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 2xg5_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSLDRTRAV FDGSEKSMTL DISNDNKQLP YLAQAWIENE NQEKIITGPV DATA SEQUENCE IATPPVQRLE PGAKSMVRLS TTPDISKLPQ DRESLFYFNL REIPPRSEKA DATA SEQUENCE NVLQIALQTK IKLFYRPAAI KTRPNEVWQD QLILNKVSGG YRIENPTPYY DATA SEQUENCE VTVIGLGGSE KQAEEGEFET VMLSPRSEQT VKSANYNTPY LSYINDYGGR DATA SEQUENCE PVLSFIcNGS RcSVKKE 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.418 177.584 -0.277 0.000 1.274 1 A CA 0.000 51.744 52.037 -0.489 0.000 0.836 1 A CB 0.000 18.171 19.000 -1.381 0.000 0.831 2 V N 3.318 123.120 119.914 -0.188 0.000 2.488 2 V HA 0.548 4.668 4.120 -0.001 0.000 0.277 2 V C 0.435 176.509 176.094 -0.032 0.000 1.046 2 V CA 0.525 62.786 62.300 -0.066 0.000 0.986 2 V CB 0.870 32.700 31.823 0.013 0.000 0.989 2 V HN 0.821 nan 8.190 nan 0.000 0.475 3 S N 5.382 121.073 115.700 -0.015 0.000 2.599 3 S HA 0.858 5.328 4.470 -0.001 0.000 0.294 3 S C -1.025 173.591 174.600 0.026 0.000 1.094 3 S CA -0.855 57.345 58.200 0.001 0.000 0.931 3 S CB 2.147 65.341 63.200 -0.010 0.000 1.093 3 S HN 0.506 nan 8.310 nan 0.000 0.488 4 L N 1.374 122.620 121.223 0.038 0.000 2.334 4 L HA 0.568 4.907 4.340 -0.001 0.000 0.273 4 L C 0.303 177.190 176.870 0.029 0.000 1.013 4 L CA -0.363 54.508 54.840 0.052 0.000 0.816 4 L CB 1.563 43.682 42.059 0.099 0.000 1.278 4 L HN 0.909 nan 8.230 nan 0.000 0.431 5 D N 2.060 122.468 120.400 0.013 0.000 2.336 5 D HA 0.024 4.664 4.640 -0.001 0.000 0.229 5 D C -0.022 176.286 176.300 0.014 0.000 1.061 5 D CA 0.171 54.176 54.000 0.008 0.000 0.875 5 D CB -0.003 40.795 40.800 -0.003 0.000 0.904 5 D HN 0.567 nan 8.370 nan 0.000 0.525 6 R N -2.257 118.255 120.500 0.019 0.000 2.690 6 R HA 0.388 4.728 4.340 -0.001 0.000 0.269 6 R C -0.047 176.278 176.300 0.041 0.000 1.037 6 R CA -0.550 55.569 56.100 0.031 0.000 0.877 6 R CB -0.043 30.270 30.300 0.022 0.000 1.255 6 R HN -0.114 nan 8.270 nan 0.000 0.467 7 T N -1.984 112.602 114.554 0.053 0.000 3.060 7 T HA 0.197 4.547 4.350 -0.001 0.000 0.249 7 T C 0.412 175.150 174.700 0.064 0.000 1.079 7 T CA -0.199 61.937 62.100 0.061 0.000 1.013 7 T CB -0.100 68.807 68.868 0.065 0.000 0.975 7 T HN 0.663 nan 8.240 nan 0.000 0.518 8 R N 0.108 120.645 120.500 0.061 0.000 2.710 8 R HA 0.802 5.142 4.340 -0.001 0.000 0.270 8 R C -2.038 174.280 176.300 0.030 0.000 1.021 8 R CA -0.934 55.192 56.100 0.042 0.000 0.889 8 R CB 1.235 31.637 30.300 0.170 0.000 1.243 8 R HN 0.084 nan 8.270 nan 0.000 0.464 9 A N 1.363 124.177 122.820 -0.011 0.000 2.355 9 A HA 0.617 4.936 4.320 -0.001 0.000 0.317 9 A C -0.902 176.747 177.584 0.108 0.000 1.094 9 A CA -0.795 51.248 52.037 0.011 0.000 0.764 9 A CB 1.955 20.919 19.000 -0.059 0.000 1.230 9 A HN 0.386 nan 8.150 nan 0.000 0.448 10 V N 2.381 122.371 119.914 0.126 0.000 2.370 10 V HA 0.331 4.451 4.120 -0.001 0.000 0.283 10 V C -0.686 175.481 176.094 0.122 0.000 1.023 10 V CA -0.202 62.209 62.300 0.185 0.000 0.857 10 V CB 0.942 32.844 31.823 0.132 0.000 0.985 10 V HN 0.767 nan 8.190 nan 0.000 0.443 11 F N 4.223 124.214 119.950 0.069 0.000 2.371 11 F HA 0.392 4.919 4.527 -0.000 0.000 0.363 11 F C 0.488 176.269 175.800 -0.032 0.000 1.122 11 F CA -0.551 57.474 58.000 0.042 0.000 1.129 11 F CB 0.833 39.903 39.000 0.116 0.000 1.173 11 F HN 0.571 nan 8.300 nan 0.000 0.489 12 D N 4.511 124.792 120.400 -0.198 0.000 2.338 12 D HA 0.131 4.771 4.640 -0.001 0.000 0.255 12 D C 1.226 177.540 176.300 0.023 0.000 1.237 12 D CA 0.097 54.032 54.000 -0.108 0.000 0.883 12 D CB 1.507 42.213 40.800 -0.157 0.000 1.087 12 D HN 0.755 nan 8.370 nan 0.000 0.485 13 G N 2.326 111.141 108.800 0.024 0.000 2.625 13 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.214 13 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.214 13 G C 1.344 176.336 174.900 0.153 0.000 1.132 13 G CA 0.743 45.935 45.100 0.153 0.000 0.782 13 G HN 0.535 nan 8.290 nan 0.000 0.538 14 S N -0.201 115.534 115.700 0.059 0.000 2.555 14 S HA 0.098 4.568 4.470 -0.001 0.000 0.230 14 S C 0.604 175.237 174.600 0.056 0.000 0.978 14 S CA 0.169 58.398 58.200 0.049 0.000 0.934 14 S CB 0.070 63.278 63.200 0.012 0.000 0.766 14 S HN 0.416 nan 8.310 nan 0.000 0.533 15 E N -0.350 119.891 120.200 0.067 0.000 2.339 15 E HA 0.543 4.893 4.350 -0.001 0.000 0.262 15 E C 0.455 177.174 176.600 0.197 0.000 0.934 15 E CA -0.520 55.910 56.400 0.050 0.000 0.802 15 E CB 1.276 30.925 29.700 -0.084 0.000 1.275 15 E HN 0.124 nan 8.360 nan 0.000 0.427 16 K N -0.012 120.485 120.400 0.162 0.000 2.323 16 K HA 0.111 4.431 4.320 -0.001 0.000 0.197 16 K C 0.979 177.788 176.600 0.349 0.000 1.043 16 K CA 1.142 57.575 56.287 0.244 0.000 0.997 16 K CB 0.139 32.716 32.500 0.127 0.000 0.807 16 K HN 0.542 nan 8.250 nan 0.000 0.497 17 S N -1.123 114.692 115.700 0.192 0.000 2.588 17 S HA 0.762 5.232 4.470 -0.001 0.000 0.269 17 S C -0.592 173.943 174.600 -0.108 0.000 1.157 17 S CA -0.335 57.958 58.200 0.155 0.000 0.824 17 S CB 1.109 64.372 63.200 0.105 0.000 1.126 17 S HN 0.755 nan 8.310 nan 0.000 0.464 18 M N -0.092 119.455 119.600 -0.089 0.000 2.683 18 M HA 0.794 5.274 4.480 -0.001 0.000 0.274 18 M C -1.164 175.090 176.300 -0.075 0.000 1.272 18 M CA -0.720 54.485 55.300 -0.158 0.000 0.833 18 M CB 1.830 34.241 32.600 -0.315 0.000 1.708 18 M HN 0.819 nan 8.290 nan 0.000 0.463 19 T N -0.039 114.464 114.554 -0.085 0.000 2.908 19 T HA 0.809 5.158 4.350 -0.001 0.000 0.290 19 T C -0.794 173.843 174.700 -0.105 0.000 1.034 19 T CA -0.869 61.186 62.100 -0.075 0.000 1.010 19 T CB 1.671 70.511 68.868 -0.045 0.000 1.068 19 T HN 0.720 nan 8.240 nan 0.000 0.481 20 L N 1.730 122.873 121.223 -0.132 0.000 2.346 20 L HA 0.550 4.890 4.340 -0.001 0.000 0.276 20 L C -0.680 176.143 176.870 -0.078 0.000 1.006 20 L CA -1.211 53.542 54.840 -0.145 0.000 0.817 20 L CB 1.742 43.623 42.059 -0.295 0.000 1.272 20 L HN 0.630 nan 8.230 nan 0.000 0.421 21 D N 3.124 123.495 120.400 -0.048 0.000 2.302 21 D HA 0.582 5.222 4.640 -0.001 0.000 0.248 21 D C -0.153 176.147 176.300 -0.001 0.000 1.094 21 D CA 0.078 54.068 54.000 -0.017 0.000 0.897 21 D CB 1.890 42.684 40.800 -0.011 0.000 1.200 21 D HN 0.422 nan 8.370 nan 0.000 0.429 22 I N -2.384 118.196 120.570 0.017 0.000 3.042 22 I HA 0.729 4.899 4.170 -0.001 0.000 0.310 22 I C -0.672 175.459 176.117 0.022 0.000 1.117 22 I CA -0.855 60.464 61.300 0.032 0.000 1.003 22 I CB 2.428 40.464 38.000 0.061 0.000 1.228 22 I HN 0.171 nan 8.210 nan 0.000 0.443 23 S N 2.067 117.777 115.700 0.017 0.000 2.546 23 S HA 0.396 4.865 4.470 -0.001 0.000 0.272 23 S C -1.323 173.272 174.600 -0.007 0.000 1.140 23 S CA -0.652 57.551 58.200 0.005 0.000 0.920 23 S CB 1.457 64.656 63.200 -0.003 0.000 1.083 23 S HN 0.782 nan 8.310 nan 0.000 0.476 24 N N 2.988 121.685 118.700 -0.005 0.000 2.439 24 N HA 0.229 4.969 4.740 -0.001 0.000 0.243 24 N C 0.113 175.590 175.510 -0.055 0.000 1.088 24 N CA -0.215 52.813 53.050 -0.037 0.000 0.940 24 N CB 0.726 39.219 38.487 0.010 0.000 1.180 24 N HN 0.567 nan 8.380 nan 0.000 0.505 25 D N 0.663 121.009 120.400 -0.089 0.000 2.363 25 D HA -0.091 4.549 4.640 -0.001 0.000 0.220 25 D C -0.023 176.227 176.300 -0.083 0.000 0.994 25 D CA 0.473 54.430 54.000 -0.072 0.000 0.890 25 D CB -0.008 40.750 40.800 -0.070 0.000 0.906 25 D HN 0.487 nan 8.370 nan 0.000 0.530 26 N N 1.031 119.653 118.700 -0.131 0.000 2.430 26 N HA -0.035 4.704 4.740 -0.001 0.000 0.265 26 N C 0.408 175.910 175.510 -0.013 0.000 1.100 26 N CA 0.032 53.026 53.050 -0.093 0.000 0.961 26 N CB 0.908 39.285 38.487 -0.184 0.000 1.075 26 N HN -0.293 nan 8.380 nan 0.000 0.478 27 K N 2.738 123.141 120.400 0.005 0.000 2.417 27 K HA 0.143 4.462 4.320 -0.001 0.000 0.196 27 K C 1.174 177.796 176.600 0.036 0.000 1.023 27 K CA 0.357 56.655 56.287 0.019 0.000 1.122 27 K CB 0.202 32.708 32.500 0.010 0.000 0.850 27 K HN 0.684 nan 8.250 nan 0.000 0.521 28 Q N -0.645 119.188 119.800 0.055 0.000 2.442 28 Q HA 0.358 4.698 4.340 -0.001 0.000 0.228 28 Q C 0.197 176.247 176.000 0.083 0.000 0.902 28 Q CA 0.377 56.217 55.803 0.062 0.000 0.933 28 Q CB 0.632 29.407 28.738 0.062 0.000 1.071 28 Q HN 0.243 nan 8.270 nan 0.000 0.562 29 L N 2.031 123.338 121.223 0.140 0.000 2.401 29 L HA 0.490 4.829 4.340 -0.001 0.000 0.266 29 L C -2.518 174.491 176.870 0.231 0.000 0.991 29 L CA -2.410 52.526 54.840 0.160 0.000 0.818 29 L CB 2.429 44.599 42.059 0.184 0.000 1.321 29 L HN -0.101 nan 8.230 nan 0.000 0.413 30 P HA 0.183 nan 4.420 nan 0.000 0.275 30 P C -1.681 175.700 177.300 0.135 0.000 1.227 30 P CA -0.025 63.159 63.100 0.139 0.000 0.781 30 P CB 0.675 32.405 31.700 0.050 0.000 0.906 31 Y N 0.741 121.054 120.300 0.021 0.000 2.499 31 Y HA 0.449 4.999 4.550 -0.001 0.000 0.347 31 Y C 0.360 176.277 175.900 0.028 0.000 0.987 31 Y CA -1.294 56.820 58.100 0.024 0.000 1.044 31 Y CB 2.357 40.832 38.460 0.025 0.000 1.245 31 Y HN 0.209 nan 8.280 nan 0.000 0.461 32 L N 2.504 123.809 121.223 0.138 0.000 2.357 32 L HA 0.831 5.171 4.340 -0.001 0.000 0.273 32 L C -0.659 176.291 176.870 0.134 0.000 1.080 32 L CA -0.244 54.659 54.840 0.106 0.000 0.803 32 L CB 1.041 43.137 42.059 0.061 0.000 1.174 32 L HN 0.703 nan 8.230 nan 0.000 0.443 33 A N 4.881 127.769 122.820 0.114 0.000 2.311 33 A HA 0.513 4.833 4.320 -0.001 0.000 0.306 33 A C -0.886 176.767 177.584 0.115 0.000 1.189 33 A CA -0.497 51.608 52.037 0.113 0.000 0.791 33 A CB 0.928 19.991 19.000 0.104 0.000 1.172 33 A HN 0.718 nan 8.150 nan 0.000 0.481 34 Q N 1.796 121.677 119.800 0.134 0.000 2.256 34 Q HA 0.698 5.037 4.340 -0.001 0.000 0.257 34 Q C -0.626 175.481 176.000 0.177 0.000 0.936 34 Q CA -0.508 55.403 55.803 0.180 0.000 0.903 34 Q CB 1.606 30.482 28.738 0.229 0.000 1.263 34 Q HN 0.941 nan 8.270 nan 0.000 0.440 35 A N 3.980 126.913 122.820 0.188 0.000 2.386 35 A HA 0.818 5.138 4.320 -0.001 0.000 0.311 35 A C -1.813 175.901 177.584 0.216 0.000 1.068 35 A CA -0.579 51.484 52.037 0.044 0.000 0.743 35 A CB 0.622 19.704 19.000 0.137 0.000 1.258 35 A HN 0.854 nan 8.150 nan 0.000 0.429 36 W N 1.412 122.583 121.300 -0.215 0.000 3.005 36 W HA 0.751 5.410 4.660 -0.001 0.000 0.343 36 W C -2.000 174.456 176.519 -0.104 0.000 1.243 36 W CA -0.932 56.354 57.345 -0.099 0.000 1.186 36 W CB 0.659 30.078 29.460 -0.068 0.000 1.453 36 W HN 0.443 nan 8.180 nan 0.000 0.575 37 I N 1.896 122.603 120.570 0.229 0.000 2.562 37 I HA 0.470 4.640 4.170 -0.001 0.000 0.301 37 I C -0.225 176.082 176.117 0.316 0.000 1.003 37 I CA -1.214 60.186 61.300 0.167 0.000 1.127 37 I CB 1.377 39.458 38.000 0.135 0.000 1.304 37 I HN 0.662 nan 8.210 nan 0.000 0.446 38 E N 2.644 123.021 120.200 0.296 0.000 2.299 38 E HA 0.305 4.655 4.350 -0.001 0.000 0.265 38 E C -0.646 176.178 176.600 0.372 0.000 0.911 38 E CA -0.808 55.788 56.400 0.326 0.000 0.789 38 E CB 1.935 31.801 29.700 0.277 0.000 1.246 38 E HN 0.634 nan 8.360 nan 0.000 0.427 39 N N 0.136 118.993 118.700 0.262 0.000 2.381 39 N HA -0.078 4.661 4.740 -0.001 0.000 0.289 39 N C 0.772 176.325 175.510 0.072 0.000 1.288 39 N CA -0.017 53.095 53.050 0.103 0.000 0.960 39 N CB 0.081 38.595 38.487 0.045 0.000 1.116 39 N HN 0.672 nan 8.380 nan 0.000 0.557 40 E N -1.581 118.565 120.200 -0.090 0.000 2.268 40 E HA -0.119 4.231 4.350 -0.001 0.000 0.195 40 E C -0.004 176.688 176.600 0.153 0.000 0.995 40 E CA 0.821 57.224 56.400 0.005 0.000 0.836 40 E CB -0.388 29.272 29.700 -0.067 0.000 0.763 40 E HN 0.435 nan 8.360 nan 0.000 0.491 41 N N 1.086 119.838 118.700 0.087 0.000 2.313 41 N HA 0.008 4.747 4.740 -0.001 0.000 0.207 41 N C -0.435 175.091 175.510 0.026 0.000 1.141 41 N CA 0.242 53.328 53.050 0.061 0.000 0.830 41 N CB 0.480 38.989 38.487 0.036 0.000 1.008 41 N HN 0.250 nan 8.380 nan 0.000 0.481 42 Q N -0.328 119.492 119.800 0.033 0.000 2.481 42 Q HA -0.211 4.129 4.340 -0.001 0.000 0.272 42 Q C -1.022 174.999 176.000 0.035 0.000 1.157 42 Q CA 0.896 56.666 55.803 -0.056 0.000 0.935 42 Q CB -1.717 26.864 28.738 -0.262 0.000 1.338 42 Q HN 0.531 nan 8.270 nan 0.000 0.494 43 E N 0.776 121.020 120.200 0.073 0.000 2.197 43 E HA 0.321 4.670 4.350 -0.001 0.000 0.281 43 E C -0.495 176.178 176.600 0.122 0.000 0.995 43 E CA -0.696 55.747 56.400 0.073 0.000 0.808 43 E CB 1.033 30.762 29.700 0.049 0.000 1.093 43 E HN 0.051 nan 8.360 nan 0.000 0.394 44 K N 2.995 123.460 120.400 0.108 0.000 2.412 44 K HA 0.168 4.488 4.320 -0.001 0.000 0.281 44 K C 0.240 176.908 176.600 0.114 0.000 1.027 44 K CA 0.141 56.513 56.287 0.142 0.000 0.989 44 K CB 0.199 32.688 32.500 -0.017 0.000 0.935 44 K HN 0.462 nan 8.250 nan 0.000 0.475 45 I N -0.382 120.287 120.570 0.164 0.000 2.750 45 I HA 0.368 4.537 4.170 -0.001 0.000 0.308 45 I C 0.132 176.306 176.117 0.095 0.000 1.016 45 I CA -0.775 60.594 61.300 0.117 0.000 1.098 45 I CB 1.324 39.412 38.000 0.146 0.000 1.279 45 I HN 0.501 nan 8.210 nan 0.000 0.454 46 I N 1.884 122.487 120.570 0.055 0.000 4.399 46 I HA 0.034 4.204 4.170 -0.001 0.000 0.301 46 I C 1.834 177.967 176.117 0.026 0.000 1.198 46 I CA 1.593 62.918 61.300 0.041 0.000 1.315 46 I CB 0.166 38.175 38.000 0.015 0.000 1.452 46 I HN 0.865 nan 8.210 nan 0.000 0.457 47 T N -1.066 113.498 114.554 0.015 0.000 3.107 47 T HA 0.639 4.989 4.350 -0.001 0.000 0.249 47 T C 0.881 175.574 174.700 -0.012 0.000 1.096 47 T CA 0.337 62.439 62.100 0.003 0.000 1.012 47 T CB -0.247 68.622 68.868 0.001 0.000 0.977 47 T HN 0.667 nan 8.240 nan 0.000 0.527 48 G N 1.738 110.528 108.800 -0.018 0.000 2.356 48 G HA2 0.353 4.312 3.960 -0.001 0.000 0.300 48 G HA3 0.353 4.312 3.960 -0.001 0.000 0.300 48 G C -2.735 172.137 174.900 -0.046 0.000 1.331 48 G CA -0.399 44.666 45.100 -0.059 0.000 0.905 48 G HN -0.074 nan 8.290 nan 0.000 0.587 49 P HA 0.308 nan 4.420 nan 0.000 0.261 49 P C -0.009 177.088 177.300 -0.339 0.000 1.268 49 P CA 0.211 63.195 63.100 -0.194 0.000 0.833 49 P CB 0.658 32.243 31.700 -0.193 0.000 1.231 50 V N 2.472 122.135 119.914 -0.417 0.000 2.540 50 V HA 0.441 4.561 4.120 -0.001 0.000 0.302 50 V C 0.360 176.319 176.094 -0.224 0.000 1.035 50 V CA -0.966 61.062 62.300 -0.454 0.000 0.873 50 V CB 2.224 33.579 31.823 -0.779 0.000 0.992 50 V HN -0.016 nan 8.190 nan 0.000 0.428 51 I N 1.382 121.880 120.570 -0.120 0.000 2.846 51 I HA 1.036 5.206 4.170 -0.001 0.000 0.307 51 I C -0.256 175.889 176.117 0.046 0.000 1.053 51 I CA -0.957 60.333 61.300 -0.017 0.000 1.050 51 I CB 2.366 40.365 38.000 -0.001 0.000 1.239 51 I HN 0.615 nan 8.210 nan 0.000 0.439 52 A N 3.020 125.906 122.820 0.110 0.000 2.331 52 A HA 0.849 5.169 4.320 -0.001 0.000 0.320 52 A C -0.269 177.401 177.584 0.143 0.000 1.138 52 A CA -0.390 51.751 52.037 0.174 0.000 0.790 52 A CB 1.136 20.322 19.000 0.309 0.000 1.206 52 A HN 0.897 nan 8.150 nan 0.000 0.470 53 T N 0.620 115.248 114.554 0.123 0.000 2.909 53 T HA 0.800 5.149 4.350 -0.001 0.000 0.299 53 T C -3.214 171.543 174.700 0.095 0.000 1.073 53 T CA -1.923 60.236 62.100 0.097 0.000 0.999 53 T CB 2.063 70.972 68.868 0.068 0.000 1.098 53 T HN 0.411 nan 8.240 nan 0.000 0.477 54 P HA 0.300 nan 4.420 nan 0.000 0.274 54 P C -2.039 175.323 177.300 0.104 0.000 1.231 54 P CA -1.591 61.558 63.100 0.081 0.000 0.790 54 P CB 0.662 32.402 31.700 0.067 0.000 0.951 55 P HA -0.061 nan 4.420 nan 0.000 0.221 55 P C 0.412 177.781 177.300 0.115 0.000 1.150 55 P CA 1.221 64.392 63.100 0.118 0.000 0.800 55 P CB 0.065 31.821 31.700 0.093 0.000 0.787 56 V N -2.788 117.179 119.914 0.087 0.000 2.971 56 V HA 0.720 4.839 4.120 -0.001 0.000 0.309 56 V C -1.391 174.745 176.094 0.070 0.000 1.130 56 V CA -1.091 61.258 62.300 0.081 0.000 0.964 56 V CB 1.987 33.848 31.823 0.063 0.000 1.029 56 V HN 0.206 nan 8.190 nan 0.000 0.427 57 Q N 2.103 121.946 119.800 0.072 0.000 2.426 57 Q HA 0.557 4.896 4.340 -0.001 0.000 0.278 57 Q C -1.311 174.729 176.000 0.065 0.000 1.007 57 Q CA -0.938 54.903 55.803 0.063 0.000 0.850 57 Q CB 2.681 31.458 28.738 0.065 0.000 1.427 57 Q HN 0.908 nan 8.270 nan 0.000 0.391 58 R N 2.465 122.998 120.500 0.055 0.000 2.308 58 R HA 0.462 4.802 4.340 -0.001 0.000 0.305 58 R C -1.161 175.177 176.300 0.064 0.000 1.053 58 R CA -0.336 55.798 56.100 0.057 0.000 0.957 58 R CB 0.620 30.944 30.300 0.041 0.000 1.022 58 R HN 0.723 nan 8.270 nan 0.000 0.461 59 L N 4.813 126.087 121.223 0.084 0.000 2.294 59 L HA 0.302 4.641 4.340 -0.001 0.000 0.283 59 L C 0.179 177.102 176.870 0.088 0.000 1.015 59 L CA -0.857 54.031 54.840 0.081 0.000 0.831 59 L CB 1.558 43.670 42.059 0.089 0.000 1.217 59 L HN 0.571 nan 8.230 nan 0.000 0.420 60 E N 3.520 123.758 120.200 0.065 0.000 2.442 60 E HA 0.062 4.412 4.350 -0.001 0.000 0.260 60 E C -2.216 174.425 176.600 0.070 0.000 1.148 60 E CA -1.607 54.830 56.400 0.061 0.000 0.976 60 E CB 0.013 29.739 29.700 0.042 0.000 0.967 60 E HN 0.250 nan 8.360 nan 0.000 0.454 61 P HA -0.024 nan 4.420 nan 0.000 0.261 61 P C 0.643 177.966 177.300 0.039 0.000 1.183 61 P CA 1.321 64.461 63.100 0.067 0.000 0.761 61 P CB 0.266 32.001 31.700 0.059 0.000 0.785 62 G N 2.212 111.028 108.800 0.026 0.000 2.184 62 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.264 62 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.264 62 G C 0.506 175.415 174.900 0.014 0.000 0.975 62 G CA 0.089 45.197 45.100 0.012 0.000 0.642 62 G HN 0.858 nan 8.290 nan 0.000 0.536 63 A N -0.029 122.805 122.820 0.024 0.000 2.445 63 A HA 0.586 4.906 4.320 -0.001 0.000 0.242 63 A C 0.575 178.171 177.584 0.020 0.000 1.075 63 A CA 0.644 52.696 52.037 0.024 0.000 0.777 63 A CB 0.351 19.372 19.000 0.034 0.000 1.013 63 A HN 0.463 nan 8.150 nan 0.000 0.493 64 K N 1.031 121.442 120.400 0.018 0.000 2.207 64 K HA 0.651 4.971 4.320 -0.001 0.000 0.255 64 K C -0.260 176.353 176.600 0.020 0.000 0.941 64 K CA -0.414 55.883 56.287 0.016 0.000 0.825 64 K CB 1.921 34.427 32.500 0.010 0.000 1.119 64 K HN 0.678 nan 8.250 nan 0.000 0.430 65 S N 1.608 117.321 115.700 0.023 0.000 2.929 65 S HA 0.658 5.128 4.470 -0.001 0.000 0.311 65 S C -1.646 172.968 174.600 0.023 0.000 1.213 65 S CA -0.741 57.475 58.200 0.026 0.000 0.908 65 S CB 1.072 64.295 63.200 0.038 0.000 1.287 65 S HN 0.543 nan 8.310 nan 0.000 0.594 66 M N 1.184 120.800 119.600 0.027 0.000 2.622 66 M HA 0.562 5.042 4.480 -0.001 0.000 0.276 66 M C -1.790 174.532 176.300 0.038 0.000 1.265 66 M CA -0.731 54.580 55.300 0.018 0.000 0.850 66 M CB 2.224 34.827 32.600 0.005 0.000 1.720 66 M HN 0.369 nan 8.290 nan 0.000 0.465 67 V N 1.254 121.183 119.914 0.024 0.000 2.588 67 V HA 0.550 4.670 4.120 -0.001 0.000 0.304 67 V C -0.652 175.440 176.094 -0.004 0.000 1.042 67 V CA -0.732 61.601 62.300 0.054 0.000 0.877 67 V CB 2.074 33.983 31.823 0.143 0.000 0.996 67 V HN 0.786 nan 8.190 nan 0.000 0.425 68 R N 4.335 124.854 120.500 0.032 0.000 2.368 68 R HA 0.699 5.039 4.340 -0.001 0.000 0.302 68 R C -1.446 174.884 176.300 0.050 0.000 1.002 68 R CA -0.604 55.511 56.100 0.024 0.000 0.929 68 R CB 1.024 31.347 30.300 0.039 0.000 1.073 68 R HN 0.696 nan 8.270 nan 0.000 0.464 69 L N 3.228 124.490 121.223 0.064 0.000 2.296 69 L HA 0.437 4.777 4.340 -0.001 0.000 0.286 69 L C -0.570 176.441 176.870 0.234 0.000 1.023 69 L CA -0.594 54.327 54.840 0.135 0.000 0.812 69 L CB 1.996 44.166 42.059 0.184 0.000 1.223 69 L HN 0.693 nan 8.230 nan 0.000 0.421 70 S N 0.309 116.084 115.700 0.124 0.000 2.568 70 S HA 0.628 5.098 4.470 -0.001 0.000 0.293 70 S C -0.141 174.425 174.600 -0.056 0.000 1.089 70 S CA -0.803 57.467 58.200 0.117 0.000 0.945 70 S CB 2.195 65.439 63.200 0.073 0.000 1.077 70 S HN 0.683 nan 8.310 nan 0.000 0.485 71 T N -0.255 114.260 114.554 -0.064 0.000 2.918 71 T HA 0.694 5.044 4.350 -0.001 0.000 0.283 71 T C 0.321 174.966 174.700 -0.091 0.000 1.001 71 T CA -0.683 61.303 62.100 -0.191 0.000 1.041 71 T CB 1.040 69.784 68.868 -0.207 0.000 1.028 71 T HN 0.673 nan 8.240 nan 0.000 0.511 72 T N -1.535 112.950 114.554 -0.115 0.000 2.948 72 T HA 0.521 4.871 4.350 -0.001 0.000 0.285 72 T C -2.051 172.615 174.700 -0.056 0.000 1.019 72 T CA -2.109 59.952 62.100 -0.065 0.000 1.013 72 T CB 1.036 69.868 68.868 -0.061 0.000 1.117 72 T HN 0.288 nan 8.240 nan 0.000 0.533 73 P HA -0.025 nan 4.420 nan 0.000 0.219 73 P C 0.873 178.155 177.300 -0.030 0.000 1.146 73 P CA 0.795 63.884 63.100 -0.019 0.000 0.808 73 P CB -0.028 31.668 31.700 -0.008 0.000 0.779 74 D N -0.989 119.385 120.400 -0.042 0.000 2.350 74 D HA -0.102 4.538 4.640 -0.001 0.000 0.216 74 D C 1.698 177.953 176.300 -0.075 0.000 0.968 74 D CA 0.513 54.486 54.000 -0.045 0.000 0.894 74 D CB -0.359 40.417 40.800 -0.039 0.000 0.909 74 D HN 0.174 nan 8.370 nan 0.000 0.520 75 I N 1.368 121.867 120.570 -0.118 0.000 2.423 75 I HA -0.267 3.902 4.170 -0.001 0.000 0.254 75 I C 2.214 178.260 176.117 -0.118 0.000 1.151 75 I CA 1.033 62.211 61.300 -0.203 0.000 1.421 75 I CB -0.223 37.615 38.000 -0.269 0.000 1.079 75 I HN -0.081 nan 8.210 nan 0.000 0.431 76 S N -0.617 115.061 115.700 -0.037 0.000 2.500 76 S HA -0.160 4.310 4.470 -0.001 0.000 0.239 76 S C 1.881 176.487 174.600 0.009 0.000 0.989 76 S CA 0.797 59.005 58.200 0.012 0.000 0.951 76 S CB -0.394 62.817 63.200 0.019 0.000 0.759 76 S HN 0.316 nan 8.310 nan 0.000 0.523 77 K N 0.867 121.260 120.400 -0.012 0.000 2.365 77 K HA 0.379 4.699 4.320 -0.001 0.000 0.197 77 K C 0.500 177.104 176.600 0.005 0.000 1.042 77 K CA 0.000 56.286 56.287 -0.002 0.000 0.987 77 K CB -0.372 32.124 32.500 -0.008 0.000 0.779 77 K HN 0.463 nan 8.250 nan 0.000 0.484 78 L N 2.550 123.769 121.223 -0.005 0.000 2.464 78 L HA 0.143 4.482 4.340 -0.001 0.000 0.264 78 L C -1.869 175.047 176.870 0.077 0.000 1.199 78 L CA -1.976 52.879 54.840 0.025 0.000 0.818 78 L CB -0.014 42.033 42.059 -0.021 0.000 1.102 78 L HN 0.008 nan 8.230 nan 0.000 0.473 79 P HA -0.006 nan 4.420 nan 0.000 0.269 79 P C -0.663 176.704 177.300 0.111 0.000 1.209 79 P CA -0.156 62.987 63.100 0.071 0.000 0.776 79 P CB 0.646 32.371 31.700 0.041 0.000 0.876 80 Q N 1.281 121.122 119.800 0.068 0.000 2.247 80 Q HA 0.031 4.371 4.340 -0.001 0.000 0.204 80 Q C 0.282 176.280 176.000 -0.004 0.000 0.872 80 Q CA 0.508 56.349 55.803 0.064 0.000 0.951 80 Q CB 0.211 28.984 28.738 0.059 0.000 1.099 80 Q HN 0.603 nan 8.270 nan 0.000 0.501 81 D N -0.401 119.979 120.400 -0.032 0.000 2.479 81 D HA 0.074 4.714 4.640 -0.001 0.000 0.218 81 D C 0.254 176.459 176.300 -0.158 0.000 1.177 81 D CA -0.232 53.714 54.000 -0.090 0.000 0.830 81 D CB 0.379 41.137 40.800 -0.071 0.000 1.014 81 D HN 0.139 nan 8.370 nan 0.000 0.503 82 R N -1.492 118.924 120.500 -0.140 0.000 2.712 82 R HA 0.453 4.792 4.340 -0.001 0.000 0.272 82 R C -1.139 175.107 176.300 -0.090 0.000 1.032 82 R CA -0.913 55.062 56.100 -0.207 0.000 0.874 82 R CB 0.954 31.150 30.300 -0.175 0.000 1.256 82 R HN -0.208 nan 8.270 nan 0.000 0.468 83 E N 0.910 121.061 120.200 -0.083 0.000 2.390 83 E HA 0.260 4.610 4.350 -0.001 0.000 0.261 83 E C -0.605 176.214 176.600 0.364 0.000 1.076 83 E CA -0.219 56.289 56.400 0.180 0.000 0.905 83 E CB 1.374 31.270 29.700 0.326 0.000 0.984 83 E HN 0.418 nan 8.360 nan 0.000 0.427 84 S N 1.463 117.436 115.700 0.455 0.000 2.537 84 S HA 0.387 4.857 4.470 -0.001 0.000 0.301 84 S C -0.870 173.847 174.600 0.196 0.000 1.092 84 S CA -0.754 57.647 58.200 0.336 0.000 1.048 84 S CB 1.096 64.437 63.200 0.235 0.000 1.053 84 S HN 0.318 nan 8.310 nan 0.000 0.501 85 L N 3.152 124.284 121.223 -0.152 0.000 2.295 85 L HA 0.718 5.058 4.340 -0.001 0.000 0.285 85 L C -1.570 174.900 176.870 -0.666 0.000 1.035 85 L CA 0.078 54.642 54.840 -0.460 0.000 0.806 85 L CB 0.074 41.730 42.059 -0.671 0.000 1.214 85 L HN 0.579 nan 8.230 nan 0.000 0.426 86 F N 3.351 123.103 119.950 -0.330 0.000 2.654 86 F HA 0.588 5.115 4.527 0.000 0.000 0.334 86 F C -1.034 174.489 175.800 -0.462 0.000 1.078 86 F CA -0.490 57.377 58.000 -0.222 0.000 0.986 86 F CB 1.509 40.455 39.000 -0.090 0.000 1.362 86 F HN 0.221 nan 8.300 nan 0.000 0.498 87 Y N 0.341 120.713 120.300 0.121 0.000 2.425 87 Y HA 0.437 4.987 4.550 -0.001 0.000 0.344 87 Y C -0.955 174.953 175.900 0.013 0.000 0.969 87 Y CA -1.081 57.020 58.100 0.002 0.000 1.052 87 Y CB 1.867 40.297 38.460 -0.049 0.000 1.215 87 Y HN 0.398 nan 8.280 nan 0.000 0.451 88 F N 4.441 124.382 119.950 -0.016 0.000 2.420 88 F HA 0.521 5.048 4.527 -0.000 0.000 0.342 88 F C -0.705 174.952 175.800 -0.238 0.000 1.113 88 F CA -0.572 57.357 58.000 -0.118 0.000 1.059 88 F CB 0.696 39.641 39.000 -0.093 0.000 1.128 88 F HN 0.451 nan 8.300 nan 0.000 0.475 89 N N 6.305 124.138 118.700 -1.445 0.000 2.314 89 N HA 0.444 5.184 4.740 -0.001 0.000 0.294 89 N C -2.026 172.585 175.510 -1.500 0.000 1.029 89 N CA -0.565 51.629 53.050 -1.426 0.000 0.845 89 N CB 2.599 39.820 38.487 -2.109 0.000 1.321 89 N HN 0.580 nan 8.380 nan 0.000 0.481 90 L N 2.317 123.035 121.223 -0.842 0.000 2.415 90 L HA 0.418 4.758 4.340 -0.001 0.000 0.268 90 L C -0.609 176.126 176.870 -0.225 0.000 0.984 90 L CA -0.408 54.175 54.840 -0.428 0.000 0.853 90 L CB 0.918 42.910 42.059 -0.111 0.000 1.215 90 L HN 0.477 nan 8.230 nan 0.000 0.419 91 R N 3.902 124.347 120.500 -0.092 0.000 2.437 91 R HA 0.475 4.814 4.340 -0.001 0.000 0.310 91 R C -0.665 175.706 176.300 0.118 0.000 0.955 91 R CA -0.527 55.615 56.100 0.070 0.000 0.851 91 R CB 1.262 31.734 30.300 0.286 0.000 1.161 91 R HN 0.770 nan 8.270 nan 0.000 0.446 92 E N 5.241 125.510 120.200 0.114 0.000 2.319 92 E HA 0.223 4.573 4.350 -0.001 0.000 0.268 92 E C -0.689 176.000 176.600 0.149 0.000 1.050 92 E CA -0.569 55.925 56.400 0.157 0.000 0.878 92 E CB 1.263 31.086 29.700 0.206 0.000 1.066 92 E HN 0.474 nan 8.360 nan 0.000 0.406 93 I N 3.196 123.845 120.570 0.131 0.000 2.390 93 I HA 0.268 4.438 4.170 -0.001 0.000 0.283 93 I C -2.275 173.832 176.117 -0.018 0.000 1.016 93 I CA -2.569 58.768 61.300 0.061 0.000 1.151 93 I CB 1.437 39.456 38.000 0.031 0.000 1.293 93 I HN 0.349 nan 8.210 nan 0.000 0.458 94 P HA 0.164 nan 4.420 nan 0.000 0.272 94 P C -2.422 174.637 177.300 -0.402 0.000 1.230 94 P CA -1.149 61.682 63.100 -0.449 0.000 0.788 94 P CB -0.207 31.392 31.700 -0.169 0.000 0.949 95 P HA 0.057 nan 4.420 nan 0.000 0.271 95 P C -0.274 176.919 177.300 -0.178 0.000 1.216 95 P CA 0.025 62.950 63.100 -0.292 0.000 0.771 95 P CB 0.526 32.058 31.700 -0.280 0.000 0.864 96 R N 1.501 121.934 120.500 -0.111 0.000 2.347 96 R HA 0.336 4.676 4.340 -0.001 0.000 0.304 96 R C 1.039 177.305 176.300 -0.057 0.000 1.072 96 R CA -0.398 55.659 56.100 -0.071 0.000 0.980 96 R CB -0.327 29.944 30.300 -0.049 0.000 0.986 96 R HN 0.752 nan 8.270 nan 0.000 0.448 97 S N 0.695 116.369 115.700 -0.044 0.000 2.525 97 S HA 0.285 4.755 4.470 -0.001 0.000 0.290 97 S C 0.174 174.762 174.600 -0.021 0.000 1.152 97 S CA -0.888 57.294 58.200 -0.029 0.000 1.072 97 S CB 1.462 64.650 63.200 -0.021 0.000 1.027 97 S HN 0.740 nan 8.310 nan 0.000 0.500 98 E N 1.022 121.212 120.200 -0.017 0.000 2.336 98 E HA 0.146 4.496 4.350 -0.001 0.000 0.214 98 E C -0.236 176.359 176.600 -0.008 0.000 1.144 98 E CA -0.205 56.188 56.400 -0.013 0.000 1.294 98 E CB 0.262 29.955 29.700 -0.012 0.000 1.263 98 E HN 0.530 nan 8.360 nan 0.000 0.439 99 K N 1.209 121.605 120.400 -0.007 0.000 2.350 99 K HA 0.283 4.603 4.320 -0.001 0.000 0.279 99 K C -0.183 176.416 176.600 -0.002 0.000 1.027 99 K CA -0.304 55.981 56.287 -0.003 0.000 0.969 99 K CB 0.730 33.229 32.500 -0.001 0.000 0.954 99 K HN 0.074 nan 8.250 nan 0.000 0.474 100 A N 4.195 127.015 122.820 -0.001 0.000 2.477 100 A HA 0.086 4.406 4.320 -0.001 0.000 0.246 100 A C -0.235 177.349 177.584 0.001 0.000 1.078 100 A CA -0.154 51.882 52.037 -0.001 0.000 0.770 100 A CB -0.056 18.944 19.000 -0.001 0.000 1.011 100 A HN 1.029 nan 8.150 nan 0.000 0.494 101 N N -1.034 117.666 118.700 0.000 0.000 2.746 101 N HA -0.148 4.592 4.740 -0.001 0.000 0.250 101 N C -0.327 175.184 175.510 0.003 0.000 1.055 101 N CA 1.216 54.267 53.050 0.002 0.000 0.699 101 N CB -2.086 36.402 38.487 0.002 0.000 0.919 101 N HN 1.377 nan 8.380 nan 0.000 0.548 102 V N -2.680 117.236 119.914 0.003 0.000 2.715 102 V HA 0.818 4.938 4.120 -0.001 0.000 0.310 102 V C 0.167 176.265 176.094 0.006 0.000 1.054 102 V CA -1.254 61.050 62.300 0.005 0.000 0.928 102 V CB 2.467 34.294 31.823 0.006 0.000 1.007 102 V HN 0.155 nan 8.190 nan 0.000 0.437 103 L N 3.025 124.253 121.223 0.010 0.000 2.307 103 L HA 0.639 4.978 4.340 -0.001 0.000 0.284 103 L C -0.197 176.683 176.870 0.017 0.000 1.023 103 L CA 0.071 54.918 54.840 0.012 0.000 0.810 103 L CB 1.473 43.540 42.059 0.013 0.000 1.231 103 L HN 1.014 nan 8.230 nan 0.000 0.423 104 Q N 4.337 124.148 119.800 0.018 0.000 2.312 104 Q HA 0.534 4.873 4.340 -0.001 0.000 0.263 104 Q C -1.385 174.636 176.000 0.036 0.000 0.995 104 Q CA -0.782 55.037 55.803 0.026 0.000 0.853 104 Q CB 1.531 30.278 28.738 0.016 0.000 1.300 104 Q HN 0.627 nan 8.270 nan 0.000 0.448 105 I N 2.609 123.209 120.570 0.051 0.000 2.377 105 I HA 0.537 4.707 4.170 -0.001 0.000 0.293 105 I C -0.509 175.657 176.117 0.082 0.000 0.987 105 I CA -0.527 60.806 61.300 0.056 0.000 1.185 105 I CB 1.198 39.228 38.000 0.050 0.000 1.341 105 I HN 0.707 nan 8.210 nan 0.000 0.455 106 A N 6.952 129.817 122.820 0.075 0.000 2.311 106 A HA 0.583 4.902 4.320 -0.001 0.000 0.306 106 A C -0.739 176.892 177.584 0.078 0.000 1.189 106 A CA -0.569 51.526 52.037 0.098 0.000 0.791 106 A CB 1.091 20.144 19.000 0.088 0.000 1.172 106 A HN 0.633 nan 8.150 nan 0.000 0.481 107 L N 1.804 123.071 121.223 0.074 0.000 2.416 107 L HA 0.396 4.736 4.340 -0.001 0.000 0.272 107 L C 0.277 177.171 176.870 0.041 0.000 1.161 107 L CA 0.631 55.497 54.840 0.043 0.000 0.845 107 L CB 0.858 42.929 42.059 0.021 0.000 1.119 107 L HN 0.760 nan 8.230 nan 0.000 0.464 108 Q N 2.894 122.707 119.800 0.022 0.000 2.340 108 Q HA 0.437 4.776 4.340 -0.001 0.000 0.268 108 Q C -1.398 174.574 176.000 -0.047 0.000 1.031 108 Q CA -0.622 55.173 55.803 -0.013 0.000 0.804 108 Q CB 1.582 30.329 28.738 0.016 0.000 1.286 108 Q HN 0.764 nan 8.270 nan 0.000 0.448 109 T N 4.190 118.692 114.554 -0.087 0.000 2.767 109 T HA 0.375 4.724 4.350 -0.001 0.000 0.284 109 T C -0.904 173.712 174.700 -0.139 0.000 0.973 109 T CA -0.484 61.575 62.100 -0.068 0.000 0.996 109 T CB 0.916 69.771 68.868 -0.022 0.000 0.927 109 T HN 0.411 nan 8.240 nan 0.000 0.456 110 K N 4.600 124.950 120.400 -0.082 0.000 2.502 110 K HA 0.574 4.893 4.320 -0.001 0.000 0.254 110 K C -0.811 175.817 176.600 0.047 0.000 0.947 110 K CA -0.749 55.488 56.287 -0.083 0.000 0.834 110 K CB 0.728 33.163 32.500 -0.109 0.000 1.112 110 K HN 0.723 nan 8.250 nan 0.000 0.427 111 I N -0.048 120.581 120.570 0.098 0.000 2.797 111 I HA 0.508 4.678 4.170 -0.001 0.000 0.307 111 I C -0.735 175.413 176.117 0.051 0.000 1.033 111 I CA -1.217 60.143 61.300 0.100 0.000 1.071 111 I CB 1.779 39.831 38.000 0.087 0.000 1.255 111 I HN 0.339 nan 8.210 nan 0.000 0.445 112 K N 2.877 123.183 120.400 -0.156 0.000 2.326 112 K HA 0.425 4.745 4.320 -0.001 0.000 0.275 112 K C -0.980 175.221 176.600 -0.665 0.000 1.018 112 K CA -0.452 55.447 56.287 -0.647 0.000 0.962 112 K CB 1.088 33.029 32.500 -0.931 0.000 0.953 112 K HN 0.442 nan 8.250 nan 0.000 0.475 113 L N 4.539 125.360 121.223 -0.669 0.000 2.353 113 L HA 0.373 4.713 4.340 -0.001 0.000 0.270 113 L C -1.619 175.082 176.870 -0.282 0.000 1.003 113 L CA -0.238 54.415 54.840 -0.312 0.000 0.862 113 L CB 0.265 42.312 42.059 -0.020 0.000 1.221 113 L HN 0.454 nan 8.230 nan 0.000 0.430 114 F N 4.991 124.983 119.950 0.070 0.000 2.390 114 F HA 0.258 4.785 4.527 -0.001 0.000 0.361 114 F C -0.208 175.733 175.800 0.235 0.000 1.124 114 F CA -0.472 57.589 58.000 0.101 0.000 1.149 114 F CB 0.587 39.634 39.000 0.078 0.000 1.160 114 F HN 0.449 nan 8.300 nan 0.000 0.501 115 Y N 5.221 125.742 120.300 0.369 0.000 2.436 115 Y HA 0.323 4.873 4.550 -0.000 0.000 0.343 115 Y C -0.057 176.011 175.900 0.281 0.000 1.008 115 Y CA -0.769 57.521 58.100 0.316 0.000 1.241 115 Y CB 0.379 39.012 38.460 0.288 0.000 1.153 115 Y HN 0.522 nan 8.280 nan 0.000 0.521 116 R N 8.938 129.239 120.500 -0.331 0.000 2.352 116 R HA 0.427 4.767 4.340 -0.001 0.000 0.304 116 R C -2.894 173.133 176.300 -0.454 0.000 1.104 116 R CA -2.265 53.691 56.100 -0.240 0.000 0.991 116 R CB 0.762 31.041 30.300 -0.036 0.000 1.140 116 R HN 0.444 nan 8.270 nan 0.000 0.540 117 P HA -0.039 nan 4.420 nan 0.000 0.267 117 P C 0.268 177.487 177.300 -0.135 0.000 1.201 117 P CA 0.273 63.198 63.100 -0.291 0.000 0.775 117 P CB 0.849 32.506 31.700 -0.070 0.000 0.854 118 A N 3.393 126.177 122.820 -0.061 0.000 1.927 118 A HA -0.259 4.060 4.320 -0.001 0.000 0.220 118 A C 2.147 179.716 177.584 -0.024 0.000 1.185 118 A CA 2.509 54.532 52.037 -0.025 0.000 0.639 118 A CB -1.733 17.273 19.000 0.010 0.000 0.820 118 A HN 0.578 nan 8.150 nan 0.000 0.451 119 A N -0.151 122.654 122.820 -0.026 0.000 2.125 119 A HA 0.079 4.399 4.320 -0.001 0.000 0.219 119 A C 1.709 179.267 177.584 -0.044 0.000 1.156 119 A CA 1.294 53.314 52.037 -0.028 0.000 0.671 119 A CB -0.699 18.286 19.000 -0.026 0.000 0.794 119 A HN 1.129 nan 8.150 nan 0.000 0.459 120 I N -3.695 116.836 120.570 -0.065 0.000 3.856 120 I HA 0.335 4.505 4.170 -0.001 0.000 0.330 120 I C 0.258 176.388 176.117 0.023 0.000 1.546 120 I CA -0.615 60.649 61.300 -0.061 0.000 1.132 120 I CB -0.046 37.812 38.000 -0.236 0.000 1.157 120 I HN -0.003 nan 8.210 nan 0.000 0.440 121 K N 2.841 123.241 120.400 -0.001 0.000 2.448 121 K HA 0.144 4.464 4.320 -0.001 0.000 0.278 121 K C 0.203 176.811 176.600 0.013 0.000 1.009 121 K CA 0.373 56.659 56.287 -0.001 0.000 0.995 121 K CB 0.599 33.094 32.500 -0.008 0.000 0.917 121 K HN 0.487 nan 8.250 nan 0.000 0.481 122 T N 1.675 116.227 114.554 -0.004 0.000 2.925 122 T HA 0.440 4.790 4.350 -0.001 0.000 0.285 122 T C 0.000 174.731 174.700 0.051 0.000 1.021 122 T CA -1.020 61.086 62.100 0.010 0.000 1.042 122 T CB 1.356 70.200 68.868 -0.040 0.000 1.037 122 T HN 0.585 nan 8.240 nan 0.000 0.481 123 R N 1.246 121.791 120.500 0.074 0.000 2.543 123 R HA 0.465 4.804 4.340 -0.001 0.000 0.268 123 R C -2.523 173.846 176.300 0.115 0.000 1.067 123 R CA -1.947 54.197 56.100 0.075 0.000 1.142 123 R CB 0.051 30.385 30.300 0.057 0.000 1.110 123 R HN 0.451 nan 8.270 nan 0.000 0.549 124 P HA -0.028 nan 4.420 nan 0.000 0.264 124 P C -0.674 176.701 177.300 0.125 0.000 1.193 124 P CA 0.437 63.622 63.100 0.141 0.000 0.763 124 P CB 0.376 32.108 31.700 0.053 0.000 0.810 125 N N -0.675 118.157 118.700 0.221 0.000 2.948 125 N HA -0.191 4.549 4.740 -0.001 0.000 0.239 125 N C 0.204 175.765 175.510 0.085 0.000 0.954 125 N CA 0.855 53.990 53.050 0.141 0.000 0.941 125 N CB -1.403 37.094 38.487 0.015 0.000 1.101 125 N HN 0.626 nan 8.380 nan 0.000 0.579 126 E N 1.001 121.270 120.200 0.115 0.000 2.452 126 E HA 0.197 4.547 4.350 -0.001 0.000 0.261 126 E C -0.548 176.026 176.600 -0.044 0.000 0.987 126 E CA 0.149 56.609 56.400 0.100 0.000 0.926 126 E CB 0.657 30.480 29.700 0.207 0.000 0.934 126 E HN 0.044 nan 8.360 nan 0.000 0.452 127 V N 6.795 126.659 119.914 -0.083 0.000 2.378 127 V HA 0.149 4.269 4.120 -0.001 0.000 0.288 127 V C -0.134 175.865 176.094 -0.159 0.000 1.016 127 V CA -0.478 61.637 62.300 -0.309 0.000 0.840 127 V CB 0.704 32.418 31.823 -0.183 0.000 0.994 127 V HN 0.898 nan 8.190 nan 0.000 0.431 128 W N 2.482 123.669 121.300 -0.189 0.000 3.058 128 W HA 0.295 4.955 4.660 -0.001 0.000 0.306 128 W C 1.204 177.619 176.519 -0.173 0.000 1.188 128 W CA -0.358 56.904 57.345 -0.138 0.000 1.651 128 W CB -0.152 29.255 29.460 -0.087 0.000 1.051 128 W HN 0.448 nan 8.180 nan 0.000 0.592 129 Q N 1.814 121.229 119.800 -0.642 0.000 2.369 129 Q HA -0.141 4.199 4.340 -0.001 0.000 0.206 129 Q C 1.499 177.290 176.000 -0.349 0.000 0.963 129 Q CA 1.747 57.173 55.803 -0.627 0.000 0.894 129 Q CB -0.476 27.366 28.738 -1.494 0.000 0.965 129 Q HN 0.421 nan 8.270 nan 0.000 0.475 130 D N -0.336 119.901 120.400 -0.272 0.000 2.378 130 D HA -0.154 4.485 4.640 -0.001 0.000 0.227 130 D C 0.901 177.121 176.300 -0.133 0.000 1.012 130 D CA 0.484 54.362 54.000 -0.203 0.000 0.905 130 D CB -0.056 40.632 40.800 -0.186 0.000 0.895 130 D HN 0.301 nan 8.370 nan 0.000 0.532 131 Q N -0.207 119.562 119.800 -0.051 0.000 2.360 131 Q HA 0.220 4.560 4.340 -0.001 0.000 0.202 131 Q C 0.568 176.597 176.000 0.048 0.000 0.915 131 Q CA -0.249 55.557 55.803 0.006 0.000 0.943 131 Q CB 0.590 29.360 28.738 0.054 0.000 1.064 131 Q HN 0.339 nan 8.270 nan 0.000 0.511 132 L N 1.620 122.889 121.223 0.076 0.000 2.514 132 L HA 0.017 4.357 4.340 -0.001 0.000 0.280 132 L C -0.080 176.936 176.870 0.244 0.000 1.223 132 L CA 0.306 55.236 54.840 0.151 0.000 0.864 132 L CB 0.325 42.498 42.059 0.190 0.000 1.118 132 L HN 0.114 nan 8.230 nan 0.000 0.494 133 I N 4.256 124.928 120.570 0.170 0.000 2.509 133 I HA 0.426 4.595 4.170 -0.001 0.000 0.293 133 I C -0.152 176.015 176.117 0.083 0.000 1.020 133 I CA -0.472 60.929 61.300 0.169 0.000 1.088 133 I CB 1.804 39.867 38.000 0.106 0.000 1.267 133 I HN 0.428 nan 8.210 nan 0.000 0.430 134 L N 5.485 126.730 121.223 0.037 0.000 2.322 134 L HA 0.490 4.830 4.340 -0.001 0.000 0.281 134 L C -0.565 176.382 176.870 0.129 0.000 1.014 134 L CA -0.564 54.256 54.840 -0.033 0.000 0.815 134 L CB 1.447 43.274 42.059 -0.386 0.000 1.247 134 L HN 0.522 nan 8.230 nan 0.000 0.421 135 N N 2.048 120.873 118.700 0.207 0.000 2.399 135 N HA 0.249 4.989 4.740 -0.001 0.000 0.280 135 N C -0.870 174.752 175.510 0.186 0.000 1.008 135 N CA -0.893 52.262 53.050 0.175 0.000 0.894 135 N CB 1.771 40.317 38.487 0.098 0.000 1.273 135 N HN 0.325 nan 8.380 nan 0.000 0.486 136 K N 2.181 122.643 120.400 0.102 0.000 2.416 136 K HA 0.200 4.520 4.320 -0.001 0.000 0.283 136 K C -0.312 176.208 176.600 -0.132 0.000 1.037 136 K CA 0.076 56.253 56.287 -0.184 0.000 0.995 136 K CB 0.299 32.695 32.500 -0.174 0.000 0.938 136 K HN 0.502 nan 8.250 nan 0.000 0.475 137 V N -0.452 119.352 119.914 -0.184 0.000 3.156 137 V HA 0.461 4.581 4.120 -0.001 0.000 0.310 137 V C -0.087 175.928 176.094 -0.130 0.000 1.234 137 V CA -1.124 61.112 62.300 -0.107 0.000 1.065 137 V CB 1.551 33.343 31.823 -0.053 0.000 1.088 137 V HN 0.584 nan 8.190 nan 0.000 0.451 138 S N 1.104 116.753 115.700 -0.084 0.000 2.555 138 S HA 0.445 4.914 4.470 -0.001 0.000 0.293 138 S C 1.257 175.807 174.600 -0.083 0.000 1.248 138 S CA 0.847 59.000 58.200 -0.078 0.000 1.096 138 S CB -0.115 63.055 63.200 -0.050 0.000 0.881 138 S HN 2.398 nan 8.310 nan 0.000 0.498 139 G N 2.119 110.859 108.800 -0.101 0.000 2.179 139 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.260 139 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.260 139 G C 0.452 175.294 174.900 -0.096 0.000 0.977 139 G CA 0.016 45.065 45.100 -0.085 0.000 0.641 139 G HN 1.400 nan 8.290 nan 0.000 0.533 140 G N -1.696 107.005 108.800 -0.165 0.000 2.441 140 G HA2 0.553 4.513 3.960 -0.001 0.000 0.225 140 G HA3 0.553 4.513 3.960 -0.001 0.000 0.225 140 G C -1.587 173.126 174.900 -0.311 0.000 1.200 140 G CA -0.192 44.816 45.100 -0.153 0.000 0.947 140 G HN 0.748 nan 8.290 nan 0.000 0.484 141 Y N 0.185 120.505 120.300 0.034 0.000 2.442 141 Y HA 0.680 5.229 4.550 -0.001 0.000 0.344 141 Y C 0.473 176.391 175.900 0.029 0.000 0.976 141 Y CA -0.741 57.373 58.100 0.024 0.000 1.040 141 Y CB 2.301 40.774 38.460 0.021 0.000 1.228 141 Y HN 0.528 nan 8.280 nan 0.000 0.451 142 R N 4.393 124.991 120.500 0.164 0.000 2.216 142 R HA 0.498 4.838 4.340 -0.001 0.000 0.332 142 R C -1.340 175.031 176.300 0.119 0.000 1.056 142 R CA -0.155 56.014 56.100 0.115 0.000 0.901 142 R CB 0.085 30.427 30.300 0.070 0.000 1.039 142 R HN 0.718 nan 8.270 nan 0.000 0.456 143 I N 4.289 124.921 120.570 0.103 0.000 2.331 143 I HA 0.180 4.350 4.170 -0.001 0.000 0.292 143 I C -0.063 176.093 176.117 0.064 0.000 0.998 143 I CA -0.438 60.905 61.300 0.072 0.000 1.267 143 I CB 1.733 39.774 38.000 0.069 0.000 1.386 143 I HN 0.518 nan 8.210 nan 0.000 0.476 144 E N 4.828 125.063 120.200 0.059 0.000 2.175 144 E HA 0.247 4.597 4.350 -0.001 0.000 0.278 144 E C -0.686 175.945 176.600 0.052 0.000 0.969 144 E CA -0.706 55.724 56.400 0.050 0.000 0.796 144 E CB 1.433 31.161 29.700 0.048 0.000 1.104 144 E HN 0.350 nan 8.360 nan 0.000 0.395 145 N N 3.975 122.698 118.700 0.038 0.000 2.621 145 N HA 0.188 4.927 4.740 -0.001 0.000 0.237 145 N C -2.156 173.362 175.510 0.013 0.000 0.997 145 N CA -2.427 50.646 53.050 0.038 0.000 0.918 145 N CB 1.028 39.536 38.487 0.034 0.000 1.122 145 N HN 0.194 nan 8.380 nan 0.000 0.510 146 P HA 0.035 nan 4.420 nan 0.000 0.249 146 P C 0.209 177.497 177.300 -0.020 0.000 1.229 146 P CA 0.310 63.410 63.100 -0.000 0.000 0.788 146 P CB -0.068 31.640 31.700 0.014 0.000 1.072 147 T N -2.701 111.854 114.554 0.001 0.000 2.849 147 T HA 0.310 4.660 4.350 -0.001 0.000 0.284 147 T C -1.995 172.580 174.700 -0.208 0.000 1.004 147 T CA -1.791 60.294 62.100 -0.024 0.000 1.021 147 T CB 0.812 69.780 68.868 0.167 0.000 1.013 147 T HN -0.225 nan 8.240 nan 0.000 0.527 148 P HA 0.167 nan 4.420 nan 0.000 0.242 148 P C -0.847 175.932 177.300 -0.867 0.000 1.197 148 P CA 0.448 63.125 63.100 -0.705 0.000 0.765 148 P CB -0.286 30.834 31.700 -0.968 0.000 0.936 149 Y N -2.526 117.559 120.300 -0.358 0.000 2.549 149 Y HA 0.427 4.976 4.550 -0.000 0.000 0.339 149 Y C 0.559 176.328 175.900 -0.218 0.000 1.053 149 Y CA -1.508 56.372 58.100 -0.367 0.000 1.105 149 Y CB 0.519 38.520 38.460 -0.766 0.000 1.258 149 Y HN -0.230 nan 8.280 nan 0.000 0.478 150 Y N 0.654 120.938 120.300 -0.026 0.000 2.411 150 Y HA 0.390 4.940 4.550 -0.001 0.000 0.333 150 Y C -0.086 175.845 175.900 0.051 0.000 1.186 150 Y CA -0.263 57.838 58.100 0.001 0.000 1.381 150 Y CB 0.483 38.947 38.460 0.006 0.000 1.273 150 Y HN 0.184 nan 8.280 nan 0.000 0.546 151 V N 2.968 123.019 119.914 0.228 0.000 2.525 151 V HA 0.303 4.423 4.120 -0.001 0.000 0.299 151 V C -0.424 175.793 176.094 0.205 0.000 1.034 151 V CA -0.945 61.469 62.300 0.190 0.000 0.863 151 V CB 1.981 33.880 31.823 0.126 0.000 0.999 151 V HN 0.770 nan 8.190 nan 0.000 0.423 152 T N 4.568 119.253 114.554 0.218 0.000 2.753 152 T HA 0.483 4.833 4.350 -0.001 0.000 0.297 152 T C -0.205 174.633 174.700 0.230 0.000 0.981 152 T CA -0.257 61.988 62.100 0.241 0.000 0.956 152 T CB 1.208 70.230 68.868 0.257 0.000 0.936 152 T HN 0.350 nan 8.240 nan 0.000 0.463 153 V N 5.951 126.002 119.914 0.229 0.000 2.394 153 V HA 0.369 4.489 4.120 -0.001 0.000 0.282 153 V C 1.047 177.284 176.094 0.239 0.000 1.031 153 V CA -0.445 61.968 62.300 0.190 0.000 0.881 153 V CB 0.925 32.849 31.823 0.168 0.000 0.982 153 V HN 0.931 nan 8.190 nan 0.000 0.451 154 I N 1.455 122.074 120.570 0.081 0.000 4.227 154 I HA 0.741 4.911 4.170 -0.001 0.000 0.334 154 I C 0.697 176.782 176.117 -0.054 0.000 1.341 154 I CA 0.008 61.391 61.300 0.139 0.000 1.123 154 I CB 0.836 38.896 38.000 0.101 0.000 1.097 154 I HN 0.602 nan 8.210 nan 0.000 0.399 155 G N 1.700 110.188 108.800 -0.519 0.000 2.703 155 G HA2 0.634 4.593 3.960 -0.001 0.000 0.294 155 G HA3 0.634 4.593 3.960 -0.001 0.000 0.294 155 G C -2.299 172.104 174.900 -0.829 0.000 1.451 155 G CA -0.562 44.157 45.100 -0.636 0.000 0.869 155 G HN 0.074 nan 8.290 nan 0.000 0.516 156 L N 0.995 121.806 121.223 -0.686 0.000 2.639 156 L HA 0.826 5.165 4.340 -0.001 0.000 0.264 156 L C -0.016 176.666 176.870 -0.313 0.000 0.948 156 L CA 0.565 55.143 54.840 -0.437 0.000 0.912 156 L CB 1.587 43.404 42.059 -0.404 0.000 1.294 156 L HN 1.383 nan 8.230 nan 0.000 0.412 157 G N 1.662 110.158 108.800 -0.507 0.000 2.706 157 G HA2 0.486 4.445 3.960 -0.001 0.000 0.307 157 G HA3 0.486 4.445 3.960 -0.001 0.000 0.307 157 G C -0.005 174.301 174.900 -0.990 0.000 1.307 157 G CA -0.124 44.351 45.100 -1.041 0.000 0.790 157 G HN 0.799 nan 8.290 nan 0.000 0.503 158 G N -0.795 107.519 108.800 -0.810 0.000 2.986 158 G HA2 0.430 4.389 3.960 -0.001 0.000 0.213 158 G HA3 0.430 4.389 3.960 -0.001 0.000 0.213 158 G C 0.666 175.605 174.900 0.066 0.000 1.156 158 G CA 1.358 46.381 45.100 -0.128 0.000 0.763 158 G HN 1.489 nan 8.290 nan 0.000 0.547 159 S N -1.713 113.868 115.700 -0.197 0.000 2.638 159 S HA 0.411 4.881 4.470 -0.001 0.000 0.274 159 S C 0.550 174.652 174.600 -0.830 0.000 1.157 159 S CA -0.186 57.647 58.200 -0.611 0.000 0.826 159 S CB 2.060 65.055 63.200 -0.341 0.000 1.139 159 S HN 0.039 nan 8.310 nan 0.000 0.474 160 E N 0.925 120.500 120.200 -1.042 0.000 2.072 160 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 160 E C 1.779 178.193 176.600 -0.309 0.000 0.985 160 E CA 1.202 57.242 56.400 -0.600 0.000 0.801 160 E CB -0.176 29.262 29.700 -0.436 0.000 0.750 160 E HN 0.673 nan 8.360 nan 0.000 0.452 161 K N 0.232 120.469 120.400 -0.272 0.000 2.057 161 K HA -0.215 4.105 4.320 -0.001 0.000 0.207 161 K C 2.252 178.766 176.600 -0.143 0.000 1.049 161 K CA 1.753 57.941 56.287 -0.167 0.000 0.931 161 K CB 0.035 32.456 32.500 -0.133 0.000 0.714 161 K HN 0.164 nan 8.250 nan 0.000 0.440 162 Q N -0.445 119.252 119.800 -0.172 0.000 2.119 162 Q HA -0.104 4.236 4.340 -0.001 0.000 0.201 162 Q C 2.072 177.984 176.000 -0.147 0.000 0.972 162 Q CA 1.304 57.022 55.803 -0.143 0.000 0.847 162 Q CB -0.081 28.546 28.738 -0.186 0.000 0.903 162 Q HN 0.419 nan 8.270 nan 0.000 0.433 163 A N 1.139 123.853 122.820 -0.178 0.000 1.933 163 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 163 A C 1.770 179.282 177.584 -0.121 0.000 1.175 163 A CA 1.536 53.479 52.037 -0.156 0.000 0.628 163 A CB -0.277 18.663 19.000 -0.099 0.000 0.814 163 A HN 0.319 nan 8.150 nan 0.000 0.444 164 E N -0.953 119.183 120.200 -0.106 0.000 2.086 164 E HA -0.081 4.268 4.350 -0.001 0.000 0.190 164 E C 1.547 178.118 176.600 -0.049 0.000 0.975 164 E CA 1.163 57.515 56.400 -0.080 0.000 0.813 164 E CB 0.013 29.663 29.700 -0.083 0.000 0.768 164 E HN 0.746 nan 8.360 nan 0.000 0.457 165 E N -0.039 120.134 120.200 -0.045 0.000 2.490 165 E HA 0.127 4.477 4.350 -0.001 0.000 0.209 165 E C 0.585 177.189 176.600 0.007 0.000 0.971 165 E CA -0.230 56.159 56.400 -0.018 0.000 0.988 165 E CB 1.116 30.801 29.700 -0.024 0.000 1.029 165 E HN 0.025 nan 8.360 nan 0.000 0.496 166 G N 1.518 110.321 108.800 0.005 0.000 2.569 166 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.249 166 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.249 166 G C -0.408 174.553 174.900 0.100 0.000 1.216 166 G CA -0.403 44.723 45.100 0.044 0.000 0.845 166 G HN 0.049 nan 8.290 nan 0.000 0.568 167 E N -0.261 120.008 120.200 0.114 0.000 2.366 167 E HA 0.284 4.634 4.350 -0.001 0.000 0.266 167 E C -1.329 175.410 176.600 0.230 0.000 1.015 167 E CA -0.044 56.435 56.400 0.133 0.000 0.906 167 E CB 0.283 30.037 29.700 0.091 0.000 0.979 167 E HN 0.251 nan 8.360 nan 0.000 0.443 168 F N 3.467 123.444 119.950 0.044 0.000 2.623 168 F HA 0.168 4.695 4.527 0.000 0.000 0.323 168 F C -1.112 174.720 175.800 0.052 0.000 1.158 168 F CA -0.933 57.099 58.000 0.054 0.000 1.030 168 F CB 1.640 40.670 39.000 0.051 0.000 1.280 168 F HN 0.336 nan 8.300 nan 0.000 0.474 169 E N 3.927 123.799 120.200 -0.547 0.000 2.166 169 E HA 0.239 4.589 4.350 -0.001 0.000 0.279 169 E C -0.358 176.057 176.600 -0.307 0.000 1.095 169 E CA 0.087 56.285 56.400 -0.336 0.000 0.888 169 E CB 0.662 30.179 29.700 -0.305 0.000 1.041 169 E HN 0.573 nan 8.360 nan 0.000 0.414 170 T N 3.141 117.727 114.554 0.054 0.000 2.933 170 T HA 0.103 4.453 4.350 -0.001 0.000 0.306 170 T C -0.395 174.397 174.700 0.153 0.000 1.045 170 T CA 0.037 62.270 62.100 0.221 0.000 1.143 170 T CB 0.540 69.522 68.868 0.189 0.000 1.003 170 T HN 0.346 nan 8.240 nan 0.000 0.540 171 V N 4.932 125.001 119.914 0.258 0.000 2.789 171 V HA 0.715 4.835 4.120 -0.001 0.000 0.311 171 V C -0.847 175.382 176.094 0.225 0.000 1.073 171 V CA -1.159 61.259 62.300 0.198 0.000 0.921 171 V CB 2.098 34.028 31.823 0.179 0.000 1.009 171 V HN 0.945 nan 8.190 nan 0.000 0.426 172 M N 6.151 125.878 119.600 0.212 0.000 2.181 172 M HA 0.602 5.082 4.480 -0.001 0.000 0.323 172 M C -1.949 174.490 176.300 0.230 0.000 1.004 172 M CA -0.675 54.775 55.300 0.249 0.000 0.941 172 M CB 1.422 34.202 32.600 0.300 0.000 1.579 172 M HN 0.622 nan 8.290 nan 0.000 0.427 173 L N 3.816 125.159 121.223 0.200 0.000 2.276 173 L HA 0.413 4.752 4.340 -0.001 0.000 0.286 173 L C 0.219 177.130 176.870 0.068 0.000 1.061 173 L CA 0.185 55.100 54.840 0.126 0.000 0.807 173 L CB 1.714 43.828 42.059 0.091 0.000 1.177 173 L HN 0.701 nan 8.230 nan 0.000 0.429 174 S N 4.146 119.835 115.700 -0.019 0.000 2.580 174 S HA 0.183 4.653 4.470 -0.001 0.000 0.266 174 S C -2.259 172.113 174.600 -0.380 0.000 1.354 174 S CA -0.761 57.232 58.200 -0.345 0.000 1.008 174 S CB 0.083 63.173 63.200 -0.184 0.000 0.898 174 S HN 0.401 nan 8.310 nan 0.000 0.555 175 P HA 0.057 nan 4.420 nan 0.000 0.265 175 P C -0.298 176.875 177.300 -0.211 0.000 1.187 175 P CA 0.358 63.245 63.100 -0.356 0.000 0.766 175 P CB 0.113 31.577 31.700 -0.394 0.000 0.820 176 R N -0.362 120.054 120.500 -0.141 0.000 3.205 176 R HA -0.119 4.220 4.340 -0.001 0.000 0.249 176 R C 0.076 176.337 176.300 -0.064 0.000 0.937 176 R CA 0.851 56.898 56.100 -0.089 0.000 0.641 176 R CB -2.228 28.017 30.300 -0.092 0.000 1.114 176 R HN 0.755 nan 8.270 nan 0.000 0.451 177 S N -0.975 114.697 115.700 -0.046 0.000 2.705 177 S HA 0.707 5.177 4.470 -0.001 0.000 0.280 177 S C -0.919 173.683 174.600 0.004 0.000 1.174 177 S CA -0.900 57.286 58.200 -0.023 0.000 0.823 177 S CB 2.863 66.045 63.200 -0.030 0.000 1.162 177 S HN 0.367 nan 8.310 nan 0.000 0.487 178 E N -0.203 120.008 120.200 0.018 0.000 2.390 178 E HA 0.662 5.012 4.350 -0.001 0.000 0.277 178 E C -1.553 175.074 176.600 0.045 0.000 0.939 178 E CA -0.910 55.511 56.400 0.035 0.000 0.769 178 E CB 1.873 31.594 29.700 0.034 0.000 1.251 178 E HN 0.698 nan 8.360 nan 0.000 0.450 179 Q N 0.671 120.507 119.800 0.060 0.000 2.320 179 Q HA 0.320 4.660 4.340 -0.001 0.000 0.272 179 Q C -1.585 174.462 176.000 0.078 0.000 1.023 179 Q CA -0.577 55.265 55.803 0.066 0.000 0.855 179 Q CB 2.784 31.570 28.738 0.079 0.000 1.367 179 Q HN 0.665 nan 8.270 nan 0.000 0.406 180 T N 1.957 116.550 114.554 0.066 0.000 2.845 180 T HA 0.526 4.876 4.350 -0.001 0.000 0.288 180 T C -0.448 174.297 174.700 0.075 0.000 0.980 180 T CA -0.510 61.634 62.100 0.072 0.000 1.071 180 T CB 0.826 69.720 68.868 0.044 0.000 0.941 180 T HN 0.407 nan 8.240 nan 0.000 0.487 181 V N -1.081 118.899 119.914 0.111 0.000 2.769 181 V HA 0.960 5.080 4.120 -0.001 0.000 0.312 181 V C 0.016 176.163 176.094 0.088 0.000 1.061 181 V CA -1.511 60.846 62.300 0.094 0.000 0.931 181 V CB 0.849 32.773 31.823 0.169 0.000 1.010 181 V HN 0.942 nan 8.190 nan 0.000 0.433 182 K N 1.083 121.500 120.400 0.028 0.000 2.368 182 K HA 0.710 5.030 4.320 -0.001 0.000 0.282 182 K C 0.144 176.801 176.600 0.095 0.000 1.035 182 K CA 0.497 56.801 56.287 0.027 0.000 0.973 182 K CB 0.724 33.219 32.500 -0.009 0.000 0.957 182 K HN 1.612 nan 8.250 nan 0.000 0.474 183 S N -0.175 115.581 115.700 0.094 0.000 2.558 183 S HA 0.660 5.130 4.470 -0.001 0.000 0.277 183 S C -0.679 173.925 174.600 0.007 0.000 1.143 183 S CA -0.062 58.243 58.200 0.175 0.000 0.865 183 S CB 1.080 64.529 63.200 0.416 0.000 1.102 183 S HN 1.546 nan 8.310 nan 0.000 0.454 184 A N 3.177 125.963 122.820 -0.056 0.000 2.386 184 A HA 0.388 4.707 4.320 -0.001 0.000 0.246 184 A C 0.485 177.760 177.584 -0.515 0.000 1.089 184 A CA -0.260 51.603 52.037 -0.290 0.000 0.790 184 A CB 0.013 18.818 19.000 -0.325 0.000 1.042 184 A HN 0.843 nan 8.150 nan 0.000 0.497 185 N N -0.104 118.325 118.700 -0.451 0.000 2.497 185 N HA 0.216 4.956 4.740 -0.001 0.000 0.271 185 N C -1.659 173.569 175.510 -0.469 0.000 1.142 185 N CA 0.422 53.272 53.050 -0.335 0.000 0.965 185 N CB 0.207 38.582 38.487 -0.186 0.000 1.077 185 N HN 0.496 nan 8.380 nan 0.000 0.462 186 Y N 2.447 122.905 120.300 0.263 0.000 2.350 186 Y HA 0.172 4.722 4.550 -0.001 0.000 0.338 186 Y C 1.455 177.442 175.900 0.145 0.000 0.961 186 Y CA -0.848 57.356 58.100 0.174 0.000 1.100 186 Y CB 1.272 39.820 38.460 0.146 0.000 1.179 186 Y HN 0.600 nan 8.280 nan 0.000 0.454 187 N N 1.400 120.248 118.700 0.246 0.000 2.037 187 N HA -0.180 4.560 4.740 -0.001 0.000 0.196 187 N C 0.210 175.809 175.510 0.148 0.000 1.034 187 N CA 1.793 54.942 53.050 0.164 0.000 0.861 187 N CB 0.163 38.732 38.487 0.137 0.000 1.039 187 N HN 0.699 nan 8.380 nan 0.000 0.427 188 T N -0.049 114.601 114.554 0.160 0.000 3.150 188 T HA 0.460 4.810 4.350 -0.001 0.000 0.383 188 T C -2.849 171.861 174.700 0.017 0.000 1.313 188 T CA -1.894 60.243 62.100 0.063 0.000 1.235 188 T CB 1.681 70.572 68.868 0.039 0.000 1.088 188 T HN -0.029 nan 8.240 nan 0.000 0.556 189 P HA 0.241 nan 4.420 nan 0.000 0.268 189 P C -1.023 176.170 177.300 -0.178 0.000 1.205 189 P CA -0.167 62.890 63.100 -0.071 0.000 0.771 189 P CB 0.177 31.704 31.700 -0.288 0.000 0.858 190 Y N 1.865 122.092 120.300 -0.121 0.000 2.429 190 Y HA 0.625 5.175 4.550 -0.001 0.000 0.342 190 Y C 0.204 176.019 175.900 -0.143 0.000 1.004 190 Y CA -0.728 57.342 58.100 -0.049 0.000 1.075 190 Y CB 1.636 40.047 38.460 -0.081 0.000 1.214 190 Y HN 0.199 nan 8.280 nan 0.000 0.455 191 L N 1.921 123.210 121.223 0.109 0.000 2.408 191 L HA 0.716 5.056 4.340 -0.001 0.000 0.268 191 L C -0.785 176.118 176.870 0.055 0.000 0.986 191 L CA -0.357 54.466 54.840 -0.029 0.000 0.820 191 L CB 1.923 43.960 42.059 -0.036 0.000 1.303 191 L HN 0.613 nan 8.230 nan 0.000 0.411 192 S N 2.584 118.251 115.700 -0.056 0.000 2.501 192 S HA 0.748 5.218 4.470 -0.001 0.000 0.301 192 S C -1.271 173.341 174.600 0.020 0.000 1.096 192 S CA -0.357 57.810 58.200 -0.054 0.000 1.063 192 S CB 0.969 64.098 63.200 -0.117 0.000 1.042 192 S HN 0.542 nan 8.310 nan 0.000 0.494 193 Y N 1.361 121.629 120.300 -0.053 0.000 2.615 193 Y HA 0.767 5.317 4.550 -0.001 0.000 0.341 193 Y C -1.238 174.647 175.900 -0.027 0.000 1.089 193 Y CA -1.423 56.656 58.100 -0.034 0.000 1.049 193 Y CB 0.719 39.149 38.460 -0.050 0.000 1.296 193 Y HN 0.435 nan 8.280 nan 0.000 0.470 194 I N 3.639 124.292 120.570 0.139 0.000 2.336 194 I HA 0.290 4.459 4.170 -0.001 0.000 0.292 194 I C -0.623 175.575 176.117 0.135 0.000 0.991 194 I CA -0.717 60.613 61.300 0.050 0.000 1.227 194 I CB 1.190 39.250 38.000 0.100 0.000 1.366 194 I HN 0.780 nan 8.210 nan 0.000 0.466 195 N N 3.666 122.382 118.700 0.026 0.000 2.476 195 N HA 0.142 4.882 4.740 -0.001 0.000 0.287 195 N C 0.360 175.815 175.510 -0.092 0.000 1.262 195 N CA -0.528 52.531 53.050 0.015 0.000 0.980 195 N CB 0.381 38.876 38.487 0.013 0.000 1.163 195 N HN 0.350 nan 8.380 nan 0.000 0.592 196 D N -1.408 118.792 120.400 -0.333 0.000 2.271 196 D HA -0.159 4.481 4.640 -0.001 0.000 0.207 196 D C 0.543 176.565 176.300 -0.463 0.000 0.983 196 D CA 1.517 55.243 54.000 -0.457 0.000 0.878 196 D CB -0.272 40.066 40.800 -0.768 0.000 0.920 196 D HN 0.606 nan 8.370 nan 0.000 0.479 197 Y N -1.445 118.887 120.300 0.053 0.000 2.458 197 Y HA 0.342 4.892 4.550 -0.000 0.000 0.256 197 Y C 1.890 177.804 175.900 0.025 0.000 1.159 197 Y CA 0.021 58.140 58.100 0.031 0.000 1.261 197 Y CB 0.671 39.133 38.460 0.002 0.000 1.119 197 Y HN -0.024 nan 8.280 nan 0.000 0.524 198 G N 0.147 109.006 108.800 0.099 0.000 2.176 198 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.253 198 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.253 198 G C 0.653 175.583 174.900 0.050 0.000 0.979 198 G CA -0.147 44.999 45.100 0.077 0.000 0.641 198 G HN 0.706 nan 8.290 nan 0.000 0.530 199 G N -0.719 108.114 108.800 0.054 0.000 2.537 199 G HA2 0.578 4.537 3.960 -0.001 0.000 0.273 199 G HA3 0.578 4.537 3.960 -0.001 0.000 0.273 199 G C 0.077 174.916 174.900 -0.102 0.000 1.189 199 G CA -0.730 44.364 45.100 -0.009 0.000 0.881 199 G HN 0.443 nan 8.290 nan 0.000 0.535 200 R N 1.451 121.860 120.500 -0.152 0.000 2.564 200 R HA 0.246 4.585 4.340 -0.001 0.000 0.282 200 R C -2.530 173.577 176.300 -0.323 0.000 1.573 200 R CA -1.150 54.805 56.100 -0.242 0.000 1.588 200 R CB 1.524 31.741 30.300 -0.137 0.000 1.154 200 R HN 0.361 nan 8.270 nan 0.000 0.606 201 P HA 0.127 nan 4.420 nan 0.000 0.274 201 P C -0.517 176.566 177.300 -0.361 0.000 1.246 201 P CA -0.437 62.404 63.100 -0.430 0.000 0.795 201 P CB 0.890 32.298 31.700 -0.485 0.000 1.006 202 V N 1.787 121.620 119.914 -0.135 0.000 2.540 202 V HA 0.369 4.489 4.120 -0.001 0.000 0.302 202 V C 0.028 176.179 176.094 0.095 0.000 1.035 202 V CA -0.588 61.712 62.300 0.000 0.000 0.873 202 V CB 1.417 33.251 31.823 0.019 0.000 0.992 202 V HN 0.337 nan 8.190 nan 0.000 0.428 203 L N 3.024 124.351 121.223 0.173 0.000 2.325 203 L HA 0.629 4.968 4.340 -0.001 0.000 0.278 203 L C 0.257 177.181 176.870 0.090 0.000 1.023 203 L CA -0.229 54.675 54.840 0.108 0.000 0.811 203 L CB 2.011 44.138 42.059 0.114 0.000 1.249 203 L HN 0.670 nan 8.230 nan 0.000 0.431 204 S N 1.906 117.536 115.700 -0.116 0.000 2.437 204 S HA 0.666 5.136 4.470 -0.001 0.000 0.305 204 S C -0.900 173.489 174.600 -0.351 0.000 1.109 204 S CA -0.422 57.563 58.200 -0.358 0.000 1.099 204 S CB 0.320 63.340 63.200 -0.300 0.000 1.004 204 S HN 0.291 nan 8.310 nan 0.000 0.475 205 F N 4.043 123.748 119.950 -0.408 0.000 2.492 205 F HA 0.623 5.149 4.527 -0.000 0.000 0.327 205 F C 0.187 175.861 175.800 -0.210 0.000 1.079 205 F CA -1.016 56.837 58.000 -0.244 0.000 0.967 205 F CB 1.402 40.275 39.000 -0.211 0.000 1.169 205 F HN 0.353 nan 8.300 nan 0.000 0.472 206 I N 2.182 122.773 120.570 0.035 0.000 2.530 206 I HA 0.342 4.511 4.170 -0.001 0.000 0.297 206 I C -0.690 175.473 176.117 0.076 0.000 1.011 206 I CA -0.798 60.518 61.300 0.027 0.000 1.107 206 I CB 1.539 39.531 38.000 -0.014 0.000 1.285 206 I HN 0.497 nan 8.210 nan 0.000 0.436 207 c N 4.523 123.167 118.600 0.073 0.000 2.382 207 c HA 0.459 5.029 4.570 -0.001 0.000 0.327 207 c C 0.476 174.603 174.090 0.062 0.000 1.250 207 c CA -0.725 55.655 56.329 0.085 0.000 1.707 207 c CB 1.022 43.594 42.510 0.104 0.000 2.272 207 c HN 0.694 nan 8.230 nan 0.000 0.506 208 N N 0.890 119.626 118.700 0.059 0.000 2.518 208 N HA 0.473 5.212 4.740 -0.001 0.000 0.254 208 N C 0.575 176.112 175.510 0.045 0.000 0.979 208 N CA 1.235 54.311 53.050 0.044 0.000 0.930 208 N CB 1.132 39.640 38.487 0.034 0.000 1.152 208 N HN 1.101 nan 8.380 nan 0.000 0.505 209 G N 2.823 111.647 108.800 0.041 0.000 2.622 209 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.307 209 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.307 209 G C 0.824 175.754 174.900 0.050 0.000 1.226 209 G CA 0.605 45.727 45.100 0.037 0.000 0.997 209 G HN 0.518 nan 8.290 nan 0.000 0.551 210 S N 0.515 116.242 115.700 0.044 0.000 2.527 210 S HA 0.133 4.602 4.470 -0.001 0.000 0.222 210 S C 1.263 175.919 174.600 0.094 0.000 0.985 210 S CA 0.964 59.197 58.200 0.055 0.000 0.921 210 S CB 0.040 63.257 63.200 0.027 0.000 0.772 210 S HN 0.619 nan 8.310 nan 0.000 0.529 211 R N 0.824 121.375 120.500 0.084 0.000 2.312 211 R HA 0.442 4.781 4.340 -0.001 0.000 0.311 211 R C -1.467 174.899 176.300 0.110 0.000 1.004 211 R CA -0.251 55.906 56.100 0.095 0.000 0.902 211 R CB 0.517 30.859 30.300 0.070 0.000 1.073 211 R HN 0.185 nan 8.270 nan 0.000 0.457 212 c N 2.630 121.311 118.600 0.134 0.000 2.498 212 c HA 0.694 5.264 4.570 -0.001 0.000 0.316 212 c C -0.431 173.843 174.090 0.307 0.000 1.209 212 c CA -0.738 55.699 56.329 0.181 0.000 1.518 212 c CB 1.337 43.924 42.510 0.128 0.000 2.147 212 c HN 0.946 nan 8.230 nan 0.000 0.483 213 S N 0.769 116.632 115.700 0.271 0.000 2.618 213 S HA 0.761 5.230 4.470 -0.001 0.000 0.277 213 S C -0.943 173.510 174.600 -0.244 0.000 1.138 213 S CA -0.678 57.591 58.200 0.116 0.000 0.844 213 S CB 0.690 63.905 63.200 0.025 0.000 1.127 213 S HN 0.555 nan 8.310 nan 0.000 0.474 214 V N 2.051 121.596 119.914 -0.615 0.000 2.655 214 V HA 0.180 4.300 4.120 -0.001 0.000 0.300 214 V C 0.899 176.770 176.094 -0.372 0.000 1.044 214 V CA -0.140 61.687 62.300 -0.789 0.000 1.095 214 V CB 0.541 31.943 31.823 -0.702 0.000 0.952 214 V HN 0.919 nan 8.190 nan 0.000 0.485 215 K N 3.700 123.911 120.400 -0.315 0.000 2.472 215 K HA 0.092 4.412 4.320 -0.001 0.000 0.280 215 K C 1.265 177.778 176.600 -0.145 0.000 1.028 215 K CA 0.645 56.826 56.287 -0.178 0.000 1.045 215 K CB 0.511 32.918 32.500 -0.155 0.000 0.902 215 K HN 0.808 nan 8.250 nan 0.000 0.478 216 K N 2.984 123.323 120.400 -0.102 0.000 2.076 216 K HA 0.013 4.332 4.320 -0.001 0.000 0.204 216 K C 1.016 177.579 176.600 -0.063 0.000 1.051 216 K CA 2.120 58.359 56.287 -0.080 0.000 0.949 216 K CB -0.523 31.943 32.500 -0.057 0.000 0.726 216 K HN 0.879 nan 8.250 nan 0.000 0.443 217 E N 0.000 120.168 120.200 -0.053 0.000 2.725 217 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 217 E CA 0.000 nan 56.400 nan 0.000 0.976 217 E CB 0.000 nan 29.700 nan 0.000 0.812 217 E HN 0.000 nan 8.360 nan 0.000 0.440