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 2wbj_1_E DATA FIRST_RESID 4 DATA SEQUENCE EHVIIQAEFY LNPDQSGEFM FDFDGDEIFH VDMAKKETVW RLEEFGRFAS DATA SEQUENCE FEAQGALANI AVDKANLEIM TKRSNYTPIT NVPPEVTVLT NSPVELREPN DATA SEQUENCE VLIcFIDKFT PPVVNVTWLR NGKPVTTGVS ETVFLPREDH LFRKFHYLPF DATA SEQUENCE LPSTEDVYDc RVEHWGLDEP LLKHWEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.201 176.600 -0.665 0.000 1.382 4 E CA 0.000 56.158 56.400 -0.403 0.000 0.976 4 E CB 0.000 29.592 29.700 -0.181 0.000 0.812 5 H N 0.023 119.053 119.070 -0.067 0.000 2.980 5 H HA 0.636 5.198 4.556 0.010 0.000 0.367 5 H C -1.146 174.080 175.328 -0.170 0.000 1.206 5 H CA -0.881 55.063 56.048 -0.174 0.000 1.126 5 H CB 2.221 31.917 29.762 -0.109 0.000 1.838 5 H HN 0.386 nan 8.280 nan 0.000 0.552 6 V N 3.116 122.931 119.914 -0.165 0.000 2.569 6 V HA 0.356 4.484 4.120 0.013 0.000 0.301 6 V C -0.007 176.020 176.094 -0.111 0.000 1.044 6 V CA -0.611 61.624 62.300 -0.109 0.000 0.874 6 V CB 1.798 33.557 31.823 -0.107 0.000 1.002 6 V HN 0.481 nan 8.190 nan 0.000 0.424 7 I N 5.605 126.198 120.570 0.039 0.000 2.354 7 I HA 0.563 4.741 4.170 0.013 0.000 0.292 7 I C -0.627 175.492 176.117 0.004 0.000 0.989 7 I CA -0.386 60.985 61.300 0.118 0.000 1.188 7 I CB 1.630 39.796 38.000 0.276 0.000 1.342 7 I HN 0.430 nan 8.210 nan 0.000 0.457 8 I N 5.567 126.087 120.570 -0.084 0.000 2.418 8 I HA 0.243 4.421 4.170 0.013 0.000 0.287 8 I C -0.156 175.648 176.117 -0.522 0.000 1.008 8 I CA -0.602 60.563 61.300 -0.224 0.000 1.104 8 I CB 1.830 39.730 38.000 -0.167 0.000 1.264 8 I HN 0.616 nan 8.210 nan 0.000 0.438 9 Q N 5.877 125.211 119.800 -0.776 0.000 2.344 9 Q HA 0.535 4.883 4.340 0.013 0.000 0.253 9 Q C -0.854 174.743 176.000 -0.673 0.000 1.050 9 Q CA -0.430 54.660 55.803 -1.189 0.000 0.912 9 Q CB 0.956 29.006 28.738 -1.147 0.000 1.258 9 Q HN 0.789 nan 8.270 nan 0.000 0.443 10 A N 5.291 127.736 122.820 -0.624 0.000 2.303 10 A HA 0.548 4.876 4.320 0.013 0.000 0.320 10 A C -0.989 176.421 177.584 -0.291 0.000 1.192 10 A CA -0.665 51.177 52.037 -0.325 0.000 0.821 10 A CB 0.802 19.692 19.000 -0.183 0.000 1.188 10 A HN 0.867 nan 8.150 nan 0.000 0.492 11 E N 1.204 121.335 120.200 -0.115 0.000 2.393 11 E HA 0.796 5.154 4.350 0.013 0.000 0.273 11 E C -1.265 175.448 176.600 0.187 0.000 0.918 11 E CA -0.722 55.670 56.400 -0.014 0.000 0.773 11 E CB 2.064 31.783 29.700 0.032 0.000 1.275 11 E HN 0.732 nan 8.360 nan 0.000 0.451 12 F N -0.849 119.194 119.950 0.155 0.000 2.626 12 F HA 0.707 5.242 4.527 0.013 0.000 0.311 12 F C -1.957 173.978 175.800 0.224 0.000 1.088 12 F CA -1.276 56.826 58.000 0.171 0.000 0.949 12 F CB 1.371 40.478 39.000 0.179 0.000 1.322 12 F HN 0.514 nan 8.300 nan 0.000 0.461 13 Y N 2.169 122.671 120.300 0.337 0.000 2.462 13 Y HA 0.759 5.316 4.550 0.013 0.000 0.346 13 Y C -1.855 174.220 175.900 0.292 0.000 0.976 13 Y CA -1.353 56.903 58.100 0.260 0.000 1.044 13 Y CB 2.150 40.687 38.460 0.128 0.000 1.230 13 Y HN 0.921 nan 8.280 nan 0.000 0.455 14 L N 5.965 127.082 121.223 -0.176 0.000 2.409 14 L HA 0.593 4.941 4.340 0.013 0.000 0.272 14 L C -1.697 175.086 176.870 -0.145 0.000 0.980 14 L CA -0.298 54.500 54.840 -0.070 0.000 0.826 14 L CB 1.377 43.407 42.059 -0.048 0.000 1.268 14 L HN 0.642 nan 8.230 nan 0.000 0.407 15 N N 4.385 123.092 118.700 0.010 0.000 2.384 15 N HA 0.611 5.359 4.740 0.013 0.000 0.301 15 N C -2.173 173.349 175.510 0.020 0.000 1.133 15 N CA -1.327 51.747 53.050 0.040 0.000 0.853 15 N CB 1.872 40.428 38.487 0.114 0.000 1.241 15 N HN 0.451 nan 8.380 nan 0.000 0.502 16 P HA 0.267 nan 4.420 nan 0.000 0.258 16 P C -0.448 176.867 177.300 0.025 0.000 1.416 16 P CA 0.106 63.225 63.100 0.031 0.000 0.927 16 P CB 0.317 32.028 31.700 0.017 0.000 1.444 17 D N 0.312 120.720 120.400 0.013 0.000 2.264 17 D HA -0.111 4.537 4.640 0.013 0.000 0.208 17 D C 0.454 176.744 176.300 -0.016 0.000 0.966 17 D CA 0.549 54.562 54.000 0.021 0.000 0.864 17 D CB -0.454 40.375 40.800 0.047 0.000 0.933 17 D HN 0.172 nan 8.370 nan 0.000 0.499 18 Q N -0.191 119.562 119.800 -0.079 0.000 2.447 18 Q HA -0.159 4.189 4.340 0.013 0.000 0.348 18 Q C -1.037 174.841 176.000 -0.203 0.000 1.421 18 Q CA 0.425 56.157 55.803 -0.119 0.000 0.978 18 Q CB -1.748 27.062 28.738 0.120 0.000 1.191 18 Q HN 0.340 nan 8.270 nan 0.000 0.371 19 S N -1.057 114.388 115.700 -0.425 0.000 2.647 19 S HA 0.806 5.284 4.470 0.013 0.000 0.300 19 S C 0.105 174.501 174.600 -0.339 0.000 1.129 19 S CA -0.351 57.717 58.200 -0.221 0.000 1.029 19 S CB 2.283 65.468 63.200 -0.024 0.000 1.007 19 S HN 0.430 nan 8.310 nan 0.000 0.484 20 G N 1.099 109.803 108.800 -0.159 0.000 2.473 20 G HA2 0.706 4.674 3.960 0.013 0.000 0.321 20 G HA3 0.706 4.674 3.960 0.013 0.000 0.321 20 G C -1.157 173.540 174.900 -0.339 0.000 1.200 20 G CA -0.708 44.303 45.100 -0.147 0.000 0.963 20 G HN 0.670 nan 8.290 nan 0.000 0.483 21 E N -0.924 118.851 120.200 -0.708 0.000 2.392 21 E HA 0.634 4.992 4.350 0.013 0.000 0.269 21 E C -1.978 174.559 176.600 -0.104 0.000 0.924 21 E CA -0.774 55.384 56.400 -0.404 0.000 0.784 21 E CB 2.988 32.366 29.700 -0.537 0.000 1.292 21 E HN 0.341 nan 8.360 nan 0.000 0.447 22 F N 2.639 122.525 119.950 -0.107 0.000 2.630 22 F HA 0.431 4.966 4.527 0.012 0.000 0.325 22 F C -1.806 173.952 175.800 -0.070 0.000 1.184 22 F CA -0.634 57.332 58.000 -0.056 0.000 1.011 22 F CB 1.012 40.025 39.000 0.021 0.000 1.268 22 F HN 0.450 nan 8.300 nan 0.000 0.480 23 M N 4.559 123.852 119.600 -0.512 0.000 2.520 23 M HA 0.628 5.115 4.480 0.013 0.000 0.280 23 M C -2.370 173.519 176.300 -0.684 0.000 1.232 23 M CA -0.565 54.455 55.300 -0.466 0.000 0.892 23 M CB 1.699 34.199 32.600 -0.166 0.000 1.728 23 M HN 0.290 nan 8.290 nan 0.000 0.475 24 F N 1.342 120.749 119.950 -0.906 0.000 2.420 24 F HA 0.632 5.165 4.527 0.010 0.000 0.342 24 F C -0.118 175.514 175.800 -0.280 0.000 1.113 24 F CA -0.018 57.635 58.000 -0.578 0.000 1.059 24 F CB 1.204 39.847 39.000 -0.595 0.000 1.128 24 F HN 0.707 nan 8.300 nan 0.000 0.475 25 D N 3.644 124.021 120.400 -0.038 0.000 2.505 25 D HA 0.215 4.863 4.640 0.013 0.000 0.249 25 D C -1.746 174.646 176.300 0.153 0.000 1.082 25 D CA -0.316 53.712 54.000 0.047 0.000 0.839 25 D CB 1.614 42.402 40.800 -0.021 0.000 1.317 25 D HN 0.352 nan 8.370 nan 0.000 0.497 26 F N 3.343 123.312 119.950 0.031 0.000 2.445 26 F HA 0.218 4.751 4.527 0.009 0.000 0.348 26 F C -0.054 175.769 175.800 0.039 0.000 1.125 26 F CA -0.624 57.395 58.000 0.032 0.000 0.983 26 F CB 0.731 39.736 39.000 0.009 0.000 1.198 26 F HN 0.273 nan 8.300 nan 0.000 0.436 27 D N 4.509 124.648 120.400 -0.434 0.000 2.737 27 D HA -0.191 4.457 4.640 0.013 0.000 0.233 27 D C 1.143 177.400 176.300 -0.072 0.000 1.155 27 D CA 1.922 55.746 54.000 -0.294 0.000 0.667 27 D CB -1.141 39.432 40.800 -0.379 0.000 1.060 27 D HN 1.230 nan 8.370 nan 0.000 0.427 28 G N -0.902 107.887 108.800 -0.018 0.000 2.141 28 G HA2 -0.238 3.730 3.960 0.013 0.000 0.231 28 G HA3 -0.238 3.730 3.960 0.013 0.000 0.231 28 G C -0.351 174.601 174.900 0.088 0.000 0.984 28 G CA 0.140 45.263 45.100 0.037 0.000 0.660 28 G HN 0.442 nan 8.290 nan 0.000 0.525 29 D N 0.211 120.684 120.400 0.121 0.000 2.481 29 D HA 0.362 5.009 4.640 0.013 0.000 0.244 29 D C -0.137 176.270 176.300 0.179 0.000 1.057 29 D CA -0.498 53.594 54.000 0.153 0.000 0.848 29 D CB 1.602 42.510 40.800 0.180 0.000 1.388 29 D HN 0.333 nan 8.370 nan 0.000 0.475 30 E N 2.175 122.478 120.200 0.172 0.000 2.366 30 E HA 0.057 4.415 4.350 0.013 0.000 0.266 30 E C 0.794 177.544 176.600 0.250 0.000 1.015 30 E CA -0.150 56.354 56.400 0.173 0.000 0.906 30 E CB 0.701 30.511 29.700 0.182 0.000 0.979 30 E HN 0.418 nan 8.360 nan 0.000 0.443 31 I N 4.866 125.562 120.570 0.210 0.000 2.296 31 I HA 0.017 4.194 4.170 0.013 0.000 0.242 31 I C 0.754 177.156 176.117 0.476 0.000 1.087 31 I CA 0.607 62.096 61.300 0.316 0.000 1.393 31 I CB -0.151 38.003 38.000 0.257 0.000 1.093 31 I HN 0.435 nan 8.210 nan 0.000 0.421 32 F N 0.112 120.096 119.950 0.056 0.000 2.779 32 F HA 0.586 5.120 4.527 0.011 0.000 0.316 32 F C -0.790 174.997 175.800 -0.022 0.000 1.164 32 F CA -1.147 56.761 58.000 -0.154 0.000 0.924 32 F CB 1.041 39.544 39.000 -0.830 0.000 1.348 32 F HN 0.002 nan 8.300 nan 0.000 0.467 33 H N -0.141 118.953 119.070 0.040 0.000 3.008 33 H HA 0.717 5.281 4.556 0.013 0.000 0.354 33 H C -1.734 173.728 175.328 0.222 0.000 1.252 33 H CA -0.910 55.160 56.048 0.038 0.000 1.117 33 H CB 1.425 31.207 29.762 0.033 0.000 1.857 33 H HN 1.069 nan 8.280 nan 0.000 0.547 34 V N -0.192 119.934 119.914 0.354 0.000 2.435 34 V HA 0.308 4.435 4.120 0.013 0.000 0.290 34 V C -0.316 175.960 176.094 0.304 0.000 1.030 34 V CA -0.698 61.743 62.300 0.235 0.000 0.881 34 V CB 1.214 33.152 31.823 0.191 0.000 0.983 34 V HN 0.814 nan 8.190 nan 0.000 0.445 35 D N 4.339 124.878 120.400 0.233 0.000 2.339 35 D HA 0.329 4.977 4.640 0.013 0.000 0.241 35 D C 0.776 177.160 176.300 0.139 0.000 1.183 35 D CA -0.317 53.815 54.000 0.220 0.000 0.859 35 D CB 1.685 42.604 40.800 0.198 0.000 1.067 35 D HN 0.585 nan 8.370 nan 0.000 0.484 36 M N 3.507 123.184 119.600 0.127 0.000 2.117 36 M HA -0.047 4.441 4.480 0.013 0.000 0.262 36 M C 1.960 178.312 176.300 0.087 0.000 1.065 36 M CA 1.530 56.890 55.300 0.100 0.000 1.114 36 M CB -0.643 32.019 32.600 0.103 0.000 1.361 36 M HN 0.592 nan 8.290 nan 0.000 0.408 37 A N -0.228 122.646 122.820 0.090 0.000 1.851 37 A HA -0.211 4.116 4.320 0.013 0.000 0.216 37 A C 2.201 179.826 177.584 0.068 0.000 1.195 37 A CA 1.937 54.021 52.037 0.078 0.000 0.622 37 A CB -0.618 18.430 19.000 0.080 0.000 0.831 37 A HN 0.483 nan 8.150 nan 0.000 0.444 38 K N -0.910 119.533 120.400 0.073 0.000 2.432 38 K HA 0.032 4.360 4.320 0.013 0.000 0.196 38 K C -0.349 176.283 176.600 0.053 0.000 1.038 38 K CA 0.519 56.842 56.287 0.061 0.000 0.986 38 K CB 0.030 32.569 32.500 0.064 0.000 0.782 38 K HN 0.465 nan 8.250 nan 0.000 0.485 39 K N 1.648 122.083 120.400 0.058 0.000 3.150 39 K HA -0.219 4.108 4.320 0.013 0.000 0.267 39 K C -0.844 175.782 176.600 0.042 0.000 1.028 39 K CA 1.023 57.339 56.287 0.048 0.000 0.753 39 K CB -1.672 30.849 32.500 0.034 0.000 1.288 39 K HN 0.529 nan 8.250 nan 0.000 0.473 40 E N -1.010 119.220 120.200 0.049 0.000 2.367 40 E HA 0.417 4.775 4.350 0.013 0.000 0.273 40 E C -0.567 176.049 176.600 0.026 0.000 0.903 40 E CA -1.095 55.327 56.400 0.037 0.000 0.764 40 E CB 1.894 31.614 29.700 0.033 0.000 1.252 40 E HN 0.106 nan 8.360 nan 0.000 0.446 41 T N 0.116 114.672 114.554 0.004 0.000 2.806 41 T HA 0.433 4.791 4.350 0.013 0.000 0.290 41 T C -0.451 174.150 174.700 -0.165 0.000 0.966 41 T CA -0.532 61.524 62.100 -0.074 0.000 1.060 41 T CB 0.706 69.498 68.868 -0.127 0.000 0.927 41 T HN 0.316 nan 8.240 nan 0.000 0.485 42 V N 5.468 125.216 119.914 -0.278 0.000 2.378 42 V HA 0.396 4.524 4.120 0.013 0.000 0.288 42 V C -0.527 175.450 176.094 -0.196 0.000 1.016 42 V CA -1.267 60.890 62.300 -0.237 0.000 0.840 42 V CB 0.695 32.307 31.823 -0.352 0.000 0.994 42 V HN 0.949 nan 8.190 nan 0.000 0.431 43 W N 3.736 125.072 121.300 0.059 0.000 2.266 43 W HA 0.467 5.133 4.660 0.011 0.000 0.317 43 W C 1.494 178.094 176.519 0.136 0.000 1.310 43 W CA -0.395 57.059 57.345 0.181 0.000 1.207 43 W CB 0.542 30.105 29.460 0.171 0.000 1.199 43 W HN 0.510 nan 8.180 nan 0.000 0.544 44 R N 2.051 122.814 120.500 0.438 0.000 2.105 44 R HA -0.023 4.325 4.340 0.013 0.000 0.239 44 R C 0.055 176.396 176.300 0.069 0.000 1.135 44 R CA 1.494 57.755 56.100 0.268 0.000 0.967 44 R CB -0.450 30.053 30.300 0.339 0.000 0.861 44 R HN 0.518 nan 8.270 nan 0.000 0.442 45 L N 0.734 121.876 121.223 -0.135 0.000 2.313 45 L HA 0.268 4.616 4.340 0.013 0.000 0.283 45 L C 1.023 177.711 176.870 -0.303 0.000 1.013 45 L CA -0.637 53.929 54.840 -0.456 0.000 0.816 45 L CB 1.811 43.238 42.059 -1.054 0.000 1.236 45 L HN 0.098 nan 8.230 nan 0.000 0.419 46 E N 1.934 122.038 120.200 -0.159 0.000 2.149 46 E HA -0.349 4.009 4.350 0.013 0.000 0.215 46 E C 1.700 178.197 176.600 -0.170 0.000 1.055 46 E CA 2.556 58.893 56.400 -0.105 0.000 0.870 46 E CB 0.166 29.805 29.700 -0.103 0.000 0.764 46 E HN 0.700 nan 8.360 nan 0.000 0.463 47 E N -0.975 119.079 120.200 -0.243 0.000 2.209 47 E HA -0.192 4.166 4.350 0.013 0.000 0.196 47 E C 1.594 178.176 176.600 -0.029 0.000 0.993 47 E CA 1.382 57.685 56.400 -0.162 0.000 0.819 47 E CB -0.321 29.298 29.700 -0.135 0.000 0.745 47 E HN 0.329 nan 8.360 nan 0.000 0.477 48 F N 0.385 120.278 119.950 -0.095 0.000 2.186 48 F HA 0.129 4.665 4.527 0.016 0.000 0.299 48 F C 2.446 177.783 175.800 -0.771 0.000 1.090 48 F CA 1.140 58.999 58.000 -0.234 0.000 1.307 48 F CB -1.311 37.644 39.000 -0.076 0.000 1.019 48 F HN 0.222 nan 8.300 nan 0.000 0.489 49 G N -0.193 108.106 108.800 -0.835 0.000 2.501 49 G HA2 -0.224 3.744 3.960 0.013 0.000 0.220 49 G HA3 -0.224 3.744 3.960 0.013 0.000 0.220 49 G C 1.745 176.276 174.900 -0.615 0.000 1.114 49 G CA 0.269 44.659 45.100 -1.184 0.000 0.757 49 G HN 0.298 nan 8.290 nan 0.000 0.559 50 R N -1.092 119.102 120.500 -0.511 0.000 2.310 50 R HA 0.215 4.563 4.340 0.013 0.000 0.202 50 R C 0.980 176.873 176.300 -0.679 0.000 0.933 50 R CA 0.143 55.911 56.100 -0.554 0.000 1.054 50 R CB 0.029 29.962 30.300 -0.611 0.000 0.985 50 R HN 0.425 nan 8.270 nan 0.000 0.489 51 F N -0.496 119.287 119.950 -0.277 0.000 2.712 51 F HA 0.396 4.932 4.527 0.014 0.000 0.297 51 F C 0.748 176.415 175.800 -0.222 0.000 1.114 51 F CA -0.363 57.509 58.000 -0.213 0.000 1.305 51 F CB 0.707 39.598 39.000 -0.182 0.000 1.086 51 F HN -0.151 nan 8.300 nan 0.000 0.599 52 A N -0.431 122.274 122.820 -0.191 0.000 2.587 52 A HA 0.758 5.086 4.320 0.013 0.000 0.293 52 A C -0.778 176.774 177.584 -0.053 0.000 1.087 52 A CA -0.414 51.556 52.037 -0.111 0.000 0.692 52 A CB 0.965 19.943 19.000 -0.036 0.000 1.291 52 A HN 0.011 nan 8.150 nan 0.000 0.407 53 S N -0.388 115.404 115.700 0.153 0.000 2.570 53 S HA 0.873 5.351 4.470 0.013 0.000 0.286 53 S C -1.083 173.669 174.600 0.254 0.000 1.099 53 S CA -0.572 57.780 58.200 0.254 0.000 0.913 53 S CB 1.622 64.875 63.200 0.089 0.000 1.085 53 S HN 1.434 nan 8.310 nan 0.000 0.480 54 F N 1.506 121.435 119.950 -0.034 0.000 2.588 54 F HA 0.383 4.917 4.527 0.011 0.000 0.318 54 F C -1.070 174.634 175.800 -0.160 0.000 1.155 54 F CA -0.576 57.293 58.000 -0.219 0.000 0.967 54 F CB 1.635 40.243 39.000 -0.653 0.000 1.236 54 F HN 0.698 nan 8.300 nan 0.000 0.455 55 E N 5.047 124.919 120.200 -0.547 0.000 2.194 55 E HA 0.357 4.714 4.350 0.013 0.000 0.284 55 E C 0.407 176.851 176.600 -0.260 0.000 1.035 55 E CA -0.026 56.186 56.400 -0.312 0.000 0.836 55 E CB 1.531 31.071 29.700 -0.266 0.000 1.070 55 E HN 0.746 nan 8.360 nan 0.000 0.401 56 A N 3.587 126.390 122.820 -0.027 0.000 2.019 56 A HA -0.254 4.074 4.320 0.013 0.000 0.219 56 A C 1.829 179.404 177.584 -0.016 0.000 1.164 56 A CA 1.340 53.416 52.037 0.064 0.000 0.644 56 A CB -0.253 18.778 19.000 0.053 0.000 0.805 56 A HN 0.515 nan 8.150 nan 0.000 0.449 57 Q N -0.338 119.421 119.800 -0.069 0.000 2.436 57 Q HA 0.090 4.437 4.340 0.013 0.000 0.209 57 Q C 1.910 177.854 176.000 -0.094 0.000 0.965 57 Q CA 0.889 56.652 55.803 -0.067 0.000 0.910 57 Q CB -0.418 28.284 28.738 -0.060 0.000 0.980 57 Q HN 0.631 nan 8.270 nan 0.000 0.491 58 G N 0.531 109.238 108.800 -0.155 0.000 2.394 58 G HA2 -0.176 3.791 3.960 0.013 0.000 0.214 58 G HA3 -0.176 3.791 3.960 0.013 0.000 0.214 58 G C 1.468 176.295 174.900 -0.121 0.000 1.176 58 G CA 0.612 45.621 45.100 -0.152 0.000 0.786 58 G HN 0.434 nan 8.290 nan 0.000 0.533 59 A N 0.704 123.406 122.820 -0.196 0.000 1.902 59 A HA 0.072 4.400 4.320 0.013 0.000 0.217 59 A C 2.442 179.902 177.584 -0.205 0.000 1.181 59 A CA 1.323 53.045 52.037 -0.526 0.000 0.623 59 A CB -0.447 17.950 19.000 -1.005 0.000 0.818 59 A HN 0.351 nan 8.150 nan 0.000 0.443 60 L N -0.756 120.407 121.223 -0.100 0.000 2.042 60 L HA -0.222 4.126 4.340 0.013 0.000 0.210 60 L C 3.057 179.911 176.870 -0.027 0.000 1.076 60 L CA 1.148 55.969 54.840 -0.032 0.000 0.749 60 L CB -0.631 41.420 42.059 -0.013 0.000 0.893 60 L HN 0.431 nan 8.230 nan 0.000 0.432 61 A N 0.019 122.817 122.820 -0.037 0.000 1.930 61 A HA -0.212 4.115 4.320 0.013 0.000 0.217 61 A C 2.068 179.647 177.584 -0.008 0.000 1.175 61 A CA 1.937 53.960 52.037 -0.024 0.000 0.627 61 A CB -0.577 18.408 19.000 -0.025 0.000 0.815 61 A HN 0.394 nan 8.150 nan 0.000 0.443 62 N N 0.026 118.730 118.700 0.007 0.000 2.166 62 N HA -0.097 4.651 4.740 0.013 0.000 0.186 62 N C 1.456 176.998 175.510 0.052 0.000 1.019 62 N CA 1.273 54.361 53.050 0.063 0.000 0.856 62 N CB -0.232 38.348 38.487 0.154 0.000 0.993 62 N HN 0.370 nan 8.380 nan 0.000 0.426 63 I N 0.657 121.249 120.570 0.037 0.000 2.315 63 I HA -0.105 4.073 4.170 0.013 0.000 0.248 63 I C 2.146 178.188 176.117 -0.126 0.000 1.117 63 I CA 0.633 61.942 61.300 0.015 0.000 1.404 63 I CB -1.566 36.475 38.000 0.069 0.000 1.071 63 I HN 0.036 nan 8.210 nan 0.000 0.419 64 A N 0.740 123.500 122.820 -0.099 0.000 1.940 64 A HA -0.152 4.176 4.320 0.013 0.000 0.219 64 A C 2.502 180.006 177.584 -0.134 0.000 1.176 64 A CA 1.936 53.892 52.037 -0.134 0.000 0.631 64 A CB -0.880 18.079 19.000 -0.068 0.000 0.814 64 A HN 0.267 nan 8.150 nan 0.000 0.446 65 V N 0.423 120.292 119.914 -0.075 0.000 2.453 65 V HA -0.190 3.938 4.120 0.013 0.000 0.247 65 V C 2.067 178.124 176.094 -0.062 0.000 1.048 65 V CA 1.976 64.246 62.300 -0.050 0.000 1.049 65 V CB -0.795 31.022 31.823 -0.009 0.000 0.672 65 V HN 0.475 nan 8.190 nan 0.000 0.457 66 D N 0.390 120.751 120.400 -0.066 0.000 2.097 66 D HA -0.197 4.450 4.640 0.013 0.000 0.195 66 D C 2.101 178.320 176.300 -0.136 0.000 0.989 66 D CA 1.595 55.571 54.000 -0.041 0.000 0.827 66 D CB -0.197 40.627 40.800 0.040 0.000 0.966 66 D HN 0.434 nan 8.370 nan 0.000 0.456 67 K N 0.940 121.066 120.400 -0.457 0.000 2.034 67 K HA -0.218 4.109 4.320 0.013 0.000 0.214 67 K C 2.070 178.552 176.600 -0.197 0.000 1.051 67 K CA 1.813 57.725 56.287 -0.625 0.000 0.931 67 K CB -0.170 31.795 32.500 -0.892 0.000 0.715 67 K HN 0.035 nan 8.250 nan 0.000 0.446 68 A N 1.254 123.986 122.820 -0.147 0.000 1.883 68 A HA -0.225 4.103 4.320 0.013 0.000 0.217 68 A C 1.887 179.452 177.584 -0.033 0.000 1.186 68 A CA 2.111 54.108 52.037 -0.066 0.000 0.624 68 A CB -0.773 18.195 19.000 -0.054 0.000 0.822 68 A HN 0.449 nan 8.150 nan 0.000 0.444 69 N N -0.535 118.149 118.700 -0.027 0.000 2.216 69 N HA -0.082 4.666 4.740 0.013 0.000 0.183 69 N C 1.567 177.083 175.510 0.010 0.000 1.017 69 N CA 1.269 54.316 53.050 -0.005 0.000 0.861 69 N CB -0.530 37.959 38.487 0.003 0.000 0.986 69 N HN 0.443 nan 8.380 nan 0.000 0.428 70 L N 1.654 122.898 121.223 0.035 0.000 2.042 70 L HA -0.113 4.235 4.340 0.013 0.000 0.210 70 L C 1.673 178.567 176.870 0.040 0.000 1.076 70 L CA 1.780 56.661 54.840 0.069 0.000 0.749 70 L CB -0.463 41.693 42.059 0.162 0.000 0.893 70 L HN 0.125 nan 8.230 nan 0.000 0.432 71 E N -0.529 119.691 120.200 0.034 0.000 2.204 71 E HA -0.178 4.180 4.350 0.013 0.000 0.194 71 E C 2.158 178.742 176.600 -0.027 0.000 0.989 71 E CA 1.373 57.784 56.400 0.018 0.000 0.824 71 E CB -0.147 29.572 29.700 0.032 0.000 0.756 71 E HN 0.609 nan 8.360 nan 0.000 0.477 72 I N 0.355 120.909 120.570 -0.026 0.000 2.233 72 I HA -0.253 3.925 4.170 0.013 0.000 0.243 72 I C 2.175 178.251 176.117 -0.069 0.000 1.093 72 I CA 0.756 62.031 61.300 -0.042 0.000 1.380 72 I CB -0.101 37.884 38.000 -0.025 0.000 1.067 72 I HN 0.159 nan 8.210 nan 0.000 0.413 73 M N -0.182 119.386 119.600 -0.053 0.000 2.175 73 M HA -0.110 4.378 4.480 0.013 0.000 0.264 73 M C 2.420 178.655 176.300 -0.108 0.000 1.063 73 M CA 1.667 56.930 55.300 -0.061 0.000 1.119 73 M CB -1.727 30.856 32.600 -0.028 0.000 1.377 73 M HN 0.199 nan 8.290 nan 0.000 0.415 74 T N 0.717 115.196 114.554 -0.124 0.000 2.684 74 T HA -0.186 4.171 4.350 0.013 0.000 0.267 74 T C 1.992 176.388 174.700 -0.505 0.000 1.036 74 T CA 1.603 63.573 62.100 -0.217 0.000 1.148 74 T CB -0.129 68.659 68.868 -0.133 0.000 0.863 74 T HN 0.371 nan 8.240 nan 0.000 0.436 75 K N 0.481 120.580 120.400 -0.502 0.000 2.103 75 K HA -0.037 4.290 4.320 0.013 0.000 0.204 75 K C 2.531 178.940 176.600 -0.319 0.000 1.052 75 K CA 0.918 56.847 56.287 -0.597 0.000 0.945 75 K CB -0.034 32.294 32.500 -0.287 0.000 0.722 75 K HN 0.030 nan 8.250 nan 0.000 0.443 76 R N 0.730 121.114 120.500 -0.193 0.000 2.127 76 R HA -0.082 4.266 4.340 0.013 0.000 0.238 76 R C 1.773 178.014 176.300 -0.098 0.000 1.134 76 R CA 2.064 58.098 56.100 -0.110 0.000 0.975 76 R CB -0.181 30.073 30.300 -0.076 0.000 0.865 76 R HN 0.205 nan 8.270 nan 0.000 0.447 77 S N -0.670 114.953 115.700 -0.128 0.000 2.605 77 S HA 0.050 4.527 4.470 0.013 0.000 0.217 77 S C 0.306 174.870 174.600 -0.061 0.000 0.958 77 S CA 0.178 58.330 58.200 -0.080 0.000 0.919 77 S CB -0.226 62.933 63.200 -0.068 0.000 0.780 77 S HN 0.534 nan 8.310 nan 0.000 0.507 78 N N 1.395 120.039 118.700 -0.092 0.000 2.705 78 N HA -0.286 4.462 4.740 0.013 0.000 0.255 78 N C -0.810 174.791 175.510 0.150 0.000 1.008 78 N CA 0.868 53.940 53.050 0.036 0.000 0.742 78 N CB -2.520 36.017 38.487 0.084 0.000 0.906 78 N HN 0.646 nan 8.380 nan 0.000 0.541 79 Y N -3.462 116.838 120.300 -0.000 0.000 3.929 79 Y HA -0.306 4.253 4.550 0.014 0.000 0.225 79 Y C 0.994 176.890 175.900 -0.007 0.000 1.200 79 Y CA 1.142 59.240 58.100 -0.002 0.000 1.791 79 Y CB -2.311 36.145 38.460 -0.006 0.000 1.561 79 Y HN 0.452 nan 8.280 nan 0.000 0.657 80 T N 2.861 117.459 114.554 0.073 0.000 2.779 80 T HA 0.401 4.759 4.350 0.013 0.000 0.296 80 T C -1.193 173.528 174.700 0.036 0.000 0.938 80 T CA -1.231 60.898 62.100 0.048 0.000 1.119 80 T CB 0.652 69.534 68.868 0.024 0.000 0.891 80 T HN 0.232 nan 8.240 nan 0.000 0.526 81 P HA 0.321 nan 4.420 nan 0.000 0.277 81 P C 0.270 177.580 177.300 0.017 0.000 1.240 81 P CA -0.772 62.340 63.100 0.020 0.000 0.798 81 P CB 0.696 32.396 31.700 0.000 0.000 0.979 82 I N 1.660 122.242 120.570 0.021 0.000 2.815 82 I HA -0.021 4.157 4.170 0.013 0.000 0.291 82 I C 0.557 176.694 176.117 0.032 0.000 1.209 82 I CA 0.430 61.749 61.300 0.032 0.000 1.431 82 I CB 0.602 38.630 38.000 0.047 0.000 1.351 82 I HN 0.477 nan 8.210 nan 0.000 0.585 83 T N 4.258 118.837 114.554 0.041 0.000 2.749 83 T HA 0.346 4.703 4.350 0.013 0.000 0.287 83 T C -0.113 174.634 174.700 0.079 0.000 0.970 83 T CA -1.037 61.091 62.100 0.045 0.000 0.980 83 T CB 0.454 69.343 68.868 0.034 0.000 0.924 83 T HN 0.523 nan 8.240 nan 0.000 0.456 84 N N 2.826 121.582 118.700 0.093 0.000 2.447 84 N HA 0.146 4.894 4.740 0.013 0.000 0.263 84 N C -0.491 175.123 175.510 0.174 0.000 1.226 84 N CA -0.145 53.002 53.050 0.163 0.000 0.906 84 N CB 0.992 39.559 38.487 0.133 0.000 1.060 84 N HN 0.514 nan 8.380 nan 0.000 0.468 85 V N 4.941 124.994 119.914 0.232 0.000 2.347 85 V HA 0.264 4.392 4.120 0.013 0.000 0.280 85 V C -1.885 174.343 176.094 0.223 0.000 1.021 85 V CA -1.726 60.681 62.300 0.178 0.000 0.847 85 V CB 1.505 33.394 31.823 0.111 0.000 0.990 85 V HN 0.546 nan 8.190 nan 0.000 0.444 86 P HA 0.223 nan 4.420 nan 0.000 0.269 86 P C -2.567 174.719 177.300 -0.024 0.000 1.209 86 P CA -1.066 62.112 63.100 0.130 0.000 0.776 86 P CB 0.374 32.130 31.700 0.093 0.000 0.876 87 P HA 0.242 nan 4.420 nan 0.000 0.289 87 P C -0.726 176.483 177.300 -0.151 0.000 1.299 87 P CA -0.143 62.850 63.100 -0.177 0.000 0.766 87 P CB 0.958 32.327 31.700 -0.551 0.000 1.226 88 E N -0.169 119.926 120.200 -0.176 0.000 2.502 88 E HA 0.350 4.708 4.350 0.013 0.000 0.261 88 E C -1.531 174.912 176.600 -0.261 0.000 0.974 88 E CA -0.519 55.773 56.400 -0.181 0.000 0.795 88 E CB 1.143 30.751 29.700 -0.153 0.000 1.385 88 E HN 0.038 nan 8.360 nan 0.000 0.400 89 V N 3.014 122.798 119.914 -0.217 0.000 2.481 89 V HA 0.522 4.650 4.120 0.013 0.000 0.286 89 V C 0.227 176.237 176.094 -0.140 0.000 1.042 89 V CA -0.228 61.935 62.300 -0.228 0.000 0.928 89 V CB 1.587 33.280 31.823 -0.217 0.000 0.986 89 V HN 0.690 nan 8.190 nan 0.000 0.462 90 T N 3.740 118.232 114.554 -0.104 0.000 2.956 90 T HA 0.651 5.009 4.350 0.013 0.000 0.312 90 T C -1.553 173.199 174.700 0.085 0.000 1.151 90 T CA -0.390 61.723 62.100 0.022 0.000 1.024 90 T CB 1.755 70.669 68.868 0.077 0.000 1.140 90 T HN 0.343 nan 8.240 nan 0.000 0.473 91 V N 6.316 126.301 119.914 0.117 0.000 2.444 91 V HA 0.707 4.835 4.120 0.013 0.000 0.294 91 V C -0.513 175.677 176.094 0.160 0.000 1.022 91 V CA -0.741 61.636 62.300 0.129 0.000 0.850 91 V CB 1.251 33.156 31.823 0.136 0.000 0.992 91 V HN 0.877 nan 8.190 nan 0.000 0.426 92 L N 2.651 123.932 121.223 0.096 0.000 2.409 92 L HA 0.841 5.188 4.340 0.013 0.000 0.255 92 L C -0.201 176.647 176.870 -0.036 0.000 1.027 92 L CA -0.554 54.336 54.840 0.083 0.000 0.834 92 L CB 1.691 43.829 42.059 0.131 0.000 1.426 92 L HN 0.640 nan 8.230 nan 0.000 0.411 93 T N -2.568 111.983 114.554 -0.006 0.000 2.907 93 T HA 0.241 4.598 4.350 0.013 0.000 0.284 93 T C 0.805 175.535 174.700 0.050 0.000 1.004 93 T CA -0.256 61.831 62.100 -0.021 0.000 1.063 93 T CB 1.574 70.469 68.868 0.045 0.000 0.992 93 T HN 0.708 nan 8.240 nan 0.000 0.483 94 N N 1.376 120.107 118.700 0.053 0.000 2.132 94 N HA -0.120 4.628 4.740 0.013 0.000 0.191 94 N C 0.468 176.004 175.510 0.043 0.000 1.015 94 N CA 1.651 54.733 53.050 0.054 0.000 0.864 94 N CB 0.047 38.563 38.487 0.049 0.000 1.006 94 N HN 0.900 nan 8.380 nan 0.000 0.430 95 S N -2.361 113.368 115.700 0.049 0.000 2.638 95 S HA 0.570 5.048 4.470 0.013 0.000 0.274 95 S C -2.992 171.652 174.600 0.073 0.000 1.157 95 S CA -1.549 56.679 58.200 0.047 0.000 0.826 95 S CB 1.542 64.757 63.200 0.026 0.000 1.139 95 S HN -0.172 nan 8.310 nan 0.000 0.474 96 P HA 0.083 nan 4.420 nan 0.000 0.261 96 P C -0.784 176.579 177.300 0.105 0.000 1.165 96 P CA -0.004 63.147 63.100 0.083 0.000 0.759 96 P CB 0.104 31.839 31.700 0.058 0.000 0.772 97 V N 4.730 124.738 119.914 0.157 0.000 2.389 97 V HA 0.110 4.238 4.120 0.013 0.000 0.264 97 V C 0.744 176.982 176.094 0.241 0.000 1.049 97 V CA 0.146 62.588 62.300 0.237 0.000 0.932 97 V CB -0.166 31.903 31.823 0.411 0.000 1.011 97 V HN 0.499 nan 8.190 nan 0.000 0.475 98 E N 3.512 123.827 120.200 0.192 0.000 2.212 98 E HA 0.426 4.784 4.350 0.013 0.000 0.270 98 E C -0.481 176.230 176.600 0.185 0.000 0.956 98 E CA -0.992 55.521 56.400 0.189 0.000 0.825 98 E CB 2.219 31.972 29.700 0.088 0.000 1.167 98 E HN 0.453 nan 8.360 nan 0.000 0.400 99 L N 3.605 124.927 121.223 0.164 0.000 2.562 99 L HA 0.036 4.384 4.340 0.013 0.000 0.271 99 L C 0.228 177.059 176.870 -0.065 0.000 1.167 99 L CA 0.852 55.674 54.840 -0.030 0.000 0.917 99 L CB -0.557 41.478 42.059 -0.041 0.000 1.187 99 L HN 0.746 nan 8.230 nan 0.000 0.482 100 R N 2.834 123.263 120.500 -0.119 0.000 3.416 100 R HA -0.213 4.135 4.340 0.013 0.000 0.263 100 R C -0.610 175.636 176.300 -0.090 0.000 1.053 100 R CA 0.699 56.735 56.100 -0.108 0.000 0.705 100 R CB -0.861 29.388 30.300 -0.086 0.000 1.124 100 R HN 0.640 nan 8.270 nan 0.000 0.444 101 E N 0.293 120.437 120.200 -0.095 0.000 2.165 101 E HA 0.329 4.687 4.350 0.013 0.000 0.266 101 E C -2.452 174.055 176.600 -0.156 0.000 0.889 101 E CA -2.391 53.955 56.400 -0.091 0.000 0.756 101 E CB 1.164 30.837 29.700 -0.046 0.000 1.131 101 E HN -0.113 nan 8.360 nan 0.000 0.411 102 P HA 0.005 nan 4.420 nan 0.000 0.264 102 P C -0.725 176.443 177.300 -0.220 0.000 1.179 102 P CA 0.252 63.233 63.100 -0.199 0.000 0.763 102 P CB 0.496 32.123 31.700 -0.122 0.000 0.806 103 N N 0.811 119.324 118.700 -0.312 0.000 3.039 103 N HA 0.475 5.223 4.740 0.013 0.000 0.257 103 N C -2.004 173.488 175.510 -0.030 0.000 1.497 103 N CA -0.451 52.474 53.050 -0.209 0.000 0.861 103 N CB 1.811 40.114 38.487 -0.306 0.000 1.479 103 N HN -0.043 nan 8.380 nan 0.000 0.547 104 V N 1.593 121.565 119.914 0.096 0.000 2.531 104 V HA 0.500 4.628 4.120 0.013 0.000 0.301 104 V C 0.047 176.166 176.094 0.043 0.000 1.034 104 V CA -0.770 61.598 62.300 0.113 0.000 0.865 104 V CB 1.602 33.469 31.823 0.074 0.000 0.995 104 V HN 0.480 nan 8.190 nan 0.000 0.424 105 L N 5.141 126.197 121.223 -0.278 0.000 2.380 105 L HA 0.452 4.800 4.340 0.013 0.000 0.273 105 L C -0.403 176.382 176.870 -0.141 0.000 1.138 105 L CA 0.213 54.732 54.840 -0.535 0.000 0.832 105 L CB 0.799 42.162 42.059 -1.159 0.000 1.124 105 L HN 0.510 nan 8.230 nan 0.000 0.454 106 I N 2.967 123.548 120.570 0.018 0.000 2.382 106 I HA 0.183 4.361 4.170 0.013 0.000 0.286 106 I C -0.432 175.819 176.117 0.225 0.000 1.002 106 I CA -0.318 61.068 61.300 0.144 0.000 1.135 106 I CB 1.672 39.751 38.000 0.130 0.000 1.288 106 I HN 0.536 nan 8.210 nan 0.000 0.448 107 c N 7.748 126.509 118.600 0.269 0.000 2.373 107 c HA 0.393 4.971 4.570 0.013 0.000 0.354 107 c C -0.237 173.870 174.090 0.027 0.000 1.249 107 c CA -0.382 55.944 56.329 -0.005 0.000 1.784 107 c CB -0.625 41.622 42.510 -0.439 0.000 2.408 107 c HN 0.578 nan 8.230 nan 0.000 0.542 108 F N 8.096 127.939 119.950 -0.179 0.000 2.361 108 F HA 0.675 5.210 4.527 0.013 0.000 0.364 108 F C -0.493 175.130 175.800 -0.297 0.000 1.117 108 F CA -1.665 56.135 58.000 -0.335 0.000 1.071 108 F CB 0.496 39.365 39.000 -0.218 0.000 1.188 108 F HN 0.466 nan 8.300 nan 0.000 0.464 109 I N 5.973 126.285 120.570 -0.430 0.000 2.355 109 I HA 0.327 4.505 4.170 0.013 0.000 0.288 109 I C -0.861 175.077 176.117 -0.298 0.000 0.999 109 I CA -0.406 60.660 61.300 -0.390 0.000 1.163 109 I CB 1.393 39.239 38.000 -0.257 0.000 1.316 109 I HN 0.419 nan 8.210 nan 0.000 0.454 110 D N 5.463 125.646 120.400 -0.362 0.000 2.732 110 D HA 0.373 5.021 4.640 0.013 0.000 0.229 110 D C -0.725 175.539 176.300 -0.060 0.000 1.152 110 D CA -0.671 53.116 54.000 -0.354 0.000 0.854 110 D CB 1.646 41.932 40.800 -0.856 0.000 1.590 110 D HN 0.380 nan 8.370 nan 0.000 0.468 111 K N 1.344 121.683 120.400 -0.102 0.000 3.239 111 K HA -0.172 4.156 4.320 0.013 0.000 0.270 111 K C -1.020 175.583 176.600 0.004 0.000 1.083 111 K CA 0.608 56.842 56.287 -0.089 0.000 0.782 111 K CB -1.712 30.742 32.500 -0.077 0.000 1.290 111 K HN 0.408 nan 8.250 nan 0.000 0.474 112 F N -2.895 116.999 119.950 -0.095 0.000 2.626 112 F HA 0.821 5.356 4.527 0.014 0.000 0.311 112 F C -0.302 175.523 175.800 0.041 0.000 1.088 112 F CA -0.830 57.097 58.000 -0.122 0.000 0.949 112 F CB 2.376 41.154 39.000 -0.370 0.000 1.322 112 F HN -0.142 nan 8.300 nan 0.000 0.461 113 T N 1.676 116.403 114.554 0.289 0.000 2.853 113 T HA 0.560 4.918 4.350 0.013 0.000 0.311 113 T C -3.141 171.822 174.700 0.438 0.000 1.307 113 T CA -1.717 60.579 62.100 0.327 0.000 1.019 113 T CB 2.077 71.088 68.868 0.238 0.000 1.264 113 T HN 0.619 nan 8.240 nan 0.000 0.497 114 P HA 0.262 nan 4.420 nan 0.000 0.271 114 P C -2.586 174.593 177.300 -0.201 0.000 1.244 114 P CA -1.236 61.885 63.100 0.035 0.000 0.793 114 P CB -0.410 31.325 31.700 0.058 0.000 0.984 115 P HA 0.116 nan 4.420 nan 0.000 0.218 115 P C -0.683 175.852 177.300 -1.275 0.000 1.793 115 P CA 0.142 62.268 63.100 -1.623 0.000 0.941 115 P CB -0.223 29.739 31.700 -2.897 0.000 1.919 116 V N 1.324 120.913 119.914 -0.542 0.000 2.531 116 V HA 0.428 4.555 4.120 0.013 0.000 0.301 116 V C -0.187 175.725 176.094 -0.304 0.000 1.034 116 V CA -0.801 61.254 62.300 -0.407 0.000 0.865 116 V CB 2.851 34.299 31.823 -0.624 0.000 0.995 116 V HN -0.023 nan 8.190 nan 0.000 0.424 117 V N 5.490 125.343 119.914 -0.102 0.000 2.697 117 V HA 0.449 4.577 4.120 0.013 0.000 0.300 117 V C -0.744 175.268 176.094 -0.137 0.000 1.115 117 V CA -0.633 61.570 62.300 -0.162 0.000 0.912 117 V CB 2.305 34.040 31.823 -0.146 0.000 1.024 117 V HN 0.895 nan 8.190 nan 0.000 0.431 118 N N 4.346 122.921 118.700 -0.209 0.000 2.419 118 N HA 0.561 5.309 4.740 0.013 0.000 0.264 118 N C -0.917 174.467 175.510 -0.211 0.000 1.031 118 N CA -0.076 52.880 53.050 -0.157 0.000 0.951 118 N CB 2.220 40.626 38.487 -0.136 0.000 1.101 118 N HN 0.379 nan 8.380 nan 0.000 0.488 119 V N 1.876 121.657 119.914 -0.222 0.000 2.656 119 V HA 0.490 4.618 4.120 0.013 0.000 0.307 119 V C -0.266 175.650 176.094 -0.297 0.000 1.051 119 V CA -0.451 61.611 62.300 -0.396 0.000 0.893 119 V CB 2.292 33.628 31.823 -0.812 0.000 0.999 119 V HN 0.608 nan 8.190 nan 0.000 0.426 120 T N 2.878 117.238 114.554 -0.323 0.000 2.991 120 T HA 0.392 4.750 4.350 0.013 0.000 0.303 120 T C -1.034 173.538 174.700 -0.213 0.000 1.015 120 T CA -0.437 61.563 62.100 -0.167 0.000 1.007 120 T CB 0.939 69.762 68.868 -0.075 0.000 1.034 120 T HN 0.530 nan 8.240 nan 0.000 0.446 121 W N 2.865 124.148 121.300 -0.027 0.000 2.261 121 W HA 0.616 5.283 4.660 0.013 0.000 0.323 121 W C -0.359 176.186 176.519 0.043 0.000 1.243 121 W CA -0.745 56.609 57.345 0.015 0.000 1.210 121 W CB 0.550 30.037 29.460 0.044 0.000 1.149 121 W HN 0.380 nan 8.180 nan 0.000 0.562 122 L N 3.444 124.871 121.223 0.340 0.000 2.385 122 L HA 0.522 4.869 4.340 0.013 0.000 0.273 122 L C -0.107 176.889 176.870 0.210 0.000 0.990 122 L CA -1.133 53.837 54.840 0.217 0.000 0.821 122 L CB 1.844 43.980 42.059 0.128 0.000 1.279 122 L HN 0.334 nan 8.230 nan 0.000 0.412 123 R N 3.493 124.041 120.500 0.079 0.000 2.265 123 R HA 0.348 4.696 4.340 0.013 0.000 0.328 123 R C -0.255 175.979 176.300 -0.110 0.000 0.969 123 R CA -0.315 55.686 56.100 -0.165 0.000 0.832 123 R CB 0.471 30.651 30.300 -0.199 0.000 1.139 123 R HN 0.762 nan 8.270 nan 0.000 0.457 124 N N 3.347 121.974 118.700 -0.121 0.000 2.708 124 N HA -0.219 4.529 4.740 0.013 0.000 0.249 124 N C 0.457 175.969 175.510 0.003 0.000 1.097 124 N CA 1.457 54.482 53.050 -0.041 0.000 0.710 124 N CB -1.013 37.444 38.487 -0.051 0.000 1.032 124 N HN 1.091 nan 8.380 nan 0.000 0.551 125 G N -0.987 107.829 108.800 0.026 0.000 2.157 125 G HA2 -0.326 3.642 3.960 0.013 0.000 0.248 125 G HA3 -0.326 3.642 3.960 0.013 0.000 0.248 125 G C -0.112 174.808 174.900 0.032 0.000 0.979 125 G CA 0.715 45.835 45.100 0.034 0.000 0.650 125 G HN 0.483 nan 8.290 nan 0.000 0.529 126 K N 1.520 121.940 120.400 0.033 0.000 2.358 126 K HA 0.447 4.775 4.320 0.013 0.000 0.260 126 K C -2.556 174.081 176.600 0.061 0.000 0.956 126 K CA -2.036 54.274 56.287 0.038 0.000 0.834 126 K CB 2.588 35.104 32.500 0.026 0.000 1.102 126 K HN 0.015 nan 8.250 nan 0.000 0.431 127 P HA -0.018 nan 4.420 nan 0.000 0.264 127 P C -0.441 176.923 177.300 0.106 0.000 1.193 127 P CA -0.224 62.930 63.100 0.090 0.000 0.763 127 P CB 0.649 32.388 31.700 0.066 0.000 0.810 128 V N 4.389 124.397 119.914 0.156 0.000 2.318 128 V HA 0.088 4.216 4.120 0.013 0.000 0.271 128 V C 1.512 177.696 176.094 0.149 0.000 1.030 128 V CA 0.098 62.487 62.300 0.148 0.000 0.844 128 V CB 0.443 32.369 31.823 0.171 0.000 1.015 128 V HN 0.607 nan 8.190 nan 0.000 0.460 129 T N 1.321 115.940 114.554 0.108 0.000 2.939 129 T HA 0.007 4.365 4.350 0.013 0.000 0.254 129 T C 0.892 175.650 174.700 0.096 0.000 1.041 129 T CA 0.751 62.912 62.100 0.102 0.000 1.142 129 T CB -0.037 68.877 68.868 0.077 0.000 0.874 129 T HN 0.692 nan 8.240 nan 0.000 0.452 130 T N -0.727 113.872 114.554 0.075 0.000 2.867 130 T HA 0.602 4.960 4.350 0.013 0.000 0.282 130 T C 1.224 175.952 174.700 0.046 0.000 1.000 130 T CA -0.075 62.061 62.100 0.059 0.000 1.042 130 T CB 1.555 70.451 68.868 0.046 0.000 0.973 130 T HN 0.547 nan 8.240 nan 0.000 0.465 131 G N 0.948 109.772 108.800 0.039 0.000 2.213 131 G HA2 -0.227 3.741 3.960 0.013 0.000 0.226 131 G HA3 -0.227 3.741 3.960 0.013 0.000 0.226 131 G C 0.151 175.061 174.900 0.016 0.000 0.992 131 G CA -0.072 45.038 45.100 0.017 0.000 0.632 131 G HN 1.756 nan 8.290 nan 0.000 0.511 132 V N -0.890 119.059 119.914 0.058 0.000 3.003 132 V HA 0.854 4.982 4.120 0.013 0.000 0.305 132 V C 0.411 176.586 176.094 0.135 0.000 1.078 132 V CA 0.320 62.688 62.300 0.113 0.000 1.083 132 V CB 1.623 33.592 31.823 0.243 0.000 1.039 132 V HN 1.388 nan 8.190 nan 0.000 0.481 133 S N 1.694 117.513 115.700 0.197 0.000 2.556 133 S HA 0.674 5.151 4.470 0.013 0.000 0.271 133 S C -1.052 173.689 174.600 0.235 0.000 1.135 133 S CA -0.272 58.035 58.200 0.180 0.000 0.858 133 S CB 1.808 65.082 63.200 0.124 0.000 1.114 133 S HN 1.261 nan 8.310 nan 0.000 0.468 134 E N 0.458 120.727 120.200 0.114 0.000 2.413 134 E HA 0.593 4.951 4.350 0.013 0.000 0.277 134 E C -0.870 175.757 176.600 0.045 0.000 0.958 134 E CA -1.085 55.275 56.400 -0.067 0.000 0.779 134 E CB 1.303 30.668 29.700 -0.558 0.000 1.278 134 E HN 0.588 nan 8.360 nan 0.000 0.456 135 T N -1.477 113.109 114.554 0.054 0.000 2.881 135 T HA 0.535 4.893 4.350 0.013 0.000 0.278 135 T C 0.996 175.622 174.700 -0.123 0.000 0.982 135 T CA -0.343 61.799 62.100 0.069 0.000 0.989 135 T CB 1.096 70.097 68.868 0.221 0.000 1.058 135 T HN 0.643 nan 8.240 nan 0.000 0.529 136 V N -1.522 118.293 119.914 -0.165 0.000 3.641 136 V HA 0.487 4.614 4.120 0.013 0.000 0.286 136 V C 0.067 176.065 176.094 -0.160 0.000 1.027 136 V CA -1.142 61.015 62.300 -0.237 0.000 1.032 136 V CB -0.584 31.054 31.823 -0.309 0.000 1.238 136 V HN 0.733 nan 8.190 nan 0.000 0.439 137 F N 1.851 121.878 119.950 0.129 0.000 2.466 137 F HA 0.448 4.983 4.527 0.012 0.000 0.363 137 F C 0.145 176.103 175.800 0.262 0.000 1.109 137 F CA -0.372 57.754 58.000 0.210 0.000 1.161 137 F CB 0.295 39.392 39.000 0.162 0.000 1.117 137 F HN 0.176 nan 8.300 nan 0.000 0.539 138 L N 6.068 127.498 121.223 0.344 0.000 2.357 138 L HA 0.479 4.827 4.340 0.013 0.000 0.273 138 L C -1.992 174.986 176.870 0.180 0.000 1.080 138 L CA -2.876 52.108 54.840 0.242 0.000 0.803 138 L CB 0.300 42.490 42.059 0.219 0.000 1.174 138 L HN 0.307 nan 8.230 nan 0.000 0.443 139 P HA 0.437 nan 4.420 nan 0.000 0.278 139 P C -0.877 176.347 177.300 -0.126 0.000 1.266 139 P CA -0.636 62.405 63.100 -0.098 0.000 0.807 139 P CB 1.366 33.019 31.700 -0.079 0.000 1.094 140 R N -0.401 119.965 120.500 -0.224 0.000 2.837 140 R HA 0.220 4.567 4.340 0.013 0.000 0.271 140 R C 0.918 177.068 176.300 -0.249 0.000 0.993 140 R CA -0.612 55.370 56.100 -0.198 0.000 0.931 140 R CB 0.978 31.143 30.300 -0.225 0.000 1.206 140 R HN 0.319 nan 8.270 nan 0.000 0.474 141 E N 1.330 121.385 120.200 -0.242 0.000 2.153 141 E HA -0.180 4.178 4.350 0.013 0.000 0.194 141 E C 0.822 177.009 176.600 -0.688 0.000 0.988 141 E CA 1.948 58.149 56.400 -0.331 0.000 0.811 141 E CB -0.003 29.575 29.700 -0.203 0.000 0.746 141 E HN 0.617 nan 8.360 nan 0.000 0.466 142 D N -1.547 118.538 120.400 -0.525 0.000 2.363 142 D HA -0.113 4.535 4.640 0.013 0.000 0.226 142 D C -0.161 175.817 176.300 -0.536 0.000 1.020 142 D CA 0.723 54.406 54.000 -0.529 0.000 0.892 142 D CB -0.624 40.027 40.800 -0.248 0.000 0.900 142 D HN 0.484 nan 8.370 nan 0.000 0.531 143 H N -2.369 116.573 119.070 -0.214 0.000 3.257 143 H HA -0.132 4.431 4.556 0.012 0.000 0.222 143 H C -0.041 175.017 175.328 -0.449 0.000 1.143 143 H CA 0.459 56.324 56.048 -0.306 0.000 1.152 143 H CB -2.172 27.463 29.762 -0.212 0.000 1.188 143 H HN 0.208 nan 8.280 nan 0.000 0.315 144 L N -0.340 120.674 121.223 -0.348 0.000 2.543 144 L HA 0.475 4.822 4.340 0.013 0.000 0.231 144 L C 0.735 177.191 176.870 -0.691 0.000 1.194 144 L CA -0.478 54.106 54.840 -0.425 0.000 0.823 144 L CB 0.253 42.167 42.059 -0.241 0.000 1.374 144 L HN -0.066 nan 8.230 nan 0.000 0.507 145 F N -0.886 118.731 119.950 -0.556 0.000 2.572 145 F HA 0.706 5.241 4.527 0.013 0.000 0.342 145 F C 0.067 175.423 175.800 -0.740 0.000 1.064 145 F CA -0.667 56.947 58.000 -0.642 0.000 1.008 145 F CB 1.523 40.045 39.000 -0.797 0.000 1.303 145 F HN 0.228 nan 8.300 nan 0.000 0.492 146 R N 1.526 121.944 120.500 -0.136 0.000 2.566 146 R HA 0.466 4.813 4.340 0.013 0.000 0.271 146 R C -1.881 174.513 176.300 0.157 0.000 1.071 146 R CA -0.779 55.326 56.100 0.008 0.000 0.915 146 R CB 2.068 32.420 30.300 0.087 0.000 1.228 146 R HN 0.765 nan 8.270 nan 0.000 0.449 147 K N 3.613 124.079 120.400 0.110 0.000 2.523 147 K HA 0.402 4.730 4.320 0.013 0.000 0.257 147 K C -1.803 174.730 176.600 -0.112 0.000 0.932 147 K CA -0.569 55.745 56.287 0.043 0.000 0.812 147 K CB 1.396 33.897 32.500 0.001 0.000 1.326 147 K HN 0.337 nan 8.250 nan 0.000 0.433 148 F N 1.990 121.963 119.950 0.038 0.000 2.482 148 F HA 0.368 4.903 4.527 0.013 0.000 0.331 148 F C -0.056 175.586 175.800 -0.263 0.000 1.115 148 F CA -0.591 57.348 58.000 -0.102 0.000 0.955 148 F CB 1.498 40.373 39.000 -0.209 0.000 1.136 148 F HN 0.496 nan 8.300 nan 0.000 0.452 149 H N 1.670 120.655 119.070 -0.143 0.000 2.529 149 H HA 0.555 5.119 4.556 0.013 0.000 0.348 149 H C -1.364 173.952 175.328 -0.020 0.000 1.152 149 H CA -0.739 55.309 56.048 -0.002 0.000 1.202 149 H CB 1.353 31.145 29.762 0.050 0.000 1.562 149 H HN 0.449 nan 8.280 nan 0.000 0.515 150 Y N 1.417 121.991 120.300 0.456 0.000 2.462 150 Y HA 0.424 4.982 4.550 0.013 0.000 0.346 150 Y C -1.061 174.794 175.900 -0.076 0.000 0.976 150 Y CA -1.089 57.132 58.100 0.201 0.000 1.044 150 Y CB 1.832 40.338 38.460 0.075 0.000 1.230 150 Y HN 0.370 nan 8.280 nan 0.000 0.455 151 L N 6.278 127.308 121.223 -0.322 0.000 2.457 151 L HA 0.638 4.986 4.340 0.013 0.000 0.266 151 L C -2.966 173.696 176.870 -0.345 0.000 0.979 151 L CA -2.435 52.043 54.840 -0.604 0.000 0.857 151 L CB 1.596 42.769 42.059 -1.476 0.000 1.213 151 L HN 0.246 nan 8.230 nan 0.000 0.418 152 P HA 0.375 nan 4.420 nan 0.000 0.271 152 P C -1.268 176.081 177.300 0.083 0.000 1.216 152 P CA 0.180 63.279 63.100 -0.001 0.000 0.776 152 P CB 0.640 32.324 31.700 -0.028 0.000 0.881 153 F N 0.247 120.076 119.950 -0.202 0.000 2.693 153 F HA 0.527 5.062 4.527 0.013 0.000 0.309 153 F C -2.149 173.606 175.800 -0.075 0.000 1.129 153 F CA -1.709 56.199 58.000 -0.153 0.000 0.948 153 F CB 0.621 39.446 39.000 -0.292 0.000 1.315 153 F HN 0.015 nan 8.300 nan 0.000 0.447 154 L N 3.596 124.734 121.223 -0.142 0.000 2.259 154 L HA 0.474 4.822 4.340 0.013 0.000 0.288 154 L C -2.356 174.408 176.870 -0.177 0.000 1.051 154 L CA -1.742 52.954 54.840 -0.240 0.000 0.824 154 L CB 1.190 43.197 42.059 -0.086 0.000 1.206 154 L HN 0.405 nan 8.230 nan 0.000 0.429 155 P HA 0.098 nan 4.420 nan 0.000 0.266 155 P C -0.759 176.479 177.300 -0.103 0.000 1.195 155 P CA 0.033 63.121 63.100 -0.021 0.000 0.768 155 P CB 0.946 32.655 31.700 0.015 0.000 0.838 156 S N -0.756 114.885 115.700 -0.098 0.000 2.578 156 S HA 0.274 4.751 4.470 0.013 0.000 0.272 156 S C 0.811 175.282 174.600 -0.216 0.000 1.145 156 S CA -0.158 57.886 58.200 -0.260 0.000 0.835 156 S CB 0.443 63.599 63.200 -0.073 0.000 1.104 156 S HN 0.429 nan 8.310 nan 0.000 0.458 157 T N -1.097 113.316 114.554 -0.235 0.000 2.929 157 T HA -0.089 4.269 4.350 0.013 0.000 0.271 157 T C 1.332 176.043 174.700 0.019 0.000 1.085 157 T CA 1.359 63.428 62.100 -0.051 0.000 1.125 157 T CB -0.776 68.076 68.868 -0.026 0.000 0.874 157 T HN 0.812 nan 8.240 nan 0.000 0.494 158 E N 1.196 121.400 120.200 0.006 0.000 2.112 158 E HA -0.023 4.335 4.350 0.013 0.000 0.190 158 E C -0.015 176.601 176.600 0.026 0.000 0.979 158 E CA 0.530 56.940 56.400 0.017 0.000 0.814 158 E CB -0.223 29.481 29.700 0.007 0.000 0.762 158 E HN 0.478 nan 8.360 nan 0.000 0.460 159 D N 2.203 122.636 120.400 0.055 0.000 2.198 159 D HA 0.224 4.871 4.640 0.013 0.000 0.245 159 D C 0.000 176.318 176.300 0.029 0.000 1.079 159 D CA -0.373 53.615 54.000 -0.021 0.000 0.854 159 D CB 2.434 43.196 40.800 -0.063 0.000 1.148 159 D HN 0.039 nan 8.370 nan 0.000 0.456 160 V N 0.301 120.185 119.914 -0.050 0.000 2.713 160 V HA 0.632 4.760 4.120 0.013 0.000 0.307 160 V C -1.072 174.934 176.094 -0.146 0.000 1.052 160 V CA -0.465 61.851 62.300 0.026 0.000 0.967 160 V CB 1.090 33.020 31.823 0.178 0.000 1.019 160 V HN 0.378 nan 8.190 nan 0.000 0.459 161 Y N 0.428 120.814 120.300 0.144 0.000 2.536 161 Y HA 0.732 5.290 4.550 0.013 0.000 0.347 161 Y C -0.141 175.861 175.900 0.170 0.000 1.000 161 Y CA -0.726 57.477 58.100 0.173 0.000 1.051 161 Y CB 2.269 40.825 38.460 0.160 0.000 1.259 161 Y HN 0.709 nan 8.280 nan 0.000 0.468 162 D N 0.386 121.020 120.400 0.390 0.000 2.601 162 D HA 0.281 4.929 4.640 0.013 0.000 0.230 162 D C -1.519 174.869 176.300 0.147 0.000 1.106 162 D CA -0.308 53.845 54.000 0.255 0.000 0.873 162 D CB 2.710 43.621 40.800 0.185 0.000 1.515 162 D HN 0.522 nan 8.370 nan 0.000 0.468 163 c N 2.416 120.962 118.600 -0.090 0.000 2.291 163 c HA 0.441 5.019 4.570 0.013 0.000 0.322 163 c C 0.138 174.041 174.090 -0.313 0.000 1.205 163 c CA -0.642 55.417 56.329 -0.450 0.000 1.495 163 c CB -0.622 41.476 42.510 -0.687 0.000 2.127 163 c HN 0.509 nan 8.230 nan 0.000 0.452 164 R N 4.902 125.231 120.500 -0.286 0.000 2.202 164 R HA 0.632 4.980 4.340 0.013 0.000 0.334 164 R C -1.293 174.832 176.300 -0.292 0.000 1.036 164 R CA -0.139 55.831 56.100 -0.218 0.000 0.878 164 R CB 0.686 30.906 30.300 -0.134 0.000 1.067 164 R HN 0.627 nan 8.270 nan 0.000 0.457 165 V N 5.632 125.385 119.914 -0.270 0.000 2.409 165 V HA 0.252 4.380 4.120 0.013 0.000 0.291 165 V C -0.441 175.517 176.094 -0.226 0.000 1.020 165 V CA -0.743 61.376 62.300 -0.302 0.000 0.848 165 V CB 1.575 33.189 31.823 -0.350 0.000 0.990 165 V HN 0.874 nan 8.190 nan 0.000 0.430 166 E N 3.741 123.810 120.200 -0.219 0.000 2.183 166 E HA 0.745 5.103 4.350 0.013 0.000 0.271 166 E C -1.168 175.304 176.600 -0.214 0.000 0.919 166 E CA -0.829 55.465 56.400 -0.178 0.000 0.781 166 E CB 2.617 32.232 29.700 -0.141 0.000 1.140 166 E HN 0.756 nan 8.360 nan 0.000 0.402 167 H N 1.343 120.228 119.070 -0.308 0.000 2.961 167 H HA 0.204 4.768 4.556 0.013 0.000 0.371 167 H C -0.571 174.642 175.328 -0.192 0.000 1.190 167 H CA -0.828 54.990 56.048 -0.384 0.000 1.138 167 H CB 0.872 30.421 29.762 -0.355 0.000 1.816 167 H HN 0.611 nan 8.280 nan 0.000 0.551 168 W N 2.128 122.994 121.300 -0.724 0.000 2.519 168 W HA 0.058 4.726 4.660 0.013 0.000 0.266 168 W C 1.797 178.135 176.519 -0.301 0.000 1.253 168 W CA 1.299 58.381 57.345 -0.438 0.000 1.274 168 W CB -0.902 28.321 29.460 -0.395 0.000 1.114 168 W HN 0.819 nan 8.180 nan 0.000 0.596 169 G N 0.025 108.761 108.800 -0.107 0.000 2.484 169 G HA2 -0.042 3.926 3.960 0.013 0.000 0.218 169 G HA3 -0.042 3.926 3.960 0.013 0.000 0.218 169 G C 0.488 175.452 174.900 0.106 0.000 1.130 169 G CA 0.172 45.350 45.100 0.129 0.000 0.784 169 G HN -0.134 nan 8.290 nan 0.000 0.543 170 L N 1.515 122.790 121.223 0.086 0.000 2.290 170 L HA 0.359 4.707 4.340 0.013 0.000 0.284 170 L C 0.702 177.587 176.870 0.024 0.000 1.078 170 L CA -0.610 54.254 54.840 0.040 0.000 0.815 170 L CB 1.412 43.478 42.059 0.011 0.000 1.162 170 L HN -0.039 nan 8.230 nan 0.000 0.435 171 D N 1.475 121.884 120.400 0.016 0.000 2.149 171 D HA -0.087 4.561 4.640 0.013 0.000 0.201 171 D C 0.427 176.728 176.300 0.001 0.000 0.972 171 D CA 1.097 55.103 54.000 0.010 0.000 0.835 171 D CB 0.463 41.266 40.800 0.005 0.000 0.966 171 D HN 0.508 nan 8.370 nan 0.000 0.476 172 E N -0.214 119.981 120.200 -0.007 0.000 2.199 172 E HA 0.346 4.704 4.350 0.013 0.000 0.269 172 E C -2.625 173.956 176.600 -0.030 0.000 0.899 172 E CA -2.508 53.882 56.400 -0.017 0.000 0.772 172 E CB 1.794 31.484 29.700 -0.018 0.000 1.155 172 E HN -0.244 nan 8.360 nan 0.000 0.408 173 P HA -0.052 nan 4.420 nan 0.000 0.258 173 P C -0.945 176.314 177.300 -0.068 0.000 1.172 173 P CA -0.008 63.056 63.100 -0.061 0.000 0.762 173 P CB 0.249 31.914 31.700 -0.057 0.000 0.764 174 L N 5.151 126.318 121.223 -0.093 0.000 2.313 174 L HA 0.187 4.535 4.340 0.013 0.000 0.282 174 L C -0.031 176.779 176.870 -0.099 0.000 1.092 174 L CA 0.339 55.123 54.840 -0.094 0.000 0.831 174 L CB 0.072 42.061 42.059 -0.118 0.000 1.159 174 L HN 0.322 nan 8.230 nan 0.000 0.442 175 L N 6.046 127.231 121.223 -0.062 0.000 2.356 175 L HA 0.356 4.704 4.340 0.013 0.000 0.264 175 L C -0.580 176.291 176.870 0.001 0.000 1.029 175 L CA -0.484 54.333 54.840 -0.039 0.000 0.897 175 L CB 0.535 42.583 42.059 -0.019 0.000 1.256 175 L HN 0.567 nan 8.230 nan 0.000 0.444 176 K N 2.252 122.645 120.400 -0.011 0.000 2.227 176 K HA 0.241 4.569 4.320 0.013 0.000 0.280 176 K C -0.729 175.959 176.600 0.145 0.000 1.041 176 K CA -0.571 55.742 56.287 0.045 0.000 0.905 176 K CB 1.512 34.006 32.500 -0.010 0.000 1.068 176 K HN 0.434 nan 8.250 nan 0.000 0.470 177 H N 1.557 120.680 119.070 0.089 0.000 2.473 177 H HA 0.327 4.891 4.556 0.013 0.000 0.327 177 H C -1.443 174.035 175.328 0.250 0.000 1.105 177 H CA -0.359 55.776 56.048 0.144 0.000 1.280 177 H CB 0.772 30.583 29.762 0.081 0.000 1.450 177 H HN 0.597 nan 8.280 nan 0.000 0.492 178 W N 5.646 126.712 121.300 -0.390 0.000 2.883 178 W HA 0.369 5.037 4.660 0.013 0.000 0.335 178 W C -1.398 174.919 176.519 -0.338 0.000 1.083 178 W CA -0.577 56.617 57.345 -0.253 0.000 1.233 178 W CB 1.219 30.648 29.460 -0.051 0.000 1.412 178 W HN 0.798 nan 8.180 nan 0.000 0.490 179 E N 4.443 124.114 120.200 -0.882 0.000 2.433 179 E HA 0.515 4.872 4.350 0.013 0.000 0.273 179 E C -1.210 174.646 176.600 -1.240 0.000 0.950 179 E CA -1.000 54.968 56.400 -0.720 0.000 0.796 179 E CB 2.011 31.572 29.700 -0.232 0.000 1.330 179 E HN 0.287 nan 8.360 nan 0.000 0.455 180 F N 0.000 119.539 119.950 -0.685 0.000 2.286 180 F HA 0.000 4.535 4.527 0.013 0.000 0.279 180 F CA 0.000 57.755 58.000 -0.408 0.000 1.383 180 F CB 0.000 38.996 39.000 -0.006 0.000 1.145 180 F HN 0.000 nan 8.300 nan 0.000 0.574