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 2bim_1_A DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKLFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRAEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCYSSCMGG DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRDSFEVHVC ACPGRDRRTE EENLR 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 0.000 174.605 174.600 0.008 0.000 1.055 96 S CA 0.000 58.202 58.200 0.003 0.000 1.107 96 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 97 V N 1.789 121.705 119.914 0.004 0.000 2.623 97 V HA 0.577 4.697 4.120 -0.000 0.000 0.304 97 V C -2.593 173.499 176.094 -0.003 0.000 1.054 97 V CA -1.330 60.974 62.300 0.006 0.000 0.882 97 V CB 1.408 33.239 31.823 0.014 0.000 1.002 97 V HN 0.928 nan 8.190 nan 0.000 0.424 98 P HA 0.181 nan 4.420 nan 0.000 0.268 98 P C -0.082 177.215 177.300 -0.004 0.000 1.205 98 P CA 0.254 63.348 63.100 -0.010 0.000 0.771 98 P CB 0.540 32.230 31.700 -0.017 0.000 0.858 99 S N 1.341 117.039 115.700 -0.002 0.000 2.572 99 S HA 0.056 4.526 4.470 -0.000 0.000 0.279 99 S C 0.667 175.277 174.600 0.016 0.000 1.341 99 S CA -0.245 57.957 58.200 0.004 0.000 1.043 99 S CB 0.179 63.377 63.200 -0.004 0.000 0.887 99 S HN 0.583 nan 8.310 nan 0.000 0.516 100 Q N 2.300 122.114 119.800 0.024 0.000 2.135 100 Q HA 0.319 4.659 4.340 -0.000 0.000 0.222 100 Q C -0.079 175.957 176.000 0.060 0.000 0.808 100 Q CA -0.538 55.287 55.803 0.037 0.000 1.049 100 Q CB 0.046 28.797 28.738 0.022 0.000 1.168 100 Q HN 0.570 nan 8.270 nan 0.000 0.483 101 K N 1.885 122.319 120.400 0.058 0.000 2.416 101 K HA 0.111 4.431 4.320 -0.000 0.000 0.283 101 K C -0.733 175.944 176.600 0.128 0.000 1.037 101 K CA 0.078 56.408 56.287 0.073 0.000 0.995 101 K CB 0.741 33.267 32.500 0.043 0.000 0.938 101 K HN 0.009 nan 8.250 nan 0.000 0.475 102 T N 4.329 118.966 114.554 0.139 0.000 2.888 102 T HA 0.012 4.362 4.350 -0.000 0.000 0.301 102 T C -0.984 173.870 174.700 0.256 0.000 1.001 102 T CA 0.339 62.547 62.100 0.180 0.000 1.147 102 T CB -0.012 68.940 68.868 0.139 0.000 0.931 102 T HN 0.491 nan 8.240 nan 0.000 0.541 103 Y N 2.421 122.792 120.300 0.118 0.000 2.301 103 Y HA 0.253 4.803 4.550 -0.000 0.000 0.325 103 Y C 0.717 176.713 175.900 0.160 0.000 1.103 103 Y CA -0.973 57.193 58.100 0.110 0.000 1.182 103 Y CB 0.878 39.392 38.460 0.090 0.000 1.139 103 Y HN 0.649 nan 8.280 nan 0.000 0.443 104 Q N 4.097 123.822 119.800 -0.125 0.000 2.172 104 Q HA 0.183 4.523 4.340 -0.000 0.000 0.200 104 Q C 1.156 176.919 176.000 -0.394 0.000 0.964 104 Q CA 1.054 56.775 55.803 -0.137 0.000 0.855 104 Q CB 0.112 28.817 28.738 -0.053 0.000 0.918 104 Q HN 1.051 nan 8.270 nan 0.000 0.444 105 G N 0.463 108.732 108.800 -0.884 0.000 2.752 105 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.234 105 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.234 105 G C 0.513 175.219 174.900 -0.323 0.000 1.367 105 G CA 0.000 44.583 45.100 -0.861 0.000 0.879 105 G HN 0.259 nan 8.290 nan 0.000 0.563 106 S N -0.807 114.722 115.700 -0.284 0.000 2.419 106 S HA -0.097 4.373 4.470 -0.000 0.000 0.235 106 S C 1.640 175.914 174.600 -0.544 0.000 1.019 106 S CA 2.405 60.354 58.200 -0.417 0.000 0.982 106 S CB -0.240 62.609 63.200 -0.585 0.000 0.789 106 S HN 0.511 nan 8.310 nan 0.000 0.490 107 Y N 0.626 120.877 120.300 -0.082 0.000 2.468 107 Y HA 0.370 4.920 4.550 -0.000 0.000 0.268 107 Y C 1.595 177.492 175.900 -0.006 0.000 1.177 107 Y CA -0.329 57.742 58.100 -0.050 0.000 1.265 107 Y CB -0.303 38.105 38.460 -0.086 0.000 1.103 107 Y HN 0.246 nan 8.280 nan 0.000 0.522 108 G N 1.114 109.948 108.800 0.057 0.000 2.295 108 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.287 108 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.287 108 G C -0.135 174.842 174.900 0.129 0.000 1.055 108 G CA -0.132 45.003 45.100 0.059 0.000 0.922 108 G HN 0.348 nan 8.290 nan 0.000 0.503 109 F N 2.226 122.169 119.950 -0.012 0.000 2.495 109 F HA 0.659 5.186 4.527 -0.000 0.000 0.365 109 F C 0.767 176.590 175.800 0.039 0.000 1.090 109 F CA -0.526 57.481 58.000 0.012 0.000 1.235 109 F CB 0.608 39.590 39.000 -0.029 0.000 1.119 109 F HN 0.571 nan 8.300 nan 0.000 0.562 110 R N 6.354 126.434 120.500 -0.700 0.000 2.690 110 R HA 0.435 4.775 4.340 -0.000 0.000 0.269 110 R C -2.183 173.799 176.300 -0.530 0.000 1.037 110 R CA -0.871 54.887 56.100 -0.569 0.000 0.877 110 R CB 0.550 30.734 30.300 -0.194 0.000 1.255 110 R HN 0.751 nan 8.270 nan 0.000 0.467 111 L N 0.316 121.324 121.223 -0.358 0.000 2.454 111 L HA 0.794 5.134 4.340 -0.000 0.000 0.256 111 L C 0.828 177.589 176.870 -0.181 0.000 1.136 111 L CA -0.507 54.168 54.840 -0.275 0.000 0.804 111 L CB 1.287 43.182 42.059 -0.272 0.000 1.181 111 L HN 0.940 nan 8.230 nan 0.000 0.469 112 G N 0.098 108.698 108.800 -0.333 0.000 2.696 112 G HA2 0.702 4.662 3.960 -0.000 0.000 0.295 112 G HA3 0.702 4.662 3.960 -0.000 0.000 0.295 112 G C -1.762 172.714 174.900 -0.706 0.000 1.398 112 G CA -0.307 44.661 45.100 -0.220 0.000 0.920 112 G HN 0.239 nan 8.290 nan 0.000 0.492 113 F N -0.164 119.613 119.950 -0.288 0.000 2.576 113 F HA 0.556 5.083 4.527 -0.000 0.000 0.313 113 F C 0.482 176.101 175.800 -0.301 0.000 1.078 113 F CA -0.886 56.900 58.000 -0.356 0.000 0.921 113 F CB 1.955 40.555 39.000 -0.667 0.000 1.232 113 F HN 0.227 nan 8.300 nan 0.000 0.459 114 L N 2.217 123.425 121.223 -0.025 0.000 2.472 114 L HA 0.195 4.535 4.340 -0.000 0.000 0.260 114 L C 0.042 176.801 176.870 -0.184 0.000 1.209 114 L CA -0.429 54.375 54.840 -0.061 0.000 0.817 114 L CB 0.237 42.324 42.059 0.048 0.000 1.106 114 L HN 0.519 nan 8.230 nan 0.000 0.479 115 H N 0.853 120.006 119.070 0.137 0.000 2.680 115 H HA 0.175 4.731 4.556 -0.000 0.000 0.260 115 H C 0.190 175.578 175.328 0.099 0.000 1.328 115 H CA -0.213 55.908 56.048 0.122 0.000 1.269 115 H CB 0.965 30.783 29.762 0.093 0.000 1.446 115 H HN 0.561 nan 8.280 nan 0.000 0.527 116 S N 1.459 117.250 115.700 0.152 0.000 2.528 116 S HA 0.169 4.639 4.470 -0.000 0.000 0.219 116 S C 1.357 176.016 174.600 0.098 0.000 0.985 116 S CA 0.278 58.550 58.200 0.120 0.000 0.914 116 S CB 0.498 63.766 63.200 0.113 0.000 0.776 116 S HN 0.994 nan 8.310 nan 0.000 0.526 117 G N 1.631 110.491 108.800 0.100 0.000 2.782 117 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.228 117 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.228 117 G C 0.209 175.127 174.900 0.030 0.000 1.372 117 G CA -0.058 45.078 45.100 0.061 0.000 0.862 117 G HN 0.663 nan 8.290 nan 0.000 0.547 118 T N -2.254 112.302 114.554 0.003 0.000 3.252 118 T HA 0.727 5.077 4.350 -0.000 0.000 0.286 118 T C 0.993 175.681 174.700 -0.019 0.000 1.013 118 T CA 1.292 63.376 62.100 -0.028 0.000 0.914 118 T CB 0.343 69.171 68.868 -0.066 0.000 1.131 118 T HN 2.246 nan 8.240 nan 0.000 0.529 119 A N 1.799 124.620 122.820 0.002 0.000 2.520 119 A HA 0.280 4.600 4.320 -0.000 0.000 0.235 119 A C 1.672 179.260 177.584 0.007 0.000 1.065 119 A CA -0.133 51.907 52.037 0.006 0.000 0.764 119 A CB 0.192 19.202 19.000 0.017 0.000 1.002 119 A HN 0.474 nan 8.150 nan 0.000 0.502 120 K N 0.820 121.223 120.400 0.006 0.000 2.160 120 K HA -0.169 4.150 4.320 -0.000 0.000 0.206 120 K C 1.749 178.364 176.600 0.024 0.000 1.047 120 K CA 1.932 58.225 56.287 0.010 0.000 0.930 120 K CB -0.119 32.387 32.500 0.010 0.000 0.720 120 K HN 0.880 nan 8.250 nan 0.000 0.450 121 S N -0.268 115.448 115.700 0.028 0.000 2.558 121 S HA 0.035 4.505 4.470 -0.000 0.000 0.217 121 S C 0.693 175.321 174.600 0.047 0.000 0.975 121 S CA -0.406 57.816 58.200 0.037 0.000 0.912 121 S CB 0.104 63.324 63.200 0.033 0.000 0.776 121 S HN 0.082 nan 8.310 nan 0.000 0.526 122 V N 3.651 123.593 119.914 0.046 0.000 2.763 122 V HA 0.172 4.292 4.120 -0.000 0.000 0.306 122 V C 1.703 177.843 176.094 0.076 0.000 1.059 122 V CA 1.211 63.547 62.300 0.060 0.000 1.138 122 V CB 1.124 32.981 31.823 0.057 0.000 0.940 122 V HN 0.719 nan 8.190 nan 0.000 0.489 123 T N 1.987 116.593 114.554 0.087 0.000 3.037 123 T HA 0.153 4.503 4.350 -0.000 0.000 0.251 123 T C 0.390 175.164 174.700 0.124 0.000 1.079 123 T CA 0.467 62.627 62.100 0.100 0.000 1.067 123 T CB -0.053 68.869 68.868 0.090 0.000 0.948 123 T HN 0.757 nan 8.240 nan 0.000 0.496 124 C N 1.397 120.777 119.300 0.134 0.000 2.871 124 C HA 0.741 5.201 4.460 -0.000 0.000 0.378 124 C C -0.959 174.131 174.990 0.166 0.000 1.052 124 C CA -0.109 59.008 59.018 0.165 0.000 1.250 124 C CB 0.725 28.571 27.740 0.177 0.000 1.689 124 C HN 0.517 nan 8.230 nan 0.000 0.506 125 T N 4.202 118.874 114.554 0.197 0.000 2.956 125 T HA 0.570 4.920 4.350 -0.000 0.000 0.312 125 T C -1.934 172.906 174.700 0.234 0.000 1.151 125 T CA -0.193 62.015 62.100 0.181 0.000 1.024 125 T CB 1.315 70.249 68.868 0.110 0.000 1.140 125 T HN 0.803 nan 8.240 nan 0.000 0.473 126 Y N 3.189 123.505 120.300 0.026 0.000 2.341 126 Y HA 0.661 5.211 4.550 -0.000 0.000 0.337 126 Y C -0.055 175.825 175.900 -0.034 0.000 1.014 126 Y CA -0.674 57.365 58.100 -0.101 0.000 1.111 126 Y CB 1.734 39.973 38.460 -0.368 0.000 1.194 126 Y HN 0.548 nan 8.280 nan 0.000 0.462 127 S N 8.142 123.388 115.700 -0.757 0.000 2.423 127 S HA 0.375 4.845 4.470 -0.000 0.000 0.317 127 S C -2.132 171.932 174.600 -0.893 0.000 1.065 127 S CA -1.690 56.182 58.200 -0.546 0.000 1.111 127 S CB 0.938 64.052 63.200 -0.143 0.000 0.968 127 S HN 0.653 nan 8.310 nan 0.000 0.474 128 P HA -0.036 nan 4.420 nan 0.000 0.216 128 P C 1.442 178.664 177.300 -0.130 0.000 1.153 128 P CA 1.289 64.266 63.100 -0.204 0.000 0.848 128 P CB 0.083 31.820 31.700 0.062 0.000 0.787 129 A N -0.813 121.943 122.820 -0.107 0.000 1.940 129 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 129 A C 2.003 179.552 177.584 -0.058 0.000 1.176 129 A CA 1.553 53.556 52.037 -0.056 0.000 0.631 129 A CB -1.520 17.455 19.000 -0.042 0.000 0.814 129 A HN 0.170 nan 8.150 nan 0.000 0.446 130 L N -1.324 119.840 121.223 -0.098 0.000 2.616 130 L HA 0.158 4.498 4.340 -0.000 0.000 0.229 130 L C 0.817 177.636 176.870 -0.085 0.000 1.110 130 L CA 0.232 55.033 54.840 -0.064 0.000 0.884 130 L CB -0.336 41.713 42.059 -0.017 0.000 1.115 130 L HN 0.638 nan 8.230 nan 0.000 0.481 131 N N 1.880 120.491 118.700 -0.148 0.000 2.705 131 N HA -0.239 4.501 4.740 -0.000 0.000 0.255 131 N C -0.117 175.371 175.510 -0.035 0.000 1.008 131 N CA 0.435 53.465 53.050 -0.033 0.000 0.742 131 N CB -0.290 38.263 38.487 0.108 0.000 0.906 131 N HN 0.347 nan 8.380 nan 0.000 0.541 132 K N 1.280 121.514 120.400 -0.276 0.000 2.482 132 K HA 0.431 4.751 4.320 -0.000 0.000 0.251 132 K C -1.303 175.143 176.600 -0.257 0.000 0.936 132 K CA -0.789 55.370 56.287 -0.214 0.000 0.791 132 K CB 1.224 33.548 32.500 -0.293 0.000 1.213 132 K HN 0.157 nan 8.250 nan 0.000 0.428 133 L N 4.752 125.908 121.223 -0.111 0.000 2.282 133 L HA 0.532 4.872 4.340 -0.000 0.000 0.288 133 L C -1.654 175.112 176.870 -0.173 0.000 1.033 133 L CA -0.019 54.815 54.840 -0.011 0.000 0.807 133 L CB 0.553 42.670 42.059 0.097 0.000 1.209 133 L HN 0.503 nan 8.230 nan 0.000 0.423 134 F N 4.800 124.772 119.950 0.036 0.000 2.444 134 F HA 0.620 5.147 4.527 -0.000 0.000 0.342 134 F C 0.274 176.105 175.800 0.052 0.000 1.121 134 F CA -0.461 57.574 58.000 0.058 0.000 0.997 134 F CB 1.335 40.377 39.000 0.070 0.000 1.130 134 F HN 0.703 nan 8.300 nan 0.000 0.454 135 C N 0.992 120.389 119.300 0.161 0.000 3.241 135 C HA 0.681 5.140 4.460 -0.000 0.000 0.312 135 C C -0.810 174.238 174.990 0.097 0.000 1.350 135 C CA -1.102 57.996 59.018 0.133 0.000 1.415 135 C CB 1.322 29.137 27.740 0.124 0.000 1.770 135 C HN 0.837 nan 8.230 nan 0.000 0.466 136 Q N 0.555 120.415 119.800 0.100 0.000 2.256 136 Q HA 0.497 4.837 4.340 -0.000 0.000 0.232 136 Q C -0.397 175.582 176.000 -0.035 0.000 0.965 136 Q CA -0.699 55.148 55.803 0.073 0.000 0.908 136 Q CB 1.103 29.899 28.738 0.097 0.000 1.209 136 Q HN 0.710 nan 8.270 nan 0.000 0.489 137 L N 1.426 122.515 121.223 -0.224 0.000 2.513 137 L HA 0.117 4.457 4.340 -0.000 0.000 0.272 137 L C 0.239 177.012 176.870 -0.160 0.000 1.187 137 L CA 1.427 56.028 54.840 -0.398 0.000 0.895 137 L CB -0.164 41.377 42.059 -0.864 0.000 1.147 137 L HN 0.846 nan 8.230 nan 0.000 0.483 138 A N 2.691 125.453 122.820 -0.096 0.000 2.826 138 A HA -0.200 4.120 4.320 -0.000 0.000 0.274 138 A C 0.580 178.178 177.584 0.022 0.000 1.443 138 A CA 1.253 53.271 52.037 -0.031 0.000 0.833 138 A CB -2.125 16.838 19.000 -0.061 0.000 1.023 138 A HN 0.627 nan 8.150 nan 0.000 0.600 139 K N 0.332 120.767 120.400 0.059 0.000 2.118 139 K HA 0.529 4.849 4.320 -0.000 0.000 0.254 139 K C 0.354 177.030 176.600 0.127 0.000 0.961 139 K CA -0.288 56.047 56.287 0.081 0.000 0.876 139 K CB 0.705 33.256 32.500 0.085 0.000 1.077 139 K HN 0.309 nan 8.250 nan 0.000 0.440 140 T N 1.281 115.905 114.554 0.117 0.000 2.908 140 T HA 0.036 4.386 4.350 -0.000 0.000 0.301 140 T C -0.018 174.810 174.700 0.214 0.000 1.019 140 T CA 0.173 62.367 62.100 0.157 0.000 1.152 140 T CB -0.241 68.700 68.868 0.121 0.000 0.966 140 T HN 0.416 nan 8.240 nan 0.000 0.540 141 C N 7.396 126.857 119.300 0.268 0.000 2.362 141 C HA 0.377 4.837 4.460 -0.000 0.000 0.309 141 C C -2.349 172.778 174.990 0.227 0.000 1.110 141 C CA -1.808 57.389 59.018 0.298 0.000 1.485 141 C CB 0.174 28.184 27.740 0.451 0.000 1.949 141 C HN 0.631 nan 8.230 nan 0.000 0.419 142 P HA 0.268 nan 4.420 nan 0.000 0.276 142 P C -0.638 176.589 177.300 -0.121 0.000 1.243 142 P CA 0.220 63.272 63.100 -0.080 0.000 0.768 142 P CB 0.691 32.388 31.700 -0.006 0.000 0.856 143 V N 4.996 124.773 119.914 -0.230 0.000 2.483 143 V HA 0.237 4.357 4.120 -0.000 0.000 0.297 143 V C 0.077 175.957 176.094 -0.356 0.000 1.027 143 V CA -0.582 61.511 62.300 -0.345 0.000 0.855 143 V CB 1.556 33.349 31.823 -0.050 0.000 0.995 143 V HN 0.454 nan 8.190 nan 0.000 0.424 144 Q N 4.431 123.974 119.800 -0.429 0.000 2.259 144 Q HA 0.673 5.013 4.340 -0.000 0.000 0.246 144 Q C -1.091 174.744 176.000 -0.274 0.000 0.920 144 Q CA -0.426 55.180 55.803 -0.328 0.000 0.895 144 Q CB 1.981 30.604 28.738 -0.192 0.000 1.220 144 Q HN 0.581 nan 8.270 nan 0.000 0.439 145 L N 2.030 123.078 121.223 -0.292 0.000 2.325 145 L HA 0.501 4.841 4.340 -0.000 0.000 0.281 145 L C -1.180 175.522 176.870 -0.280 0.000 1.004 145 L CA -0.649 54.120 54.840 -0.117 0.000 0.823 145 L CB 0.751 42.909 42.059 0.165 0.000 1.236 145 L HN 0.556 nan 8.230 nan 0.000 0.415 146 W N 3.561 124.790 121.300 -0.118 0.000 2.666 146 W HA 0.696 5.356 4.660 -0.000 0.000 0.334 146 W C -0.521 175.991 176.519 -0.011 0.000 1.051 146 W CA -0.701 56.609 57.345 -0.058 0.000 1.224 146 W CB 2.131 31.526 29.460 -0.108 0.000 1.405 146 W HN 0.212 nan 8.180 nan 0.000 0.513 147 V N -0.997 119.075 119.914 0.263 0.000 3.049 147 V HA 0.480 4.600 4.120 -0.000 0.000 0.309 147 V C -0.193 176.016 176.094 0.191 0.000 1.148 147 V CA -0.845 61.582 62.300 0.212 0.000 0.990 147 V CB 2.395 34.309 31.823 0.153 0.000 1.039 147 V HN 0.564 nan 8.190 nan 0.000 0.430 148 D N 1.714 122.207 120.400 0.155 0.000 2.213 148 D HA 0.099 4.739 4.640 -0.000 0.000 0.205 148 D C 0.964 177.336 176.300 0.120 0.000 0.961 148 D CA 1.746 55.819 54.000 0.121 0.000 0.853 148 D CB 0.461 41.306 40.800 0.076 0.000 0.967 148 D HN 0.909 nan 8.370 nan 0.000 0.496 149 S N -1.132 114.660 115.700 0.154 0.000 2.569 149 S HA 0.448 4.918 4.470 -0.000 0.000 0.280 149 S C -0.402 174.313 174.600 0.192 0.000 1.111 149 S CA -0.890 57.410 58.200 0.167 0.000 0.887 149 S CB 2.087 65.384 63.200 0.161 0.000 1.095 149 S HN -0.164 nan 8.310 nan 0.000 0.476 150 T N 4.571 119.200 114.554 0.125 0.000 2.799 150 T HA 0.376 4.726 4.350 -0.000 0.000 0.296 150 T C -1.989 172.642 174.700 -0.115 0.000 0.947 150 T CA -0.463 61.658 62.100 0.035 0.000 1.141 150 T CB 0.066 68.978 68.868 0.072 0.000 0.891 150 T HN 0.570 nan 8.240 nan 0.000 0.533 151 P HA 0.324 nan 4.420 nan 0.000 0.274 151 P C -2.725 174.328 177.300 -0.411 0.000 1.256 151 P CA -1.766 60.720 63.100 -1.023 0.000 0.795 151 P CB -0.334 30.567 31.700 -1.332 0.000 1.038 152 P HA 0.200 nan 4.420 nan 0.000 0.269 152 P C -2.332 174.921 177.300 -0.079 0.000 1.217 152 P CA -0.792 62.240 63.100 -0.112 0.000 0.783 152 P CB -1.314 30.349 31.700 -0.061 0.000 0.898 153 P HA 0.127 nan 4.420 nan 0.000 0.269 153 P C 0.905 178.191 177.300 -0.023 0.000 1.209 153 P CA 1.020 64.112 63.100 -0.014 0.000 0.776 153 P CB 0.201 31.895 31.700 -0.009 0.000 0.876 154 G N 0.954 109.745 108.800 -0.016 0.000 2.195 154 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.246 154 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.246 154 G C 0.412 175.293 174.900 -0.032 0.000 0.984 154 G CA 0.027 45.114 45.100 -0.022 0.000 0.633 154 G HN 0.608 nan 8.290 nan 0.000 0.525 155 T N 2.223 116.750 114.554 -0.045 0.000 2.940 155 T HA 0.521 4.871 4.350 -0.000 0.000 0.309 155 T C 0.685 175.370 174.700 -0.026 0.000 1.056 155 T CA 0.345 62.393 62.100 -0.087 0.000 1.137 155 T CB 0.787 69.532 68.868 -0.205 0.000 0.976 155 T HN 0.469 nan 8.240 nan 0.000 0.547 156 R N 0.963 121.429 120.500 -0.056 0.000 2.867 156 R HA 0.711 5.051 4.340 -0.000 0.000 0.268 156 R C -1.498 174.775 176.300 -0.045 0.000 1.014 156 R CA -0.944 55.141 56.100 -0.024 0.000 0.946 156 R CB 1.969 32.250 30.300 -0.032 0.000 1.208 156 R HN 0.342 nan 8.270 nan 0.000 0.477 157 V N 1.733 121.645 119.914 -0.004 0.000 2.443 157 V HA 0.446 4.566 4.120 -0.000 0.000 0.293 157 V C -0.233 175.887 176.094 0.043 0.000 1.021 157 V CA -0.794 61.515 62.300 0.015 0.000 0.848 157 V CB 1.576 33.460 31.823 0.102 0.000 0.998 157 V HN 0.591 nan 8.190 nan 0.000 0.424 158 R N 3.065 123.585 120.500 0.033 0.000 2.589 158 R HA 0.844 5.184 4.340 -0.000 0.000 0.293 158 R C -0.548 175.788 176.300 0.061 0.000 0.963 158 R CA -0.367 55.756 56.100 0.039 0.000 0.905 158 R CB 1.828 32.131 30.300 0.005 0.000 1.144 158 R HN 0.829 nan 8.270 nan 0.000 0.459 159 A N 4.903 127.748 122.820 0.043 0.000 2.342 159 A HA 0.630 4.950 4.320 -0.000 0.000 0.323 159 A C -0.986 176.558 177.584 -0.066 0.000 1.125 159 A CA -0.729 51.275 52.037 -0.054 0.000 0.785 159 A CB 1.395 20.261 19.000 -0.223 0.000 1.221 159 A HN 0.800 nan 8.150 nan 0.000 0.463 160 M N 2.544 122.087 119.600 -0.094 0.000 2.371 160 M HA 0.664 5.144 4.480 -0.000 0.000 0.287 160 M C -1.113 175.114 176.300 -0.122 0.000 1.149 160 M CA -0.450 54.800 55.300 -0.083 0.000 0.929 160 M CB 1.986 34.553 32.600 -0.056 0.000 1.683 160 M HN 0.924 nan 8.290 nan 0.000 0.470 161 A N 5.036 127.780 122.820 -0.126 0.000 2.312 161 A HA 0.891 5.211 4.320 -0.000 0.000 0.326 161 A C -0.861 176.603 177.584 -0.200 0.000 1.172 161 A CA -0.748 51.193 52.037 -0.160 0.000 0.821 161 A CB 0.620 19.538 19.000 -0.137 0.000 1.166 161 A HN 0.935 nan 8.150 nan 0.000 0.493 162 I N -2.053 118.389 120.570 -0.213 0.000 2.969 162 I HA 0.614 4.783 4.170 -0.000 0.000 0.307 162 I C -1.370 174.605 176.117 -0.235 0.000 1.149 162 I CA -1.106 60.073 61.300 -0.202 0.000 1.008 162 I CB 1.566 39.517 38.000 -0.082 0.000 1.232 162 I HN 0.532 nan 8.210 nan 0.000 0.435 163 Y N 2.523 122.826 120.300 0.004 0.000 2.411 163 Y HA 0.166 4.716 4.550 -0.000 0.000 0.333 163 Y C 1.523 177.438 175.900 0.026 0.000 1.186 163 Y CA 0.041 58.156 58.100 0.024 0.000 1.381 163 Y CB 0.976 39.480 38.460 0.073 0.000 1.273 163 Y HN 0.654 nan 8.280 nan 0.000 0.546 164 K N 1.581 122.093 120.400 0.187 0.000 2.103 164 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 164 K C -0.180 176.487 176.600 0.110 0.000 1.052 164 K CA 0.843 57.192 56.287 0.103 0.000 0.945 164 K CB 0.119 32.660 32.500 0.069 0.000 0.722 164 K HN 0.735 nan 8.250 nan 0.000 0.443 165 Q N 0.913 120.806 119.800 0.156 0.000 2.313 165 Q HA 0.001 4.341 4.340 -0.000 0.000 0.266 165 Q C 1.057 177.096 176.000 0.065 0.000 0.989 165 Q CA -0.043 55.822 55.803 0.104 0.000 0.890 165 Q CB 1.519 30.340 28.738 0.139 0.000 1.200 165 Q HN 0.313 nan 8.270 nan 0.000 0.396 166 S N 2.180 117.888 115.700 0.014 0.000 2.387 166 S HA -0.271 4.199 4.470 -0.000 0.000 0.230 166 S C 1.581 176.147 174.600 -0.056 0.000 1.035 166 S CA 1.460 59.656 58.200 -0.006 0.000 1.014 166 S CB -0.165 63.026 63.200 -0.015 0.000 0.836 166 S HN 0.784 nan 8.310 nan 0.000 0.466 167 Q N 0.610 120.318 119.800 -0.155 0.000 2.437 167 Q HA -0.100 4.240 4.340 -0.000 0.000 0.210 167 Q C 0.781 176.525 176.000 -0.426 0.000 0.972 167 Q CA 1.276 56.900 55.803 -0.298 0.000 0.903 167 Q CB -0.602 27.891 28.738 -0.408 0.000 0.967 167 Q HN 0.764 nan 8.270 nan 0.000 0.486 168 H N -0.725 118.336 119.070 -0.015 0.000 2.986 168 H HA 0.311 4.867 4.556 -0.000 0.000 0.267 168 H C 1.791 177.180 175.328 0.102 0.000 1.072 168 H CA -0.101 55.924 56.048 -0.039 0.000 1.202 168 H CB 0.385 30.013 29.762 -0.225 0.000 1.535 168 H HN 0.133 nan 8.280 nan 0.000 0.522 169 M N 0.859 120.569 119.600 0.182 0.000 2.146 169 M HA -0.172 4.308 4.480 -0.000 0.000 0.256 169 M C 2.187 178.569 176.300 0.138 0.000 1.075 169 M CA 2.289 57.685 55.300 0.160 0.000 1.082 169 M CB -0.742 31.907 32.600 0.081 0.000 1.355 169 M HN 0.255 nan 8.290 nan 0.000 0.402 170 T N -2.739 111.880 114.554 0.109 0.000 3.085 170 T HA -0.018 4.332 4.350 -0.000 0.000 0.263 170 T C 0.589 175.359 174.700 0.116 0.000 1.127 170 T CA 0.145 62.299 62.100 0.090 0.000 1.103 170 T CB -0.218 68.687 68.868 0.062 0.000 0.921 170 T HN 0.425 nan 8.240 nan 0.000 0.510 171 E N 1.507 121.815 120.200 0.180 0.000 2.259 171 E HA 0.332 4.682 4.350 -0.000 0.000 0.281 171 E C -0.682 176.041 176.600 0.204 0.000 1.037 171 E CA -0.599 55.918 56.400 0.196 0.000 0.854 171 E CB 0.996 30.823 29.700 0.212 0.000 1.051 171 E HN 0.107 nan 8.360 nan 0.000 0.409 172 V N 5.175 125.143 119.914 0.091 0.000 2.540 172 V HA -0.047 4.073 4.120 -0.000 0.000 0.297 172 V C 0.180 176.251 176.094 -0.039 0.000 1.024 172 V CA -0.121 62.161 62.300 -0.031 0.000 1.105 172 V CB 0.986 32.740 31.823 -0.114 0.000 0.938 172 V HN 0.476 nan 8.190 nan 0.000 0.482 173 V N 7.920 127.718 119.914 -0.193 0.000 2.470 173 V HA 0.381 4.501 4.120 -0.000 0.000 0.276 173 V C 0.490 176.491 176.094 -0.155 0.000 1.040 173 V CA -0.048 62.085 62.300 -0.279 0.000 1.008 173 V CB 0.242 31.777 31.823 -0.479 0.000 0.990 173 V HN 1.063 nan 8.190 nan 0.000 0.477 174 R N 4.034 124.521 120.500 -0.021 0.000 2.817 174 R HA 0.701 5.041 4.340 -0.000 0.000 0.268 174 R C -0.689 175.676 176.300 0.109 0.000 1.027 174 R CA -1.215 54.925 56.100 0.067 0.000 0.928 174 R CB 1.743 32.097 30.300 0.091 0.000 1.228 174 R HN 0.411 nan 8.270 nan 0.000 0.469 175 R N 0.282 120.863 120.500 0.134 0.000 2.641 175 R HA 0.171 4.511 4.340 -0.000 0.000 0.269 175 R C 0.410 176.792 176.300 0.138 0.000 1.074 175 R CA -0.170 56.008 56.100 0.129 0.000 1.133 175 R CB 0.383 30.752 30.300 0.116 0.000 1.029 175 R HN 0.802 nan 8.270 nan 0.000 0.488 176 C N 1.011 120.412 119.300 0.169 0.000 2.639 176 C HA 0.227 4.687 4.460 -0.000 0.000 0.360 176 C C -1.171 173.887 174.990 0.113 0.000 1.351 176 C CA -1.574 57.534 59.018 0.149 0.000 2.408 176 C CB 0.352 28.204 27.740 0.187 0.000 2.517 176 C HN 0.606 nan 8.230 nan 0.000 0.696 177 P HA -0.150 nan 4.420 nan 0.000 0.219 177 P C 1.305 178.644 177.300 0.066 0.000 1.146 177 P CA 2.092 65.233 63.100 0.068 0.000 0.808 177 P CB -0.262 31.475 31.700 0.061 0.000 0.779 178 H N -1.222 117.835 119.070 -0.022 0.000 2.294 178 H HA -0.049 4.507 4.556 -0.000 0.000 0.306 178 H C 1.879 177.146 175.328 -0.102 0.000 1.065 178 H CA 1.812 57.801 56.048 -0.098 0.000 1.343 178 H CB -0.918 28.725 29.762 -0.199 0.000 1.396 178 H HN 0.165 nan 8.280 nan 0.000 0.506 179 H N -0.142 118.740 119.070 -0.314 0.000 2.423 179 H HA -0.064 4.492 4.556 -0.000 0.000 0.297 179 H C 1.973 177.193 175.328 -0.180 0.000 1.075 179 H CA 1.289 57.138 56.048 -0.331 0.000 1.342 179 H CB 0.131 29.826 29.762 -0.112 0.000 1.395 179 H HN 0.746 nan 8.280 nan 0.000 0.530 180 E N 1.122 121.329 120.200 0.013 0.000 2.409 180 E HA -0.123 4.227 4.350 -0.000 0.000 0.198 180 E C 1.255 177.839 176.600 -0.027 0.000 1.024 180 E CA 0.714 57.120 56.400 0.011 0.000 0.861 180 E CB 0.133 29.857 29.700 0.040 0.000 0.788 180 E HN 0.420 nan 8.360 nan 0.000 0.521 181 R N 0.312 120.773 120.500 -0.066 0.000 2.543 181 R HA 0.173 4.513 4.340 -0.000 0.000 0.323 181 R C 1.227 177.482 176.300 -0.076 0.000 1.002 181 R CA 0.378 56.447 56.100 -0.053 0.000 1.106 181 R CB 0.498 30.784 30.300 -0.022 0.000 1.280 181 R HN 0.373 nan 8.270 nan 0.000 0.549 182 C N -0.589 118.632 119.300 -0.131 0.000 2.613 182 C HA 0.241 4.701 4.460 -0.000 0.000 0.273 182 C C 0.589 175.558 174.990 -0.036 0.000 1.304 182 C CA -0.716 58.239 59.018 -0.103 0.000 1.702 182 C CB -1.015 26.612 27.740 -0.188 0.000 1.792 182 C HN 0.328 nan 8.230 nan 0.000 0.588 183 S N 2.676 118.355 115.700 -0.036 0.000 3.484 183 S HA -0.148 4.322 4.470 -0.000 0.000 0.384 183 S C 0.007 174.593 174.600 -0.023 0.000 0.932 183 S CA 1.262 59.446 58.200 -0.028 0.000 1.293 183 S CB -1.430 61.760 63.200 -0.018 0.000 0.919 183 S HN 1.022 nan 8.310 nan 0.000 0.540 184 D N -1.178 119.204 120.400 -0.030 0.000 2.599 184 D HA 0.284 4.924 4.640 -0.000 0.000 0.249 184 D C 0.326 176.598 176.300 -0.047 0.000 1.313 184 D CA -0.119 53.866 54.000 -0.026 0.000 0.815 184 D CB 0.119 40.913 40.800 -0.010 0.000 1.077 184 D HN 0.308 nan 8.370 nan 0.000 0.492 185 S N 0.632 116.293 115.700 -0.064 0.000 2.576 185 S HA 0.103 4.572 4.470 -0.000 0.000 0.272 185 S C 0.704 175.254 174.600 -0.082 0.000 1.352 185 S CA -0.004 58.138 58.200 -0.097 0.000 1.021 185 S CB 0.691 63.822 63.200 -0.116 0.000 0.887 185 S HN 0.321 nan 8.310 nan 0.000 0.542 186 D N 0.731 121.071 120.400 -0.100 0.000 2.368 186 D HA 0.234 4.874 4.640 -0.000 0.000 0.218 186 D C 1.129 177.387 176.300 -0.069 0.000 1.112 186 D CA 0.517 54.475 54.000 -0.070 0.000 0.834 186 D CB -0.498 40.269 40.800 -0.056 0.000 0.953 186 D HN 0.857 nan 8.370 nan 0.000 0.505 187 G N 0.110 108.857 108.800 -0.089 0.000 2.176 187 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.253 187 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.253 187 G C 0.474 175.321 174.900 -0.089 0.000 0.979 187 G CA 0.525 45.580 45.100 -0.076 0.000 0.641 187 G HN 0.446 nan 8.290 nan 0.000 0.530 188 L N -0.222 120.923 121.223 -0.130 0.000 2.746 188 L HA 0.849 5.189 4.340 -0.000 0.000 0.230 188 L C 1.556 178.176 176.870 -0.417 0.000 1.034 188 L CA 1.505 56.265 54.840 -0.133 0.000 0.922 188 L CB -0.204 41.862 42.059 0.012 0.000 1.496 188 L HN 0.854 nan 8.230 nan 0.000 0.498 189 A N 1.923 124.341 122.820 -0.670 0.000 2.409 189 A HA 0.592 4.912 4.320 -0.000 0.000 0.267 189 A C -2.376 174.771 177.584 -0.729 0.000 1.127 189 A CA -0.978 50.284 52.037 -1.292 0.000 0.795 189 A CB -0.698 17.710 19.000 -0.986 0.000 1.061 189 A HN 0.206 nan 8.150 nan 0.000 0.502 190 P HA 0.111 nan 4.420 nan 0.000 0.268 190 P C -1.789 175.331 177.300 -0.301 0.000 1.205 190 P CA -1.118 61.712 63.100 -0.449 0.000 0.771 190 P CB 0.372 31.767 31.700 -0.508 0.000 0.858 191 P HA -0.160 nan 4.420 nan 0.000 0.225 191 P C 0.777 178.062 177.300 -0.025 0.000 1.148 191 P CA 1.476 64.520 63.100 -0.093 0.000 0.779 191 P CB 0.183 31.842 31.700 -0.069 0.000 0.780 192 Q N -1.351 118.450 119.800 0.001 0.000 2.311 192 Q HA -0.020 4.320 4.340 -0.000 0.000 0.203 192 Q C 0.946 177.032 176.000 0.142 0.000 0.954 192 Q CA 0.487 56.339 55.803 0.083 0.000 0.885 192 Q CB -0.624 28.172 28.738 0.097 0.000 0.963 192 Q HN 0.560 nan 8.270 nan 0.000 0.471 193 H N 0.380 119.375 119.070 -0.125 0.000 2.848 193 H HA -0.018 4.538 4.556 -0.000 0.000 0.317 193 H C 0.792 176.138 175.328 0.031 0.000 1.046 193 H CA -0.493 55.542 56.048 -0.022 0.000 1.470 193 H CB 1.218 30.948 29.762 -0.053 0.000 1.483 193 H HN 0.122 nan 8.280 nan 0.000 0.548 194 L N 5.118 126.423 121.223 0.136 0.000 2.027 194 L HA 0.012 4.352 4.340 -0.000 0.000 0.206 194 L C 0.538 177.416 176.870 0.013 0.000 1.074 194 L CA 1.608 56.489 54.840 0.069 0.000 0.745 194 L CB 0.153 42.248 42.059 0.060 0.000 0.898 194 L HN 0.485 nan 8.230 nan 0.000 0.433 195 I N 0.758 121.332 120.570 0.007 0.000 2.331 195 I HA 0.290 4.460 4.170 -0.000 0.000 0.292 195 I C 0.000 176.206 176.117 0.148 0.000 0.998 195 I CA -0.358 60.883 61.300 -0.099 0.000 1.267 195 I CB 0.997 38.872 38.000 -0.208 0.000 1.386 195 I HN 0.102 nan 8.210 nan 0.000 0.476 196 R N 4.268 124.845 120.500 0.129 0.000 2.854 196 R HA 0.776 5.116 4.340 -0.000 0.000 0.271 196 R C -1.286 175.156 176.300 0.237 0.000 0.996 196 R CA -0.992 55.282 56.100 0.290 0.000 0.961 196 R CB 2.767 33.161 30.300 0.156 0.000 1.182 196 R HN 0.306 nan 8.270 nan 0.000 0.479 197 V N 1.822 121.860 119.914 0.207 0.000 2.459 197 V HA 0.237 4.357 4.120 -0.000 0.000 0.295 197 V C -0.192 175.925 176.094 0.039 0.000 1.029 197 V CA -0.683 61.630 62.300 0.022 0.000 0.874 197 V CB 1.751 33.517 31.823 -0.096 0.000 0.985 197 V HN 0.691 nan 8.190 nan 0.000 0.438 198 E N 2.451 122.653 120.200 0.004 0.000 2.283 198 E HA 0.484 4.834 4.350 -0.000 0.000 0.271 198 E C 0.938 177.529 176.600 -0.014 0.000 1.031 198 E CA 0.038 56.443 56.400 0.009 0.000 0.868 198 E CB 1.240 30.945 29.700 0.008 0.000 1.094 198 E HN 1.027 nan 8.360 nan 0.000 0.401 199 G N 2.830 111.617 108.800 -0.023 0.000 2.390 199 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.299 199 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.299 199 G C -0.178 174.702 174.900 -0.035 0.000 1.002 199 G CA 0.522 45.601 45.100 -0.035 0.000 0.979 199 G HN 0.426 nan 8.290 nan 0.000 0.513 200 N N -0.499 118.185 118.700 -0.028 0.000 2.581 200 N HA 0.297 5.037 4.740 -0.000 0.000 0.279 200 N C 1.255 176.751 175.510 -0.023 0.000 1.124 200 N CA -0.704 52.322 53.050 -0.040 0.000 0.833 200 N CB 0.927 39.375 38.487 -0.066 0.000 1.338 200 N HN 0.042 nan 8.380 nan 0.000 0.533 201 L N 1.979 123.188 121.223 -0.023 0.000 2.456 201 L HA 0.072 4.412 4.340 -0.000 0.000 0.224 201 L C 1.679 178.540 176.870 -0.014 0.000 1.148 201 L CA 0.741 55.574 54.840 -0.011 0.000 0.825 201 L CB 0.039 42.088 42.059 -0.016 0.000 0.937 201 L HN 0.277 nan 8.230 nan 0.000 0.450 202 R N 0.196 120.678 120.500 -0.031 0.000 2.359 202 R HA 0.276 4.616 4.340 -0.000 0.000 0.231 202 R C 0.651 176.919 176.300 -0.053 0.000 0.913 202 R CA -0.166 55.911 56.100 -0.038 0.000 1.075 202 R CB 0.305 30.577 30.300 -0.047 0.000 1.087 202 R HN 0.145 nan 8.270 nan 0.000 0.515 203 A N 1.946 124.730 122.820 -0.059 0.000 2.450 203 A HA 0.101 4.421 4.320 -0.000 0.000 0.255 203 A C -0.213 177.286 177.584 -0.142 0.000 1.096 203 A CA 0.147 52.104 52.037 -0.133 0.000 0.778 203 A CB 0.266 19.180 19.000 -0.144 0.000 1.031 203 A HN 0.206 nan 8.150 nan 0.000 0.494 204 E N 0.817 120.886 120.200 -0.219 0.000 2.199 204 E HA 0.427 4.777 4.350 -0.000 0.000 0.269 204 E C -1.801 174.630 176.600 -0.283 0.000 0.899 204 E CA -0.316 56.002 56.400 -0.137 0.000 0.772 204 E CB 1.727 31.390 29.700 -0.062 0.000 1.155 204 E HN 0.649 nan 8.360 nan 0.000 0.408 205 Y N 1.792 122.075 120.300 -0.028 0.000 2.331 205 Y HA 0.308 4.857 4.550 -0.000 0.000 0.338 205 Y C -0.304 175.617 175.900 0.035 0.000 0.976 205 Y CA -0.840 57.242 58.100 -0.029 0.000 1.137 205 Y CB 1.053 39.358 38.460 -0.259 0.000 1.172 205 Y HN 0.368 nan 8.280 nan 0.000 0.478 206 L N 3.605 124.980 121.223 0.253 0.000 2.317 206 L HA 0.568 4.908 4.340 -0.000 0.000 0.281 206 L C -1.223 175.829 176.870 0.304 0.000 1.024 206 L CA -0.416 54.551 54.840 0.211 0.000 0.810 206 L CB 1.520 43.650 42.059 0.118 0.000 1.240 206 L HN 0.532 nan 8.230 nan 0.000 0.427 207 D N 3.237 123.782 120.400 0.241 0.000 2.454 207 D HA 0.185 4.825 4.640 -0.000 0.000 0.247 207 D C -1.008 175.398 176.300 0.176 0.000 1.129 207 D CA -0.183 53.987 54.000 0.284 0.000 0.877 207 D CB 0.786 41.755 40.800 0.281 0.000 1.082 207 D HN 0.484 nan 8.370 nan 0.000 0.537 208 D N 1.984 122.460 120.400 0.127 0.000 2.426 208 D HA -0.065 4.575 4.640 -0.000 0.000 0.261 208 D C 1.365 177.631 176.300 -0.056 0.000 1.245 208 D CA 0.148 54.160 54.000 0.020 0.000 0.917 208 D CB 0.763 41.550 40.800 -0.022 0.000 1.123 208 D HN 0.515 nan 8.370 nan 0.000 0.508 209 R N 2.945 123.408 120.500 -0.061 0.000 2.293 209 R HA -0.105 4.235 4.340 -0.000 0.000 0.219 209 R C 0.830 176.921 176.300 -0.349 0.000 1.091 209 R CA 1.009 57.042 56.100 -0.112 0.000 1.004 209 R CB -0.131 30.148 30.300 -0.034 0.000 0.865 209 R HN 0.411 nan 8.270 nan 0.000 0.469 210 N N 0.245 118.736 118.700 -0.349 0.000 2.420 210 N HA -0.061 4.679 4.740 -0.000 0.000 0.185 210 N C 1.218 176.371 175.510 -0.596 0.000 1.033 210 N CA 1.233 54.037 53.050 -0.410 0.000 0.879 210 N CB 0.304 38.668 38.487 -0.206 0.000 1.071 210 N HN 0.313 nan 8.380 nan 0.000 0.437 211 T N -2.369 111.945 114.554 -0.401 0.000 3.057 211 T HA 0.137 4.486 4.350 -0.000 0.000 0.254 211 T C 0.404 175.025 174.700 -0.132 0.000 1.094 211 T CA 0.024 61.975 62.100 -0.248 0.000 1.088 211 T CB -0.163 68.649 68.868 -0.093 0.000 0.934 211 T HN 0.200 nan 8.240 nan 0.000 0.497 212 F N 0.256 120.212 119.950 0.011 0.000 2.748 212 F HA -0.184 4.343 4.527 -0.000 0.000 0.370 212 F C 0.694 176.466 175.800 -0.045 0.000 0.620 212 F CA -0.095 57.913 58.000 0.014 0.000 1.233 212 F CB -2.100 36.901 39.000 0.002 0.000 1.708 212 F HN 0.236 nan 8.300 nan 0.000 0.298 213 R N 0.230 120.762 120.500 0.054 0.000 2.641 213 R HA 0.406 4.746 4.340 -0.000 0.000 0.269 213 R C 0.127 176.436 176.300 0.015 0.000 1.074 213 R CA -0.162 55.896 56.100 -0.069 0.000 1.133 213 R CB 0.386 30.653 30.300 -0.054 0.000 1.029 213 R HN 0.374 nan 8.270 nan 0.000 0.488 214 H N -0.347 118.645 119.070 -0.131 0.000 2.479 214 H HA 0.370 4.926 4.556 -0.000 0.000 0.335 214 H C -0.182 175.054 175.328 -0.154 0.000 1.142 214 H CA -0.720 55.148 56.048 -0.299 0.000 1.234 214 H CB 1.710 30.968 29.762 -0.839 0.000 1.503 214 H HN 0.661 nan 8.280 nan 0.000 0.510 215 S N 1.302 117.080 115.700 0.129 0.000 2.565 215 S HA 0.451 4.921 4.470 -0.000 0.000 0.269 215 S C -1.494 173.187 174.600 0.135 0.000 1.153 215 S CA -0.937 57.322 58.200 0.098 0.000 0.835 215 S CB 1.803 65.031 63.200 0.047 0.000 1.122 215 S HN 0.446 nan 8.310 nan 0.000 0.462 216 V N 1.293 121.220 119.914 0.021 0.000 2.588 216 V HA 0.883 5.003 4.120 -0.000 0.000 0.304 216 V C -1.041 174.982 176.094 -0.117 0.000 1.042 216 V CA -0.451 61.730 62.300 -0.199 0.000 0.877 216 V CB 1.369 32.992 31.823 -0.334 0.000 0.996 216 V HN 1.198 nan 8.190 nan 0.000 0.425 217 V N 7.493 127.307 119.914 -0.165 0.000 2.735 217 V HA 0.900 5.020 4.120 -0.000 0.000 0.310 217 V C -0.778 175.252 176.094 -0.106 0.000 1.061 217 V CA 0.211 62.462 62.300 -0.082 0.000 0.913 217 V CB 2.269 34.062 31.823 -0.050 0.000 1.005 217 V HN 1.325 nan 8.190 nan 0.000 0.428 218 V N 3.535 123.410 119.914 -0.065 0.000 3.040 218 V HA 0.808 4.928 4.120 -0.000 0.000 0.312 218 V C -2.945 173.121 176.094 -0.046 0.000 1.115 218 V CA -2.734 59.522 62.300 -0.073 0.000 0.998 218 V CB 1.849 33.616 31.823 -0.094 0.000 1.042 218 V HN 0.740 nan 8.190 nan 0.000 0.433 219 P HA 0.218 nan 4.420 nan 0.000 0.271 219 P C -1.323 175.957 177.300 -0.032 0.000 1.216 219 P CA 0.146 63.226 63.100 -0.034 0.000 0.776 219 P CB 0.073 31.742 31.700 -0.051 0.000 0.881 220 Y N 2.675 122.917 120.300 -0.095 0.000 2.377 220 Y HA 0.165 4.715 4.550 -0.000 0.000 0.330 220 Y C 0.035 175.878 175.900 -0.095 0.000 1.108 220 Y CA 0.146 58.186 58.100 -0.100 0.000 1.308 220 Y CB 0.483 38.868 38.460 -0.125 0.000 1.216 220 Y HN 0.373 nan 8.280 nan 0.000 0.518 221 E N 8.475 128.110 120.200 -0.942 0.000 2.176 221 E HA 0.324 4.674 4.350 -0.000 0.000 0.267 221 E C -2.608 173.414 176.600 -0.963 0.000 0.893 221 E CA -2.345 53.637 56.400 -0.696 0.000 0.761 221 E CB 1.365 30.831 29.700 -0.390 0.000 1.133 221 E HN 0.518 nan 8.360 nan 0.000 0.409 222 P HA 0.047 nan 4.420 nan 0.000 0.270 222 P C -2.486 174.669 177.300 -0.240 0.000 1.223 222 P CA -0.965 61.975 63.100 -0.267 0.000 0.785 222 P CB -0.123 31.551 31.700 -0.044 0.000 0.923 223 P HA 0.046 nan 4.420 nan 0.000 0.269 223 P C -0.206 177.022 177.300 -0.119 0.000 1.209 223 P CA 0.036 63.037 63.100 -0.165 0.000 0.776 223 P CB 0.315 31.921 31.700 -0.156 0.000 0.876 224 E N 0.928 121.059 120.200 -0.115 0.000 2.280 224 E HA 0.292 4.642 4.350 -0.000 0.000 0.261 224 E C -0.679 175.885 176.600 -0.060 0.000 1.088 224 E CA -1.036 55.315 56.400 -0.082 0.000 0.915 224 E CB 0.363 30.016 29.700 -0.079 0.000 1.141 224 E HN 0.020 nan 8.360 nan 0.000 0.433 225 V N 1.565 121.453 119.914 -0.043 0.000 2.583 225 V HA 0.104 4.224 4.120 -0.000 0.000 0.302 225 V C 1.441 177.519 176.094 -0.026 0.000 1.033 225 V CA 1.770 64.052 62.300 -0.029 0.000 1.194 225 V CB -0.501 31.309 31.823 -0.022 0.000 0.879 225 V HN 1.063 nan 8.190 nan 0.000 0.482 226 G N 3.714 112.503 108.800 -0.018 0.000 2.234 226 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.235 226 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.235 226 G C 0.290 175.181 174.900 -0.015 0.000 0.997 226 G CA 0.150 45.244 45.100 -0.011 0.000 0.623 226 G HN 0.802 nan 8.290 nan 0.000 0.514 227 S N 0.218 115.895 115.700 -0.039 0.000 2.593 227 S HA 0.610 5.080 4.470 -0.000 0.000 0.297 227 S C 0.086 174.638 174.600 -0.080 0.000 1.112 227 S CA -0.468 57.693 58.200 -0.066 0.000 1.043 227 S CB 1.714 64.849 63.200 -0.109 0.000 1.054 227 S HN 0.241 nan 8.310 nan 0.000 0.516 228 D N 0.458 120.791 120.400 -0.111 0.000 2.433 228 D HA 0.193 4.833 4.640 -0.000 0.000 0.211 228 D C 0.340 176.360 176.300 -0.466 0.000 1.114 228 D CA 0.300 54.234 54.000 -0.111 0.000 0.837 228 D CB 0.472 41.357 40.800 0.142 0.000 0.984 228 D HN 0.596 nan 8.370 nan 0.000 0.505 229 C N -1.179 117.737 119.300 -0.640 0.000 3.291 229 C HA 0.730 5.190 4.460 -0.000 0.000 0.316 229 C C -0.353 174.324 174.990 -0.522 0.000 1.391 229 C CA -0.576 57.894 59.018 -0.914 0.000 1.394 229 C CB 1.545 28.126 27.740 -1.931 0.000 1.744 229 C HN -0.069 nan 8.230 nan 0.000 0.461 230 T N 1.899 116.181 114.554 -0.454 0.000 2.823 230 T HA 0.698 5.048 4.350 -0.000 0.000 0.279 230 T C -0.305 174.203 174.700 -0.321 0.000 0.998 230 T CA -0.000 61.902 62.100 -0.329 0.000 0.994 230 T CB 1.556 70.234 68.868 -0.316 0.000 0.960 230 T HN 0.890 nan 8.240 nan 0.000 0.448 231 T N 3.323 117.701 114.554 -0.294 0.000 2.829 231 T HA 0.620 4.970 4.350 -0.000 0.000 0.280 231 T C -0.238 174.218 174.700 -0.406 0.000 0.999 231 T CA -0.519 61.372 62.100 -0.348 0.000 0.983 231 T CB 0.727 69.387 68.868 -0.347 0.000 0.968 231 T HN 0.403 nan 8.240 nan 0.000 0.446 232 I N 2.517 122.808 120.570 -0.464 0.000 2.441 232 I HA 0.355 4.525 4.170 -0.000 0.000 0.295 232 I C -0.512 175.178 176.117 -0.711 0.000 0.994 232 I CA -0.944 60.036 61.300 -0.533 0.000 1.144 232 I CB 1.553 39.218 38.000 -0.560 0.000 1.314 232 I HN 0.659 nan 8.210 nan 0.000 0.445 233 H N 5.187 124.042 119.070 -0.359 0.000 2.581 233 H HA 0.413 4.969 4.556 -0.000 0.000 0.308 233 H C -1.208 173.972 175.328 -0.247 0.000 1.040 233 H CA -0.212 55.709 56.048 -0.211 0.000 1.231 233 H CB 0.579 30.275 29.762 -0.110 0.000 1.396 233 H HN 0.310 nan 8.280 nan 0.000 0.467 234 Y N 1.314 121.666 120.300 0.087 0.000 2.488 234 Y HA 0.339 4.889 4.550 -0.000 0.000 0.325 234 Y C 0.403 176.317 175.900 0.024 0.000 1.204 234 Y CA -0.689 57.423 58.100 0.021 0.000 1.229 234 Y CB 1.261 39.714 38.460 -0.011 0.000 1.274 234 Y HN 0.603 nan 8.280 nan 0.000 0.493 235 N N -0.003 118.754 118.700 0.095 0.000 2.225 235 N HA 0.368 5.108 4.740 -0.000 0.000 0.298 235 N C -2.099 173.318 175.510 -0.155 0.000 1.076 235 N CA -0.823 52.258 53.050 0.051 0.000 0.792 235 N CB 1.718 40.230 38.487 0.043 0.000 1.498 235 N HN 0.407 nan 8.380 nan 0.000 0.474 236 Y N 1.609 121.938 120.300 0.048 0.000 2.328 236 Y HA 0.288 4.838 4.550 -0.000 0.000 0.337 236 Y C 0.642 176.487 175.900 -0.092 0.000 0.966 236 Y CA -0.780 57.316 58.100 -0.007 0.000 1.136 236 Y CB 1.281 39.731 38.460 -0.015 0.000 1.170 236 Y HN 0.437 nan 8.280 nan 0.000 0.470 237 M N 1.998 121.590 119.600 -0.014 0.000 2.505 237 M HA 0.187 4.667 4.480 -0.000 0.000 0.230 237 M C -0.551 175.574 176.300 -0.291 0.000 1.153 237 M CA 0.264 55.482 55.300 -0.137 0.000 0.997 237 M CB -0.947 31.600 32.600 -0.089 0.000 1.606 237 M HN 0.524 nan 8.290 nan 0.000 0.481 238 C N -1.114 118.054 119.300 -0.220 0.000 3.239 238 C HA 0.548 5.008 4.460 -0.000 0.000 0.317 238 C C -0.557 174.349 174.990 -0.140 0.000 1.310 238 C CA -1.051 57.840 59.018 -0.212 0.000 1.371 238 C CB 1.742 29.502 27.740 0.034 0.000 1.714 238 C HN 0.385 nan 8.230 nan 0.000 0.473 239 Y N 0.872 121.183 120.300 0.018 0.000 2.307 239 Y HA 0.196 4.746 4.550 -0.000 0.000 0.324 239 Y C 1.721 177.624 175.900 0.006 0.000 1.238 239 Y CA 0.420 58.520 58.100 0.001 0.000 1.280 239 Y CB 0.967 39.448 38.460 0.035 0.000 1.248 239 Y HN 0.735 nan 8.280 nan 0.000 0.508 240 S N 0.156 115.925 115.700 0.114 0.000 2.419 240 S HA -0.188 4.282 4.470 -0.000 0.000 0.235 240 S C 1.857 176.542 174.600 0.141 0.000 1.019 240 S CA 1.585 59.841 58.200 0.093 0.000 0.982 240 S CB -0.388 62.837 63.200 0.042 0.000 0.789 240 S HN 0.772 nan 8.310 nan 0.000 0.490 241 S N -0.262 115.525 115.700 0.146 0.000 2.603 241 S HA 0.093 4.563 4.470 -0.000 0.000 0.220 241 S C 0.657 175.330 174.600 0.122 0.000 0.967 241 S CA -0.356 57.911 58.200 0.112 0.000 0.920 241 S CB -0.849 62.384 63.200 0.054 0.000 0.773 241 S HN 0.387 nan 8.310 nan 0.000 0.529 242 C N 4.647 124.061 119.300 0.190 0.000 2.517 242 C HA 0.193 4.653 4.460 -0.000 0.000 0.403 242 C C 0.869 175.937 174.990 0.130 0.000 1.467 242 C CA -0.352 58.786 59.018 0.201 0.000 1.542 242 C CB -1.356 26.557 27.740 0.288 0.000 2.482 242 C HN 0.541 nan 8.230 nan 0.000 0.610 243 M N 3.335 122.993 119.600 0.096 0.000 2.228 243 M HA 0.255 4.735 4.480 -0.000 0.000 0.351 243 M C 1.410 177.750 176.300 0.067 0.000 1.233 243 M CA 0.795 56.131 55.300 0.060 0.000 1.129 243 M CB -0.540 32.081 32.600 0.035 0.000 1.604 243 M HN 1.065 nan 8.290 nan 0.000 0.457 244 G N 2.020 110.847 108.800 0.046 0.000 2.179 244 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.260 244 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.260 244 G C 0.468 175.409 174.900 0.069 0.000 0.977 244 G CA 0.491 45.620 45.100 0.048 0.000 0.641 244 G HN 1.055 nan 8.290 nan 0.000 0.533 245 G N -1.066 107.790 108.800 0.092 0.000 3.387 245 G HA2 0.547 4.507 3.960 -0.000 0.000 0.194 245 G HA3 0.547 4.507 3.960 -0.000 0.000 0.194 245 G C 1.317 176.307 174.900 0.149 0.000 1.417 245 G CA 0.389 45.566 45.100 0.129 0.000 0.777 245 G HN 0.221 nan 8.290 nan 0.000 0.721 246 M N 0.313 120.030 119.600 0.194 0.000 2.279 246 M HA -0.020 4.460 4.480 -0.000 0.000 0.264 246 M C 1.157 177.516 176.300 0.100 0.000 1.062 246 M CA 1.110 56.565 55.300 0.259 0.000 1.099 246 M CB -0.302 32.440 32.600 0.238 0.000 1.394 246 M HN 0.508 nan 8.290 nan 0.000 0.426 247 N N 1.816 120.560 118.700 0.073 0.000 2.714 247 N HA -0.239 4.501 4.740 -0.000 0.000 0.252 247 N C -0.465 175.050 175.510 0.007 0.000 1.014 247 N CA 1.180 54.242 53.050 0.020 0.000 0.735 247 N CB -0.695 37.768 38.487 -0.040 0.000 0.924 247 N HN 0.545 nan 8.380 nan 0.000 0.540 248 R N -3.104 117.433 120.500 0.063 0.000 3.954 248 R HA -0.252 4.088 4.340 -0.000 0.000 0.422 248 R C -0.446 175.894 176.300 0.068 0.000 1.091 248 R CA 1.495 57.644 56.100 0.081 0.000 1.168 248 R CB -1.449 28.885 30.300 0.056 0.000 1.752 248 R HN 0.517 nan 8.270 nan 0.000 0.547 249 R N 1.953 122.478 120.500 0.042 0.000 2.308 249 R HA 0.250 4.590 4.340 -0.000 0.000 0.305 249 R C -2.014 174.395 176.300 0.181 0.000 1.053 249 R CA -1.652 54.469 56.100 0.035 0.000 0.957 249 R CB 0.614 30.774 30.300 -0.232 0.000 1.022 249 R HN -0.047 nan 8.270 nan 0.000 0.461 250 P HA 0.071 nan 4.420 nan 0.000 0.271 250 P C -0.499 176.892 177.300 0.152 0.000 1.218 250 P CA 0.056 63.231 63.100 0.126 0.000 0.780 250 P CB 0.710 32.447 31.700 0.061 0.000 0.901 251 I N -1.070 119.525 120.570 0.041 0.000 3.002 251 I HA 0.637 4.807 4.170 -0.000 0.000 0.310 251 I C -1.194 174.861 176.117 -0.103 0.000 1.087 251 I CA -1.511 59.756 61.300 -0.055 0.000 1.017 251 I CB 1.771 39.673 38.000 -0.163 0.000 1.226 251 I HN -0.017 nan 8.210 nan 0.000 0.443 252 L N 1.749 122.888 121.223 -0.140 0.000 2.354 252 L HA 0.614 4.954 4.340 -0.000 0.000 0.269 252 L C -0.223 176.483 176.870 -0.274 0.000 1.005 252 L CA -0.198 54.528 54.840 -0.189 0.000 0.819 252 L CB 1.992 43.979 42.059 -0.120 0.000 1.311 252 L HN 0.721 nan 8.230 nan 0.000 0.423 253 T N 3.884 118.138 114.554 -0.501 0.000 2.771 253 T HA 0.664 5.014 4.350 -0.000 0.000 0.281 253 T C -0.054 174.372 174.700 -0.457 0.000 0.982 253 T CA -0.167 61.618 62.100 -0.525 0.000 0.978 253 T CB 0.703 69.085 68.868 -0.811 0.000 0.930 253 T HN 0.255 nan 8.240 nan 0.000 0.447 254 I N 4.349 124.786 120.570 -0.222 0.000 2.354 254 I HA 0.406 4.576 4.170 -0.000 0.000 0.292 254 I C -0.470 175.640 176.117 -0.011 0.000 0.989 254 I CA -0.884 60.367 61.300 -0.081 0.000 1.188 254 I CB 1.247 39.225 38.000 -0.037 0.000 1.342 254 I HN 0.325 nan 8.210 nan 0.000 0.457 255 I N 5.614 126.252 120.570 0.112 0.000 2.362 255 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 255 I C 0.258 176.512 176.117 0.228 0.000 0.994 255 I CA -0.329 61.091 61.300 0.201 0.000 1.158 255 I CB 1.524 39.741 38.000 0.362 0.000 1.315 255 I HN 0.553 nan 8.210 nan 0.000 0.451 256 T N 4.165 118.783 114.554 0.106 0.000 2.841 256 T HA 0.634 4.984 4.350 -0.000 0.000 0.283 256 T C -0.612 173.976 174.700 -0.187 0.000 1.000 256 T CA -0.774 61.330 62.100 0.007 0.000 0.977 256 T CB 2.237 71.112 68.868 0.012 0.000 0.979 256 T HN 0.270 nan 8.240 nan 0.000 0.446 257 L N 2.373 123.322 121.223 -0.457 0.000 2.275 257 L HA 0.562 4.902 4.340 -0.000 0.000 0.288 257 L C -0.281 176.423 176.870 -0.277 0.000 1.046 257 L CA 0.087 54.571 54.840 -0.593 0.000 0.805 257 L CB 0.515 41.924 42.059 -1.084 0.000 1.193 257 L HN 0.807 nan 8.230 nan 0.000 0.426 258 E N 2.120 122.205 120.200 -0.191 0.000 2.312 258 E HA 0.362 4.712 4.350 -0.000 0.000 0.267 258 E C -1.266 175.275 176.600 -0.097 0.000 0.894 258 E CA -0.915 55.424 56.400 -0.102 0.000 0.773 258 E CB 1.619 31.280 29.700 -0.064 0.000 1.241 258 E HN 0.688 nan 8.360 nan 0.000 0.432 259 D N -0.224 120.141 120.400 -0.057 0.000 2.447 259 D HA -0.019 4.621 4.640 -0.000 0.000 0.265 259 D C 0.988 177.264 176.300 -0.039 0.000 1.250 259 D CA -0.407 53.563 54.000 -0.051 0.000 1.046 259 D CB 0.348 41.137 40.800 -0.018 0.000 1.095 259 D HN 0.333 nan 8.370 nan 0.000 0.555 260 S N -1.256 114.425 115.700 -0.031 0.000 2.469 260 S HA -0.138 4.332 4.470 -0.000 0.000 0.238 260 S C 1.470 176.059 174.600 -0.018 0.000 0.998 260 S CA 0.803 58.988 58.200 -0.024 0.000 0.957 260 S CB -0.562 62.626 63.200 -0.020 0.000 0.764 260 S HN 0.367 nan 8.310 nan 0.000 0.514 261 S N 0.225 115.917 115.700 -0.015 0.000 2.556 261 S HA 0.484 4.954 4.470 -0.000 0.000 0.216 261 S C 1.371 175.963 174.600 -0.012 0.000 0.970 261 S CA 0.269 58.462 58.200 -0.011 0.000 0.912 261 S CB 0.254 63.450 63.200 -0.007 0.000 0.790 261 S HN 1.033 nan 8.310 nan 0.000 0.504 262 G N 2.206 110.996 108.800 -0.017 0.000 2.157 262 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.239 262 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.239 262 G C -0.216 174.676 174.900 -0.013 0.000 0.982 262 G CA -0.506 44.584 45.100 -0.017 0.000 0.650 262 G HN 0.432 nan 8.290 nan 0.000 0.527 263 N N 0.039 118.734 118.700 -0.008 0.000 2.525 263 N HA 0.379 5.119 4.740 -0.000 0.000 0.271 263 N C 0.330 175.846 175.510 0.011 0.000 1.194 263 N CA -0.386 52.665 53.050 0.002 0.000 0.964 263 N CB 1.449 39.942 38.487 0.009 0.000 1.126 263 N HN 0.328 nan 8.380 nan 0.000 0.452 264 L N 2.134 123.374 121.223 0.028 0.000 2.462 264 L HA 0.071 4.411 4.340 -0.000 0.000 0.272 264 L C 0.707 177.660 176.870 0.138 0.000 1.166 264 L CA 0.510 55.390 54.840 0.067 0.000 0.880 264 L CB 0.121 42.222 42.059 0.071 0.000 1.142 264 L HN 0.549 nan 8.230 nan 0.000 0.473 265 L N 4.464 125.747 121.223 0.100 0.000 2.609 265 L HA 0.514 4.854 4.340 -0.000 0.000 0.230 265 L C 0.839 177.729 176.870 0.034 0.000 1.064 265 L CA 0.295 55.200 54.840 0.108 0.000 0.873 265 L CB 0.257 42.322 42.059 0.010 0.000 1.139 265 L HN 0.789 nan 8.230 nan 0.000 0.490 266 G N 0.033 108.831 108.800 -0.003 0.000 2.632 266 G HA2 0.547 4.507 3.960 -0.000 0.000 0.292 266 G HA3 0.547 4.507 3.960 -0.000 0.000 0.292 266 G C -1.938 173.057 174.900 0.158 0.000 1.465 266 G CA -0.481 44.616 45.100 -0.006 0.000 0.824 266 G HN -0.101 nan 8.290 nan 0.000 0.509 267 R N 0.500 121.230 120.500 0.383 0.000 2.604 267 R HA 0.602 4.942 4.340 -0.000 0.000 0.270 267 R C -2.301 174.229 176.300 0.383 0.000 1.052 267 R CA -0.617 55.706 56.100 0.371 0.000 0.902 267 R CB 2.567 33.030 30.300 0.272 0.000 1.233 267 R HN 0.593 nan 8.270 nan 0.000 0.455 268 D N 0.353 120.967 120.400 0.356 0.000 2.596 268 D HA 0.549 5.189 4.640 -0.000 0.000 0.262 268 D C -1.711 174.738 176.300 0.249 0.000 1.210 268 D CA 0.054 54.209 54.000 0.258 0.000 0.873 268 D CB 2.450 43.352 40.800 0.171 0.000 1.408 268 D HN 0.620 nan 8.370 nan 0.000 0.441 269 S N -0.470 115.389 115.700 0.264 0.000 2.611 269 S HA 0.823 5.293 4.470 -0.000 0.000 0.268 269 S C -1.470 173.334 174.600 0.339 0.000 1.156 269 S CA -0.958 57.360 58.200 0.196 0.000 0.817 269 S CB 1.284 64.519 63.200 0.059 0.000 1.122 269 S HN 0.593 nan 8.310 nan 0.000 0.466 270 F N -1.326 118.695 119.950 0.117 0.000 2.678 270 F HA 0.775 5.302 4.527 -0.000 0.000 0.308 270 F C -0.719 175.095 175.800 0.024 0.000 1.118 270 F CA -0.976 57.082 58.000 0.097 0.000 0.959 270 F CB 0.993 40.082 39.000 0.147 0.000 1.305 270 F HN 0.855 nan 8.300 nan 0.000 0.443 271 E N 1.248 121.510 120.200 0.103 0.000 2.349 271 E HA 0.663 5.013 4.350 -0.000 0.000 0.265 271 E C -1.542 175.032 176.600 -0.044 0.000 1.064 271 E CA -0.703 55.669 56.400 -0.045 0.000 0.886 271 E CB 1.639 31.301 29.700 -0.064 0.000 1.036 271 E HN 0.609 nan 8.360 nan 0.000 0.413 272 V N 2.663 122.484 119.914 -0.156 0.000 2.789 272 V HA 0.259 4.379 4.120 -0.000 0.000 0.311 272 V C -1.200 174.765 176.094 -0.214 0.000 1.073 272 V CA -0.798 61.360 62.300 -0.237 0.000 0.921 272 V CB 1.697 33.260 31.823 -0.434 0.000 1.009 272 V HN 0.714 nan 8.190 nan 0.000 0.426 273 H N 2.593 121.427 119.070 -0.393 0.000 2.906 273 H HA 0.650 5.206 4.556 -0.000 0.000 0.324 273 H C -1.247 174.009 175.328 -0.120 0.000 0.973 273 H CA -0.404 55.491 56.048 -0.255 0.000 1.321 273 H CB 1.690 31.252 29.762 -0.334 0.000 1.535 273 H HN 0.400 nan 8.280 nan 0.000 0.518 274 V N 6.362 126.054 119.914 -0.369 0.000 2.364 274 V HA 0.338 4.458 4.120 -0.000 0.000 0.272 274 V C 0.306 176.308 176.094 -0.152 0.000 1.036 274 V CA -0.248 61.928 62.300 -0.206 0.000 0.880 274 V CB -0.238 31.501 31.823 -0.140 0.000 0.991 274 V HN 0.997 nan 8.190 nan 0.000 0.460 275 C N 2.664 121.978 119.300 0.023 0.000 3.285 275 C HA 0.902 5.362 4.460 -0.000 0.000 0.320 275 C C 1.483 176.651 174.990 0.297 0.000 1.411 275 C CA -0.154 58.957 59.018 0.155 0.000 1.429 275 C CB 1.351 29.135 27.740 0.074 0.000 1.812 275 C HN 0.807 nan 8.230 nan 0.000 0.454 276 A N -0.630 122.309 122.820 0.198 0.000 1.897 276 A HA 0.146 4.466 4.320 -0.000 0.000 0.215 276 A C 1.168 178.834 177.584 0.137 0.000 1.181 276 A CA 1.765 53.906 52.037 0.174 0.000 0.620 276 A CB -0.585 18.444 19.000 0.047 0.000 0.821 276 A HN 1.404 nan 8.150 nan 0.000 0.443 277 C N 0.165 119.537 119.300 0.119 0.000 2.816 277 C HA 0.575 5.035 4.460 -0.000 0.000 0.255 277 C C -1.795 173.252 174.990 0.094 0.000 1.141 277 C CA -1.690 57.382 59.018 0.090 0.000 1.554 277 C CB 0.068 27.842 27.740 0.056 0.000 1.778 277 C HN 0.312 nan 8.230 nan 0.000 0.429 278 P HA -0.070 nan 4.420 nan 0.000 0.216 278 P C 1.663 178.933 177.300 -0.050 0.000 1.153 278 P CA 2.077 65.259 63.100 0.136 0.000 0.858 278 P CB 0.136 31.948 31.700 0.186 0.000 0.789 279 G N -0.077 108.707 108.800 -0.027 0.000 2.446 279 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 279 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 279 G C 1.742 176.567 174.900 -0.125 0.000 1.168 279 G CA 0.870 45.926 45.100 -0.074 0.000 0.771 279 G HN 0.239 nan 8.290 nan 0.000 0.551 280 R N 0.308 120.759 120.500 -0.081 0.000 2.066 280 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 280 R C 2.042 178.260 176.300 -0.136 0.000 1.131 280 R CA 1.713 57.765 56.100 -0.081 0.000 0.955 280 R CB -0.353 29.929 30.300 -0.029 0.000 0.851 280 R HN 0.187 nan 8.270 nan 0.000 0.432 281 D N 0.083 120.397 120.400 -0.143 0.000 2.117 281 D HA -0.174 4.465 4.640 -0.000 0.000 0.197 281 D C 1.935 177.899 176.300 -0.561 0.000 0.987 281 D CA 1.149 55.039 54.000 -0.183 0.000 0.829 281 D CB -0.203 40.646 40.800 0.082 0.000 0.961 281 D HN 0.263 nan 8.370 nan 0.000 0.460 282 R N 0.584 120.490 120.500 -0.990 0.000 2.075 282 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 282 R C 2.166 178.188 176.300 -0.465 0.000 1.126 282 R CA 0.967 56.365 56.100 -1.170 0.000 0.963 282 R CB 0.089 29.807 30.300 -0.970 0.000 0.858 282 R HN 0.064 nan 8.270 nan 0.000 0.435 283 R N -0.621 119.698 120.500 -0.302 0.000 2.081 283 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 283 R C 2.212 178.434 176.300 -0.130 0.000 1.131 283 R CA 2.024 58.023 56.100 -0.167 0.000 0.960 283 R CB -0.274 29.956 30.300 -0.117 0.000 0.856 283 R HN 0.276 nan 8.270 nan 0.000 0.436 284 T N 0.649 115.124 114.554 -0.133 0.000 2.737 284 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 284 T C 1.522 176.181 174.700 -0.068 0.000 1.038 284 T CA 1.267 63.318 62.100 -0.082 0.000 1.144 284 T CB -0.085 68.746 68.868 -0.062 0.000 0.866 284 T HN 0.357 nan 8.240 nan 0.000 0.434 285 E N 0.787 120.938 120.200 -0.082 0.000 2.106 285 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 285 E C 2.314 178.899 176.600 -0.025 0.000 0.984 285 E CA 0.902 57.289 56.400 -0.021 0.000 0.806 285 E CB -0.053 29.695 29.700 0.080 0.000 0.750 285 E HN 0.597 nan 8.360 nan 0.000 0.458 286 E N 0.479 120.644 120.200 -0.060 0.000 2.208 286 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 286 E C 1.941 178.518 176.600 -0.039 0.000 0.988 286 E CA 0.664 57.036 56.400 -0.047 0.000 0.828 286 E CB 0.089 29.748 29.700 -0.068 0.000 0.763 286 E HN 0.082 nan 8.360 nan 0.000 0.478 287 E N 1.697 121.871 120.200 -0.044 0.000 2.047 287 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 287 E C 1.587 178.173 176.600 -0.024 0.000 0.987 287 E CA 1.366 57.745 56.400 -0.033 0.000 0.799 287 E CB -0.214 29.465 29.700 -0.035 0.000 0.752 287 E HN 0.079 nan 8.360 nan 0.000 0.449 288 N N 0.160 118.846 118.700 -0.023 0.000 2.192 288 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 288 N C 1.577 177.079 175.510 -0.012 0.000 1.013 288 N CA 1.159 54.200 53.050 -0.015 0.000 0.863 288 N CB -0.404 38.075 38.487 -0.013 0.000 0.990 288 N HN 0.232 nan 8.380 nan 0.000 0.430 289 L N 0.629 121.845 121.223 -0.012 0.000 2.217 289 L HA 0.048 4.388 4.340 -0.000 0.000 0.211 289 L C 1.186 178.050 176.870 -0.011 0.000 1.107 289 L CA 0.965 55.800 54.840 -0.010 0.000 0.783 289 L CB -0.212 41.841 42.059 -0.010 0.000 0.919 289 L HN 0.044 nan 8.230 nan 0.000 0.442 290 R N 0.000 120.492 120.500 -0.014 0.000 2.786 290 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 290 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 290 R CB 0.000 30.291 30.300 -0.016 0.000 0.687 290 R HN 0.000 nan 8.270 nan 0.000 0.535