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 2ocj_1_A DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKMFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRVEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCNSSCMGG DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRNSFEVRVC ACPGRDRRTE EENL 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 96 S HA 0.000 nan 4.470 nan 0.000 0.327 96 S C 0.000 174.601 174.600 0.002 0.000 1.055 96 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 96 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 97 V N 2.558 122.470 119.914 -0.002 0.000 2.668 97 V HA 0.518 4.637 4.120 -0.001 0.000 0.304 97 V C -2.581 173.509 176.094 -0.007 0.000 1.071 97 V CA -1.216 61.084 62.300 0.001 0.000 0.894 97 V CB 1.295 33.124 31.823 0.011 0.000 1.008 97 V HN 0.784 nan 8.190 nan 0.000 0.425 98 P HA 0.187 nan 4.420 nan 0.000 0.268 98 P C -0.050 177.246 177.300 -0.006 0.000 1.205 98 P CA 0.243 63.335 63.100 -0.013 0.000 0.771 98 P CB 0.556 32.245 31.700 -0.019 0.000 0.858 99 S N 1.576 117.274 115.700 -0.003 0.000 2.562 99 S HA 0.036 4.505 4.470 -0.001 0.000 0.281 99 S C 0.654 175.264 174.600 0.016 0.000 1.333 99 S CA -0.254 57.948 58.200 0.003 0.000 1.052 99 S CB 0.069 63.268 63.200 -0.002 0.000 0.884 99 S HN 0.585 nan 8.310 nan 0.000 0.506 100 Q N 2.636 122.449 119.800 0.022 0.000 2.135 100 Q HA 0.322 4.661 4.340 -0.001 0.000 0.231 100 Q C -0.255 175.777 176.000 0.053 0.000 0.817 100 Q CA -0.510 55.313 55.803 0.033 0.000 1.073 100 Q CB 0.049 28.797 28.738 0.017 0.000 1.176 100 Q HN 0.544 nan 8.270 nan 0.000 0.478 101 K N 1.858 122.291 120.400 0.055 0.000 2.339 101 K HA 0.163 4.482 4.320 -0.001 0.000 0.286 101 K C -0.637 176.036 176.600 0.122 0.000 1.050 101 K CA -0.026 56.303 56.287 0.070 0.000 0.956 101 K CB 0.850 33.377 32.500 0.045 0.000 0.990 101 K HN 0.017 nan 8.250 nan 0.000 0.475 102 T N 4.032 118.661 114.554 0.125 0.000 2.902 102 T HA -0.035 4.315 4.350 -0.001 0.000 0.301 102 T C -0.914 173.928 174.700 0.237 0.000 1.012 102 T CA 0.502 62.695 62.100 0.155 0.000 1.151 102 T CB 0.000 68.932 68.868 0.106 0.000 0.946 102 T HN 0.473 nan 8.240 nan 0.000 0.542 103 Y N 2.450 122.811 120.300 0.101 0.000 2.325 103 Y HA 0.244 4.793 4.550 -0.002 0.000 0.336 103 Y C 0.800 176.796 175.900 0.160 0.000 1.130 103 Y CA -0.888 57.276 58.100 0.106 0.000 1.264 103 Y CB 0.529 39.045 38.460 0.094 0.000 1.128 103 Y HN 0.670 nan 8.280 nan 0.000 0.469 104 Q N 3.905 123.617 119.800 -0.147 0.000 2.224 104 Q HA 0.149 4.488 4.340 -0.001 0.000 0.203 104 Q C 1.233 177.033 176.000 -0.334 0.000 0.970 104 Q CA 1.065 56.785 55.803 -0.138 0.000 0.865 104 Q CB 0.078 28.777 28.738 -0.065 0.000 0.922 104 Q HN 1.020 nan 8.270 nan 0.000 0.445 105 G N 0.678 108.987 108.800 -0.820 0.000 2.752 105 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.234 105 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.234 105 G C 0.515 175.222 174.900 -0.321 0.000 1.367 105 G CA 0.182 44.817 45.100 -0.775 0.000 0.879 105 G HN 0.427 nan 8.290 nan 0.000 0.563 106 S N -1.527 113.980 115.700 -0.321 0.000 2.555 106 S HA 0.061 4.530 4.470 -0.001 0.000 0.230 106 S C 1.498 175.785 174.600 -0.521 0.000 0.978 106 S CA 1.908 59.863 58.200 -0.408 0.000 0.934 106 S CB -0.113 62.791 63.200 -0.493 0.000 0.766 106 S HN 0.710 nan 8.310 nan 0.000 0.533 107 Y N 1.489 121.744 120.300 -0.075 0.000 2.458 107 Y HA 0.444 4.993 4.550 -0.001 0.000 0.256 107 Y C 1.675 177.577 175.900 0.002 0.000 1.159 107 Y CA -0.725 57.347 58.100 -0.046 0.000 1.261 107 Y CB -0.188 38.217 38.460 -0.092 0.000 1.119 107 Y HN 0.346 nan 8.280 nan 0.000 0.524 108 G N 1.204 110.049 108.800 0.075 0.000 2.314 108 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.292 108 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.292 108 G C -0.186 174.811 174.900 0.161 0.000 1.059 108 G CA -0.173 44.975 45.100 0.080 0.000 0.982 108 G HN 0.286 nan 8.290 nan 0.000 0.505 109 F N 1.615 121.564 119.950 -0.002 0.000 2.506 109 F HA 0.650 5.176 4.527 -0.002 0.000 0.371 109 F C 0.775 176.596 175.800 0.035 0.000 1.078 109 F CA -0.703 57.308 58.000 0.018 0.000 1.195 109 F CB 0.409 39.398 39.000 -0.019 0.000 1.099 109 F HN 0.363 nan 8.300 nan 0.000 0.548 110 R N 5.621 125.875 120.500 -0.411 0.000 2.774 110 R HA 0.639 4.978 4.340 -0.001 0.000 0.272 110 R C -1.520 174.509 176.300 -0.452 0.000 1.000 110 R CA -1.184 54.648 56.100 -0.448 0.000 0.906 110 R CB 1.996 32.187 30.300 -0.182 0.000 1.227 110 R HN 0.580 nan 8.270 nan 0.000 0.468 111 L N 0.436 121.417 121.223 -0.402 0.000 2.331 111 L HA 0.763 5.102 4.340 -0.001 0.000 0.275 111 L C 0.362 176.928 176.870 -0.506 0.000 1.022 111 L CA -0.728 53.874 54.840 -0.398 0.000 0.812 111 L CB 2.028 43.851 42.059 -0.394 0.000 1.257 111 L HN 0.803 nan 8.230 nan 0.000 0.435 112 G N 1.088 109.519 108.800 -0.615 0.000 2.574 112 G HA2 0.792 4.751 3.960 -0.001 0.000 0.299 112 G HA3 0.792 4.751 3.960 -0.001 0.000 0.299 112 G C -1.656 172.676 174.900 -0.948 0.000 1.298 112 G CA -0.333 44.416 45.100 -0.586 0.000 0.952 112 G HN 0.293 nan 8.290 nan 0.000 0.477 113 F N -0.848 118.929 119.950 -0.288 0.000 2.626 113 F HA 0.507 5.033 4.527 -0.000 0.000 0.311 113 F C 0.241 175.863 175.800 -0.296 0.000 1.088 113 F CA -0.955 56.866 58.000 -0.299 0.000 0.949 113 F CB 1.766 40.453 39.000 -0.522 0.000 1.322 113 F HN 0.224 nan 8.300 nan 0.000 0.461 114 L N 2.517 123.732 121.223 -0.013 0.000 2.461 114 L HA 0.145 4.484 4.340 -0.001 0.000 0.272 114 L C 0.056 176.844 176.870 -0.137 0.000 1.197 114 L CA -0.308 54.449 54.840 -0.139 0.000 0.836 114 L CB 0.186 42.252 42.059 0.012 0.000 1.105 114 L HN 0.522 nan 8.230 nan 0.000 0.477 115 H N 2.045 121.198 119.070 0.139 0.000 2.726 115 H HA 0.149 4.704 4.556 -0.002 0.000 0.244 115 H C 0.566 175.949 175.328 0.092 0.000 1.669 115 H CA -0.267 55.852 56.048 0.120 0.000 1.293 115 H CB 0.452 30.269 29.762 0.092 0.000 1.640 115 H HN 0.570 nan 8.280 nan 0.000 0.553 116 S N 1.040 116.833 115.700 0.156 0.000 2.496 116 S HA 0.153 4.623 4.470 -0.001 0.000 0.224 116 S C 1.417 176.064 174.600 0.078 0.000 0.996 116 S CA 0.350 58.614 58.200 0.106 0.000 0.927 116 S CB 0.332 63.589 63.200 0.095 0.000 0.774 116 S HN 0.994 nan 8.310 nan 0.000 0.524 117 G N 1.416 110.261 108.800 0.074 0.000 2.782 117 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.228 117 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.228 117 G C 0.208 175.107 174.900 -0.002 0.000 1.372 117 G CA -0.043 45.075 45.100 0.031 0.000 0.862 117 G HN 0.657 nan 8.290 nan 0.000 0.547 118 T N -2.181 112.357 114.554 -0.026 0.000 3.228 118 T HA 0.726 5.076 4.350 -0.001 0.000 0.278 118 T C 0.911 175.588 174.700 -0.039 0.000 1.014 118 T CA 1.287 63.354 62.100 -0.056 0.000 0.904 118 T CB 0.410 69.220 68.868 -0.097 0.000 1.110 118 T HN 2.177 nan 8.240 nan 0.000 0.541 119 A N 1.782 124.592 122.820 -0.016 0.000 2.483 119 A HA 0.373 4.692 4.320 -0.001 0.000 0.238 119 A C 1.668 179.247 177.584 -0.008 0.000 1.070 119 A CA -0.247 51.784 52.037 -0.010 0.000 0.770 119 A CB 0.273 19.273 19.000 0.001 0.000 1.008 119 A HN 0.492 nan 8.150 nan 0.000 0.497 120 K N 0.954 121.350 120.400 -0.007 0.000 2.189 120 K HA -0.226 4.094 4.320 -0.001 0.000 0.207 120 K C 1.900 178.504 176.600 0.007 0.000 1.046 120 K CA 2.207 58.493 56.287 -0.002 0.000 0.928 120 K CB -0.186 32.314 32.500 -0.000 0.000 0.720 120 K HN 0.871 nan 8.250 nan 0.000 0.458 121 S N 0.427 116.133 115.700 0.010 0.000 2.481 121 S HA -0.038 4.431 4.470 -0.001 0.000 0.231 121 S C 0.967 175.580 174.600 0.023 0.000 0.996 121 S CA 0.258 58.468 58.200 0.016 0.000 0.942 121 S CB -0.844 62.366 63.200 0.016 0.000 0.768 121 S HN 0.232 nan 8.310 nan 0.000 0.520 122 V N 2.120 122.047 119.914 0.023 0.000 2.599 122 V HA 0.324 4.443 4.120 -0.001 0.000 0.300 122 V C 1.243 177.363 176.094 0.044 0.000 1.034 122 V CA 0.370 62.691 62.300 0.034 0.000 1.115 122 V CB 0.126 31.968 31.823 0.032 0.000 0.934 122 V HN 0.496 nan 8.190 nan 0.000 0.485 123 T N 0.504 115.091 114.554 0.054 0.000 3.037 123 T HA 0.197 4.546 4.350 -0.001 0.000 0.251 123 T C 0.553 175.308 174.700 0.091 0.000 1.079 123 T CA 0.590 62.729 62.100 0.066 0.000 1.067 123 T CB -0.035 68.867 68.868 0.057 0.000 0.948 123 T HN 0.991 nan 8.240 nan 0.000 0.496 124 C N 1.579 120.938 119.300 0.098 0.000 2.752 124 C HA 0.742 5.201 4.460 -0.001 0.000 0.360 124 C C -0.909 174.161 174.990 0.133 0.000 1.081 124 C CA -0.208 58.889 59.018 0.131 0.000 1.272 124 C CB 0.721 28.549 27.740 0.147 0.000 1.754 124 C HN 0.491 nan 8.230 nan 0.000 0.483 125 T N 4.383 119.032 114.554 0.159 0.000 2.993 125 T HA 0.551 4.900 4.350 -0.001 0.000 0.312 125 T C -1.734 173.092 174.700 0.211 0.000 1.115 125 T CA -0.201 61.989 62.100 0.151 0.000 1.027 125 T CB 1.166 70.077 68.868 0.072 0.000 1.116 125 T HN 0.743 nan 8.240 nan 0.000 0.464 126 Y N 3.370 123.681 120.300 0.019 0.000 2.361 126 Y HA 0.661 5.210 4.550 -0.001 0.000 0.332 126 Y C 0.024 175.914 175.900 -0.017 0.000 1.101 126 Y CA -0.621 57.422 58.100 -0.096 0.000 1.137 126 Y CB 1.674 39.905 38.460 -0.382 0.000 1.207 126 Y HN 0.547 nan 8.280 nan 0.000 0.463 127 S N 7.811 123.089 115.700 -0.704 0.000 2.461 127 S HA 0.375 4.844 4.470 -0.001 0.000 0.322 127 S C -2.128 171.926 174.600 -0.910 0.000 1.063 127 S CA -1.707 56.172 58.200 -0.535 0.000 1.120 127 S CB 0.917 64.030 63.200 -0.145 0.000 0.968 127 S HN 0.656 nan 8.310 nan 0.000 0.467 128 P HA -0.042 nan 4.420 nan 0.000 0.215 128 P C 1.429 178.639 177.300 -0.151 0.000 1.153 128 P CA 1.279 64.243 63.100 -0.227 0.000 0.853 128 P CB 0.091 31.812 31.700 0.034 0.000 0.788 129 A N -0.738 122.005 122.820 -0.130 0.000 1.940 129 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 129 A C 1.984 179.527 177.584 -0.069 0.000 1.176 129 A CA 1.542 53.536 52.037 -0.072 0.000 0.631 129 A CB -1.495 17.470 19.000 -0.058 0.000 0.814 129 A HN 0.171 nan 8.150 nan 0.000 0.446 130 L N -1.295 119.862 121.223 -0.110 0.000 2.640 130 L HA 0.171 4.510 4.340 -0.001 0.000 0.230 130 L C 0.787 177.603 176.870 -0.090 0.000 1.123 130 L CA 0.208 55.006 54.840 -0.070 0.000 0.900 130 L CB -0.408 41.641 42.059 -0.017 0.000 1.146 130 L HN 0.630 nan 8.230 nan 0.000 0.484 131 N N 1.956 120.553 118.700 -0.170 0.000 2.705 131 N HA -0.241 4.498 4.740 -0.001 0.000 0.255 131 N C -0.084 175.415 175.510 -0.017 0.000 1.008 131 N CA 0.452 53.482 53.050 -0.033 0.000 0.742 131 N CB -0.266 38.302 38.487 0.135 0.000 0.906 131 N HN 0.358 nan 8.380 nan 0.000 0.541 132 K N 1.367 121.609 120.400 -0.263 0.000 2.482 132 K HA 0.364 4.683 4.320 -0.001 0.000 0.251 132 K C -0.750 175.732 176.600 -0.197 0.000 0.936 132 K CA -0.726 55.452 56.287 -0.182 0.000 0.791 132 K CB 1.382 33.730 32.500 -0.254 0.000 1.213 132 K HN 0.255 nan 8.250 nan 0.000 0.428 133 M N 4.779 124.320 119.600 -0.099 0.000 2.209 133 M HA 0.418 4.897 4.480 -0.001 0.000 0.355 133 M C -1.695 174.478 176.300 -0.212 0.000 1.171 133 M CA -0.488 54.801 55.300 -0.018 0.000 1.069 133 M CB 0.539 33.181 32.600 0.069 0.000 1.622 133 M HN 0.524 nan 8.290 nan 0.000 0.459 134 F N 4.945 124.880 119.950 -0.025 0.000 2.449 134 F HA 0.581 5.105 4.527 -0.004 0.000 0.342 134 F C -0.038 175.759 175.800 -0.005 0.000 1.127 134 F CA -0.643 57.339 58.000 -0.029 0.000 0.975 134 F CB 1.368 40.351 39.000 -0.028 0.000 1.146 134 F HN 0.780 nan 8.300 nan 0.000 0.444 135 C N 0.885 120.255 119.300 0.117 0.000 3.241 135 C HA 0.701 5.161 4.460 -0.001 0.000 0.312 135 C C -0.893 174.152 174.990 0.092 0.000 1.350 135 C CA -1.083 58.000 59.018 0.108 0.000 1.415 135 C CB 1.416 29.219 27.740 0.105 0.000 1.770 135 C HN 0.822 nan 8.230 nan 0.000 0.466 136 Q N 0.817 120.679 119.800 0.103 0.000 2.260 136 Q HA 0.480 4.819 4.340 -0.001 0.000 0.242 136 Q C -0.305 175.756 176.000 0.101 0.000 0.932 136 Q CA -0.510 55.347 55.803 0.091 0.000 0.891 136 Q CB 1.648 30.434 28.738 0.080 0.000 1.222 136 Q HN 0.758 nan 8.270 nan 0.000 0.453 137 L N 1.639 122.912 121.223 0.083 0.000 2.578 137 L HA -0.054 4.285 4.340 -0.001 0.000 0.279 137 L C 0.642 177.553 176.870 0.069 0.000 1.227 137 L CA 1.047 55.928 54.840 0.069 0.000 0.900 137 L CB 0.159 42.233 42.059 0.025 0.000 1.144 137 L HN 1.022 nan 8.230 nan 0.000 0.496 138 A N 2.453 125.319 122.820 0.076 0.000 3.420 138 A HA -0.226 4.093 4.320 -0.001 0.000 0.269 138 A C 0.719 178.351 177.584 0.081 0.000 1.122 138 A CA 1.496 53.573 52.037 0.066 0.000 1.023 138 A CB -1.711 17.310 19.000 0.035 0.000 1.099 138 A HN 0.662 nan 8.150 nan 0.000 0.860 139 K N 0.813 121.273 120.400 0.100 0.000 2.126 139 K HA 0.403 4.722 4.320 -0.001 0.000 0.257 139 K C 0.334 176.999 176.600 0.109 0.000 1.007 139 K CA 0.118 56.458 56.287 0.087 0.000 0.928 139 K CB 0.184 32.735 32.500 0.084 0.000 1.013 139 K HN 0.356 nan 8.250 nan 0.000 0.473 140 T N 1.434 116.020 114.554 0.054 0.000 2.867 140 T HA 0.047 4.396 4.350 -0.001 0.000 0.297 140 T C -0.003 174.770 174.700 0.120 0.000 0.989 140 T CA 0.053 62.171 62.100 0.030 0.000 1.159 140 T CB -0.236 68.543 68.868 -0.149 0.000 0.928 140 T HN 0.415 nan 8.240 nan 0.000 0.538 141 C N 7.555 126.997 119.300 0.236 0.000 2.362 141 C HA 0.368 4.827 4.460 -0.001 0.000 0.309 141 C C -2.311 172.902 174.990 0.372 0.000 1.110 141 C CA -1.849 57.366 59.018 0.328 0.000 1.485 141 C CB 0.016 28.049 27.740 0.487 0.000 1.949 141 C HN 0.632 nan 8.230 nan 0.000 0.419 142 P HA 0.245 nan 4.420 nan 0.000 0.271 142 P C -0.603 176.816 177.300 0.199 0.000 1.226 142 P CA 0.271 63.551 63.100 0.300 0.000 0.765 142 P CB 0.660 32.508 31.700 0.248 0.000 0.835 143 V N 5.107 125.093 119.914 0.120 0.000 2.483 143 V HA 0.254 4.373 4.120 -0.001 0.000 0.297 143 V C -0.001 176.024 176.094 -0.114 0.000 1.027 143 V CA -0.555 61.733 62.300 -0.019 0.000 0.855 143 V CB 1.610 33.593 31.823 0.268 0.000 0.995 143 V HN 0.446 nan 8.190 nan 0.000 0.424 144 Q N 4.720 124.374 119.800 -0.244 0.000 2.241 144 Q HA 0.678 5.017 4.340 -0.001 0.000 0.254 144 Q C -1.142 174.855 176.000 -0.006 0.000 0.917 144 Q CA -0.532 55.205 55.803 -0.111 0.000 0.919 144 Q CB 2.299 31.055 28.738 0.030 0.000 1.237 144 Q HN 0.599 nan 8.270 nan 0.000 0.434 145 L N 2.310 123.549 121.223 0.026 0.000 2.280 145 L HA 0.457 4.796 4.340 -0.001 0.000 0.287 145 L C -1.113 175.830 176.870 0.121 0.000 1.023 145 L CA -0.618 54.344 54.840 0.203 0.000 0.819 145 L CB 0.449 42.707 42.059 0.331 0.000 1.212 145 L HN 0.516 nan 8.230 nan 0.000 0.420 146 W N 3.964 125.274 121.300 0.017 0.000 2.529 146 W HA 0.652 5.311 4.660 -0.002 0.000 0.321 146 W C -0.341 176.233 176.519 0.091 0.000 1.047 146 W CA -0.687 56.672 57.345 0.022 0.000 1.216 146 W CB 1.913 31.341 29.460 -0.052 0.000 1.357 146 W HN 0.199 nan 8.180 nan 0.000 0.489 147 V N -0.628 119.456 119.914 0.283 0.000 3.007 147 V HA 0.526 4.645 4.120 -0.001 0.000 0.311 147 V C -0.134 176.073 176.094 0.188 0.000 1.120 147 V CA -0.854 61.588 62.300 0.237 0.000 0.980 147 V CB 2.543 34.477 31.823 0.184 0.000 1.033 147 V HN 0.526 nan 8.190 nan 0.000 0.429 148 D N 1.031 121.530 120.400 0.164 0.000 2.301 148 D HA 0.166 4.805 4.640 -0.001 0.000 0.206 148 D C 0.536 176.908 176.300 0.119 0.000 0.979 148 D CA 0.982 55.058 54.000 0.126 0.000 0.874 148 D CB 0.687 41.543 40.800 0.093 0.000 0.968 148 D HN 0.643 nan 8.370 nan 0.000 0.510 149 S N -0.443 115.354 115.700 0.162 0.000 2.536 149 S HA 0.350 4.819 4.470 -0.001 0.000 0.287 149 S C -0.349 174.354 174.600 0.172 0.000 1.101 149 S CA -0.746 57.565 58.200 0.184 0.000 0.950 149 S CB 2.517 65.863 63.200 0.242 0.000 1.056 149 S HN -0.148 nan 8.310 nan 0.000 0.481 150 T N 4.804 119.415 114.554 0.095 0.000 2.799 150 T HA 0.272 4.622 4.350 -0.001 0.000 0.296 150 T C -2.268 172.322 174.700 -0.184 0.000 0.947 150 T CA -0.523 61.583 62.100 0.010 0.000 1.141 150 T CB -0.031 68.866 68.868 0.048 0.000 0.891 150 T HN 0.280 nan 8.240 nan 0.000 0.533 151 P HA 0.244 nan 4.420 nan 0.000 0.272 151 P C -2.312 174.743 177.300 -0.408 0.000 1.223 151 P CA -1.274 61.256 63.100 -0.949 0.000 0.784 151 P CB -0.218 30.797 31.700 -1.142 0.000 0.923 152 P HA 0.063 nan 4.420 nan 0.000 0.269 152 P C -2.234 175.018 177.300 -0.081 0.000 1.217 152 P CA -0.766 62.262 63.100 -0.119 0.000 0.783 152 P CB -0.966 30.693 31.700 -0.067 0.000 0.898 153 P HA 0.043 nan 4.420 nan 0.000 0.271 153 P C 0.680 177.967 177.300 -0.022 0.000 1.218 153 P CA 0.603 63.693 63.100 -0.016 0.000 0.780 153 P CB 0.424 32.116 31.700 -0.013 0.000 0.901 154 G N 1.281 110.074 108.800 -0.013 0.000 2.195 154 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.246 154 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.246 154 G C 0.353 175.238 174.900 -0.025 0.000 0.984 154 G CA 0.108 45.197 45.100 -0.018 0.000 0.633 154 G HN 0.666 nan 8.290 nan 0.000 0.525 155 T N 2.181 116.714 114.554 -0.035 0.000 2.932 155 T HA 0.509 4.858 4.350 -0.001 0.000 0.312 155 T C 0.675 175.367 174.700 -0.014 0.000 1.071 155 T CA 0.342 62.395 62.100 -0.078 0.000 1.128 155 T CB 0.651 69.392 68.868 -0.212 0.000 0.984 155 T HN 0.488 nan 8.240 nan 0.000 0.549 156 R N 1.006 121.478 120.500 -0.047 0.000 2.837 156 R HA 0.691 5.030 4.340 -0.001 0.000 0.271 156 R C -1.493 174.786 176.300 -0.034 0.000 0.993 156 R CA -0.962 55.129 56.100 -0.016 0.000 0.931 156 R CB 1.861 32.148 30.300 -0.023 0.000 1.206 156 R HN 0.336 nan 8.270 nan 0.000 0.474 157 V N 1.766 121.684 119.914 0.006 0.000 2.409 157 V HA 0.483 4.602 4.120 -0.001 0.000 0.291 157 V C -0.082 176.043 176.094 0.051 0.000 1.020 157 V CA -0.825 61.490 62.300 0.025 0.000 0.848 157 V CB 1.586 33.465 31.823 0.093 0.000 0.990 157 V HN 0.620 nan 8.190 nan 0.000 0.430 158 R N 2.973 123.505 120.500 0.054 0.000 2.711 158 R HA 0.862 5.201 4.340 -0.001 0.000 0.284 158 R C -0.768 175.581 176.300 0.082 0.000 0.968 158 R CA -0.402 55.731 56.100 0.056 0.000 0.924 158 R CB 1.968 32.282 30.300 0.023 0.000 1.162 158 R HN 0.849 nan 8.270 nan 0.000 0.465 159 A N 4.592 127.443 122.820 0.052 0.000 2.371 159 A HA 0.667 4.986 4.320 -0.001 0.000 0.311 159 A C -1.137 176.410 177.584 -0.061 0.000 1.068 159 A CA -0.766 51.248 52.037 -0.039 0.000 0.744 159 A CB 1.665 20.543 19.000 -0.203 0.000 1.239 159 A HN 0.792 nan 8.150 nan 0.000 0.435 160 M N 2.229 121.774 119.600 -0.091 0.000 2.470 160 M HA 0.688 5.167 4.480 -0.001 0.000 0.285 160 M C -1.296 174.929 176.300 -0.125 0.000 1.213 160 M CA -0.495 54.753 55.300 -0.087 0.000 0.901 160 M CB 2.040 34.606 32.600 -0.056 0.000 1.718 160 M HN 1.032 nan 8.290 nan 0.000 0.469 161 A N 4.341 127.081 122.820 -0.134 0.000 2.325 161 A HA 0.931 5.250 4.320 -0.001 0.000 0.333 161 A C -0.983 176.480 177.584 -0.202 0.000 1.155 161 A CA -0.748 51.189 52.037 -0.167 0.000 0.814 161 A CB 0.838 19.748 19.000 -0.149 0.000 1.206 161 A HN 0.973 nan 8.150 nan 0.000 0.482 162 I N -2.252 118.187 120.570 -0.219 0.000 2.913 162 I HA 0.563 4.732 4.170 -0.001 0.000 0.302 162 I C -1.423 174.565 176.117 -0.216 0.000 1.246 162 I CA -1.026 60.154 61.300 -0.201 0.000 1.010 162 I CB 1.658 39.607 38.000 -0.085 0.000 1.259 162 I HN 0.611 nan 8.210 nan 0.000 0.434 163 Y N 2.837 123.135 120.300 -0.003 0.000 2.425 163 Y HA 0.168 4.716 4.550 -0.002 0.000 0.331 163 Y C 1.556 177.464 175.900 0.013 0.000 1.157 163 Y CA 0.102 58.214 58.100 0.020 0.000 1.372 163 Y CB 1.218 39.723 38.460 0.075 0.000 1.253 163 Y HN 0.655 nan 8.280 nan 0.000 0.536 164 K N 1.823 122.328 120.400 0.176 0.000 2.103 164 K HA -0.105 4.214 4.320 -0.001 0.000 0.204 164 K C -0.132 176.514 176.600 0.077 0.000 1.052 164 K CA 0.821 57.158 56.287 0.085 0.000 0.945 164 K CB 0.125 32.654 32.500 0.049 0.000 0.722 164 K HN 0.719 nan 8.250 nan 0.000 0.443 165 Q N 0.968 120.827 119.800 0.099 0.000 2.297 165 Q HA -0.011 4.329 4.340 -0.001 0.000 0.267 165 Q C 1.010 176.999 176.000 -0.019 0.000 1.006 165 Q CA 0.002 55.810 55.803 0.008 0.000 0.896 165 Q CB 1.395 30.103 28.738 -0.050 0.000 1.186 165 Q HN 0.305 nan 8.270 nan 0.000 0.392 166 S N 2.128 117.802 115.700 -0.044 0.000 2.440 166 S HA -0.213 4.256 4.470 -0.001 0.000 0.238 166 S C 1.370 175.927 174.600 -0.071 0.000 1.010 166 S CA 1.204 59.383 58.200 -0.036 0.000 0.972 166 S CB -0.007 63.172 63.200 -0.034 0.000 0.774 166 S HN 0.757 nan 8.310 nan 0.000 0.501 167 Q N 0.415 120.102 119.800 -0.189 0.000 2.365 167 Q HA 0.106 4.446 4.340 -0.001 0.000 0.203 167 Q C 0.271 176.129 176.000 -0.236 0.000 0.929 167 Q CA 0.778 56.433 55.803 -0.247 0.000 0.948 167 Q CB -0.713 27.817 28.738 -0.347 0.000 1.043 167 Q HN 0.907 nan 8.270 nan 0.000 0.505 168 H N -1.283 117.767 119.070 -0.032 0.000 3.398 168 H HA 0.304 4.860 4.556 -0.001 0.000 0.260 168 H C 1.471 176.850 175.328 0.084 0.000 1.189 168 H CA -0.140 55.866 56.048 -0.071 0.000 1.145 168 H CB 0.636 30.228 29.762 -0.282 0.000 1.599 168 H HN 0.034 nan 8.280 nan 0.000 0.615 169 M N 1.214 120.924 119.600 0.184 0.000 2.195 169 M HA -0.157 4.322 4.480 -0.001 0.000 0.260 169 M C 2.158 178.540 176.300 0.137 0.000 1.066 169 M CA 2.012 57.409 55.300 0.162 0.000 1.089 169 M CB 0.080 32.729 32.600 0.081 0.000 1.377 169 M HN 0.336 nan 8.290 nan 0.000 0.411 170 T N -2.719 111.902 114.554 0.113 0.000 3.085 170 T HA -0.010 4.339 4.350 -0.001 0.000 0.263 170 T C 0.629 175.395 174.700 0.110 0.000 1.127 170 T CA 0.106 62.260 62.100 0.089 0.000 1.103 170 T CB -0.304 68.603 68.868 0.065 0.000 0.921 170 T HN 0.462 nan 8.240 nan 0.000 0.510 171 E N 1.531 121.828 120.200 0.162 0.000 2.259 171 E HA 0.347 4.696 4.350 -0.001 0.000 0.281 171 E C -0.704 176.013 176.600 0.196 0.000 1.037 171 E CA -0.587 55.914 56.400 0.168 0.000 0.854 171 E CB 1.036 30.822 29.700 0.144 0.000 1.051 171 E HN 0.109 nan 8.360 nan 0.000 0.409 172 V N 4.961 124.928 119.914 0.088 0.000 2.585 172 V HA -0.031 4.088 4.120 -0.001 0.000 0.296 172 V C 0.221 176.288 176.094 -0.045 0.000 1.035 172 V CA -0.179 62.104 62.300 -0.028 0.000 1.084 172 V CB 1.105 32.868 31.823 -0.101 0.000 0.953 172 V HN 0.473 nan 8.190 nan 0.000 0.483 173 V N 7.676 127.470 119.914 -0.201 0.000 2.455 173 V HA 0.460 4.580 4.120 -0.001 0.000 0.273 173 V C 0.416 176.416 176.094 -0.157 0.000 1.045 173 V CA -0.106 62.032 62.300 -0.272 0.000 0.976 173 V CB 0.587 32.116 31.823 -0.490 0.000 0.993 173 V HN 1.074 nan 8.190 nan 0.000 0.475 174 R N 3.922 124.409 120.500 -0.021 0.000 2.781 174 R HA 0.678 5.018 4.340 -0.001 0.000 0.269 174 R C -0.815 175.554 176.300 0.115 0.000 1.025 174 R CA -1.212 54.940 56.100 0.086 0.000 0.914 174 R CB 1.707 32.077 30.300 0.118 0.000 1.236 174 R HN 0.439 nan 8.270 nan 0.000 0.465 175 R N 0.333 120.918 120.500 0.143 0.000 2.694 175 R HA 0.180 4.520 4.340 -0.001 0.000 0.268 175 R C 0.425 176.808 176.300 0.139 0.000 1.061 175 R CA -0.151 56.030 56.100 0.136 0.000 1.133 175 R CB 0.257 30.633 30.300 0.127 0.000 1.020 175 R HN 0.799 nan 8.270 nan 0.000 0.475 176 C N 0.814 120.213 119.300 0.165 0.000 2.639 176 C HA 0.253 4.712 4.460 -0.001 0.000 0.360 176 C C -1.175 173.885 174.990 0.116 0.000 1.351 176 C CA -1.605 57.497 59.018 0.140 0.000 2.408 176 C CB 0.558 28.396 27.740 0.164 0.000 2.517 176 C HN 0.595 nan 8.230 nan 0.000 0.696 177 P HA -0.183 nan 4.420 nan 0.000 0.215 177 P C 1.520 178.864 177.300 0.073 0.000 1.157 177 P CA 2.309 65.452 63.100 0.071 0.000 0.874 177 P CB -0.310 31.425 31.700 0.059 0.000 0.790 178 H N -0.883 118.172 119.070 -0.026 0.000 2.267 178 H HA -0.179 4.380 4.556 0.006 0.000 0.297 178 H C 1.894 177.166 175.328 -0.095 0.000 1.080 178 H CA 2.087 58.078 56.048 -0.095 0.000 1.278 178 H CB -1.051 28.597 29.762 -0.189 0.000 1.365 178 H HN 0.252 nan 8.280 nan 0.000 0.489 179 H N -0.692 118.234 119.070 -0.240 0.000 2.428 179 H HA -0.024 4.531 4.556 -0.001 0.000 0.296 179 H C 2.331 177.577 175.328 -0.138 0.000 1.062 179 H CA 0.956 56.840 56.048 -0.273 0.000 1.350 179 H CB 0.185 29.887 29.762 -0.100 0.000 1.403 179 H HN 0.573 nan 8.280 nan 0.000 0.533 180 E N 1.152 121.382 120.200 0.050 0.000 2.077 180 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 180 E C 2.121 178.716 176.600 -0.008 0.000 0.989 180 E CA 0.823 57.242 56.400 0.032 0.000 0.800 180 E CB 0.115 29.843 29.700 0.048 0.000 0.746 180 E HN 0.343 nan 8.360 nan 0.000 0.452 181 R N -0.190 120.294 120.500 -0.026 0.000 2.246 181 R HA 0.063 4.402 4.340 -0.001 0.000 0.199 181 R C 0.621 176.888 176.300 -0.056 0.000 0.984 181 R CA -0.025 56.058 56.100 -0.029 0.000 1.015 181 R CB -0.076 30.222 30.300 -0.004 0.000 0.930 181 R HN 0.199 nan 8.270 nan 0.000 0.475 182 C N 1.373 120.598 119.300 -0.126 0.000 2.657 182 C HA 0.080 4.539 4.460 -0.001 0.000 0.420 182 C C 0.696 175.654 174.990 -0.052 0.000 1.323 182 C CA -0.077 58.859 59.018 -0.135 0.000 1.894 182 C CB 0.327 27.917 27.740 -0.250 0.000 2.681 182 C HN 0.353 nan 8.230 nan 0.000 0.613 183 S N 3.623 119.306 115.700 -0.028 0.000 3.869 183 S HA 0.159 4.628 4.470 -0.001 0.000 0.241 183 S C 0.244 174.839 174.600 -0.008 0.000 1.363 183 S CA -0.132 58.058 58.200 -0.016 0.000 0.894 183 S CB -0.284 62.911 63.200 -0.008 0.000 1.519 183 S HN 0.899 nan 8.310 nan 0.000 0.470 184 D N -0.506 119.887 120.400 -0.012 0.000 2.513 184 D HA 0.087 4.726 4.640 -0.001 0.000 0.222 184 D C 0.461 176.747 176.300 -0.022 0.000 1.210 184 D CA -0.335 53.661 54.000 -0.006 0.000 0.825 184 D CB -0.044 40.761 40.800 0.007 0.000 1.037 184 D HN 0.290 nan 8.370 nan 0.000 0.506 185 S N 1.029 116.708 115.700 -0.035 0.000 2.552 185 S HA 0.044 4.514 4.470 -0.001 0.000 0.289 185 S C 0.684 175.256 174.600 -0.046 0.000 1.304 185 S CA 0.047 58.214 58.200 -0.056 0.000 1.063 185 S CB 0.520 63.682 63.200 -0.063 0.000 0.848 185 S HN 0.332 nan 8.310 nan 0.000 0.499 186 D N 2.450 122.816 120.400 -0.056 0.000 2.368 186 D HA 0.227 4.866 4.640 -0.001 0.000 0.218 186 D C 1.290 177.565 176.300 -0.041 0.000 1.112 186 D CA 0.471 54.450 54.000 -0.035 0.000 0.834 186 D CB -0.538 40.251 40.800 -0.018 0.000 0.953 186 D HN 0.872 nan 8.370 nan 0.000 0.505 187 G N 0.345 109.108 108.800 -0.062 0.000 2.234 187 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.260 187 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.260 187 G C 0.846 175.703 174.900 -0.071 0.000 0.987 187 G CA 0.699 45.764 45.100 -0.058 0.000 0.625 187 G HN 0.432 nan 8.290 nan 0.000 0.532 188 L N -0.133 121.037 121.223 -0.089 0.000 2.435 188 L HA 0.594 4.933 4.340 -0.001 0.000 0.195 188 L C 1.922 178.601 176.870 -0.319 0.000 1.072 188 L CA 0.570 55.360 54.840 -0.083 0.000 0.833 188 L CB -0.363 41.730 42.059 0.056 0.000 1.081 188 L HN 0.373 nan 8.230 nan 0.000 0.485 189 A N 1.029 123.525 122.820 -0.540 0.000 2.425 189 A HA 0.432 4.751 4.320 -0.001 0.000 0.249 189 A C -2.312 174.839 177.584 -0.721 0.000 1.084 189 A CA -0.911 50.437 52.037 -1.148 0.000 0.781 189 A CB -0.460 18.038 19.000 -0.837 0.000 1.019 189 A HN -0.034 nan 8.150 nan 0.000 0.490 190 P HA 0.162 nan 4.420 nan 0.000 0.271 190 P C -1.773 175.320 177.300 -0.346 0.000 1.218 190 P CA -1.162 61.617 63.100 -0.535 0.000 0.780 190 P CB 0.386 31.654 31.700 -0.719 0.000 0.901 191 P HA -0.150 nan 4.420 nan 0.000 0.222 191 P C 0.895 178.175 177.300 -0.034 0.000 1.147 191 P CA 1.555 64.593 63.100 -0.102 0.000 0.790 191 P CB 0.225 31.882 31.700 -0.071 0.000 0.780 192 Q N -1.410 118.380 119.800 -0.017 0.000 2.331 192 Q HA -0.020 4.320 4.340 -0.001 0.000 0.203 192 Q C 0.728 176.832 176.000 0.174 0.000 0.944 192 Q CA 0.199 56.056 55.803 0.090 0.000 0.892 192 Q CB -0.218 28.598 28.738 0.129 0.000 0.983 192 Q HN 0.587 nan 8.270 nan 0.000 0.482 193 H N 0.688 119.684 119.070 -0.124 0.000 2.886 193 H HA -0.037 4.518 4.556 -0.002 0.000 0.329 193 H C 0.989 176.342 175.328 0.041 0.000 1.044 193 H CA -0.543 55.495 56.048 -0.017 0.000 1.456 193 H CB 1.381 31.105 29.762 -0.064 0.000 1.464 193 H HN 0.101 nan 8.280 nan 0.000 0.573 194 L N 5.039 126.352 121.223 0.150 0.000 2.044 194 L HA 0.069 4.408 4.340 -0.001 0.000 0.205 194 L C 0.494 177.379 176.870 0.024 0.000 1.075 194 L CA 1.523 56.413 54.840 0.083 0.000 0.747 194 L CB 0.186 42.284 42.059 0.066 0.000 0.903 194 L HN 0.472 nan 8.230 nan 0.000 0.435 195 I N 1.057 121.628 120.570 0.001 0.000 2.331 195 I HA 0.303 4.472 4.170 -0.001 0.000 0.292 195 I C -0.006 176.205 176.117 0.157 0.000 0.998 195 I CA -0.329 60.906 61.300 -0.109 0.000 1.267 195 I CB 0.931 38.796 38.000 -0.224 0.000 1.386 195 I HN 0.144 nan 8.210 nan 0.000 0.476 196 R N 4.281 124.868 120.500 0.145 0.000 2.892 196 R HA 0.809 5.148 4.340 -0.001 0.000 0.265 196 R C -1.361 175.090 176.300 0.252 0.000 1.025 196 R CA -1.025 55.268 56.100 0.320 0.000 0.982 196 R CB 2.702 33.129 30.300 0.211 0.000 1.185 196 R HN 0.291 nan 8.270 nan 0.000 0.484 197 V N 1.718 121.760 119.914 0.213 0.000 2.540 197 V HA 0.234 4.353 4.120 -0.001 0.000 0.302 197 V C -0.352 175.782 176.094 0.066 0.000 1.035 197 V CA -0.699 61.635 62.300 0.058 0.000 0.873 197 V CB 1.715 33.492 31.823 -0.075 0.000 0.992 197 V HN 0.815 nan 8.190 nan 0.000 0.428 198 E N 2.722 122.950 120.200 0.047 0.000 2.222 198 E HA 0.686 5.036 4.350 -0.001 0.000 0.267 198 E C 0.671 177.296 176.600 0.041 0.000 0.963 198 E CA -0.369 56.063 56.400 0.054 0.000 0.837 198 E CB 1.620 31.354 29.700 0.056 0.000 1.183 198 E HN 1.008 nan 8.360 nan 0.000 0.403 199 G N 1.777 110.597 108.800 0.033 0.000 2.221 199 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.265 199 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.265 199 G C -0.444 174.451 174.900 -0.008 0.000 1.041 199 G CA 0.364 45.477 45.100 0.023 0.000 0.807 199 G HN 0.581 nan 8.290 nan 0.000 0.502 200 N N -0.559 118.133 118.700 -0.014 0.000 2.594 200 N HA 0.326 5.066 4.740 -0.001 0.000 0.280 200 N C 0.973 176.472 175.510 -0.017 0.000 1.156 200 N CA -0.701 52.328 53.050 -0.036 0.000 0.831 200 N CB 0.946 39.391 38.487 -0.069 0.000 1.379 200 N HN -0.056 nan 8.380 nan 0.000 0.536 201 L N 2.441 123.655 121.223 -0.015 0.000 2.622 201 L HA 0.123 4.462 4.340 -0.001 0.000 0.233 201 L C 1.706 178.571 176.870 -0.007 0.000 1.156 201 L CA 0.948 55.786 54.840 -0.004 0.000 0.866 201 L CB -0.105 41.950 42.059 -0.008 0.000 0.980 201 L HN 0.334 nan 8.230 nan 0.000 0.448 202 R N -1.217 119.269 120.500 -0.024 0.000 2.427 202 R HA 0.219 4.558 4.340 -0.001 0.000 0.262 202 R C 0.201 176.478 176.300 -0.038 0.000 0.943 202 R CA -0.243 55.840 56.100 -0.028 0.000 1.081 202 R CB 0.457 30.733 30.300 -0.040 0.000 1.166 202 R HN 0.082 nan 8.270 nan 0.000 0.534 203 V N 1.624 121.516 119.914 -0.037 0.000 2.843 203 V HA 0.014 4.133 4.120 -0.001 0.000 0.305 203 V C -0.069 175.976 176.094 -0.082 0.000 1.065 203 V CA 0.332 62.579 62.300 -0.089 0.000 1.116 203 V CB 1.234 33.014 31.823 -0.070 0.000 0.968 203 V HN 0.294 nan 8.190 nan 0.000 0.487 204 E N 4.662 124.747 120.200 -0.192 0.000 2.272 204 E HA 0.435 4.784 4.350 -0.001 0.000 0.269 204 E C -2.020 174.432 176.600 -0.246 0.000 0.877 204 E CA -0.679 55.657 56.400 -0.106 0.000 0.755 204 E CB 1.707 31.376 29.700 -0.052 0.000 1.192 204 E HN 0.709 nan 8.360 nan 0.000 0.422 205 Y N 2.474 122.777 120.300 0.003 0.000 2.409 205 Y HA 0.536 5.085 4.550 -0.001 0.000 0.339 205 Y C -0.430 175.508 175.900 0.062 0.000 1.033 205 Y CA -0.888 57.227 58.100 0.026 0.000 1.094 205 Y CB 1.769 40.142 38.460 -0.145 0.000 1.210 205 Y HN 0.451 nan 8.280 nan 0.000 0.456 206 L N 2.802 124.218 121.223 0.322 0.000 2.408 206 L HA 0.597 4.937 4.340 -0.001 0.000 0.268 206 L C -1.699 175.363 176.870 0.320 0.000 0.986 206 L CA -0.532 54.452 54.840 0.240 0.000 0.820 206 L CB 1.833 43.978 42.059 0.142 0.000 1.303 206 L HN 0.505 nan 8.230 nan 0.000 0.411 207 D N 3.447 124.004 120.400 0.261 0.000 2.441 207 D HA 0.210 4.850 4.640 -0.001 0.000 0.231 207 D C -0.796 175.633 176.300 0.216 0.000 1.073 207 D CA -0.039 54.150 54.000 0.315 0.000 0.850 207 D CB 1.163 42.131 40.800 0.280 0.000 1.062 207 D HN 0.501 nan 8.370 nan 0.000 0.524 208 D N 1.538 122.040 120.400 0.169 0.000 2.487 208 D HA -0.058 4.581 4.640 -0.001 0.000 0.243 208 D C 1.435 177.750 176.300 0.024 0.000 1.154 208 D CA 0.047 54.082 54.000 0.058 0.000 0.876 208 D CB 0.975 41.767 40.800 -0.012 0.000 1.161 208 D HN 0.457 nan 8.370 nan 0.000 0.478 209 R N 3.071 123.570 120.500 -0.002 0.000 2.189 209 R HA -0.116 4.223 4.340 -0.001 0.000 0.223 209 R C 0.825 176.985 176.300 -0.234 0.000 1.092 209 R CA 1.243 57.341 56.100 -0.004 0.000 0.989 209 R CB -0.128 30.185 30.300 0.021 0.000 0.876 209 R HN 0.402 nan 8.270 nan 0.000 0.457 210 N N 0.042 118.524 118.700 -0.363 0.000 2.511 210 N HA -0.060 4.679 4.740 -0.001 0.000 0.190 210 N C 1.374 176.356 175.510 -0.881 0.000 1.037 210 N CA 1.046 53.781 53.050 -0.525 0.000 0.895 210 N CB 0.317 38.652 38.487 -0.253 0.000 1.149 210 N HN 0.299 nan 8.380 nan 0.000 0.437 211 T N -2.048 112.170 114.554 -0.560 0.000 3.067 211 T HA 0.077 4.426 4.350 -0.001 0.000 0.257 211 T C 0.312 174.837 174.700 -0.291 0.000 1.105 211 T CA 0.177 62.039 62.100 -0.396 0.000 1.104 211 T CB -0.305 68.467 68.868 -0.160 0.000 0.925 211 T HN 0.205 nan 8.240 nan 0.000 0.498 212 F N -0.618 119.344 119.950 0.019 0.000 2.871 212 F HA -0.133 4.393 4.527 -0.001 0.000 0.326 212 F C 0.564 176.347 175.800 -0.029 0.000 0.675 212 F CA -0.411 57.605 58.000 0.027 0.000 1.188 212 F CB -2.338 36.671 39.000 0.015 0.000 1.567 212 F HN 0.195 nan 8.300 nan 0.000 0.325 213 R N 0.926 121.461 120.500 0.059 0.000 2.594 213 R HA 0.386 4.725 4.340 -0.001 0.000 0.272 213 R C 0.180 176.499 176.300 0.032 0.000 1.074 213 R CA 0.011 56.080 56.100 -0.052 0.000 1.105 213 R CB 0.250 30.523 30.300 -0.046 0.000 1.008 213 R HN 0.074 nan 8.270 nan 0.000 0.472 214 H N -0.160 118.836 119.070 -0.124 0.000 2.472 214 H HA 0.552 5.107 4.556 -0.002 0.000 0.335 214 H C -0.126 175.080 175.328 -0.204 0.000 1.136 214 H CA -0.696 55.163 56.048 -0.315 0.000 1.264 214 H CB 1.578 30.805 29.762 -0.892 0.000 1.486 214 H HN 0.685 nan 8.280 nan 0.000 0.517 215 S N 0.530 116.269 115.700 0.065 0.000 2.565 215 S HA 0.510 4.979 4.470 -0.001 0.000 0.269 215 S C -1.232 173.449 174.600 0.134 0.000 1.153 215 S CA -0.892 57.351 58.200 0.071 0.000 0.835 215 S CB 1.734 64.959 63.200 0.041 0.000 1.122 215 S HN 0.459 nan 8.310 nan 0.000 0.462 216 V N 1.325 121.256 119.914 0.028 0.000 2.588 216 V HA 0.906 5.025 4.120 -0.001 0.000 0.304 216 V C -1.091 174.941 176.094 -0.104 0.000 1.042 216 V CA -0.424 61.775 62.300 -0.169 0.000 0.877 216 V CB 1.465 33.120 31.823 -0.280 0.000 0.996 216 V HN 1.255 nan 8.190 nan 0.000 0.425 217 V N 7.272 127.089 119.914 -0.162 0.000 2.876 217 V HA 0.903 5.022 4.120 -0.001 0.000 0.312 217 V C -0.894 175.140 176.094 -0.100 0.000 1.085 217 V CA 0.202 62.456 62.300 -0.075 0.000 0.945 217 V CB 2.320 34.117 31.823 -0.042 0.000 1.017 217 V HN 1.364 nan 8.190 nan 0.000 0.428 218 V N 3.359 123.238 119.914 -0.059 0.000 3.040 218 V HA 0.806 4.925 4.120 -0.001 0.000 0.312 218 V C -2.933 173.135 176.094 -0.043 0.000 1.115 218 V CA -2.703 59.555 62.300 -0.070 0.000 0.998 218 V CB 1.806 33.572 31.823 -0.095 0.000 1.042 218 V HN 0.740 nan 8.190 nan 0.000 0.433 219 P HA 0.191 nan 4.420 nan 0.000 0.269 219 P C -1.323 175.961 177.300 -0.026 0.000 1.209 219 P CA 0.208 63.289 63.100 -0.031 0.000 0.776 219 P CB 0.058 31.729 31.700 -0.049 0.000 0.876 220 Y N 2.672 122.909 120.300 -0.106 0.000 2.335 220 Y HA 0.225 4.774 4.550 -0.002 0.000 0.331 220 Y C 0.090 175.921 175.900 -0.115 0.000 1.094 220 Y CA 0.233 58.261 58.100 -0.120 0.000 1.253 220 Y CB 0.553 38.923 38.460 -0.150 0.000 1.203 220 Y HN 0.289 nan 8.280 nan 0.000 0.508 221 E N 7.943 127.604 120.200 -0.899 0.000 2.210 221 E HA 0.340 4.689 4.350 -0.001 0.000 0.266 221 E C -2.616 173.417 176.600 -0.946 0.000 0.883 221 E CA -2.361 53.628 56.400 -0.685 0.000 0.761 221 E CB 1.633 31.096 29.700 -0.393 0.000 1.156 221 E HN 0.538 nan 8.360 nan 0.000 0.412 222 P HA 0.126 nan 4.420 nan 0.000 0.270 222 P C -2.411 174.720 177.300 -0.281 0.000 1.223 222 P CA -0.863 62.044 63.100 -0.321 0.000 0.785 222 P CB -0.143 31.484 31.700 -0.121 0.000 0.923 223 P HA 0.078 nan 4.420 nan 0.000 0.272 223 P C 0.005 177.209 177.300 -0.160 0.000 1.223 223 P CA 0.097 63.074 63.100 -0.204 0.000 0.784 223 P CB 0.414 31.994 31.700 -0.200 0.000 0.923 224 E N 0.070 120.177 120.200 -0.155 0.000 2.416 224 E HA 0.101 4.450 4.350 -0.001 0.000 0.254 224 E C -0.074 176.470 176.600 -0.094 0.000 1.241 224 E CA -0.441 55.889 56.400 -0.117 0.000 0.969 224 E CB 0.409 30.044 29.700 -0.108 0.000 0.999 224 E HN 0.298 nan 8.360 nan 0.000 0.481 225 V N -1.028 118.843 119.914 -0.072 0.000 2.529 225 V HA 0.366 4.485 4.120 -0.001 0.000 0.292 225 V C 1.024 177.086 176.094 -0.053 0.000 1.028 225 V CA 0.535 62.802 62.300 -0.055 0.000 1.074 225 V CB 0.025 31.822 31.823 -0.043 0.000 0.958 225 V HN 0.940 nan 8.190 nan 0.000 0.481 226 G N 2.772 111.543 108.800 -0.048 0.000 2.199 226 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.254 226 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.254 226 G C 0.470 175.334 174.900 -0.059 0.000 0.982 226 G CA 0.415 45.490 45.100 -0.042 0.000 0.632 226 G HN 1.532 nan 8.290 nan 0.000 0.529 227 S N -0.367 115.280 115.700 -0.089 0.000 2.617 227 S HA 0.589 5.058 4.470 -0.001 0.000 0.283 227 S C 0.681 175.172 174.600 -0.182 0.000 1.189 227 S CA 0.410 58.529 58.200 -0.135 0.000 1.036 227 S CB 1.244 64.351 63.200 -0.154 0.000 1.014 227 S HN 0.192 nan 8.310 nan 0.000 0.522 228 D N 0.541 120.768 120.400 -0.289 0.000 2.441 228 D HA 0.234 4.873 4.640 -0.001 0.000 0.210 228 D C 0.018 175.873 176.300 -0.742 0.000 1.102 228 D CA 0.137 53.891 54.000 -0.410 0.000 0.840 228 D CB 0.436 41.018 40.800 -0.364 0.000 0.990 228 D HN 0.628 nan 8.370 nan 0.000 0.505 229 C N -1.830 117.020 119.300 -0.750 0.000 3.241 229 C HA 0.771 5.230 4.460 -0.001 0.000 0.312 229 C C -0.357 174.359 174.990 -0.458 0.000 1.350 229 C CA -0.843 57.679 59.018 -0.825 0.000 1.415 229 C CB 1.418 28.247 27.740 -1.518 0.000 1.770 229 C HN -0.033 nan 8.230 nan 0.000 0.466 230 T N 2.196 116.547 114.554 -0.339 0.000 2.795 230 T HA 0.623 4.972 4.350 -0.001 0.000 0.282 230 T C -0.047 174.510 174.700 -0.238 0.000 0.980 230 T CA 0.103 62.039 62.100 -0.274 0.000 1.012 230 T CB 1.253 69.957 68.868 -0.273 0.000 0.936 230 T HN 0.867 nan 8.240 nan 0.000 0.457 231 T N 3.878 118.273 114.554 -0.265 0.000 2.794 231 T HA 0.586 4.935 4.350 -0.001 0.000 0.280 231 T C -0.088 174.379 174.700 -0.388 0.000 0.987 231 T CA -0.491 61.436 62.100 -0.288 0.000 0.993 231 T CB 0.521 69.208 68.868 -0.300 0.000 0.939 231 T HN 0.407 nan 8.240 nan 0.000 0.449 232 I N 3.196 123.552 120.570 -0.358 0.000 2.433 232 I HA 0.304 4.473 4.170 -0.001 0.000 0.292 232 I C -0.331 175.505 176.117 -0.469 0.000 1.001 232 I CA -1.006 60.012 61.300 -0.471 0.000 1.119 232 I CB 1.424 39.117 38.000 -0.512 0.000 1.289 232 I HN 0.523 nan 8.210 nan 0.000 0.438 233 H N 6.196 125.084 119.070 -0.303 0.000 2.641 233 H HA 0.337 4.892 4.556 -0.001 0.000 0.295 233 H C -0.987 174.226 175.328 -0.191 0.000 1.070 233 H CA -0.323 55.629 56.048 -0.160 0.000 1.257 233 H CB 0.424 30.143 29.762 -0.073 0.000 1.393 233 H HN 0.325 nan 8.280 nan 0.000 0.464 234 Y N 1.488 121.907 120.300 0.199 0.000 2.403 234 Y HA 0.258 4.807 4.550 -0.002 0.000 0.323 234 Y C 0.737 176.694 175.900 0.095 0.000 1.226 234 Y CA -0.470 57.691 58.100 0.100 0.000 1.235 234 Y CB 1.261 39.777 38.460 0.092 0.000 1.248 234 Y HN 0.492 nan 8.280 nan 0.000 0.489 235 N N 0.517 119.315 118.700 0.163 0.000 2.310 235 N HA 0.311 5.050 4.740 -0.001 0.000 0.292 235 N C -2.091 173.395 175.510 -0.039 0.000 1.049 235 N CA -0.786 52.341 53.050 0.127 0.000 0.849 235 N CB 1.551 40.097 38.487 0.099 0.000 1.532 235 N HN 0.407 nan 8.380 nan 0.000 0.479 236 Y N 1.905 122.271 120.300 0.110 0.000 2.353 236 Y HA 0.263 4.812 4.550 -0.002 0.000 0.340 236 Y C 0.690 176.594 175.900 0.005 0.000 0.972 236 Y CA -0.772 57.366 58.100 0.063 0.000 1.157 236 Y CB 1.081 39.573 38.460 0.053 0.000 1.157 236 Y HN 0.448 nan 8.280 nan 0.000 0.495 237 M N 2.348 121.982 119.600 0.056 0.000 2.608 237 M HA 0.178 4.657 4.480 -0.001 0.000 0.224 237 M C -0.623 175.541 176.300 -0.226 0.000 1.204 237 M CA 0.206 55.467 55.300 -0.065 0.000 0.984 237 M CB -0.961 31.610 32.600 -0.048 0.000 1.691 237 M HN 0.533 nan 8.290 nan 0.000 0.469 238 C N 0.364 119.594 119.300 -0.117 0.000 3.082 238 C HA 0.461 4.920 4.460 -0.001 0.000 0.324 238 C C -0.151 174.844 174.990 0.009 0.000 1.210 238 C CA -1.214 57.727 59.018 -0.128 0.000 1.366 238 C CB 2.128 29.890 27.740 0.037 0.000 1.756 238 C HN 0.409 nan 8.230 nan 0.000 0.485 239 N N 1.064 119.803 118.700 0.064 0.000 2.515 239 N HA 0.231 4.970 4.740 -0.001 0.000 0.279 239 N C 0.884 176.447 175.510 0.088 0.000 1.164 239 N CA -0.038 53.063 53.050 0.086 0.000 0.982 239 N CB 1.611 40.169 38.487 0.120 0.000 1.170 239 N HN 0.677 nan 8.380 nan 0.000 0.474 240 S N 0.068 115.804 115.700 0.060 0.000 2.419 240 S HA -0.127 4.342 4.470 -0.001 0.000 0.233 240 S C 1.781 176.424 174.600 0.071 0.000 1.016 240 S CA 1.181 59.415 58.200 0.057 0.000 0.974 240 S CB -0.083 63.132 63.200 0.025 0.000 0.786 240 S HN 0.741 nan 8.310 nan 0.000 0.492 241 S N -0.198 115.546 115.700 0.074 0.000 2.528 241 S HA 0.085 4.554 4.470 -0.001 0.000 0.219 241 S C 0.763 175.411 174.600 0.079 0.000 0.985 241 S CA -0.325 57.916 58.200 0.068 0.000 0.914 241 S CB -0.821 62.417 63.200 0.063 0.000 0.776 241 S HN 0.387 nan 8.310 nan 0.000 0.526 242 C N 4.048 123.416 119.300 0.113 0.000 2.271 242 C HA 0.064 4.523 4.460 -0.001 0.000 0.397 242 C C 0.974 176.020 174.990 0.093 0.000 1.533 242 C CA -0.071 59.029 59.018 0.136 0.000 1.433 242 C CB -1.766 26.103 27.740 0.214 0.000 2.511 242 C HN 0.604 nan 8.230 nan 0.000 0.610 243 M N 4.275 123.913 119.600 0.064 0.000 2.246 243 M HA 0.302 4.781 4.480 -0.001 0.000 0.350 243 M C 1.409 177.736 176.300 0.046 0.000 1.406 243 M CA 1.352 56.674 55.300 0.037 0.000 1.089 243 M CB -0.109 32.499 32.600 0.013 0.000 1.782 243 M HN 0.991 nan 8.290 nan 0.000 0.457 244 G N 1.893 110.714 108.800 0.034 0.000 2.217 244 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.246 244 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.246 244 G C 0.328 175.264 174.900 0.059 0.000 0.990 244 G CA -0.069 45.053 45.100 0.037 0.000 0.627 244 G HN 0.980 nan 8.290 nan 0.000 0.522 245 G N -0.550 108.300 108.800 0.084 0.000 3.392 245 G HA2 0.531 4.490 3.960 -0.001 0.000 0.188 245 G HA3 0.531 4.490 3.960 -0.001 0.000 0.188 245 G C 1.421 176.398 174.900 0.129 0.000 1.485 245 G CA 0.399 45.569 45.100 0.116 0.000 0.943 245 G HN 0.258 nan 8.290 nan 0.000 0.627 246 M N 0.082 119.787 119.600 0.174 0.000 2.267 246 M HA -0.027 4.453 4.480 -0.001 0.000 0.263 246 M C 0.954 177.314 176.300 0.099 0.000 1.063 246 M CA 0.856 56.312 55.300 0.260 0.000 1.090 246 M CB -0.278 32.463 32.600 0.235 0.000 1.392 246 M HN 0.475 nan 8.290 nan 0.000 0.422 247 N N 1.639 120.377 118.700 0.062 0.000 2.705 247 N HA -0.222 4.517 4.740 -0.001 0.000 0.255 247 N C -0.273 175.241 175.510 0.007 0.000 1.008 247 N CA 1.142 54.201 53.050 0.015 0.000 0.742 247 N CB -0.580 37.884 38.487 -0.039 0.000 0.906 247 N HN 0.570 nan 8.380 nan 0.000 0.541 248 R N -2.963 117.560 120.500 0.040 0.000 3.785 248 R HA -0.242 4.098 4.340 -0.001 0.000 0.476 248 R C -0.186 176.141 176.300 0.046 0.000 0.905 248 R CA 1.594 57.717 56.100 0.038 0.000 1.412 248 R CB -1.144 29.172 30.300 0.025 0.000 2.077 248 R HN 0.468 nan 8.270 nan 0.000 0.504 249 R N 1.737 122.266 120.500 0.047 0.000 2.389 249 R HA 0.192 4.531 4.340 -0.001 0.000 0.295 249 R C -2.277 174.131 176.300 0.181 0.000 1.075 249 R CA -1.524 54.623 56.100 0.079 0.000 1.005 249 R CB 0.389 30.622 30.300 -0.111 0.000 0.987 249 R HN -0.098 nan 8.270 nan 0.000 0.452 250 P HA 0.066 nan 4.420 nan 0.000 0.271 250 P C -0.535 176.847 177.300 0.137 0.000 1.218 250 P CA -0.028 63.126 63.100 0.091 0.000 0.780 250 P CB 0.574 32.300 31.700 0.043 0.000 0.901 251 I N -1.012 119.565 120.570 0.012 0.000 2.892 251 I HA 0.625 4.795 4.170 -0.001 0.000 0.306 251 I C -1.280 174.765 176.117 -0.120 0.000 1.078 251 I CA -1.333 59.927 61.300 -0.067 0.000 1.032 251 I CB 1.959 39.859 38.000 -0.166 0.000 1.229 251 I HN 0.041 nan 8.210 nan 0.000 0.435 252 L N 2.151 123.285 121.223 -0.147 0.000 2.354 252 L HA 0.612 4.952 4.340 -0.001 0.000 0.269 252 L C -0.437 176.268 176.870 -0.275 0.000 1.005 252 L CA -0.620 54.102 54.840 -0.197 0.000 0.819 252 L CB 2.233 44.216 42.059 -0.126 0.000 1.311 252 L HN 0.638 nan 8.230 nan 0.000 0.423 253 T N 3.050 117.310 114.554 -0.489 0.000 2.779 253 T HA 0.599 4.948 4.350 -0.001 0.000 0.280 253 T C -0.233 174.200 174.700 -0.445 0.000 0.987 253 T CA -0.236 61.552 62.100 -0.520 0.000 0.966 253 T CB 0.924 69.310 68.868 -0.803 0.000 0.933 253 T HN 0.256 nan 8.240 nan 0.000 0.442 254 I N 4.540 124.984 120.570 -0.211 0.000 2.339 254 I HA 0.399 4.568 4.170 -0.001 0.000 0.290 254 I C -0.433 175.690 176.117 0.010 0.000 0.994 254 I CA -0.893 60.366 61.300 -0.068 0.000 1.191 254 I CB 1.224 39.206 38.000 -0.030 0.000 1.343 254 I HN 0.331 nan 8.210 nan 0.000 0.458 255 I N 5.705 126.357 120.570 0.137 0.000 2.339 255 I HA 0.322 4.491 4.170 -0.001 0.000 0.290 255 I C 0.364 176.652 176.117 0.285 0.000 0.994 255 I CA -0.288 61.156 61.300 0.239 0.000 1.191 255 I CB 1.388 39.634 38.000 0.410 0.000 1.343 255 I HN 0.557 nan 8.210 nan 0.000 0.458 256 T N 4.219 118.870 114.554 0.162 0.000 2.863 256 T HA 0.664 5.014 4.350 -0.001 0.000 0.285 256 T C -0.682 173.965 174.700 -0.088 0.000 1.009 256 T CA -0.782 61.369 62.100 0.085 0.000 0.989 256 T CB 2.288 71.194 68.868 0.062 0.000 1.004 256 T HN 0.252 nan 8.240 nan 0.000 0.455 257 L N 2.933 123.986 121.223 -0.284 0.000 2.272 257 L HA 0.588 4.927 4.340 -0.001 0.000 0.289 257 L C -0.135 176.610 176.870 -0.207 0.000 1.032 257 L CA -0.217 54.365 54.840 -0.430 0.000 0.810 257 L CB 0.748 42.274 42.059 -0.888 0.000 1.205 257 L HN 0.950 nan 8.230 nan 0.000 0.422 258 E N 1.943 122.052 120.200 -0.152 0.000 2.369 258 E HA 0.516 4.865 4.350 -0.001 0.000 0.270 258 E C -1.456 175.092 176.600 -0.087 0.000 0.909 258 E CA -1.016 55.336 56.400 -0.080 0.000 0.775 258 E CB 1.600 31.276 29.700 -0.040 0.000 1.270 258 E HN 0.537 nan 8.360 nan 0.000 0.445 259 D N 0.619 120.988 120.400 -0.051 0.000 2.433 259 D HA -0.023 4.617 4.640 -0.001 0.000 0.255 259 D C 1.060 177.339 176.300 -0.035 0.000 1.226 259 D CA -0.139 53.831 54.000 -0.049 0.000 1.015 259 D CB 0.737 41.526 40.800 -0.018 0.000 1.091 259 D HN 0.449 nan 8.370 nan 0.000 0.527 260 S N -0.985 114.697 115.700 -0.030 0.000 2.465 260 S HA -0.154 4.315 4.470 -0.001 0.000 0.241 260 S C 1.425 176.017 174.600 -0.014 0.000 1.000 260 S CA 0.854 59.041 58.200 -0.021 0.000 0.964 260 S CB -0.536 62.653 63.200 -0.017 0.000 0.763 260 S HN 0.379 nan 8.310 nan 0.000 0.512 261 S N 0.104 115.798 115.700 -0.011 0.000 2.556 261 S HA 0.501 4.971 4.470 -0.001 0.000 0.216 261 S C 1.442 176.038 174.600 -0.006 0.000 0.970 261 S CA 0.231 58.428 58.200 -0.006 0.000 0.912 261 S CB 0.308 63.507 63.200 -0.002 0.000 0.790 261 S HN 1.005 nan 8.310 nan 0.000 0.504 262 G N 2.210 111.005 108.800 -0.009 0.000 2.195 262 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.246 262 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.246 262 G C -0.157 174.740 174.900 -0.003 0.000 0.984 262 G CA -0.487 44.608 45.100 -0.008 0.000 0.633 262 G HN 0.455 nan 8.290 nan 0.000 0.525 263 N N 0.581 119.282 118.700 0.001 0.000 2.458 263 N HA 0.298 5.037 4.740 -0.001 0.000 0.258 263 N C 0.394 175.918 175.510 0.022 0.000 1.219 263 N CA -0.143 52.914 53.050 0.011 0.000 0.902 263 N CB 1.367 39.865 38.487 0.018 0.000 1.076 263 N HN 0.397 nan 8.380 nan 0.000 0.455 264 L N 2.541 123.786 121.223 0.036 0.000 2.455 264 L HA 0.044 4.383 4.340 -0.001 0.000 0.272 264 L C 0.730 177.690 176.870 0.151 0.000 1.174 264 L CA 0.615 55.501 54.840 0.076 0.000 0.869 264 L CB 0.223 42.324 42.059 0.069 0.000 1.130 264 L HN 0.570 nan 8.230 nan 0.000 0.474 265 L N 4.078 125.383 121.223 0.135 0.000 2.766 265 L HA 0.514 4.853 4.340 -0.001 0.000 0.241 265 L C 0.768 177.687 176.870 0.082 0.000 1.080 265 L CA 0.282 55.206 54.840 0.140 0.000 0.909 265 L CB 0.402 42.477 42.059 0.027 0.000 1.277 265 L HN 0.790 nan 8.230 nan 0.000 0.510 266 G N 0.135 108.976 108.800 0.069 0.000 2.632 266 G HA2 0.559 4.519 3.960 -0.001 0.000 0.292 266 G HA3 0.559 4.519 3.960 -0.001 0.000 0.292 266 G C -1.942 173.148 174.900 0.317 0.000 1.465 266 G CA -0.465 44.702 45.100 0.110 0.000 0.824 266 G HN -0.097 nan 8.290 nan 0.000 0.509 267 R N 0.599 121.411 120.500 0.520 0.000 2.604 267 R HA 0.543 4.882 4.340 -0.001 0.000 0.270 267 R C -1.670 174.847 176.300 0.361 0.000 1.052 267 R CA -0.744 55.630 56.100 0.455 0.000 0.902 267 R CB 1.722 32.209 30.300 0.312 0.000 1.233 267 R HN 0.605 nan 8.270 nan 0.000 0.455 268 N N 0.234 119.118 118.700 0.307 0.000 2.732 268 N HA 0.446 5.185 4.740 -0.001 0.000 0.259 268 N C -1.769 173.858 175.510 0.196 0.000 1.402 268 N CA -0.475 52.671 53.050 0.160 0.000 0.829 268 N CB 2.389 40.856 38.487 -0.033 0.000 1.495 268 N HN 0.725 nan 8.380 nan 0.000 0.511 269 S N -0.588 115.237 115.700 0.209 0.000 2.588 269 S HA 0.838 5.308 4.470 -0.001 0.000 0.269 269 S C -1.563 173.227 174.600 0.317 0.000 1.157 269 S CA -0.893 57.407 58.200 0.167 0.000 0.824 269 S CB 1.534 64.760 63.200 0.043 0.000 1.126 269 S HN 0.489 nan 8.310 nan 0.000 0.464 270 F N -1.280 118.741 119.950 0.119 0.000 2.654 270 F HA 0.778 5.304 4.527 -0.002 0.000 0.308 270 F C -0.658 175.158 175.800 0.026 0.000 1.108 270 F CA -1.006 57.060 58.000 0.110 0.000 0.957 270 F CB 1.009 40.118 39.000 0.182 0.000 1.309 270 F HN 0.832 nan 8.300 nan 0.000 0.446 271 E N 1.256 121.516 120.200 0.101 0.000 2.349 271 E HA 0.660 5.010 4.350 -0.001 0.000 0.265 271 E C -1.527 175.031 176.600 -0.070 0.000 1.064 271 E CA -0.686 55.678 56.400 -0.059 0.000 0.886 271 E CB 1.597 31.250 29.700 -0.078 0.000 1.036 271 E HN 0.613 nan 8.360 nan 0.000 0.413 272 V N 3.525 123.321 119.914 -0.196 0.000 2.841 272 V HA 0.471 4.591 4.120 -0.001 0.000 0.310 272 V C -0.608 175.288 176.094 -0.331 0.000 1.090 272 V CA -0.843 61.290 62.300 -0.278 0.000 0.930 272 V CB 1.911 33.502 31.823 -0.387 0.000 1.014 272 V HN 0.687 nan 8.190 nan 0.000 0.425 273 R N 2.665 122.922 120.500 -0.404 0.000 2.483 273 R HA 0.717 5.056 4.340 -0.001 0.000 0.303 273 R C -1.950 174.235 176.300 -0.190 0.000 0.987 273 R CA -0.393 55.530 56.100 -0.295 0.000 0.881 273 R CB 2.026 32.095 30.300 -0.386 0.000 1.177 273 R HN 0.555 nan 8.270 nan 0.000 0.451 274 V N 5.373 125.218 119.914 -0.115 0.000 2.364 274 V HA 0.399 4.518 4.120 -0.001 0.000 0.272 274 V C 0.275 176.385 176.094 0.027 0.000 1.036 274 V CA -0.444 61.829 62.300 -0.044 0.000 0.880 274 V CB 0.448 32.262 31.823 -0.015 0.000 0.991 274 V HN 0.970 nan 8.190 nan 0.000 0.460 275 C N 2.602 121.939 119.300 0.063 0.000 3.323 275 C HA 0.899 5.358 4.460 -0.001 0.000 0.324 275 C C 1.391 176.431 174.990 0.082 0.000 1.428 275 C CA -0.135 58.932 59.018 0.082 0.000 1.368 275 C CB 1.364 29.169 27.740 0.109 0.000 1.731 275 C HN 0.834 nan 8.230 nan 0.000 0.455 276 A N -0.826 122.038 122.820 0.075 0.000 1.930 276 A HA 0.191 4.510 4.320 -0.001 0.000 0.215 276 A C 0.986 178.605 177.584 0.058 0.000 1.176 276 A CA 1.385 53.461 52.037 0.065 0.000 0.632 276 A CB -0.564 18.470 19.000 0.057 0.000 0.819 276 A HN 0.999 nan 8.150 nan 0.000 0.445 277 C N 0.027 119.360 119.300 0.056 0.000 2.621 277 C HA 0.408 4.867 4.460 -0.001 0.000 0.272 277 C C -1.576 173.435 174.990 0.035 0.000 1.119 277 C CA -0.937 58.103 59.018 0.038 0.000 1.593 277 C CB 0.363 28.115 27.740 0.020 0.000 1.749 277 C HN 0.380 nan 8.230 nan 0.000 0.420 278 P HA -0.134 nan 4.420 nan 0.000 0.214 278 P C 1.741 178.991 177.300 -0.083 0.000 1.163 278 P CA 2.007 65.147 63.100 0.068 0.000 0.889 278 P CB 0.188 31.952 31.700 0.107 0.000 0.790 279 G N -0.019 108.743 108.800 -0.063 0.000 2.545 279 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.217 279 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.217 279 G C 1.734 176.541 174.900 -0.154 0.000 1.218 279 G CA 1.214 46.250 45.100 -0.107 0.000 0.787 279 G HN 0.212 nan 8.290 nan 0.000 0.571 280 R N 0.411 120.852 120.500 -0.098 0.000 2.096 280 R HA -0.131 4.208 4.340 -0.001 0.000 0.240 280 R C 2.179 178.398 176.300 -0.134 0.000 1.139 280 R CA 2.113 58.158 56.100 -0.091 0.000 0.952 280 R CB -0.485 29.789 30.300 -0.044 0.000 0.854 280 R HN 0.275 nan 8.270 nan 0.000 0.436 281 D N -0.491 119.827 120.400 -0.137 0.000 2.144 281 D HA -0.157 4.482 4.640 -0.001 0.000 0.199 281 D C 1.962 177.994 176.300 -0.446 0.000 0.984 281 D CA 1.124 55.041 54.000 -0.139 0.000 0.834 281 D CB -0.133 40.701 40.800 0.058 0.000 0.955 281 D HN 0.268 nan 8.370 nan 0.000 0.465 282 R N 0.520 120.495 120.500 -0.874 0.000 2.066 282 R HA -0.024 4.316 4.340 -0.001 0.000 0.232 282 R C 2.254 178.252 176.300 -0.504 0.000 1.131 282 R CA 0.936 56.296 56.100 -1.234 0.000 0.955 282 R CB -0.011 29.617 30.300 -1.120 0.000 0.851 282 R HN 0.021 nan 8.270 nan 0.000 0.432 283 R N -0.310 119.996 120.500 -0.323 0.000 2.105 283 R HA -0.108 4.231 4.340 -0.001 0.000 0.239 283 R C 1.779 177.998 176.300 -0.135 0.000 1.135 283 R CA 2.147 58.137 56.100 -0.183 0.000 0.967 283 R CB -0.218 30.005 30.300 -0.129 0.000 0.861 283 R HN 0.280 nan 8.270 nan 0.000 0.442 284 T N 0.559 115.035 114.554 -0.129 0.000 2.777 284 T HA -0.083 4.266 4.350 -0.001 0.000 0.266 284 T C 1.317 175.987 174.700 -0.050 0.000 1.040 284 T CA 1.366 63.423 62.100 -0.071 0.000 1.141 284 T CB -0.063 68.777 68.868 -0.048 0.000 0.868 284 T HN 0.426 nan 8.240 nan 0.000 0.444 285 E N 0.893 121.061 120.200 -0.054 0.000 2.274 285 E HA -0.076 4.273 4.350 -0.001 0.000 0.194 285 E C 2.017 178.613 176.600 -0.007 0.000 0.996 285 E CA 0.668 57.074 56.400 0.011 0.000 0.840 285 E CB -0.021 29.752 29.700 0.122 0.000 0.772 285 E HN 0.610 nan 8.360 nan 0.000 0.491 286 E N 0.769 120.937 120.200 -0.052 0.000 2.371 286 E HA -0.118 4.231 4.350 -0.001 0.000 0.194 286 E C 1.846 178.423 176.600 -0.038 0.000 1.012 286 E CA 0.185 56.556 56.400 -0.047 0.000 0.860 286 E CB 0.135 29.788 29.700 -0.078 0.000 0.811 286 E HN 0.266 nan 8.360 nan 0.000 0.502 287 E N 1.554 121.731 120.200 -0.038 0.000 2.150 287 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 287 E C 1.518 178.107 176.600 -0.018 0.000 0.985 287 E CA 0.623 57.006 56.400 -0.029 0.000 0.814 287 E CB 0.056 29.739 29.700 -0.029 0.000 0.752 287 E HN 0.128 nan 8.360 nan 0.000 0.466 288 N N 0.521 119.213 118.700 -0.013 0.000 2.575 288 N HA -0.017 4.722 4.740 -0.001 0.000 0.192 288 N C 0.275 175.781 175.510 -0.006 0.000 1.200 288 N CA 0.328 53.375 53.050 -0.006 0.000 0.897 288 N CB 0.165 38.653 38.487 0.002 0.000 0.990 288 N HN 0.224 nan 8.380 nan 0.000 0.449 289 L N 0.000 121.217 121.223 -0.010 0.000 2.949 289 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 289 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 289 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502