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 3laq_1_B DATA FIRST_RESID 8 DATA SEQUENCE DESNcGcQNG GVcVSYKYFS RIRRcScPRK FQGEHcEIDA SKTcYHGNGD DATA SEQUENCE SYRGKANTDT KGRPcLAWNA PAVLQKPYNA HRPDAISLGL GKHNYcRNPD DATA SEQUENCE NQKRPWcYVQ IGLRQFVQEc MVHDc 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.291 176.300 -0.014 0.000 2.045 8 D CA 0.000 53.991 54.000 -0.014 0.000 0.868 8 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 9 E N 0.227 120.418 120.200 -0.015 0.000 3.284 9 E HA 0.392 4.741 4.350 -0.002 0.000 0.277 9 E C -0.765 175.825 176.600 -0.017 0.000 1.218 9 E CA 0.219 56.610 56.400 -0.015 0.000 0.925 9 E CB 0.364 30.055 29.700 -0.014 0.000 1.409 9 E HN 0.340 nan 8.360 nan 0.000 0.388 10 S N 2.154 117.844 115.700 -0.017 0.000 3.829 10 S HA 0.297 4.766 4.470 -0.002 0.000 0.201 10 S C 0.944 175.536 174.600 -0.013 0.000 1.005 10 S CA 0.709 58.898 58.200 -0.017 0.000 0.935 10 S CB 0.592 63.781 63.200 -0.019 0.000 1.181 10 S HN 0.457 nan 8.310 nan 0.000 0.622 11 N N -0.004 118.691 118.700 -0.009 0.000 2.496 11 N HA -0.201 4.538 4.740 -0.002 0.000 0.220 11 N C -0.456 175.059 175.510 0.007 0.000 0.493 11 N CA 1.192 54.240 53.050 -0.003 0.000 4.146 11 N CB -2.093 36.392 38.487 -0.004 0.000 0.894 11 N HN 0.937 nan 8.380 nan 0.000 0.268 12 c N 2.473 121.078 118.600 0.009 0.000 2.334 12 c HA 0.425 4.994 4.570 -0.002 0.000 0.395 12 c C 2.391 176.508 174.090 0.045 0.000 1.507 12 c CA -0.039 56.305 56.329 0.024 0.000 1.494 12 c CB -1.163 41.353 42.510 0.011 0.000 2.509 12 c HN 0.914 nan 8.230 nan 0.000 0.599 13 G N 2.397 111.259 108.800 0.103 0.000 3.310 13 G HA2 -0.429 3.530 3.960 -0.002 0.000 0.355 13 G HA3 -0.429 3.530 3.960 -0.002 0.000 0.355 13 G C 0.752 175.750 174.900 0.163 0.000 1.811 13 G CA 1.229 46.463 45.100 0.224 0.000 2.003 13 G HN 1.482 nan 8.290 nan 0.000 1.001 14 c N 1.209 119.867 118.600 0.097 0.000 0.733 14 c HA 0.071 4.640 4.570 -0.002 0.000 0.535 14 c C 0.827 174.925 174.090 0.013 0.000 1.240 14 c CA 1.237 57.579 56.329 0.022 0.000 1.981 14 c CB -1.554 40.944 42.510 -0.021 0.000 3.500 14 c HN 0.700 nan 8.230 nan 0.000 0.557 15 Q N 2.976 122.770 119.800 -0.009 0.000 2.418 15 Q HA 0.440 4.779 4.340 -0.002 0.000 0.276 15 Q C 0.806 176.694 176.000 -0.187 0.000 1.081 15 Q CA -0.862 54.891 55.803 -0.084 0.000 0.864 15 Q CB 1.162 29.848 28.738 -0.087 0.000 1.384 15 Q HN 0.856 nan 8.270 nan 0.000 0.467 16 N N -0.722 117.814 118.700 -0.274 0.000 1.518 16 N HA -0.301 4.438 4.740 -0.002 0.000 0.146 16 N C 0.710 176.086 175.510 -0.222 0.000 0.621 16 N CA 1.664 54.467 53.050 -0.411 0.000 1.108 16 N CB -1.502 36.346 38.487 -1.064 0.000 1.310 16 N HN 0.777 nan 8.380 nan 0.000 0.457 17 G N -0.284 108.415 108.800 -0.169 0.000 3.107 17 G HA2 0.423 4.382 3.960 -0.002 0.000 0.155 17 G HA3 0.423 4.382 3.960 -0.002 0.000 0.155 17 G C 0.426 175.310 174.900 -0.027 0.000 1.875 17 G CA 1.313 46.395 45.100 -0.030 0.000 1.004 17 G HN 1.465 nan 8.290 nan 0.000 0.480 18 G N -1.834 106.970 108.800 0.007 0.000 3.177 18 G HA2 0.312 4.271 3.960 -0.002 0.000 0.682 18 G HA3 0.312 4.271 3.960 -0.002 0.000 0.682 18 G C -0.297 174.597 174.900 -0.010 0.000 1.002 18 G CA 0.201 45.303 45.100 0.004 0.000 0.910 18 G HN 1.908 nan 8.290 nan 0.000 0.538 19 V N 1.633 121.543 119.914 -0.008 0.000 2.823 19 V HA 0.788 4.907 4.120 -0.002 0.000 0.312 19 V C 0.902 176.984 176.094 -0.021 0.000 1.072 19 V CA -0.779 61.512 62.300 -0.016 0.000 0.937 19 V CB 1.494 33.307 31.823 -0.015 0.000 1.013 19 V HN 1.469 nan 8.190 nan 0.000 0.430 20 c N 3.656 122.240 118.600 -0.027 0.000 2.689 20 c HA 0.636 5.204 4.570 -0.002 0.000 0.409 20 c C 0.376 174.441 174.090 -0.042 0.000 1.293 20 c CA 0.865 57.175 56.329 -0.031 0.000 2.136 20 c CB 0.481 42.974 42.510 -0.028 0.000 2.719 20 c HN 1.611 nan 8.230 nan 0.000 0.644 21 V N 6.202 126.090 119.914 -0.044 0.000 2.663 21 V HA 0.526 4.645 4.120 -0.002 0.000 0.286 21 V C -0.135 175.869 176.094 -0.151 0.000 1.085 21 V CA -0.002 62.224 62.300 -0.124 0.000 0.916 21 V CB 1.377 33.122 31.823 -0.131 0.000 1.039 21 V HN 1.092 nan 8.190 nan 0.000 0.453 22 S N 5.410 121.001 115.700 -0.181 0.000 2.681 22 S HA 0.750 5.219 4.470 -0.002 0.000 0.270 22 S C -0.769 173.673 174.600 -0.263 0.000 1.209 22 S CA -0.464 57.702 58.200 -0.057 0.000 0.988 22 S CB 1.306 64.499 63.200 -0.011 0.000 1.006 22 S HN 0.885 nan 8.310 nan 0.000 0.558 23 Y N 0.358 120.694 120.300 0.061 0.000 2.609 23 Y HA 0.408 4.957 4.550 -0.002 0.000 0.350 23 Y C 1.190 177.196 175.900 0.176 0.000 1.050 23 Y CA -0.964 57.212 58.100 0.127 0.000 1.290 23 Y CB 0.973 39.499 38.460 0.110 0.000 1.094 23 Y HN 0.851 nan 8.280 nan 0.000 0.583 24 K N 0.857 121.344 120.400 0.145 0.000 2.248 24 K HA -0.339 3.979 4.320 -0.002 0.000 0.216 24 K C 0.515 177.063 176.600 -0.086 0.000 0.902 24 K CA 2.568 58.835 56.287 -0.033 0.000 0.975 24 K CB -0.377 32.036 32.500 -0.145 0.000 1.016 24 K HN 0.722 nan 8.250 nan 0.000 0.508 25 Y N -1.513 118.917 120.300 0.217 0.000 2.553 25 Y HA 0.050 4.598 4.550 -0.002 0.000 0.303 25 Y C 0.285 176.012 175.900 -0.289 0.000 1.194 25 Y CA 0.227 58.334 58.100 0.010 0.000 1.305 25 Y CB 0.249 38.700 38.460 -0.015 0.000 1.045 25 Y HN 0.031 nan 8.280 nan 0.000 0.514 26 F N -1.034 119.011 119.950 0.159 0.000 2.566 26 F HA 0.242 4.769 4.527 -0.002 0.000 0.347 26 F C 0.461 176.305 175.800 0.073 0.000 1.515 26 F CA -1.100 56.965 58.000 0.109 0.000 1.103 26 F CB 0.260 39.319 39.000 0.100 0.000 1.385 26 F HN -0.250 nan 8.300 nan 0.000 0.560 27 S N 1.806 117.577 115.700 0.118 0.000 3.477 27 S HA -0.294 4.175 4.470 -0.002 0.000 0.371 27 S C 0.580 175.243 174.600 0.105 0.000 0.965 27 S CA 0.625 58.874 58.200 0.082 0.000 1.239 27 S CB -1.416 61.825 63.200 0.067 0.000 0.918 27 S HN 0.693 nan 8.310 nan 0.000 0.498 28 R N -1.823 118.745 120.500 0.114 0.000 2.955 28 R HA -0.212 4.127 4.340 -0.002 0.000 0.239 28 R C -0.221 176.160 176.300 0.133 0.000 0.848 28 R CA 0.992 57.158 56.100 0.109 0.000 0.586 28 R CB -2.175 28.151 30.300 0.044 0.000 1.098 28 R HN 0.757 nan 8.270 nan 0.000 0.499 29 I N 1.799 122.495 120.570 0.210 0.000 2.301 29 I HA 0.147 4.316 4.170 -0.002 0.000 0.292 29 I C 0.694 176.945 176.117 0.222 0.000 1.046 29 I CA -0.736 60.670 61.300 0.176 0.000 1.282 29 I CB 0.419 38.496 38.000 0.129 0.000 1.409 29 I HN 0.309 nan 8.210 nan 0.000 0.484 30 R N 6.316 126.891 120.500 0.125 0.000 2.679 30 R HA 0.449 4.788 4.340 -0.002 0.000 0.269 30 R C -0.194 176.164 176.300 0.096 0.000 1.076 30 R CA -0.017 56.142 56.100 0.098 0.000 1.160 30 R CB 0.808 31.124 30.300 0.027 0.000 1.054 30 R HN 0.634 nan 8.270 nan 0.000 0.507 31 R N -0.079 120.474 120.500 0.089 0.000 2.929 31 R HA 0.534 4.873 4.340 -0.002 0.000 0.259 31 R C -1.639 174.658 176.300 -0.005 0.000 1.141 31 R CA -0.652 55.483 56.100 0.058 0.000 0.991 31 R CB 1.706 32.114 30.300 0.180 0.000 1.287 31 R HN 0.607 nan 8.270 nan 0.000 0.450 32 c N 2.076 120.671 118.600 -0.008 0.000 3.319 32 c HA 0.316 4.885 4.570 -0.002 0.000 0.258 32 c C -0.798 173.295 174.090 0.004 0.000 1.068 32 c CA -0.450 55.863 56.329 -0.026 0.000 1.193 32 c CB -0.470 41.990 42.510 -0.083 0.000 1.770 32 c HN 0.711 nan 8.230 nan 0.000 0.604 33 S N 1.991 117.701 115.700 0.016 0.000 2.589 33 S HA 0.180 4.649 4.470 -0.002 0.000 0.306 33 S C 0.442 175.059 174.600 0.029 0.000 1.221 33 S CA -0.153 58.062 58.200 0.025 0.000 1.159 33 S CB -0.437 62.777 63.200 0.023 0.000 0.990 33 S HN 0.752 nan 8.310 nan 0.000 0.514 34 c N 5.380 124.007 118.600 0.045 0.000 2.362 34 c HA 0.620 5.189 4.570 -0.002 0.000 0.363 34 c C -0.845 173.294 174.090 0.082 0.000 1.220 34 c CA -1.331 55.041 56.329 0.072 0.000 2.379 34 c CB 0.083 42.655 42.510 0.104 0.000 2.351 34 c HN 0.676 nan 8.230 nan 0.000 0.582 35 P HA 0.155 nan 4.420 nan 0.000 0.275 35 P C 0.573 177.929 177.300 0.094 0.000 1.270 35 P CA -0.245 62.924 63.100 0.115 0.000 0.791 35 P CB 0.559 32.367 31.700 0.179 0.000 1.089 36 R N 0.206 120.726 120.500 0.034 0.000 2.073 36 R HA -0.109 4.230 4.340 -0.002 0.000 0.234 36 R C 1.855 178.086 176.300 -0.115 0.000 1.134 36 R CA 1.519 57.603 56.100 -0.027 0.000 0.952 36 R CB -0.192 30.084 30.300 -0.040 0.000 0.850 36 R HN 0.410 nan 8.270 nan 0.000 0.433 37 K N -0.528 119.718 120.400 -0.257 0.000 2.555 37 K HA -0.021 4.298 4.320 -0.002 0.000 0.193 37 K C -0.503 175.575 176.600 -0.870 0.000 1.032 37 K CA 0.468 56.390 56.287 -0.608 0.000 1.004 37 K CB 0.190 32.160 32.500 -0.883 0.000 0.804 37 K HN 0.017 nan 8.250 nan 0.000 0.496 38 F N 0.218 120.149 119.950 -0.031 0.000 2.556 38 F HA 0.321 4.847 4.527 -0.001 0.000 0.314 38 F C 0.076 175.862 175.800 -0.023 0.000 1.106 38 F CA -0.973 57.006 58.000 -0.035 0.000 0.911 38 F CB 1.873 40.857 39.000 -0.027 0.000 1.190 38 F HN -0.222 nan 8.300 nan 0.000 0.448 39 Q N 0.696 120.584 119.800 0.147 0.000 3.022 39 Q HA 0.857 5.196 4.340 -0.002 0.000 0.313 39 Q C -0.494 175.569 176.000 0.105 0.000 1.018 39 Q CA -1.378 54.483 55.803 0.096 0.000 0.799 39 Q CB 2.630 31.400 28.738 0.053 0.000 1.498 39 Q HN 1.017 nan 8.270 nan 0.000 0.494 40 G N 0.360 109.221 108.800 0.101 0.000 2.662 40 G HA2 -0.224 3.734 3.960 -0.002 0.000 0.686 40 G HA3 -0.224 3.734 3.960 -0.002 0.000 0.686 40 G C 0.015 174.984 174.900 0.115 0.000 1.271 40 G CA -0.031 45.141 45.100 0.120 0.000 0.816 40 G HN 0.749 nan 8.290 nan 0.000 0.608 41 E N -0.651 119.640 120.200 0.152 0.000 2.339 41 E HA -0.208 4.141 4.350 -0.002 0.000 0.201 41 E C 1.280 177.810 176.600 -0.116 0.000 1.015 41 E CA 1.962 58.418 56.400 0.093 0.000 0.841 41 E CB -0.029 29.818 29.700 0.245 0.000 0.754 41 E HN 0.622 nan 8.360 nan 0.000 0.508 42 H N -3.031 116.058 119.070 0.031 0.000 3.182 42 H HA 0.236 4.791 4.556 -0.002 0.000 0.254 42 H C -0.342 174.982 175.328 -0.006 0.000 1.197 42 H CA 0.111 56.165 56.048 0.010 0.000 1.061 42 H CB 0.300 30.063 29.762 0.002 0.000 1.722 42 H HN 0.088 nan 8.280 nan 0.000 0.662 43 c N 2.539 121.202 118.600 0.104 0.000 4.167 43 c HA -0.147 4.422 4.570 -0.002 0.000 0.302 43 c C 1.984 176.104 174.090 0.050 0.000 1.384 43 c CA 1.038 57.421 56.329 0.090 0.000 2.041 43 c CB -1.652 40.884 42.510 0.043 0.000 1.303 43 c HN 0.764 nan 8.230 nan 0.000 0.718 44 E N 0.347 120.588 120.200 0.068 0.000 2.400 44 E HA 0.104 4.453 4.350 -0.002 0.000 0.195 44 E C 0.381 176.987 176.600 0.009 0.000 1.012 44 E CA 0.505 56.910 56.400 0.008 0.000 0.875 44 E CB 0.210 29.905 29.700 -0.009 0.000 0.859 44 E HN 0.844 nan 8.360 nan 0.000 0.498 45 I N 2.647 123.247 120.570 0.050 0.000 2.321 45 I HA 0.197 4.366 4.170 -0.002 0.000 0.291 45 I C -0.272 175.900 176.117 0.090 0.000 0.998 45 I CA -0.940 60.354 61.300 -0.010 0.000 1.227 45 I CB 1.133 39.096 38.000 -0.062 0.000 1.368 45 I HN -0.219 nan 8.210 nan 0.000 0.466 46 D N 6.078 126.500 120.400 0.037 0.000 2.411 46 D HA 0.287 4.926 4.640 -0.002 0.000 0.225 46 D C 0.768 176.940 176.300 -0.215 0.000 1.156 46 D CA -0.320 53.646 54.000 -0.055 0.000 0.874 46 D CB 1.627 42.446 40.800 0.031 0.000 1.034 46 D HN 0.669 nan 8.370 nan 0.000 0.502 47 A N 2.914 125.579 122.820 -0.258 0.000 2.252 47 A HA 0.008 4.327 4.320 -0.002 0.000 0.207 47 A C 1.664 179.131 177.584 -0.195 0.000 1.194 47 A CA 0.715 52.622 52.037 -0.217 0.000 0.809 47 A CB -0.222 18.674 19.000 -0.173 0.000 0.814 47 A HN 0.490 nan 8.150 nan 0.000 0.482 48 S N -1.381 114.187 115.700 -0.221 0.000 2.523 48 S HA 0.212 4.681 4.470 -0.002 0.000 0.217 48 S C 0.655 175.193 174.600 -0.103 0.000 0.996 48 S CA -0.294 57.808 58.200 -0.163 0.000 0.921 48 S CB 0.044 63.127 63.200 -0.196 0.000 0.829 48 S HN 0.357 nan 8.310 nan 0.000 0.495 49 K N 1.331 121.677 120.400 -0.089 0.000 2.295 49 K HA 0.257 4.575 4.320 -0.002 0.000 0.270 49 K C 0.834 177.459 176.600 0.042 0.000 1.011 49 K CA 0.593 56.871 56.287 -0.015 0.000 0.953 49 K CB 1.281 33.782 32.500 0.002 0.000 0.956 49 K HN 0.337 nan 8.250 nan 0.000 0.477 50 T N -0.401 114.195 114.554 0.069 0.000 3.313 50 T HA 0.006 4.355 4.350 -0.002 0.000 0.266 50 T C 0.867 175.629 174.700 0.102 0.000 0.987 50 T CA -0.108 62.034 62.100 0.069 0.000 1.086 50 T CB -0.274 68.601 68.868 0.013 0.000 1.159 50 T HN 0.657 nan 8.240 nan 0.000 0.450 51 c N 2.736 121.378 118.600 0.071 0.000 2.560 51 c HA 0.727 5.296 4.570 -0.002 0.000 0.334 51 c C -0.353 173.832 174.090 0.158 0.000 1.404 51 c CA -0.904 55.468 56.329 0.072 0.000 2.410 51 c CB -0.229 42.256 42.510 -0.041 0.000 2.268 51 c HN 0.674 nan 8.230 nan 0.000 0.673 52 Y N -0.249 120.018 120.300 -0.055 0.000 2.338 52 Y HA 0.478 5.026 4.550 -0.003 0.000 0.328 52 Y C -0.012 175.924 175.900 0.061 0.000 0.965 52 Y CA -0.783 57.308 58.100 -0.015 0.000 1.208 52 Y CB -0.416 37.883 38.460 -0.268 0.000 1.132 52 Y HN 0.771 nan 8.280 nan 0.000 0.469 53 H N 4.669 123.778 119.070 0.065 0.000 3.282 53 H HA 0.106 4.661 4.556 -0.001 0.000 0.242 53 H C 1.396 176.683 175.328 -0.070 0.000 0.880 53 H CA 1.609 57.650 56.048 -0.012 0.000 1.392 53 H CB 0.114 29.910 29.762 0.056 0.000 1.525 53 H HN 1.159 nan 8.280 nan 0.000 0.515 54 G N 3.698 112.481 108.800 -0.029 0.000 3.773 54 G HA2 -0.522 3.437 3.960 -0.002 0.000 0.355 54 G HA3 -0.522 3.437 3.960 -0.002 0.000 0.355 54 G C 0.810 175.669 174.900 -0.068 0.000 1.323 54 G CA 1.068 46.130 45.100 -0.063 0.000 1.103 54 G HN 0.669 nan 8.290 nan 0.000 0.716 55 N N 1.180 119.918 118.700 0.062 0.000 2.381 55 N HA 0.508 5.247 4.740 -0.002 0.000 0.289 55 N C 1.610 177.310 175.510 0.317 0.000 1.288 55 N CA 1.126 54.275 53.050 0.165 0.000 0.960 55 N CB 0.429 38.991 38.487 0.125 0.000 1.116 55 N HN 0.713 nan 8.380 nan 0.000 0.557 56 G N -1.507 107.478 108.800 0.309 0.000 2.796 56 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.210 56 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.210 56 G C 0.737 175.772 174.900 0.225 0.000 1.146 56 G CA 0.678 45.960 45.100 0.303 0.000 0.779 56 G HN 0.763 nan 8.290 nan 0.000 0.535 57 D N 2.121 122.614 120.400 0.156 0.000 2.192 57 D HA -0.207 4.431 4.640 -0.002 0.000 0.189 57 D C 2.191 178.543 176.300 0.087 0.000 1.007 57 D CA 2.157 56.213 54.000 0.094 0.000 0.859 57 D CB -0.803 40.039 40.800 0.070 0.000 0.936 57 D HN 0.273 nan 8.370 nan 0.000 0.447 58 S N -1.270 114.503 115.700 0.122 0.000 2.395 58 S HA -0.047 4.422 4.470 -0.002 0.000 0.225 58 S C 0.524 175.205 174.600 0.135 0.000 1.027 58 S CA -0.035 58.227 58.200 0.102 0.000 0.965 58 S CB -0.683 62.576 63.200 0.099 0.000 0.812 58 S HN 0.439 nan 8.310 nan 0.000 0.482 59 Y N 2.976 123.338 120.300 0.104 0.000 2.987 59 Y HA -0.034 4.515 4.550 -0.002 0.000 0.339 59 Y C 0.909 176.833 175.900 0.040 0.000 1.272 59 Y CA 0.375 58.535 58.100 0.100 0.000 1.562 59 Y CB 0.253 38.791 38.460 0.130 0.000 1.253 59 Y HN -0.100 nan 8.280 nan 0.000 0.604 60 R N 3.771 123.839 120.500 -0.721 0.000 2.582 60 R HA 0.308 4.647 4.340 -0.002 0.000 0.453 60 R C 0.380 176.277 176.300 -0.670 0.000 0.969 60 R CA 0.385 56.168 56.100 -0.529 0.000 1.113 60 R CB 0.024 30.189 30.300 -0.224 0.000 1.507 60 R HN 0.878 nan 8.270 nan 0.000 0.587 61 G N -0.043 107.943 108.800 -1.356 0.000 2.546 61 G HA2 0.115 4.074 3.960 -0.002 0.000 0.239 61 G HA3 0.115 4.074 3.960 -0.002 0.000 0.239 61 G C 0.172 174.802 174.900 -0.450 0.000 1.476 61 G CA -0.253 44.408 45.100 -0.732 0.000 1.064 61 G HN 0.170 nan 8.290 nan 0.000 0.561 62 K N -0.134 120.085 120.400 -0.302 0.000 2.447 62 K HA 0.346 4.665 4.320 -0.002 0.000 0.205 62 K C 0.726 177.226 176.600 -0.167 0.000 1.059 62 K CA -0.177 55.698 56.287 -0.688 0.000 1.065 62 K CB 1.189 33.310 32.500 -0.632 0.000 0.885 62 K HN 0.457 nan 8.250 nan 0.000 0.545 63 A N 1.724 124.639 122.820 0.158 0.000 2.567 63 A HA -0.073 4.246 4.320 -0.002 0.000 0.240 63 A C 0.815 178.583 177.584 0.307 0.000 1.053 63 A CA 0.489 52.653 52.037 0.211 0.000 0.755 63 A CB -0.023 19.081 19.000 0.174 0.000 0.978 63 A HN 0.263 nan 8.150 nan 0.000 0.507 64 N N 0.049 118.889 118.700 0.233 0.000 2.414 64 N HA 0.055 4.794 4.740 -0.002 0.000 0.177 64 N C 0.417 175.995 175.510 0.114 0.000 1.062 64 N CA 1.261 54.450 53.050 0.231 0.000 0.890 64 N CB 0.454 39.062 38.487 0.203 0.000 1.070 64 N HN 0.837 nan 8.380 nan 0.000 0.454 65 T N -1.561 113.041 114.554 0.080 0.000 2.916 65 T HA 0.443 4.792 4.350 -0.002 0.000 0.292 65 T C -0.504 174.209 174.700 0.023 0.000 1.055 65 T CA -0.993 61.130 62.100 0.040 0.000 1.009 65 T CB 1.796 70.685 68.868 0.035 0.000 1.118 65 T HN 0.108 nan 8.240 nan 0.000 0.497 66 D N 0.711 121.118 120.400 0.011 0.000 2.380 66 D HA 0.145 4.784 4.640 -0.002 0.000 0.254 66 D C 1.416 177.712 176.300 -0.007 0.000 1.288 66 D CA -0.167 53.835 54.000 0.003 0.000 1.008 66 D CB -0.511 40.291 40.800 0.004 0.000 1.099 66 D HN 0.547 nan 8.370 nan 0.000 0.537 67 T N -0.545 113.998 114.554 -0.018 0.000 2.699 67 T HA -0.196 4.153 4.350 -0.002 0.000 0.268 67 T C 1.012 175.702 174.700 -0.016 0.000 1.036 67 T CA 1.545 63.628 62.100 -0.029 0.000 1.147 67 T CB -0.265 68.582 68.868 -0.035 0.000 0.862 67 T HN 0.493 nan 8.240 nan 0.000 0.446 68 K N 0.663 121.054 120.400 -0.015 0.000 2.832 68 K HA 0.500 4.819 4.320 -0.002 0.000 0.211 68 K C 1.129 177.724 176.600 -0.008 0.000 1.112 68 K CA 0.142 56.422 56.287 -0.013 0.000 1.108 68 K CB 0.755 33.241 32.500 -0.023 0.000 0.899 68 K HN 0.350 nan 8.250 nan 0.000 0.464 69 G N 1.478 110.278 108.800 -0.000 0.000 2.225 69 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.254 69 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.254 69 G C 0.140 175.042 174.900 0.003 0.000 0.988 69 G CA -0.241 44.862 45.100 0.005 0.000 0.625 69 G HN 0.325 nan 8.290 nan 0.000 0.527 70 R N 1.561 122.059 120.500 -0.004 0.000 2.537 70 R HA 0.449 4.788 4.340 -0.002 0.000 0.280 70 R C -2.212 174.088 176.300 0.000 0.000 1.058 70 R CA -1.261 54.836 56.100 -0.005 0.000 1.057 70 R CB 0.306 30.599 30.300 -0.011 0.000 0.973 70 R HN 0.106 nan 8.270 nan 0.000 0.438 71 P HA -0.100 nan 4.420 nan 0.000 0.262 71 P C -0.310 176.976 177.300 -0.024 0.000 1.182 71 P CA 0.134 63.230 63.100 -0.007 0.000 0.761 71 P CB 0.410 32.103 31.700 -0.011 0.000 0.795 72 c N 3.504 122.078 118.600 -0.044 0.000 2.560 72 c HA 0.372 4.941 4.570 -0.002 0.000 0.334 72 c C 0.618 174.620 174.090 -0.147 0.000 1.404 72 c CA -0.284 55.983 56.329 -0.104 0.000 2.410 72 c CB -0.540 41.874 42.510 -0.159 0.000 2.268 72 c HN 0.408 nan 8.230 nan 0.000 0.673 73 L N 1.427 122.512 121.223 -0.229 0.000 2.341 73 L HA 0.549 4.888 4.340 -0.002 0.000 0.278 73 L C 0.473 177.110 176.870 -0.388 0.000 1.005 73 L CA -0.305 54.400 54.840 -0.226 0.000 0.818 73 L CB 0.741 42.717 42.059 -0.137 0.000 1.259 73 L HN 0.785 nan 8.230 nan 0.000 0.418 74 A N 1.934 124.583 122.820 -0.285 0.000 2.580 74 A HA -0.044 4.275 4.320 -0.002 0.000 0.244 74 A C 0.265 177.692 177.584 -0.261 0.000 1.045 74 A CA 0.128 51.995 52.037 -0.284 0.000 0.761 74 A CB -0.247 18.670 19.000 -0.139 0.000 0.962 74 A HN 0.846 nan 8.150 nan 0.000 0.512 75 W N 1.331 122.517 121.300 -0.191 0.000 2.662 75 W HA -0.069 4.590 4.660 -0.002 0.000 0.249 75 W C 1.379 177.830 176.519 -0.113 0.000 1.251 75 W CA 0.958 58.238 57.345 -0.108 0.000 1.277 75 W CB -0.574 28.796 29.460 -0.149 0.000 1.140 75 W HN 0.991 nan 8.180 nan 0.000 0.645 76 N N -0.691 118.028 118.700 0.031 0.000 2.171 76 N HA 0.268 5.007 4.740 -0.002 0.000 0.212 76 N C 0.472 175.917 175.510 -0.108 0.000 1.184 76 N CA -0.028 52.991 53.050 -0.051 0.000 0.888 76 N CB -0.109 38.390 38.487 0.020 0.000 1.038 76 N HN -0.112 nan 8.380 nan 0.000 0.517 77 A N 1.695 124.458 122.820 -0.096 0.000 2.477 77 A HA 0.288 4.607 4.320 -0.002 0.000 0.246 77 A C -1.050 176.467 177.584 -0.112 0.000 1.078 77 A CA -1.155 50.824 52.037 -0.097 0.000 0.770 77 A CB 0.306 19.245 19.000 -0.101 0.000 1.011 77 A HN 0.209 nan 8.150 nan 0.000 0.494 78 P HA -0.242 nan 4.420 nan 0.000 0.215 78 P C 1.323 178.563 177.300 -0.099 0.000 1.157 78 P CA 2.314 65.358 63.100 -0.093 0.000 0.874 78 P CB 0.034 31.698 31.700 -0.060 0.000 0.790 79 A N -0.722 122.042 122.820 -0.094 0.000 2.216 79 A HA -0.016 4.302 4.320 -0.002 0.000 0.214 79 A C 2.197 179.684 177.584 -0.160 0.000 1.160 79 A CA 1.214 53.188 52.037 -0.104 0.000 0.725 79 A CB -1.219 17.733 19.000 -0.080 0.000 0.784 79 A HN 0.137 nan 8.150 nan 0.000 0.472 80 V N -0.858 118.952 119.914 -0.174 0.000 2.825 80 V HA -0.056 4.063 4.120 -0.002 0.000 0.246 80 V C 2.275 178.264 176.094 -0.174 0.000 1.068 80 V CA 0.842 62.997 62.300 -0.243 0.000 1.088 80 V CB -0.672 31.045 31.823 -0.177 0.000 0.733 80 V HN 0.527 nan 8.190 nan 0.000 0.468 81 L N 0.103 121.242 121.223 -0.139 0.000 2.129 81 L HA -0.289 4.050 4.340 -0.002 0.000 0.212 81 L C 2.514 179.329 176.870 -0.091 0.000 1.087 81 L CA 1.838 56.603 54.840 -0.124 0.000 0.757 81 L CB -0.444 41.516 42.059 -0.165 0.000 0.896 81 L HN 0.412 nan 8.230 nan 0.000 0.434 82 Q N -0.830 118.906 119.800 -0.107 0.000 2.432 82 Q HA 0.019 4.358 4.340 -0.002 0.000 0.205 82 Q C 0.298 176.234 176.000 -0.106 0.000 0.945 82 Q CA 0.293 56.042 55.803 -0.091 0.000 0.924 82 Q CB 0.310 28.997 28.738 -0.084 0.000 1.016 82 Q HN 0.291 nan 8.270 nan 0.000 0.503 83 K N 0.632 120.940 120.400 -0.154 0.000 2.120 83 K HA 0.095 4.414 4.320 -0.002 0.000 0.245 83 K C -1.823 174.736 176.600 -0.069 0.000 1.024 83 K CA -1.626 54.567 56.287 -0.156 0.000 0.906 83 K CB -0.190 32.060 32.500 -0.417 0.000 1.051 83 K HN -0.251 nan 8.250 nan 0.000 0.491 84 P HA -0.104 nan 4.420 nan 0.000 0.223 84 P C -0.664 176.375 177.300 -0.435 0.000 1.144 84 P CA 1.392 64.334 63.100 -0.264 0.000 0.783 84 P CB 0.091 31.589 31.700 -0.335 0.000 0.771 85 Y N -0.530 119.939 120.300 0.282 0.000 2.322 85 Y HA 0.350 4.899 4.550 -0.002 0.000 0.324 85 Y C 0.453 176.553 175.900 0.334 0.000 1.027 85 Y CA -0.980 57.318 58.100 0.329 0.000 1.179 85 Y CB 1.140 39.893 38.460 0.489 0.000 1.136 85 Y HN -0.172 nan 8.280 nan 0.000 0.449 86 N N 0.505 119.395 118.700 0.317 0.000 3.038 86 N HA 0.606 5.345 4.740 -0.002 0.000 0.307 86 N C 0.607 176.229 175.510 0.187 0.000 1.441 86 N CA -0.427 52.769 53.050 0.243 0.000 0.772 86 N CB 1.114 39.663 38.487 0.104 0.000 1.651 86 N HN 0.556 nan 8.380 nan 0.000 0.593 87 A N 0.014 122.934 122.820 0.166 0.000 1.840 87 A HA -0.099 4.220 4.320 -0.002 0.000 0.214 87 A C 1.231 178.956 177.584 0.236 0.000 1.198 87 A CA 1.145 53.284 52.037 0.171 0.000 0.608 87 A CB -1.400 17.722 19.000 0.204 0.000 0.839 87 A HN 0.727 nan 8.150 nan 0.000 0.443 88 H N -0.430 118.674 119.070 0.058 0.000 2.568 88 H HA -0.004 4.551 4.556 -0.002 0.000 0.285 88 H C 0.372 175.720 175.328 0.033 0.000 1.048 88 H CA -0.521 55.551 56.048 0.039 0.000 1.197 88 H CB -0.067 29.715 29.762 0.033 0.000 1.343 88 H HN 0.179 nan 8.280 nan 0.000 0.614 89 R N 1.550 122.146 120.500 0.159 0.000 2.734 89 R HA -0.047 4.292 4.340 -0.002 0.000 0.266 89 R C -1.245 175.097 176.300 0.070 0.000 1.044 89 R CA -0.980 55.180 56.100 0.100 0.000 1.128 89 R CB 0.244 30.613 30.300 0.114 0.000 1.010 89 R HN 0.254 nan 8.270 nan 0.000 0.461 90 P HA -0.160 nan 4.420 nan 0.000 0.214 90 P C 0.835 178.149 177.300 0.023 0.000 1.162 90 P CA 1.014 64.132 63.100 0.030 0.000 0.874 90 P CB 0.061 31.775 31.700 0.024 0.000 0.784 91 D N 0.240 120.659 120.400 0.031 0.000 2.077 91 D HA -0.167 4.472 4.640 -0.002 0.000 0.196 91 D C 1.599 177.895 176.300 -0.006 0.000 0.986 91 D CA 1.848 55.858 54.000 0.016 0.000 0.829 91 D CB -0.520 40.300 40.800 0.033 0.000 0.983 91 D HN 0.062 nan 8.370 nan 0.000 0.453 92 A N 1.854 124.676 122.820 0.003 0.000 5.121 92 A HA -0.411 3.908 4.320 -0.002 0.000 0.365 92 A C 2.214 179.753 177.584 -0.074 0.000 1.564 92 A CA 3.654 55.671 52.037 -0.033 0.000 0.686 92 A CB -2.049 16.944 19.000 -0.012 0.000 1.542 92 A HN 0.591 nan 8.150 nan 0.000 0.421 93 I N -0.783 119.727 120.570 -0.099 0.000 2.504 93 I HA -0.386 3.783 4.170 -0.002 0.000 0.230 93 I C 2.323 178.380 176.117 -0.099 0.000 0.933 93 I CA 3.856 65.075 61.300 -0.135 0.000 1.236 93 I CB -2.396 35.499 38.000 -0.175 0.000 0.947 93 I HN 1.292 nan 8.210 nan 0.000 0.390 94 S N 0.850 116.508 115.700 -0.071 0.000 2.496 94 S HA 0.120 4.589 4.470 -0.002 0.000 0.224 94 S C 1.609 176.174 174.600 -0.058 0.000 0.996 94 S CA -0.058 58.108 58.200 -0.056 0.000 0.927 94 S CB -0.275 62.903 63.200 -0.036 0.000 0.774 94 S HN 0.493 nan 8.310 nan 0.000 0.524 95 L N 0.488 121.670 121.223 -0.068 0.000 2.296 95 L HA 0.355 4.694 4.340 -0.002 0.000 0.219 95 L C 2.166 178.953 176.870 -0.137 0.000 1.196 95 L CA 1.023 55.802 54.840 -0.102 0.000 2.661 95 L CB -0.504 41.483 42.059 -0.120 0.000 2.461 95 L HN 0.492 nan 8.230 nan 0.000 1.064 96 G N -1.242 107.437 108.800 -0.202 0.000 4.189 96 G HA2 0.253 4.212 3.960 -0.002 0.000 0.220 96 G HA3 0.253 4.212 3.960 -0.002 0.000 0.220 96 G C -0.388 174.412 174.900 -0.167 0.000 1.071 96 G CA -0.430 44.563 45.100 -0.178 0.000 0.854 96 G HN 0.097 nan 8.290 nan 0.000 0.426 97 L N 1.609 122.652 121.223 -0.300 0.000 2.265 97 L HA 0.795 5.134 4.340 -0.002 0.000 0.288 97 L C 0.810 177.631 176.870 -0.082 0.000 1.058 97 L CA -0.378 54.173 54.840 -0.482 0.000 0.809 97 L CB 1.295 42.917 42.059 -0.728 0.000 1.179 97 L HN 0.089 nan 8.230 nan 0.000 0.429 98 G N 1.744 110.615 108.800 0.118 0.000 3.085 98 G HA2 0.323 4.282 3.960 -0.002 0.000 0.264 98 G HA3 0.323 4.282 3.960 -0.002 0.000 0.264 98 G C -0.627 174.414 174.900 0.236 0.000 1.206 98 G CA -0.726 44.526 45.100 0.253 0.000 0.809 98 G HN 0.456 nan 8.290 nan 0.000 0.592 99 K N 1.776 122.340 120.400 0.273 0.000 3.245 99 K HA 0.157 4.476 4.320 -0.002 0.000 0.285 99 K C 0.075 176.780 176.600 0.175 0.000 1.156 99 K CA 0.026 56.421 56.287 0.180 0.000 1.162 99 K CB -0.631 31.963 32.500 0.158 0.000 1.365 99 K HN 0.629 nan 8.250 nan 0.000 0.316 100 H N -1.620 117.480 119.070 0.049 0.000 2.947 100 H HA 0.259 4.814 4.556 -0.002 0.000 0.290 100 H C -0.965 174.243 175.328 -0.199 0.000 1.430 100 H CA -1.048 54.894 56.048 -0.176 0.000 1.189 100 H CB 0.807 30.387 29.762 -0.302 0.000 1.875 100 H HN 0.057 nan 8.280 nan 0.000 0.568 101 N N 0.058 118.463 118.700 -0.492 0.000 2.672 101 N HA 0.117 4.856 4.740 -0.002 0.000 0.295 101 N C -1.744 173.693 175.510 -0.121 0.000 1.924 101 N CA -0.387 52.439 53.050 -0.372 0.000 0.851 101 N CB -0.471 37.840 38.487 -0.293 0.000 1.281 101 N HN 0.321 nan 8.380 nan 0.000 0.494 102 Y N 0.307 120.972 120.300 0.607 0.000 2.341 102 Y HA 0.432 4.981 4.550 -0.002 0.000 0.337 102 Y C 1.265 177.495 175.900 0.550 0.000 1.014 102 Y CA -1.832 56.556 58.100 0.479 0.000 1.111 102 Y CB 0.696 39.384 38.460 0.379 0.000 1.194 102 Y HN 0.246 nan 8.280 nan 0.000 0.462 103 c N 3.091 121.989 118.600 0.495 0.000 2.703 103 c HA 0.703 5.271 4.570 -0.002 0.000 0.411 103 c C 0.180 174.446 174.090 0.295 0.000 1.290 103 c CA -1.097 55.440 56.329 0.348 0.000 2.054 103 c CB -0.319 42.259 42.510 0.114 0.000 2.732 103 c HN 0.773 nan 8.230 nan 0.000 0.650 104 R N 1.561 122.048 120.500 -0.023 0.000 2.707 104 R HA 0.336 4.675 4.340 -0.002 0.000 0.272 104 R C -1.249 174.716 176.300 -0.558 0.000 1.011 104 R CA -0.539 55.437 56.100 -0.207 0.000 0.893 104 R CB 1.385 31.445 30.300 -0.401 0.000 1.233 104 R HN 0.768 nan 8.270 nan 0.000 0.464 105 N N 2.785 121.321 118.700 -0.274 0.000 3.228 105 N HA 0.167 4.906 4.740 -0.002 0.000 0.289 105 N C -1.758 173.718 175.510 -0.057 0.000 1.419 105 N CA -2.016 50.962 53.050 -0.120 0.000 1.088 105 N CB 0.560 39.086 38.487 0.065 0.000 1.357 105 N HN 0.291 nan 8.380 nan 0.000 0.504 106 P HA 0.056 nan 4.420 nan 0.000 0.230 106 P C 0.285 177.532 177.300 -0.089 0.000 1.168 106 P CA 0.572 63.564 63.100 -0.180 0.000 0.793 106 P CB 0.522 31.999 31.700 -0.372 0.000 0.851 107 D N 0.800 121.209 120.400 0.015 0.000 2.434 107 D HA 0.009 4.648 4.640 -0.002 0.000 0.232 107 D C -0.187 176.174 176.300 0.101 0.000 1.166 107 D CA -0.121 53.891 54.000 0.020 0.000 0.830 107 D CB -1.090 39.756 40.800 0.076 0.000 0.960 107 D HN -0.115 nan 8.370 nan 0.000 0.497 108 N N 0.635 119.390 118.700 0.093 0.000 2.740 108 N HA -0.242 4.497 4.740 -0.002 0.000 0.248 108 N C -0.112 175.448 175.510 0.083 0.000 1.062 108 N CA 0.546 53.645 53.050 0.082 0.000 0.704 108 N CB -1.742 36.789 38.487 0.074 0.000 0.968 108 N HN 0.538 nan 8.380 nan 0.000 0.547 109 Q N -0.746 119.123 119.800 0.115 0.000 2.814 109 Q HA 0.367 4.706 4.340 -0.002 0.000 0.283 109 Q C 0.727 176.795 176.000 0.113 0.000 1.071 109 Q CA -0.934 54.927 55.803 0.096 0.000 0.849 109 Q CB 1.190 29.985 28.738 0.095 0.000 1.437 109 Q HN -0.088 nan 8.270 nan 0.000 0.492 110 K N 0.237 120.691 120.400 0.090 0.000 2.097 110 K HA -0.086 4.233 4.320 -0.002 0.000 0.205 110 K C 0.152 176.831 176.600 0.131 0.000 1.050 110 K CA 1.322 57.664 56.287 0.092 0.000 0.938 110 K CB 0.069 32.605 32.500 0.060 0.000 0.718 110 K HN 0.603 nan 8.250 nan 0.000 0.442 111 R N -1.169 119.418 120.500 0.145 0.000 2.739 111 R HA 0.257 4.595 4.340 -0.002 0.000 0.266 111 R C -3.073 173.280 176.300 0.087 0.000 1.044 111 R CA -1.367 54.786 56.100 0.088 0.000 0.885 111 R CB 0.595 30.898 30.300 0.004 0.000 1.260 111 R HN -0.254 nan 8.270 nan 0.000 0.477 112 P HA 0.015 nan 4.420 nan 0.000 0.267 112 P C -0.666 176.622 177.300 -0.020 0.000 1.201 112 P CA 0.189 63.206 63.100 -0.139 0.000 0.775 112 P CB 0.345 31.914 31.700 -0.218 0.000 0.854 113 W N -0.040 121.249 121.300 -0.017 0.000 2.989 113 W HA 0.508 5.166 4.660 -0.002 0.000 0.344 113 W C -1.698 174.817 176.519 -0.006 0.000 1.233 113 W CA -0.986 56.329 57.345 -0.049 0.000 1.187 113 W CB 0.514 29.925 29.460 -0.082 0.000 1.443 113 W HN 0.707 nan 8.180 nan 0.000 0.573 114 c N -0.898 117.867 118.600 0.275 0.000 3.288 114 c HA 0.705 5.274 4.570 -0.002 0.000 0.318 114 c C -0.917 173.166 174.090 -0.011 0.000 1.356 114 c CA -0.998 55.270 56.329 -0.102 0.000 1.359 114 c CB 1.014 43.374 42.510 -0.250 0.000 1.688 114 c HN 0.605 nan 8.230 nan 0.000 0.467 115 Y N 0.875 121.177 120.300 0.004 0.000 2.377 115 Y HA 0.548 5.097 4.550 -0.002 0.000 0.330 115 Y C 0.700 176.583 175.900 -0.029 0.000 1.108 115 Y CA 0.048 58.171 58.100 0.040 0.000 1.308 115 Y CB 0.593 39.046 38.460 -0.012 0.000 1.216 115 Y HN 0.604 nan 8.280 nan 0.000 0.518 116 V N 2.818 122.847 119.914 0.191 0.000 2.823 116 V HA 0.252 4.371 4.120 -0.002 0.000 0.312 116 V C -0.413 175.757 176.094 0.127 0.000 1.072 116 V CA -1.171 61.191 62.300 0.103 0.000 0.937 116 V CB 2.031 33.895 31.823 0.069 0.000 1.013 116 V HN 0.547 nan 8.190 nan 0.000 0.430 117 Q N 3.145 122.985 119.800 0.067 0.000 3.006 117 Q HA 0.317 4.656 4.340 -0.002 0.000 0.260 117 Q C -0.247 175.785 176.000 0.053 0.000 1.356 117 Q CA 0.091 55.934 55.803 0.066 0.000 1.070 117 Q CB -0.053 28.701 28.738 0.026 0.000 1.507 117 Q HN 0.739 nan 8.270 nan 0.000 0.568 118 I N 1.869 122.486 120.570 0.078 0.000 2.366 118 I HA 0.291 4.460 4.170 -0.002 0.000 0.302 118 I C 1.030 177.159 176.117 0.019 0.000 1.194 118 I CA 1.144 62.425 61.300 -0.031 0.000 1.667 118 I CB -0.674 37.155 38.000 -0.284 0.000 1.501 118 I HN 0.684 nan 8.210 nan 0.000 0.776 119 G N 5.386 114.196 108.800 0.016 0.000 4.825 119 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.224 119 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.224 119 G C 0.620 175.546 174.900 0.044 0.000 1.356 119 G CA 0.763 45.877 45.100 0.023 0.000 0.966 119 G HN 0.528 nan 8.290 nan 0.000 0.690 120 L N -0.322 120.948 121.223 0.078 0.000 3.327 120 L HA 0.438 4.777 4.340 -0.002 0.000 0.299 120 L C 1.366 178.289 176.870 0.088 0.000 1.201 120 L CA -0.192 54.689 54.840 0.069 0.000 1.059 120 L CB 0.719 42.809 42.059 0.052 0.000 1.488 120 L HN 0.255 nan 8.230 nan 0.000 0.609 121 R N -0.402 120.204 120.500 0.176 0.000 3.018 121 R HA 0.598 4.937 4.340 -0.002 0.000 0.243 121 R C -1.142 175.292 176.300 0.225 0.000 1.315 121 R CA -0.679 55.507 56.100 0.142 0.000 1.039 121 R CB 1.506 31.844 30.300 0.063 0.000 1.315 121 R HN -0.169 nan 8.270 nan 0.000 0.492 122 Q N 0.763 120.618 119.800 0.091 0.000 2.347 122 Q HA 0.372 4.711 4.340 -0.002 0.000 0.265 122 Q C -1.486 174.628 176.000 0.191 0.000 1.024 122 Q CA -0.177 55.745 55.803 0.199 0.000 0.731 122 Q CB 1.272 30.054 28.738 0.073 0.000 1.245 122 Q HN 0.230 nan 8.270 nan 0.000 0.472 123 F N -0.079 119.929 119.950 0.096 0.000 2.450 123 F HA 0.511 5.037 4.527 -0.001 0.000 0.328 123 F C 0.444 176.307 175.800 0.106 0.000 1.068 123 F CA -1.608 56.443 58.000 0.085 0.000 1.007 123 F CB 0.790 39.807 39.000 0.029 0.000 1.251 123 F HN 0.108 nan 8.300 nan 0.000 0.492 124 V N 3.260 123.293 119.914 0.198 0.000 2.372 124 V HA 0.187 4.306 4.120 -0.002 0.000 0.261 124 V C -0.139 175.982 176.094 0.045 0.000 1.055 124 V CA -0.320 61.971 62.300 -0.014 0.000 0.930 124 V CB 0.272 31.873 31.823 -0.370 0.000 1.031 124 V HN 0.517 nan 8.190 nan 0.000 0.479 125 Q N 3.492 123.354 119.800 0.102 0.000 2.235 125 Q HA 0.465 4.804 4.340 -0.002 0.000 0.256 125 Q C -0.165 175.905 176.000 0.118 0.000 0.951 125 Q CA -0.519 55.331 55.803 0.079 0.000 0.890 125 Q CB 2.243 31.013 28.738 0.053 0.000 1.279 125 Q HN 0.682 nan 8.270 nan 0.000 0.444 126 E N 0.297 120.537 120.200 0.067 0.000 2.366 126 E HA 0.127 4.476 4.350 -0.002 0.000 0.266 126 E C -0.582 176.023 176.600 0.008 0.000 1.051 126 E CA -0.187 56.247 56.400 0.057 0.000 0.884 126 E CB 1.115 30.817 29.700 0.004 0.000 1.006 126 E HN 0.436 nan 8.360 nan 0.000 0.417 127 c N 3.450 122.028 118.600 -0.036 0.000 2.382 127 c HA 0.180 4.749 4.570 -0.002 0.000 0.363 127 c C 1.667 175.692 174.090 -0.108 0.000 1.213 127 c CA -0.478 55.812 56.329 -0.065 0.000 2.363 127 c CB 0.537 42.996 42.510 -0.086 0.000 2.397 127 c HN 0.938 nan 8.230 nan 0.000 0.573 128 M N 3.756 123.322 119.600 -0.057 0.000 3.231 128 M HA -0.077 4.401 4.480 -0.002 0.000 0.286 128 M C 1.133 177.397 176.300 -0.061 0.000 1.056 128 M CA 2.267 57.549 55.300 -0.030 0.000 1.066 128 M CB -1.099 31.518 32.600 0.028 0.000 1.191 128 M HN 0.833 nan 8.290 nan 0.000 0.569 129 V N 0.169 120.057 119.914 -0.043 0.000 3.205 129 V HA -0.241 3.878 4.120 -0.002 0.000 0.275 129 V C 0.563 176.698 176.094 0.068 0.000 1.469 129 V CA 0.204 62.498 62.300 -0.011 0.000 1.464 129 V CB -1.903 29.812 31.823 -0.179 0.000 0.804 129 V HN 0.529 nan 8.190 nan 0.000 0.417 130 H N 2.616 121.726 119.070 0.067 0.000 2.703 130 H HA 0.234 4.789 4.556 -0.001 0.000 0.377 130 H C 0.341 175.832 175.328 0.272 0.000 1.392 130 H CA 0.455 56.586 56.048 0.139 0.000 1.458 130 H CB 1.076 30.876 29.762 0.063 0.000 1.529 130 H HN 0.939 nan 8.280 nan 0.000 0.619 131 D N -1.206 119.355 120.400 0.268 0.000 2.539 131 D HA 0.222 4.861 4.640 -0.002 0.000 0.280 131 D C -0.360 175.897 176.300 -0.072 0.000 1.208 131 D CA -0.265 53.676 54.000 -0.098 0.000 1.088 131 D CB 0.857 41.530 40.800 -0.210 0.000 1.149 131 D HN 0.365 nan 8.370 nan 0.000 0.596 132 c N 0.000 118.503 118.600 -0.161 0.000 2.653 132 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 132 c CA 0.000 56.273 56.329 -0.093 0.000 1.963 132 c CB 0.000 42.441 42.510 -0.115 0.000 2.134 132 c HN 0.000 nan 8.230 nan 0.000 0.568