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 2x0u_1_A DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKLFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRAEY LDDRNTFRHS VVVPCEPPEV GSDCTTIHYN YMCYSSCMGG DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRDSFEVRVC 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 0.000 174.608 174.600 0.014 0.000 1.055 96 S CA 0.000 58.207 58.200 0.012 0.000 1.107 96 S CB 0.000 63.212 63.200 0.020 0.000 0.593 97 V N 3.168 123.086 119.914 0.006 0.000 2.569 97 V HA 0.607 4.727 4.120 0.000 0.000 0.301 97 V C -2.738 173.354 176.094 -0.003 0.000 1.044 97 V CA -1.424 60.880 62.300 0.006 0.000 0.874 97 V CB 1.343 33.173 31.823 0.012 0.000 1.002 97 V HN 0.240 nan 8.190 nan 0.000 0.424 98 P HA 0.212 nan 4.420 nan 0.000 0.268 98 P C -0.008 177.287 177.300 -0.008 0.000 1.205 98 P CA 0.176 63.268 63.100 -0.014 0.000 0.771 98 P CB 0.611 32.298 31.700 -0.023 0.000 0.858 99 S N 1.320 117.016 115.700 -0.006 0.000 2.572 99 S HA 0.030 4.500 4.470 0.000 0.000 0.279 99 S C 0.709 175.315 174.600 0.011 0.000 1.341 99 S CA -0.233 57.967 58.200 0.000 0.000 1.043 99 S CB 0.115 63.311 63.200 -0.006 0.000 0.887 99 S HN 0.570 nan 8.310 nan 0.000 0.516 100 Q N 1.658 121.470 119.800 0.019 0.000 2.135 100 Q HA 0.351 4.691 4.340 0.000 0.000 0.222 100 Q C -0.331 175.703 176.000 0.056 0.000 0.808 100 Q CA -0.634 55.188 55.803 0.032 0.000 1.049 100 Q CB 0.048 28.797 28.738 0.018 0.000 1.168 100 Q HN 0.402 nan 8.270 nan 0.000 0.483 101 K N 1.970 122.404 120.400 0.056 0.000 2.379 101 K HA 0.122 4.442 4.320 0.000 0.000 0.284 101 K C -0.639 176.038 176.600 0.128 0.000 1.044 101 K CA 0.190 56.521 56.287 0.073 0.000 0.974 101 K CB 0.772 33.299 32.500 0.045 0.000 0.962 101 K HN 0.024 nan 8.250 nan 0.000 0.474 102 T N 5.008 119.645 114.554 0.139 0.000 2.902 102 T HA 0.030 4.380 4.350 0.000 0.000 0.301 102 T C -1.058 173.793 174.700 0.252 0.000 1.012 102 T CA 0.500 62.707 62.100 0.179 0.000 1.151 102 T CB -0.127 68.824 68.868 0.138 0.000 0.946 102 T HN 0.479 nan 8.240 nan 0.000 0.542 103 Y N 2.551 122.922 120.300 0.119 0.000 2.301 103 Y HA 0.252 4.802 4.550 0.000 0.000 0.325 103 Y C 0.742 176.738 175.900 0.161 0.000 1.103 103 Y CA -0.893 57.274 58.100 0.111 0.000 1.182 103 Y CB 0.880 39.393 38.460 0.089 0.000 1.139 103 Y HN 0.641 nan 8.280 nan 0.000 0.443 104 Q N 4.058 123.755 119.800 -0.171 0.000 2.172 104 Q HA 0.171 4.511 4.340 0.000 0.000 0.200 104 Q C 1.150 176.917 176.000 -0.388 0.000 0.964 104 Q CA 1.132 56.846 55.803 -0.150 0.000 0.855 104 Q CB 0.089 28.787 28.738 -0.067 0.000 0.918 104 Q HN 1.060 nan 8.270 nan 0.000 0.444 105 G N 0.616 108.852 108.800 -0.939 0.000 2.697 105 G HA2 -0.348 3.612 3.960 0.000 0.000 0.240 105 G HA3 -0.348 3.612 3.960 0.000 0.000 0.240 105 G C 0.579 175.272 174.900 -0.346 0.000 1.346 105 G CA 0.322 44.907 45.100 -0.859 0.000 0.887 105 G HN 0.412 nan 8.290 nan 0.000 0.569 106 S N -1.588 113.913 115.700 -0.332 0.000 2.474 106 S HA 0.013 4.483 4.470 0.000 0.000 0.235 106 S C 1.674 175.951 174.600 -0.538 0.000 0.997 106 S CA 2.124 60.057 58.200 -0.446 0.000 0.949 106 S CB -0.164 62.695 63.200 -0.570 0.000 0.766 106 S HN 0.758 nan 8.310 nan 0.000 0.517 107 Y N 1.597 121.882 120.300 -0.026 0.000 2.458 107 Y HA 0.457 5.007 4.550 0.000 0.000 0.256 107 Y C 1.697 177.626 175.900 0.048 0.000 1.159 107 Y CA -0.687 57.423 58.100 0.017 0.000 1.261 107 Y CB -0.302 38.174 38.460 0.026 0.000 1.119 107 Y HN 0.345 nan 8.280 nan 0.000 0.524 108 G N 1.144 110.000 108.800 0.093 0.000 2.314 108 G HA2 -0.346 3.614 3.960 0.000 0.000 0.292 108 G HA3 -0.346 3.614 3.960 0.000 0.000 0.292 108 G C -0.177 174.817 174.900 0.156 0.000 1.059 108 G CA -0.166 44.983 45.100 0.081 0.000 0.982 108 G HN 0.326 nan 8.290 nan 0.000 0.505 109 F N 2.299 122.264 119.950 0.026 0.000 2.456 109 F HA 0.675 5.202 4.527 0.000 0.000 0.358 109 F C 0.763 176.597 175.800 0.056 0.000 1.095 109 F CA -0.560 57.472 58.000 0.054 0.000 1.216 109 F CB 0.612 39.637 39.000 0.042 0.000 1.125 109 F HN 0.584 nan 8.300 nan 0.000 0.549 110 R N 6.285 126.404 120.500 -0.635 0.000 2.692 110 R HA 0.440 4.780 4.340 0.000 0.000 0.269 110 R C -2.179 173.803 176.300 -0.531 0.000 1.030 110 R CA -0.879 54.895 56.100 -0.543 0.000 0.882 110 R CB 0.581 30.768 30.300 -0.188 0.000 1.250 110 R HN 0.745 nan 8.270 nan 0.000 0.465 111 L N 0.334 121.339 121.223 -0.364 0.000 2.456 111 L HA 0.758 5.098 4.340 0.000 0.000 0.257 111 L C 0.855 177.609 176.870 -0.193 0.000 1.162 111 L CA -0.465 54.194 54.840 -0.302 0.000 0.808 111 L CB 1.274 43.152 42.059 -0.301 0.000 1.136 111 L HN 0.932 nan 8.230 nan 0.000 0.466 112 G N 0.248 108.864 108.800 -0.307 0.000 2.659 112 G HA2 0.709 4.669 3.960 0.000 0.000 0.296 112 G HA3 0.709 4.669 3.960 0.000 0.000 0.296 112 G C -1.693 172.780 174.900 -0.713 0.000 1.369 112 G CA -0.344 44.621 45.100 -0.225 0.000 0.937 112 G HN 0.268 nan 8.290 nan 0.000 0.485 113 F N -0.106 119.675 119.950 -0.281 0.000 2.576 113 F HA 0.537 5.064 4.527 0.000 0.000 0.313 113 F C 0.591 176.225 175.800 -0.277 0.000 1.078 113 F CA -0.927 56.865 58.000 -0.347 0.000 0.921 113 F CB 1.954 40.552 39.000 -0.670 0.000 1.232 113 F HN 0.191 nan 8.300 nan 0.000 0.459 114 L N 2.182 123.404 121.223 -0.001 0.000 2.474 114 L HA 0.134 4.474 4.340 0.000 0.000 0.259 114 L C 0.087 176.851 176.870 -0.177 0.000 1.232 114 L CA -0.290 54.533 54.840 -0.028 0.000 0.821 114 L CB 0.191 42.291 42.059 0.068 0.000 1.108 114 L HN 0.542 nan 8.230 nan 0.000 0.495 115 H N 0.655 119.807 119.070 0.135 0.000 2.680 115 H HA 0.180 4.736 4.556 0.000 0.000 0.260 115 H C 0.089 175.473 175.328 0.093 0.000 1.328 115 H CA -0.245 55.873 56.048 0.118 0.000 1.269 115 H CB 1.040 30.856 29.762 0.091 0.000 1.446 115 H HN 0.555 nan 8.280 nan 0.000 0.527 116 S N 1.514 117.304 115.700 0.149 0.000 2.524 116 S HA 0.178 4.648 4.470 0.000 0.000 0.216 116 S C 1.366 176.019 174.600 0.087 0.000 0.987 116 S CA 0.317 58.585 58.200 0.113 0.000 0.909 116 S CB 0.555 63.818 63.200 0.105 0.000 0.781 116 S HN 1.008 nan 8.310 nan 0.000 0.521 117 G N 1.569 110.420 108.800 0.085 0.000 2.782 117 G HA2 -0.219 3.741 3.960 0.000 0.000 0.228 117 G HA3 -0.219 3.741 3.960 0.000 0.000 0.228 117 G C 0.180 175.088 174.900 0.013 0.000 1.372 117 G CA -0.030 45.098 45.100 0.047 0.000 0.862 117 G HN 0.664 nan 8.290 nan 0.000 0.547 118 T N -2.421 112.126 114.554 -0.011 0.000 3.288 118 T HA 0.733 5.083 4.350 0.000 0.000 0.293 118 T C 0.928 175.609 174.700 -0.032 0.000 1.008 118 T CA 1.292 63.365 62.100 -0.044 0.000 0.929 118 T CB 0.356 69.175 68.868 -0.082 0.000 1.152 118 T HN 2.263 nan 8.240 nan 0.000 0.517 119 A N 2.428 125.243 122.820 -0.009 0.000 2.520 119 A HA 0.308 4.628 4.320 0.000 0.000 0.235 119 A C 1.663 179.244 177.584 -0.004 0.000 1.065 119 A CA 0.130 52.165 52.037 -0.003 0.000 0.764 119 A CB 0.248 19.254 19.000 0.009 0.000 1.002 119 A HN 0.707 nan 8.150 nan 0.000 0.502 120 K N 0.891 121.289 120.400 -0.004 0.000 2.360 120 K HA -0.131 4.189 4.320 0.000 0.000 0.201 120 K C 1.367 177.975 176.600 0.013 0.000 1.046 120 K CA 1.903 58.190 56.287 -0.001 0.000 0.945 120 K CB -0.182 32.317 32.500 -0.002 0.000 0.750 120 K HN 0.678 nan 8.250 nan 0.000 0.464 121 S N 0.318 116.029 115.700 0.018 0.000 2.527 121 S HA 0.035 4.505 4.470 0.000 0.000 0.222 121 S C 0.882 175.505 174.600 0.038 0.000 0.985 121 S CA -0.279 57.938 58.200 0.029 0.000 0.921 121 S CB -0.127 63.089 63.200 0.026 0.000 0.772 121 S HN 0.161 nan 8.310 nan 0.000 0.529 122 V N 3.592 123.528 119.914 0.036 0.000 2.788 122 V HA 0.155 4.275 4.120 0.000 0.000 0.307 122 V C 1.699 177.833 176.094 0.067 0.000 1.069 122 V CA 1.254 63.583 62.300 0.049 0.000 1.173 122 V CB 1.151 33.000 31.823 0.042 0.000 0.925 122 V HN 0.732 nan 8.190 nan 0.000 0.492 123 T N 1.775 116.378 114.554 0.081 0.000 3.014 123 T HA 0.179 4.529 4.350 0.000 0.000 0.250 123 T C 0.352 175.126 174.700 0.124 0.000 1.060 123 T CA 0.421 62.580 62.100 0.099 0.000 1.040 123 T CB -0.009 68.913 68.868 0.091 0.000 0.971 123 T HN 0.714 nan 8.240 nan 0.000 0.497 124 C N 1.355 120.732 119.300 0.128 0.000 2.871 124 C HA 0.745 5.205 4.460 0.000 0.000 0.378 124 C C -1.058 174.024 174.990 0.153 0.000 1.052 124 C CA -0.104 59.009 59.018 0.159 0.000 1.250 124 C CB 0.788 28.632 27.740 0.174 0.000 1.689 124 C HN 0.513 nan 8.230 nan 0.000 0.506 125 T N 4.166 118.828 114.554 0.180 0.000 3.041 125 T HA 0.552 4.902 4.350 0.000 0.000 0.321 125 T C -1.988 172.840 174.700 0.212 0.000 1.184 125 T CA -0.194 62.002 62.100 0.160 0.000 1.050 125 T CB 1.212 70.128 68.868 0.080 0.000 1.159 125 T HN 0.766 nan 8.240 nan 0.000 0.469 126 Y N 3.345 123.649 120.300 0.007 0.000 2.341 126 Y HA 0.666 5.216 4.550 0.000 0.000 0.337 126 Y C -0.074 175.792 175.900 -0.057 0.000 1.014 126 Y CA -0.707 57.318 58.100 -0.124 0.000 1.111 126 Y CB 1.737 39.965 38.460 -0.385 0.000 1.194 126 Y HN 0.537 nan 8.280 nan 0.000 0.462 127 S N 8.254 123.466 115.700 -0.813 0.000 2.423 127 S HA 0.369 4.840 4.470 0.000 0.000 0.317 127 S C -2.094 171.941 174.600 -0.941 0.000 1.065 127 S CA -1.696 56.148 58.200 -0.592 0.000 1.111 127 S CB 0.892 63.997 63.200 -0.159 0.000 0.968 127 S HN 0.645 nan 8.310 nan 0.000 0.474 128 P HA -0.011 nan 4.420 nan 0.000 0.217 128 P C 1.356 178.583 177.300 -0.121 0.000 1.150 128 P CA 1.080 64.060 63.100 -0.199 0.000 0.832 128 P CB 0.076 31.814 31.700 0.064 0.000 0.787 129 A N -0.752 122.003 122.820 -0.107 0.000 1.972 129 A HA -0.117 4.203 4.320 0.000 0.000 0.219 129 A C 2.012 179.565 177.584 -0.051 0.000 1.169 129 A CA 1.408 53.414 52.037 -0.052 0.000 0.635 129 A CB -1.451 17.527 19.000 -0.038 0.000 0.810 129 A HN 0.169 nan 8.150 nan 0.000 0.446 130 L N -1.442 119.727 121.223 -0.091 0.000 2.585 130 L HA 0.113 4.453 4.340 0.000 0.000 0.226 130 L C 0.667 177.493 176.870 -0.073 0.000 1.113 130 L CA 0.150 54.958 54.840 -0.054 0.000 0.876 130 L CB -0.241 41.816 42.059 -0.004 0.000 1.072 130 L HN 0.480 nan 8.230 nan 0.000 0.468 131 N N 2.142 120.767 118.700 -0.124 0.000 2.686 131 N HA -0.269 4.471 4.740 0.000 0.000 0.261 131 N C -0.262 175.234 175.510 -0.023 0.000 1.001 131 N CA 0.840 53.874 53.050 -0.027 0.000 0.764 131 N CB -0.623 37.937 38.487 0.120 0.000 0.898 131 N HN 0.435 nan 8.380 nan 0.000 0.544 132 K N 0.914 121.154 120.400 -0.267 0.000 2.535 132 K HA 0.462 4.782 4.320 0.000 0.000 0.250 132 K C -1.412 175.027 176.600 -0.269 0.000 0.948 132 K CA -0.916 55.240 56.287 -0.219 0.000 0.796 132 K CB 0.861 33.172 32.500 -0.314 0.000 1.216 132 K HN 0.131 nan 8.250 nan 0.000 0.432 133 L N 4.853 126.010 121.223 -0.110 0.000 2.292 133 L HA 0.525 4.865 4.340 0.000 0.000 0.284 133 L C -1.582 175.160 176.870 -0.213 0.000 1.065 133 L CA 0.086 54.913 54.840 -0.022 0.000 0.806 133 L CB 0.415 42.521 42.059 0.078 0.000 1.175 133 L HN 0.493 nan 8.230 nan 0.000 0.431 134 F N 4.568 124.511 119.950 -0.012 0.000 2.444 134 F HA 0.613 5.140 4.527 0.000 0.000 0.342 134 F C 0.221 176.037 175.800 0.027 0.000 1.121 134 F CA -0.550 57.446 58.000 -0.006 0.000 0.997 134 F CB 1.347 40.341 39.000 -0.010 0.000 1.130 134 F HN 0.670 nan 8.300 nan 0.000 0.454 135 C N 0.950 120.352 119.300 0.170 0.000 3.173 135 C HA 0.660 5.120 4.460 0.000 0.000 0.310 135 C C -0.710 174.372 174.990 0.154 0.000 1.306 135 C CA -1.142 57.970 59.018 0.157 0.000 1.426 135 C CB 1.147 28.976 27.740 0.148 0.000 1.800 135 C HN 0.858 nan 8.230 nan 0.000 0.470 136 Q N 0.663 120.555 119.800 0.154 0.000 2.368 136 Q HA 0.428 4.768 4.340 0.000 0.000 0.237 136 Q C -0.241 175.804 176.000 0.074 0.000 0.987 136 Q CA -0.572 55.323 55.803 0.154 0.000 0.896 136 Q CB 0.858 29.682 28.738 0.144 0.000 1.241 136 Q HN 0.719 nan 8.270 nan 0.000 0.485 137 L N 1.623 122.819 121.223 -0.046 0.000 2.513 137 L HA 0.096 4.436 4.340 0.000 0.000 0.272 137 L C 0.278 177.100 176.870 -0.081 0.000 1.187 137 L CA 1.543 56.234 54.840 -0.248 0.000 0.895 137 L CB -0.175 41.491 42.059 -0.655 0.000 1.147 137 L HN 0.845 nan 8.230 nan 0.000 0.483 138 A N 2.692 125.491 122.820 -0.036 0.000 2.847 138 A HA -0.195 4.125 4.320 0.000 0.000 0.263 138 A C 0.635 178.248 177.584 0.049 0.000 1.391 138 A CA 1.269 53.310 52.037 0.006 0.000 0.866 138 A CB -2.182 16.802 19.000 -0.026 0.000 1.057 138 A HN 0.631 nan 8.150 nan 0.000 0.673 139 K N 0.371 120.822 120.400 0.085 0.000 2.095 139 K HA 0.505 4.825 4.320 0.000 0.000 0.252 139 K C 0.308 176.987 176.600 0.132 0.000 0.977 139 K CA -0.229 56.116 56.287 0.096 0.000 0.900 139 K CB 0.562 33.123 32.500 0.101 0.000 1.060 139 K HN 0.311 nan 8.250 nan 0.000 0.449 140 T N 1.362 115.981 114.554 0.108 0.000 2.867 140 T HA 0.032 4.382 4.350 0.000 0.000 0.297 140 T C 0.001 174.821 174.700 0.200 0.000 0.989 140 T CA 0.120 62.300 62.100 0.132 0.000 1.159 140 T CB -0.325 68.580 68.868 0.063 0.000 0.928 140 T HN 0.414 nan 8.240 nan 0.000 0.538 141 C N 7.785 127.246 119.300 0.268 0.000 2.294 141 C HA 0.392 4.852 4.460 0.000 0.000 0.319 141 C C -2.276 172.875 174.990 0.269 0.000 1.164 141 C CA -1.833 57.372 59.018 0.311 0.000 1.497 141 C CB 0.038 28.055 27.740 0.462 0.000 2.061 141 C HN 0.621 nan 8.230 nan 0.000 0.438 142 P HA 0.316 nan 4.420 nan 0.000 0.282 142 P C -0.678 176.589 177.300 -0.055 0.000 1.262 142 P CA 0.088 63.224 63.100 0.060 0.000 0.773 142 P CB 0.816 32.576 31.700 0.099 0.000 0.879 143 V N 4.870 124.675 119.914 -0.181 0.000 2.443 143 V HA 0.233 4.353 4.120 0.000 0.000 0.293 143 V C 0.210 176.079 176.094 -0.375 0.000 1.021 143 V CA -0.590 61.504 62.300 -0.342 0.000 0.848 143 V CB 1.361 33.135 31.823 -0.081 0.000 0.998 143 V HN 0.463 nan 8.190 nan 0.000 0.424 144 Q N 4.291 123.818 119.800 -0.455 0.000 2.299 144 Q HA 0.613 4.953 4.340 0.000 0.000 0.246 144 Q C -1.019 174.771 176.000 -0.349 0.000 0.935 144 Q CA -0.265 55.309 55.803 -0.382 0.000 0.887 144 Q CB 1.608 30.188 28.738 -0.264 0.000 1.223 144 Q HN 0.587 nan 8.270 nan 0.000 0.439 145 L N 2.081 123.075 121.223 -0.381 0.000 2.325 145 L HA 0.477 4.817 4.340 0.000 0.000 0.281 145 L C -1.150 175.500 176.870 -0.366 0.000 1.004 145 L CA -0.642 54.050 54.840 -0.246 0.000 0.823 145 L CB 0.762 42.803 42.059 -0.029 0.000 1.236 145 L HN 0.550 nan 8.230 nan 0.000 0.415 146 W N 3.644 124.820 121.300 -0.206 0.000 2.632 146 W HA 0.670 5.330 4.660 0.000 0.000 0.328 146 W C -0.423 176.064 176.519 -0.053 0.000 1.044 146 W CA -0.698 56.573 57.345 -0.123 0.000 1.225 146 W CB 2.082 31.454 29.460 -0.147 0.000 1.396 146 W HN 0.207 nan 8.180 nan 0.000 0.499 147 V N -0.808 119.244 119.914 0.230 0.000 2.962 147 V HA 0.503 4.623 4.120 0.000 0.000 0.313 147 V C -0.086 176.121 176.094 0.189 0.000 1.099 147 V CA -0.811 61.619 62.300 0.217 0.000 0.971 147 V CB 2.404 34.345 31.823 0.196 0.000 1.028 147 V HN 0.541 nan 8.190 nan 0.000 0.430 148 D N 1.478 121.977 120.400 0.165 0.000 2.249 148 D HA 0.123 4.763 4.640 0.000 0.000 0.205 148 D C 0.916 177.290 176.300 0.124 0.000 0.962 148 D CA 1.663 55.737 54.000 0.124 0.000 0.860 148 D CB 0.551 41.402 40.800 0.086 0.000 0.955 148 D HN 0.905 nan 8.370 nan 0.000 0.505 149 S N -1.483 114.319 115.700 0.170 0.000 2.579 149 S HA 0.425 4.895 4.470 0.000 0.000 0.272 149 S C -0.506 174.195 174.600 0.168 0.000 1.141 149 S CA -0.899 57.403 58.200 0.170 0.000 0.843 149 S CB 1.971 65.285 63.200 0.190 0.000 1.122 149 S HN -0.166 nan 8.310 nan 0.000 0.468 150 T N 3.923 118.523 114.554 0.077 0.000 2.799 150 T HA 0.439 4.789 4.350 0.000 0.000 0.296 150 T C -2.326 172.243 174.700 -0.217 0.000 0.947 150 T CA -0.374 61.700 62.100 -0.044 0.000 1.141 150 T CB 0.031 68.878 68.868 -0.036 0.000 0.891 150 T HN 0.472 nan 8.240 nan 0.000 0.533 151 P HA 0.321 nan 4.420 nan 0.000 0.274 151 P C -2.484 174.561 177.300 -0.426 0.000 1.246 151 P CA -1.639 60.887 63.100 -0.957 0.000 0.795 151 P CB -0.435 30.772 31.700 -0.822 0.000 1.006 152 P HA 0.190 nan 4.420 nan 0.000 0.270 152 P C -2.360 174.866 177.300 -0.124 0.000 1.223 152 P CA -0.993 62.023 63.100 -0.140 0.000 0.785 152 P CB -1.201 30.457 31.700 -0.070 0.000 0.923 153 P HA 0.095 nan 4.420 nan 0.000 0.265 153 P C 0.904 178.165 177.300 -0.065 0.000 1.193 153 P CA 1.161 64.219 63.100 -0.069 0.000 0.765 153 P CB 0.048 31.719 31.700 -0.048 0.000 0.823 154 G N 1.309 110.068 108.800 -0.068 0.000 2.194 154 G HA2 -0.205 3.755 3.960 0.000 0.000 0.236 154 G HA3 -0.205 3.755 3.960 0.000 0.000 0.236 154 G C 0.352 175.208 174.900 -0.074 0.000 0.987 154 G CA -0.050 45.014 45.100 -0.061 0.000 0.635 154 G HN 0.603 nan 8.290 nan 0.000 0.520 155 T N 2.071 116.565 114.554 -0.100 0.000 2.926 155 T HA 0.548 4.898 4.350 0.000 0.000 0.307 155 T C 0.668 175.303 174.700 -0.110 0.000 1.059 155 T CA 0.327 62.354 62.100 -0.121 0.000 1.122 155 T CB 0.968 69.727 68.868 -0.182 0.000 0.972 155 T HN 0.498 nan 8.240 nan 0.000 0.545 156 R N 0.520 120.954 120.500 -0.109 0.000 2.888 156 R HA 0.773 5.113 4.340 0.000 0.000 0.264 156 R C -1.488 174.746 176.300 -0.110 0.000 1.045 156 R CA -0.974 55.069 56.100 -0.095 0.000 0.962 156 R CB 2.130 32.386 30.300 -0.073 0.000 1.210 156 R HN 0.413 nan 8.270 nan 0.000 0.479 157 V N 1.543 121.411 119.914 -0.076 0.000 2.525 157 V HA 0.476 4.596 4.120 0.000 0.000 0.299 157 V C -0.991 175.105 176.094 0.004 0.000 1.034 157 V CA -0.622 61.649 62.300 -0.048 0.000 0.863 157 V CB 1.664 33.489 31.823 0.004 0.000 0.999 157 V HN 0.653 nan 8.190 nan 0.000 0.423 158 R N 5.104 125.609 120.500 0.008 0.000 2.589 158 R HA 0.882 5.222 4.340 0.000 0.000 0.293 158 R C -0.692 175.634 176.300 0.042 0.000 0.963 158 R CA -0.121 55.989 56.100 0.016 0.000 0.905 158 R CB 1.955 32.248 30.300 -0.012 0.000 1.144 158 R HN 0.864 nan 8.270 nan 0.000 0.459 159 A N 4.852 127.684 122.820 0.019 0.000 2.342 159 A HA 0.631 4.951 4.320 0.000 0.000 0.323 159 A C -1.031 176.501 177.584 -0.088 0.000 1.125 159 A CA -0.761 51.229 52.037 -0.078 0.000 0.785 159 A CB 1.471 20.301 19.000 -0.284 0.000 1.221 159 A HN 0.797 nan 8.150 nan 0.000 0.463 160 M N 2.396 121.929 119.600 -0.111 0.000 2.421 160 M HA 0.667 5.147 4.480 0.000 0.000 0.287 160 M C -1.077 175.140 176.300 -0.139 0.000 1.183 160 M CA -0.499 54.741 55.300 -0.100 0.000 0.916 160 M CB 2.032 34.589 32.600 -0.071 0.000 1.701 160 M HN 0.920 nan 8.290 nan 0.000 0.470 161 A N 4.916 127.649 122.820 -0.144 0.000 2.312 161 A HA 0.850 5.170 4.320 0.000 0.000 0.326 161 A C -0.824 176.630 177.584 -0.217 0.000 1.172 161 A CA -0.742 51.187 52.037 -0.180 0.000 0.821 161 A CB 0.500 19.403 19.000 -0.163 0.000 1.166 161 A HN 0.906 nan 8.150 nan 0.000 0.493 162 I N -1.890 118.545 120.570 -0.225 0.000 2.934 162 I HA 0.641 4.811 4.170 0.000 0.000 0.306 162 I C -1.235 174.726 176.117 -0.261 0.000 1.110 162 I CA -1.179 59.990 61.300 -0.219 0.000 1.019 162 I CB 1.494 39.439 38.000 -0.092 0.000 1.227 162 I HN 0.545 nan 8.210 nan 0.000 0.434 163 Y N 2.288 122.579 120.300 -0.016 0.000 2.511 163 Y HA 0.141 4.691 4.550 0.000 0.000 0.332 163 Y C 1.493 177.398 175.900 0.009 0.000 1.177 163 Y CA 0.090 58.191 58.100 0.001 0.000 1.422 163 Y CB 0.807 39.294 38.460 0.045 0.000 1.271 163 Y HN 0.640 nan 8.280 nan 0.000 0.550 164 K N 1.532 122.031 120.400 0.165 0.000 2.167 164 K HA -0.061 4.259 4.320 0.000 0.000 0.203 164 K C -0.175 176.487 176.600 0.102 0.000 1.052 164 K CA 0.687 57.027 56.287 0.088 0.000 0.956 164 K CB 0.165 32.694 32.500 0.048 0.000 0.735 164 K HN 0.732 nan 8.250 nan 0.000 0.451 165 Q N 0.724 120.615 119.800 0.151 0.000 2.304 165 Q HA 0.066 4.406 4.340 0.000 0.000 0.260 165 Q C 0.686 176.736 176.000 0.083 0.000 0.965 165 Q CA -0.410 55.462 55.803 0.115 0.000 0.898 165 Q CB 1.689 30.529 28.738 0.169 0.000 1.196 165 Q HN 0.098 nan 8.270 nan 0.000 0.402 166 S N 2.082 117.798 115.700 0.026 0.000 2.387 166 S HA -0.204 4.266 4.470 0.000 0.000 0.230 166 S C 1.658 176.232 174.600 -0.042 0.000 1.035 166 S CA 1.479 59.681 58.200 0.003 0.000 1.014 166 S CB -0.026 63.169 63.200 -0.009 0.000 0.836 166 S HN 0.729 nan 8.310 nan 0.000 0.466 167 Q N 0.347 120.066 119.800 -0.135 0.000 2.488 167 Q HA -0.094 4.246 4.340 0.000 0.000 0.211 167 Q C 0.423 176.184 176.000 -0.398 0.000 0.967 167 Q CA 1.269 56.909 55.803 -0.271 0.000 0.926 167 Q CB -0.373 28.151 28.738 -0.357 0.000 0.992 167 Q HN 0.648 nan 8.270 nan 0.000 0.506 168 H N -0.700 118.354 119.070 -0.026 0.000 2.893 168 H HA 0.326 4.882 4.556 0.000 0.000 0.270 168 H C 1.423 176.794 175.328 0.071 0.000 1.095 168 H CA -0.123 55.889 56.048 -0.059 0.000 1.186 168 H CB 0.399 30.023 29.762 -0.231 0.000 1.562 168 H HN 0.202 nan 8.280 nan 0.000 0.536 169 M N 0.735 120.432 119.600 0.161 0.000 2.374 169 M HA -0.097 4.383 4.480 0.000 0.000 0.264 169 M C 2.068 178.447 176.300 0.131 0.000 1.067 169 M CA 1.729 57.127 55.300 0.162 0.000 1.103 169 M CB -0.135 32.517 32.600 0.086 0.000 1.402 169 M HN 0.162 nan 8.290 nan 0.000 0.444 170 T N -2.675 111.940 114.554 0.102 0.000 3.113 170 T HA 0.002 4.352 4.350 0.000 0.000 0.256 170 T C 0.546 175.310 174.700 0.107 0.000 1.131 170 T CA 0.032 62.182 62.100 0.082 0.000 1.074 170 T CB -0.206 68.695 68.868 0.054 0.000 0.944 170 T HN 0.390 nan 8.240 nan 0.000 0.516 171 E N 1.536 121.835 120.200 0.164 0.000 2.259 171 E HA 0.344 4.694 4.350 0.000 0.000 0.281 171 E C -0.676 176.045 176.600 0.202 0.000 1.037 171 E CA -0.621 55.888 56.400 0.181 0.000 0.854 171 E CB 1.017 30.823 29.700 0.178 0.000 1.051 171 E HN 0.094 nan 8.360 nan 0.000 0.409 172 V N 5.003 124.974 119.914 0.095 0.000 2.585 172 V HA -0.031 4.089 4.120 0.000 0.000 0.296 172 V C 0.171 176.249 176.094 -0.028 0.000 1.035 172 V CA -0.198 62.089 62.300 -0.023 0.000 1.084 172 V CB 1.091 32.856 31.823 -0.097 0.000 0.953 172 V HN 0.485 nan 8.190 nan 0.000 0.483 173 V N 7.750 127.545 119.914 -0.199 0.000 2.455 173 V HA 0.415 4.535 4.120 0.000 0.000 0.273 173 V C 0.456 176.438 176.094 -0.186 0.000 1.045 173 V CA -0.090 62.041 62.300 -0.281 0.000 0.976 173 V CB 0.408 31.937 31.823 -0.491 0.000 0.993 173 V HN 1.063 nan 8.190 nan 0.000 0.475 174 R N 3.993 124.471 120.500 -0.037 0.000 2.817 174 R HA 0.695 5.035 4.340 0.000 0.000 0.268 174 R C -0.708 175.659 176.300 0.111 0.000 1.027 174 R CA -1.213 54.923 56.100 0.061 0.000 0.928 174 R CB 1.742 32.101 30.300 0.098 0.000 1.228 174 R HN 0.424 nan 8.270 nan 0.000 0.469 175 R N 0.268 120.854 120.500 0.144 0.000 2.694 175 R HA 0.160 4.500 4.340 0.000 0.000 0.268 175 R C 0.466 176.854 176.300 0.147 0.000 1.061 175 R CA -0.123 56.060 56.100 0.138 0.000 1.133 175 R CB 0.306 30.683 30.300 0.129 0.000 1.020 175 R HN 0.804 nan 8.270 nan 0.000 0.475 176 C N 0.834 120.243 119.300 0.181 0.000 2.633 176 C HA 0.274 4.734 4.460 0.000 0.000 0.345 176 C C -1.235 173.835 174.990 0.133 0.000 1.384 176 C CA -1.555 57.563 59.018 0.166 0.000 2.418 176 C CB 0.381 28.249 27.740 0.213 0.000 2.425 176 C HN 0.590 nan 8.230 nan 0.000 0.705 177 P HA -0.095 nan 4.420 nan 0.000 0.220 177 P C 1.280 178.627 177.300 0.079 0.000 1.148 177 P CA 1.853 65.001 63.100 0.079 0.000 0.803 177 P CB -0.284 31.457 31.700 0.068 0.000 0.782 178 H N -0.975 118.089 119.070 -0.011 0.000 2.294 178 H HA -0.067 4.489 4.556 0.000 0.000 0.306 178 H C 1.848 177.123 175.328 -0.089 0.000 1.065 178 H CA 1.883 57.877 56.048 -0.090 0.000 1.343 178 H CB -0.831 28.812 29.762 -0.198 0.000 1.396 178 H HN 0.154 nan 8.280 nan 0.000 0.506 179 H N -0.259 118.716 119.070 -0.158 0.000 2.457 179 H HA -0.055 4.501 4.556 0.000 0.000 0.294 179 H C 2.004 177.243 175.328 -0.149 0.000 1.064 179 H CA 1.233 57.142 56.048 -0.232 0.000 1.330 179 H CB 0.120 29.858 29.762 -0.039 0.000 1.395 179 H HN 0.741 nan 8.280 nan 0.000 0.541 180 E N 1.189 121.409 120.200 0.033 0.000 2.338 180 E HA -0.133 4.217 4.350 0.000 0.000 0.197 180 E C 1.261 177.844 176.600 -0.028 0.000 1.007 180 E CA 0.749 57.160 56.400 0.019 0.000 0.849 180 E CB 0.105 29.833 29.700 0.048 0.000 0.774 180 E HN 0.420 nan 8.360 nan 0.000 0.506 181 R N 0.354 120.808 120.500 -0.077 0.000 2.509 181 R HA 0.173 4.513 4.340 0.000 0.000 0.300 181 R C 1.210 177.444 176.300 -0.111 0.000 0.985 181 R CA 0.394 56.449 56.100 -0.075 0.000 1.092 181 R CB 0.471 30.742 30.300 -0.048 0.000 1.237 181 R HN 0.380 nan 8.270 nan 0.000 0.546 182 C N -1.043 118.161 119.300 -0.160 0.000 2.673 182 C HA 0.277 4.737 4.460 0.000 0.000 0.274 182 C C 0.732 175.688 174.990 -0.056 0.000 1.276 182 C CA -0.652 58.280 59.018 -0.144 0.000 1.701 182 C CB -0.781 26.816 27.740 -0.238 0.000 1.836 182 C HN 0.347 nan 8.230 nan 0.000 0.596 183 S N 2.243 117.915 115.700 -0.047 0.000 3.614 183 S HA -0.164 4.306 4.470 0.000 0.000 0.360 183 S C 0.011 174.595 174.600 -0.026 0.000 1.023 183 S CA 1.266 59.446 58.200 -0.033 0.000 1.114 183 S CB -1.645 61.541 63.200 -0.023 0.000 0.907 183 S HN 1.016 nan 8.310 nan 0.000 0.470 184 D N -0.102 120.282 120.400 -0.027 0.000 2.491 184 D HA 0.295 4.935 4.640 0.000 0.000 0.228 184 D C 0.384 176.662 176.300 -0.038 0.000 1.183 184 D CA 0.015 54.004 54.000 -0.019 0.000 0.827 184 D CB 0.092 40.891 40.800 -0.002 0.000 0.989 184 D HN 0.335 nan 8.370 nan 0.000 0.494 185 S N 0.899 116.567 115.700 -0.052 0.000 2.558 185 S HA -0.036 4.434 4.470 0.000 0.000 0.293 185 S C 0.842 175.402 174.600 -0.067 0.000 1.292 185 S CA -0.019 58.136 58.200 -0.076 0.000 1.063 185 S CB 0.549 63.702 63.200 -0.079 0.000 0.831 185 S HN 0.360 nan 8.310 nan 0.000 0.499 186 D N 2.370 122.719 120.400 -0.085 0.000 2.340 186 D HA 0.216 4.856 4.640 0.000 0.000 0.217 186 D C 1.277 177.539 176.300 -0.063 0.000 1.081 186 D CA 0.567 54.530 54.000 -0.061 0.000 0.842 186 D CB -0.522 40.248 40.800 -0.049 0.000 0.934 186 D HN 0.915 nan 8.370 nan 0.000 0.511 187 G N -0.036 108.715 108.800 -0.083 0.000 2.195 187 G HA2 -0.292 3.669 3.960 0.000 0.000 0.246 187 G HA3 -0.292 3.669 3.960 0.000 0.000 0.246 187 G C 0.490 175.335 174.900 -0.092 0.000 0.984 187 G CA 0.487 45.543 45.100 -0.073 0.000 0.633 187 G HN 0.434 nan 8.290 nan 0.000 0.525 188 L N -0.134 121.006 121.223 -0.139 0.000 2.746 188 L HA 0.844 5.184 4.340 0.000 0.000 0.230 188 L C 1.575 178.180 176.870 -0.443 0.000 1.034 188 L CA 1.493 56.240 54.840 -0.154 0.000 0.922 188 L CB -0.296 41.758 42.059 -0.009 0.000 1.496 188 L HN 0.882 nan 8.230 nan 0.000 0.498 189 A N 2.139 124.539 122.820 -0.700 0.000 2.450 189 A HA 0.566 4.886 4.320 0.000 0.000 0.255 189 A C -2.297 174.856 177.584 -0.718 0.000 1.096 189 A CA -0.899 50.370 52.037 -1.279 0.000 0.778 189 A CB -0.865 17.556 19.000 -0.965 0.000 1.031 189 A HN 0.233 nan 8.150 nan 0.000 0.494 190 P HA 0.109 nan 4.420 nan 0.000 0.267 190 P C -1.913 175.213 177.300 -0.290 0.000 1.200 190 P CA -1.045 61.783 63.100 -0.454 0.000 0.772 190 P CB 0.154 31.547 31.700 -0.512 0.000 0.855 191 P HA -0.122 nan 4.420 nan 0.000 0.225 191 P C 0.871 178.162 177.300 -0.015 0.000 1.148 191 P CA 1.357 64.407 63.100 -0.083 0.000 0.779 191 P CB 0.110 31.774 31.700 -0.060 0.000 0.780 192 Q N -1.653 118.154 119.800 0.012 0.000 2.389 192 Q HA -0.012 4.328 4.340 0.000 0.000 0.204 192 Q C 0.805 176.905 176.000 0.167 0.000 0.944 192 Q CA 0.457 56.319 55.803 0.098 0.000 0.908 192 Q CB -0.565 28.241 28.738 0.112 0.000 1.002 192 Q HN 0.530 nan 8.270 nan 0.000 0.493 193 H N 0.324 119.332 119.070 -0.103 0.000 2.767 193 H HA -0.007 4.549 4.556 0.000 0.000 0.316 193 H C 0.761 176.123 175.328 0.057 0.000 1.059 193 H CA -0.505 55.546 56.048 0.006 0.000 1.461 193 H CB 1.310 31.049 29.762 -0.039 0.000 1.475 193 H HN 0.114 nan 8.280 nan 0.000 0.531 194 L N 5.036 126.358 121.223 0.165 0.000 2.027 194 L HA 0.006 4.346 4.340 0.000 0.000 0.206 194 L C 0.533 177.424 176.870 0.035 0.000 1.074 194 L CA 1.656 56.549 54.840 0.089 0.000 0.745 194 L CB 0.131 42.233 42.059 0.073 0.000 0.898 194 L HN 0.494 nan 8.230 nan 0.000 0.433 195 I N 0.885 121.468 120.570 0.022 0.000 2.331 195 I HA 0.269 4.439 4.170 0.000 0.000 0.292 195 I C -0.037 176.160 176.117 0.134 0.000 0.998 195 I CA -0.347 60.886 61.300 -0.112 0.000 1.267 195 I CB 0.938 38.806 38.000 -0.221 0.000 1.386 195 I HN 0.110 nan 8.210 nan 0.000 0.476 196 R N 4.449 125.018 120.500 0.115 0.000 2.778 196 R HA 0.699 5.039 4.340 0.000 0.000 0.277 196 R C -1.137 175.307 176.300 0.239 0.000 0.977 196 R CA -0.971 55.295 56.100 0.276 0.000 0.950 196 R CB 2.622 33.019 30.300 0.162 0.000 1.165 196 R HN 0.306 nan 8.270 nan 0.000 0.474 197 V N 1.680 121.721 119.914 0.212 0.000 2.439 197 V HA 0.160 4.280 4.120 0.000 0.000 0.282 197 V C 0.153 176.278 176.094 0.053 0.000 1.039 197 V CA -0.448 61.876 62.300 0.039 0.000 0.913 197 V CB 1.359 33.136 31.823 -0.076 0.000 0.983 197 V HN 0.695 nan 8.190 nan 0.000 0.460 198 E N 3.183 123.394 120.200 0.019 0.000 2.249 198 E HA 0.488 4.838 4.350 0.000 0.000 0.280 198 E C 0.911 177.519 176.600 0.013 0.000 1.016 198 E CA 0.372 56.788 56.400 0.027 0.000 0.830 198 E CB 1.097 30.816 29.700 0.031 0.000 1.081 198 E HN 1.014 nan 8.360 nan 0.000 0.395 199 G N 4.069 112.871 108.800 0.003 0.000 2.323 199 G HA2 -0.272 3.688 3.960 0.000 0.000 0.292 199 G HA3 -0.272 3.688 3.960 0.000 0.000 0.292 199 G C -0.316 174.582 174.900 -0.005 0.000 1.040 199 G CA 0.566 45.662 45.100 -0.007 0.000 0.942 199 G HN 0.505 nan 8.290 nan 0.000 0.506 200 N N -0.458 118.239 118.700 -0.005 0.000 2.581 200 N HA 0.300 5.040 4.740 0.000 0.000 0.279 200 N C 1.151 176.658 175.510 -0.006 0.000 1.124 200 N CA -0.731 52.309 53.050 -0.018 0.000 0.833 200 N CB 0.886 39.347 38.487 -0.044 0.000 1.338 200 N HN 0.036 nan 8.380 nan 0.000 0.533 201 L N 1.971 123.190 121.223 -0.006 0.000 2.551 201 L HA 0.104 4.444 4.340 0.000 0.000 0.228 201 L C 1.785 178.654 176.870 -0.002 0.000 1.153 201 L CA 0.601 55.442 54.840 0.002 0.000 0.851 201 L CB 0.055 42.112 42.059 -0.003 0.000 0.959 201 L HN 0.304 nan 8.230 nan 0.000 0.451 202 R N 0.278 120.767 120.500 -0.018 0.000 2.317 202 R HA 0.237 4.577 4.340 0.000 0.000 0.208 202 R C 0.792 177.066 176.300 -0.043 0.000 0.914 202 R CA -0.074 56.009 56.100 -0.028 0.000 1.060 202 R CB 0.196 30.474 30.300 -0.037 0.000 1.015 202 R HN 0.164 nan 8.270 nan 0.000 0.498 203 A N 2.042 124.835 122.820 -0.046 0.000 2.511 203 A HA 0.042 4.362 4.320 0.000 0.000 0.242 203 A C -0.207 177.315 177.584 -0.104 0.000 1.069 203 A CA 0.346 52.317 52.037 -0.110 0.000 0.763 203 A CB 0.235 19.162 19.000 -0.122 0.000 1.001 203 A HN 0.209 nan 8.150 nan 0.000 0.498 204 E N 0.477 120.561 120.200 -0.194 0.000 2.222 204 E HA 0.455 4.805 4.350 0.000 0.000 0.267 204 E C -1.792 174.647 176.600 -0.269 0.000 0.884 204 E CA -0.293 56.038 56.400 -0.115 0.000 0.764 204 E CB 1.750 31.416 29.700 -0.056 0.000 1.169 204 E HN 0.656 nan 8.360 nan 0.000 0.413 205 Y N 1.652 121.936 120.300 -0.027 0.000 2.331 205 Y HA 0.362 4.912 4.550 0.000 0.000 0.338 205 Y C -0.383 175.538 175.900 0.036 0.000 0.992 205 Y CA -0.952 57.137 58.100 -0.019 0.000 1.121 205 Y CB 1.168 39.486 38.460 -0.237 0.000 1.184 205 Y HN 0.340 nan 8.280 nan 0.000 0.469 206 L N 3.735 125.112 121.223 0.257 0.000 2.322 206 L HA 0.537 4.877 4.340 0.000 0.000 0.281 206 L C -1.308 175.733 176.870 0.284 0.000 1.014 206 L CA -0.541 54.416 54.840 0.195 0.000 0.815 206 L CB 1.357 43.480 42.059 0.107 0.000 1.247 206 L HN 0.531 nan 8.230 nan 0.000 0.421 207 D N 3.687 124.223 120.400 0.227 0.000 2.373 207 D HA 0.190 4.830 4.640 0.000 0.000 0.227 207 D C -0.749 175.636 176.300 0.142 0.000 1.091 207 D CA -0.068 54.081 54.000 0.249 0.000 0.840 207 D CB 0.847 41.794 40.800 0.244 0.000 1.060 207 D HN 0.464 nan 8.370 nan 0.000 0.502 208 D N 1.879 122.338 120.400 0.097 0.000 2.417 208 D HA -0.044 4.596 4.640 0.000 0.000 0.250 208 D C 1.056 177.278 176.300 -0.130 0.000 1.166 208 D CA 0.070 54.058 54.000 -0.020 0.000 0.881 208 D CB 0.811 41.579 40.800 -0.053 0.000 1.164 208 D HN 0.363 nan 8.370 nan 0.000 0.467 209 R N 3.385 123.806 120.500 -0.132 0.000 2.237 209 R HA -0.097 4.243 4.340 0.000 0.000 0.219 209 R C 0.949 176.983 176.300 -0.443 0.000 1.080 209 R CA 1.196 57.185 56.100 -0.186 0.000 0.995 209 R CB 0.246 30.498 30.300 -0.079 0.000 0.875 209 R HN 0.519 nan 8.270 nan 0.000 0.462 210 N N -1.840 116.599 118.700 -0.435 0.000 2.508 210 N HA -0.062 4.678 4.740 0.000 0.000 0.186 210 N C 1.332 176.454 175.510 -0.647 0.000 1.034 210 N CA 1.182 53.947 53.050 -0.474 0.000 0.885 210 N CB 0.438 38.791 38.487 -0.223 0.000 1.135 210 N HN 0.151 nan 8.380 nan 0.000 0.435 211 T N -2.506 111.778 114.554 -0.451 0.000 3.037 211 T HA 0.135 4.485 4.350 0.000 0.000 0.251 211 T C 0.347 174.984 174.700 -0.104 0.000 1.079 211 T CA -0.026 61.937 62.100 -0.230 0.000 1.067 211 T CB -0.269 68.544 68.868 -0.091 0.000 0.948 211 T HN 0.189 nan 8.240 nan 0.000 0.496 212 F N 0.327 120.288 119.950 0.018 0.000 2.871 212 F HA -0.190 4.337 4.527 0.000 0.000 0.326 212 F C 0.689 176.479 175.800 -0.016 0.000 0.675 212 F CA 0.036 58.054 58.000 0.029 0.000 1.188 212 F CB -2.224 36.789 39.000 0.021 0.000 1.567 212 F HN 0.236 nan 8.300 nan 0.000 0.325 213 R N 0.204 120.735 120.500 0.053 0.000 2.582 213 R HA 0.431 4.771 4.340 0.000 0.000 0.271 213 R C 0.138 176.452 176.300 0.024 0.000 1.078 213 R CA -0.276 55.785 56.100 -0.065 0.000 1.127 213 R CB 0.427 30.689 30.300 -0.063 0.000 1.038 213 R HN 0.382 nan 8.270 nan 0.000 0.500 214 H N -0.368 118.617 119.070 -0.142 0.000 2.472 214 H HA 0.368 4.924 4.556 0.000 0.000 0.335 214 H C -0.149 175.082 175.328 -0.162 0.000 1.136 214 H CA -0.742 55.123 56.048 -0.306 0.000 1.264 214 H CB 1.699 30.941 29.762 -0.867 0.000 1.486 214 H HN 0.660 nan 8.280 nan 0.000 0.517 215 S N 1.217 116.990 115.700 0.121 0.000 2.588 215 S HA 0.482 4.952 4.470 0.000 0.000 0.269 215 S C -1.460 173.211 174.600 0.118 0.000 1.157 215 S CA -0.934 57.317 58.200 0.085 0.000 0.824 215 S CB 1.856 65.074 63.200 0.030 0.000 1.126 215 S HN 0.441 nan 8.310 nan 0.000 0.464 216 V N 1.021 120.931 119.914 -0.007 0.000 2.638 216 V HA 0.874 4.994 4.120 0.000 0.000 0.306 216 V C -1.142 174.870 176.094 -0.137 0.000 1.052 216 V CA -0.460 61.702 62.300 -0.230 0.000 0.885 216 V CB 1.410 33.003 31.823 -0.383 0.000 0.999 216 V HN 1.188 nan 8.190 nan 0.000 0.424 217 V N 7.541 127.347 119.914 -0.180 0.000 2.735 217 V HA 0.896 5.016 4.120 0.000 0.000 0.310 217 V C -0.840 175.185 176.094 -0.114 0.000 1.061 217 V CA 0.173 62.416 62.300 -0.097 0.000 0.913 217 V CB 2.242 34.024 31.823 -0.068 0.000 1.005 217 V HN 1.312 nan 8.190 nan 0.000 0.428 218 V N 3.686 123.552 119.914 -0.081 0.000 3.040 218 V HA 0.805 4.925 4.120 0.000 0.000 0.312 218 V C -2.912 173.138 176.094 -0.075 0.000 1.115 218 V CA -2.766 59.483 62.300 -0.086 0.000 0.998 218 V CB 1.824 33.588 31.823 -0.097 0.000 1.042 218 V HN 0.731 nan 8.190 nan 0.000 0.433 219 P HA 0.166 nan 4.420 nan 0.000 0.269 219 P C -0.406 176.847 177.300 -0.080 0.000 1.209 219 P CA -0.069 62.987 63.100 -0.073 0.000 0.776 219 P CB 0.393 32.054 31.700 -0.065 0.000 0.876 220 C N 5.011 124.259 119.300 -0.087 0.000 2.442 220 C HA 0.165 4.625 4.460 0.000 0.000 0.362 220 C C 0.314 175.249 174.990 -0.091 0.000 1.242 220 C CA -0.302 58.662 59.018 -0.091 0.000 1.741 220 C CB -1.767 25.906 27.740 -0.111 0.000 2.378 220 C HN 0.451 nan 8.230 nan 0.000 0.549 221 E N 6.540 126.686 120.200 -0.091 0.000 2.301 221 E HA 0.377 4.727 4.350 0.000 0.000 0.275 221 E C -2.175 174.368 176.600 -0.095 0.000 1.030 221 E CA -1.623 54.724 56.400 -0.089 0.000 0.852 221 E CB 1.052 30.697 29.700 -0.091 0.000 1.060 221 E HN 0.563 nan 8.360 nan 0.000 0.401 222 P HA 0.213 nan 4.420 nan 0.000 0.274 222 P C -2.477 174.764 177.300 -0.097 0.000 1.231 222 P CA -1.349 61.699 63.100 -0.085 0.000 0.790 222 P CB -0.276 31.384 31.700 -0.068 0.000 0.951 223 P HA 0.039 nan 4.420 nan 0.000 0.267 223 P C -0.003 177.245 177.300 -0.088 0.000 1.200 223 P CA 0.375 63.400 63.100 -0.125 0.000 0.772 223 P CB 0.374 31.991 31.700 -0.138 0.000 0.855 224 E N 0.252 120.402 120.200 -0.083 0.000 2.391 224 E HA 0.127 4.477 4.350 0.000 0.000 0.255 224 E C -0.257 176.314 176.600 -0.048 0.000 1.187 224 E CA -0.752 55.613 56.400 -0.058 0.000 0.941 224 E CB 0.438 30.107 29.700 -0.052 0.000 1.010 224 E HN 0.140 nan 8.360 nan 0.000 0.458 225 V N 1.631 121.525 119.914 -0.034 0.000 2.540 225 V HA 0.146 4.266 4.120 0.000 0.000 0.297 225 V C 1.264 177.345 176.094 -0.022 0.000 1.024 225 V CA 1.681 63.966 62.300 -0.025 0.000 1.105 225 V CB 0.196 32.008 31.823 -0.018 0.000 0.938 225 V HN 1.054 nan 8.190 nan 0.000 0.482 226 G N 3.971 112.761 108.800 -0.017 0.000 2.175 226 G HA2 -0.216 3.744 3.960 0.000 0.000 0.244 226 G HA3 -0.216 3.744 3.960 0.000 0.000 0.244 226 G C 0.289 175.180 174.900 -0.015 0.000 0.982 226 G CA 0.150 45.244 45.100 -0.010 0.000 0.641 226 G HN 0.740 nan 8.290 nan 0.000 0.527 227 S N 0.025 115.704 115.700 -0.035 0.000 2.593 227 S HA 0.616 5.086 4.470 0.000 0.000 0.297 227 S C 0.117 174.670 174.600 -0.078 0.000 1.112 227 S CA -0.534 57.628 58.200 -0.063 0.000 1.043 227 S CB 1.705 64.847 63.200 -0.097 0.000 1.054 227 S HN 0.191 nan 8.310 nan 0.000 0.516 228 D N 0.506 120.840 120.400 -0.110 0.000 2.433 228 D HA 0.199 4.839 4.640 0.000 0.000 0.211 228 D C 0.454 176.505 176.300 -0.415 0.000 1.114 228 D CA 0.321 54.261 54.000 -0.100 0.000 0.837 228 D CB 0.361 41.243 40.800 0.136 0.000 0.984 228 D HN 0.602 nan 8.370 nan 0.000 0.505 229 C N -1.973 116.959 119.300 -0.614 0.000 3.323 229 C HA 0.802 5.262 4.460 0.000 0.000 0.324 229 C C -0.130 174.548 174.990 -0.520 0.000 1.428 229 C CA -0.672 57.819 59.018 -0.878 0.000 1.368 229 C CB 1.616 28.227 27.740 -1.882 0.000 1.731 229 C HN 0.008 nan 8.230 nan 0.000 0.455 230 T N 0.051 114.322 114.554 -0.472 0.000 2.932 230 T HA 0.810 5.160 4.350 0.000 0.000 0.289 230 T C -0.683 173.808 174.700 -0.350 0.000 1.039 230 T CA 0.083 61.991 62.100 -0.320 0.000 1.024 230 T CB 1.569 70.303 68.868 -0.224 0.000 1.090 230 T HN 0.986 nan 8.240 nan 0.000 0.496 231 T N 3.387 117.752 114.554 -0.316 0.000 2.861 231 T HA 0.602 4.952 4.350 0.000 0.000 0.287 231 T C -0.611 173.797 174.700 -0.486 0.000 1.003 231 T CA -0.480 61.381 62.100 -0.398 0.000 0.977 231 T CB 0.776 69.402 68.868 -0.403 0.000 0.996 231 T HN 0.507 nan 8.240 nan 0.000 0.448 232 I N 2.420 122.685 120.570 -0.509 0.000 2.412 232 I HA 0.372 4.542 4.170 0.000 0.000 0.296 232 I C -0.410 175.266 176.117 -0.735 0.000 0.987 232 I CA -0.932 60.012 61.300 -0.594 0.000 1.180 232 I CB 1.409 39.055 38.000 -0.591 0.000 1.340 232 I HN 0.667 nan 8.210 nan 0.000 0.455 233 H N 5.120 123.972 119.070 -0.363 0.000 2.581 233 H HA 0.398 4.954 4.556 0.000 0.000 0.308 233 H C -1.230 173.938 175.328 -0.267 0.000 1.040 233 H CA -0.304 55.610 56.048 -0.223 0.000 1.231 233 H CB 0.547 30.242 29.762 -0.111 0.000 1.396 233 H HN 0.328 nan 8.280 nan 0.000 0.467 234 Y N 1.397 121.763 120.300 0.110 0.000 2.403 234 Y HA 0.298 4.848 4.550 0.000 0.000 0.323 234 Y C 0.382 176.303 175.900 0.036 0.000 1.226 234 Y CA -0.690 57.428 58.100 0.029 0.000 1.235 234 Y CB 1.162 39.614 38.460 -0.013 0.000 1.248 234 Y HN 0.606 nan 8.280 nan 0.000 0.489 235 N N 0.462 119.229 118.700 0.112 0.000 2.258 235 N HA 0.380 5.120 4.740 0.000 0.000 0.299 235 N C -2.012 173.431 175.510 -0.111 0.000 1.047 235 N CA -0.830 52.265 53.050 0.074 0.000 0.814 235 N CB 1.595 40.119 38.487 0.062 0.000 1.413 235 N HN 0.408 nan 8.380 nan 0.000 0.478 236 Y N 1.403 121.748 120.300 0.074 0.000 2.331 236 Y HA 0.314 4.864 4.550 0.000 0.000 0.338 236 Y C 0.622 176.480 175.900 -0.070 0.000 0.992 236 Y CA -0.742 57.368 58.100 0.017 0.000 1.121 236 Y CB 1.309 39.778 38.460 0.015 0.000 1.184 236 Y HN 0.434 nan 8.280 nan 0.000 0.469 237 M N 1.915 121.524 119.600 0.015 0.000 2.404 237 M HA 0.221 4.701 4.480 0.000 0.000 0.271 237 M C -0.718 175.407 176.300 -0.292 0.000 1.128 237 M CA 0.120 55.348 55.300 -0.120 0.000 0.982 237 M CB -0.439 32.121 32.600 -0.067 0.000 1.445 237 M HN 0.538 nan 8.290 nan 0.000 0.495 238 C N -0.714 118.450 119.300 -0.228 0.000 2.994 238 C HA 0.543 5.003 4.460 0.000 0.000 0.305 238 C C -0.415 174.479 174.990 -0.160 0.000 1.251 238 C CA -1.029 57.829 59.018 -0.266 0.000 1.478 238 C CB 1.613 29.349 27.740 -0.005 0.000 1.922 238 C HN 0.430 nan 8.230 nan 0.000 0.472 239 Y N 1.260 121.576 120.300 0.027 0.000 2.326 239 Y HA 0.118 4.668 4.550 0.000 0.000 0.333 239 Y C 1.789 177.728 175.900 0.065 0.000 1.240 239 Y CA 0.335 58.472 58.100 0.062 0.000 1.365 239 Y CB 0.883 39.400 38.460 0.094 0.000 1.289 239 Y HN 0.767 nan 8.280 nan 0.000 0.548 240 S N 0.323 116.158 115.700 0.226 0.000 2.400 240 S HA -0.211 4.259 4.470 0.000 0.000 0.232 240 S C 1.913 176.594 174.600 0.135 0.000 1.025 240 S CA 1.663 59.944 58.200 0.136 0.000 0.993 240 S CB -0.396 62.853 63.200 0.082 0.000 0.808 240 S HN 0.803 nan 8.310 nan 0.000 0.478 241 S N -0.294 115.497 115.700 0.152 0.000 2.562 241 S HA 0.076 4.546 4.470 0.000 0.000 0.221 241 S C 0.701 175.373 174.600 0.121 0.000 0.975 241 S CA -0.281 57.978 58.200 0.097 0.000 0.918 241 S CB -0.835 62.387 63.200 0.038 0.000 0.772 241 S HN 0.400 nan 8.310 nan 0.000 0.531 242 C N 4.784 124.201 119.300 0.196 0.000 2.517 242 C HA 0.207 4.667 4.460 0.000 0.000 0.403 242 C C 0.885 175.955 174.990 0.133 0.000 1.467 242 C CA -0.416 58.727 59.018 0.209 0.000 1.542 242 C CB -1.399 26.521 27.740 0.300 0.000 2.482 242 C HN 0.538 nan 8.230 nan 0.000 0.610 243 M N 3.346 123.004 119.600 0.098 0.000 2.239 243 M HA 0.227 4.707 4.480 0.000 0.000 0.348 243 M C 1.425 177.766 176.300 0.069 0.000 1.239 243 M CA 0.840 56.176 55.300 0.061 0.000 1.114 243 M CB -0.658 31.964 32.600 0.036 0.000 1.641 243 M HN 1.069 nan 8.290 nan 0.000 0.453 244 G N 2.137 110.965 108.800 0.047 0.000 2.184 244 G HA2 -0.212 3.748 3.960 0.000 0.000 0.264 244 G HA3 -0.212 3.748 3.960 0.000 0.000 0.264 244 G C 0.473 175.415 174.900 0.070 0.000 0.975 244 G CA 0.505 45.634 45.100 0.049 0.000 0.642 244 G HN 1.055 nan 8.290 nan 0.000 0.536 245 G N -1.149 107.707 108.800 0.093 0.000 3.387 245 G HA2 0.551 4.511 3.960 0.000 0.000 0.194 245 G HA3 0.551 4.511 3.960 0.000 0.000 0.194 245 G C 1.299 176.284 174.900 0.141 0.000 1.417 245 G CA 0.386 45.562 45.100 0.127 0.000 0.777 245 G HN 0.219 nan 8.290 nan 0.000 0.721 246 M N 0.090 119.799 119.600 0.183 0.000 2.202 246 M HA -0.030 4.450 4.480 0.000 0.000 0.262 246 M C 1.187 177.537 176.300 0.084 0.000 1.063 246 M CA 1.307 56.750 55.300 0.237 0.000 1.097 246 M CB -0.240 32.491 32.600 0.217 0.000 1.382 246 M HN 0.525 nan 8.290 nan 0.000 0.413 247 N N 1.292 120.028 118.700 0.061 0.000 2.727 247 N HA -0.235 4.505 4.740 0.000 0.000 0.249 247 N C -0.354 175.146 175.510 -0.016 0.000 1.048 247 N CA 1.262 54.316 53.050 0.006 0.000 0.714 247 N CB -0.713 37.747 38.487 -0.045 0.000 0.959 247 N HN 0.556 nan 8.380 nan 0.000 0.544 248 R N -3.293 117.220 120.500 0.022 0.000 3.840 248 R HA -0.232 4.108 4.340 0.000 0.000 0.464 248 R C -0.419 175.884 176.300 0.006 0.000 0.986 248 R CA 1.497 57.607 56.100 0.017 0.000 1.305 248 R CB -1.262 29.041 30.300 0.004 0.000 1.950 248 R HN 0.488 nan 8.270 nan 0.000 0.526 249 R N 1.858 122.350 120.500 -0.014 0.000 2.389 249 R HA 0.209 4.549 4.340 0.000 0.000 0.295 249 R C -2.219 174.147 176.300 0.110 0.000 1.075 249 R CA -1.636 54.455 56.100 -0.014 0.000 1.005 249 R CB 0.368 30.526 30.300 -0.237 0.000 0.987 249 R HN -0.105 nan 8.270 nan 0.000 0.452 250 P HA 0.039 nan 4.420 nan 0.000 0.269 250 P C -0.435 176.920 177.300 0.091 0.000 1.209 250 P CA 0.012 63.146 63.100 0.055 0.000 0.776 250 P CB 0.473 32.189 31.700 0.028 0.000 0.876 251 I N -0.809 119.747 120.570 -0.022 0.000 2.957 251 I HA 0.609 4.779 4.170 0.000 0.000 0.310 251 I C -0.929 175.105 176.117 -0.138 0.000 1.063 251 I CA -1.436 59.801 61.300 -0.105 0.000 1.033 251 I CB 1.733 39.608 38.000 -0.209 0.000 1.230 251 I HN 0.041 nan 8.210 nan 0.000 0.447 252 L N 2.084 123.210 121.223 -0.161 0.000 2.334 252 L HA 0.571 4.911 4.340 0.000 0.000 0.273 252 L C -0.319 176.373 176.870 -0.297 0.000 1.013 252 L CA -0.644 54.069 54.840 -0.212 0.000 0.816 252 L CB 2.069 44.044 42.059 -0.140 0.000 1.278 252 L HN 0.643 nan 8.230 nan 0.000 0.431 253 T N 3.084 117.322 114.554 -0.527 0.000 2.767 253 T HA 0.565 4.915 4.350 0.000 0.000 0.284 253 T C -0.107 174.303 174.700 -0.483 0.000 0.973 253 T CA -0.215 61.546 62.100 -0.565 0.000 0.996 253 T CB 0.880 69.228 68.868 -0.868 0.000 0.927 253 T HN 0.257 nan 8.240 nan 0.000 0.456 254 I N 4.478 124.903 120.570 -0.240 0.000 2.339 254 I HA 0.372 4.542 4.170 0.000 0.000 0.290 254 I C -0.379 175.723 176.117 -0.025 0.000 0.994 254 I CA -0.830 60.414 61.300 -0.094 0.000 1.191 254 I CB 1.121 39.091 38.000 -0.051 0.000 1.343 254 I HN 0.336 nan 8.210 nan 0.000 0.458 255 I N 5.829 126.457 120.570 0.098 0.000 2.339 255 I HA 0.289 4.459 4.170 0.000 0.000 0.290 255 I C 0.271 176.520 176.117 0.220 0.000 0.994 255 I CA -0.328 61.086 61.300 0.190 0.000 1.191 255 I CB 1.390 39.598 38.000 0.347 0.000 1.343 255 I HN 0.531 nan 8.210 nan 0.000 0.458 256 T N 4.249 118.861 114.554 0.096 0.000 2.807 256 T HA 0.599 4.949 4.350 0.000 0.000 0.279 256 T C -0.510 174.085 174.700 -0.176 0.000 0.993 256 T CA -0.763 61.339 62.100 0.003 0.000 0.970 256 T CB 2.164 71.036 68.868 0.006 0.000 0.950 256 T HN 0.284 nan 8.240 nan 0.000 0.441 257 L N 2.496 123.448 121.223 -0.452 0.000 2.290 257 L HA 0.530 4.870 4.340 0.000 0.000 0.284 257 L C -0.154 176.574 176.870 -0.237 0.000 1.078 257 L CA 0.234 54.747 54.840 -0.545 0.000 0.815 257 L CB 0.429 41.870 42.059 -1.031 0.000 1.162 257 L HN 0.779 nan 8.230 nan 0.000 0.435 258 E N 2.117 122.218 120.200 -0.164 0.000 2.312 258 E HA 0.314 4.664 4.350 0.000 0.000 0.267 258 E C -1.233 175.324 176.600 -0.073 0.000 0.894 258 E CA -0.894 55.457 56.400 -0.083 0.000 0.773 258 E CB 1.631 31.294 29.700 -0.063 0.000 1.241 258 E HN 0.713 nan 8.360 nan 0.000 0.432 259 D N -0.038 120.341 120.400 -0.035 0.000 2.414 259 D HA -0.032 4.608 4.640 0.000 0.000 0.259 259 D C 0.990 177.269 176.300 -0.035 0.000 1.269 259 D CA -0.286 53.696 54.000 -0.031 0.000 1.028 259 D CB 0.360 41.161 40.800 0.001 0.000 1.093 259 D HN 0.324 nan 8.370 nan 0.000 0.545 260 S N -1.288 114.394 115.700 -0.030 0.000 2.474 260 S HA -0.113 4.357 4.470 0.000 0.000 0.235 260 S C 1.598 176.184 174.600 -0.023 0.000 0.997 260 S CA 0.677 58.859 58.200 -0.030 0.000 0.949 260 S CB -0.537 62.647 63.200 -0.027 0.000 0.766 260 S HN 0.369 nan 8.310 nan 0.000 0.517 261 S N 0.453 116.144 115.700 -0.017 0.000 2.558 261 S HA 0.432 4.902 4.470 0.000 0.000 0.217 261 S C 1.461 176.052 174.600 -0.015 0.000 0.975 261 S CA 0.414 58.606 58.200 -0.014 0.000 0.912 261 S CB -0.005 63.190 63.200 -0.008 0.000 0.776 261 S HN 1.048 nan 8.310 nan 0.000 0.526 262 G N 2.088 110.877 108.800 -0.019 0.000 2.157 262 G HA2 -0.209 3.751 3.960 0.000 0.000 0.239 262 G HA3 -0.209 3.751 3.960 0.000 0.000 0.239 262 G C -0.207 174.684 174.900 -0.015 0.000 0.982 262 G CA -0.468 44.620 45.100 -0.021 0.000 0.650 262 G HN 0.439 nan 8.290 nan 0.000 0.527 263 N N 0.116 118.811 118.700 -0.008 0.000 2.508 263 N HA 0.361 5.101 4.740 0.000 0.000 0.264 263 N C 0.385 175.903 175.510 0.012 0.000 1.216 263 N CA -0.378 52.673 53.050 0.002 0.000 0.943 263 N CB 1.396 39.889 38.487 0.011 0.000 1.113 263 N HN 0.342 nan 8.380 nan 0.000 0.447 264 L N 2.033 123.270 121.223 0.023 0.000 2.462 264 L HA 0.041 4.381 4.340 0.000 0.000 0.272 264 L C 0.683 177.631 176.870 0.131 0.000 1.166 264 L CA 0.591 55.466 54.840 0.058 0.000 0.880 264 L CB 0.073 42.158 42.059 0.043 0.000 1.142 264 L HN 0.549 nan 8.230 nan 0.000 0.473 265 L N 4.529 125.824 121.223 0.120 0.000 2.609 265 L HA 0.513 4.853 4.340 0.000 0.000 0.230 265 L C 0.851 177.799 176.870 0.130 0.000 1.064 265 L CA 0.284 55.220 54.840 0.159 0.000 0.873 265 L CB 0.209 42.325 42.059 0.094 0.000 1.139 265 L HN 0.798 nan 8.230 nan 0.000 0.490 266 G N 0.097 108.947 108.800 0.084 0.000 2.632 266 G HA2 0.550 4.510 3.960 0.000 0.000 0.292 266 G HA3 0.550 4.510 3.960 0.000 0.000 0.292 266 G C -1.930 173.087 174.900 0.195 0.000 1.465 266 G CA -0.481 44.667 45.100 0.080 0.000 0.824 266 G HN -0.102 nan 8.290 nan 0.000 0.509 267 R N 0.524 121.264 120.500 0.400 0.000 2.604 267 R HA 0.590 4.930 4.340 0.000 0.000 0.270 267 R C -2.283 174.247 176.300 0.384 0.000 1.052 267 R CA -0.619 55.700 56.100 0.366 0.000 0.902 267 R CB 2.558 33.017 30.300 0.265 0.000 1.233 267 R HN 0.594 nan 8.270 nan 0.000 0.455 268 D N 0.350 120.962 120.400 0.353 0.000 2.626 268 D HA 0.548 5.188 4.640 0.000 0.000 0.278 268 D C -1.676 174.765 176.300 0.235 0.000 1.211 268 D CA 0.028 54.179 54.000 0.252 0.000 0.903 268 D CB 2.443 43.346 40.800 0.172 0.000 1.408 268 D HN 0.597 nan 8.370 nan 0.000 0.454 269 S N -0.452 115.395 115.700 0.244 0.000 2.587 269 S HA 0.836 5.306 4.470 0.000 0.000 0.269 269 S C -1.455 173.339 174.600 0.324 0.000 1.154 269 S CA -0.951 57.352 58.200 0.172 0.000 0.824 269 S CB 1.323 64.552 63.200 0.048 0.000 1.118 269 S HN 0.572 nan 8.310 nan 0.000 0.462 270 F N -1.296 118.720 119.950 0.111 0.000 2.665 270 F HA 0.748 5.275 4.527 0.000 0.000 0.308 270 F C -0.667 175.140 175.800 0.012 0.000 1.112 270 F CA -0.989 57.067 58.000 0.093 0.000 0.972 270 F CB 0.991 40.082 39.000 0.150 0.000 1.295 270 F HN 0.849 nan 8.300 nan 0.000 0.440 271 E N 1.458 121.708 120.200 0.084 0.000 2.390 271 E HA 0.580 4.930 4.350 0.000 0.000 0.261 271 E C -1.472 175.084 176.600 -0.073 0.000 1.076 271 E CA -0.529 55.833 56.400 -0.063 0.000 0.905 271 E CB 1.369 31.018 29.700 -0.085 0.000 0.984 271 E HN 0.612 nan 8.360 nan 0.000 0.427 272 V N 4.051 123.847 119.914 -0.198 0.000 2.709 272 V HA 0.414 4.534 4.120 0.000 0.000 0.308 272 V C -0.476 175.424 176.094 -0.323 0.000 1.062 272 V CA -0.773 61.356 62.300 -0.284 0.000 0.901 272 V CB 1.804 33.370 31.823 -0.428 0.000 1.003 272 V HN 0.678 nan 8.190 nan 0.000 0.425 273 R N 3.185 123.449 120.500 -0.394 0.000 2.439 273 R HA 0.740 5.080 4.340 0.000 0.000 0.310 273 R C -1.779 174.451 176.300 -0.116 0.000 0.955 273 R CA -0.405 55.551 56.100 -0.240 0.000 0.853 273 R CB 1.921 32.062 30.300 -0.265 0.000 1.171 273 R HN 0.543 nan 8.270 nan 0.000 0.449 274 V N 5.362 125.258 119.914 -0.029 0.000 2.370 274 V HA 0.429 4.549 4.120 0.000 0.000 0.279 274 V C 0.122 176.375 176.094 0.264 0.000 1.029 274 V CA -0.470 61.872 62.300 0.069 0.000 0.870 274 V CB 0.536 32.374 31.823 0.026 0.000 0.984 274 V HN 1.006 nan 8.190 nan 0.000 0.451 275 C N 2.492 121.981 119.300 0.315 0.000 3.321 275 C HA 0.860 5.320 4.460 0.000 0.000 0.329 275 C C 1.310 176.477 174.990 0.295 0.000 1.394 275 C CA -0.186 59.012 59.018 0.300 0.000 1.291 275 C CB 1.319 29.173 27.740 0.190 0.000 1.606 275 C HN 0.886 nan 8.230 nan 0.000 0.463 276 A N -0.650 122.252 122.820 0.135 0.000 1.929 276 A HA 0.178 4.498 4.320 0.000 0.000 0.216 276 A C 0.938 178.586 177.584 0.107 0.000 1.176 276 A CA 1.598 53.708 52.037 0.120 0.000 0.628 276 A CB -0.600 18.394 19.000 -0.011 0.000 0.816 276 A HN 1.167 nan 8.150 nan 0.000 0.444 277 C N -0.422 118.927 119.300 0.081 0.000 3.003 277 C HA 0.414 4.874 4.460 0.000 0.000 0.241 277 C C -1.817 173.204 174.990 0.051 0.000 1.224 277 C CA -0.922 58.130 59.018 0.056 0.000 1.560 277 C CB 0.473 28.226 27.740 0.022 0.000 1.768 277 C HN 0.345 nan 8.230 nan 0.000 0.440 278 P HA -0.082 nan 4.420 nan 0.000 0.216 278 P C 1.749 178.988 177.300 -0.102 0.000 1.150 278 P CA 1.712 64.861 63.100 0.082 0.000 0.837 278 P CB 0.215 32.007 31.700 0.153 0.000 0.786 279 G N 0.151 108.910 108.800 -0.068 0.000 2.421 279 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 279 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 279 G C 1.758 176.563 174.900 -0.157 0.000 1.171 279 G CA 0.741 45.773 45.100 -0.113 0.000 0.775 279 G HN 0.227 nan 8.290 nan 0.000 0.543 280 R N 0.359 120.796 120.500 -0.104 0.000 2.073 280 R HA -0.088 4.252 4.340 0.000 0.000 0.234 280 R C 1.997 178.211 176.300 -0.143 0.000 1.134 280 R CA 1.860 57.902 56.100 -0.097 0.000 0.952 280 R CB -0.359 29.912 30.300 -0.049 0.000 0.850 280 R HN 0.185 nan 8.270 nan 0.000 0.433 281 D N 0.021 120.328 120.400 -0.155 0.000 2.144 281 D HA -0.166 4.474 4.640 0.000 0.000 0.199 281 D C 1.929 177.942 176.300 -0.478 0.000 0.984 281 D CA 1.063 54.967 54.000 -0.159 0.000 0.834 281 D CB -0.248 40.582 40.800 0.050 0.000 0.955 281 D HN 0.281 nan 8.370 nan 0.000 0.465 282 R N 0.781 120.694 120.500 -0.978 0.000 2.083 282 R HA -0.076 4.264 4.340 0.000 0.000 0.237 282 R C 2.227 178.238 176.300 -0.481 0.000 1.137 282 R CA 1.131 56.495 56.100 -1.227 0.000 0.951 282 R CB 0.058 29.714 30.300 -1.073 0.000 0.851 282 R HN 0.061 nan 8.270 nan 0.000 0.434 283 R N -0.580 119.732 120.500 -0.313 0.000 2.083 283 R HA -0.105 4.235 4.340 0.000 0.000 0.237 283 R C 2.302 178.527 176.300 -0.124 0.000 1.137 283 R CA 2.183 58.180 56.100 -0.171 0.000 0.951 283 R CB -0.434 29.792 30.300 -0.123 0.000 0.851 283 R HN 0.316 nan 8.270 nan 0.000 0.434 284 T N 0.812 115.295 114.554 -0.119 0.000 2.708 284 T HA -0.141 4.209 4.350 0.000 0.000 0.266 284 T C 1.531 176.208 174.700 -0.038 0.000 1.037 284 T CA 1.433 63.496 62.100 -0.062 0.000 1.146 284 T CB -0.107 68.736 68.868 -0.042 0.000 0.865 284 T HN 0.400 nan 8.240 nan 0.000 0.435 285 E N 0.808 120.987 120.200 -0.035 0.000 2.152 285 E HA -0.093 4.257 4.350 0.000 0.000 0.192 285 E C 2.306 178.911 176.600 0.008 0.000 0.983 285 E CA 0.756 57.174 56.400 0.031 0.000 0.818 285 E CB -0.076 29.719 29.700 0.159 0.000 0.758 285 E HN 0.600 nan 8.360 nan 0.000 0.467 286 E N 0.785 120.963 120.200 -0.037 0.000 2.106 286 E HA -0.200 4.150 4.350 0.000 0.000 0.192 286 E C 1.999 178.583 176.600 -0.028 0.000 0.984 286 E CA 0.871 57.250 56.400 -0.036 0.000 0.806 286 E CB 0.065 29.726 29.700 -0.065 0.000 0.750 286 E HN 0.106 nan 8.360 nan 0.000 0.458 287 E N 1.516 121.697 120.200 -0.033 0.000 2.047 287 E HA -0.183 4.167 4.350 0.000 0.000 0.191 287 E C 1.668 178.261 176.600 -0.012 0.000 0.987 287 E CA 1.392 57.777 56.400 -0.024 0.000 0.799 287 E CB -0.111 29.573 29.700 -0.027 0.000 0.752 287 E HN 0.085 nan 8.360 nan 0.000 0.449 288 N N 0.240 118.936 118.700 -0.007 0.000 2.149 288 N HA -0.160 4.580 4.740 0.000 0.000 0.188 288 N C 1.705 177.217 175.510 0.003 0.000 1.019 288 N CA 1.225 54.276 53.050 0.001 0.000 0.857 288 N CB -0.482 38.010 38.487 0.010 0.000 0.997 288 N HN 0.250 nan 8.380 nan 0.000 0.426 289 L N 1.217 122.442 121.223 0.003 0.000 2.093 289 L HA -0.023 4.317 4.340 0.000 0.000 0.208 289 L C 1.327 178.197 176.870 -0.001 0.000 1.085 289 L CA 1.175 56.017 54.840 0.004 0.000 0.755 289 L CB -0.362 41.699 42.059 0.004 0.000 0.904 289 L HN 0.070 nan 8.230 nan 0.000 0.435 290 R N 0.000 120.497 120.500 -0.005 0.000 2.786 290 R HA 0.000 4.340 4.340 0.000 0.000 0.208 290 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 290 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 290 R HN 0.000 nan 8.270 nan 0.000 0.535