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 3mka_1_O DATA FIRST_RESID 7 DATA SEQUENCE ISPEQAMRER SELARKGIAR AKSVVALAYA GGVLFVAENP SRSLQKISEL DATA SEQUENCE YDRVGFAAAG KFNEFDNLRR GGIQFADTRG YAYDRRDVTG RQLANVYAQT DATA SEQUENCE LGTIFTEQAK PYEVELCVAE VAHYGETKRP ELYRITYDGS IADEPHFVVM DATA SEQUENCE GGTTEPIANA LKESYAENAS LTDALRIAVA ALRAGSXXXX XXXXXXXGVA DATA SEQUENCE SLEVAVLDAN RPRRAFRRIT GSALQALLV 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.118 176.117 0.002 0.000 1.063 7 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 7 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 8 S N 7.695 123.396 115.700 0.002 0.000 2.422 8 S HA 0.502 4.972 4.470 -0.000 0.000 0.308 8 S C -1.843 172.762 174.600 0.007 0.000 1.097 8 S CA -1.184 57.019 58.200 0.006 0.000 1.099 8 S CB 1.441 64.645 63.200 0.007 0.000 0.976 8 S HN 0.458 nan 8.310 nan 0.000 0.471 9 P HA -0.101 nan 4.420 nan 0.000 0.216 9 P C 1.034 178.350 177.300 0.027 0.000 1.153 9 P CA 1.166 64.276 63.100 0.017 0.000 0.848 9 P CB 0.165 31.878 31.700 0.021 0.000 0.787 10 E N 0.193 120.410 120.200 0.027 0.000 2.051 10 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 10 E C 2.394 179.015 176.600 0.035 0.000 0.991 10 E CA 0.997 57.418 56.400 0.035 0.000 0.799 10 E CB -0.377 29.340 29.700 0.029 0.000 0.748 10 E HN 0.367 nan 8.360 nan 0.000 0.449 11 Q N 0.838 120.652 119.800 0.024 0.000 2.084 11 Q HA -0.178 4.161 4.340 -0.000 0.000 0.202 11 Q C 2.166 178.175 176.000 0.016 0.000 0.978 11 Q CA 1.490 57.305 55.803 0.019 0.000 0.844 11 Q CB -0.145 28.600 28.738 0.011 0.000 0.898 11 Q HN 0.221 nan 8.270 nan 0.000 0.426 12 A N 1.079 123.903 122.820 0.008 0.000 1.902 12 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 12 A C 2.145 179.724 177.584 -0.007 0.000 1.181 12 A CA 1.581 53.611 52.037 -0.011 0.000 0.623 12 A CB -0.492 18.494 19.000 -0.024 0.000 0.818 12 A HN 0.445 nan 8.150 nan 0.000 0.443 13 M N -0.536 119.084 119.600 0.033 0.000 2.086 13 M HA -0.150 4.330 4.480 -0.000 0.000 0.261 13 M C 2.273 178.649 176.300 0.127 0.000 1.067 13 M CA 1.633 56.992 55.300 0.098 0.000 1.116 13 M CB -1.028 31.653 32.600 0.134 0.000 1.348 13 M HN 0.444 nan 8.290 nan 0.000 0.407 14 R N -0.045 120.507 120.500 0.087 0.000 2.073 14 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 14 R C 2.118 178.458 176.300 0.068 0.000 1.134 14 R CA 1.025 57.176 56.100 0.085 0.000 0.952 14 R CB -0.361 29.973 30.300 0.056 0.000 0.850 14 R HN 0.375 nan 8.270 nan 0.000 0.433 15 E N 0.933 121.154 120.200 0.034 0.000 2.051 15 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 15 E C 2.067 178.672 176.600 0.009 0.000 0.991 15 E CA 1.246 57.654 56.400 0.013 0.000 0.799 15 E CB -0.156 29.540 29.700 -0.007 0.000 0.748 15 E HN 0.361 nan 8.360 nan 0.000 0.449 16 R N 0.368 120.862 120.500 -0.010 0.000 2.081 16 R HA -0.044 4.295 4.340 -0.000 0.000 0.235 16 R C 2.631 178.994 176.300 0.105 0.000 1.131 16 R CA 1.297 57.367 56.100 -0.050 0.000 0.960 16 R CB -0.436 29.673 30.300 -0.319 0.000 0.856 16 R HN 0.006 nan 8.270 nan 0.000 0.436 17 S N 0.567 116.424 115.700 0.261 0.000 2.368 17 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 17 S C 1.743 176.373 174.600 0.049 0.000 1.030 17 S CA 1.166 59.555 58.200 0.314 0.000 0.999 17 S CB -0.013 63.404 63.200 0.362 0.000 0.844 17 S HN 0.276 nan 8.310 nan 0.000 0.459 18 E N 1.065 121.294 120.200 0.047 0.000 2.051 18 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 18 E C 2.199 178.773 176.600 -0.043 0.000 0.991 18 E CA 0.913 57.315 56.400 0.003 0.000 0.799 18 E CB -0.638 29.071 29.700 0.014 0.000 0.748 18 E HN 0.509 nan 8.360 nan 0.000 0.449 19 L N 0.706 121.905 121.223 -0.040 0.000 2.046 19 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 19 L C 2.422 179.230 176.870 -0.103 0.000 1.077 19 L CA 1.619 56.427 54.840 -0.053 0.000 0.747 19 L CB -0.283 41.755 42.059 -0.036 0.000 0.896 19 L HN 0.060 nan 8.230 nan 0.000 0.432 20 A N -0.006 122.701 122.820 -0.189 0.000 1.902 20 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 20 A C 2.434 179.787 177.584 -0.385 0.000 1.181 20 A CA 1.754 53.585 52.037 -0.343 0.000 0.623 20 A CB -0.667 17.909 19.000 -0.707 0.000 0.818 20 A HN 0.524 nan 8.150 nan 0.000 0.443 21 R N -0.093 120.169 120.500 -0.395 0.000 2.081 21 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 21 R C 2.082 178.331 176.300 -0.085 0.000 1.131 21 R CA 1.828 57.810 56.100 -0.197 0.000 0.960 21 R CB -0.221 30.028 30.300 -0.085 0.000 0.856 21 R HN 0.533 nan 8.270 nan 0.000 0.436 22 K N -0.868 119.489 120.400 -0.072 0.000 2.057 22 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 22 K C 2.057 178.641 176.600 -0.025 0.000 1.049 22 K CA 1.354 57.620 56.287 -0.034 0.000 0.931 22 K CB -0.280 32.204 32.500 -0.026 0.000 0.714 22 K HN 0.344 nan 8.250 nan 0.000 0.440 23 G N 1.472 110.250 108.800 -0.037 0.000 2.418 23 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 23 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 23 G C 1.511 176.416 174.900 0.007 0.000 1.158 23 G CA 0.713 45.806 45.100 -0.013 0.000 0.771 23 G HN 0.124 nan 8.290 nan 0.000 0.545 24 I N 1.380 121.951 120.570 0.000 0.000 2.133 24 I HA -0.150 4.020 4.170 -0.000 0.000 0.238 24 I C 3.330 179.464 176.117 0.027 0.000 1.074 24 I CA 0.985 62.302 61.300 0.029 0.000 1.342 24 I CB -0.414 37.611 38.000 0.042 0.000 1.053 24 I HN 0.228 nan 8.210 nan 0.000 0.404 25 A N 0.794 123.624 122.820 0.017 0.000 1.997 25 A HA -0.285 4.035 4.320 -0.000 0.000 0.221 25 A C 2.325 179.920 177.584 0.019 0.000 1.172 25 A CA 2.075 54.123 52.037 0.019 0.000 0.645 25 A CB -0.808 18.199 19.000 0.013 0.000 0.813 25 A HN 0.478 nan 8.150 nan 0.000 0.454 26 R N -0.723 119.788 120.500 0.018 0.000 2.335 26 R HA 0.393 4.733 4.340 -0.000 0.000 0.223 26 R C 0.268 176.585 176.300 0.029 0.000 0.940 26 R CA 0.552 56.664 56.100 0.019 0.000 1.086 26 R CB -0.300 30.008 30.300 0.014 0.000 1.073 26 R HN 0.452 nan 8.270 nan 0.000 0.504 27 A N 0.756 123.598 122.820 0.038 0.000 2.330 27 A HA 0.426 4.746 4.320 -0.000 0.000 0.329 27 A C -0.745 176.867 177.584 0.048 0.000 1.135 27 A CA -0.830 51.239 52.037 0.053 0.000 0.817 27 A CB 0.946 19.994 19.000 0.079 0.000 1.269 27 A HN 0.311 nan 8.150 nan 0.000 0.469 28 K N 0.543 120.977 120.400 0.057 0.000 2.455 28 K HA 0.266 4.586 4.320 -0.000 0.000 0.269 28 K C -0.018 176.603 176.600 0.035 0.000 0.972 28 K CA 0.397 56.711 56.287 0.045 0.000 0.938 28 K CB 0.270 32.803 32.500 0.056 0.000 0.931 28 K HN 0.570 nan 8.250 nan 0.000 0.507 29 S N 0.429 116.144 115.700 0.026 0.000 2.593 29 S HA 0.551 5.021 4.470 -0.000 0.000 0.297 29 S C -0.857 173.753 174.600 0.016 0.000 1.112 29 S CA -0.943 57.268 58.200 0.018 0.000 1.043 29 S CB 1.524 64.735 63.200 0.018 0.000 1.054 29 S HN 0.318 nan 8.310 nan 0.000 0.516 30 V N 1.796 121.718 119.914 0.012 0.000 2.841 30 V HA 0.774 4.894 4.120 -0.000 0.000 0.310 30 V C -0.652 175.472 176.094 0.049 0.000 1.090 30 V CA -0.933 61.384 62.300 0.028 0.000 0.930 30 V CB 1.537 33.359 31.823 -0.002 0.000 1.014 30 V HN 0.757 nan 8.190 nan 0.000 0.425 31 V N -0.121 119.838 119.914 0.075 0.000 2.876 31 V HA 1.075 5.195 4.120 -0.000 0.000 0.312 31 V C -0.266 175.879 176.094 0.086 0.000 1.085 31 V CA -0.822 61.523 62.300 0.075 0.000 0.945 31 V CB 1.702 33.546 31.823 0.036 0.000 1.017 31 V HN 1.553 nan 8.190 nan 0.000 0.428 32 A N 4.468 127.321 122.820 0.056 0.000 2.398 32 A HA 0.974 5.294 4.320 -0.000 0.000 0.301 32 A C -1.098 176.474 177.584 -0.021 0.000 1.041 32 A CA -0.594 51.385 52.037 -0.097 0.000 0.711 32 A CB 1.533 20.457 19.000 -0.126 0.000 1.240 32 A HN 2.122 nan 8.150 nan 0.000 0.420 33 L N -0.222 120.978 121.223 -0.038 0.000 2.434 33 L HA 0.975 5.315 4.340 -0.000 0.000 0.260 33 L C -0.002 176.956 176.870 0.146 0.000 0.983 33 L CA -0.819 54.093 54.840 0.119 0.000 0.820 33 L CB 1.193 43.388 42.059 0.227 0.000 1.361 33 L HN 1.024 nan 8.230 nan 0.000 0.410 34 A N 1.638 124.578 122.820 0.201 0.000 2.407 34 A HA 0.655 4.975 4.320 -0.000 0.000 0.248 34 A C -0.724 177.070 177.584 0.350 0.000 1.082 34 A CA 0.465 52.623 52.037 0.203 0.000 0.785 34 A CB -0.093 18.994 19.000 0.145 0.000 1.020 34 A HN 1.433 nan 8.150 nan 0.000 0.489 35 Y N -2.344 118.005 120.300 0.082 0.000 2.725 35 Y HA 0.584 5.134 4.550 -0.000 0.000 0.333 35 Y C 0.763 176.679 175.900 0.027 0.000 1.242 35 Y CA -0.340 57.792 58.100 0.053 0.000 1.059 35 Y CB 0.737 39.213 38.460 0.026 0.000 1.306 35 Y HN 0.746 nan 8.280 nan 0.000 0.454 36 A N 1.157 123.998 122.820 0.035 0.000 1.933 36 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 36 A C 1.978 179.328 177.584 -0.391 0.000 1.175 36 A CA 2.139 54.120 52.037 -0.094 0.000 0.628 36 A CB -1.662 17.371 19.000 0.055 0.000 0.814 36 A HN 1.343 nan 8.150 nan 0.000 0.444 37 G N -1.897 106.381 108.800 -0.871 0.000 2.448 37 G HA2 0.300 4.260 3.960 -0.000 0.000 0.219 37 G HA3 0.300 4.260 3.960 -0.000 0.000 0.219 37 G C 1.115 175.291 174.900 -1.208 0.000 1.127 37 G CA 1.267 45.782 45.100 -0.976 0.000 0.766 37 G HN 1.631 nan 8.290 nan 0.000 0.552 38 G N -1.677 106.116 108.800 -1.678 0.000 2.145 38 G HA2 0.012 3.972 3.960 -0.000 0.000 0.203 38 G HA3 0.012 3.972 3.960 -0.000 0.000 0.203 38 G C -0.835 173.837 174.900 -0.379 0.000 1.096 38 G CA -0.085 44.614 45.100 -0.669 0.000 1.282 38 G HN 0.740 nan 8.290 nan 0.000 0.474 39 V N 1.373 121.262 119.914 -0.042 0.000 2.495 39 V HA 0.744 4.864 4.120 -0.000 0.000 0.298 39 V C -0.492 175.653 176.094 0.085 0.000 1.031 39 V CA -0.512 61.812 62.300 0.040 0.000 0.871 39 V CB 1.461 33.217 31.823 -0.112 0.000 0.988 39 V HN 0.919 nan 8.190 nan 0.000 0.432 40 L N 5.080 126.291 121.223 -0.020 0.000 2.329 40 L HA 0.716 5.056 4.340 -0.000 0.000 0.279 40 L C -1.319 175.360 176.870 -0.320 0.000 1.014 40 L CA 0.086 54.858 54.840 -0.112 0.000 0.814 40 L CB 1.381 43.367 42.059 -0.122 0.000 1.257 40 L HN 0.455 nan 8.230 nan 0.000 0.424 41 F N 4.853 124.840 119.950 0.061 0.000 2.427 41 F HA 0.648 5.174 4.527 -0.000 0.000 0.348 41 F C -0.398 175.417 175.800 0.024 0.000 1.125 41 F CA -0.645 57.389 58.000 0.056 0.000 0.989 41 F CB 1.922 40.978 39.000 0.093 0.000 1.165 41 F HN 0.123 nan 8.300 nan 0.000 0.442 42 V N 2.947 122.973 119.914 0.186 0.000 2.577 42 V HA 0.898 5.017 4.120 -0.000 0.000 0.303 42 V C -0.579 175.571 176.094 0.093 0.000 1.042 42 V CA -0.868 61.496 62.300 0.106 0.000 0.872 42 V CB 1.546 33.395 31.823 0.042 0.000 0.998 42 V HN 0.859 nan 8.190 nan 0.000 0.423 43 A N 2.948 125.814 122.820 0.077 0.000 2.475 43 A HA 0.742 5.062 4.320 -0.000 0.000 0.301 43 A C -0.619 176.992 177.584 0.045 0.000 1.059 43 A CA -0.626 51.445 52.037 0.056 0.000 0.710 43 A CB 1.611 20.642 19.000 0.053 0.000 1.288 43 A HN 0.819 nan 8.150 nan 0.000 0.408 44 E N 1.775 121.996 120.200 0.036 0.000 2.180 44 E HA 0.212 4.562 4.350 -0.000 0.000 0.283 44 E C -1.048 175.575 176.600 0.039 0.000 1.061 44 E CA -0.155 56.263 56.400 0.031 0.000 0.861 44 E CB 0.336 30.050 29.700 0.024 0.000 1.056 44 E HN 0.506 nan 8.360 nan 0.000 0.407 45 N N 6.102 124.825 118.700 0.038 0.000 2.558 45 N HA 0.234 4.974 4.740 -0.000 0.000 0.285 45 N C -2.431 173.096 175.510 0.028 0.000 1.112 45 N CA -1.874 51.202 53.050 0.043 0.000 0.857 45 N CB 1.798 40.321 38.487 0.061 0.000 1.376 45 N HN 0.219 nan 8.380 nan 0.000 0.526 46 P HA -0.037 nan 4.420 nan 0.000 0.217 46 P C 0.378 177.679 177.300 0.001 0.000 1.151 46 P CA 0.717 63.822 63.100 0.008 0.000 0.828 46 P CB 0.223 31.925 31.700 0.003 0.000 0.788 47 S N -0.281 115.415 115.700 -0.006 0.000 2.563 47 S HA -0.001 4.469 4.470 -0.000 0.000 0.284 47 S C 1.445 176.041 174.600 -0.007 0.000 1.331 47 S CA -0.197 57.990 58.200 -0.023 0.000 1.047 47 S CB 0.371 63.535 63.200 -0.059 0.000 0.859 47 S HN 0.104 nan 8.310 nan 0.000 0.514 48 R N 1.573 122.065 120.500 -0.013 0.000 2.254 48 R HA 0.283 4.623 4.340 -0.000 0.000 0.193 48 R C 1.412 177.716 176.300 0.006 0.000 0.929 48 R CA 0.469 56.571 56.100 0.002 0.000 1.038 48 R CB -0.191 30.108 30.300 0.000 0.000 1.009 48 R HN 0.449 nan 8.270 nan 0.000 0.512 49 S N 0.845 116.534 115.700 -0.017 0.000 2.512 49 S HA 0.320 4.790 4.470 -0.000 0.000 0.216 49 S C 0.259 174.843 174.600 -0.027 0.000 1.006 49 S CA -0.340 57.850 58.200 -0.015 0.000 0.915 49 S CB 0.316 63.496 63.200 -0.033 0.000 0.824 49 S HN 0.107 nan 8.310 nan 0.000 0.497 50 L N 3.956 125.134 121.223 -0.075 0.000 2.280 50 L HA 0.459 4.799 4.340 -0.000 0.000 0.287 50 L C 0.128 177.061 176.870 0.106 0.000 1.023 50 L CA -0.772 53.995 54.840 -0.121 0.000 0.819 50 L CB 0.764 42.535 42.059 -0.480 0.000 1.212 50 L HN 0.152 nan 8.230 nan 0.000 0.420 51 Q N 3.442 123.415 119.800 0.288 0.000 2.260 51 Q HA 0.355 4.695 4.340 -0.000 0.000 0.238 51 Q C -0.645 175.636 176.000 0.468 0.000 0.948 51 Q CA -0.418 55.577 55.803 0.319 0.000 0.895 51 Q CB 2.215 31.121 28.738 0.280 0.000 1.218 51 Q HN 0.646 nan 8.270 nan 0.000 0.470 52 K N 0.911 121.483 120.400 0.286 0.000 2.521 52 K HA 0.423 4.743 4.320 -0.000 0.000 0.213 52 K C -0.205 176.377 176.600 -0.031 0.000 1.223 52 K CA 0.021 56.387 56.287 0.131 0.000 1.013 52 K CB 1.040 33.564 32.500 0.040 0.000 1.017 52 K HN 0.514 nan 8.250 nan 0.000 0.591 53 I N 0.857 121.472 120.570 0.076 0.000 2.466 53 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 53 I C -0.690 175.513 176.117 0.144 0.000 1.026 53 I CA -0.562 60.737 61.300 -0.001 0.000 1.078 53 I CB 2.212 40.217 38.000 0.008 0.000 1.249 53 I HN -0.133 nan 8.210 nan 0.000 0.429 54 S N 3.285 118.995 115.700 0.018 0.000 2.638 54 S HA 0.317 4.787 4.470 -0.000 0.000 0.274 54 S C -1.075 173.043 174.600 -0.803 0.000 1.157 54 S CA -0.738 57.303 58.200 -0.266 0.000 0.826 54 S CB 2.435 65.596 63.200 -0.066 0.000 1.139 54 S HN 0.680 nan 8.310 nan 0.000 0.474 55 E N 0.969 120.445 120.200 -1.206 0.000 2.313 55 E HA 0.375 4.725 4.350 -0.000 0.000 0.276 55 E C -0.136 176.274 176.600 -0.317 0.000 1.031 55 E CA -0.319 55.521 56.400 -0.934 0.000 0.857 55 E CB 0.481 29.717 29.700 -0.773 0.000 1.040 55 E HN 0.541 nan 8.360 nan 0.000 0.408 56 L N 3.389 124.552 121.223 -0.101 0.000 2.435 56 L HA 0.246 4.586 4.340 -0.000 0.000 0.195 56 L C 0.180 177.157 176.870 0.179 0.000 1.072 56 L CA 0.090 54.948 54.840 0.029 0.000 0.833 56 L CB 0.291 42.418 42.059 0.113 0.000 1.081 56 L HN 0.612 nan 8.230 nan 0.000 0.485 57 Y N -0.654 119.657 120.300 0.018 0.000 2.889 57 Y HA 0.163 4.713 4.550 -0.000 0.000 0.317 57 Y C 0.653 176.597 175.900 0.073 0.000 1.414 57 Y CA -1.074 57.054 58.100 0.048 0.000 1.091 57 Y CB 0.577 39.081 38.460 0.074 0.000 1.358 57 Y HN -0.063 nan 8.280 nan 0.000 0.487 58 D N 0.413 120.680 120.400 -0.223 0.000 2.177 58 D HA -0.195 4.444 4.640 -0.000 0.000 0.189 58 D C 0.803 177.153 176.300 0.085 0.000 1.002 58 D CA 1.964 55.920 54.000 -0.073 0.000 0.845 58 D CB 0.027 40.801 40.800 -0.043 0.000 0.960 58 D HN 0.405 nan 8.370 nan 0.000 0.447 59 R N -0.086 120.486 120.500 0.120 0.000 2.633 59 R HA 0.294 4.633 4.340 -0.000 0.000 0.348 59 R C -0.532 175.860 176.300 0.154 0.000 1.100 59 R CA -0.060 56.094 56.100 0.090 0.000 1.068 59 R CB 1.369 31.616 30.300 -0.089 0.000 1.351 59 R HN 0.007 nan 8.270 nan 0.000 0.575 60 V N 0.401 120.443 119.914 0.212 0.000 2.483 60 V HA 0.562 4.682 4.120 -0.000 0.000 0.297 60 V C 0.295 176.534 176.094 0.242 0.000 1.027 60 V CA -0.900 61.545 62.300 0.241 0.000 0.855 60 V CB 1.843 33.813 31.823 0.245 0.000 0.995 60 V HN 0.343 nan 8.190 nan 0.000 0.424 61 G N 2.743 111.733 108.800 0.317 0.000 2.489 61 G HA2 0.753 4.713 3.960 -0.000 0.000 0.327 61 G HA3 0.753 4.713 3.960 -0.000 0.000 0.327 61 G C -1.694 173.356 174.900 0.250 0.000 1.189 61 G CA -0.580 44.677 45.100 0.263 0.000 0.962 61 G HN 0.544 nan 8.290 nan 0.000 0.486 62 F N 0.769 120.610 119.950 -0.181 0.000 2.547 62 F HA 0.734 5.261 4.527 -0.000 0.000 0.316 62 F C -0.270 175.318 175.800 -0.354 0.000 1.121 62 F CA -0.796 57.101 58.000 -0.172 0.000 0.911 62 F CB 2.078 41.021 39.000 -0.095 0.000 1.179 62 F HN 0.735 nan 8.300 nan 0.000 0.443 63 A N 4.239 126.560 122.820 -0.832 0.000 2.449 63 A HA 0.981 5.301 4.320 -0.000 0.000 0.302 63 A C -1.669 175.348 177.584 -0.946 0.000 1.048 63 A CA -0.126 51.477 52.037 -0.724 0.000 0.708 63 A CB 1.348 20.175 19.000 -0.288 0.000 1.274 63 A HN 1.555 nan 8.150 nan 0.000 0.410 64 A N 0.376 122.658 122.820 -0.897 0.000 2.566 64 A HA 1.001 5.321 4.320 -0.000 0.000 0.292 64 A C -0.517 176.604 177.584 -0.773 0.000 1.112 64 A CA -0.071 51.416 52.037 -0.918 0.000 0.707 64 A CB 1.469 19.745 19.000 -1.206 0.000 1.302 64 A HN 2.563 nan 8.150 nan 0.000 0.409 65 A N -0.301 122.236 122.820 -0.470 0.000 2.422 65 A HA 0.993 5.313 4.320 -0.000 0.000 0.302 65 A C 0.183 177.784 177.584 0.027 0.000 1.041 65 A CA 0.254 52.179 52.037 -0.186 0.000 0.708 65 A CB 1.231 20.180 19.000 -0.085 0.000 1.257 65 A HN 2.833 nan 8.150 nan 0.000 0.414 66 G N 0.633 109.572 108.800 0.231 0.000 2.291 66 G HA2 0.242 4.202 3.960 -0.000 0.000 0.249 66 G HA3 0.242 4.202 3.960 -0.000 0.000 0.249 66 G C -0.776 174.319 174.900 0.325 0.000 1.340 66 G CA -0.390 44.863 45.100 0.256 0.000 1.017 66 G HN 0.847 nan 8.290 nan 0.000 0.470 67 K N 0.288 120.788 120.400 0.167 0.000 2.349 67 K HA 0.450 4.770 4.320 -0.000 0.000 0.288 67 K C 1.151 177.618 176.600 -0.221 0.000 1.058 67 K CA -0.349 55.944 56.287 0.011 0.000 0.953 67 K CB 0.360 32.811 32.500 -0.082 0.000 0.997 67 K HN 0.404 nan 8.250 nan 0.000 0.477 68 F N 5.160 124.822 119.950 -0.480 0.000 2.025 68 F HA -0.312 4.215 4.527 -0.000 0.000 0.297 68 F C 1.711 177.035 175.800 -0.794 0.000 1.132 68 F CA 2.637 60.024 58.000 -1.022 0.000 1.191 68 F CB -0.491 38.212 39.000 -0.495 0.000 0.963 68 F HN 0.870 nan 8.300 nan 0.000 0.481 69 N N -0.487 117.997 118.700 -0.361 0.000 2.184 69 N HA -0.259 4.481 4.740 -0.000 0.000 0.190 69 N C 1.505 176.753 175.510 -0.437 0.000 1.011 69 N CA 1.912 54.748 53.050 -0.355 0.000 0.867 69 N CB -0.673 37.739 38.487 -0.125 0.000 0.993 69 N HN 0.547 nan 8.380 nan 0.000 0.433 70 E N -0.462 119.448 120.200 -0.482 0.000 2.112 70 E HA -0.084 4.265 4.350 -0.000 0.000 0.190 70 E C 1.285 177.758 176.600 -0.212 0.000 0.979 70 E CA 1.118 57.197 56.400 -0.536 0.000 0.814 70 E CB -0.116 29.044 29.700 -0.900 0.000 0.762 70 E HN 0.736 nan 8.360 nan 0.000 0.460 71 F N -0.217 119.636 119.950 -0.161 0.000 2.743 71 F HA 0.229 4.755 4.527 -0.000 0.000 0.297 71 F C 1.445 177.207 175.800 -0.063 0.000 1.131 71 F CA 0.293 58.288 58.000 -0.008 0.000 1.426 71 F CB -0.329 38.699 39.000 0.046 0.000 1.116 71 F HN -0.157 nan 8.300 nan 0.000 0.583 72 D N 0.719 120.871 120.400 -0.414 0.000 2.123 72 D HA -0.197 4.443 4.640 -0.000 0.000 0.200 72 D C 2.080 178.285 176.300 -0.159 0.000 0.976 72 D CA 1.290 55.060 54.000 -0.383 0.000 0.831 72 D CB -0.349 39.922 40.800 -0.881 0.000 0.974 72 D HN 0.183 nan 8.370 nan 0.000 0.469 73 N N -0.185 118.437 118.700 -0.129 0.000 2.061 73 N HA -0.154 4.586 4.740 -0.000 0.000 0.193 73 N C 1.554 177.110 175.510 0.078 0.000 1.030 73 N CA 0.826 53.876 53.050 0.001 0.000 0.856 73 N CB -0.151 38.382 38.487 0.077 0.000 1.023 73 N HN 0.193 nan 8.380 nan 0.000 0.424 74 L N 1.415 122.737 121.223 0.165 0.000 2.291 74 L HA 0.027 4.367 4.340 -0.000 0.000 0.214 74 L C 2.429 179.347 176.870 0.080 0.000 1.120 74 L CA 0.907 55.890 54.840 0.239 0.000 0.799 74 L CB -0.852 41.399 42.059 0.320 0.000 0.925 74 L HN 0.168 nan 8.230 nan 0.000 0.446 75 R N -0.502 119.903 120.500 -0.158 0.000 2.062 75 R HA -0.079 4.260 4.340 -0.000 0.000 0.229 75 R C 2.364 178.513 176.300 -0.252 0.000 1.128 75 R CA 0.858 56.618 56.100 -0.567 0.000 0.960 75 R CB 0.050 30.048 30.300 -0.503 0.000 0.855 75 R HN 0.229 nan 8.270 nan 0.000 0.432 76 R N -0.519 119.906 120.500 -0.125 0.000 2.080 76 R HA -0.110 4.230 4.340 -0.000 0.000 0.236 76 R C 2.359 178.637 176.300 -0.037 0.000 1.137 76 R CA 1.601 57.660 56.100 -0.069 0.000 0.943 76 R CB -0.724 29.551 30.300 -0.042 0.000 0.846 76 R HN 0.373 nan 8.270 nan 0.000 0.431 77 G N -0.210 108.586 108.800 -0.006 0.000 2.448 77 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 77 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 77 G C 1.396 176.283 174.900 -0.021 0.000 1.127 77 G CA 0.855 45.958 45.100 0.005 0.000 0.766 77 G HN 0.480 nan 8.290 nan 0.000 0.552 78 G N 0.732 109.502 108.800 -0.049 0.000 2.408 78 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.215 78 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.215 78 G C 1.708 176.604 174.900 -0.006 0.000 1.156 78 G CA 0.427 45.456 45.100 -0.117 0.000 0.793 78 G HN 0.428 nan 8.290 nan 0.000 0.535 79 I N 0.315 120.870 120.570 -0.025 0.000 2.286 79 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 79 I C 2.998 179.133 176.117 0.030 0.000 1.115 79 I CA 1.059 62.365 61.300 0.010 0.000 1.392 79 I CB -0.128 37.857 38.000 -0.024 0.000 1.065 79 I HN 0.224 nan 8.210 nan 0.000 0.418 80 Q N -0.167 119.645 119.800 0.019 0.000 2.084 80 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 80 Q C 2.185 178.197 176.000 0.019 0.000 0.978 80 Q CA 1.820 57.631 55.803 0.014 0.000 0.844 80 Q CB -0.236 28.510 28.738 0.013 0.000 0.898 80 Q HN 0.475 nan 8.270 nan 0.000 0.426 81 F N 1.054 120.941 119.950 -0.105 0.000 2.134 81 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 81 F C 2.108 177.826 175.800 -0.137 0.000 1.097 81 F CA 1.293 59.220 58.000 -0.123 0.000 1.264 81 F CB -0.267 38.626 39.000 -0.177 0.000 1.001 81 F HN 0.003 nan 8.300 nan 0.000 0.479 82 A N 0.169 122.976 122.820 -0.022 0.000 1.858 82 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 82 A C 1.989 179.349 177.584 -0.374 0.000 1.190 82 A CA 2.013 53.885 52.037 -0.274 0.000 0.617 82 A CB -1.167 17.731 19.000 -0.169 0.000 0.827 82 A HN 0.431 nan 8.150 nan 0.000 0.443 83 D N -0.530 119.827 120.400 -0.072 0.000 2.116 83 D HA -0.111 4.529 4.640 -0.000 0.000 0.193 83 D C 2.086 178.374 176.300 -0.020 0.000 0.998 83 D CA 1.978 56.023 54.000 0.075 0.000 0.836 83 D CB -0.733 40.112 40.800 0.075 0.000 0.951 83 D HN 0.406 nan 8.370 nan 0.000 0.449 84 T N 0.930 115.417 114.554 -0.112 0.000 2.720 84 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 84 T C 1.879 176.486 174.700 -0.155 0.000 1.037 84 T CA 0.913 62.941 62.100 -0.119 0.000 1.144 84 T CB 0.033 68.799 68.868 -0.171 0.000 0.864 84 T HN 0.112 nan 8.240 nan 0.000 0.444 85 R N 0.624 120.930 120.500 -0.324 0.000 2.148 85 R HA 0.065 4.405 4.340 -0.000 0.000 0.223 85 R C 2.759 179.028 176.300 -0.050 0.000 1.088 85 R CA 1.105 57.070 56.100 -0.224 0.000 0.985 85 R CB -0.882 29.172 30.300 -0.409 0.000 0.880 85 R HN 0.470 nan 8.270 nan 0.000 0.451 86 G N -0.394 108.348 108.800 -0.096 0.000 2.464 86 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 86 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 86 G C 1.244 176.223 174.900 0.132 0.000 1.138 86 G CA 0.062 45.197 45.100 0.058 0.000 0.793 86 G HN 0.272 nan 8.290 nan 0.000 0.539 87 Y N 1.761 122.041 120.300 -0.034 0.000 2.206 87 Y HA 0.234 4.783 4.550 -0.000 0.000 0.292 87 Y C 2.839 178.660 175.900 -0.132 0.000 1.123 87 Y CA 0.991 59.059 58.100 -0.053 0.000 1.142 87 Y CB -0.340 38.082 38.460 -0.062 0.000 1.006 87 Y HN 0.198 nan 8.280 nan 0.000 0.518 88 A N -1.137 121.551 122.820 -0.220 0.000 2.019 88 A HA -0.075 4.244 4.320 -0.000 0.000 0.219 88 A C 0.821 177.951 177.584 -0.757 0.000 1.164 88 A CA 1.607 53.331 52.037 -0.522 0.000 0.644 88 A CB -0.682 17.959 19.000 -0.598 0.000 0.805 88 A HN 0.566 nan 8.150 nan 0.000 0.449 89 Y N -1.935 118.295 120.300 -0.116 0.000 2.518 89 Y HA 0.529 5.079 4.550 -0.000 0.000 0.150 89 Y C 0.044 175.899 175.900 -0.076 0.000 1.318 89 Y CA -0.532 57.513 58.100 -0.091 0.000 1.605 89 Y CB 0.022 38.438 38.460 -0.074 0.000 1.099 89 Y HN 0.171 nan 8.280 nan 0.000 0.380 90 D N -1.431 119.074 120.400 0.176 0.000 2.645 90 D HA 0.354 4.994 4.640 -0.000 0.000 0.228 90 D C 0.328 176.714 176.300 0.143 0.000 1.148 90 D CA -0.507 53.554 54.000 0.102 0.000 0.860 90 D CB 1.575 42.416 40.800 0.068 0.000 1.548 90 D HN 0.243 nan 8.370 nan 0.000 0.460 91 R N 0.902 121.512 120.500 0.184 0.000 2.133 91 R HA -0.170 4.170 4.340 -0.000 0.000 0.247 91 R C 1.396 177.871 176.300 0.292 0.000 1.151 91 R CA 1.079 57.378 56.100 0.333 0.000 0.971 91 R CB -0.136 30.331 30.300 0.277 0.000 0.866 91 R HN 0.231 nan 8.270 nan 0.000 0.447 92 R N 0.851 121.438 120.500 0.145 0.000 2.339 92 R HA -0.044 4.296 4.340 -0.000 0.000 0.199 92 R C 0.664 177.022 176.300 0.096 0.000 1.018 92 R CA 0.854 56.999 56.100 0.076 0.000 1.036 92 R CB 0.017 30.278 30.300 -0.065 0.000 0.899 92 R HN 0.245 nan 8.270 nan 0.000 0.473 93 D N -1.151 119.300 120.400 0.085 0.000 2.379 93 D HA 0.036 4.676 4.640 -0.000 0.000 0.208 93 D C -0.395 175.909 176.300 0.005 0.000 1.065 93 D CA 0.213 54.224 54.000 0.018 0.000 0.848 93 D CB 0.666 41.443 40.800 -0.038 0.000 0.949 93 D HN -0.066 nan 8.370 nan 0.000 0.509 94 V N 2.111 122.043 119.914 0.031 0.000 2.488 94 V HA 0.199 4.319 4.120 -0.000 0.000 0.277 94 V C 0.749 176.884 176.094 0.069 0.000 1.046 94 V CA 0.060 62.331 62.300 -0.049 0.000 0.986 94 V CB 1.192 32.809 31.823 -0.344 0.000 0.989 94 V HN 0.149 nan 8.190 nan 0.000 0.475 95 T N 1.431 116.019 114.554 0.057 0.000 2.916 95 T HA 0.574 4.923 4.350 -0.000 0.000 0.292 95 T C 1.158 175.903 174.700 0.075 0.000 1.055 95 T CA -0.001 62.150 62.100 0.086 0.000 1.009 95 T CB 1.886 70.794 68.868 0.067 0.000 1.118 95 T HN 0.606 nan 8.240 nan 0.000 0.497 96 G N 0.470 109.333 108.800 0.105 0.000 2.421 96 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 96 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 96 G C 1.431 176.289 174.900 -0.070 0.000 1.171 96 G CA 0.656 45.823 45.100 0.112 0.000 0.775 96 G HN 0.858 nan 8.290 nan 0.000 0.543 97 R N 0.228 120.672 120.500 -0.094 0.000 2.119 97 R HA -0.180 4.160 4.340 -0.000 0.000 0.246 97 R C 2.649 178.791 176.300 -0.263 0.000 1.146 97 R CA 2.101 58.005 56.100 -0.327 0.000 0.962 97 R CB -0.297 29.947 30.300 -0.094 0.000 0.863 97 R HN 0.485 nan 8.270 nan 0.000 0.442 98 Q N -0.300 119.431 119.800 -0.116 0.000 2.079 98 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 98 Q C 2.132 178.010 176.000 -0.204 0.000 0.974 98 Q CA 0.901 56.652 55.803 -0.088 0.000 0.840 98 Q CB 0.024 28.804 28.738 0.070 0.000 0.898 98 Q HN 0.263 nan 8.270 nan 0.000 0.430 99 L N 0.289 121.419 121.223 -0.155 0.000 2.083 99 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 99 L C 2.279 178.994 176.870 -0.259 0.000 1.083 99 L CA 1.709 56.383 54.840 -0.277 0.000 0.752 99 L CB -1.482 40.548 42.059 -0.049 0.000 0.899 99 L HN 0.218 nan 8.230 nan 0.000 0.433 100 A N -0.194 122.522 122.820 -0.173 0.000 1.873 100 A HA -0.229 4.091 4.320 -0.000 0.000 0.215 100 A C 2.154 179.647 177.584 -0.150 0.000 1.186 100 A CA 1.673 53.636 52.037 -0.124 0.000 0.616 100 A CB -0.649 18.061 19.000 -0.485 0.000 0.823 100 A HN 0.436 nan 8.150 nan 0.000 0.442 101 N N 0.393 118.948 118.700 -0.241 0.000 2.149 101 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 101 N C 1.661 177.038 175.510 -0.221 0.000 1.019 101 N CA 1.789 54.721 53.050 -0.196 0.000 0.857 101 N CB -0.304 38.073 38.487 -0.184 0.000 0.997 101 N HN 0.225 nan 8.380 nan 0.000 0.426 102 V N 0.335 120.022 119.914 -0.378 0.000 2.358 102 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 102 V C 1.860 177.767 176.094 -0.312 0.000 1.047 102 V CA 1.268 63.267 62.300 -0.502 0.000 1.035 102 V CB -0.825 30.382 31.823 -1.026 0.000 0.658 102 V HN 0.209 nan 8.190 nan 0.000 0.452 103 Y N 0.931 121.111 120.300 -0.200 0.000 2.181 103 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 103 Y C 2.571 178.419 175.900 -0.086 0.000 1.146 103 Y CA 1.018 59.057 58.100 -0.101 0.000 1.164 103 Y CB -1.255 37.184 38.460 -0.034 0.000 0.982 103 Y HN 0.183 nan 8.280 nan 0.000 0.515 104 A N -0.276 122.580 122.820 0.061 0.000 1.873 104 A HA -0.333 3.987 4.320 -0.000 0.000 0.218 104 A C 2.167 179.734 177.584 -0.028 0.000 1.193 104 A CA 2.217 54.249 52.037 -0.007 0.000 0.629 104 A CB -0.922 18.053 19.000 -0.042 0.000 0.826 104 A HN 0.447 nan 8.150 nan 0.000 0.447 105 Q N -0.873 118.894 119.800 -0.054 0.000 2.084 105 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 105 Q C 2.239 178.215 176.000 -0.040 0.000 0.978 105 Q CA 2.389 58.159 55.803 -0.056 0.000 0.844 105 Q CB -0.442 28.247 28.738 -0.083 0.000 0.898 105 Q HN 0.737 nan 8.270 nan 0.000 0.426 106 T N 0.341 114.873 114.554 -0.037 0.000 2.701 106 T HA -0.110 4.240 4.350 -0.000 0.000 0.263 106 T C 1.747 176.431 174.700 -0.026 0.000 1.040 106 T CA 1.154 63.237 62.100 -0.029 0.000 1.147 106 T CB -0.341 68.528 68.868 0.002 0.000 0.865 106 T HN 0.178 nan 8.240 nan 0.000 0.426 107 L N 0.875 122.105 121.223 0.011 0.000 2.046 107 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 107 L C 3.056 179.954 176.870 0.047 0.000 1.077 107 L CA 1.350 56.202 54.840 0.021 0.000 0.747 107 L CB -1.093 40.996 42.059 0.051 0.000 0.896 107 L HN 0.398 nan 8.230 nan 0.000 0.432 108 G N -0.837 107.971 108.800 0.013 0.000 2.469 108 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 108 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 108 G C 1.574 176.522 174.900 0.080 0.000 1.150 108 G CA 1.525 46.640 45.100 0.025 0.000 0.763 108 G HN 0.306 nan 8.290 nan 0.000 0.561 109 T N 1.019 115.593 114.554 0.033 0.000 2.851 109 T HA 0.059 4.408 4.350 -0.000 0.000 0.262 109 T C 2.421 177.135 174.700 0.023 0.000 1.043 109 T CA 0.714 62.828 62.100 0.025 0.000 1.140 109 T CB -0.096 68.766 68.868 -0.009 0.000 0.872 109 T HN 0.254 nan 8.240 nan 0.000 0.446 110 I N 0.542 121.103 120.570 -0.015 0.000 2.163 110 I HA -0.165 4.005 4.170 -0.000 0.000 0.243 110 I C 2.133 178.272 176.117 0.036 0.000 1.085 110 I CA 1.397 62.658 61.300 -0.064 0.000 1.347 110 I CB -0.447 37.397 38.000 -0.260 0.000 1.044 110 I HN 0.141 nan 8.210 nan 0.000 0.408 111 F N 1.749 121.695 119.950 -0.006 0.000 2.120 111 F HA -0.305 4.222 4.527 -0.000 0.000 0.300 111 F C 2.521 178.345 175.800 0.041 0.000 1.095 111 F CA 2.267 60.299 58.000 0.055 0.000 1.249 111 F CB -0.475 38.569 39.000 0.073 0.000 0.995 111 F HN -0.027 nan 8.300 nan 0.000 0.480 112 T N -0.692 113.929 114.554 0.111 0.000 2.978 112 T HA -0.044 4.306 4.350 -0.000 0.000 0.262 112 T C 1.497 176.181 174.700 -0.027 0.000 1.063 112 T CA 1.309 63.431 62.100 0.037 0.000 1.140 112 T CB -0.002 68.927 68.868 0.102 0.000 0.886 112 T HN 0.246 nan 8.240 nan 0.000 0.470 113 E N 0.291 120.479 120.200 -0.020 0.000 2.465 113 E HA 0.201 4.551 4.350 -0.000 0.000 0.209 113 E C 0.662 177.243 176.600 -0.031 0.000 0.951 113 E CA 0.084 56.469 56.400 -0.025 0.000 0.997 113 E CB 0.323 30.016 29.700 -0.012 0.000 1.025 113 E HN 0.393 nan 8.360 nan 0.000 0.500 114 Q N 0.452 120.230 119.800 -0.036 0.000 2.299 114 Q HA 0.372 4.712 4.340 -0.000 0.000 0.246 114 Q C 1.019 177.006 176.000 -0.023 0.000 0.935 114 Q CA 0.102 55.894 55.803 -0.018 0.000 0.887 114 Q CB 1.729 30.466 28.738 -0.000 0.000 1.223 114 Q HN 0.048 nan 8.270 nan 0.000 0.439 115 A N 3.744 126.562 122.820 -0.004 0.000 1.863 115 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 115 A C 0.898 178.471 177.584 -0.018 0.000 1.233 115 A CA 1.884 53.915 52.037 -0.010 0.000 0.655 115 A CB -0.138 18.866 19.000 0.005 0.000 0.839 115 A HN 0.608 nan 8.150 nan 0.000 0.454 116 K N 0.543 120.954 120.400 0.018 0.000 2.244 116 K HA 0.411 4.731 4.320 -0.000 0.000 0.260 116 K C -2.837 173.811 176.600 0.080 0.000 0.951 116 K CA -2.377 53.924 56.287 0.024 0.000 0.826 116 K CB 1.717 34.238 32.500 0.036 0.000 1.108 116 K HN 0.168 nan 8.250 nan 0.000 0.433 117 P HA 0.001 nan 4.420 nan 0.000 0.274 117 P C -0.907 176.602 177.300 0.348 0.000 1.260 117 P CA -0.264 62.937 63.100 0.168 0.000 0.793 117 P CB 0.363 32.146 31.700 0.138 0.000 1.048 118 Y N -0.085 120.315 120.300 0.168 0.000 2.316 118 Y HA 0.131 4.681 4.550 -0.000 0.000 0.331 118 Y C 1.098 177.087 175.900 0.147 0.000 1.083 118 Y CA -0.336 57.849 58.100 0.141 0.000 1.206 118 Y CB 0.171 38.723 38.460 0.152 0.000 1.195 118 Y HN 0.333 nan 8.280 nan 0.000 0.497 119 E N 3.565 123.846 120.200 0.135 0.000 1.979 119 E HA 0.364 4.714 4.350 -0.000 0.000 0.285 119 E C -0.824 175.852 176.600 0.126 0.000 1.188 119 E CA -0.309 56.142 56.400 0.085 0.000 1.214 119 E CB 0.069 29.781 29.700 0.020 0.000 1.210 119 E HN 0.395 nan 8.360 nan 0.000 0.477 120 V N -1.420 118.616 119.914 0.203 0.000 3.216 120 V HA 0.600 4.720 4.120 -0.000 0.000 0.302 120 V C -1.025 175.168 176.094 0.165 0.000 1.286 120 V CA -1.062 61.354 62.300 0.193 0.000 1.048 120 V CB 2.448 34.420 31.823 0.250 0.000 1.081 120 V HN 0.296 nan 8.190 nan 0.000 0.442 121 E N 1.268 121.505 120.200 0.060 0.000 2.290 121 E HA 0.770 5.120 4.350 -0.000 0.000 0.274 121 E C -1.773 174.754 176.600 -0.121 0.000 0.889 121 E CA -0.752 55.655 56.400 0.013 0.000 0.760 121 E CB 2.164 31.883 29.700 0.030 0.000 1.206 121 E HN 0.898 nan 8.360 nan 0.000 0.419 122 L N 0.981 122.112 121.223 -0.153 0.000 2.359 122 L HA 0.789 5.129 4.340 -0.000 0.000 0.256 122 L C -1.139 175.605 176.870 -0.211 0.000 1.026 122 L CA -1.038 53.619 54.840 -0.306 0.000 0.828 122 L CB 1.558 43.327 42.059 -0.484 0.000 1.406 122 L HN 0.552 nan 8.230 nan 0.000 0.413 123 C N 1.140 120.277 119.300 -0.272 0.000 2.441 123 C HA 0.891 5.351 4.460 -0.000 0.000 0.318 123 C C -0.574 174.430 174.990 0.023 0.000 1.222 123 C CA -0.336 58.646 59.018 -0.061 0.000 1.474 123 C CB 1.138 28.898 27.740 0.033 0.000 2.125 123 C HN 0.657 nan 8.230 nan 0.000 0.479 124 V N 5.731 125.762 119.914 0.195 0.000 2.409 124 V HA 0.795 4.915 4.120 -0.000 0.000 0.291 124 V C 0.419 176.733 176.094 0.366 0.000 1.020 124 V CA -0.057 62.431 62.300 0.313 0.000 0.848 124 V CB 1.350 33.371 31.823 0.330 0.000 0.990 124 V HN 1.136 nan 8.190 nan 0.000 0.430 125 A N 4.274 127.329 122.820 0.392 0.000 2.365 125 A HA 0.878 5.198 4.320 -0.000 0.000 0.318 125 A C -0.652 177.109 177.584 0.296 0.000 1.091 125 A CA -0.604 51.634 52.037 0.336 0.000 0.763 125 A CB 1.562 20.786 19.000 0.374 0.000 1.248 125 A HN 0.806 nan 8.150 nan 0.000 0.442 126 E N 1.423 121.746 120.200 0.205 0.000 2.263 126 E HA 0.546 4.896 4.350 -0.000 0.000 0.268 126 E C -0.901 175.745 176.600 0.076 0.000 0.884 126 E CA -0.676 55.817 56.400 0.154 0.000 0.766 126 E CB 1.876 31.670 29.700 0.157 0.000 1.196 126 E HN 0.763 nan 8.360 nan 0.000 0.416 127 V N 0.910 120.854 119.914 0.050 0.000 3.211 127 V HA 0.907 5.027 4.120 -0.000 0.000 0.319 127 V C 0.380 176.443 176.094 -0.053 0.000 1.096 127 V CA -0.501 61.798 62.300 -0.002 0.000 1.029 127 V CB 1.180 33.005 31.823 0.005 0.000 1.137 127 V HN 0.782 nan 8.190 nan 0.000 0.453 128 A N 0.314 123.103 122.820 -0.052 0.000 2.327 128 A HA 0.437 4.757 4.320 -0.000 0.000 0.255 128 A C 0.302 177.845 177.584 -0.067 0.000 1.099 128 A CA -0.405 51.599 52.037 -0.056 0.000 0.801 128 A CB -0.290 18.704 19.000 -0.009 0.000 1.062 128 A HN 1.000 nan 8.150 nan 0.000 0.496 129 H N -0.749 118.364 119.070 0.072 0.000 2.615 129 H HA 0.078 4.634 4.556 -0.000 0.000 0.363 129 H C -0.558 174.837 175.328 0.112 0.000 1.148 129 H CA 0.396 56.508 56.048 0.106 0.000 1.401 129 H CB 0.386 30.209 29.762 0.102 0.000 1.461 129 H HN 0.636 nan 8.280 nan 0.000 0.588 130 Y N 1.094 121.494 120.300 0.166 0.000 2.887 130 Y HA -0.076 4.474 4.550 -0.000 0.000 0.350 130 Y C 1.425 177.373 175.900 0.080 0.000 1.294 130 Y CA 1.763 59.920 58.100 0.095 0.000 1.622 130 Y CB -0.340 38.169 38.460 0.081 0.000 1.201 130 Y HN 0.978 nan 8.280 nan 0.000 0.546 131 G N 3.482 112.027 108.800 -0.424 0.000 2.299 131 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.237 131 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.237 131 G C 0.333 175.175 174.900 -0.097 0.000 1.027 131 G CA 0.224 45.157 45.100 -0.278 0.000 0.619 131 G HN 0.612 nan 8.290 nan 0.000 0.513 132 E N 0.626 120.818 120.200 -0.013 0.000 2.376 132 E HA 0.512 4.862 4.350 -0.000 0.000 0.254 132 E C 0.183 176.772 176.600 -0.019 0.000 1.213 132 E CA 0.423 56.831 56.400 0.014 0.000 0.945 132 E CB 0.438 30.184 29.700 0.076 0.000 1.057 132 E HN 0.476 nan 8.360 nan 0.000 0.479 133 T N -0.869 113.680 114.554 -0.009 0.000 3.038 133 T HA 0.433 4.783 4.350 -0.000 0.000 0.344 133 T C -0.630 174.063 174.700 -0.010 0.000 1.054 133 T CA -0.967 61.119 62.100 -0.022 0.000 1.092 133 T CB 0.534 69.387 68.868 -0.026 0.000 1.031 133 T HN 0.367 nan 8.240 nan 0.000 0.482 134 K N 2.452 122.844 120.400 -0.013 0.000 2.422 134 K HA 0.504 4.824 4.320 -0.000 0.000 0.251 134 K C -0.482 176.102 176.600 -0.026 0.000 0.933 134 K CA -0.964 55.317 56.287 -0.009 0.000 0.798 134 K CB 1.835 34.341 32.500 0.010 0.000 1.238 134 K HN 0.505 nan 8.250 nan 0.000 0.428 135 R N 3.465 123.947 120.500 -0.030 0.000 2.449 135 R HA 0.145 4.485 4.340 -0.000 0.000 0.296 135 R C -2.208 174.058 176.300 -0.057 0.000 1.047 135 R CA -1.507 54.565 56.100 -0.047 0.000 1.018 135 R CB -0.138 30.127 30.300 -0.058 0.000 0.962 135 R HN 0.420 nan 8.270 nan 0.000 0.428 136 P HA -0.092 nan 4.420 nan 0.000 0.270 136 P C -0.716 176.531 177.300 -0.088 0.000 1.221 136 P CA 0.354 63.418 63.100 -0.060 0.000 0.788 136 P CB 0.555 32.216 31.700 -0.066 0.000 0.904 137 E N 0.350 120.508 120.200 -0.070 0.000 2.266 137 E HA 0.582 4.932 4.350 -0.000 0.000 0.268 137 E C -1.004 175.490 176.600 -0.177 0.000 0.879 137 E CA -0.630 55.670 56.400 -0.165 0.000 0.762 137 E CB 1.386 31.041 29.700 -0.076 0.000 1.199 137 E HN 0.242 nan 8.360 nan 0.000 0.422 138 L N 2.439 123.435 121.223 -0.378 0.000 2.401 138 L HA 0.574 4.914 4.340 -0.000 0.000 0.266 138 L C -1.380 175.218 176.870 -0.454 0.000 0.991 138 L CA -0.844 53.848 54.840 -0.247 0.000 0.818 138 L CB 1.219 43.167 42.059 -0.184 0.000 1.321 138 L HN 0.525 nan 8.230 nan 0.000 0.413 139 Y N 0.879 121.179 120.300 0.001 0.000 2.524 139 Y HA 0.637 5.186 4.550 -0.000 0.000 0.347 139 Y C -0.411 175.479 175.900 -0.016 0.000 1.005 139 Y CA -0.752 57.342 58.100 -0.010 0.000 1.025 139 Y CB 2.401 40.873 38.460 0.019 0.000 1.275 139 Y HN 0.448 nan 8.280 nan 0.000 0.460 140 R N 2.607 123.176 120.500 0.115 0.000 2.599 140 R HA 0.795 5.135 4.340 -0.000 0.000 0.295 140 R C -2.120 174.198 176.300 0.031 0.000 0.963 140 R CA -0.705 55.418 56.100 0.038 0.000 0.883 140 R CB 0.980 31.274 30.300 -0.009 0.000 1.171 140 R HN 0.680 nan 8.270 nan 0.000 0.450 141 I N 3.001 123.569 120.570 -0.004 0.000 2.436 141 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 141 I C 0.458 176.544 176.117 -0.052 0.000 1.010 141 I CA -0.475 60.811 61.300 -0.024 0.000 1.098 141 I CB 2.036 40.035 38.000 -0.002 0.000 1.266 141 I HN 0.701 nan 8.210 nan 0.000 0.434 142 T N 1.360 115.851 114.554 -0.104 0.000 2.881 142 T HA 0.325 4.675 4.350 -0.000 0.000 0.278 142 T C 1.232 175.833 174.700 -0.166 0.000 0.982 142 T CA -0.274 61.733 62.100 -0.154 0.000 0.989 142 T CB 0.599 69.265 68.868 -0.336 0.000 1.058 142 T HN 0.608 nan 8.240 nan 0.000 0.529 143 Y N -0.445 119.852 120.300 -0.005 0.000 2.256 143 Y HA -0.037 4.512 4.550 -0.000 0.000 0.288 143 Y C 2.077 177.933 175.900 -0.075 0.000 1.155 143 Y CA 1.475 59.610 58.100 0.059 0.000 1.203 143 Y CB -1.032 37.509 38.460 0.135 0.000 0.980 143 Y HN 0.680 nan 8.280 nan 0.000 0.530 144 D N 0.512 120.201 120.400 -1.185 0.000 2.178 144 D HA -0.060 4.580 4.640 -0.000 0.000 0.201 144 D C 2.045 178.009 176.300 -0.559 0.000 0.980 144 D CA 2.350 55.666 54.000 -1.139 0.000 0.842 144 D CB -0.536 39.604 40.800 -1.100 0.000 0.948 144 D HN 0.642 nan 8.370 nan 0.000 0.472 145 G N -1.166 107.422 108.800 -0.355 0.000 2.179 145 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.220 145 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.220 145 G C 0.268 175.068 174.900 -0.166 0.000 0.990 145 G CA 0.291 45.284 45.100 -0.179 0.000 0.646 145 G HN 0.367 nan 8.290 nan 0.000 0.517 146 S N 0.021 115.584 115.700 -0.229 0.000 2.562 146 S HA 0.560 5.030 4.470 -0.000 0.000 0.281 146 S C 0.223 174.762 174.600 -0.103 0.000 1.333 146 S CA 0.199 58.300 58.200 -0.165 0.000 1.052 146 S CB 1.814 64.896 63.200 -0.197 0.000 0.884 146 S HN 0.708 nan 8.310 nan 0.000 0.506 147 I N 1.885 122.420 120.570 -0.058 0.000 2.465 147 I HA 0.671 4.841 4.170 -0.000 0.000 0.291 147 I C -0.606 175.523 176.117 0.020 0.000 1.014 147 I CA -0.686 60.611 61.300 -0.005 0.000 1.093 147 I CB 1.183 39.187 38.000 0.007 0.000 1.267 147 I HN 0.692 nan 8.210 nan 0.000 0.431 148 A N 5.138 127.984 122.820 0.043 0.000 2.355 148 A HA 0.463 4.782 4.320 -0.000 0.000 0.317 148 A C -1.215 176.382 177.584 0.021 0.000 1.094 148 A CA -0.574 51.471 52.037 0.014 0.000 0.764 148 A CB 1.279 20.256 19.000 -0.037 0.000 1.230 148 A HN 0.671 nan 8.150 nan 0.000 0.448 149 D N 2.019 122.391 120.400 -0.046 0.000 2.441 149 D HA 0.253 4.893 4.640 -0.000 0.000 0.221 149 D C -0.540 175.604 176.300 -0.259 0.000 1.156 149 D CA 0.059 53.939 54.000 -0.200 0.000 0.896 149 D CB 0.507 41.236 40.800 -0.118 0.000 1.028 149 D HN 0.341 nan 8.370 nan 0.000 0.509 150 E N 3.643 123.651 120.200 -0.321 0.000 2.200 150 E HA 0.211 4.561 4.350 -0.000 0.000 0.283 150 E C -1.608 174.755 176.600 -0.394 0.000 1.015 150 E CA -2.021 54.180 56.400 -0.331 0.000 0.819 150 E CB 1.493 31.004 29.700 -0.315 0.000 1.081 150 E HN 0.297 nan 8.360 nan 0.000 0.397 151 P HA -0.022 nan 4.420 nan 0.000 0.218 151 P C 0.393 177.175 177.300 -0.863 0.000 1.152 151 P CA 1.291 64.029 63.100 -0.603 0.000 0.826 151 P CB 0.363 31.719 31.700 -0.574 0.000 0.790 152 H N -3.374 115.419 119.070 -0.462 0.000 2.735 152 H HA 0.321 4.877 4.556 -0.000 0.000 0.250 152 H C 0.334 175.459 175.328 -0.338 0.000 0.948 152 H CA -0.008 55.749 56.048 -0.486 0.000 1.137 152 H CB 0.371 29.543 29.762 -0.983 0.000 1.440 152 H HN 0.087 nan 8.280 nan 0.000 0.444 153 F N -1.726 118.096 119.950 -0.213 0.000 2.741 153 F HA 0.700 5.227 4.527 -0.000 0.000 0.313 153 F C -1.780 173.952 175.800 -0.113 0.000 1.153 153 F CA -1.512 56.397 58.000 -0.151 0.000 0.931 153 F CB 1.163 40.078 39.000 -0.142 0.000 1.335 153 F HN -0.279 nan 8.300 nan 0.000 0.460 154 V N 1.571 121.565 119.914 0.133 0.000 2.888 154 V HA 0.759 4.879 4.120 -0.000 0.000 0.309 154 V C -1.234 174.951 176.094 0.150 0.000 1.114 154 V CA -0.794 61.548 62.300 0.069 0.000 0.940 154 V CB 2.178 34.002 31.823 0.000 0.000 1.021 154 V HN 0.827 nan 8.190 nan 0.000 0.426 155 V N 5.226 125.215 119.914 0.123 0.000 2.709 155 V HA 0.720 4.840 4.120 -0.000 0.000 0.308 155 V C -0.473 175.650 176.094 0.049 0.000 1.062 155 V CA -0.412 61.944 62.300 0.094 0.000 0.901 155 V CB 1.858 33.748 31.823 0.111 0.000 1.003 155 V HN 0.927 nan 8.190 nan 0.000 0.425 156 M N 2.446 122.063 119.600 0.028 0.000 2.520 156 M HA 0.833 5.312 4.480 -0.000 0.000 0.280 156 M C -0.076 176.227 176.300 0.005 0.000 1.232 156 M CA -0.297 55.009 55.300 0.009 0.000 0.892 156 M CB 2.555 35.140 32.600 -0.025 0.000 1.728 156 M HN 1.037 nan 8.290 nan 0.000 0.475 157 G N 0.469 109.277 108.800 0.014 0.000 2.712 157 G HA2 0.413 4.373 3.960 -0.000 0.000 0.686 157 G HA3 0.413 4.373 3.960 -0.000 0.000 0.686 157 G C 0.070 174.985 174.900 0.025 0.000 1.181 157 G CA -0.178 44.933 45.100 0.019 0.000 0.762 157 G HN 1.762 nan 8.290 nan 0.000 0.641 158 G N 0.350 109.167 108.800 0.028 0.000 2.602 158 G HA2 0.223 4.183 3.960 -0.000 0.000 0.306 158 G HA3 0.223 4.183 3.960 -0.000 0.000 0.306 158 G C 0.827 175.741 174.900 0.024 0.000 1.301 158 G CA 1.552 46.667 45.100 0.025 0.000 0.974 158 G HN 2.746 nan 8.290 nan 0.000 0.547 159 T N -2.038 112.528 114.554 0.020 0.000 2.738 159 T HA 0.570 4.920 4.350 -0.000 0.000 0.298 159 T C 1.395 176.107 174.700 0.020 0.000 0.962 159 T CA 0.731 62.843 62.100 0.020 0.000 0.972 159 T CB 1.230 70.107 68.868 0.015 0.000 0.928 159 T HN 1.445 nan 8.240 nan 0.000 0.474 160 T N 0.852 115.422 114.554 0.026 0.000 2.901 160 T HA 0.002 4.352 4.350 -0.000 0.000 0.252 160 T C 1.521 176.239 174.700 0.030 0.000 1.035 160 T CA 0.306 62.424 62.100 0.030 0.000 1.142 160 T CB -0.380 68.512 68.868 0.040 0.000 0.869 160 T HN 0.471 nan 8.240 nan 0.000 0.442 161 E N 2.814 123.031 120.200 0.029 0.000 2.149 161 E HA -0.131 4.219 4.350 -0.000 0.000 0.215 161 E C -0.301 176.311 176.600 0.019 0.000 1.055 161 E CA 2.289 58.706 56.400 0.028 0.000 0.870 161 E CB -1.743 27.970 29.700 0.023 0.000 0.764 161 E HN 0.501 nan 8.360 nan 0.000 0.463 162 P HA -0.154 nan 4.420 nan 0.000 0.213 162 P C 1.614 178.907 177.300 -0.011 0.000 1.170 162 P CA 1.521 64.621 63.100 0.000 0.000 0.898 162 P CB -0.149 31.551 31.700 -0.000 0.000 0.787 163 I N -0.112 120.452 120.570 -0.010 0.000 2.208 163 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 163 I C 2.666 178.755 176.117 -0.047 0.000 1.097 163 I CA 1.818 63.101 61.300 -0.028 0.000 1.363 163 I CB -1.178 36.816 38.000 -0.011 0.000 1.051 163 I HN -0.074 nan 8.210 nan 0.000 0.413 164 A N 0.944 123.766 122.820 0.003 0.000 1.873 164 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 164 A C 2.146 179.746 177.584 0.026 0.000 1.186 164 A CA 1.698 53.766 52.037 0.051 0.000 0.616 164 A CB -0.628 18.438 19.000 0.111 0.000 0.823 164 A HN 0.374 nan 8.150 nan 0.000 0.442 165 N N 0.407 119.118 118.700 0.018 0.000 2.120 165 N HA -0.098 4.642 4.740 -0.000 0.000 0.188 165 N C 1.898 177.395 175.510 -0.021 0.000 1.024 165 N CA 1.565 54.623 53.050 0.014 0.000 0.852 165 N CB -0.511 37.983 38.487 0.011 0.000 1.003 165 N HN 0.427 nan 8.380 nan 0.000 0.424 166 A N 1.067 123.860 122.820 -0.045 0.000 1.933 166 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 166 A C 2.397 179.908 177.584 -0.121 0.000 1.175 166 A CA 0.916 52.913 52.037 -0.066 0.000 0.628 166 A CB -0.701 18.260 19.000 -0.065 0.000 0.814 166 A HN 0.258 nan 8.150 nan 0.000 0.444 167 L N -0.860 120.237 121.223 -0.210 0.000 2.046 167 L HA -0.199 4.140 4.340 -0.000 0.000 0.208 167 L C 2.630 179.283 176.870 -0.361 0.000 1.077 167 L CA 1.889 56.445 54.840 -0.473 0.000 0.747 167 L CB -0.448 41.037 42.059 -0.956 0.000 0.896 167 L HN 0.421 nan 8.230 nan 0.000 0.432 168 K N -0.103 120.240 120.400 -0.095 0.000 2.057 168 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 168 K C 2.154 178.784 176.600 0.051 0.000 1.049 168 K CA 1.259 57.599 56.287 0.090 0.000 0.931 168 K CB 0.084 32.660 32.500 0.126 0.000 0.714 168 K HN 0.204 nan 8.250 nan 0.000 0.440 169 E N 0.150 120.353 120.200 0.005 0.000 2.072 169 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 169 E C 1.836 178.432 176.600 -0.007 0.000 0.985 169 E CA 1.565 57.966 56.400 0.002 0.000 0.801 169 E CB 0.079 29.773 29.700 -0.010 0.000 0.750 169 E HN 0.378 nan 8.360 nan 0.000 0.452 170 S N -0.534 115.148 115.700 -0.030 0.000 2.575 170 S HA -0.035 4.435 4.470 -0.000 0.000 0.215 170 S C 0.683 175.268 174.600 -0.025 0.000 0.966 170 S CA -0.440 57.737 58.200 -0.039 0.000 0.911 170 S CB -0.428 62.736 63.200 -0.060 0.000 0.780 170 S HN 0.200 nan 8.310 nan 0.000 0.514 171 Y N 2.890 123.120 120.300 -0.116 0.000 2.526 171 Y HA 0.453 5.003 4.550 -0.000 0.000 0.330 171 Y C -0.025 175.845 175.900 -0.050 0.000 1.156 171 Y CA -0.585 57.465 58.100 -0.083 0.000 1.419 171 Y CB 0.132 38.573 38.460 -0.032 0.000 1.250 171 Y HN 0.293 nan 8.280 nan 0.000 0.540 172 A N 6.304 128.607 122.820 -0.862 0.000 2.374 172 A HA 0.378 4.698 4.320 -0.000 0.000 0.305 172 A C -0.808 176.255 177.584 -0.868 0.000 1.053 172 A CA -0.928 50.703 52.037 -0.676 0.000 0.726 172 A CB 0.870 19.684 19.000 -0.311 0.000 1.229 172 A HN 0.836 nan 8.150 nan 0.000 0.431 173 E N 2.015 121.886 120.200 -0.547 0.000 2.383 173 E HA 0.160 4.510 4.350 -0.000 0.000 0.264 173 E C -0.228 176.309 176.600 -0.106 0.000 1.050 173 E CA -0.061 56.204 56.400 -0.225 0.000 0.896 173 E CB 0.174 29.873 29.700 -0.001 0.000 0.982 173 E HN 0.619 nan 8.360 nan 0.000 0.424 174 N N 0.520 119.217 118.700 -0.005 0.000 2.735 174 N HA -0.211 4.528 4.740 -0.000 0.000 0.248 174 N C -1.034 174.493 175.510 0.028 0.000 1.083 174 N CA 0.940 54.003 53.050 0.021 0.000 0.703 174 N CB -1.851 36.638 38.487 0.004 0.000 1.005 174 N HN 0.516 nan 8.380 nan 0.000 0.550 175 A N 0.155 122.996 122.820 0.034 0.000 2.386 175 A HA 0.522 4.841 4.320 -0.000 0.000 0.248 175 A C 1.007 178.648 177.584 0.095 0.000 1.082 175 A CA 0.216 52.264 52.037 0.018 0.000 0.789 175 A CB 0.392 19.368 19.000 -0.041 0.000 1.025 175 A HN 0.521 nan 8.150 nan 0.000 0.490 176 S N 1.217 116.933 115.700 0.026 0.000 2.584 176 S HA 0.200 4.669 4.470 -0.000 0.000 0.270 176 S C 1.033 175.589 174.600 -0.075 0.000 1.346 176 S CA 0.000 58.215 58.200 0.025 0.000 1.018 176 S CB 0.512 63.708 63.200 -0.007 0.000 0.899 176 S HN 1.202 nan 8.310 nan 0.000 0.542 177 L N 2.054 123.204 121.223 -0.122 0.000 2.017 177 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 177 L C 2.406 179.132 176.870 -0.239 0.000 1.073 177 L CA 2.325 56.948 54.840 -0.362 0.000 0.745 177 L CB -1.725 40.187 42.059 -0.246 0.000 0.894 177 L HN 0.938 nan 8.230 nan 0.000 0.432 178 T N -0.412 114.065 114.554 -0.129 0.000 2.746 178 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 178 T C 1.571 176.214 174.700 -0.095 0.000 1.039 178 T CA 1.553 63.595 62.100 -0.097 0.000 1.142 178 T CB -0.392 68.439 68.868 -0.060 0.000 0.866 178 T HN 0.443 nan 8.240 nan 0.000 0.444 179 D N 1.215 121.563 120.400 -0.087 0.000 2.117 179 D HA -0.036 4.604 4.640 -0.000 0.000 0.197 179 D C 2.419 178.664 176.300 -0.093 0.000 0.987 179 D CA 1.250 55.203 54.000 -0.077 0.000 0.829 179 D CB -0.259 40.502 40.800 -0.065 0.000 0.961 179 D HN 0.398 nan 8.370 nan 0.000 0.460 180 A N 1.142 123.887 122.820 -0.126 0.000 1.902 180 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 180 A C 2.188 179.701 177.584 -0.119 0.000 1.181 180 A CA 1.026 52.987 52.037 -0.126 0.000 0.623 180 A CB -0.684 18.198 19.000 -0.197 0.000 0.818 180 A HN 0.249 nan 8.150 nan 0.000 0.443 181 L N -0.079 121.058 121.223 -0.143 0.000 2.046 181 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 181 L C 2.360 179.186 176.870 -0.074 0.000 1.077 181 L CA 1.983 56.759 54.840 -0.107 0.000 0.747 181 L CB -0.631 41.364 42.059 -0.106 0.000 0.896 181 L HN 0.324 nan 8.230 nan 0.000 0.432 182 R N -0.247 120.211 120.500 -0.070 0.000 2.081 182 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 182 R C 2.253 178.520 176.300 -0.055 0.000 1.131 182 R CA 1.968 58.035 56.100 -0.055 0.000 0.960 182 R CB -0.596 29.673 30.300 -0.051 0.000 0.856 182 R HN 0.485 nan 8.270 nan 0.000 0.436 183 I N 0.517 121.049 120.570 -0.062 0.000 2.226 183 I HA -0.219 3.950 4.170 -0.000 0.000 0.245 183 I C 2.661 178.737 176.117 -0.069 0.000 1.100 183 I CA 1.256 62.517 61.300 -0.064 0.000 1.374 183 I CB -0.565 37.395 38.000 -0.066 0.000 1.057 183 I HN 0.103 nan 8.210 nan 0.000 0.413 184 A N 0.969 123.751 122.820 -0.064 0.000 1.902 184 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 184 A C 2.453 180.009 177.584 -0.048 0.000 1.181 184 A CA 1.780 53.781 52.037 -0.060 0.000 0.623 184 A CB -0.972 18.001 19.000 -0.046 0.000 0.818 184 A HN 0.252 nan 8.150 nan 0.000 0.443 185 V N -0.010 119.879 119.914 -0.042 0.000 2.392 185 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 185 V C 3.002 179.076 176.094 -0.033 0.000 1.059 185 V CA 1.916 64.197 62.300 -0.032 0.000 1.051 185 V CB -1.434 30.371 31.823 -0.030 0.000 0.658 185 V HN 0.610 nan 8.190 nan 0.000 0.455 186 A N 0.209 123.004 122.820 -0.042 0.000 1.877 186 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 186 A C 2.449 180.006 177.584 -0.045 0.000 1.186 186 A CA 2.146 54.159 52.037 -0.041 0.000 0.620 186 A CB -0.821 18.151 19.000 -0.046 0.000 0.822 186 A HN 0.577 nan 8.150 nan 0.000 0.443 187 A N -0.344 122.440 122.820 -0.060 0.000 1.902 187 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 187 A C 2.177 179.737 177.584 -0.040 0.000 1.181 187 A CA 1.469 53.467 52.037 -0.065 0.000 0.623 187 A CB -0.587 18.351 19.000 -0.103 0.000 0.818 187 A HN 0.469 nan 8.150 nan 0.000 0.443 188 L N -1.311 119.892 121.223 -0.033 0.000 2.093 188 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 188 L C 2.858 179.721 176.870 -0.013 0.000 1.085 188 L CA 0.923 55.753 54.840 -0.016 0.000 0.755 188 L CB -0.472 41.581 42.059 -0.010 0.000 0.904 188 L HN 0.279 nan 8.230 nan 0.000 0.435 189 R N 0.621 121.111 120.500 -0.018 0.000 2.096 189 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 189 R C 1.292 177.584 176.300 -0.013 0.000 1.127 189 R CA 1.134 57.225 56.100 -0.015 0.000 0.968 189 R CB -0.540 29.749 30.300 -0.018 0.000 0.861 189 R HN 0.247 nan 8.270 nan 0.000 0.440 190 A N 0.584 123.393 122.820 -0.017 0.000 3.077 190 A HA 0.278 4.598 4.320 -0.000 0.000 0.255 190 A C 1.139 178.718 177.584 -0.009 0.000 1.728 190 A CA 0.374 52.403 52.037 -0.014 0.000 1.383 190 A CB -0.614 18.375 19.000 -0.018 0.000 1.097 190 A HN 0.334 nan 8.150 nan 0.000 0.634 191 G N -0.541 108.256 108.800 -0.006 0.000 3.088 191 G HA2 0.296 4.256 3.960 -0.000 0.000 0.217 191 G HA3 0.296 4.256 3.960 -0.000 0.000 0.217 191 G C 0.561 175.461 174.900 0.000 0.000 1.159 191 G CA 0.334 45.434 45.100 -0.001 0.000 0.760 191 G HN 0.522 nan 8.290 nan 0.000 0.550 205 V N 0.723 120.637 119.914 -0.000 0.000 3.455 205 V HA 0.345 4.465 4.120 -0.000 0.000 0.250 205 V C 2.705 178.802 176.094 0.005 0.000 1.230 205 V CA 1.842 64.144 62.300 0.002 0.000 1.105 205 V CB 0.567 32.391 31.823 0.001 0.000 0.850 205 V HN 1.043 nan 8.190 nan 0.000 0.461 206 A N 0.457 123.280 122.820 0.005 0.000 2.121 206 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 206 A C 2.144 179.733 177.584 0.008 0.000 1.154 206 A CA 1.632 53.673 52.037 0.006 0.000 0.679 206 A CB -0.348 18.654 19.000 0.004 0.000 0.795 206 A HN 0.666 nan 8.150 nan 0.000 0.458 207 S N -1.656 114.049 115.700 0.008 0.000 2.605 207 S HA 0.469 4.938 4.470 -0.000 0.000 0.217 207 S C 0.038 174.648 174.600 0.016 0.000 0.958 207 S CA -0.282 57.924 58.200 0.010 0.000 0.919 207 S CB -0.249 62.955 63.200 0.007 0.000 0.780 207 S HN 0.097 nan 8.310 nan 0.000 0.507 208 L N 1.253 122.487 121.223 0.018 0.000 2.333 208 L HA 0.636 4.975 4.340 -0.000 0.000 0.263 208 L C -0.455 176.435 176.870 0.034 0.000 1.014 208 L CA -0.771 54.083 54.840 0.024 0.000 0.820 208 L CB 1.863 43.932 42.059 0.017 0.000 1.352 208 L HN 0.285 nan 8.230 nan 0.000 0.421 209 E N 0.937 121.165 120.200 0.046 0.000 2.244 209 E HA 0.648 4.997 4.350 -0.000 0.000 0.260 209 E C -1.928 174.713 176.600 0.068 0.000 0.884 209 E CA -0.331 56.105 56.400 0.061 0.000 0.777 209 E CB 1.906 31.653 29.700 0.079 0.000 1.197 209 E HN 0.357 nan 8.360 nan 0.000 0.416 210 V N 2.292 122.238 119.914 0.054 0.000 2.789 210 V HA 0.930 5.049 4.120 -0.000 0.000 0.311 210 V C -0.630 175.479 176.094 0.024 0.000 1.073 210 V CA -0.441 61.891 62.300 0.053 0.000 0.921 210 V CB 1.692 33.526 31.823 0.020 0.000 1.009 210 V HN 0.818 nan 8.190 nan 0.000 0.426 211 A N 3.187 126.035 122.820 0.046 0.000 2.601 211 A HA 0.957 5.277 4.320 -0.000 0.000 0.291 211 A C -1.246 176.364 177.584 0.043 0.000 1.075 211 A CA -0.297 51.686 52.037 -0.091 0.000 0.671 211 A CB 2.020 20.829 19.000 -0.318 0.000 1.277 211 A HN 1.700 nan 8.150 nan 0.000 0.417 212 V N -1.685 118.184 119.914 -0.076 0.000 3.078 212 V HA 0.766 4.886 4.120 -0.000 0.000 0.311 212 V C -0.748 175.421 176.094 0.124 0.000 1.138 212 V CA -0.851 61.512 62.300 0.105 0.000 1.007 212 V CB 1.885 33.783 31.823 0.125 0.000 1.045 212 V HN 0.822 nan 8.190 nan 0.000 0.432 213 L N 2.196 123.567 121.223 0.247 0.000 2.321 213 L HA 0.422 4.762 4.340 -0.000 0.000 0.272 213 L C -0.372 176.589 176.870 0.152 0.000 1.050 213 L CA -0.172 54.825 54.840 0.261 0.000 0.893 213 L CB 0.801 43.041 42.059 0.302 0.000 1.272 213 L HN 0.807 nan 8.230 nan 0.000 0.435 214 D N 2.735 123.214 120.400 0.132 0.000 2.416 214 D HA 0.130 4.770 4.640 -0.000 0.000 0.240 214 D C 1.149 177.499 176.300 0.083 0.000 1.250 214 D CA -0.011 54.050 54.000 0.102 0.000 0.967 214 D CB 1.521 42.384 40.800 0.105 0.000 1.059 214 D HN 0.545 nan 8.370 nan 0.000 0.512 215 A N 4.080 126.915 122.820 0.024 0.000 2.186 215 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 215 A C 1.861 179.483 177.584 0.063 0.000 1.159 215 A CA 1.003 53.053 52.037 0.022 0.000 0.680 215 A CB -0.371 18.596 19.000 -0.055 0.000 0.787 215 A HN 0.557 nan 8.150 nan 0.000 0.467 216 N N -0.691 118.060 118.700 0.083 0.000 2.336 216 N HA 0.012 4.752 4.740 -0.000 0.000 0.189 216 N C 0.358 176.046 175.510 0.297 0.000 1.113 216 N CA -0.032 53.100 53.050 0.138 0.000 0.858 216 N CB 0.068 38.608 38.487 0.088 0.000 0.970 216 N HN 0.141 nan 8.380 nan 0.000 0.471 217 R N 0.897 121.539 120.500 0.237 0.000 2.490 217 R HA 0.170 4.510 4.340 -0.000 0.000 0.278 217 R C -1.426 174.988 176.300 0.190 0.000 1.069 217 R CA -1.726 54.483 56.100 0.182 0.000 1.080 217 R CB 0.321 30.693 30.300 0.120 0.000 1.030 217 R HN 0.165 nan 8.270 nan 0.000 0.491 218 P HA -0.151 nan 4.420 nan 0.000 0.213 218 P C 0.794 178.048 177.300 -0.076 0.000 1.170 218 P CA 1.514 64.372 63.100 -0.404 0.000 0.898 218 P CB 0.549 32.003 31.700 -0.410 0.000 0.787 219 R N -1.051 119.438 120.500 -0.017 0.000 2.207 219 R HA 0.199 4.539 4.340 -0.000 0.000 0.180 219 R C 0.850 177.186 176.300 0.060 0.000 1.445 219 R CA -0.119 56.003 56.100 0.037 0.000 1.217 219 R CB 0.447 30.747 30.300 -0.001 0.000 1.135 219 R HN -0.104 nan 8.270 nan 0.000 0.481 220 R N 1.437 121.963 120.500 0.043 0.000 2.351 220 R HA 0.187 4.527 4.340 -0.000 0.000 0.321 220 R C 0.654 177.031 176.300 0.129 0.000 1.182 220 R CA 0.164 56.307 56.100 0.071 0.000 1.011 220 R CB 1.114 31.451 30.300 0.062 0.000 1.048 220 R HN 0.383 nan 8.270 nan 0.000 0.490 221 A N 4.081 126.993 122.820 0.154 0.000 2.024 221 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 221 A C 0.660 178.382 177.584 0.230 0.000 1.164 221 A CA 0.635 52.778 52.037 0.176 0.000 0.643 221 A CB -0.211 18.890 19.000 0.168 0.000 0.806 221 A HN 0.628 nan 8.150 nan 0.000 0.451 222 F N 1.314 121.327 119.950 0.105 0.000 2.543 222 F HA 0.373 4.900 4.527 -0.000 0.000 0.375 222 F C 0.579 176.441 175.800 0.103 0.000 1.075 222 F CA 0.237 58.310 58.000 0.121 0.000 1.225 222 F CB 0.352 39.416 39.000 0.106 0.000 1.099 222 F HN 0.120 nan 8.300 nan 0.000 0.561 223 R N 5.647 125.879 120.500 -0.447 0.000 2.564 223 R HA 0.385 4.725 4.340 -0.000 0.000 0.284 223 R C -1.044 174.987 176.300 -0.449 0.000 1.031 223 R CA -1.007 54.913 56.100 -0.301 0.000 0.904 223 R CB 1.989 32.233 30.300 -0.094 0.000 1.199 223 R HN 0.593 nan 8.270 nan 0.000 0.443 224 R N 2.707 123.045 120.500 -0.270 0.000 2.254 224 R HA 0.371 4.711 4.340 -0.000 0.000 0.318 224 R C -0.155 176.101 176.300 -0.074 0.000 1.031 224 R CA -0.361 55.639 56.100 -0.167 0.000 0.905 224 R CB 0.931 31.214 30.300 -0.030 0.000 1.050 224 R HN 0.461 nan 8.270 nan 0.000 0.456 225 I N 2.647 123.182 120.570 -0.058 0.000 2.291 225 I HA 0.125 4.295 4.170 -0.000 0.000 0.290 225 I C 0.544 176.655 176.117 -0.010 0.000 1.050 225 I CA -0.051 61.232 61.300 -0.029 0.000 1.245 225 I CB 1.339 39.321 38.000 -0.031 0.000 1.405 225 I HN 0.506 nan 8.210 nan 0.000 0.478 226 T N 3.678 118.231 114.554 -0.002 0.000 2.916 226 T HA 0.699 5.048 4.350 -0.000 0.000 0.292 226 T C 0.648 175.351 174.700 0.006 0.000 1.055 226 T CA 0.495 62.599 62.100 0.007 0.000 1.009 226 T CB 1.659 70.537 68.868 0.016 0.000 1.118 226 T HN 0.932 nan 8.240 nan 0.000 0.497 227 G N 2.845 111.649 108.800 0.008 0.000 2.651 227 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.315 227 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.315 227 G C 1.327 176.229 174.900 0.002 0.000 1.258 227 G CA 1.034 46.137 45.100 0.006 0.000 1.002 227 G HN 1.297 nan 8.290 nan 0.000 0.551 228 S N 0.706 116.408 115.700 0.003 0.000 2.359 228 S HA -0.012 4.458 4.470 -0.000 0.000 0.224 228 S C 2.834 177.433 174.600 -0.001 0.000 1.035 228 S CA 2.701 60.901 58.200 0.001 0.000 1.018 228 S CB -0.788 62.413 63.200 0.002 0.000 0.876 228 S HN 1.664 nan 8.310 nan 0.000 0.448 229 A N 1.551 124.370 122.820 -0.001 0.000 1.902 229 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 229 A C 2.142 179.721 177.584 -0.009 0.000 1.181 229 A CA 1.485 53.520 52.037 -0.004 0.000 0.623 229 A CB -0.718 18.280 19.000 -0.002 0.000 0.818 229 A HN 0.413 nan 8.150 nan 0.000 0.443 230 L N -0.377 120.841 121.223 -0.008 0.000 2.083 230 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 230 L C 2.387 179.249 176.870 -0.013 0.000 1.083 230 L CA 2.740 57.572 54.840 -0.012 0.000 0.752 230 L CB -0.894 41.160 42.059 -0.008 0.000 0.899 230 L HN 0.482 nan 8.230 nan 0.000 0.433 231 Q N -0.092 119.702 119.800 -0.009 0.000 2.084 231 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 231 Q C 2.163 178.156 176.000 -0.012 0.000 0.978 231 Q CA 2.159 57.957 55.803 -0.009 0.000 0.844 231 Q CB -0.463 28.272 28.738 -0.006 0.000 0.898 231 Q HN 0.610 nan 8.270 nan 0.000 0.426 232 A N 0.167 122.981 122.820 -0.011 0.000 1.902 232 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 232 A C 2.102 179.676 177.584 -0.017 0.000 1.181 232 A CA 1.426 53.456 52.037 -0.012 0.000 0.623 232 A CB -0.765 18.229 19.000 -0.009 0.000 0.818 232 A HN 0.464 nan 8.150 nan 0.000 0.443 233 L N -0.667 120.543 121.223 -0.021 0.000 2.083 233 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 233 L C 2.579 179.429 176.870 -0.034 0.000 1.083 233 L CA 0.810 55.632 54.840 -0.031 0.000 0.752 233 L CB -0.541 41.493 42.059 -0.040 0.000 0.899 233 L HN 0.403 nan 8.230 nan 0.000 0.433 234 L N -0.304 120.902 121.223 -0.028 0.000 2.083 234 L HA -0.035 4.305 4.340 -0.000 0.000 0.209 234 L C 1.131 177.987 176.870 -0.025 0.000 1.083 234 L CA 1.553 56.377 54.840 -0.027 0.000 0.752 234 L CB -0.142 41.904 42.059 -0.021 0.000 0.899 234 L HN -0.064 nan 8.230 nan 0.000 0.433 235 V N 0.000 119.902 119.914 -0.021 0.000 2.409 235 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 235 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 235 V CB 0.000 31.814 31.823 -0.014 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556