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 1hur_1_A DATA FIRST_RESID 2 DATA SEQUENCE GNIFANLFKG LFGKKEMRIL MVGLDAAGKT TILYKLKLGE IVTTIPTIGF DATA SEQUENCE NVETVEYKNI SFTVWDVGGQ DKIRPLWRHY FQNTQGLIFV VDSNDRERVN DATA SEQUENCE EAREELMRML AEDELRDAVL LVFANKQDLP NAMNAAEITD KLGLHSLRHR DATA SEQUENCE NWYIQATCAT SGDGLYEGLD WLSNQLRNQK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.972 174.900 0.120 0.000 0.946 2 G CA 0.000 45.272 45.100 0.286 0.000 0.502 3 N N 1.298 120.020 118.700 0.036 0.000 2.436 3 N HA 0.031 4.771 4.740 -0.000 0.000 0.178 3 N C 2.480 177.974 175.510 -0.027 0.000 1.026 3 N CA 0.929 53.977 53.050 -0.004 0.000 0.880 3 N CB -0.002 38.473 38.487 -0.021 0.000 1.061 3 N HN 0.561 nan 8.380 nan 0.000 0.434 4 I N -2.053 118.444 120.570 -0.123 0.000 2.800 4 I HA -0.116 4.054 4.170 -0.000 0.000 0.266 4 I C 0.951 177.005 176.117 -0.106 0.000 1.249 4 I CA 1.120 62.317 61.300 -0.172 0.000 1.458 4 I CB -0.460 37.297 38.000 -0.405 0.000 1.093 4 I HN -0.151 nan 8.210 nan 0.000 0.466 5 F N 1.566 121.595 119.950 0.131 0.000 2.530 5 F HA 0.368 4.895 4.527 -0.000 0.000 0.292 5 F C 2.652 178.539 175.800 0.145 0.000 1.109 5 F CA 0.530 58.622 58.000 0.153 0.000 1.450 5 F CB -0.425 38.627 39.000 0.086 0.000 1.114 5 F HN 0.042 nan 8.300 nan 0.000 0.560 6 A N -0.002 122.909 122.820 0.153 0.000 2.066 6 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 6 A C 1.859 179.523 177.584 0.134 0.000 1.157 6 A CA 1.312 53.379 52.037 0.050 0.000 0.670 6 A CB -0.552 18.416 19.000 -0.054 0.000 0.804 6 A HN 0.257 nan 8.150 nan 0.000 0.453 7 N N 0.006 118.753 118.700 0.079 0.000 2.457 7 N HA 0.036 4.776 4.740 -0.000 0.000 0.180 7 N C 1.397 176.884 175.510 -0.039 0.000 1.050 7 N CA 0.687 53.747 53.050 0.017 0.000 0.906 7 N CB -0.181 38.314 38.487 0.014 0.000 0.968 7 N HN 0.525 nan 8.380 nan 0.000 0.445 8 L N -1.330 119.842 121.223 -0.085 0.000 2.209 8 L HA 0.085 4.425 4.340 -0.000 0.000 0.207 8 L C 1.025 177.620 176.870 -0.458 0.000 1.094 8 L CA 0.822 55.450 54.840 -0.353 0.000 0.790 8 L CB -0.151 41.542 42.059 -0.609 0.000 0.932 8 L HN -0.008 nan 8.230 nan 0.000 0.447 9 F N -0.896 119.115 119.950 0.102 0.000 2.720 9 F HA 0.141 4.668 4.527 0.000 0.000 0.301 9 F C 1.588 177.462 175.800 0.122 0.000 1.103 9 F CA -0.141 57.951 58.000 0.153 0.000 1.291 9 F CB 0.273 39.430 39.000 0.262 0.000 1.086 9 F HN -0.187 nan 8.300 nan 0.000 0.592 10 K N 1.167 121.644 120.400 0.129 0.000 2.751 10 K HA 0.313 4.633 4.320 -0.000 0.000 0.252 10 K C 0.640 176.922 176.600 -0.531 0.000 1.277 10 K CA 0.398 56.512 56.287 -0.289 0.000 1.226 10 K CB -0.475 31.885 32.500 -0.233 0.000 1.658 10 K HN 0.407 nan 8.250 nan 0.000 0.303 11 G N 0.870 109.607 108.800 -0.105 0.000 2.593 11 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.189 11 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.189 11 G C 0.978 176.122 174.900 0.407 0.000 1.560 11 G CA -0.282 44.918 45.100 0.167 0.000 0.648 11 G HN 0.328 nan 8.290 nan 0.000 1.097 12 L N 2.184 123.579 121.223 0.287 0.000 2.450 12 L HA 0.112 4.452 4.340 -0.000 0.000 0.224 12 L C 1.667 178.738 176.870 0.335 0.000 1.149 12 L CA 0.326 55.321 54.840 0.258 0.000 0.816 12 L CB -0.725 41.470 42.059 0.227 0.000 0.932 12 L HN 0.382 nan 8.230 nan 0.000 0.449 13 F N 0.565 120.564 119.950 0.081 0.000 2.521 13 F HA 0.298 4.825 4.527 -0.000 0.000 0.384 13 F C 1.174 176.993 175.800 0.031 0.000 1.148 13 F CA -1.422 56.613 58.000 0.060 0.000 1.364 13 F CB -1.662 37.372 39.000 0.057 0.000 1.748 13 F HN -0.126 nan 8.300 nan 0.000 0.660 14 G N 1.020 109.807 108.800 -0.022 0.000 3.233 14 G HA2 0.137 4.097 3.960 -0.000 0.000 0.234 14 G HA3 0.137 4.097 3.960 -0.000 0.000 0.234 14 G C 0.511 175.367 174.900 -0.073 0.000 1.137 14 G CA -0.612 44.410 45.100 -0.129 0.000 0.763 14 G HN 0.240 nan 8.290 nan 0.000 0.549 15 K N -0.815 119.571 120.400 -0.023 0.000 3.251 15 K HA -0.135 4.185 4.320 -0.000 0.000 0.282 15 K C 1.233 177.831 176.600 -0.005 0.000 1.201 15 K CA 1.008 57.287 56.287 -0.013 0.000 0.827 15 K CB -1.574 30.900 32.500 -0.043 0.000 1.286 15 K HN 0.432 nan 8.250 nan 0.000 0.503 16 K N 1.449 121.852 120.400 0.006 0.000 2.379 16 K HA 0.094 4.414 4.320 -0.000 0.000 0.194 16 K C -0.459 176.152 176.600 0.017 0.000 1.031 16 K CA 0.558 56.849 56.287 0.008 0.000 1.037 16 K CB 0.436 32.940 32.500 0.007 0.000 0.824 16 K HN 0.277 nan 8.250 nan 0.000 0.516 17 E N 1.104 121.320 120.200 0.027 0.000 6.253 17 E HA -0.149 4.201 4.350 -0.000 0.000 0.182 17 E C -0.790 175.830 176.600 0.033 0.000 1.242 17 E CA 0.625 57.045 56.400 0.033 0.000 1.417 17 E CB -1.241 28.477 29.700 0.030 0.000 0.969 17 E HN 0.515 nan 8.360 nan 0.000 0.317 18 M N 1.511 121.130 119.600 0.032 0.000 2.753 18 M HA 0.688 5.168 4.480 -0.000 0.000 0.299 18 M C 0.285 176.586 176.300 0.002 0.000 1.219 18 M CA -0.831 54.480 55.300 0.019 0.000 0.900 18 M CB 2.020 34.629 32.600 0.015 0.000 1.628 18 M HN 0.311 nan 8.290 nan 0.000 0.502 19 R N 0.977 121.471 120.500 -0.010 0.000 2.538 19 R HA 0.628 4.968 4.340 -0.000 0.000 0.292 19 R C -2.314 173.924 176.300 -0.104 0.000 1.008 19 R CA -0.542 55.538 56.100 -0.033 0.000 0.896 19 R CB 1.642 31.987 30.300 0.074 0.000 1.187 19 R HN 0.804 nan 8.270 nan 0.000 0.440 20 I N 5.009 125.421 120.570 -0.263 0.000 2.321 20 I HA 0.259 4.428 4.170 -0.000 0.000 0.291 20 I C -0.122 175.882 176.117 -0.189 0.000 0.998 20 I CA -0.306 60.824 61.300 -0.283 0.000 1.227 20 I CB 1.521 39.173 38.000 -0.580 0.000 1.368 20 I HN 0.423 nan 8.210 nan 0.000 0.466 21 L N 6.759 127.897 121.223 -0.142 0.000 2.276 21 L HA 0.498 4.838 4.340 -0.000 0.000 0.286 21 L C -0.222 176.535 176.870 -0.187 0.000 1.061 21 L CA -0.272 54.440 54.840 -0.213 0.000 0.807 21 L CB 1.147 43.037 42.059 -0.281 0.000 1.177 21 L HN 0.628 nan 8.230 nan 0.000 0.429 22 M N 5.879 125.354 119.600 -0.208 0.000 2.190 22 M HA 0.594 5.074 4.480 -0.000 0.000 0.312 22 M C -1.091 175.028 176.300 -0.302 0.000 0.990 22 M CA -0.528 54.675 55.300 -0.162 0.000 0.927 22 M CB 1.528 34.114 32.600 -0.023 0.000 1.571 22 M HN 0.408 nan 8.290 nan 0.000 0.427 23 V N 1.582 121.295 119.914 -0.335 0.000 3.182 23 V HA 1.131 5.251 4.120 -0.000 0.000 0.308 23 V C -0.516 175.197 176.094 -0.636 0.000 1.240 23 V CA -0.107 61.929 62.300 -0.440 0.000 1.063 23 V CB 1.426 32.959 31.823 -0.484 0.000 1.076 23 V HN 1.072 nan 8.190 nan 0.000 0.446 24 G N -0.156 108.267 108.800 -0.628 0.000 2.328 24 G HA2 0.419 4.379 3.960 -0.000 0.000 0.299 24 G HA3 0.419 4.379 3.960 -0.000 0.000 0.299 24 G C -1.284 173.425 174.900 -0.317 0.000 1.435 24 G CA -0.788 43.762 45.100 -0.915 0.000 0.865 24 G HN 1.073 nan 8.290 nan 0.000 0.601 25 L N 1.057 122.176 121.223 -0.174 0.000 2.503 25 L HA 0.176 4.516 4.340 -0.000 0.000 0.287 25 L C 0.950 177.794 176.870 -0.044 0.000 1.252 25 L CA -0.230 54.597 54.840 -0.022 0.000 0.835 25 L CB 0.131 42.207 42.059 0.028 0.000 1.099 25 L HN 0.810 nan 8.230 nan 0.000 0.516 26 D N 1.282 121.682 120.400 0.001 0.000 2.358 26 D HA 0.281 4.921 4.640 -0.000 0.000 0.244 26 D C 0.569 176.859 176.300 -0.017 0.000 1.163 26 D CA 0.158 54.153 54.000 -0.008 0.000 0.945 26 D CB 1.339 42.149 40.800 0.017 0.000 1.152 26 D HN 0.785 nan 8.370 nan 0.000 0.451 27 A N -0.203 122.601 122.820 -0.025 0.000 2.887 27 A HA -0.131 4.189 4.320 -0.000 0.000 0.257 27 A C 1.456 179.019 177.584 -0.035 0.000 1.372 27 A CA 1.413 53.434 52.037 -0.027 0.000 0.879 27 A CB -2.111 16.880 19.000 -0.015 0.000 1.082 27 A HN 1.153 nan 8.150 nan 0.000 0.703 28 A N -1.472 121.316 122.820 -0.053 0.000 1.878 28 A HA 0.492 4.812 4.320 -0.000 0.000 0.213 28 A C 2.373 179.923 177.584 -0.056 0.000 1.192 28 A CA 1.918 53.918 52.037 -0.062 0.000 0.619 28 A CB -0.218 18.716 19.000 -0.111 0.000 0.837 28 A HN 2.572 nan 8.150 nan 0.000 0.446 29 G N -1.482 107.281 108.800 -0.062 0.000 3.216 29 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.221 29 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.221 29 G C 0.652 175.513 174.900 -0.065 0.000 0.949 29 G CA 0.380 45.443 45.100 -0.061 0.000 0.952 29 G HN 0.320 nan 8.290 nan 0.000 0.657 30 K N 0.071 120.431 120.400 -0.066 0.000 2.097 30 K HA -0.006 4.314 4.320 -0.000 0.000 0.205 30 K C 2.398 178.962 176.600 -0.060 0.000 1.050 30 K CA 1.725 57.975 56.287 -0.062 0.000 0.938 30 K CB -0.094 32.356 32.500 -0.083 0.000 0.718 30 K HN 0.242 nan 8.250 nan 0.000 0.442 31 T N 0.705 115.224 114.554 -0.057 0.000 2.857 31 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 31 T C 1.884 176.565 174.700 -0.032 0.000 1.048 31 T CA 1.541 63.611 62.100 -0.051 0.000 1.139 31 T CB -0.290 68.542 68.868 -0.061 0.000 0.874 31 T HN 0.254 nan 8.240 nan 0.000 0.455 32 T N 2.564 117.096 114.554 -0.038 0.000 2.720 32 T HA -0.032 4.318 4.350 -0.000 0.000 0.268 32 T C 1.954 176.634 174.700 -0.032 0.000 1.037 32 T CA 1.042 63.134 62.100 -0.013 0.000 1.144 32 T CB -0.428 68.419 68.868 -0.036 0.000 0.864 32 T HN 0.349 nan 8.240 nan 0.000 0.444 33 I N 0.525 121.042 120.570 -0.088 0.000 2.252 33 I HA -0.090 4.080 4.170 -0.000 0.000 0.245 33 I C 2.388 178.391 176.117 -0.190 0.000 1.102 33 I CA 1.016 62.223 61.300 -0.155 0.000 1.385 33 I CB -0.429 37.481 38.000 -0.150 0.000 1.064 33 I HN 0.195 nan 8.210 nan 0.000 0.414 34 L N -0.361 120.776 121.223 -0.144 0.000 2.042 34 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 34 L C 2.728 179.504 176.870 -0.157 0.000 1.076 34 L CA 1.677 56.399 54.840 -0.196 0.000 0.749 34 L CB -0.654 41.334 42.059 -0.118 0.000 0.893 34 L HN 0.283 nan 8.230 nan 0.000 0.432 35 Y N 0.985 121.176 120.300 -0.182 0.000 2.242 35 Y HA -0.194 4.356 4.550 0.000 0.000 0.291 35 Y C 2.556 178.367 175.900 -0.149 0.000 1.137 35 Y CA 1.275 59.289 58.100 -0.143 0.000 1.181 35 Y CB -0.064 38.334 38.460 -0.102 0.000 0.989 35 Y HN -0.015 nan 8.280 nan 0.000 0.527 36 K N 0.273 120.540 120.400 -0.222 0.000 2.147 36 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 36 K C 2.027 178.431 176.600 -0.327 0.000 1.049 36 K CA 1.245 57.377 56.287 -0.258 0.000 0.936 36 K CB -0.596 31.799 32.500 -0.175 0.000 0.722 36 K HN 0.423 nan 8.250 nan 0.000 0.446 37 L N 0.540 121.480 121.223 -0.471 0.000 2.275 37 L HA -0.057 4.283 4.340 -0.000 0.000 0.215 37 L C 0.832 177.518 176.870 -0.307 0.000 1.119 37 L CA 0.554 55.031 54.840 -0.605 0.000 0.790 37 L CB -0.550 41.067 42.059 -0.736 0.000 0.919 37 L HN 0.204 nan 8.230 nan 0.000 0.443 38 K N -0.215 120.004 120.400 -0.303 0.000 3.016 38 K HA -0.199 4.121 4.320 -0.000 0.000 0.262 38 K C 0.767 177.248 176.600 -0.199 0.000 1.043 38 K CA 0.165 56.312 56.287 -0.234 0.000 0.761 38 K CB -1.327 31.079 32.500 -0.157 0.000 1.230 38 K HN 0.350 nan 8.250 nan 0.000 0.485 39 L N -1.091 119.976 121.223 -0.260 0.000 2.567 39 L HA 0.165 4.505 4.340 -0.000 0.000 0.225 39 L C 1.150 177.998 176.870 -0.035 0.000 1.119 39 L CA 0.522 55.186 54.840 -0.294 0.000 0.871 39 L CB 0.449 42.249 42.059 -0.432 0.000 1.036 39 L HN 0.483 nan 8.230 nan 0.000 0.459 40 G N -0.452 108.326 108.800 -0.036 0.000 2.327 40 G HA2 0.066 4.026 3.960 -0.000 0.000 0.291 40 G HA3 0.066 4.026 3.960 -0.000 0.000 0.291 40 G C -1.507 173.406 174.900 0.021 0.000 1.290 40 G CA -0.882 44.243 45.100 0.042 0.000 0.857 40 G HN -0.025 nan 8.290 nan 0.000 0.520 41 E N -0.156 120.073 120.200 0.048 0.000 2.373 41 E HA 0.311 4.661 4.350 -0.000 0.000 0.267 41 E C 0.097 176.725 176.600 0.046 0.000 1.032 41 E CA -0.059 56.374 56.400 0.054 0.000 0.889 41 E CB 1.390 31.120 29.700 0.051 0.000 0.984 41 E HN 0.339 nan 8.360 nan 0.000 0.425 42 I N 3.053 123.655 120.570 0.053 0.000 2.379 42 I HA 0.085 4.255 4.170 -0.000 0.000 0.290 42 I C -0.351 175.776 176.117 0.017 0.000 1.063 42 I CA -0.319 60.998 61.300 0.028 0.000 1.351 42 I CB 0.428 38.442 38.000 0.023 0.000 1.410 42 I HN 0.131 nan 8.210 nan 0.000 0.505 43 V N 5.582 125.506 119.914 0.016 0.000 2.531 43 V HA 0.292 4.412 4.120 -0.000 0.000 0.301 43 V C 0.166 176.260 176.094 -0.001 0.000 1.034 43 V CA -0.459 61.848 62.300 0.011 0.000 0.865 43 V CB 2.141 33.979 31.823 0.025 0.000 0.995 43 V HN 0.730 nan 8.190 nan 0.000 0.424 44 T N 3.951 118.497 114.554 -0.014 0.000 2.882 44 T HA 0.653 5.003 4.350 -0.000 0.000 0.287 44 T C 0.134 174.817 174.700 -0.028 0.000 0.992 44 T CA -0.338 61.742 62.100 -0.033 0.000 1.076 44 T CB 1.307 70.150 68.868 -0.041 0.000 0.961 44 T HN 0.922 nan 8.240 nan 0.000 0.490 45 T N -0.494 114.030 114.554 -0.051 0.000 2.896 45 T HA 0.731 5.081 4.350 -0.000 0.000 0.297 45 T C -0.744 173.905 174.700 -0.086 0.000 1.108 45 T CA -0.889 61.187 62.100 -0.040 0.000 1.004 45 T CB 1.053 69.919 68.868 -0.003 0.000 1.159 45 T HN 0.448 nan 8.240 nan 0.000 0.499 46 I N 2.493 123.037 120.570 -0.044 0.000 2.595 46 I HA 0.292 4.461 4.170 -0.000 0.000 0.275 46 I C -2.056 174.082 176.117 0.034 0.000 1.092 46 I CA -2.191 59.087 61.300 -0.037 0.000 1.145 46 I CB 1.871 39.866 38.000 -0.008 0.000 1.276 46 I HN 0.474 nan 8.210 nan 0.000 0.497 47 P HA -0.056 nan 4.420 nan 0.000 0.216 47 P C 0.445 177.843 177.300 0.163 0.000 1.153 47 P CA 1.225 64.425 63.100 0.166 0.000 0.844 47 P CB 0.190 32.080 31.700 0.316 0.000 0.787 48 T N -4.111 110.577 114.554 0.223 0.000 2.901 48 T HA 0.529 4.879 4.350 -0.000 0.000 0.293 48 T C -0.172 174.609 174.700 0.135 0.000 1.084 48 T CA -1.011 61.167 62.100 0.130 0.000 1.008 48 T CB 0.840 69.752 68.868 0.073 0.000 1.170 48 T HN -0.298 nan 8.240 nan 0.000 0.509 49 I N 2.031 122.646 120.570 0.075 0.000 2.752 49 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 49 I C 1.624 177.791 176.117 0.084 0.000 1.197 49 I CA 1.724 63.062 61.300 0.063 0.000 1.432 49 I CB 0.051 38.070 38.000 0.033 0.000 1.359 49 I HN 1.176 nan 8.210 nan 0.000 0.571 50 G N 5.101 113.953 108.800 0.087 0.000 2.148 50 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.254 50 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.254 50 G C 0.076 175.096 174.900 0.200 0.000 0.981 50 G CA -0.258 44.906 45.100 0.106 0.000 0.670 50 G HN 0.493 nan 8.290 nan 0.000 0.528 51 F N 1.941 121.886 119.950 -0.008 0.000 2.451 51 F HA 0.597 5.124 4.527 -0.000 0.000 0.367 51 F C -0.346 175.427 175.800 -0.044 0.000 1.100 51 F CA -2.444 55.536 58.000 -0.033 0.000 1.171 51 F CB 0.451 39.424 39.000 -0.044 0.000 1.405 51 F HN -0.042 nan 8.300 nan 0.000 0.482 52 N N 3.406 121.969 118.700 -0.228 0.000 2.422 52 N HA 0.409 5.149 4.740 -0.000 0.000 0.264 52 N C -1.029 174.225 175.510 -0.426 0.000 1.063 52 N CA -0.075 52.812 53.050 -0.272 0.000 0.959 52 N CB 1.921 40.343 38.487 -0.107 0.000 1.087 52 N HN 0.197 nan 8.380 nan 0.000 0.483 53 V N 2.520 122.177 119.914 -0.428 0.000 2.409 53 V HA 0.308 4.428 4.120 -0.000 0.000 0.291 53 V C -0.006 175.994 176.094 -0.156 0.000 1.020 53 V CA -0.756 61.319 62.300 -0.376 0.000 0.848 53 V CB 1.483 33.016 31.823 -0.483 0.000 0.990 53 V HN 0.558 nan 8.190 nan 0.000 0.430 54 E N 2.482 122.631 120.200 -0.085 0.000 2.214 54 E HA 0.721 5.071 4.350 -0.000 0.000 0.274 54 E C -0.892 175.706 176.600 -0.003 0.000 0.977 54 E CA -0.603 55.773 56.400 -0.040 0.000 0.827 54 E CB 2.065 31.742 29.700 -0.038 0.000 1.130 54 E HN 0.624 nan 8.360 nan 0.000 0.394 55 T N 1.109 115.676 114.554 0.022 0.000 3.109 55 T HA 0.235 4.585 4.350 -0.000 0.000 0.311 55 T C -0.870 173.870 174.700 0.067 0.000 1.011 55 T CA -0.615 61.524 62.100 0.066 0.000 1.026 55 T CB 1.174 70.095 68.868 0.090 0.000 1.047 55 T HN 0.132 nan 8.240 nan 0.000 0.448 56 V N 3.339 123.303 119.914 0.083 0.000 2.370 56 V HA 0.419 4.539 4.120 -0.000 0.000 0.279 56 V C 0.212 176.404 176.094 0.163 0.000 1.029 56 V CA -0.621 61.724 62.300 0.075 0.000 0.870 56 V CB 1.516 33.314 31.823 -0.040 0.000 0.984 56 V HN 0.778 nan 8.190 nan 0.000 0.451 57 E N 3.610 123.900 120.200 0.149 0.000 2.113 57 E HA 0.302 4.652 4.350 -0.000 0.000 0.273 57 E C -1.832 174.897 176.600 0.215 0.000 0.924 57 E CA -0.558 55.943 56.400 0.168 0.000 0.764 57 E CB 1.740 31.507 29.700 0.113 0.000 1.104 57 E HN 0.630 nan 8.360 nan 0.000 0.406 58 Y N 5.462 125.825 120.300 0.104 0.000 2.338 58 Y HA 0.189 4.739 4.550 -0.000 0.000 0.328 58 Y C 0.294 176.261 175.900 0.111 0.000 0.965 58 Y CA -0.371 57.786 58.100 0.097 0.000 1.208 58 Y CB 0.257 38.777 38.460 0.099 0.000 1.132 58 Y HN 0.579 nan 8.280 nan 0.000 0.469 59 K N 1.328 121.564 120.400 -0.274 0.000 1.898 59 K HA -0.335 3.985 4.320 -0.000 0.000 0.256 59 K C 0.834 177.429 176.600 -0.008 0.000 1.652 59 K CA 1.473 57.660 56.287 -0.167 0.000 0.589 59 K CB -0.874 31.523 32.500 -0.173 0.000 0.785 59 K HN 0.849 nan 8.250 nan 0.000 0.824 60 N N 2.092 120.816 118.700 0.039 0.000 2.520 60 N HA -0.052 4.687 4.740 -0.000 0.000 0.185 60 N C 0.841 176.393 175.510 0.070 0.000 1.068 60 N CA 1.181 54.265 53.050 0.056 0.000 0.911 60 N CB -0.370 38.154 38.487 0.063 0.000 0.961 60 N HN 0.368 nan 8.380 nan 0.000 0.446 61 I N 0.685 121.314 120.570 0.098 0.000 2.577 61 I HA 0.242 4.412 4.170 -0.000 0.000 0.300 61 I C 0.061 176.223 176.117 0.076 0.000 0.990 61 I CA -0.816 60.526 61.300 0.070 0.000 1.283 61 I CB 1.556 39.614 38.000 0.098 0.000 1.411 61 I HN 0.109 nan 8.210 nan 0.000 0.515 62 S N 3.860 119.546 115.700 -0.024 0.000 2.592 62 S HA 0.574 5.044 4.470 -0.000 0.000 0.275 62 S C -1.097 173.491 174.600 -0.021 0.000 1.169 62 S CA -0.824 57.425 58.200 0.082 0.000 0.958 62 S CB 0.749 64.009 63.200 0.099 0.000 1.095 62 S HN 0.282 nan 8.310 nan 0.000 0.471 63 F N 1.536 121.460 119.950 -0.045 0.000 2.399 63 F HA 0.706 5.233 4.527 0.000 0.000 0.334 63 F C 0.915 176.692 175.800 -0.039 0.000 1.097 63 F CA -0.408 57.553 58.000 -0.066 0.000 1.076 63 F CB 2.062 40.995 39.000 -0.111 0.000 1.162 63 F HN 0.609 nan 8.300 nan 0.000 0.495 64 T N 2.626 117.235 114.554 0.091 0.000 2.949 64 T HA 0.573 4.923 4.350 -0.000 0.000 0.300 64 T C -1.040 173.583 174.700 -0.128 0.000 0.988 64 T CA -0.555 61.555 62.100 0.017 0.000 0.993 64 T CB 1.386 70.293 68.868 0.065 0.000 0.984 64 T HN 0.283 nan 8.240 nan 0.000 0.442 65 V N 4.335 124.196 119.914 -0.087 0.000 2.680 65 V HA 0.883 5.003 4.120 -0.000 0.000 0.309 65 V C -1.108 174.977 176.094 -0.016 0.000 1.052 65 V CA -0.833 61.381 62.300 -0.144 0.000 0.908 65 V CB 1.680 33.454 31.823 -0.080 0.000 1.001 65 V HN 0.996 nan 8.190 nan 0.000 0.431 66 W N 1.699 122.870 121.300 -0.216 0.000 3.146 66 W HA 0.705 5.365 4.660 -0.000 0.000 0.319 66 W C -1.313 175.113 176.519 -0.154 0.000 1.258 66 W CA -0.895 56.316 57.345 -0.223 0.000 1.189 66 W CB 0.519 29.802 29.460 -0.294 0.000 1.412 66 W HN 0.405 nan 8.180 nan 0.000 0.567 67 D N 1.561 122.107 120.400 0.243 0.000 2.283 67 D HA 0.447 5.087 4.640 -0.000 0.000 0.248 67 D C -0.069 176.425 176.300 0.323 0.000 1.072 67 D CA -0.169 53.935 54.000 0.172 0.000 0.929 67 D CB 1.917 42.788 40.800 0.119 0.000 1.182 67 D HN 0.521 nan 8.370 nan 0.000 0.433 68 V N -3.116 116.950 119.914 0.253 0.000 3.040 68 V HA 0.971 5.091 4.120 -0.000 0.000 0.312 68 V C -0.035 176.225 176.094 0.276 0.000 1.115 68 V CA -0.739 61.788 62.300 0.379 0.000 0.998 68 V CB 1.585 33.654 31.823 0.411 0.000 1.042 68 V HN 0.848 nan 8.190 nan 0.000 0.433 69 G N 0.144 109.119 108.800 0.291 0.000 3.220 69 G HA2 0.516 4.476 3.960 -0.000 0.000 0.636 69 G HA3 0.516 4.476 3.960 -0.000 0.000 0.636 69 G C 0.471 175.467 174.900 0.160 0.000 1.226 69 G CA -0.113 45.105 45.100 0.198 0.000 1.177 69 G HN 2.761 nan 8.290 nan 0.000 0.527 70 G N 1.048 109.925 108.800 0.130 0.000 2.326 70 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.286 70 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.286 70 G C 0.447 175.397 174.900 0.083 0.000 1.096 70 G CA 0.824 45.977 45.100 0.089 0.000 1.003 70 G HN 1.554 nan 8.290 nan 0.000 0.503 71 Q N 0.676 120.524 119.800 0.080 0.000 2.436 71 Q HA -0.048 4.292 4.340 -0.000 0.000 0.326 71 Q C 1.903 177.907 176.000 0.007 0.000 1.079 71 Q CA 1.169 57.002 55.803 0.049 0.000 1.049 71 Q CB 0.270 28.960 28.738 -0.080 0.000 1.047 71 Q HN 0.768 nan 8.270 nan 0.000 0.386 72 D N 4.462 124.899 120.400 0.062 0.000 2.323 72 D HA -0.288 4.352 4.640 -0.000 0.000 0.271 72 D C 0.934 177.243 176.300 0.015 0.000 1.395 72 D CA 1.539 55.575 54.000 0.060 0.000 1.158 72 D CB -0.105 40.756 40.800 0.102 0.000 1.976 72 D HN 0.582 nan 8.370 nan 0.000 0.644 73 K N 0.421 120.817 120.400 -0.006 0.000 2.079 73 K HA 0.272 4.592 4.320 -0.000 0.000 0.214 73 K C 0.703 177.260 176.600 -0.070 0.000 1.024 73 K CA 0.295 56.565 56.287 -0.030 0.000 0.948 73 K CB 0.362 32.847 32.500 -0.025 0.000 0.830 73 K HN 0.509 nan 8.250 nan 0.000 0.452 74 I N 0.212 120.725 120.570 -0.096 0.000 2.758 74 I HA 0.249 4.419 4.170 -0.000 0.000 0.283 74 I C -2.218 173.760 176.117 -0.231 0.000 1.566 74 I CA -0.669 60.534 61.300 -0.162 0.000 1.084 74 I CB 1.633 39.546 38.000 -0.144 0.000 1.469 74 I HN 0.184 nan 8.210 nan 0.000 0.422 75 R N 7.710 127.986 120.500 -0.373 0.000 2.659 75 R HA 0.588 4.928 4.340 -0.000 0.000 0.290 75 R C -3.143 172.755 176.300 -0.671 0.000 1.253 75 R CA -1.613 54.242 56.100 -0.408 0.000 1.010 75 R CB 1.651 31.788 30.300 -0.271 0.000 1.236 75 R HN 0.293 nan 8.270 nan 0.000 0.413 76 P HA 0.278 nan 4.420 nan 0.000 0.266 76 P C 0.207 177.311 177.300 -0.326 0.000 1.567 76 P CA -0.542 62.102 63.100 -0.760 0.000 1.077 76 P CB 0.764 31.939 31.700 -0.874 0.000 1.396 77 L N -1.742 119.344 121.223 -0.229 0.000 2.645 77 L HA 0.207 4.547 4.340 -0.000 0.000 0.235 77 L C 0.836 177.784 176.870 0.131 0.000 1.150 77 L CA -0.011 54.800 54.840 -0.048 0.000 0.911 77 L CB -0.582 41.459 42.059 -0.030 0.000 1.077 77 L HN 0.153 nan 8.230 nan 0.000 0.438 78 W N 1.476 122.563 121.300 -0.355 0.000 2.308 78 W HA -0.188 4.472 4.660 -0.000 0.000 0.301 78 W C 2.494 178.573 176.519 -0.733 0.000 1.220 78 W CA 0.971 58.070 57.345 -0.411 0.000 1.240 78 W CB -0.667 28.532 29.460 -0.435 0.000 1.142 78 W HN 0.247 nan 8.180 nan 0.000 0.521 79 R N -1.428 118.868 120.500 -0.339 0.000 2.115 79 R HA -0.105 4.235 4.340 -0.000 0.000 0.230 79 R C 1.769 178.032 176.300 -0.062 0.000 1.111 79 R CA 1.304 57.225 56.100 -0.298 0.000 0.976 79 R CB -1.021 29.249 30.300 -0.050 0.000 0.870 79 R HN 0.194 nan 8.270 nan 0.000 0.445 80 H N -1.788 117.217 119.070 -0.108 0.000 2.559 80 H HA 0.005 4.561 4.556 -0.000 0.000 0.273 80 H C 0.555 175.759 175.328 -0.207 0.000 1.000 80 H CA 0.999 56.965 56.048 -0.137 0.000 1.195 80 H CB 0.218 29.866 29.762 -0.191 0.000 1.368 80 H HN 0.222 nan 8.280 nan 0.000 0.592 81 Y N -2.001 118.400 120.300 0.169 0.000 2.389 81 Y HA -0.025 4.525 4.550 -0.000 0.000 0.292 81 Y C 1.360 177.505 175.900 0.409 0.000 1.117 81 Y CA 0.204 58.488 58.100 0.308 0.000 1.195 81 Y CB 0.025 38.802 38.460 0.528 0.000 1.076 81 Y HN 0.163 nan 8.280 nan 0.000 0.548 82 F N 0.646 120.810 119.950 0.357 0.000 2.365 82 F HA -0.151 4.376 4.527 -0.000 0.000 0.300 82 F C 2.054 177.926 175.800 0.121 0.000 1.090 82 F CA 0.329 58.465 58.000 0.227 0.000 1.408 82 F CB -1.328 37.809 39.000 0.229 0.000 1.060 82 F HN 0.166 nan 8.300 nan 0.000 0.534 83 Q N 0.770 120.722 119.800 0.254 0.000 1.914 83 Q HA -0.265 4.075 4.340 -0.000 0.000 0.222 83 Q C 1.171 177.231 176.000 0.101 0.000 1.031 83 Q CA 2.127 57.992 55.803 0.104 0.000 0.886 83 Q CB -0.487 28.250 28.738 -0.002 0.000 0.982 83 Q HN 0.402 nan 8.270 nan 0.000 0.417 84 N N -0.181 118.575 118.700 0.094 0.000 2.466 84 N HA 0.023 4.762 4.740 -0.000 0.000 0.251 84 N C -1.019 174.537 175.510 0.075 0.000 1.164 84 N CA 0.160 53.251 53.050 0.068 0.000 0.888 84 N CB 0.409 38.926 38.487 0.051 0.000 1.177 84 N HN -0.063 nan 8.380 nan 0.000 0.498 85 T N 1.516 116.129 114.554 0.099 0.000 2.738 85 T HA 0.139 4.489 4.350 -0.000 0.000 0.298 85 T C 1.119 175.837 174.700 0.030 0.000 0.962 85 T CA -0.539 61.602 62.100 0.068 0.000 0.972 85 T CB 1.114 70.040 68.868 0.097 0.000 0.928 85 T HN 0.295 nan 8.240 nan 0.000 0.474 86 Q N 2.235 122.041 119.800 0.010 0.000 2.378 86 Q HA 0.231 4.571 4.340 -0.000 0.000 0.216 86 Q C 0.853 176.854 176.000 0.001 0.000 0.892 86 Q CA -0.156 55.649 55.803 0.005 0.000 0.931 86 Q CB 0.796 29.536 28.738 0.004 0.000 1.086 86 Q HN 0.580 nan 8.270 nan 0.000 0.528 87 G N 1.777 110.571 108.800 -0.011 0.000 2.590 87 G HA2 0.537 4.497 3.960 -0.000 0.000 0.310 87 G HA3 0.537 4.497 3.960 -0.000 0.000 0.310 87 G C -1.938 172.949 174.900 -0.022 0.000 1.347 87 G CA -0.555 44.548 45.100 0.005 0.000 0.963 87 G HN 0.095 nan 8.290 nan 0.000 0.494 88 L N 3.021 124.242 121.223 -0.003 0.000 2.349 88 L HA 0.696 5.036 4.340 -0.000 0.000 0.278 88 L C -0.753 176.109 176.870 -0.013 0.000 0.996 88 L CA -0.725 54.093 54.840 -0.036 0.000 0.825 88 L CB 1.247 43.272 42.059 -0.057 0.000 1.243 88 L HN 0.439 nan 8.230 nan 0.000 0.412 89 I N 4.725 125.269 120.570 -0.044 0.000 2.359 89 I HA 0.313 4.483 4.170 -0.000 0.000 0.294 89 I C -1.044 175.061 176.117 -0.020 0.000 0.987 89 I CA -0.391 60.860 61.300 -0.082 0.000 1.225 89 I CB 1.420 39.351 38.000 -0.115 0.000 1.366 89 I HN 0.533 nan 8.210 nan 0.000 0.466 90 F N 6.865 126.726 119.950 -0.148 0.000 2.375 90 F HA 0.471 4.998 4.527 0.000 0.000 0.361 90 F C -0.279 175.497 175.800 -0.040 0.000 1.117 90 F CA -0.607 57.334 58.000 -0.098 0.000 1.037 90 F CB 1.096 40.037 39.000 -0.098 0.000 1.192 90 F HN 0.059 nan 8.300 nan 0.000 0.452 91 V N 6.528 126.309 119.914 -0.221 0.000 2.498 91 V HA 0.453 4.573 4.120 -0.000 0.000 0.279 91 V C -0.312 175.688 176.094 -0.157 0.000 1.048 91 V CA -0.610 61.658 62.300 -0.053 0.000 0.967 91 V CB 1.134 32.950 31.823 -0.012 0.000 0.988 91 V HN 0.486 nan 8.190 nan 0.000 0.473 92 V N 2.971 122.893 119.914 0.013 0.000 2.604 92 V HA 0.401 4.521 4.120 -0.000 0.000 0.305 92 V C -0.274 175.832 176.094 0.020 0.000 1.043 92 V CA -0.776 61.546 62.300 0.036 0.000 0.888 92 V CB 2.099 33.998 31.823 0.128 0.000 0.995 92 V HN 0.839 nan 8.190 nan 0.000 0.429 93 D N 2.256 122.661 120.400 0.008 0.000 2.352 93 D HA 0.174 4.814 4.640 -0.000 0.000 0.245 93 D C 1.046 177.355 176.300 0.015 0.000 1.224 93 D CA 0.190 54.193 54.000 0.004 0.000 0.879 93 D CB 1.555 42.354 40.800 -0.002 0.000 1.057 93 D HN 0.549 nan 8.370 nan 0.000 0.491 94 S N 3.260 118.968 115.700 0.012 0.000 2.453 94 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 94 S C 1.626 176.231 174.600 0.009 0.000 1.005 94 S CA 0.202 58.409 58.200 0.013 0.000 0.949 94 S CB 0.037 63.242 63.200 0.009 0.000 0.774 94 S HN 0.507 nan 8.310 nan 0.000 0.510 95 N N 1.883 120.586 118.700 0.005 0.000 2.396 95 N HA -0.071 4.669 4.740 -0.000 0.000 0.180 95 N C 0.020 175.534 175.510 0.006 0.000 1.028 95 N CA 0.638 53.690 53.050 0.003 0.000 0.893 95 N CB -0.144 38.343 38.487 -0.000 0.000 0.967 95 N HN 0.118 nan 8.380 nan 0.000 0.440 96 D N 0.654 121.060 120.400 0.010 0.000 2.631 96 D HA 0.077 4.717 4.640 -0.000 0.000 0.227 96 D C 0.759 177.069 176.300 0.016 0.000 1.146 96 D CA -0.235 53.773 54.000 0.013 0.000 1.009 96 D CB -0.001 40.808 40.800 0.015 0.000 1.057 96 D HN 0.200 nan 8.370 nan 0.000 0.509 97 R N 1.358 121.866 120.500 0.013 0.000 2.241 97 R HA -0.125 4.215 4.340 -0.000 0.000 0.224 97 R C 0.971 177.280 176.300 0.015 0.000 1.101 97 R CA 0.699 56.807 56.100 0.012 0.000 0.995 97 R CB -0.171 30.134 30.300 0.009 0.000 0.870 97 R HN 0.307 nan 8.270 nan 0.000 0.463 98 E N 1.217 121.427 120.200 0.016 0.000 2.028 98 E HA -0.022 4.328 4.350 -0.000 0.000 0.190 98 E C 1.448 178.062 176.600 0.022 0.000 0.984 98 E CA 0.912 57.322 56.400 0.017 0.000 0.800 98 E CB 0.000 29.709 29.700 0.015 0.000 0.758 98 E HN 0.230 nan 8.360 nan 0.000 0.448 99 R N 0.646 121.163 120.500 0.028 0.000 2.480 99 R HA 0.156 4.496 4.340 -0.000 0.000 0.277 99 R C 1.514 177.843 176.300 0.048 0.000 1.008 99 R CA -0.048 56.075 56.100 0.039 0.000 1.090 99 R CB 0.377 30.703 30.300 0.042 0.000 1.234 99 R HN 0.061 nan 8.270 nan 0.000 0.549 100 V N 2.111 122.048 119.914 0.038 0.000 2.453 100 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 100 V C 1.327 177.442 176.094 0.036 0.000 1.048 100 V CA 2.111 64.436 62.300 0.040 0.000 1.049 100 V CB -0.133 31.704 31.823 0.025 0.000 0.672 100 V HN 0.472 nan 8.190 nan 0.000 0.457 101 N N -0.017 118.698 118.700 0.025 0.000 2.459 101 N HA -0.148 4.592 4.740 -0.000 0.000 0.181 101 N C 1.652 177.177 175.510 0.024 0.000 1.046 101 N CA 1.360 54.418 53.050 0.014 0.000 0.904 101 N CB -0.411 38.081 38.487 0.009 0.000 0.964 101 N HN 0.685 nan 8.380 nan 0.000 0.444 102 E N 0.060 120.288 120.200 0.047 0.000 2.230 102 E HA 0.120 4.469 4.350 -0.000 0.000 0.192 102 E C 1.611 178.276 176.600 0.108 0.000 0.987 102 E CA 0.442 56.883 56.400 0.068 0.000 0.841 102 E CB -0.010 29.733 29.700 0.072 0.000 0.783 102 E HN 0.429 nan 8.360 nan 0.000 0.481 103 A N 1.473 124.376 122.820 0.138 0.000 1.968 103 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 103 A C 2.111 179.720 177.584 0.042 0.000 1.169 103 A CA 1.251 53.446 52.037 0.262 0.000 0.638 103 A CB -0.444 18.776 19.000 0.367 0.000 0.812 103 A HN 0.193 nan 8.150 nan 0.000 0.446 104 R N -0.006 120.479 120.500 -0.025 0.000 2.094 104 R HA -0.203 4.137 4.340 -0.000 0.000 0.239 104 R C 1.959 178.190 176.300 -0.115 0.000 1.137 104 R CA 2.033 58.064 56.100 -0.116 0.000 0.943 104 R CB -0.276 29.982 30.300 -0.070 0.000 0.850 104 R HN 0.467 nan 8.270 nan 0.000 0.433 105 E N 0.628 120.808 120.200 -0.033 0.000 2.023 105 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 105 E C 1.962 178.569 176.600 0.011 0.000 1.003 105 E CA 1.338 57.735 56.400 -0.005 0.000 0.809 105 E CB -0.322 29.398 29.700 0.033 0.000 0.755 105 E HN 0.446 nan 8.360 nan 0.000 0.449 106 E N 0.691 120.937 120.200 0.075 0.000 2.153 106 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 106 E C 2.206 178.818 176.600 0.020 0.000 0.988 106 E CA 0.324 56.822 56.400 0.164 0.000 0.811 106 E CB -0.355 29.551 29.700 0.344 0.000 0.746 106 E HN 0.143 nan 8.360 nan 0.000 0.466 107 L N 0.267 121.289 121.223 -0.334 0.000 2.027 107 L HA -0.102 4.238 4.340 -0.000 0.000 0.206 107 L C 2.070 178.767 176.870 -0.288 0.000 1.074 107 L CA 1.531 55.980 54.840 -0.651 0.000 0.745 107 L CB -0.392 41.073 42.059 -0.991 0.000 0.898 107 L HN 0.003 nan 8.230 nan 0.000 0.433 108 M N -0.825 118.659 119.600 -0.193 0.000 2.229 108 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 108 M C 2.441 178.717 176.300 -0.041 0.000 1.063 108 M CA 1.369 56.602 55.300 -0.112 0.000 1.114 108 M CB -1.197 31.350 32.600 -0.088 0.000 1.387 108 M HN 0.204 nan 8.290 nan 0.000 0.420 109 R N -0.422 120.081 120.500 0.005 0.000 2.096 109 R HA -0.015 4.325 4.340 -0.000 0.000 0.235 109 R C 2.237 178.595 176.300 0.096 0.000 1.127 109 R CA 1.338 57.479 56.100 0.068 0.000 0.968 109 R CB -0.129 30.245 30.300 0.122 0.000 0.861 109 R HN 0.341 nan 8.270 nan 0.000 0.440 110 M N -0.325 119.322 119.600 0.078 0.000 2.334 110 M HA -0.045 4.435 4.480 -0.000 0.000 0.266 110 M C 1.903 178.175 176.300 -0.046 0.000 1.082 110 M CA 1.211 56.543 55.300 0.053 0.000 1.141 110 M CB -0.033 32.588 32.600 0.035 0.000 1.380 110 M HN 0.156 nan 8.290 nan 0.000 0.440 111 L N -0.101 121.088 121.223 -0.057 0.000 2.156 111 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 111 L C 2.626 179.483 176.870 -0.022 0.000 1.095 111 L CA 0.608 55.412 54.840 -0.060 0.000 0.770 111 L CB -0.817 41.194 42.059 -0.080 0.000 0.914 111 L HN 0.238 nan 8.230 nan 0.000 0.439 112 A N -0.875 121.943 122.820 -0.003 0.000 2.225 112 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 112 A C 0.961 178.571 177.584 0.044 0.000 1.164 112 A CA 0.768 52.817 52.037 0.021 0.000 0.710 112 A CB -0.369 18.647 19.000 0.026 0.000 0.780 112 A HN 0.217 nan 8.150 nan 0.000 0.473 113 E N 0.431 120.658 120.200 0.044 0.000 2.313 113 E HA 0.113 4.463 4.350 -0.000 0.000 0.276 113 E C -0.172 176.468 176.600 0.066 0.000 1.031 113 E CA -0.293 56.160 56.400 0.088 0.000 0.857 113 E CB 0.794 30.549 29.700 0.091 0.000 1.040 113 E HN 0.259 nan 8.360 nan 0.000 0.408 114 D N 1.519 121.982 120.400 0.104 0.000 2.234 114 D HA -0.094 4.546 4.640 -0.000 0.000 0.205 114 D C 0.900 177.250 176.300 0.084 0.000 0.962 114 D CA 0.600 54.648 54.000 0.079 0.000 0.855 114 D CB 0.501 41.346 40.800 0.075 0.000 0.951 114 D HN 0.356 nan 8.370 nan 0.000 0.500 115 E N 0.190 120.472 120.200 0.136 0.000 2.502 115 E HA 0.060 4.410 4.350 -0.000 0.000 0.194 115 E C 1.033 177.675 176.600 0.070 0.000 1.062 115 E CA 0.037 56.518 56.400 0.135 0.000 0.867 115 E CB 0.382 30.228 29.700 0.243 0.000 0.888 115 E HN 0.343 nan 8.360 nan 0.000 0.510 116 L N 0.199 121.421 121.223 -0.001 0.000 2.965 116 L HA 0.209 4.549 4.340 -0.000 0.000 0.254 116 L C 1.545 178.401 176.870 -0.022 0.000 1.220 116 L CA -0.327 54.474 54.840 -0.065 0.000 1.023 116 L CB 0.288 42.220 42.059 -0.212 0.000 1.355 116 L HN -0.235 nan 8.230 nan 0.000 0.545 117 R N 1.077 121.582 120.500 0.008 0.000 2.081 117 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 117 R C 1.244 177.560 176.300 0.028 0.000 1.131 117 R CA 1.418 57.530 56.100 0.020 0.000 0.960 117 R CB -0.319 29.995 30.300 0.023 0.000 0.856 117 R HN 0.510 nan 8.270 nan 0.000 0.436 118 D N -0.579 119.835 120.400 0.023 0.000 2.407 118 D HA 0.138 4.778 4.640 -0.000 0.000 0.208 118 D C 0.109 176.423 176.300 0.024 0.000 1.083 118 D CA -0.077 53.939 54.000 0.026 0.000 0.844 118 D CB 0.148 40.959 40.800 0.018 0.000 0.967 118 D HN -0.018 nan 8.370 nan 0.000 0.506 119 A N 1.559 124.388 122.820 0.016 0.000 2.546 119 A HA 0.245 4.565 4.320 -0.000 0.000 0.243 119 A C 0.540 178.151 177.584 0.045 0.000 1.063 119 A CA -0.136 51.910 52.037 0.015 0.000 0.757 119 A CB 0.460 19.451 19.000 -0.015 0.000 0.991 119 A HN 0.044 nan 8.150 nan 0.000 0.503 120 V N 3.382 123.333 119.914 0.061 0.000 2.649 120 V HA 0.251 4.371 4.120 -0.000 0.000 0.292 120 V C 0.227 176.435 176.094 0.190 0.000 1.055 120 V CA -0.240 62.141 62.300 0.135 0.000 1.023 120 V CB 1.108 32.985 31.823 0.090 0.000 0.992 120 V HN 0.769 nan 8.190 nan 0.000 0.480 121 L N 5.774 127.163 121.223 0.277 0.000 2.296 121 L HA 0.669 5.009 4.340 -0.000 0.000 0.286 121 L C -0.811 176.194 176.870 0.225 0.000 1.023 121 L CA -0.216 54.748 54.840 0.207 0.000 0.812 121 L CB 1.411 43.554 42.059 0.140 0.000 1.223 121 L HN 0.628 nan 8.230 nan 0.000 0.421 122 L N 6.584 127.851 121.223 0.074 0.000 2.349 122 L HA 0.655 4.995 4.340 -0.000 0.000 0.278 122 L C -1.281 175.461 176.870 -0.213 0.000 0.996 122 L CA -0.369 54.402 54.840 -0.114 0.000 0.825 122 L CB 1.891 43.859 42.059 -0.151 0.000 1.243 122 L HN 0.367 nan 8.230 nan 0.000 0.412 123 V N 5.538 125.337 119.914 -0.192 0.000 2.370 123 V HA 0.399 4.519 4.120 -0.000 0.000 0.283 123 V C -0.437 175.605 176.094 -0.087 0.000 1.023 123 V CA -0.340 61.895 62.300 -0.108 0.000 0.857 123 V CB 0.873 32.668 31.823 -0.047 0.000 0.985 123 V HN 0.513 nan 8.190 nan 0.000 0.443 124 F N 3.426 123.379 119.950 0.005 0.000 2.375 124 F HA 0.561 5.088 4.527 -0.000 0.000 0.362 124 F C 0.876 176.662 175.800 -0.023 0.000 1.129 124 F CA -1.087 56.900 58.000 -0.021 0.000 1.154 124 F CB 0.967 39.957 39.000 -0.016 0.000 1.205 124 F HN 0.558 nan 8.300 nan 0.000 0.513 125 A N 4.172 127.090 122.820 0.163 0.000 2.437 125 A HA 0.340 4.660 4.320 -0.000 0.000 0.303 125 A C 0.208 177.821 177.584 0.047 0.000 1.324 125 A CA -0.291 51.792 52.037 0.077 0.000 0.983 125 A CB -0.502 18.517 19.000 0.032 0.000 1.142 125 A HN 0.702 nan 8.150 nan 0.000 0.541 126 N N 1.188 119.907 118.700 0.031 0.000 2.502 126 N HA 0.388 5.128 4.740 -0.000 0.000 0.280 126 N C -0.380 175.119 175.510 -0.019 0.000 1.223 126 N CA -0.417 52.623 53.050 -0.016 0.000 0.966 126 N CB 0.500 38.969 38.487 -0.030 0.000 1.203 126 N HN 0.489 nan 8.380 nan 0.000 0.565 127 K N 0.025 120.406 120.400 -0.033 0.000 3.162 127 K HA -0.176 4.144 4.320 -0.000 0.000 0.268 127 K C -0.091 176.499 176.600 -0.017 0.000 1.062 127 K CA 0.145 56.417 56.287 -0.024 0.000 0.769 127 K CB -1.039 31.450 32.500 -0.018 0.000 1.274 127 K HN 0.574 nan 8.250 nan 0.000 0.478 128 Q N 0.680 120.468 119.800 -0.019 0.000 2.245 128 Q HA -0.106 4.233 4.340 -0.000 0.000 0.201 128 Q C 1.679 177.673 176.000 -0.010 0.000 0.955 128 Q CA 1.873 57.668 55.803 -0.012 0.000 0.870 128 Q CB -0.024 28.706 28.738 -0.012 0.000 0.945 128 Q HN 0.655 nan 8.270 nan 0.000 0.461 129 D N -0.222 120.170 120.400 -0.013 0.000 2.309 129 D HA -0.135 4.505 4.640 -0.000 0.000 0.212 129 D C 0.637 176.932 176.300 -0.008 0.000 0.968 129 D CA 0.224 54.218 54.000 -0.011 0.000 0.882 129 D CB -0.215 40.578 40.800 -0.013 0.000 0.918 129 D HN 0.184 nan 8.370 nan 0.000 0.503 130 L N 0.445 121.663 121.223 -0.009 0.000 2.439 130 L HA 0.132 4.472 4.340 -0.000 0.000 0.269 130 L C -1.214 175.654 176.870 -0.004 0.000 1.179 130 L CA -1.476 53.360 54.840 -0.007 0.000 0.828 130 L CB 0.913 42.968 42.059 -0.007 0.000 1.106 130 L HN -0.225 nan 8.230 nan 0.000 0.467 131 P HA -0.045 nan 4.420 nan 0.000 0.218 131 P C 0.838 178.138 177.300 -0.000 0.000 1.152 131 P CA 1.018 64.117 63.100 -0.002 0.000 0.826 131 P CB 0.188 31.887 31.700 -0.001 0.000 0.790 132 N N -0.445 118.254 118.700 -0.000 0.000 2.521 132 N HA 0.071 4.811 4.740 -0.000 0.000 0.188 132 N C 0.037 175.548 175.510 0.002 0.000 1.146 132 N CA -0.344 52.706 53.050 0.001 0.000 0.893 132 N CB -0.060 38.428 38.487 0.002 0.000 0.975 132 N HN 0.007 nan 8.380 nan 0.000 0.451 133 A N 1.352 124.172 122.820 0.001 0.000 2.545 133 A HA 0.042 4.362 4.320 -0.000 0.000 0.253 133 A C 0.532 178.118 177.584 0.002 0.000 1.074 133 A CA 0.132 52.169 52.037 0.001 0.000 0.760 133 A CB -0.032 18.967 19.000 -0.001 0.000 1.005 133 A HN 0.301 nan 8.150 nan 0.000 0.506 134 M N 3.287 122.889 119.600 0.004 0.000 2.248 134 M HA -0.001 4.479 4.480 -0.000 0.000 0.345 134 M C 0.810 177.112 176.300 0.003 0.000 1.243 134 M CA -0.095 55.208 55.300 0.004 0.000 1.090 134 M CB 0.054 32.657 32.600 0.005 0.000 1.683 134 M HN 0.917 nan 8.290 nan 0.000 0.450 135 N N 2.681 121.383 118.700 0.003 0.000 2.354 135 N HA 0.217 4.957 4.740 -0.000 0.000 0.246 135 N C 0.637 176.147 175.510 -0.000 0.000 1.285 135 N CA 0.055 53.106 53.050 0.002 0.000 0.925 135 N CB 0.281 38.771 38.487 0.005 0.000 1.174 135 N HN 0.683 nan 8.380 nan 0.000 0.478 136 A N 0.149 122.966 122.820 -0.005 0.000 1.978 136 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 136 A C 2.154 179.733 177.584 -0.007 0.000 1.170 136 A CA 2.164 54.192 52.037 -0.015 0.000 0.636 136 A CB -1.462 17.519 19.000 -0.031 0.000 0.810 136 A HN 0.898 nan 8.150 nan 0.000 0.448 137 A N 0.492 123.316 122.820 0.007 0.000 1.969 137 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 137 A C 1.927 179.523 177.584 0.020 0.000 1.169 137 A CA 1.562 53.613 52.037 0.025 0.000 0.635 137 A CB -0.421 18.598 19.000 0.031 0.000 0.810 137 A HN 0.784 nan 8.150 nan 0.000 0.445 138 E N -0.753 119.451 120.200 0.008 0.000 2.452 138 E HA 0.038 4.387 4.350 -0.000 0.000 0.197 138 E C 1.364 177.958 176.600 -0.010 0.000 1.022 138 E CA 0.041 56.443 56.400 0.003 0.000 0.890 138 E CB -0.115 29.588 29.700 0.005 0.000 0.918 138 E HN 0.422 nan 8.360 nan 0.000 0.496 139 I N 2.590 123.151 120.570 -0.015 0.000 2.202 139 I HA -0.174 3.996 4.170 -0.000 0.000 0.242 139 I C 2.173 178.250 176.117 -0.067 0.000 1.091 139 I CA 1.367 62.650 61.300 -0.028 0.000 1.368 139 I CB -1.398 36.591 38.000 -0.018 0.000 1.058 139 I HN 0.120 nan 8.210 nan 0.000 0.410 140 T N 0.417 114.926 114.554 -0.075 0.000 2.684 140 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 140 T C 1.635 176.271 174.700 -0.107 0.000 1.036 140 T CA 1.812 63.830 62.100 -0.136 0.000 1.148 140 T CB -0.352 68.466 68.868 -0.082 0.000 0.863 140 T HN 0.225 nan 8.240 nan 0.000 0.436 141 D N 0.637 121.017 120.400 -0.033 0.000 2.092 141 D HA -0.080 4.560 4.640 -0.000 0.000 0.193 141 D C 2.256 178.533 176.300 -0.039 0.000 0.994 141 D CA 0.976 54.970 54.000 -0.011 0.000 0.828 141 D CB 0.016 40.821 40.800 0.008 0.000 0.963 141 D HN 0.100 nan 8.370 nan 0.000 0.450 142 K N -0.129 120.245 120.400 -0.043 0.000 2.217 142 K HA 0.062 4.382 4.320 -0.000 0.000 0.202 142 K C 1.903 178.462 176.600 -0.070 0.000 1.051 142 K CA 0.251 56.513 56.287 -0.041 0.000 0.952 142 K CB -0.049 32.436 32.500 -0.024 0.000 0.736 142 K HN 0.308 nan 8.250 nan 0.000 0.453 143 L N -0.018 121.139 121.223 -0.111 0.000 2.558 143 L HA 0.078 4.418 4.340 -0.000 0.000 0.225 143 L C 0.729 177.477 176.870 -0.204 0.000 1.128 143 L CA 0.497 55.236 54.840 -0.168 0.000 0.868 143 L CB -0.557 41.372 42.059 -0.217 0.000 1.006 143 L HN 0.309 nan 8.230 nan 0.000 0.454 144 G N 0.781 109.481 108.800 -0.168 0.000 2.273 144 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.280 144 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.280 144 G C 0.853 175.597 174.900 -0.260 0.000 1.047 144 G CA 0.298 45.304 45.100 -0.157 0.000 0.869 144 G HN 0.350 nan 8.290 nan 0.000 0.502 145 L N -1.714 119.261 121.223 -0.414 0.000 2.156 145 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 145 L C 2.345 178.819 176.870 -0.660 0.000 1.095 145 L CA 1.374 55.718 54.840 -0.827 0.000 0.770 145 L CB -0.203 41.096 42.059 -1.267 0.000 0.914 145 L HN 0.489 nan 8.230 nan 0.000 0.439 146 H N -1.227 117.718 119.070 -0.207 0.000 2.546 146 H HA -0.070 4.486 4.556 -0.000 0.000 0.277 146 H C 2.207 177.559 175.328 0.039 0.000 1.004 146 H CA 0.844 56.935 56.048 0.072 0.000 1.231 146 H CB 0.416 30.239 29.762 0.101 0.000 1.382 146 H HN 0.281 nan 8.280 nan 0.000 0.580 147 S N 0.143 115.875 115.700 0.053 0.000 2.593 147 S HA 0.062 4.531 4.470 -0.000 0.000 0.217 147 S C 0.505 175.108 174.600 0.006 0.000 0.966 147 S CA -0.304 57.913 58.200 0.029 0.000 0.914 147 S CB -0.130 63.065 63.200 -0.009 0.000 0.776 147 S HN 0.210 nan 8.310 nan 0.000 0.523 148 L N 3.666 124.877 121.223 -0.020 0.000 2.385 148 L HA 0.388 4.728 4.340 -0.000 0.000 0.285 148 L C 0.067 177.019 176.870 0.136 0.000 1.125 148 L CA -0.438 54.408 54.840 0.009 0.000 0.890 148 L CB 0.030 42.007 42.059 -0.136 0.000 1.251 148 L HN 0.116 nan 8.230 nan 0.000 0.445 149 R N 2.746 123.268 120.500 0.038 0.000 2.404 149 R HA 0.314 4.654 4.340 -0.000 0.000 0.291 149 R C 0.453 176.683 176.300 -0.117 0.000 1.025 149 R CA -0.669 55.352 56.100 -0.132 0.000 0.991 149 R CB 0.549 30.666 30.300 -0.306 0.000 1.053 149 R HN 0.540 nan 8.270 nan 0.000 0.479 150 H N -1.544 117.593 119.070 0.112 0.000 3.433 150 H HA -0.162 4.394 4.556 -0.000 0.000 0.197 150 H C -0.058 175.330 175.328 0.099 0.000 1.059 150 H CA 1.052 57.151 56.048 0.085 0.000 1.185 150 H CB -0.689 29.109 29.762 0.059 0.000 1.106 150 H HN 0.526 nan 8.280 nan 0.000 0.329 151 R N 1.304 121.934 120.500 0.216 0.000 2.599 151 R HA 0.376 4.716 4.340 -0.000 0.000 0.295 151 R C -0.301 176.167 176.300 0.280 0.000 0.963 151 R CA -0.690 55.547 56.100 0.228 0.000 0.883 151 R CB 1.189 31.618 30.300 0.216 0.000 1.171 151 R HN -0.013 nan 8.270 nan 0.000 0.450 152 N N 5.296 124.132 118.700 0.227 0.000 2.401 152 N HA 0.149 4.889 4.740 -0.000 0.000 0.255 152 N C -1.311 174.471 175.510 0.454 0.000 1.110 152 N CA -0.255 52.934 53.050 0.231 0.000 0.949 152 N CB 0.494 39.048 38.487 0.112 0.000 1.110 152 N HN 0.497 nan 8.380 nan 0.000 0.490 153 W N 3.734 125.216 121.300 0.302 0.000 3.032 153 W HA 0.588 5.248 4.660 -0.000 0.000 0.341 153 W C -1.876 174.647 176.519 0.006 0.000 1.202 153 W CA -0.998 56.457 57.345 0.183 0.000 1.132 153 W CB 0.686 30.159 29.460 0.023 0.000 1.465 153 W HN 0.345 nan 8.180 nan 0.000 0.576 154 Y N 2.082 122.330 120.300 -0.087 0.000 2.409 154 Y HA 0.498 5.048 4.550 -0.000 0.000 0.321 154 Y C -1.887 173.868 175.900 -0.242 0.000 1.209 154 Y CA -1.611 56.128 58.100 -0.602 0.000 1.086 154 Y CB 1.401 38.650 38.460 -2.019 0.000 1.320 154 Y HN 0.542 nan 8.280 nan 0.000 0.440 155 I N 5.604 125.870 120.570 -0.507 0.000 2.404 155 I HA 0.547 4.717 4.170 -0.000 0.000 0.293 155 I C -1.384 174.344 176.117 -0.648 0.000 0.992 155 I CA -0.489 60.568 61.300 -0.405 0.000 1.149 155 I CB 1.245 39.167 38.000 -0.130 0.000 1.315 155 I HN 0.740 nan 8.210 nan 0.000 0.446 156 Q N 6.253 125.856 119.800 -0.328 0.000 2.309 156 Q HA 0.622 4.962 4.340 -0.000 0.000 0.270 156 Q C -1.155 174.883 176.000 0.063 0.000 1.023 156 Q CA -0.557 55.161 55.803 -0.142 0.000 0.758 156 Q CB 1.989 30.789 28.738 0.104 0.000 1.247 156 Q HN 0.764 nan 8.270 nan 0.000 0.455 157 A N 3.302 126.123 122.820 0.003 0.000 2.492 157 A HA 0.578 4.898 4.320 -0.000 0.000 0.254 157 A C -0.090 177.500 177.584 0.010 0.000 1.091 157 A CA 0.545 52.592 52.037 0.015 0.000 0.768 157 A CB -0.134 18.864 19.000 -0.003 0.000 1.028 157 A HN 0.812 nan 8.150 nan 0.000 0.498 158 T N -1.368 113.169 114.554 -0.028 0.000 2.883 158 T HA 0.562 4.912 4.350 -0.000 0.000 0.296 158 T C -0.736 173.912 174.700 -0.088 0.000 1.117 158 T CA -0.614 61.422 62.100 -0.108 0.000 1.006 158 T CB 1.384 70.067 68.868 -0.308 0.000 1.191 158 T HN 1.437 nan 8.240 nan 0.000 0.508 159 C N 1.734 120.978 119.300 -0.093 0.000 2.660 159 C HA 0.790 5.250 4.460 -0.000 0.000 0.336 159 C C 1.540 176.476 174.990 -0.090 0.000 1.058 159 C CA 0.070 59.043 59.018 -0.074 0.000 1.368 159 C CB -0.657 27.059 27.740 -0.040 0.000 1.884 159 C HN 1.182 nan 8.230 nan 0.000 0.454 160 A N 3.615 126.366 122.820 -0.114 0.000 2.067 160 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 160 A C 2.079 179.620 177.584 -0.072 0.000 1.158 160 A CA 2.259 54.220 52.037 -0.126 0.000 0.661 160 A CB -0.549 18.365 19.000 -0.143 0.000 0.801 160 A HN 1.147 nan 8.150 nan 0.000 0.452 161 T N -1.311 113.214 114.554 -0.048 0.000 2.770 161 T HA -0.158 4.192 4.350 -0.000 0.000 0.263 161 T C 2.138 176.829 174.700 -0.015 0.000 1.039 161 T CA 1.846 63.932 62.100 -0.024 0.000 1.142 161 T CB -0.898 67.958 68.868 -0.020 0.000 0.868 161 T HN 0.667 nan 8.240 nan 0.000 0.435 162 S N 1.120 116.809 115.700 -0.018 0.000 2.406 162 S HA 0.322 4.792 4.470 -0.000 0.000 0.228 162 S C 2.108 176.707 174.600 -0.003 0.000 1.020 162 S CA 0.831 59.025 58.200 -0.010 0.000 0.965 162 S CB -0.844 62.350 63.200 -0.010 0.000 0.798 162 S HN 1.396 nan 8.310 nan 0.000 0.488 163 G N 0.937 109.728 108.800 -0.014 0.000 2.179 163 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 163 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 163 G C -0.274 174.642 174.900 0.026 0.000 0.990 163 G CA 0.010 45.114 45.100 0.007 0.000 0.646 163 G HN 0.661 nan 8.290 nan 0.000 0.517 164 D N 0.542 120.943 120.400 0.001 0.000 2.349 164 D HA 0.482 5.122 4.640 -0.000 0.000 0.266 164 D C 1.426 177.726 176.300 0.000 0.000 1.293 164 D CA 1.738 55.746 54.000 0.013 0.000 0.926 164 D CB -0.293 40.508 40.800 0.001 0.000 1.090 164 D HN 1.305 nan 8.370 nan 0.000 0.502 165 G N 2.866 111.699 108.800 0.056 0.000 2.260 165 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.179 165 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.179 165 G C 1.118 176.085 174.900 0.112 0.000 1.002 165 G CA 0.205 45.346 45.100 0.070 0.000 0.677 165 G HN 0.485 nan 8.290 nan 0.000 0.486 166 L N -0.640 120.646 121.223 0.106 0.000 2.068 166 L HA 0.116 4.456 4.340 -0.000 0.000 0.204 166 L C 2.352 179.509 176.870 0.478 0.000 1.076 166 L CA 1.494 56.417 54.840 0.138 0.000 0.753 166 L CB -0.606 41.458 42.059 0.008 0.000 0.910 166 L HN 0.256 nan 8.230 nan 0.000 0.439 167 Y N 1.727 122.326 120.300 0.498 0.000 2.081 167 Y HA -0.339 4.211 4.550 -0.000 0.000 0.280 167 Y C 2.462 178.529 175.900 0.279 0.000 1.163 167 Y CA 2.175 60.491 58.100 0.359 0.000 1.135 167 Y CB -0.061 38.410 38.460 0.018 0.000 0.970 167 Y HN 0.186 nan 8.280 nan 0.000 0.498 168 E N -0.807 119.577 120.200 0.308 0.000 2.047 168 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 168 E C 2.481 179.266 176.600 0.307 0.000 0.987 168 E CA 1.245 57.804 56.400 0.266 0.000 0.799 168 E CB -0.850 29.016 29.700 0.278 0.000 0.752 168 E HN 0.560 nan 8.360 nan 0.000 0.449 169 G N 0.575 109.622 108.800 0.412 0.000 2.422 169 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 169 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 169 G C 1.472 176.633 174.900 0.433 0.000 1.146 169 G CA 0.501 45.907 45.100 0.511 0.000 0.769 169 G HN 0.134 nan 8.290 nan 0.000 0.547 170 L N 0.087 121.543 121.223 0.388 0.000 2.375 170 L HA 0.076 4.416 4.340 -0.000 0.000 0.215 170 L C 2.405 179.330 176.870 0.092 0.000 1.108 170 L CA 0.864 55.906 54.840 0.337 0.000 0.830 170 L CB -0.123 42.206 42.059 0.452 0.000 0.959 170 L HN 0.228 nan 8.230 nan 0.000 0.457 171 D N -0.130 120.236 120.400 -0.057 0.000 2.084 171 D HA -0.295 4.345 4.640 -0.000 0.000 0.194 171 D C 2.003 178.288 176.300 -0.025 0.000 0.990 171 D CA 1.565 55.456 54.000 -0.182 0.000 0.826 171 D CB -0.171 40.487 40.800 -0.237 0.000 0.971 171 D HN 0.289 nan 8.370 nan 0.000 0.453 172 W N 0.601 121.819 121.300 -0.136 0.000 2.332 172 W HA -0.229 4.431 4.660 -0.000 0.000 0.321 172 W C 2.193 178.620 176.519 -0.153 0.000 1.219 172 W CA 1.818 59.035 57.345 -0.214 0.000 1.277 172 W CB -0.771 28.450 29.460 -0.399 0.000 1.161 172 W HN 0.173 nan 8.180 nan 0.000 0.476 173 L N 0.736 122.214 121.223 0.425 0.000 2.043 173 L HA -0.256 4.083 4.340 -0.000 0.000 0.212 173 L C 2.674 179.508 176.870 -0.060 0.000 1.075 173 L CA 2.708 57.692 54.840 0.240 0.000 0.752 173 L CB -1.301 40.981 42.059 0.373 0.000 0.891 173 L HN 0.101 nan 8.230 nan 0.000 0.432 174 S N -0.761 114.879 115.700 -0.099 0.000 2.399 174 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 174 S C 1.814 176.279 174.600 -0.225 0.000 1.022 174 S CA 1.286 59.350 58.200 -0.226 0.000 0.983 174 S CB -0.432 62.528 63.200 -0.401 0.000 0.803 174 S HN 0.608 nan 8.310 nan 0.000 0.480 175 N N 1.576 120.114 118.700 -0.269 0.000 2.013 175 N HA -0.098 4.642 4.740 -0.000 0.000 0.195 175 N C 1.912 177.223 175.510 -0.332 0.000 1.051 175 N CA 1.557 54.426 53.050 -0.301 0.000 0.851 175 N CB -0.687 37.576 38.487 -0.374 0.000 1.044 175 N HN 0.446 nan 8.380 nan 0.000 0.422 176 Q N 0.675 120.176 119.800 -0.500 0.000 2.112 176 Q HA -0.089 4.251 4.340 -0.000 0.000 0.206 176 Q C 2.424 178.279 176.000 -0.241 0.000 0.987 176 Q CA 0.987 56.526 55.803 -0.440 0.000 0.858 176 Q CB -0.813 27.557 28.738 -0.613 0.000 0.905 176 Q HN 0.460 nan 8.270 nan 0.000 0.420 177 L N 0.139 121.252 121.223 -0.182 0.000 2.017 177 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 177 L C 3.097 179.921 176.870 -0.077 0.000 1.073 177 L CA 1.921 56.707 54.840 -0.091 0.000 0.745 177 L CB -0.867 41.170 42.059 -0.035 0.000 0.894 177 L HN 0.236 nan 8.230 nan 0.000 0.432 178 R N 0.576 121.020 120.500 -0.092 0.000 2.073 178 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 178 R C 1.760 178.015 176.300 -0.075 0.000 1.134 178 R CA 2.092 58.151 56.100 -0.067 0.000 0.952 178 R CB -1.937 28.316 30.300 -0.078 0.000 0.850 178 R HN 0.569 nan 8.270 nan 0.000 0.433 179 N N -0.403 118.230 118.700 -0.113 0.000 2.381 179 N HA -0.142 4.598 4.740 -0.000 0.000 0.182 179 N C 1.773 177.233 175.510 -0.084 0.000 1.025 179 N CA 1.256 54.242 53.050 -0.107 0.000 0.888 179 N CB 0.090 38.486 38.487 -0.152 0.000 0.965 179 N HN 0.683 nan 8.380 nan 0.000 0.438 180 Q N -0.020 119.731 119.800 -0.080 0.000 1.957 180 Q HA 0.202 4.542 4.340 -0.000 0.000 0.251 180 Q C 0.195 176.171 176.000 -0.040 0.000 0.973 180 Q CA 0.349 56.117 55.803 -0.059 0.000 0.862 180 Q CB 0.398 29.099 28.738 -0.061 0.000 0.962 180 Q HN -0.069 nan 8.270 nan 0.000 0.473 181 K N 0.000 120.381 120.400 -0.032 0.000 2.780 181 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 181 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 181 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543