nan 8.370 nan 0.000 0.465 283 D N 0.277 120.654 120.400 -0.038 0.000 2.116 283 D HA -0.136 4.514 4.640 0.016 0.000 0.193 283 D C 2.143 178.376 176.300 -0.111 0.000 0.998 283 D CA 0.553 54.522 54.000 -0.052 0.000 0.836 283 D CB -0.190 40.599 40.800 -0.017 0.000 0.951 283 D HN 0.267 nan 8.370 nan 0.000 0.449 284 I N 0.307 120.796 120.570 -0.136 0.000 2.394 284 I HA -0.148 4.031 4.170 0.016 0.000 0.251 284 I C 2.070 178.006 176.117 -0.302 0.000 1.136 284 I CA 0.779 61.972 61.300 -0.178 0.000 1.425 284 I CB -0.478 37.427 38.000 -0.158 0.000 1.079 284 I HN 0.058 nan 8.210 nan 0.000 0.425 285 M N 0.205 119.523 119.600 -0.469 0.000 2.236 285 M HA -0.051 4.438 4.480 0.016 0.000 0.266 285 M C 2.562 178.471 176.300 -0.651 0.000 1.070 285 M CA 0.990 55.806 55.300 -0.808 0.000 1.137 285 M CB -1.138 30.415 32.600 -1.745 0.000 1.378 285 M HN 0.032 nan 8.290 nan 0.000 0.426 286 V N 0.209 119.867 119.914 -0.426 0.000 2.282 286 V HA -0.292 3.838 4.120 0.016 0.000 0.249 286 V C 2.522 178.522 176.094 -0.156 0.000 1.057 286 V CA 2.156 64.383 62.300 -0.121 0.000 1.032 286 V CB -0.925 30.886 31.823 -0.020 0.000 0.645 286 V HN 0.441 nan 8.190 nan 0.000 0.447 287 S N -0.720 114.861 115.700 -0.198 0.000 2.406 287 S HA -0.011 4.469 4.470 0.016 0.000 0.228 287 S C 1.843 176.272 174.600 -0.285 0.000 1.020 287 S CA 1.114 59.199 58.200 -0.192 0.000 0.965 287 S CB -0.223 62.888 63.200 -0.148 0.000 0.798 287 S HN 0.430 nan 8.310 nan 0.000 0.488 288 L N 0.943 121.928 121.223 -0.396 0.000 2.056 288 L HA -0.085 4.264 4.340 0.016 0.000 0.207 288 L C 2.663 179.011 176.870 -0.870 0.000 1.078 288 L CA 1.312 55.804 54.840 -0.581 0.000 0.749 288 L CB -0.491 41.207 42.059 -0.601 0.000 0.901 288 L HN 0.309 nan 8.230 nan 0.000 0.433 289 A N -0.465 121.856 122.820 -0.832 0.000 1.929 289 A HA -0.098 4.232 4.320 0.016 0.000 0.216 289 A C 2.468 179.845 177.584 -0.345 0.000 1.176 289 A CA 1.387 52.966 52.037 -0.764 0.000 0.628 289 A CB -0.731 18.142 19.000 -0.211 0.000 0.816 289 A HN 0.386 nan 8.150 nan 0.000 0.444 290 A N -0.020 122.662 122.820 -0.230 0.000 1.978 290 A HA 0.137 4.467 4.320 0.016 0.000 0.220 290 A C 2.369 179.867 177.584 -0.142 0.000 1.170 290 A CA 1.891 53.852 52.037 -0.128 0.000 0.636 290 A CB -0.837 18.105 19.000 -0.098 0.000 0.810 290 A HN 1.071 nan 8.150 nan 0.000 0.448 291 A N -0.412 122.282 122.820 -0.210 0.000 2.121 291 A HA -0.079 4.250 4.320 0.016 0.000 0.218 291 A C 1.612 179.114 177.584 -0.137 0.000 1.154 291 A CA 1.320 53.255 52.037 -0.170 0.000 0.679 291 A CB -0.227 18.655 19.000 -0.196 0.000 0.795 291 A HN 0.573 nan 8.150 nan 0.000 0.458 292 E N -1.236 118.870 120.200 -0.155 0.000 2.465 292 E HA 0.268 4.627 4.350 0.016 0.000 0.195 292 E C 0.821 177.409 176.600 -0.020 0.000 1.028 292 E CA 0.346 56.717 56.400 -0.048 0.000 0.899 292 E CB 0.077 29.811 29.700 0.056 0.000 1.032 292 E HN 0.700 nan 8.360 nan 0.000 0.468 293 G N 2.139 110.911 108.800 -0.047 0.000 2.160 293 G HA2 -0.276 3.693 3.960 0.016 0.000 0.244 293 G HA3 -0.276 3.693 3.960 0.016 0.000 0.244 293 G C 0.135 175.030 174.900 -0.008 0.000 1.022 293 G CA 0.100 45.186 45.100 -0.023 0.000 0.741 293 G HN 0.269 nan 8.290 nan 0.000 0.508 294 I N 0.239 120.804 120.570 -0.008 0.000 2.493 294 I HA 0.310 4.489 4.170 0.016 0.000 0.298 294 I C -0.408 175.740 176.117 0.052 0.000 0.998 294 I CA -0.926 60.388 61.300 0.023 0.000 1.137 294 I CB 1.728 39.758 38.000 0.049 0.000 1.310 294 I HN 0.068 nan 8.210 nan 0.000 0.445 295 D N 5.781 126.220 120.400 0.065 0.000 2.339 295 D HA -0.036 4.614 4.640 0.016 0.000 0.241 295 D C 0.770 177.164 176.300 0.157 0.000 1.183 295 D CA -0.173 53.876 54.000 0.082 0.000 0.859 295 D CB 0.711 41.532 40.800 0.035 0.000 1.067 295 D HN 0.570 nan 8.370 nan 0.000 0.484 296 W N 5.002 126.317 121.300 0.025 0.000 2.342 296 W HA -0.213 4.456 4.660 0.014 0.000 0.297 296 W C 1.049 177.577 176.519 0.014 0.000 1.213 296 W CA 0.634 58.015 57.345 0.061 0.000 1.251 296 W CB 0.061 29.522 29.460 0.001 0.000 1.136 296 W HN 0.455 nan 8.180 nan 0.000 0.526 297 I N 0.896 121.358 120.570 -0.180 0.000 2.226 297 I HA -0.302 3.878 4.170 0.016 0.000 0.245 297 I C 2.465 178.395 176.117 -0.311 0.000 1.100 297 I CA 1.397 62.509 61.300 -0.314 0.000 1.374 297 I CB -0.398 37.532 38.000 -0.118 0.000 1.057 297 I HN -0.133 nan 8.210 nan 0.000 0.413 298 E N -0.171 119.931 120.200 -0.162 0.000 2.112 298 E HA -0.202 4.158 4.350 0.016 0.000 0.190 298 E C 1.955 178.476 176.600 -0.131 0.000 0.979 298 E CA 1.018 57.345 56.400 -0.121 0.000 0.814 298 E CB -0.454 29.224 29.700 -0.037 0.000 0.762 298 E HN 0.453 nan 8.360 nan 0.000 0.460 299 Y N 2.306 122.439 120.300 -0.278 0.000 2.114 299 Y HA -0.182 4.377 4.550 0.015 0.000 0.284 299 Y C 2.286 177.864 175.900 -0.537 0.000 1.143 299 Y CA 1.578 59.514 58.100 -0.273 0.000 1.135 299 Y CB -0.165 38.256 38.460 -0.064 0.000 0.980 299 Y HN -0.111 nan 8.280 nan 0.000 0.499 300 K N 0.220 119.973 120.400 -1.078 0.000 2.063 300 K HA -0.264 4.066 4.320 0.016 0.000 0.208 300 K C 2.451 178.590 176.600 -0.768 0.000 1.048 300 K CA 1.663 57.120 56.287 -1.384 0.000 0.928 300 K CB -0.275 31.130 32.500 -1.826 0.000 0.713 300 K HN 0.293 nan 8.250 nan 0.000 0.442 301 R N 0.768 120.947 120.500 -0.536 0.000 2.096 301 R HA -0.162 4.188 4.340 0.016 0.000 0.235 301 R C 2.184 178.331 176.300 -0.255 0.000 1.127 301 R CA 1.658 57.567 56.100 -0.317 0.000 0.968 301 R CB 0.013 30.178 30.300 -0.225 0.000 0.861 301 R HN 0.326 nan 8.270 nan 0.000 0.440 302 Q N 0.061 119.698 119.800 -0.272 0.000 2.079 302 Q HA -0.109 4.240 4.340 0.016 0.000 0.200 302 Q C 2.244 178.098 176.000 -0.244 0.000 0.974 302 Q CA 1.342 57.024 55.803 -0.203 0.000 0.840 302 Q CB -0.013 28.641 28.738 -0.140 0.000 0.898 302 Q HN 0.361 nan 8.270 nan 0.000 0.430 303 L N 0.656 121.639 121.223 -0.399 0.000 2.046 303 L HA -0.219 4.131 4.340 0.016 0.000 0.208 303 L C 2.333 179.127 176.870 -0.127 0.000 1.077 303 L CA 1.286 55.942 54.840 -0.305 0.000 0.747 303 L CB -0.424 41.405 42.059 -0.384 0.000 0.896 303 L HN 0.176 nan 8.230 nan 0.000 0.432 304 K N 0.208 120.531 120.400 -0.128 0.000 2.032 304 K HA -0.258 4.072 4.320 0.016 0.000 0.209 304 K C 2.204 178.791 176.600 -0.022 0.000 1.048 304 K CA 1.550 57.827 56.287 -0.016 0.000 0.927 304 K CB -0.166 32.313 32.500 -0.035 0.000 0.712 304 K HN 0.176 nan 8.250 nan 0.000 0.441 305 K N 0.528 120.892 120.400 -0.060 0.000 2.097 305 K HA -0.105 4.225 4.320 0.016 0.000 0.206 305 K C 1.686 178.272 176.600 -0.024 0.000 1.049 305 K CA 1.269 57.532 56.287 -0.040 0.000 0.933 305 K CB -0.016 32.451 32.500 -0.056 0.000 0.717 305 K HN 0.128 nan 8.250 nan 0.000 0.442 306 A N 0.669 123.465 122.820 -0.041 0.000 2.238 306 A HA 0.018 4.347 4.320 0.016 0.000 0.208 306 A C -0.065 177.527 177.584 0.013 0.000 1.177 306 A CA 0.553 52.575 52.037 -0.025 0.000 0.804 306 A CB -0.179 18.779 19.000 -0.070 0.000 0.823 306 A HN 0.524 nan 8.150 nan 0.000 0.482 307 E N -1.768 118.450 120.200 0.030 0.000 2.957 307 E HA -0.254 4.105 4.350 0.016 0.000 0.287 307 E C 0.436 177.092 176.600 0.094 0.000 0.976 307 E CA 0.938 57.388 56.400 0.082 0.000 0.907 307 E CB -1.586 28.202 29.700 0.146 0.000 1.456 307 E HN 0.873 nan 8.360 nan 0.000 0.421 308 Q N -0.612 119.186 119.800 -0.003 0.000 2.282 308 Q HA 0.072 4.422 4.340 0.016 0.000 0.206 308 Q C 0.220 176.236 176.000 0.028 0.000 0.878 308 Q CA 0.155 55.913 55.803 -0.075 0.000 0.944 308 Q CB 0.689 29.283 28.738 -0.241 0.000 1.100 308 Q HN 0.337 nan 8.270 nan 0.000 0.509 309 W N 1.940 123.144 121.300 -0.160 0.000 2.543 309 W HA 0.384 5.052 4.660 0.013 0.000 0.318 309 W C -1.819 174.619 176.519 -0.135 0.000 1.002 309 W CA -0.483 56.779 57.345 -0.138 0.000 1.302 309 W CB 0.897 30.284 29.460 -0.123 0.000 1.299 309 W HN -0.070 nan 8.180 nan 0.000 0.424 310 N N 4.627 123.074 118.700 -0.422 0.000 2.314 310 N HA 0.516 5.265 4.740 0.016 0.000 0.294 310 N C -1.290 174.106 175.510 -0.190 0.000 1.029 310 N CA -0.422 52.471 53.050 -0.262 0.000 0.845 310 N CB 2.939 41.168 38.487 -0.430 0.000 1.321 310 N HN 0.051 nan 8.380 nan 0.000 0.481 311 V N 0.925 120.820 119.914 -0.032 0.000 2.709 311 V HA 0.423 4.553 4.120 0.016 0.000 0.308 311 V C -0.182 175.948 176.094 0.059 0.000 1.062 311 V CA -0.711 61.593 62.300 0.007 0.000 0.901 311 V CB 2.433 34.284 31.823 0.047 0.000 1.003 311 V HN 0.700 nan 8.190 nan 0.000 0.425 312 E N 3.364 123.602 120.200 0.062 0.000 2.768 312 E HA 0.496 4.856 4.350 0.016 0.000 0.290 312 E C -1.376 175.270 176.600 0.076 0.000 1.100 312 E CA -0.288 56.166 56.400 0.089 0.000 0.768 312 E CB 1.791 31.550 29.700 0.099 0.000 1.501 312 E HN 0.683 nan 8.360 nan 0.000 0.384 313 V N 1.010 120.944 119.914 0.034 0.000 2.881 313 V HA 0.836 4.966 4.120 0.016 0.000 0.316 313 V C -0.800 175.271 176.094 -0.038 0.000 1.070 313 V CA -0.471 61.752 62.300 -0.129 0.000 0.976 313 V CB 0.893 32.639 31.823 -0.127 0.000 1.038 313 V HN 0.525 nan 8.190 nan 0.000 0.446 314 Y N 0.000 120.288 120.300 -0.020 0.000 2.660 314 Y HA 0.000 4.560 4.550 0.017 0.000 0.201 314 Y CA 0.000 58.080 58.100 -0.033 0.000 1.940 314 Y CB 0.000 38.426 38.460 -0.057 0.000 1.050 314 Y HN 0.000 nan 8.280 nan 0.000 0.758