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 3gxr_1_A DATA FIRST_RESID 5 DATA SEQUENCE YGDITQVETS GASSKTSRQD KLEYDGVRAS HTMAQTDAGR MEKYKSFINN DATA SEQUENCE VAKKHVVDPA VIAAIISRES RAGNVIFNTT PPGWGDNYNG FGLMQVDKRY DATA SEQUENCE HEPRGAWNSE EHIDQATGIL VNFIQLIQKK FPSWSTEQQL KGAIAAYNTG DATA SEQUENCE DGRVESYESV DSRTTGKDYS NDVVARAQWY KKNGF 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.945 175.900 0.075 0.000 1.272 5 Y CA 0.000 58.141 58.100 0.068 0.000 1.940 5 Y CB 0.000 38.506 38.460 0.077 0.000 1.050 6 G N 1.088 110.006 108.800 0.196 0.000 2.690 6 G HA2 0.049 4.008 3.960 -0.001 0.000 0.686 6 G HA3 0.049 4.008 3.960 -0.001 0.000 0.686 6 G C -1.499 173.474 174.900 0.121 0.000 1.277 6 G CA -0.459 44.729 45.100 0.147 0.000 0.799 6 G HN 0.179 nan 8.290 nan 0.000 0.613 7 D N 0.365 120.817 120.400 0.088 0.000 2.440 7 D HA 0.468 5.108 4.640 -0.001 0.000 0.239 7 D C 1.354 177.696 176.300 0.070 0.000 1.084 7 D CA -0.774 53.268 54.000 0.071 0.000 0.843 7 D CB 1.362 42.191 40.800 0.048 0.000 1.097 7 D HN 0.370 nan 8.370 nan 0.000 0.531 8 I N 3.642 124.259 120.570 0.077 0.000 2.361 8 I HA -0.215 3.955 4.170 -0.001 0.000 0.251 8 I C 2.249 178.405 176.117 0.065 0.000 1.133 8 I CA 2.035 63.382 61.300 0.078 0.000 1.413 8 I CB -0.410 37.642 38.000 0.086 0.000 1.073 8 I HN 0.626 nan 8.210 nan 0.000 0.424 9 T N -1.992 112.594 114.554 0.054 0.000 2.929 9 T HA -0.159 4.190 4.350 -0.001 0.000 0.271 9 T C 1.561 176.284 174.700 0.038 0.000 1.085 9 T CA 1.045 63.170 62.100 0.043 0.000 1.125 9 T CB -0.323 68.563 68.868 0.030 0.000 0.874 9 T HN 0.379 nan 8.240 nan 0.000 0.494 10 Q N 0.737 120.559 119.800 0.037 0.000 2.319 10 Q HA 0.323 4.663 4.340 -0.001 0.000 0.202 10 Q C 0.377 176.395 176.000 0.030 0.000 0.896 10 Q CA -0.027 55.792 55.803 0.027 0.000 0.942 10 Q CB 0.258 29.008 28.738 0.019 0.000 1.083 10 Q HN 0.452 nan 8.270 nan 0.000 0.510 11 V N 2.560 122.502 119.914 0.047 0.000 2.614 11 V HA 0.008 4.128 4.120 -0.001 0.000 0.291 11 V C 0.736 176.866 176.094 0.061 0.000 1.049 11 V CA -0.052 62.283 62.300 0.059 0.000 1.038 11 V CB 0.792 32.662 31.823 0.079 0.000 0.980 11 V HN 0.158 nan 8.190 nan 0.000 0.481 12 E N 2.094 122.341 120.200 0.078 0.000 2.349 12 E HA 0.507 4.857 4.350 -0.001 0.000 0.265 12 E C -0.137 176.495 176.600 0.053 0.000 1.064 12 E CA -0.221 56.218 56.400 0.066 0.000 0.886 12 E CB 1.530 31.280 29.700 0.084 0.000 1.036 12 E HN 0.713 nan 8.360 nan 0.000 0.413 13 T N -0.702 113.867 114.554 0.026 0.000 2.982 13 T HA 0.156 4.506 4.350 -0.001 0.000 0.321 13 T C 0.028 174.719 174.700 -0.015 0.000 1.229 13 T CA -0.626 61.476 62.100 0.004 0.000 1.044 13 T CB 1.182 70.060 68.868 0.017 0.000 1.184 13 T HN 0.386 nan 8.240 nan 0.000 0.477 14 S N 2.149 117.830 115.700 -0.032 0.000 2.577 14 S HA 0.535 5.004 4.470 -0.001 0.000 0.219 14 S C 1.464 176.041 174.600 -0.037 0.000 0.962 14 S CA 0.320 58.498 58.200 -0.037 0.000 0.921 14 S CB -0.683 62.492 63.200 -0.042 0.000 0.789 14 S HN 1.833 nan 8.310 nan 0.000 0.497 15 G N 1.778 110.558 108.800 -0.034 0.000 2.575 15 G HA2 0.010 3.970 3.960 -0.001 0.000 0.267 15 G HA3 0.010 3.970 3.960 -0.001 0.000 0.267 15 G C 0.135 175.014 174.900 -0.036 0.000 1.264 15 G CA -0.377 44.701 45.100 -0.035 0.000 0.935 15 G HN 1.455 nan 8.290 nan 0.000 0.568 16 A N -0.192 122.608 122.820 -0.033 0.000 2.340 16 A HA 0.750 5.070 4.320 -0.001 0.000 0.268 16 A C 1.070 178.641 177.584 -0.023 0.000 1.100 16 A CA 1.100 53.118 52.037 -0.032 0.000 0.803 16 A CB 0.382 19.360 19.000 -0.036 0.000 1.043 16 A HN 2.436 nan 8.150 nan 0.000 0.488 17 S N 1.476 117.164 115.700 -0.020 0.000 2.617 17 S HA 0.195 4.664 4.470 -0.001 0.000 0.259 17 S C 1.135 175.723 174.600 -0.019 0.000 1.301 17 S CA 0.268 58.458 58.200 -0.016 0.000 0.984 17 S CB 0.868 64.061 63.200 -0.010 0.000 0.954 17 S HN 0.655 nan 8.310 nan 0.000 0.572 18 S N 0.425 116.115 115.700 -0.018 0.000 2.383 18 S HA -0.080 4.390 4.470 -0.001 0.000 0.227 18 S C 1.838 176.419 174.600 -0.032 0.000 1.026 18 S CA 1.333 59.518 58.200 -0.025 0.000 0.981 18 S CB -0.574 62.614 63.200 -0.020 0.000 0.818 18 S HN 0.822 nan 8.310 nan 0.000 0.472 19 K N 0.914 121.301 120.400 -0.022 0.000 2.032 19 K HA -0.124 4.195 4.320 -0.001 0.000 0.209 19 K C 1.961 178.546 176.600 -0.025 0.000 1.048 19 K CA 1.920 58.195 56.287 -0.020 0.000 0.927 19 K CB -0.486 32.008 32.500 -0.010 0.000 0.712 19 K HN 0.227 nan 8.250 nan 0.000 0.441 20 T N 0.216 114.757 114.554 -0.022 0.000 2.746 20 T HA -0.095 4.255 4.350 -0.001 0.000 0.267 20 T C 2.004 176.677 174.700 -0.046 0.000 1.039 20 T CA 1.622 63.707 62.100 -0.025 0.000 1.142 20 T CB -0.255 68.600 68.868 -0.021 0.000 0.866 20 T HN 0.234 nan 8.240 nan 0.000 0.444 21 S N 0.711 116.377 115.700 -0.057 0.000 2.382 21 S HA -0.072 4.398 4.470 -0.001 0.000 0.228 21 S C 2.064 176.594 174.600 -0.115 0.000 1.027 21 S CA 0.912 59.055 58.200 -0.094 0.000 0.991 21 S CB -0.245 62.899 63.200 -0.093 0.000 0.823 21 S HN 0.413 nan 8.310 nan 0.000 0.469 22 R N 1.190 121.638 120.500 -0.087 0.000 2.117 22 R HA -0.125 4.215 4.340 -0.001 0.000 0.243 22 R C 1.881 178.139 176.300 -0.071 0.000 1.143 22 R CA 1.334 57.386 56.100 -0.080 0.000 0.968 22 R CB -0.133 30.135 30.300 -0.054 0.000 0.863 22 R HN 0.307 nan 8.270 nan 0.000 0.444 23 Q N -0.109 119.656 119.800 -0.059 0.000 2.378 23 Q HA -0.073 4.267 4.340 -0.001 0.000 0.205 23 Q C 0.407 176.377 176.000 -0.051 0.000 0.954 23 Q CA 0.964 56.740 55.803 -0.044 0.000 0.901 23 Q CB 0.221 28.941 28.738 -0.030 0.000 0.981 23 Q HN 0.368 nan 8.270 nan 0.000 0.483 24 D N 0.418 120.774 120.400 -0.073 0.000 2.368 24 D HA 0.090 4.730 4.640 -0.001 0.000 0.218 24 D C -0.295 175.945 176.300 -0.100 0.000 1.112 24 D CA -0.024 53.928 54.000 -0.080 0.000 0.834 24 D CB 0.286 41.031 40.800 -0.092 0.000 0.953 24 D HN 0.075 nan 8.370 nan 0.000 0.505 25 K N -0.073 120.267 120.400 -0.100 0.000 3.117 25 K HA -0.179 4.141 4.320 -0.001 0.000 0.269 25 K C -0.453 176.053 176.600 -0.156 0.000 1.098 25 K CA 0.295 56.521 56.287 -0.102 0.000 0.785 25 K CB -1.866 30.592 32.500 -0.070 0.000 1.242 25 K HN 0.298 nan 8.250 nan 0.000 0.491 26 L N 1.132 122.215 121.223 -0.234 0.000 2.350 26 L HA 0.119 4.459 4.340 -0.001 0.000 0.275 26 L C 1.805 178.439 176.870 -0.393 0.000 1.099 26 L CA -0.154 54.427 54.840 -0.433 0.000 0.808 26 L CB 0.785 42.455 42.059 -0.648 0.000 1.149 26 L HN 0.251 nan 8.230 nan 0.000 0.442 27 E N 2.001 121.954 120.200 -0.411 0.000 2.489 27 E HA 0.000 4.350 4.350 -0.001 0.000 0.193 27 E C -0.697 175.857 176.600 -0.076 0.000 1.057 27 E CA 0.045 56.342 56.400 -0.171 0.000 0.866 27 E CB 0.139 29.819 29.700 -0.033 0.000 0.916 27 E HN 0.571 nan 8.360 nan 0.000 0.500 28 Y N -0.277 120.004 120.300 -0.032 0.000 2.609 28 Y HA 0.566 5.116 4.550 -0.001 0.000 0.342 28 Y C -0.713 175.161 175.900 -0.044 0.000 1.058 28 Y CA -1.789 56.289 58.100 -0.036 0.000 1.055 28 Y CB 0.869 39.305 38.460 -0.039 0.000 1.292 28 Y HN -0.083 nan 8.280 nan 0.000 0.476 29 D N -0.325 120.191 120.400 0.193 0.000 2.668 29 D HA 0.685 5.325 4.640 -0.001 0.000 0.249 29 D C 0.710 177.069 176.300 0.098 0.000 1.150 29 D CA -0.146 53.910 54.000 0.093 0.000 1.090 29 D CB 0.842 41.656 40.800 0.023 0.000 1.244 29 D HN 1.291 nan 8.370 nan 0.000 0.636 30 G N -1.289 107.525 108.800 0.025 0.000 2.562 30 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.250 30 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.250 30 G C 0.918 175.791 174.900 -0.045 0.000 1.269 30 G CA 0.478 45.570 45.100 -0.014 0.000 0.919 30 G HN 0.897 nan 8.290 nan 0.000 0.574 31 V N 1.212 121.063 119.914 -0.105 0.000 2.427 31 V HA -0.126 3.993 4.120 -0.001 0.000 0.248 31 V C 3.003 178.892 176.094 -0.342 0.000 1.051 31 V CA 2.896 65.076 62.300 -0.201 0.000 1.048 31 V CB -0.631 31.052 31.823 -0.232 0.000 0.666 31 V HN 0.698 nan 8.190 nan 0.000 0.456 32 R N 0.260 120.592 120.500 -0.281 0.000 2.096 32 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 32 R C 2.261 178.583 176.300 0.035 0.000 1.127 32 R CA 1.624 57.569 56.100 -0.258 0.000 0.968 32 R CB -0.359 29.720 30.300 -0.368 0.000 0.861 32 R HN 0.498 nan 8.270 nan 0.000 0.440 33 A N 0.102 123.023 122.820 0.169 0.000 1.898 33 A HA -0.120 4.200 4.320 -0.001 0.000 0.216 33 A C 2.198 179.795 177.584 0.021 0.000 1.181 33 A CA 1.787 53.932 52.037 0.180 0.000 0.620 33 A CB -0.543 18.510 19.000 0.088 0.000 0.819 33 A HN 0.413 nan 8.150 nan 0.000 0.442 34 S N -0.747 114.946 115.700 -0.012 0.000 2.353 34 S HA -0.222 4.248 4.470 -0.001 0.000 0.222 34 S C 1.775 176.349 174.600 -0.043 0.000 1.035 34 S CA 1.539 59.724 58.200 -0.026 0.000 1.025 34 S CB -0.725 62.483 63.200 0.012 0.000 0.902 34 S HN 0.772 nan 8.310 nan 0.000 0.440 35 H N 0.416 119.381 119.070 -0.174 0.000 2.319 35 H HA -0.098 4.458 4.556 -0.000 0.000 0.297 35 H C 2.417 177.341 175.328 -0.674 0.000 1.097 35 H CA 1.547 57.361 56.048 -0.390 0.000 1.285 35 H CB -0.268 29.454 29.762 -0.067 0.000 1.368 35 H HN 0.335 nan 8.280 nan 0.000 0.495 36 T N 0.841 115.286 114.554 -0.182 0.000 2.737 36 T HA -0.149 4.201 4.350 -0.001 0.000 0.265 36 T C 2.155 176.690 174.700 -0.275 0.000 1.038 36 T CA 1.221 63.207 62.100 -0.191 0.000 1.144 36 T CB -0.160 68.729 68.868 0.035 0.000 0.866 36 T HN 0.281 nan 8.240 nan 0.000 0.434 37 M N 0.901 120.372 119.600 -0.215 0.000 2.159 37 M HA -0.017 4.463 4.480 -0.001 0.000 0.263 37 M C 2.802 178.943 176.300 -0.264 0.000 1.063 37 M CA 1.384 56.570 55.300 -0.190 0.000 1.110 37 M CB -0.475 32.051 32.600 -0.123 0.000 1.374 37 M HN 0.288 nan 8.290 nan 0.000 0.411 38 A N -0.011 122.543 122.820 -0.444 0.000 1.877 38 A HA -0.235 4.085 4.320 -0.001 0.000 0.216 38 A C 2.031 179.144 177.584 -0.785 0.000 1.186 38 A CA 1.819 53.475 52.037 -0.635 0.000 0.620 38 A CB -0.840 17.576 19.000 -0.973 0.000 0.822 38 A HN 0.553 nan 8.150 nan 0.000 0.443 39 Q N -0.835 118.211 119.800 -1.257 0.000 2.096 39 Q HA -0.175 4.165 4.340 -0.001 0.000 0.204 39 Q C 2.037 177.854 176.000 -0.306 0.000 0.982 39 Q CA 2.158 57.371 55.803 -0.983 0.000 0.850 39 Q CB -0.327 27.930 28.738 -0.801 0.000 0.901 39 Q HN 0.614 nan 8.270 nan 0.000 0.422 40 T N 1.021 115.427 114.554 -0.246 0.000 2.759 40 T HA -0.141 4.209 4.350 -0.001 0.000 0.269 40 T C 0.767 175.446 174.700 -0.035 0.000 1.042 40 T CA 1.557 63.597 62.100 -0.101 0.000 1.140 40 T CB -0.189 68.623 68.868 -0.093 0.000 0.864 40 T HN 0.334 nan 8.240 nan 0.000 0.455 41 D N 0.403 120.792 120.400 -0.019 0.000 2.339 41 D HA 0.317 4.957 4.640 -0.001 0.000 0.217 41 D C 1.862 178.230 176.300 0.114 0.000 1.050 41 D CA 0.136 54.170 54.000 0.056 0.000 0.856 41 D CB -0.039 40.808 40.800 0.078 0.000 0.922 41 D HN 0.372 nan 8.370 nan 0.000 0.518 42 A N 0.485 123.409 122.820 0.174 0.000 1.968 42 A HA 0.090 4.410 4.320 -0.001 0.000 0.217 42 A C 2.270 179.974 177.584 0.199 0.000 1.169 42 A CA 1.501 53.730 52.037 0.320 0.000 0.638 42 A CB -0.644 18.680 19.000 0.540 0.000 0.812 42 A HN 0.274 nan 8.150 nan 0.000 0.446 43 G N -0.366 108.513 108.800 0.132 0.000 2.404 43 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.215 43 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.215 43 G C 1.764 176.689 174.900 0.041 0.000 1.174 43 G CA 0.802 45.953 45.100 0.085 0.000 0.780 43 G HN 0.519 nan 8.290 nan 0.000 0.537 44 R N -0.980 119.541 120.500 0.036 0.000 2.120 44 R HA 0.033 4.373 4.340 -0.001 0.000 0.234 44 R C 2.480 178.794 176.300 0.024 0.000 1.123 44 R CA 1.312 57.426 56.100 0.024 0.000 0.975 44 R CB -0.305 30.039 30.300 0.074 0.000 0.866 44 R HN 0.346 nan 8.270 nan 0.000 0.446 45 M N 1.109 120.722 119.600 0.022 0.000 2.213 45 M HA -0.165 4.314 4.480 -0.001 0.000 0.263 45 M C 2.008 178.319 176.300 0.019 0.000 1.062 45 M CA 1.532 56.790 55.300 -0.069 0.000 1.105 45 M CB -0.113 32.196 32.600 -0.485 0.000 1.385 45 M HN 0.020 nan 8.290 nan 0.000 0.417 46 E N 0.173 120.423 120.200 0.084 0.000 2.118 46 E HA -0.297 4.053 4.350 -0.001 0.000 0.195 46 E C 1.938 178.482 176.600 -0.092 0.000 0.992 46 E CA 1.455 57.917 56.400 0.104 0.000 0.804 46 E CB -0.224 29.512 29.700 0.060 0.000 0.741 46 E HN 0.602 nan 8.360 nan 0.000 0.458 47 K N -0.473 119.748 120.400 -0.297 0.000 2.173 47 K HA -0.193 4.127 4.320 -0.001 0.000 0.207 47 K C 1.131 177.291 176.600 -0.734 0.000 1.046 47 K CA 1.643 57.571 56.287 -0.600 0.000 0.929 47 K CB -0.148 31.832 32.500 -0.866 0.000 0.720 47 K HN 0.181 nan 8.250 nan 0.000 0.453 48 Y N 0.063 120.277 120.300 -0.142 0.000 2.524 48 Y HA 0.209 4.758 4.550 -0.001 0.000 0.266 48 Y C 1.533 177.387 175.900 -0.076 0.000 1.180 48 Y CA -0.321 57.674 58.100 -0.175 0.000 1.244 48 Y CB 0.262 38.696 38.460 -0.045 0.000 1.125 48 Y HN -0.067 nan 8.280 nan 0.000 0.524 49 K N 0.636 121.073 120.400 0.060 0.000 2.020 49 K HA -0.232 4.088 4.320 -0.001 0.000 0.212 49 K C 2.368 178.999 176.600 0.051 0.000 1.050 49 K CA 2.059 58.426 56.287 0.133 0.000 0.929 49 K CB -0.141 32.384 32.500 0.041 0.000 0.714 49 K HN 0.439 nan 8.250 nan 0.000 0.443 50 S N 0.494 116.150 115.700 -0.073 0.000 2.359 50 S HA -0.171 4.298 4.470 -0.001 0.000 0.224 50 S C 1.941 176.652 174.600 0.185 0.000 1.035 50 S CA 1.228 59.425 58.200 -0.004 0.000 1.018 50 S CB -0.632 62.524 63.200 -0.074 0.000 0.876 50 S HN 0.141 nan 8.310 nan 0.000 0.448 51 F N 1.858 121.856 119.950 0.081 0.000 2.134 51 F HA 0.181 4.708 4.527 -0.001 0.000 0.299 51 F C 2.349 178.194 175.800 0.075 0.000 1.097 51 F CA -0.317 57.728 58.000 0.075 0.000 1.264 51 F CB -1.164 37.892 39.000 0.093 0.000 1.001 51 F HN 0.212 nan 8.300 nan 0.000 0.479 52 I N 0.041 120.789 120.570 0.297 0.000 2.252 52 I HA -0.313 3.856 4.170 -0.001 0.000 0.245 52 I C 2.001 178.221 176.117 0.173 0.000 1.102 52 I CA 1.371 62.798 61.300 0.211 0.000 1.385 52 I CB -0.575 37.569 38.000 0.240 0.000 1.064 52 I HN 0.182 nan 8.210 nan 0.000 0.414 53 N N 0.715 119.507 118.700 0.154 0.000 2.084 53 N HA -0.190 4.550 4.740 -0.001 0.000 0.190 53 N C 1.675 177.240 175.510 0.092 0.000 1.030 53 N CA 1.154 54.262 53.050 0.097 0.000 0.849 53 N CB -0.138 38.380 38.487 0.052 0.000 1.012 53 N HN 0.341 nan 8.380 nan 0.000 0.423 54 N N 0.684 119.452 118.700 0.113 0.000 2.069 54 N HA -0.124 4.616 4.740 -0.001 0.000 0.191 54 N C 1.784 177.337 175.510 0.072 0.000 1.031 54 N CA 1.073 54.176 53.050 0.089 0.000 0.852 54 N CB -0.235 38.316 38.487 0.108 0.000 1.018 54 N HN 0.069 nan 8.380 nan 0.000 0.423 55 V N 1.679 121.656 119.914 0.104 0.000 2.453 55 V HA -0.141 3.979 4.120 -0.001 0.000 0.247 55 V C 2.460 178.650 176.094 0.160 0.000 1.048 55 V CA 1.594 63.971 62.300 0.129 0.000 1.049 55 V CB -0.773 31.138 31.823 0.146 0.000 0.672 55 V HN 0.274 nan 8.190 nan 0.000 0.457 56 A N -0.454 122.446 122.820 0.134 0.000 1.933 56 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 56 A C 2.317 179.961 177.584 0.101 0.000 1.175 56 A CA 2.129 54.245 52.037 0.131 0.000 0.628 56 A CB -0.454 18.613 19.000 0.110 0.000 0.814 56 A HN 0.498 nan 8.150 nan 0.000 0.444 57 K N -0.396 120.041 120.400 0.063 0.000 2.097 57 K HA -0.159 4.161 4.320 -0.001 0.000 0.206 57 K C 2.205 178.804 176.600 -0.002 0.000 1.049 57 K CA 1.693 57.998 56.287 0.030 0.000 0.933 57 K CB -0.109 32.402 32.500 0.018 0.000 0.717 57 K HN 0.542 nan 8.250 nan 0.000 0.442 58 K N -0.307 120.065 120.400 -0.047 0.000 2.062 58 K HA -0.138 4.181 4.320 -0.001 0.000 0.205 58 K C 1.538 177.986 176.600 -0.253 0.000 1.051 58 K CA 1.309 57.485 56.287 -0.185 0.000 0.941 58 K CB 0.042 32.359 32.500 -0.304 0.000 0.719 58 K HN 0.266 nan 8.250 nan 0.000 0.440 59 H N -0.224 118.887 119.070 0.069 0.000 2.553 59 H HA 0.100 4.656 4.556 -0.000 0.000 0.265 59 H C 0.194 175.630 175.328 0.179 0.000 0.964 59 H CA 0.883 56.999 56.048 0.114 0.000 1.156 59 H CB 0.502 30.318 29.762 0.091 0.000 1.411 59 H HN -0.009 nan 8.280 nan 0.000 0.558 60 V N 0.980 121.012 119.914 0.195 0.000 5.961 60 V HA -0.207 3.913 4.120 -0.001 0.000 0.311 60 V C -0.107 176.140 176.094 0.256 0.000 0.552 60 V CA 0.289 62.683 62.300 0.156 0.000 0.641 60 V CB -2.765 29.087 31.823 0.047 0.000 0.286 60 V HN 0.029 nan 8.190 nan 0.000 0.939 61 V N 0.612 120.668 119.914 0.236 0.000 2.604 61 V HA 0.479 4.599 4.120 -0.001 0.000 0.305 61 V C 0.305 176.488 176.094 0.149 0.000 1.043 61 V CA -0.568 61.865 62.300 0.222 0.000 0.888 61 V CB 2.072 34.000 31.823 0.175 0.000 0.995 61 V HN 0.593 nan 8.190 nan 0.000 0.429 62 D N 6.218 126.698 120.400 0.133 0.000 2.458 62 D HA 0.077 4.717 4.640 -0.001 0.000 0.243 62 D C -1.433 174.934 176.300 0.112 0.000 1.146 62 D CA -1.228 52.837 54.000 0.109 0.000 0.877 62 D CB 2.023 42.887 40.800 0.105 0.000 1.176 62 D HN 0.239 nan 8.370 nan 0.000 0.461 63 P HA -0.113 nan 4.420 nan 0.000 0.221 63 P C 0.865 178.277 177.300 0.187 0.000 1.145 63 P CA 0.859 64.049 63.100 0.150 0.000 0.795 63 P CB 0.118 31.911 31.700 0.156 0.000 0.775 64 A N -0.258 122.681 122.820 0.197 0.000 1.969 64 A HA -0.086 4.234 4.320 -0.001 0.000 0.218 64 A C 2.361 180.055 177.584 0.182 0.000 1.169 64 A CA 1.393 53.580 52.037 0.250 0.000 0.635 64 A CB -1.474 17.684 19.000 0.263 0.000 0.810 64 A HN 0.071 nan 8.150 nan 0.000 0.445 65 V N 0.233 120.219 119.914 0.120 0.000 2.379 65 V HA -0.223 3.896 4.120 -0.001 0.000 0.245 65 V C 2.395 178.494 176.094 0.008 0.000 1.044 65 V CA 1.803 64.144 62.300 0.069 0.000 1.036 65 V CB -0.637 31.221 31.823 0.059 0.000 0.664 65 V HN 0.572 nan 8.190 nan 0.000 0.453 66 I N 0.709 121.281 120.570 0.002 0.000 2.163 66 I HA -0.271 3.899 4.170 -0.001 0.000 0.243 66 I C 2.718 178.776 176.117 -0.100 0.000 1.085 66 I CA 1.684 62.955 61.300 -0.049 0.000 1.347 66 I CB -0.687 37.311 38.000 -0.004 0.000 1.044 66 I HN 0.298 nan 8.210 nan 0.000 0.408 67 A N 0.827 123.557 122.820 -0.149 0.000 1.902 67 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 67 A C 2.564 180.026 177.584 -0.203 0.000 1.181 67 A CA 1.954 53.734 52.037 -0.427 0.000 0.623 67 A CB -0.881 17.515 19.000 -1.007 0.000 0.818 67 A HN 0.452 nan 8.150 nan 0.000 0.443 68 A N -0.097 122.761 122.820 0.064 0.000 1.908 68 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 68 A C 2.124 179.715 177.584 0.012 0.000 1.181 68 A CA 1.605 53.752 52.037 0.182 0.000 0.627 68 A CB -0.609 18.490 19.000 0.166 0.000 0.818 68 A HN 0.519 nan 8.150 nan 0.000 0.445 69 I N -0.518 120.018 120.570 -0.058 0.000 2.252 69 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 69 I C 2.262 178.360 176.117 -0.030 0.000 1.102 69 I CA 1.185 62.430 61.300 -0.092 0.000 1.385 69 I CB -0.318 37.547 38.000 -0.225 0.000 1.064 69 I HN 0.295 nan 8.210 nan 0.000 0.414 70 I N 0.009 120.546 120.570 -0.056 0.000 2.208 70 I HA -0.337 3.833 4.170 -0.001 0.000 0.245 70 I C 2.782 178.896 176.117 -0.006 0.000 1.097 70 I CA 1.519 62.793 61.300 -0.044 0.000 1.363 70 I CB -0.321 37.606 38.000 -0.122 0.000 1.051 70 I HN 0.235 nan 8.210 nan 0.000 0.413 71 S N 0.620 116.325 115.700 0.009 0.000 2.355 71 S HA -0.226 4.244 4.470 -0.001 0.000 0.222 71 S C 2.231 176.846 174.600 0.025 0.000 1.031 71 S CA 1.493 59.721 58.200 0.048 0.000 0.993 71 S CB -0.147 63.140 63.200 0.145 0.000 0.859 71 S HN 0.265 nan 8.310 nan 0.000 0.453 72 R N 1.376 121.876 120.500 0.001 0.000 2.075 72 R HA 0.061 4.401 4.340 -0.001 0.000 0.232 72 R C 2.162 178.500 176.300 0.063 0.000 1.126 72 R CA 1.860 57.947 56.100 -0.021 0.000 0.963 72 R CB -0.711 29.492 30.300 -0.161 0.000 0.858 72 R HN 0.403 nan 8.270 nan 0.000 0.435 73 E N -0.364 119.897 120.200 0.102 0.000 2.072 73 E HA -0.043 4.306 4.350 -0.001 0.000 0.190 73 E C 1.018 177.674 176.600 0.094 0.000 0.982 73 E CA 1.691 58.184 56.400 0.154 0.000 0.803 73 E CB 0.111 29.935 29.700 0.207 0.000 0.755 73 E HN 0.506 nan 8.360 nan 0.000 0.453 74 S N -1.085 114.655 115.700 0.067 0.000 2.911 74 S HA 0.193 4.663 4.470 -0.001 0.000 0.261 74 S C 0.080 174.720 174.600 0.067 0.000 1.021 74 S CA -0.565 57.669 58.200 0.055 0.000 1.222 74 S CB 0.628 63.859 63.200 0.053 0.000 1.171 74 S HN -0.024 nan 8.310 nan 0.000 0.669 75 R N 1.415 121.948 120.500 0.056 0.000 3.336 75 R HA -0.165 4.175 4.340 -0.001 0.000 0.260 75 R C 0.740 177.088 176.300 0.080 0.000 1.032 75 R CA 0.739 56.872 56.100 0.056 0.000 0.693 75 R CB -3.174 27.158 30.300 0.052 0.000 1.134 75 R HN 1.715 nan 8.270 nan 0.000 0.433 76 A N -1.647 121.216 122.820 0.071 0.000 2.640 76 A HA -0.065 4.255 4.320 -0.001 0.000 0.300 76 A C 1.739 179.449 177.584 0.211 0.000 1.499 76 A CA 2.154 54.255 52.037 0.106 0.000 0.759 76 A CB -1.663 17.411 19.000 0.122 0.000 1.048 76 A HN 2.221 nan 8.150 nan 0.000 0.450 77 G N -1.230 107.703 108.800 0.223 0.000 2.225 77 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.254 77 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.254 77 G C 0.858 175.949 174.900 0.318 0.000 0.988 77 G CA 0.953 46.284 45.100 0.384 0.000 0.625 77 G HN 1.396 nan 8.290 nan 0.000 0.527 78 N N 0.492 119.325 118.700 0.222 0.000 2.137 78 N HA -0.080 4.660 4.740 -0.001 0.000 0.190 78 N C 2.329 178.018 175.510 0.299 0.000 1.017 78 N CA 2.789 55.973 53.050 0.225 0.000 0.859 78 N CB -0.120 38.436 38.487 0.115 0.000 1.002 78 N HN 1.175 nan 8.380 nan 0.000 0.428 79 V N -1.254 118.753 119.914 0.156 0.000 3.542 79 V HA 0.261 4.380 4.120 -0.001 0.000 0.296 79 V C 1.074 177.140 176.094 -0.045 0.000 1.364 79 V CA 0.363 62.700 62.300 0.061 0.000 1.118 79 V CB -0.642 31.197 31.823 0.027 0.000 0.972 79 V HN 0.387 nan 8.190 nan 0.000 0.430 80 I N -3.976 116.552 120.570 -0.069 0.000 4.442 80 I HA 0.387 4.556 4.170 -0.001 0.000 0.331 80 I C 1.743 177.527 176.117 -0.555 0.000 1.364 80 I CA -0.118 61.010 61.300 -0.287 0.000 1.207 80 I CB -0.005 37.811 38.000 -0.308 0.000 1.298 80 I HN 0.160 nan 8.210 nan 0.000 0.463 81 F N 2.896 122.585 119.950 -0.435 0.000 2.451 81 F HA 0.130 4.657 4.527 -0.001 0.000 0.299 81 F C 1.455 177.071 175.800 -0.305 0.000 1.101 81 F CA 0.765 58.458 58.000 -0.511 0.000 1.436 81 F CB -0.649 38.318 39.000 -0.056 0.000 1.074 81 F HN 0.243 nan 8.300 nan 0.000 0.553 82 N N 0.519 118.543 118.700 -1.127 0.000 2.299 82 N HA 0.060 4.800 4.740 -0.001 0.000 0.246 82 N C -0.187 175.063 175.510 -0.432 0.000 1.254 82 N CA 0.293 52.824 53.050 -0.865 0.000 0.879 82 N CB -0.848 36.918 38.487 -1.202 0.000 1.214 82 N HN 0.314 nan 8.380 nan 0.000 0.510 83 T N -0.949 113.411 114.554 -0.323 0.000 2.788 83 T HA 0.471 4.820 4.350 -0.001 0.000 0.280 83 T C 0.364 175.051 174.700 -0.022 0.000 0.984 83 T CA -0.316 61.710 62.100 -0.123 0.000 0.972 83 T CB 1.180 70.019 68.868 -0.048 0.000 1.039 83 T HN 0.270 nan 8.240 nan 0.000 0.530 84 T N -0.303 114.296 114.554 0.075 0.000 2.812 84 T HA 0.653 5.003 4.350 -0.001 0.000 0.282 84 T C -2.559 172.192 174.700 0.085 0.000 0.990 84 T CA -1.486 60.657 62.100 0.073 0.000 0.960 84 T CB 1.109 69.987 68.868 0.018 0.000 0.948 84 T HN 0.650 nan 8.240 nan 0.000 0.438 85 P HA 0.468 nan 4.420 nan 0.000 0.279 85 P C -2.872 174.566 177.300 0.230 0.000 1.282 85 P CA -1.969 61.224 63.100 0.155 0.000 0.788 85 P CB -0.688 31.124 31.700 0.185 0.000 1.139 86 P HA 0.124 nan 4.420 nan 0.000 0.266 86 P C 0.786 177.848 177.300 -0.397 0.000 1.195 86 P CA 1.524 64.466 63.100 -0.263 0.000 0.768 86 P CB -0.150 31.330 31.700 -0.368 0.000 0.838 87 G N 0.156 108.517 108.800 -0.731 0.000 2.168 87 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.197 87 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.197 87 G C -0.638 173.873 174.900 -0.649 0.000 0.997 87 G CA -0.827 43.736 45.100 -0.894 0.000 0.658 87 G HN 0.345 nan 8.290 nan 0.000 0.513 88 W N 0.225 121.421 121.300 -0.174 0.000 2.512 88 W HA 0.671 5.331 4.660 -0.000 0.000 0.335 88 W C 0.688 177.121 176.519 -0.142 0.000 1.088 88 W CA 0.486 57.812 57.345 -0.032 0.000 1.236 88 W CB 2.019 31.556 29.460 0.129 0.000 1.307 88 W HN 0.524 nan 8.180 nan 0.000 0.567 89 G N 0.520 109.415 108.800 0.159 0.000 2.749 89 G HA2 0.342 4.302 3.960 -0.001 0.000 0.300 89 G HA3 0.342 4.302 3.960 -0.001 0.000 0.300 89 G C -0.639 174.299 174.900 0.064 0.000 1.352 89 G CA -0.600 44.518 45.100 0.030 0.000 0.789 89 G HN 0.341 nan 8.290 nan 0.000 0.509 90 D N -0.243 120.170 120.400 0.023 0.000 2.701 90 D HA -0.214 4.425 4.640 -0.001 0.000 0.235 90 D C 0.707 177.039 176.300 0.053 0.000 1.155 90 D CA 1.386 55.414 54.000 0.048 0.000 0.649 90 D CB -1.679 39.175 40.800 0.090 0.000 1.050 90 D HN 1.109 nan 8.370 nan 0.000 0.425 91 N N -0.662 118.016 118.700 -0.037 0.000 2.845 91 N HA -0.290 4.450 4.740 -0.001 0.000 0.310 91 N C -0.812 174.761 175.510 0.105 0.000 1.148 91 N CA 0.523 53.538 53.050 -0.059 0.000 0.752 91 N CB -0.542 37.919 38.487 -0.043 0.000 1.017 91 N HN 0.365 nan 8.380 nan 0.000 0.583 92 Y N 2.092 122.392 120.300 0.000 0.000 2.793 92 Y HA 0.303 4.853 4.550 -0.001 0.000 0.374 92 Y C 0.384 176.385 175.900 0.167 0.000 1.135 92 Y CA -0.729 57.377 58.100 0.010 0.000 1.451 92 Y CB 0.284 38.593 38.460 -0.251 0.000 1.541 92 Y HN 0.640 nan 8.280 nan 0.000 0.546 93 N N -0.427 118.498 118.700 0.374 0.000 2.368 93 N HA 0.108 4.848 4.740 -0.001 0.000 0.178 93 N C 0.866 176.670 175.510 0.490 0.000 1.076 93 N CA 0.174 53.461 53.050 0.395 0.000 0.889 93 N CB 0.586 39.202 38.487 0.214 0.000 1.040 93 N HN 0.362 nan 8.380 nan 0.000 0.463 94 G N 0.207 109.252 108.800 0.409 0.000 2.322 94 G HA2 0.451 4.411 3.960 -0.001 0.000 0.309 94 G HA3 0.451 4.411 3.960 -0.001 0.000 0.309 94 G C -1.529 173.387 174.900 0.027 0.000 1.121 94 G CA -0.280 44.954 45.100 0.223 0.000 0.886 94 G HN 0.086 nan 8.290 nan 0.000 0.447 95 F N 2.989 122.724 119.950 -0.358 0.000 2.482 95 F HA 0.694 5.220 4.527 -0.001 0.000 0.331 95 F C 0.553 176.042 175.800 -0.519 0.000 1.115 95 F CA 0.413 57.902 58.000 -0.852 0.000 0.955 95 F CB 1.597 40.006 39.000 -0.984 0.000 1.136 95 F HN 1.160 nan 8.300 nan 0.000 0.452 96 G N 4.793 112.777 108.800 -1.360 0.000 2.710 96 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.668 96 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.668 96 G C 0.362 174.955 174.900 -0.512 0.000 1.320 96 G CA -0.436 43.866 45.100 -1.329 0.000 0.860 96 G HN 0.892 nan 8.290 nan 0.000 0.538 97 L N -0.402 120.633 121.223 -0.314 0.000 2.043 97 L HA -0.120 4.219 4.340 -0.001 0.000 0.212 97 L C 2.885 179.828 176.870 0.122 0.000 1.075 97 L CA 2.459 57.293 54.840 -0.010 0.000 0.752 97 L CB -0.288 41.704 42.059 -0.111 0.000 0.891 97 L HN 0.617 nan 8.230 nan 0.000 0.432 98 M N -1.382 118.464 119.600 0.410 0.000 2.431 98 M HA 0.074 4.554 4.480 -0.001 0.000 0.237 98 M C -0.194 176.310 176.300 0.340 0.000 1.130 98 M CA 0.050 55.534 55.300 0.306 0.000 1.002 98 M CB 0.644 33.351 32.600 0.178 0.000 1.524 98 M HN 0.106 nan 8.290 nan 0.000 0.482 99 Q N 0.453 120.376 119.800 0.205 0.000 2.459 99 Q HA -0.127 4.213 4.340 -0.001 0.000 0.322 99 Q C -0.735 175.370 176.000 0.176 0.000 1.427 99 Q CA 0.372 56.255 55.803 0.132 0.000 0.861 99 Q CB -2.098 26.721 28.738 0.134 0.000 1.137 99 Q HN 0.320 nan 8.270 nan 0.000 0.394 100 V N 1.464 121.521 119.914 0.238 0.000 2.540 100 V HA -0.044 4.076 4.120 -0.001 0.000 0.297 100 V C 1.001 177.232 176.094 0.228 0.000 1.024 100 V CA 0.416 62.829 62.300 0.188 0.000 1.105 100 V CB 0.857 32.828 31.823 0.247 0.000 0.938 100 V HN 0.266 nan 8.190 nan 0.000 0.482 101 D N 5.233 125.803 120.400 0.284 0.000 2.336 101 D HA 0.077 4.716 4.640 -0.001 0.000 0.249 101 D C 1.275 177.786 176.300 0.351 0.000 1.213 101 D CA -0.384 53.819 54.000 0.340 0.000 0.870 101 D CB 1.081 42.121 40.800 0.401 0.000 1.076 101 D HN 0.729 nan 8.370 nan 0.000 0.483 102 K N 3.534 124.108 120.400 0.290 0.000 2.211 102 K HA -0.188 4.131 4.320 -0.001 0.000 0.204 102 K C 1.312 177.947 176.600 0.059 0.000 1.047 102 K CA 0.847 57.265 56.287 0.219 0.000 0.935 102 K CB 0.078 32.757 32.500 0.299 0.000 0.728 102 K HN 0.198 nan 8.250 nan 0.000 0.452 103 R N -0.229 120.232 120.500 -0.065 0.000 2.152 103 R HA -0.082 4.257 4.340 -0.001 0.000 0.232 103 R C 1.196 177.176 176.300 -0.534 0.000 1.117 103 R CA 1.593 57.470 56.100 -0.372 0.000 0.981 103 R CB -0.256 29.675 30.300 -0.615 0.000 0.870 103 R HN 0.402 nan 8.270 nan 0.000 0.451 104 Y N -1.659 118.564 120.300 -0.127 0.000 2.498 104 Y HA 0.253 4.802 4.550 -0.001 0.000 0.259 104 Y C 0.371 175.861 175.900 -0.683 0.000 1.086 104 Y CA -0.095 57.755 58.100 -0.416 0.000 1.287 104 Y CB 0.545 38.689 38.460 -0.526 0.000 1.146 104 Y HN -0.023 nan 8.280 nan 0.000 0.523 105 H N 0.156 119.311 119.070 0.142 0.000 2.771 105 H HA 0.199 4.755 4.556 -0.001 0.000 0.361 105 H C -0.935 174.435 175.328 0.071 0.000 1.108 105 H CA -1.102 55.000 56.048 0.089 0.000 1.201 105 H CB 1.947 31.764 29.762 0.091 0.000 1.681 105 H HN 0.129 nan 8.280 nan 0.000 0.534 106 E N 4.687 124.975 120.200 0.147 0.000 2.299 106 E HA 0.108 4.457 4.350 -0.001 0.000 0.272 106 E C -2.269 174.388 176.600 0.095 0.000 1.043 106 E CA -1.631 54.823 56.400 0.091 0.000 0.895 106 E CB 0.682 30.412 29.700 0.050 0.000 1.011 106 E HN 0.253 nan 8.360 nan 0.000 0.432 107 P HA 0.153 nan 4.420 nan 0.000 0.282 107 P C -0.992 176.284 177.300 -0.039 0.000 1.274 107 P CA -0.045 63.069 63.100 0.023 0.000 0.770 107 P CB 0.701 32.274 31.700 -0.211 0.000 0.867 108 R N 1.967 122.529 120.500 0.104 0.000 2.536 108 R HA 0.665 5.005 4.340 -0.001 0.000 0.279 108 R C 0.563 176.984 176.300 0.202 0.000 1.001 108 R CA -0.103 56.057 56.100 0.100 0.000 1.027 108 R CB 1.176 31.528 30.300 0.087 0.000 1.096 108 R HN 0.783 nan 8.270 nan 0.000 0.502 109 G N 0.462 109.350 108.800 0.147 0.000 2.781 109 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.683 109 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.683 109 G C -0.465 174.603 174.900 0.279 0.000 1.390 109 G CA -0.517 44.683 45.100 0.167 0.000 0.850 109 G HN 0.801 nan 8.290 nan 0.000 0.557 110 A N 0.757 123.687 122.820 0.185 0.000 2.448 110 A HA 0.457 4.777 4.320 -0.001 0.000 0.239 110 A C 1.509 179.160 177.584 0.111 0.000 1.080 110 A CA 1.005 53.166 52.037 0.207 0.000 0.779 110 A CB -0.048 18.981 19.000 0.048 0.000 1.026 110 A HN 2.013 nan 8.150 nan 0.000 0.499 111 W N 1.576 122.842 121.300 -0.057 0.000 2.421 111 W HA -0.120 4.540 4.660 -0.000 0.000 0.270 111 W C 0.113 176.320 176.519 -0.520 0.000 1.233 111 W CA 1.103 57.998 57.345 -0.751 0.000 1.226 111 W CB -0.604 28.385 29.460 -0.785 0.000 1.121 111 W HN 0.788 nan 8.180 nan 0.000 0.579 112 N N 1.193 119.299 118.700 -0.991 0.000 2.416 112 N HA 0.052 4.792 4.740 -0.001 0.000 0.267 112 N C -0.485 174.861 175.510 -0.273 0.000 1.294 112 N CA 0.113 52.624 53.050 -0.898 0.000 0.891 112 N CB -0.356 37.215 38.487 -1.525 0.000 1.238 112 N HN 0.040 nan 8.380 nan 0.000 0.508 113 S N -1.391 114.205 115.700 -0.174 0.000 2.651 113 S HA 0.321 4.790 4.470 -0.001 0.000 0.291 113 S C 0.908 175.280 174.600 -0.380 0.000 1.141 113 S CA -0.657 57.426 58.200 -0.194 0.000 1.027 113 S CB 2.455 65.580 63.200 -0.124 0.000 1.043 113 S HN 0.195 nan 8.310 nan 0.000 0.530 114 E N 0.690 120.291 120.200 -0.998 0.000 2.085 114 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 114 E C 1.818 178.230 176.600 -0.314 0.000 0.994 114 E CA 1.581 57.486 56.400 -0.826 0.000 0.801 114 E CB -0.182 28.911 29.700 -1.013 0.000 0.743 114 E HN 0.880 nan 8.360 nan 0.000 0.453 115 E N -0.585 119.477 120.200 -0.230 0.000 2.058 115 E HA -0.317 4.032 4.350 -0.001 0.000 0.194 115 E C 2.041 178.628 176.600 -0.022 0.000 0.997 115 E CA 1.661 58.012 56.400 -0.082 0.000 0.801 115 E CB -0.222 29.458 29.700 -0.033 0.000 0.746 115 E HN 0.385 nan 8.360 nan 0.000 0.450 116 H N 0.556 119.593 119.070 -0.055 0.000 2.290 116 H HA -0.124 4.432 4.556 -0.000 0.000 0.298 116 H C 2.000 177.310 175.328 -0.030 0.000 1.087 116 H CA 2.428 58.471 56.048 -0.007 0.000 1.291 116 H CB -0.437 29.306 29.762 -0.031 0.000 1.369 116 H HN 0.216 nan 8.280 nan 0.000 0.492 117 I N 0.345 120.679 120.570 -0.394 0.000 2.248 117 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 117 I C 2.263 178.266 176.117 -0.190 0.000 1.107 117 I CA 1.668 62.771 61.300 -0.329 0.000 1.373 117 I CB -0.407 37.530 38.000 -0.105 0.000 1.055 117 I HN 0.408 nan 8.210 nan 0.000 0.418 118 D N 0.701 121.041 120.400 -0.100 0.000 2.084 118 D HA -0.252 4.387 4.640 -0.001 0.000 0.194 118 D C 2.154 178.442 176.300 -0.019 0.000 0.990 118 D CA 1.553 55.574 54.000 0.036 0.000 0.826 118 D CB -0.126 40.700 40.800 0.043 0.000 0.971 118 D HN 0.341 nan 8.370 nan 0.000 0.453 119 Q N -0.305 119.452 119.800 -0.073 0.000 2.045 119 Q HA -0.197 4.143 4.340 -0.001 0.000 0.206 119 Q C 2.070 177.979 176.000 -0.152 0.000 0.991 119 Q CA 2.122 57.876 55.803 -0.082 0.000 0.851 119 Q CB -0.295 28.423 28.738 -0.033 0.000 0.911 119 Q HN 0.307 nan 8.270 nan 0.000 0.418 120 A N -0.357 122.340 122.820 -0.205 0.000 1.930 120 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 120 A C 2.196 179.754 177.584 -0.042 0.000 1.175 120 A CA 1.812 53.790 52.037 -0.098 0.000 0.627 120 A CB -0.823 18.102 19.000 -0.124 0.000 0.815 120 A HN 0.505 nan 8.150 nan 0.000 0.443 121 T N -0.246 114.202 114.554 -0.175 0.000 2.821 121 T HA -0.017 4.333 4.350 -0.001 0.000 0.267 121 T C 1.949 176.368 174.700 -0.467 0.000 1.046 121 T CA 1.279 63.223 62.100 -0.259 0.000 1.139 121 T CB -0.518 68.216 68.868 -0.222 0.000 0.871 121 T HN 0.572 nan 8.240 nan 0.000 0.454 122 G N 1.416 109.874 108.800 -0.570 0.000 2.422 122 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.218 122 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.218 122 G C 1.503 176.262 174.900 -0.235 0.000 1.146 122 G CA 0.464 45.292 45.100 -0.453 0.000 0.769 122 G HN 0.495 nan 8.290 nan 0.000 0.547 123 I N 0.081 120.538 120.570 -0.187 0.000 2.208 123 I HA -0.166 4.004 4.170 -0.001 0.000 0.245 123 I C 2.572 178.668 176.117 -0.034 0.000 1.097 123 I CA 0.723 61.912 61.300 -0.185 0.000 1.363 123 I CB -0.233 37.597 38.000 -0.283 0.000 1.051 123 I HN 0.191 nan 8.210 nan 0.000 0.413 124 L N 0.413 121.720 121.223 0.139 0.000 2.046 124 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 124 L C 2.402 179.283 176.870 0.019 0.000 1.077 124 L CA 1.718 56.693 54.840 0.225 0.000 0.747 124 L CB -0.406 41.684 42.059 0.052 0.000 0.896 124 L HN -0.029 nan 8.230 nan 0.000 0.432 125 V N 0.260 120.091 119.914 -0.138 0.000 2.343 125 V HA -0.302 3.818 4.120 -0.001 0.000 0.247 125 V C 2.440 178.440 176.094 -0.157 0.000 1.051 125 V CA 1.947 64.111 62.300 -0.227 0.000 1.036 125 V CB -1.034 30.683 31.823 -0.177 0.000 0.654 125 V HN 0.606 nan 8.190 nan 0.000 0.451 126 N N 0.046 118.648 118.700 -0.163 0.000 2.166 126 N HA -0.164 4.576 4.740 -0.001 0.000 0.186 126 N C 1.495 176.894 175.510 -0.185 0.000 1.019 126 N CA 1.569 54.498 53.050 -0.202 0.000 0.856 126 N CB -0.279 38.026 38.487 -0.302 0.000 0.993 126 N HN 0.388 nan 8.380 nan 0.000 0.426 127 F N 0.597 120.538 119.950 -0.016 0.000 2.293 127 F HA 0.084 4.611 4.527 -0.000 0.000 0.300 127 F C 2.013 177.815 175.800 0.002 0.000 1.086 127 F CA 0.460 58.464 58.000 0.007 0.000 1.375 127 F CB -0.347 38.680 39.000 0.045 0.000 1.045 127 F HN 0.095 nan 8.300 nan 0.000 0.516 128 I N -0.486 120.154 120.570 0.117 0.000 2.202 128 I HA -0.315 3.854 4.170 -0.001 0.000 0.242 128 I C 2.287 178.436 176.117 0.054 0.000 1.091 128 I CA 1.308 62.626 61.300 0.030 0.000 1.368 128 I CB -0.580 37.281 38.000 -0.232 0.000 1.058 128 I HN 0.163 nan 8.210 nan 0.000 0.410 129 Q N 0.518 120.329 119.800 0.018 0.000 2.096 129 Q HA -0.190 4.150 4.340 -0.001 0.000 0.204 129 Q C 2.375 178.403 176.000 0.047 0.000 0.982 129 Q CA 1.400 57.230 55.803 0.046 0.000 0.850 129 Q CB -0.127 28.627 28.738 0.027 0.000 0.901 129 Q HN 0.526 nan 8.270 nan 0.000 0.422 130 L N 0.088 121.346 121.223 0.059 0.000 2.056 130 L HA -0.172 4.168 4.340 -0.001 0.000 0.207 130 L C 2.220 179.119 176.870 0.048 0.000 1.078 130 L CA 0.594 55.469 54.840 0.059 0.000 0.749 130 L CB -0.306 41.831 42.059 0.128 0.000 0.901 130 L HN 0.295 nan 8.230 nan 0.000 0.433 131 I N -0.313 120.324 120.570 0.112 0.000 2.315 131 I HA -0.237 3.932 4.170 -0.001 0.000 0.248 131 I C 2.517 178.680 176.117 0.076 0.000 1.117 131 I CA 1.342 62.710 61.300 0.113 0.000 1.404 131 I CB -1.063 37.071 38.000 0.224 0.000 1.071 131 I HN 0.408 nan 8.210 nan 0.000 0.419 132 Q N 0.414 120.271 119.800 0.095 0.000 2.135 132 Q HA -0.196 4.144 4.340 -0.001 0.000 0.204 132 Q C 2.077 178.084 176.000 0.012 0.000 0.981 132 Q CA 1.155 57.008 55.803 0.083 0.000 0.856 132 Q CB -0.016 28.788 28.738 0.110 0.000 0.902 132 Q HN 0.349 nan 8.270 nan 0.000 0.425 133 K N 0.782 121.169 120.400 -0.021 0.000 2.167 133 K HA -0.072 4.248 4.320 -0.001 0.000 0.203 133 K C 1.791 178.293 176.600 -0.164 0.000 1.052 133 K CA 0.859 57.107 56.287 -0.065 0.000 0.956 133 K CB -0.026 32.444 32.500 -0.050 0.000 0.735 133 K HN 0.098 nan 8.250 nan 0.000 0.451 134 K N -0.540 119.703 120.400 -0.262 0.000 2.076 134 K HA -0.013 4.306 4.320 -0.001 0.000 0.204 134 K C -0.156 175.923 176.600 -0.868 0.000 1.051 134 K CA 0.872 56.813 56.287 -0.577 0.000 0.949 134 K CB 0.237 32.298 32.500 -0.731 0.000 0.726 134 K HN -0.088 nan 8.250 nan 0.000 0.443 135 F N 1.038 120.759 119.950 -0.382 0.000 2.531 135 F HA 0.307 4.833 4.527 -0.001 0.000 0.333 135 F C -2.029 173.610 175.800 -0.270 0.000 1.292 135 F CA -2.319 55.339 58.000 -0.571 0.000 1.184 135 F CB 1.742 39.829 39.000 -1.522 0.000 1.426 135 F HN 0.007 nan 8.300 nan 0.000 0.559 136 P HA -0.051 nan 4.420 nan 0.000 0.226 136 P C 1.052 178.411 177.300 0.099 0.000 1.153 136 P CA 0.967 64.093 63.100 0.043 0.000 0.777 136 P CB 0.512 32.218 31.700 0.011 0.000 0.794 137 S N -2.119 113.656 115.700 0.124 0.000 2.535 137 S HA 0.081 4.551 4.470 -0.001 0.000 0.214 137 S C 0.385 175.150 174.600 0.276 0.000 0.980 137 S CA -0.449 57.850 58.200 0.164 0.000 0.907 137 S CB -0.315 62.964 63.200 0.132 0.000 0.790 137 S HN 0.113 nan 8.310 nan 0.000 0.510 138 W N 3.731 125.077 121.300 0.077 0.000 2.187 138 W HA 0.216 4.876 4.660 -0.001 0.000 0.348 138 W C 1.231 177.742 176.519 -0.013 0.000 1.282 138 W CA -1.285 56.055 57.345 -0.009 0.000 1.271 138 W CB -0.168 29.284 29.460 -0.014 0.000 1.170 138 W HN 0.137 nan 8.180 nan 0.000 0.583 139 S N 0.106 115.883 115.700 0.128 0.000 2.580 139 S HA 0.019 4.488 4.470 -0.001 0.000 0.266 139 S C 1.306 175.971 174.600 0.108 0.000 1.354 139 S CA 0.309 58.542 58.200 0.056 0.000 1.008 139 S CB 0.871 64.032 63.200 -0.065 0.000 0.898 139 S HN 0.532 nan 8.310 nan 0.000 0.555 140 T N -0.992 113.619 114.554 0.095 0.000 2.995 140 T HA -0.008 4.342 4.350 -0.001 0.000 0.269 140 T C 1.238 176.013 174.700 0.125 0.000 1.091 140 T CA 1.192 63.371 62.100 0.131 0.000 1.128 140 T CB -0.501 68.436 68.868 0.116 0.000 0.891 140 T HN 0.671 nan 8.240 nan 0.000 0.492 141 E N 1.526 121.764 120.200 0.064 0.000 2.072 141 E HA -0.017 4.332 4.350 -0.001 0.000 0.190 141 E C 2.555 179.178 176.600 0.039 0.000 0.982 141 E CA 0.977 57.407 56.400 0.048 0.000 0.803 141 E CB -0.315 29.390 29.700 0.007 0.000 0.755 141 E HN 0.635 nan 8.360 nan 0.000 0.453 142 Q N 0.303 120.048 119.800 -0.092 0.000 2.096 142 Q HA -0.233 4.107 4.340 -0.001 0.000 0.204 142 Q C 2.251 178.396 176.000 0.241 0.000 0.982 142 Q CA 1.541 57.231 55.803 -0.188 0.000 0.850 142 Q CB -0.184 28.093 28.738 -0.767 0.000 0.901 142 Q HN 0.366 nan 8.270 nan 0.000 0.422 143 Q N 0.164 120.181 119.800 0.361 0.000 2.096 143 Q HA -0.197 4.143 4.340 -0.001 0.000 0.204 143 Q C 2.133 178.322 176.000 0.315 0.000 0.982 143 Q CA 1.204 57.273 55.803 0.443 0.000 0.850 143 Q CB -0.204 28.730 28.738 0.325 0.000 0.901 143 Q HN 0.261 nan 8.270 nan 0.000 0.422 144 L N 1.122 122.482 121.223 0.228 0.000 2.056 144 L HA -0.156 4.184 4.340 -0.001 0.000 0.207 144 L C 2.105 179.081 176.870 0.178 0.000 1.078 144 L CA 1.883 56.829 54.840 0.177 0.000 0.749 144 L CB -0.425 41.724 42.059 0.151 0.000 0.901 144 L HN 0.013 nan 8.230 nan 0.000 0.433 145 K N -0.806 119.709 120.400 0.192 0.000 2.057 145 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 145 K C 2.003 178.724 176.600 0.202 0.000 1.049 145 K CA 1.265 57.658 56.287 0.177 0.000 0.931 145 K CB -0.613 31.997 32.500 0.184 0.000 0.714 145 K HN 0.510 nan 8.250 nan 0.000 0.440 146 G N 0.481 109.463 108.800 0.304 0.000 2.442 146 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.219 146 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.219 146 G C 1.527 176.559 174.900 0.220 0.000 1.141 146 G CA 1.068 46.377 45.100 0.348 0.000 0.763 146 G HN 0.444 nan 8.290 nan 0.000 0.554 147 A N 0.690 123.639 122.820 0.215 0.000 1.898 147 A HA 0.075 4.395 4.320 -0.001 0.000 0.216 147 A C 2.406 180.075 177.584 0.142 0.000 1.181 147 A CA 1.262 53.406 52.037 0.180 0.000 0.620 147 A CB -0.325 18.784 19.000 0.181 0.000 0.819 147 A HN 0.379 nan 8.150 nan 0.000 0.442 148 I N -0.273 120.393 120.570 0.160 0.000 2.226 148 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 148 I C 2.981 179.246 176.117 0.246 0.000 1.100 148 I CA 0.967 62.390 61.300 0.204 0.000 1.374 148 I CB -0.374 37.726 38.000 0.168 0.000 1.057 148 I HN 0.365 nan 8.210 nan 0.000 0.413 149 A N 0.923 123.844 122.820 0.169 0.000 1.883 149 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 149 A C 2.554 180.059 177.584 -0.132 0.000 1.186 149 A CA 1.998 54.090 52.037 0.090 0.000 0.624 149 A CB -0.899 18.151 19.000 0.084 0.000 0.822 149 A HN 0.437 nan 8.150 nan 0.000 0.444 150 A N -1.788 120.900 122.820 -0.221 0.000 1.978 150 A HA -0.156 4.164 4.320 -0.001 0.000 0.220 150 A C 2.082 179.061 177.584 -1.009 0.000 1.170 150 A CA 1.639 53.292 52.037 -0.640 0.000 0.636 150 A CB -0.817 17.730 19.000 -0.754 0.000 0.810 150 A HN 0.758 nan 8.150 nan 0.000 0.448 151 Y N 0.877 120.775 120.300 -0.669 0.000 2.256 151 Y HA -0.228 4.322 4.550 -0.001 0.000 0.288 151 Y C 2.317 177.967 175.900 -0.417 0.000 1.155 151 Y CA 2.115 60.005 58.100 -0.350 0.000 1.203 151 Y CB -0.077 38.379 38.460 -0.007 0.000 0.980 151 Y HN 0.504 nan 8.280 nan 0.000 0.530 152 N N -1.812 116.579 118.700 -0.514 0.000 2.336 152 N HA -0.119 4.621 4.740 -0.001 0.000 0.177 152 N C 1.434 176.703 175.510 -0.403 0.000 1.018 152 N CA 1.573 54.237 53.050 -0.644 0.000 0.878 152 N CB 0.111 37.896 38.487 -1.169 0.000 0.997 152 N HN 0.298 nan 8.380 nan 0.000 0.433 153 T N -0.798 113.537 114.554 -0.366 0.000 3.003 153 T HA 0.353 4.702 4.350 -0.001 0.000 0.261 153 T C -0.027 174.520 174.700 -0.255 0.000 1.003 153 T CA 0.557 62.511 62.100 -0.244 0.000 0.917 153 T CB -0.074 68.700 68.868 -0.156 0.000 1.084 153 T HN 0.506 nan 8.240 nan 0.000 0.522 154 G N 1.915 110.473 108.800 -0.403 0.000 2.712 154 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.686 154 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.686 154 G C 0.136 174.870 174.900 -0.276 0.000 1.181 154 G CA -0.039 44.854 45.100 -0.346 0.000 0.762 154 G HN 0.318 nan 8.290 nan 0.000 0.641 155 D N 0.444 120.742 120.400 -0.170 0.000 2.264 155 D HA -0.071 4.569 4.640 -0.001 0.000 0.208 155 D C 2.076 178.379 176.300 0.005 0.000 0.966 155 D CA 1.600 55.583 54.000 -0.028 0.000 0.864 155 D CB -0.471 40.412 40.800 0.139 0.000 0.933 155 D HN 0.980 nan 8.370 nan 0.000 0.499 156 G N 0.724 109.520 108.800 -0.007 0.000 2.443 156 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.219 156 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.219 156 G C 1.672 176.579 174.900 0.011 0.000 1.131 156 G CA -0.117 44.984 45.100 0.001 0.000 0.775 156 G HN 0.245 nan 8.290 nan 0.000 0.547 157 R N -0.235 120.261 120.500 -0.007 0.000 2.480 157 R HA 0.246 4.586 4.340 -0.001 0.000 0.277 157 R C -0.629 175.695 176.300 0.041 0.000 1.008 157 R CA -0.189 55.916 56.100 0.009 0.000 1.090 157 R CB 0.818 31.107 30.300 -0.018 0.000 1.234 157 R HN 0.149 nan 8.270 nan 0.000 0.549 158 V N 1.404 121.370 119.914 0.087 0.000 2.293 158 V HA 0.134 4.253 4.120 -0.001 0.000 0.275 158 V C 0.444 176.712 176.094 0.290 0.000 1.021 158 V CA -0.204 62.201 62.300 0.175 0.000 0.815 158 V CB 1.300 33.250 31.823 0.212 0.000 1.025 158 V HN 0.268 nan 8.190 nan 0.000 0.448 159 E N 2.379 122.730 120.200 0.252 0.000 2.290 159 E HA 0.139 4.488 4.350 -0.001 0.000 0.197 159 E C 0.746 177.560 176.600 0.357 0.000 0.948 159 E CA 0.505 57.086 56.400 0.301 0.000 0.895 159 E CB 0.827 30.631 29.700 0.173 0.000 0.865 159 E HN 0.730 nan 8.360 nan 0.000 0.486 160 S N -1.467 114.385 115.700 0.254 0.000 2.638 160 S HA 0.198 4.667 4.470 -0.001 0.000 0.274 160 S C -0.072 174.600 174.600 0.121 0.000 1.157 160 S CA -0.858 57.486 58.200 0.240 0.000 0.826 160 S CB 0.925 64.211 63.200 0.144 0.000 1.139 160 S HN 0.162 nan 8.310 nan 0.000 0.474 161 Y N 1.066 121.207 120.300 -0.266 0.000 2.243 161 Y HA 0.149 4.699 4.550 -0.000 0.000 0.293 161 Y C 2.153 177.857 175.900 -0.327 0.000 1.124 161 Y CA 1.893 59.570 58.100 -0.706 0.000 1.159 161 Y CB -0.220 37.454 38.460 -1.310 0.000 1.008 161 Y HN 0.778 nan 8.280 nan 0.000 0.527 162 E N -0.174 119.828 120.200 -0.329 0.000 2.153 162 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 162 E C 1.716 178.168 176.600 -0.246 0.000 0.988 162 E CA 1.441 57.666 56.400 -0.293 0.000 0.811 162 E CB -0.341 29.296 29.700 -0.105 0.000 0.746 162 E HN 0.531 nan 8.360 nan 0.000 0.466 163 S N 0.129 115.732 115.700 -0.161 0.000 2.574 163 S HA 0.129 4.599 4.470 -0.001 0.000 0.242 163 S C 1.545 176.094 174.600 -0.084 0.000 0.982 163 S CA -0.140 58.005 58.200 -0.092 0.000 0.977 163 S CB 0.506 63.691 63.200 -0.025 0.000 0.814 163 S HN 0.031 nan 8.310 nan 0.000 0.464 164 V N 1.796 121.608 119.914 -0.170 0.000 2.380 164 V HA -0.187 3.933 4.120 -0.001 0.000 0.251 164 V C 1.303 177.376 176.094 -0.036 0.000 1.063 164 V CA 2.376 64.619 62.300 -0.095 0.000 1.055 164 V CB -0.394 31.303 31.823 -0.210 0.000 0.657 164 V HN 0.495 nan 8.190 nan 0.000 0.455 165 D N -0.905 119.462 120.400 -0.056 0.000 2.349 165 D HA 0.088 4.727 4.640 -0.001 0.000 0.214 165 D C 2.169 178.468 176.300 -0.002 0.000 1.063 165 D CA 0.944 54.941 54.000 -0.006 0.000 0.847 165 D CB 0.323 41.120 40.800 -0.004 0.000 0.933 165 D HN 0.683 nan 8.370 nan 0.000 0.513 166 S N 0.139 115.830 115.700 -0.014 0.000 2.399 166 S HA -0.105 4.365 4.470 -0.001 0.000 0.231 166 S C 1.663 176.264 174.600 0.001 0.000 1.022 166 S CA 0.615 58.811 58.200 -0.008 0.000 0.983 166 S CB 0.063 63.258 63.200 -0.009 0.000 0.803 166 S HN 0.068 nan 8.310 nan 0.000 0.480 167 R N 2.200 122.702 120.500 0.002 0.000 2.427 167 R HA 0.242 4.581 4.340 -0.001 0.000 0.262 167 R C 0.683 176.975 176.300 -0.012 0.000 0.943 167 R CA 0.368 56.466 56.100 -0.003 0.000 1.081 167 R CB -0.703 29.595 30.300 -0.003 0.000 1.166 167 R HN 0.718 nan 8.270 nan 0.000 0.534 168 T N -1.662 112.892 114.554 0.001 0.000 2.902 168 T HA 0.255 4.605 4.350 -0.001 0.000 0.280 168 T C 0.381 175.102 174.700 0.036 0.000 0.992 168 T CA -0.404 61.700 62.100 0.006 0.000 1.015 168 T CB 1.485 70.397 68.868 0.073 0.000 1.044 168 T HN -0.067 nan 8.240 nan 0.000 0.520 169 T N 1.881 116.463 114.554 0.045 0.000 2.866 169 T HA 0.391 4.741 4.350 -0.001 0.000 0.293 169 T C 1.620 176.378 174.700 0.096 0.000 1.005 169 T CA 0.948 63.090 62.100 0.071 0.000 1.162 169 T CB -0.299 68.627 68.868 0.097 0.000 0.968 169 T HN 1.496 nan 8.240 nan 0.000 0.530 170 G N 3.290 112.124 108.800 0.057 0.000 2.189 170 G HA2 -0.392 3.567 3.960 -0.001 0.000 0.267 170 G HA3 -0.392 3.567 3.960 -0.001 0.000 0.267 170 G C 0.504 175.424 174.900 0.033 0.000 0.975 170 G CA 0.414 45.540 45.100 0.043 0.000 0.644 170 G HN 0.851 nan 8.290 nan 0.000 0.537 171 K N -0.766 119.657 120.400 0.038 0.000 3.016 171 K HA -0.271 4.049 4.320 -0.001 0.000 0.262 171 K C 0.562 177.176 176.600 0.023 0.000 1.043 171 K CA 1.600 57.902 56.287 0.025 0.000 0.761 171 K CB -1.038 31.466 32.500 0.007 0.000 1.230 171 K HN 0.923 nan 8.250 nan 0.000 0.485 172 D N -2.390 118.039 120.400 0.050 0.000 2.615 172 D HA -0.023 4.617 4.640 -0.001 0.000 0.274 172 D C 0.596 176.925 176.300 0.048 0.000 1.512 172 D CA -0.454 53.562 54.000 0.026 0.000 0.803 172 D CB -0.592 40.209 40.800 0.001 0.000 1.182 172 D HN 0.231 nan 8.370 nan 0.000 0.473 173 Y N 2.461 122.757 120.300 -0.008 0.000 2.089 173 Y HA -0.233 4.317 4.550 -0.001 0.000 0.282 173 Y C 2.532 178.437 175.900 0.008 0.000 1.139 173 Y CA 3.010 61.114 58.100 0.007 0.000 1.123 173 Y CB -0.111 38.359 38.460 0.018 0.000 0.980 173 Y HN 0.094 nan 8.280 nan 0.000 0.493 174 S N -0.255 115.554 115.700 0.181 0.000 2.368 174 S HA -0.221 4.248 4.470 -0.001 0.000 0.224 174 S C 1.708 176.297 174.600 -0.018 0.000 1.029 174 S CA 1.519 59.770 58.200 0.085 0.000 0.988 174 S CB -1.054 62.227 63.200 0.136 0.000 0.838 174 S HN 0.645 nan 8.310 nan 0.000 0.462 175 N N 2.120 120.806 118.700 -0.023 0.000 2.036 175 N HA -0.150 4.589 4.740 -0.001 0.000 0.195 175 N C 1.618 177.098 175.510 -0.050 0.000 1.037 175 N CA 1.743 54.771 53.050 -0.037 0.000 0.855 175 N CB -0.392 38.069 38.487 -0.043 0.000 1.033 175 N HN 0.485 nan 8.380 nan 0.000 0.423 176 D N 0.119 120.468 120.400 -0.084 0.000 2.084 176 D HA -0.076 4.564 4.640 -0.001 0.000 0.194 176 D C 1.883 178.109 176.300 -0.123 0.000 0.990 176 D CA 0.654 54.592 54.000 -0.102 0.000 0.826 176 D CB -0.261 40.457 40.800 -0.137 0.000 0.971 176 D HN -0.004 nan 8.370 nan 0.000 0.453 177 V N 0.139 119.918 119.914 -0.225 0.000 2.332 177 V HA -0.220 3.899 4.120 -0.001 0.000 0.248 177 V C 2.742 178.802 176.094 -0.057 0.000 1.055 177 V CA 1.283 63.461 62.300 -0.204 0.000 1.038 177 V CB -0.379 31.221 31.823 -0.372 0.000 0.651 177 V HN 0.116 nan 8.190 nan 0.000 0.450 178 V N 0.235 120.131 119.914 -0.029 0.000 2.332 178 V HA -0.291 3.829 4.120 -0.001 0.000 0.248 178 V C 2.666 178.798 176.094 0.062 0.000 1.055 178 V CA 2.167 64.486 62.300 0.031 0.000 1.038 178 V CB -1.113 30.732 31.823 0.038 0.000 0.651 178 V HN 0.579 nan 8.190 nan 0.000 0.450 179 A N -0.047 122.807 122.820 0.057 0.000 1.898 179 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 179 A C 2.368 180.051 177.584 0.165 0.000 1.181 179 A CA 1.615 53.731 52.037 0.132 0.000 0.620 179 A CB -0.461 18.594 19.000 0.092 0.000 0.819 179 A HN 0.516 nan 8.150 nan 0.000 0.442 180 R N -0.352 120.188 120.500 0.067 0.000 2.081 180 R HA -0.102 4.238 4.340 -0.001 0.000 0.235 180 R C 2.462 178.804 176.300 0.070 0.000 1.131 180 R CA 1.237 57.335 56.100 -0.004 0.000 0.960 180 R CB -0.556 29.721 30.300 -0.039 0.000 0.856 180 R HN 0.501 nan 8.270 nan 0.000 0.436 181 A N 1.470 124.379 122.820 0.148 0.000 1.908 181 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 181 A C 2.101 179.794 177.584 0.181 0.000 1.181 181 A CA 1.357 53.529 52.037 0.224 0.000 0.627 181 A CB -0.426 18.664 19.000 0.149 0.000 0.818 181 A HN 0.356 nan 8.150 nan 0.000 0.445 182 Q N -2.224 117.649 119.800 0.122 0.000 2.124 182 Q HA -0.238 4.101 4.340 -0.001 0.000 0.202 182 Q C 1.914 177.904 176.000 -0.016 0.000 0.977 182 Q CA 1.682 57.531 55.803 0.076 0.000 0.850 182 Q CB -0.258 28.547 28.738 0.111 0.000 0.901 182 Q HN 0.884 nan 8.270 nan 0.000 0.429 183 W N -0.125 121.018 121.300 -0.262 0.000 2.381 183 W HA -0.211 4.449 4.660 -0.000 0.000 0.301 183 W C 1.455 177.843 176.519 -0.218 0.000 1.205 183 W CA 1.304 58.379 57.345 -0.450 0.000 1.285 183 W CB -0.133 28.939 29.460 -0.648 0.000 1.133 183 W HN 0.121 nan 8.180 nan 0.000 0.521 184 Y N 0.592 121.024 120.300 0.220 0.000 2.314 184 Y HA -0.138 4.411 4.550 -0.001 0.000 0.293 184 Y C 2.393 178.299 175.900 0.012 0.000 1.129 184 Y CA 1.680 59.901 58.100 0.203 0.000 1.201 184 Y CB -1.158 37.507 38.460 0.342 0.000 0.999 184 Y HN -0.184 nan 8.280 nan 0.000 0.541 185 K N 1.144 121.628 120.400 0.140 0.000 2.002 185 K HA -0.192 4.128 4.320 -0.001 0.000 0.209 185 K C 2.096 178.649 176.600 -0.077 0.000 1.048 185 K CA 1.701 58.013 56.287 0.042 0.000 0.930 185 K CB -0.339 32.186 32.500 0.042 0.000 0.714 185 K HN 0.059 nan 8.250 nan 0.000 0.438 186 K N 0.706 121.003 120.400 -0.172 0.000 2.026 186 K HA -0.008 4.311 4.320 -0.001 0.000 0.208 186 K C 1.574 177.975 176.600 -0.331 0.000 1.048 186 K CA 1.872 58.011 56.287 -0.246 0.000 0.929 186 K CB -0.200 32.125 32.500 -0.292 0.000 0.713 186 K HN 0.265 nan 8.250 nan 0.000 0.439 187 N N -0.509 117.863 118.700 -0.547 0.000 2.388 187 N HA 0.109 4.849 4.740 -0.001 0.000 0.176 187 N C 0.211 175.528 175.510 -0.322 0.000 1.062 187 N CA 0.840 53.533 53.050 -0.595 0.000 0.895 187 N CB 0.653 38.356 38.487 -1.307 0.000 1.018 187 N HN 0.349 nan 8.380 nan 0.000 0.456 188 G N 1.334 110.033 108.800 -0.169 0.000 2.781 188 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.683 188 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.683 188 G C -0.730 174.261 174.900 0.151 0.000 1.390 188 G CA -0.230 44.824 45.100 -0.077 0.000 0.850 188 G HN 0.317 nan 8.290 nan 0.000 0.557 189 F N 0.000 119.988 119.950 0.063 0.000 2.286 189 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 189 F CA 0.000 58.060 58.000 0.100 0.000 1.383 189 F CB 0.000 39.074 39.000 0.124 0.000 1.145 189 F HN 0.000 nan 8.300 nan 0.000 0.574