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 1uol_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 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 0.000 174.613 174.600 0.022 0.000 1.055 96 S CA 0.000 58.213 58.200 0.021 0.000 1.107 96 S CB 0.000 63.208 63.200 0.013 0.000 0.593 97 V N -1.269 118.654 119.914 0.015 0.000 2.760 97 V HA 0.874 4.994 4.120 0.000 0.000 0.309 97 V C -3.171 172.925 176.094 0.004 0.000 1.077 97 V CA -1.811 60.497 62.300 0.014 0.000 0.910 97 V CB 0.637 32.472 31.823 0.020 0.000 1.008 97 V HN 0.900 nan 8.190 nan 0.000 0.424 98 P HA 0.279 nan 4.420 nan 0.000 0.268 98 P C 0.054 177.354 177.300 -0.001 0.000 1.205 98 P CA 0.342 63.439 63.100 -0.005 0.000 0.771 98 P CB 0.690 32.383 31.700 -0.012 0.000 0.858 99 S N 1.256 116.957 115.700 0.001 0.000 2.572 99 S HA 0.040 4.510 4.470 0.000 0.000 0.279 99 S C 0.702 175.313 174.600 0.018 0.000 1.341 99 S CA -0.224 57.980 58.200 0.006 0.000 1.043 99 S CB 0.153 63.351 63.200 -0.002 0.000 0.887 99 S HN 0.581 nan 8.310 nan 0.000 0.516 100 Q N 2.409 122.224 119.800 0.025 0.000 2.139 100 Q HA 0.315 4.655 4.340 0.000 0.000 0.219 100 Q C -0.066 175.970 176.000 0.061 0.000 0.805 100 Q CA -0.511 55.315 55.803 0.037 0.000 1.024 100 Q CB 0.042 28.794 28.738 0.023 0.000 1.163 100 Q HN 0.566 nan 8.270 nan 0.000 0.485 101 K N 1.950 122.385 120.400 0.058 0.000 2.379 101 K HA 0.111 4.431 4.320 0.000 0.000 0.284 101 K C -0.711 175.966 176.600 0.128 0.000 1.044 101 K CA 0.042 56.373 56.287 0.074 0.000 0.974 101 K CB 0.727 33.254 32.500 0.045 0.000 0.962 101 K HN 0.011 nan 8.250 nan 0.000 0.474 102 T N 4.279 118.916 114.554 0.138 0.000 2.902 102 T HA -0.024 4.326 4.350 0.000 0.000 0.301 102 T C -0.952 173.901 174.700 0.255 0.000 1.012 102 T CA 0.438 62.645 62.100 0.177 0.000 1.151 102 T CB -0.030 68.920 68.868 0.136 0.000 0.946 102 T HN 0.483 nan 8.240 nan 0.000 0.542 103 Y N 2.483 122.851 120.300 0.114 0.000 2.301 103 Y HA 0.246 4.796 4.550 0.000 0.000 0.325 103 Y C 0.753 176.745 175.900 0.153 0.000 1.103 103 Y CA -0.976 57.188 58.100 0.107 0.000 1.182 103 Y CB 0.818 39.331 38.460 0.089 0.000 1.139 103 Y HN 0.652 nan 8.280 nan 0.000 0.443 104 Q N 4.012 123.713 119.800 -0.166 0.000 2.172 104 Q HA 0.164 4.504 4.340 0.000 0.000 0.200 104 Q C 1.174 176.920 176.000 -0.424 0.000 0.964 104 Q CA 1.116 56.816 55.803 -0.172 0.000 0.855 104 Q CB 0.094 28.785 28.738 -0.079 0.000 0.918 104 Q HN 1.042 nan 8.270 nan 0.000 0.444 105 G N 0.415 108.630 108.800 -0.975 0.000 2.697 105 G HA2 -0.309 3.651 3.960 0.000 0.000 0.240 105 G HA3 -0.309 3.651 3.960 0.000 0.000 0.240 105 G C 0.478 175.173 174.900 -0.342 0.000 1.346 105 G CA 0.011 44.579 45.100 -0.887 0.000 0.887 105 G HN 0.266 nan 8.290 nan 0.000 0.569 106 S N -0.747 114.772 115.700 -0.302 0.000 2.447 106 S HA -0.026 4.444 4.470 0.000 0.000 0.233 106 S C 1.599 175.869 174.600 -0.549 0.000 1.006 106 S CA 2.210 60.154 58.200 -0.426 0.000 0.957 106 S CB -0.195 62.661 63.200 -0.573 0.000 0.773 106 S HN 0.505 nan 8.310 nan 0.000 0.507 107 Y N 0.710 120.963 120.300 -0.077 0.000 2.457 107 Y HA 0.367 4.917 4.550 0.000 0.000 0.263 107 Y C 1.613 177.510 175.900 -0.005 0.000 1.164 107 Y CA -0.371 57.702 58.100 -0.046 0.000 1.274 107 Y CB -0.302 38.111 38.460 -0.078 0.000 1.097 107 Y HN 0.245 nan 8.280 nan 0.000 0.523 108 G N 1.074 109.907 108.800 0.055 0.000 2.295 108 G HA2 -0.349 3.611 3.960 0.000 0.000 0.287 108 G HA3 -0.349 3.611 3.960 0.000 0.000 0.287 108 G C -0.148 174.826 174.900 0.124 0.000 1.055 108 G CA -0.151 44.981 45.100 0.055 0.000 0.922 108 G HN 0.324 nan 8.290 nan 0.000 0.503 109 F N 2.212 122.151 119.950 -0.017 0.000 2.456 109 F HA 0.677 5.204 4.527 0.000 0.000 0.358 109 F C 0.781 176.597 175.800 0.028 0.000 1.095 109 F CA -0.493 57.510 58.000 0.005 0.000 1.216 109 F CB 0.619 39.600 39.000 -0.031 0.000 1.125 109 F HN 0.592 nan 8.300 nan 0.000 0.549 110 R N 6.119 126.173 120.500 -0.743 0.000 2.690 110 R HA 0.440 4.780 4.340 0.000 0.000 0.269 110 R C -2.237 173.730 176.300 -0.555 0.000 1.037 110 R CA -0.873 54.882 56.100 -0.576 0.000 0.877 110 R CB 0.569 30.747 30.300 -0.205 0.000 1.255 110 R HN 0.744 nan 8.270 nan 0.000 0.467 111 L N 0.151 121.153 121.223 -0.368 0.000 2.431 111 L HA 0.819 5.159 4.340 0.000 0.000 0.260 111 L C 0.769 177.503 176.870 -0.226 0.000 1.098 111 L CA -0.662 53.987 54.840 -0.319 0.000 0.800 111 L CB 1.481 43.328 42.059 -0.353 0.000 1.210 111 L HN 0.931 nan 8.230 nan 0.000 0.465 112 G N 0.158 108.733 108.800 -0.375 0.000 2.667 112 G HA2 0.691 4.651 3.960 0.000 0.000 0.298 112 G HA3 0.691 4.651 3.960 0.000 0.000 0.298 112 G C -1.727 172.740 174.900 -0.722 0.000 1.377 112 G CA -0.289 44.669 45.100 -0.238 0.000 0.964 112 G HN 0.228 nan 8.290 nan 0.000 0.493 113 F N 0.233 120.017 119.950 -0.278 0.000 2.563 113 F HA 0.558 5.085 4.527 0.000 0.000 0.316 113 F C 0.570 176.191 175.800 -0.297 0.000 1.076 113 F CA -0.856 56.929 58.000 -0.359 0.000 0.921 113 F CB 2.036 40.619 39.000 -0.695 0.000 1.209 113 F HN 0.197 nan 8.300 nan 0.000 0.462 114 L N 2.357 123.568 121.223 -0.021 0.000 2.476 114 L HA 0.202 4.542 4.340 0.000 0.000 0.255 114 L C 0.025 176.783 176.870 -0.187 0.000 1.218 114 L CA -0.453 54.352 54.840 -0.058 0.000 0.819 114 L CB 0.282 42.373 42.059 0.053 0.000 1.119 114 L HN 0.517 nan 8.230 nan 0.000 0.485 115 H N 0.712 119.864 119.070 0.137 0.000 2.700 115 H HA 0.180 4.736 4.556 0.000 0.000 0.269 115 H C 0.140 175.525 175.328 0.096 0.000 1.222 115 H CA -0.254 55.867 56.048 0.121 0.000 1.254 115 H CB 1.109 30.927 29.762 0.092 0.000 1.413 115 H HN 0.568 nan 8.280 nan 0.000 0.507 116 S N 1.655 117.445 115.700 0.150 0.000 2.501 116 S HA 0.173 4.643 4.470 0.000 0.000 0.220 116 S C 1.341 175.995 174.600 0.091 0.000 0.997 116 S CA 0.336 58.606 58.200 0.115 0.000 0.919 116 S CB 0.518 63.782 63.200 0.107 0.000 0.778 116 S HN 1.011 nan 8.310 nan 0.000 0.523 117 G N 1.408 110.261 108.800 0.087 0.000 2.728 117 G HA2 -0.190 3.770 3.960 0.000 0.000 0.294 117 G HA3 -0.190 3.770 3.960 0.000 0.000 0.294 117 G C 0.115 175.024 174.900 0.015 0.000 1.342 117 G CA -0.157 44.972 45.100 0.049 0.000 0.866 117 G HN 0.616 nan 8.290 nan 0.000 0.534 118 T N -2.204 112.345 114.554 -0.009 0.000 3.296 118 T HA 0.736 5.086 4.350 0.000 0.000 0.285 118 T C 0.934 175.617 174.700 -0.028 0.000 1.014 118 T CA 1.294 63.369 62.100 -0.041 0.000 0.920 118 T CB 0.413 69.233 68.868 -0.079 0.000 1.143 118 T HN 2.227 nan 8.240 nan 0.000 0.522 119 A N 1.782 124.599 122.820 -0.005 0.000 2.507 119 A HA 0.312 4.632 4.320 0.000 0.000 0.235 119 A C 1.391 178.975 177.584 0.000 0.000 1.070 119 A CA -0.261 51.777 52.037 0.000 0.000 0.768 119 A CB 0.280 19.287 19.000 0.012 0.000 1.011 119 A HN 0.529 nan 8.150 nan 0.000 0.502 120 K N 0.903 121.303 120.400 0.001 0.000 2.280 120 K HA -0.123 4.197 4.320 0.000 0.000 0.202 120 K C 1.772 178.384 176.600 0.019 0.000 1.047 120 K CA 1.607 57.897 56.287 0.005 0.000 0.942 120 K CB -0.107 32.396 32.500 0.005 0.000 0.739 120 K HN 0.823 nan 8.250 nan 0.000 0.457 121 S N 0.105 115.819 115.700 0.023 0.000 2.558 121 S HA 0.044 4.514 4.470 0.000 0.000 0.217 121 S C 0.792 175.418 174.600 0.043 0.000 0.975 121 S CA -0.527 57.693 58.200 0.033 0.000 0.912 121 S CB 0.017 63.235 63.200 0.030 0.000 0.776 121 S HN 0.032 nan 8.310 nan 0.000 0.526 122 V N 3.757 123.696 119.914 0.041 0.000 2.763 122 V HA 0.170 4.290 4.120 0.000 0.000 0.306 122 V C 1.718 177.855 176.094 0.071 0.000 1.059 122 V CA 1.139 63.471 62.300 0.054 0.000 1.138 122 V CB 1.142 32.994 31.823 0.048 0.000 0.940 122 V HN 0.715 nan 8.190 nan 0.000 0.489 123 T N 1.909 116.513 114.554 0.084 0.000 3.037 123 T HA 0.138 4.488 4.350 0.000 0.000 0.252 123 T C 0.418 175.193 174.700 0.124 0.000 1.073 123 T CA 0.475 62.635 62.100 0.100 0.000 1.091 123 T CB -0.044 68.881 68.868 0.094 0.000 0.935 123 T HN 0.725 nan 8.240 nan 0.000 0.488 124 C N 1.329 120.707 119.300 0.129 0.000 2.871 124 C HA 0.735 5.195 4.460 0.000 0.000 0.378 124 C C -0.971 174.111 174.990 0.153 0.000 1.052 124 C CA -0.139 58.974 59.018 0.158 0.000 1.250 124 C CB 0.775 28.619 27.740 0.174 0.000 1.689 124 C HN 0.515 nan 8.230 nan 0.000 0.506 125 T N 4.149 118.809 114.554 0.176 0.000 2.956 125 T HA 0.588 4.938 4.350 0.000 0.000 0.312 125 T C -1.963 172.863 174.700 0.211 0.000 1.151 125 T CA -0.191 62.003 62.100 0.157 0.000 1.024 125 T CB 1.338 70.252 68.868 0.077 0.000 1.140 125 T HN 0.801 nan 8.240 nan 0.000 0.473 126 Y N 3.041 123.344 120.300 0.005 0.000 2.377 126 Y HA 0.674 5.224 4.550 0.000 0.000 0.339 126 Y C -0.178 175.693 175.900 -0.047 0.000 1.011 126 Y CA -0.719 57.312 58.100 -0.114 0.000 1.093 126 Y CB 1.850 40.079 38.460 -0.385 0.000 1.201 126 Y HN 0.546 nan 8.280 nan 0.000 0.455 127 S N 7.905 123.102 115.700 -0.838 0.000 2.461 127 S HA 0.399 4.869 4.470 0.000 0.000 0.322 127 S C -2.230 171.814 174.600 -0.927 0.000 1.063 127 S CA -1.708 56.134 58.200 -0.597 0.000 1.120 127 S CB 1.071 64.168 63.200 -0.172 0.000 0.968 127 S HN 0.641 nan 8.310 nan 0.000 0.467 128 P HA 0.008 nan 4.420 nan 0.000 0.217 128 P C 1.409 178.642 177.300 -0.112 0.000 1.150 128 P CA 1.120 64.103 63.100 -0.195 0.000 0.832 128 P CB 0.096 31.836 31.700 0.066 0.000 0.787 129 A N -0.775 121.985 122.820 -0.100 0.000 1.972 129 A HA -0.133 4.187 4.320 0.000 0.000 0.219 129 A C 1.990 179.546 177.584 -0.046 0.000 1.169 129 A CA 1.498 53.506 52.037 -0.048 0.000 0.635 129 A CB -1.471 17.507 19.000 -0.038 0.000 0.810 129 A HN 0.167 nan 8.150 nan 0.000 0.446 130 L N -1.407 119.766 121.223 -0.083 0.000 2.616 130 L HA 0.163 4.503 4.340 0.000 0.000 0.229 130 L C 0.806 177.638 176.870 -0.062 0.000 1.110 130 L CA 0.243 55.055 54.840 -0.046 0.000 0.884 130 L CB -0.284 41.776 42.059 0.003 0.000 1.115 130 L HN 0.639 nan 8.230 nan 0.000 0.481 131 N N 1.861 120.488 118.700 -0.121 0.000 2.714 131 N HA -0.236 4.504 4.740 0.000 0.000 0.253 131 N C -0.120 175.392 175.510 0.005 0.000 1.024 131 N CA 0.427 53.481 53.050 0.008 0.000 0.726 131 N CB -0.299 38.265 38.487 0.128 0.000 0.908 131 N HN 0.340 nan 8.380 nan 0.000 0.542 132 K N 1.274 121.535 120.400 -0.232 0.000 2.482 132 K HA 0.425 4.745 4.320 0.000 0.000 0.251 132 K C -1.246 175.221 176.600 -0.223 0.000 0.936 132 K CA -0.797 55.377 56.287 -0.189 0.000 0.791 132 K CB 1.201 33.535 32.500 -0.276 0.000 1.213 132 K HN 0.157 nan 8.250 nan 0.000 0.428 133 L N 4.759 125.922 121.223 -0.101 0.000 2.289 133 L HA 0.538 4.878 4.340 0.000 0.000 0.285 133 L C -1.674 175.073 176.870 -0.205 0.000 1.049 133 L CA 0.038 54.871 54.840 -0.011 0.000 0.804 133 L CB 0.517 42.625 42.059 0.081 0.000 1.195 133 L HN 0.499 nan 8.230 nan 0.000 0.428 134 F N 4.771 124.711 119.950 -0.017 0.000 2.444 134 F HA 0.632 5.159 4.527 0.000 0.000 0.342 134 F C 0.236 176.048 175.800 0.020 0.000 1.121 134 F CA -0.516 57.477 58.000 -0.011 0.000 0.997 134 F CB 1.398 40.391 39.000 -0.012 0.000 1.130 134 F HN 0.720 nan 8.300 nan 0.000 0.454 135 C N 1.010 120.405 119.300 0.158 0.000 3.173 135 C HA 0.674 5.134 4.460 0.000 0.000 0.310 135 C C -0.801 174.272 174.990 0.138 0.000 1.306 135 C CA -1.079 58.026 59.018 0.146 0.000 1.426 135 C CB 1.296 29.117 27.740 0.135 0.000 1.800 135 C HN 0.848 nan 8.230 nan 0.000 0.470 136 Q N 0.581 120.463 119.800 0.136 0.000 2.256 136 Q HA 0.476 4.816 4.340 0.000 0.000 0.232 136 Q C -0.336 175.683 176.000 0.032 0.000 0.965 136 Q CA -0.692 55.188 55.803 0.127 0.000 0.908 136 Q CB 1.040 29.856 28.738 0.130 0.000 1.209 136 Q HN 0.723 nan 8.270 nan 0.000 0.489 137 L N 1.470 122.622 121.223 -0.118 0.000 2.584 137 L HA 0.091 4.431 4.340 0.000 0.000 0.272 137 L C 0.276 177.073 176.870 -0.120 0.000 1.195 137 L CA 1.477 56.125 54.840 -0.319 0.000 0.920 137 L CB -0.255 41.345 42.059 -0.765 0.000 1.173 137 L HN 0.841 nan 8.230 nan 0.000 0.489 138 A N 2.742 125.520 122.820 -0.070 0.000 2.816 138 A HA -0.208 4.112 4.320 0.000 0.000 0.270 138 A C 0.651 178.258 177.584 0.038 0.000 1.413 138 A CA 1.326 53.355 52.037 -0.013 0.000 0.866 138 A CB -2.128 16.844 19.000 -0.048 0.000 1.032 138 A HN 0.646 nan 8.150 nan 0.000 0.642 139 K N 0.365 120.810 120.400 0.075 0.000 2.095 139 K HA 0.501 4.821 4.320 0.000 0.000 0.252 139 K C 0.364 177.045 176.600 0.136 0.000 0.977 139 K CA -0.243 56.100 56.287 0.093 0.000 0.900 139 K CB 0.599 33.158 32.500 0.098 0.000 1.060 139 K HN 0.313 nan 8.250 nan 0.000 0.449 140 T N 1.242 115.870 114.554 0.123 0.000 2.902 140 T HA 0.032 4.382 4.350 0.000 0.000 0.301 140 T C -0.012 174.819 174.700 0.219 0.000 1.012 140 T CA 0.153 62.350 62.100 0.162 0.000 1.151 140 T CB -0.213 68.728 68.868 0.123 0.000 0.946 140 T HN 0.429 nan 8.240 nan 0.000 0.542 141 C N 7.298 126.763 119.300 0.274 0.000 2.437 141 C HA 0.376 4.836 4.460 0.000 0.000 0.307 141 C C -2.372 172.764 174.990 0.243 0.000 1.093 141 C CA -1.769 57.432 59.018 0.304 0.000 1.463 141 C CB 0.200 28.209 27.740 0.449 0.000 1.926 141 C HN 0.632 nan 8.230 nan 0.000 0.420 142 P HA 0.277 nan 4.420 nan 0.000 0.276 142 P C -0.650 176.600 177.300 -0.083 0.000 1.253 142 P CA 0.222 63.291 63.100 -0.053 0.000 0.766 142 P CB 0.711 32.420 31.700 0.015 0.000 0.845 143 V N 4.973 124.772 119.914 -0.191 0.000 2.483 143 V HA 0.250 4.370 4.120 0.000 0.000 0.297 143 V C 0.088 175.979 176.094 -0.339 0.000 1.027 143 V CA -0.611 61.511 62.300 -0.297 0.000 0.855 143 V CB 1.612 33.417 31.823 -0.029 0.000 0.995 143 V HN 0.448 nan 8.190 nan 0.000 0.424 144 Q N 4.337 123.880 119.800 -0.428 0.000 2.259 144 Q HA 0.677 5.017 4.340 0.000 0.000 0.246 144 Q C -1.119 174.694 176.000 -0.311 0.000 0.920 144 Q CA -0.452 55.136 55.803 -0.358 0.000 0.895 144 Q CB 2.011 30.594 28.738 -0.257 0.000 1.220 144 Q HN 0.579 nan 8.270 nan 0.000 0.439 145 L N 2.031 123.061 121.223 -0.322 0.000 2.325 145 L HA 0.493 4.833 4.340 0.000 0.000 0.281 145 L C -1.197 175.508 176.870 -0.276 0.000 1.004 145 L CA -0.627 54.132 54.840 -0.135 0.000 0.823 145 L CB 0.763 42.919 42.059 0.161 0.000 1.236 145 L HN 0.553 nan 8.230 nan 0.000 0.415 146 W N 3.669 124.894 121.300 -0.125 0.000 2.632 146 W HA 0.686 5.346 4.660 0.000 0.000 0.328 146 W C -0.502 176.007 176.519 -0.017 0.000 1.044 146 W CA -0.716 56.591 57.345 -0.064 0.000 1.225 146 W CB 2.122 31.513 29.460 -0.114 0.000 1.396 146 W HN 0.205 nan 8.180 nan 0.000 0.499 147 V N -0.929 119.152 119.914 0.278 0.000 3.049 147 V HA 0.491 4.611 4.120 0.000 0.000 0.309 147 V C -0.163 176.049 176.094 0.197 0.000 1.148 147 V CA -0.834 61.596 62.300 0.217 0.000 0.990 147 V CB 2.432 34.349 31.823 0.157 0.000 1.039 147 V HN 0.564 nan 8.190 nan 0.000 0.430 148 D N 1.641 122.134 120.400 0.156 0.000 2.249 148 D HA 0.109 4.749 4.640 0.000 0.000 0.205 148 D C 0.898 177.271 176.300 0.121 0.000 0.962 148 D CA 1.689 55.761 54.000 0.120 0.000 0.860 148 D CB 0.545 41.389 40.800 0.073 0.000 0.955 148 D HN 0.901 nan 8.370 nan 0.000 0.505 149 S N -1.071 114.723 115.700 0.157 0.000 2.546 149 S HA 0.407 4.877 4.470 0.000 0.000 0.274 149 S C -0.436 174.277 174.600 0.190 0.000 1.121 149 S CA -0.893 57.409 58.200 0.169 0.000 0.887 149 S CB 2.041 65.342 63.200 0.169 0.000 1.094 149 S HN -0.169 nan 8.310 nan 0.000 0.474 150 T N 4.789 119.418 114.554 0.124 0.000 2.817 150 T HA 0.349 4.699 4.350 0.000 0.000 0.295 150 T C -1.970 172.665 174.700 -0.108 0.000 0.958 150 T CA -0.393 61.734 62.100 0.046 0.000 1.157 150 T CB -0.074 68.842 68.868 0.081 0.000 0.898 150 T HN 0.570 nan 8.240 nan 0.000 0.536 151 P HA 0.306 nan 4.420 nan 0.000 0.274 151 P C -2.718 174.348 177.300 -0.391 0.000 1.256 151 P CA -1.748 60.782 63.100 -0.949 0.000 0.795 151 P CB -0.349 30.616 31.700 -1.225 0.000 1.038 152 P HA 0.142 nan 4.420 nan 0.000 0.269 152 P C -2.173 175.081 177.300 -0.077 0.000 1.215 152 P CA -0.919 62.112 63.100 -0.115 0.000 0.780 152 P CB -1.223 30.437 31.700 -0.067 0.000 0.898 153 P HA 0.055 nan 4.420 nan 0.000 0.268 153 P C 0.760 178.047 177.300 -0.022 0.000 1.205 153 P CA 0.689 63.781 63.100 -0.013 0.000 0.771 153 P CB 0.394 32.088 31.700 -0.010 0.000 0.858 154 G N 1.455 110.245 108.800 -0.016 0.000 2.195 154 G HA2 -0.184 3.776 3.960 0.000 0.000 0.224 154 G HA3 -0.184 3.776 3.960 0.000 0.000 0.224 154 G C 0.298 175.178 174.900 -0.033 0.000 0.990 154 G CA -0.059 45.027 45.100 -0.023 0.000 0.639 154 G HN 0.631 nan 8.290 nan 0.000 0.514 155 T N 2.315 116.842 114.554 -0.045 0.000 2.930 155 T HA 0.546 4.896 4.350 0.000 0.000 0.306 155 T C 0.647 175.332 174.700 -0.026 0.000 1.045 155 T CA 0.312 62.361 62.100 -0.086 0.000 1.134 155 T CB 0.919 69.668 68.868 -0.198 0.000 0.961 155 T HN 0.464 nan 8.240 nan 0.000 0.545 156 R N 0.927 121.393 120.500 -0.056 0.000 2.888 156 R HA 0.725 5.065 4.340 0.000 0.000 0.264 156 R C -1.493 174.779 176.300 -0.047 0.000 1.045 156 R CA -0.963 55.123 56.100 -0.025 0.000 0.962 156 R CB 1.940 32.221 30.300 -0.033 0.000 1.210 156 R HN 0.340 nan 8.270 nan 0.000 0.479 157 V N 1.731 121.643 119.914 -0.003 0.000 2.443 157 V HA 0.433 4.553 4.120 0.000 0.000 0.293 157 V C -0.271 175.851 176.094 0.047 0.000 1.021 157 V CA -0.782 61.528 62.300 0.017 0.000 0.848 157 V CB 1.559 33.447 31.823 0.107 0.000 0.998 157 V HN 0.596 nan 8.190 nan 0.000 0.424 158 R N 3.237 123.758 120.500 0.036 0.000 2.532 158 R HA 0.852 5.192 4.340 0.000 0.000 0.295 158 R C -0.566 175.772 176.300 0.064 0.000 0.968 158 R CA -0.356 55.768 56.100 0.039 0.000 0.916 158 R CB 1.830 32.132 30.300 0.004 0.000 1.124 158 R HN 0.812 nan 8.270 nan 0.000 0.463 159 A N 4.952 127.798 122.820 0.043 0.000 2.342 159 A HA 0.645 4.965 4.320 0.000 0.000 0.323 159 A C -0.997 176.547 177.584 -0.066 0.000 1.125 159 A CA -0.756 51.252 52.037 -0.048 0.000 0.785 159 A CB 1.460 20.341 19.000 -0.199 0.000 1.221 159 A HN 0.807 nan 8.150 nan 0.000 0.463 160 M N 2.298 121.841 119.600 -0.095 0.000 2.421 160 M HA 0.670 5.150 4.480 0.000 0.000 0.287 160 M C -1.333 174.891 176.300 -0.127 0.000 1.183 160 M CA -0.476 54.772 55.300 -0.087 0.000 0.916 160 M CB 2.061 34.627 32.600 -0.057 0.000 1.701 160 M HN 0.964 nan 8.290 nan 0.000 0.470 161 A N 4.585 127.325 122.820 -0.133 0.000 2.324 161 A HA 0.911 5.231 4.320 0.000 0.000 0.330 161 A C -0.997 176.462 177.584 -0.209 0.000 1.165 161 A CA -0.748 51.187 52.037 -0.171 0.000 0.813 161 A CB 0.792 19.701 19.000 -0.151 0.000 1.197 161 A HN 0.936 nan 8.150 nan 0.000 0.484 162 I N -2.106 118.328 120.570 -0.226 0.000 2.894 162 I HA 0.621 4.791 4.170 0.000 0.000 0.302 162 I C -1.427 174.541 176.117 -0.248 0.000 1.188 162 I CA -1.098 60.074 61.300 -0.213 0.000 1.014 162 I CB 1.581 39.528 38.000 -0.088 0.000 1.242 162 I HN 0.531 nan 8.210 nan 0.000 0.430 163 Y N 2.651 122.945 120.300 -0.010 0.000 2.425 163 Y HA 0.178 4.728 4.550 0.000 0.000 0.331 163 Y C 1.528 177.435 175.900 0.012 0.000 1.157 163 Y CA 0.035 58.138 58.100 0.005 0.000 1.372 163 Y CB 0.974 39.463 38.460 0.049 0.000 1.253 163 Y HN 0.655 nan 8.280 nan 0.000 0.536 164 K N 1.681 122.177 120.400 0.160 0.000 2.097 164 K HA -0.107 4.213 4.320 0.000 0.000 0.205 164 K C -0.167 176.496 176.600 0.104 0.000 1.050 164 K CA 0.867 57.207 56.287 0.088 0.000 0.938 164 K CB 0.118 32.649 32.500 0.051 0.000 0.718 164 K HN 0.737 nan 8.250 nan 0.000 0.442 165 Q N 0.932 120.823 119.800 0.152 0.000 2.297 165 Q HA -0.002 4.338 4.340 0.000 0.000 0.267 165 Q C 1.054 177.105 176.000 0.085 0.000 1.006 165 Q CA -0.057 55.816 55.803 0.117 0.000 0.896 165 Q CB 1.467 30.309 28.738 0.173 0.000 1.186 165 Q HN 0.312 nan 8.270 nan 0.000 0.392 166 S N 2.214 117.931 115.700 0.028 0.000 2.402 166 S HA -0.261 4.209 4.470 0.000 0.000 0.233 166 S C 1.562 176.136 174.600 -0.043 0.000 1.030 166 S CA 1.400 59.603 58.200 0.005 0.000 1.003 166 S CB -0.132 63.064 63.200 -0.007 0.000 0.813 166 S HN 0.776 nan 8.310 nan 0.000 0.477 167 Q N 0.572 120.291 119.800 -0.134 0.000 2.488 167 Q HA -0.074 4.266 4.340 0.000 0.000 0.211 167 Q C 0.720 176.483 176.000 -0.396 0.000 0.967 167 Q CA 1.193 56.831 55.803 -0.275 0.000 0.926 167 Q CB -0.601 27.907 28.738 -0.383 0.000 0.992 167 Q HN 0.757 nan 8.270 nan 0.000 0.506 168 H N -0.692 118.366 119.070 -0.021 0.000 2.986 168 H HA 0.324 4.880 4.556 0.000 0.000 0.267 168 H C 1.697 177.080 175.328 0.092 0.000 1.072 168 H CA -0.124 55.895 56.048 -0.049 0.000 1.202 168 H CB 0.413 30.042 29.762 -0.221 0.000 1.535 168 H HN 0.155 nan 8.280 nan 0.000 0.522 169 M N 0.782 120.489 119.600 0.178 0.000 2.144 169 M HA -0.149 4.331 4.480 0.000 0.000 0.260 169 M C 2.168 178.548 176.300 0.134 0.000 1.067 169 M CA 2.235 57.631 55.300 0.160 0.000 1.095 169 M CB -0.563 32.087 32.600 0.084 0.000 1.365 169 M HN 0.212 nan 8.290 nan 0.000 0.406 170 T N -2.610 112.005 114.554 0.101 0.000 3.118 170 T HA -0.020 4.330 4.350 0.000 0.000 0.260 170 T C 0.575 175.336 174.700 0.103 0.000 1.139 170 T CA 0.170 62.319 62.100 0.081 0.000 1.085 170 T CB -0.257 68.643 68.868 0.052 0.000 0.934 170 T HN 0.417 nan 8.240 nan 0.000 0.518 171 E N 1.447 121.745 120.200 0.164 0.000 2.289 171 E HA 0.336 4.686 4.350 0.000 0.000 0.278 171 E C -0.699 176.015 176.600 0.190 0.000 1.032 171 E CA -0.609 55.897 56.400 0.177 0.000 0.854 171 E CB 1.044 30.861 29.700 0.195 0.000 1.046 171 E HN 0.087 nan 8.360 nan 0.000 0.409 172 V N 5.046 125.007 119.914 0.079 0.000 2.529 172 V HA -0.036 4.084 4.120 0.000 0.000 0.292 172 V C 0.187 176.257 176.094 -0.040 0.000 1.028 172 V CA -0.148 62.131 62.300 -0.034 0.000 1.074 172 V CB 1.053 32.808 31.823 -0.113 0.000 0.958 172 V HN 0.479 nan 8.190 nan 0.000 0.481 173 V N 7.894 127.691 119.914 -0.195 0.000 2.470 173 V HA 0.405 4.525 4.120 0.000 0.000 0.276 173 V C 0.469 176.462 176.094 -0.167 0.000 1.040 173 V CA -0.034 62.097 62.300 -0.281 0.000 1.008 173 V CB 0.411 31.952 31.823 -0.470 0.000 0.990 173 V HN 1.066 nan 8.190 nan 0.000 0.477 174 R N 4.070 124.549 120.500 -0.034 0.000 2.817 174 R HA 0.685 5.025 4.340 0.000 0.000 0.268 174 R C -0.745 175.618 176.300 0.106 0.000 1.027 174 R CA -1.203 54.926 56.100 0.049 0.000 0.928 174 R CB 1.715 32.052 30.300 0.061 0.000 1.228 174 R HN 0.413 nan 8.270 nan 0.000 0.469 175 R N 0.376 120.960 120.500 0.139 0.000 2.594 175 R HA 0.167 4.507 4.340 0.000 0.000 0.272 175 R C 0.444 176.832 176.300 0.146 0.000 1.074 175 R CA -0.139 56.044 56.100 0.139 0.000 1.105 175 R CB 0.388 30.766 30.300 0.130 0.000 1.008 175 R HN 0.803 nan 8.270 nan 0.000 0.472 176 C N 1.347 120.754 119.300 0.179 0.000 2.705 176 C HA 0.190 4.650 4.460 0.000 0.000 0.365 176 C C -1.135 173.928 174.990 0.120 0.000 1.353 176 C CA -1.499 57.613 59.018 0.157 0.000 2.339 176 C CB 0.218 28.076 27.740 0.196 0.000 2.576 176 C HN 0.616 nan 8.230 nan 0.000 0.716 177 P HA -0.136 nan 4.420 nan 0.000 0.219 177 P C 1.303 178.644 177.300 0.068 0.000 1.146 177 P CA 2.075 65.219 63.100 0.073 0.000 0.808 177 P CB -0.256 31.482 31.700 0.063 0.000 0.779 178 H N -1.273 117.788 119.070 -0.016 0.000 2.294 178 H HA -0.043 4.513 4.556 0.000 0.000 0.306 178 H C 1.847 177.122 175.328 -0.089 0.000 1.065 178 H CA 1.798 57.791 56.048 -0.091 0.000 1.343 178 H CB -0.849 28.794 29.762 -0.199 0.000 1.396 178 H HN 0.168 nan 8.280 nan 0.000 0.506 179 H N -0.199 118.698 119.070 -0.288 0.000 2.457 179 H HA -0.053 4.503 4.556 0.000 0.000 0.294 179 H C 1.973 177.201 175.328 -0.167 0.000 1.064 179 H CA 1.186 57.051 56.048 -0.305 0.000 1.330 179 H CB 0.140 29.854 29.762 -0.080 0.000 1.395 179 H HN 0.742 nan 8.280 nan 0.000 0.541 180 E N 1.259 121.474 120.200 0.025 0.000 2.409 180 E HA -0.131 4.219 4.350 0.000 0.000 0.198 180 E C 1.283 177.871 176.600 -0.020 0.000 1.024 180 E CA 0.730 57.144 56.400 0.022 0.000 0.861 180 E CB 0.114 29.845 29.700 0.052 0.000 0.788 180 E HN 0.421 nan 8.360 nan 0.000 0.521 181 R N 0.345 120.807 120.500 -0.063 0.000 2.509 181 R HA 0.171 4.511 4.340 0.000 0.000 0.300 181 R C 1.190 177.440 176.300 -0.082 0.000 0.985 181 R CA 0.375 56.441 56.100 -0.057 0.000 1.092 181 R CB 0.468 30.748 30.300 -0.032 0.000 1.237 181 R HN 0.373 nan 8.270 nan 0.000 0.546 182 C N -0.777 118.448 119.300 -0.125 0.000 2.578 182 C HA 0.260 4.720 4.460 0.000 0.000 0.285 182 C C 0.794 175.764 174.990 -0.034 0.000 1.297 182 C CA -0.667 58.293 59.018 -0.096 0.000 1.690 182 C CB -0.967 26.684 27.740 -0.148 0.000 1.773 182 C HN 0.362 nan 8.230 nan 0.000 0.594 183 S N 2.002 117.681 115.700 -0.034 0.000 3.581 183 S HA -0.180 4.290 4.470 0.000 0.000 0.354 183 S C 0.158 174.743 174.600 -0.024 0.000 1.059 183 S CA 1.332 59.516 58.200 -0.027 0.000 1.060 183 S CB -1.622 61.568 63.200 -0.017 0.000 0.908 183 S HN 1.019 nan 8.310 nan 0.000 0.475 184 D N -0.181 120.202 120.400 -0.027 0.000 2.427 184 D HA 0.298 4.938 4.640 0.000 0.000 0.224 184 D C 0.358 176.631 176.300 -0.046 0.000 1.157 184 D CA -0.011 53.974 54.000 -0.024 0.000 0.828 184 D CB 0.120 40.915 40.800 -0.009 0.000 0.974 184 D HN 0.316 nan 8.370 nan 0.000 0.498 185 S N 0.692 116.354 115.700 -0.064 0.000 2.579 185 S HA 0.054 4.524 4.470 0.000 0.000 0.275 185 S C 0.792 175.343 174.600 -0.082 0.000 1.345 185 S CA -0.274 57.868 58.200 -0.097 0.000 1.031 185 S CB 0.702 63.829 63.200 -0.120 0.000 0.892 185 S HN 0.314 nan 8.310 nan 0.000 0.529 186 D N 1.678 122.019 120.400 -0.097 0.000 2.325 186 D HA 0.195 4.835 4.640 0.000 0.000 0.225 186 D C 1.215 177.473 176.300 -0.070 0.000 1.096 186 D CA 0.572 54.531 54.000 -0.068 0.000 0.844 186 D CB -0.650 40.119 40.800 -0.052 0.000 0.925 186 D HN 0.885 nan 8.370 nan 0.000 0.513 187 G N -0.041 108.704 108.800 -0.092 0.000 2.176 187 G HA2 -0.312 3.648 3.960 0.000 0.000 0.253 187 G HA3 -0.312 3.648 3.960 0.000 0.000 0.253 187 G C 0.503 175.345 174.900 -0.097 0.000 0.979 187 G CA 0.532 45.583 45.100 -0.081 0.000 0.641 187 G HN 0.443 nan 8.290 nan 0.000 0.530 188 L N -0.002 121.138 121.223 -0.137 0.000 2.713 188 L HA 0.847 5.187 4.340 0.000 0.000 0.223 188 L C 1.656 178.271 176.870 -0.425 0.000 1.040 188 L CA 1.500 56.255 54.840 -0.140 0.000 0.894 188 L CB -0.214 41.845 42.059 0.001 0.000 1.361 188 L HN 0.799 nan 8.230 nan 0.000 0.490 189 A N 1.674 124.085 122.820 -0.682 0.000 2.409 189 A HA 0.579 4.899 4.320 0.000 0.000 0.262 189 A C -2.377 174.767 177.584 -0.735 0.000 1.113 189 A CA -0.984 50.267 52.037 -1.310 0.000 0.790 189 A CB -0.652 17.752 19.000 -0.993 0.000 1.046 189 A HN 0.186 nan 8.150 nan 0.000 0.496 190 P HA 0.128 nan 4.420 nan 0.000 0.271 190 P C -1.780 175.343 177.300 -0.295 0.000 1.216 190 P CA -1.177 61.652 63.100 -0.452 0.000 0.776 190 P CB 0.419 31.811 31.700 -0.514 0.000 0.881 191 P HA -0.185 nan 4.420 nan 0.000 0.223 191 P C 0.754 178.048 177.300 -0.011 0.000 1.144 191 P CA 1.539 64.589 63.100 -0.083 0.000 0.783 191 P CB 0.175 31.839 31.700 -0.060 0.000 0.771 192 Q N -1.469 118.346 119.800 0.024 0.000 2.331 192 Q HA -0.005 4.335 4.340 0.000 0.000 0.203 192 Q C 0.963 177.082 176.000 0.199 0.000 0.944 192 Q CA 0.427 56.305 55.803 0.125 0.000 0.892 192 Q CB -0.613 28.226 28.738 0.169 0.000 0.983 192 Q HN 0.560 nan 8.270 nan 0.000 0.482 193 H N 0.437 119.457 119.070 -0.083 0.000 2.848 193 H HA -0.026 4.530 4.556 0.000 0.000 0.317 193 H C 0.801 176.162 175.328 0.055 0.000 1.046 193 H CA -0.510 55.547 56.048 0.015 0.000 1.470 193 H CB 1.196 30.944 29.762 -0.024 0.000 1.483 193 H HN 0.117 nan 8.280 nan 0.000 0.548 194 L N 5.157 126.474 121.223 0.157 0.000 2.027 194 L HA -0.002 4.338 4.340 0.000 0.000 0.206 194 L C 0.579 177.464 176.870 0.024 0.000 1.074 194 L CA 1.646 56.535 54.840 0.083 0.000 0.745 194 L CB 0.107 42.206 42.059 0.066 0.000 0.898 194 L HN 0.490 nan 8.230 nan 0.000 0.433 195 I N 0.940 121.515 120.570 0.009 0.000 2.331 195 I HA 0.271 4.441 4.170 0.000 0.000 0.292 195 I C -0.018 176.183 176.117 0.140 0.000 0.998 195 I CA -0.314 60.922 61.300 -0.107 0.000 1.267 195 I CB 0.849 38.721 38.000 -0.213 0.000 1.386 195 I HN 0.132 nan 8.210 nan 0.000 0.476 196 R N 4.441 125.015 120.500 0.123 0.000 2.854 196 R HA 0.757 5.097 4.340 0.000 0.000 0.271 196 R C -1.266 175.175 176.300 0.234 0.000 0.996 196 R CA -1.010 55.264 56.100 0.290 0.000 0.961 196 R CB 2.698 33.101 30.300 0.171 0.000 1.182 196 R HN 0.295 nan 8.270 nan 0.000 0.479 197 V N 1.716 121.756 119.914 0.209 0.000 2.435 197 V HA 0.212 4.332 4.120 0.000 0.000 0.290 197 V C -0.036 176.085 176.094 0.045 0.000 1.030 197 V CA -0.607 61.713 62.300 0.032 0.000 0.881 197 V CB 1.638 33.408 31.823 -0.088 0.000 0.983 197 V HN 0.663 nan 8.190 nan 0.000 0.445 198 E N 2.572 122.779 120.200 0.012 0.000 2.313 198 E HA 0.440 4.790 4.350 0.000 0.000 0.272 198 E C 0.947 177.543 176.600 -0.008 0.000 1.038 198 E CA 0.272 56.682 56.400 0.016 0.000 0.863 198 E CB 1.275 30.987 29.700 0.020 0.000 1.060 198 E HN 1.037 nan 8.360 nan 0.000 0.402 199 G N 3.338 112.128 108.800 -0.017 0.000 2.395 199 G HA2 -0.281 3.679 3.960 0.000 0.000 0.300 199 G HA3 -0.281 3.679 3.960 0.000 0.000 0.300 199 G C -0.130 174.752 174.900 -0.030 0.000 0.998 199 G CA 0.582 45.664 45.100 -0.030 0.000 1.046 199 G HN 0.434 nan 8.290 nan 0.000 0.513 200 N N -0.430 118.255 118.700 -0.024 0.000 2.581 200 N HA 0.271 5.011 4.740 0.000 0.000 0.279 200 N C 1.245 176.742 175.510 -0.020 0.000 1.124 200 N CA -0.705 52.323 53.050 -0.037 0.000 0.833 200 N CB 0.909 39.359 38.487 -0.062 0.000 1.338 200 N HN 0.051 nan 8.380 nan 0.000 0.533 201 L N 2.030 123.241 121.223 -0.020 0.000 2.549 201 L HA 0.052 4.392 4.340 0.000 0.000 0.229 201 L C 1.701 178.565 176.870 -0.012 0.000 1.158 201 L CA 0.776 55.610 54.840 -0.010 0.000 0.842 201 L CB 0.047 42.097 42.059 -0.015 0.000 0.952 201 L HN 0.290 nan 8.230 nan 0.000 0.452 202 R N 0.036 120.519 120.500 -0.027 0.000 2.359 202 R HA 0.262 4.602 4.340 0.000 0.000 0.231 202 R C 0.687 176.960 176.300 -0.045 0.000 0.913 202 R CA -0.171 55.909 56.100 -0.033 0.000 1.075 202 R CB 0.289 30.563 30.300 -0.044 0.000 1.087 202 R HN 0.141 nan 8.270 nan 0.000 0.515 203 A N 1.940 124.732 122.820 -0.046 0.000 2.477 203 A HA 0.091 4.411 4.320 0.000 0.000 0.246 203 A C -0.224 177.297 177.584 -0.106 0.000 1.078 203 A CA 0.202 52.174 52.037 -0.108 0.000 0.770 203 A CB 0.261 19.198 19.000 -0.105 0.000 1.011 203 A HN 0.212 nan 8.150 nan 0.000 0.494 204 E N 0.679 120.760 120.200 -0.198 0.000 2.222 204 E HA 0.442 4.792 4.350 0.000 0.000 0.267 204 E C -1.844 174.593 176.600 -0.271 0.000 0.884 204 E CA -0.333 55.996 56.400 -0.119 0.000 0.764 204 E CB 1.784 31.450 29.700 -0.057 0.000 1.169 204 E HN 0.640 nan 8.360 nan 0.000 0.413 205 Y N 1.698 121.979 120.300 -0.031 0.000 2.328 205 Y HA 0.328 4.878 4.550 0.000 0.000 0.337 205 Y C -0.335 175.584 175.900 0.032 0.000 0.966 205 Y CA -0.858 57.226 58.100 -0.027 0.000 1.136 205 Y CB 1.104 39.407 38.460 -0.261 0.000 1.170 205 Y HN 0.372 nan 8.280 nan 0.000 0.470 206 L N 3.520 124.888 121.223 0.242 0.000 2.325 206 L HA 0.585 4.925 4.340 0.000 0.000 0.278 206 L C -1.232 175.802 176.870 0.273 0.000 1.023 206 L CA -0.412 54.543 54.840 0.191 0.000 0.811 206 L CB 1.544 43.663 42.059 0.099 0.000 1.249 206 L HN 0.535 nan 8.230 nan 0.000 0.431 207 D N 3.181 123.705 120.400 0.205 0.000 2.461 207 D HA 0.188 4.828 4.640 0.000 0.000 0.240 207 D C -1.033 175.337 176.300 0.115 0.000 1.094 207 D CA -0.187 53.958 54.000 0.241 0.000 0.868 207 D CB 0.763 41.708 40.800 0.242 0.000 1.062 207 D HN 0.475 nan 8.370 nan 0.000 0.530 208 D N 2.008 122.449 120.400 0.070 0.000 2.451 208 D HA -0.069 4.571 4.640 0.000 0.000 0.254 208 D C 1.459 177.641 176.300 -0.198 0.000 1.204 208 D CA 0.131 54.103 54.000 -0.047 0.000 0.896 208 D CB 0.803 41.571 40.800 -0.054 0.000 1.136 208 D HN 0.505 nan 8.370 nan 0.000 0.499 209 R N 3.212 123.595 120.500 -0.196 0.000 2.193 209 R HA -0.127 4.213 4.340 0.000 0.000 0.229 209 R C 0.797 176.772 176.300 -0.542 0.000 1.110 209 R CA 1.002 56.918 56.100 -0.305 0.000 0.988 209 R CB -0.179 30.032 30.300 -0.148 0.000 0.871 209 R HN 0.434 nan 8.270 nan 0.000 0.458 210 N N 0.425 118.873 118.700 -0.420 0.000 2.414 210 N HA -0.075 4.666 4.740 0.000 0.000 0.189 210 N C 1.473 176.726 175.510 -0.428 0.000 1.039 210 N CA 1.320 54.147 53.050 -0.372 0.000 0.889 210 N CB 0.147 38.532 38.487 -0.170 0.000 1.085 210 N HN 0.317 nan 8.380 nan 0.000 0.442 211 T N -2.127 112.271 114.554 -0.260 0.000 3.067 211 T HA 0.082 4.432 4.350 0.000 0.000 0.257 211 T C 0.487 175.235 174.700 0.080 0.000 1.105 211 T CA 0.194 62.258 62.100 -0.060 0.000 1.104 211 T CB -0.305 68.553 68.868 -0.016 0.000 0.925 211 T HN 0.260 nan 8.240 nan 0.000 0.498 212 F N 0.274 120.233 119.950 0.014 0.000 2.794 212 F HA -0.182 4.345 4.527 0.000 0.000 0.335 212 F C 0.750 176.530 175.800 -0.033 0.000 0.653 212 F CA 0.103 58.114 58.000 0.019 0.000 1.266 212 F CB -2.030 36.973 39.000 0.006 0.000 1.666 212 F HN 0.224 nan 8.300 nan 0.000 0.314 213 R N 0.053 120.591 120.500 0.063 0.000 2.582 213 R HA 0.455 4.795 4.340 0.000 0.000 0.271 213 R C 0.102 176.420 176.300 0.030 0.000 1.078 213 R CA -0.293 55.778 56.100 -0.047 0.000 1.127 213 R CB 0.471 30.748 30.300 -0.039 0.000 1.038 213 R HN 0.362 nan 8.270 nan 0.000 0.500 214 H N -0.426 118.565 119.070 -0.131 0.000 2.479 214 H HA 0.381 4.937 4.556 0.000 0.000 0.335 214 H C -0.213 175.016 175.328 -0.164 0.000 1.142 214 H CA -0.731 55.142 56.048 -0.291 0.000 1.234 214 H CB 1.774 31.065 29.762 -0.785 0.000 1.503 214 H HN 0.660 nan 8.280 nan 0.000 0.510 215 S N 1.178 116.936 115.700 0.096 0.000 2.565 215 S HA 0.436 4.906 4.470 0.000 0.000 0.269 215 S C -1.554 173.110 174.600 0.107 0.000 1.153 215 S CA -0.931 57.315 58.200 0.075 0.000 0.835 215 S CB 1.772 64.992 63.200 0.032 0.000 1.122 215 S HN 0.436 nan 8.310 nan 0.000 0.462 216 V N 1.330 121.244 119.914 -0.001 0.000 2.588 216 V HA 0.886 5.006 4.120 0.000 0.000 0.304 216 V C -1.027 174.993 176.094 -0.123 0.000 1.042 216 V CA -0.443 61.727 62.300 -0.216 0.000 0.877 216 V CB 1.404 33.005 31.823 -0.371 0.000 0.996 216 V HN 1.210 nan 8.190 nan 0.000 0.425 217 V N 7.485 127.298 119.914 -0.169 0.000 2.735 217 V HA 0.903 5.023 4.120 0.000 0.000 0.310 217 V C -0.822 175.211 176.094 -0.102 0.000 1.061 217 V CA 0.191 62.441 62.300 -0.083 0.000 0.913 217 V CB 2.266 34.057 31.823 -0.054 0.000 1.005 217 V HN 1.292 nan 8.190 nan 0.000 0.428 218 V N 3.440 123.318 119.914 -0.061 0.000 3.078 218 V HA 0.803 4.923 4.120 0.000 0.000 0.311 218 V C -2.956 173.113 176.094 -0.041 0.000 1.138 218 V CA -2.733 59.526 62.300 -0.069 0.000 1.007 218 V CB 1.853 33.622 31.823 -0.089 0.000 1.045 218 V HN 0.736 nan 8.190 nan 0.000 0.432 219 P HA 0.223 nan 4.420 nan 0.000 0.271 219 P C -1.336 175.949 177.300 -0.025 0.000 1.216 219 P CA 0.150 63.232 63.100 -0.030 0.000 0.776 219 P CB 0.079 31.749 31.700 -0.049 0.000 0.881 220 Y N 2.687 122.930 120.300 -0.094 0.000 2.377 220 Y HA 0.176 4.726 4.550 0.000 0.000 0.330 220 Y C 0.036 175.879 175.900 -0.094 0.000 1.108 220 Y CA 0.109 58.150 58.100 -0.099 0.000 1.308 220 Y CB 0.530 38.916 38.460 -0.122 0.000 1.216 220 Y HN 0.376 nan 8.280 nan 0.000 0.518 221 E N 8.371 128.011 120.200 -0.933 0.000 2.176 221 E HA 0.330 4.680 4.350 0.000 0.000 0.267 221 E C -2.636 173.378 176.600 -0.977 0.000 0.893 221 E CA -2.346 53.635 56.400 -0.699 0.000 0.761 221 E CB 1.396 30.861 29.700 -0.392 0.000 1.133 221 E HN 0.509 nan 8.360 nan 0.000 0.409 222 P HA 0.065 nan 4.420 nan 0.000 0.270 222 P C -2.475 174.678 177.300 -0.245 0.000 1.223 222 P CA -1.038 61.887 63.100 -0.291 0.000 0.785 222 P CB -0.107 31.555 31.700 -0.064 0.000 0.923 223 P HA -0.010 nan 4.420 nan 0.000 0.267 223 P C -0.100 177.128 177.300 -0.120 0.000 1.200 223 P CA 0.236 63.238 63.100 -0.163 0.000 0.772 223 P CB 0.263 31.878 31.700 -0.141 0.000 0.855 224 E N 1.300 121.430 120.200 -0.117 0.000 2.314 224 E HA 0.242 4.592 4.350 0.000 0.000 0.262 224 E C -0.644 175.920 176.600 -0.060 0.000 1.093 224 E CA -0.968 55.382 56.400 -0.084 0.000 0.908 224 E CB 0.418 30.069 29.700 -0.083 0.000 1.091 224 E HN 0.030 nan 8.360 nan 0.000 0.425 225 V N 1.716 121.604 119.914 -0.044 0.000 2.584 225 V HA 0.135 4.255 4.120 0.000 0.000 0.303 225 V C 1.444 177.523 176.094 -0.026 0.000 1.035 225 V CA 1.819 64.102 62.300 -0.029 0.000 1.172 225 V CB -0.283 31.526 31.823 -0.022 0.000 0.896 225 V HN 1.057 nan 8.190 nan 0.000 0.486 226 G N 3.816 112.606 108.800 -0.017 0.000 2.213 226 G HA2 -0.214 3.746 3.960 0.000 0.000 0.236 226 G HA3 -0.214 3.746 3.960 0.000 0.000 0.236 226 G C 0.252 175.144 174.900 -0.013 0.000 0.991 226 G CA 0.131 45.226 45.100 -0.010 0.000 0.629 226 G HN 0.796 nan 8.290 nan 0.000 0.517 227 S N 0.063 115.742 115.700 -0.034 0.000 2.568 227 S HA 0.629 5.099 4.470 0.000 0.000 0.302 227 S C -0.048 174.512 174.600 -0.067 0.000 1.082 227 S CA -0.560 57.604 58.200 -0.060 0.000 1.009 227 S CB 1.833 64.971 63.200 -0.104 0.000 1.069 227 S HN 0.171 nan 8.310 nan 0.000 0.500 228 D N 0.597 120.944 120.400 -0.089 0.000 2.398 228 D HA 0.207 4.847 4.640 0.000 0.000 0.210 228 D C 0.408 176.468 176.300 -0.401 0.000 1.094 228 D CA 0.321 54.282 54.000 -0.066 0.000 0.839 228 D CB 0.323 41.240 40.800 0.195 0.000 0.963 228 D HN 0.608 nan 8.370 nan 0.000 0.506 229 C N -1.598 117.342 119.300 -0.601 0.000 3.323 229 C HA 0.767 5.227 4.460 0.000 0.000 0.324 229 C C -0.316 174.366 174.990 -0.514 0.000 1.428 229 C CA -0.648 57.845 59.018 -0.875 0.000 1.368 229 C CB 1.530 28.116 27.740 -1.924 0.000 1.731 229 C HN -0.035 nan 8.230 nan 0.000 0.455 230 T N 1.788 116.069 114.554 -0.455 0.000 2.823 230 T HA 0.699 5.049 4.350 0.000 0.000 0.279 230 T C -0.317 174.186 174.700 -0.327 0.000 0.998 230 T CA -0.014 61.887 62.100 -0.332 0.000 0.994 230 T CB 1.543 70.223 68.868 -0.313 0.000 0.960 230 T HN 0.887 nan 8.240 nan 0.000 0.448 231 T N 3.291 117.666 114.554 -0.297 0.000 2.807 231 T HA 0.608 4.958 4.350 0.000 0.000 0.279 231 T C -0.216 174.244 174.700 -0.400 0.000 0.993 231 T CA -0.525 61.365 62.100 -0.351 0.000 0.970 231 T CB 0.707 69.361 68.868 -0.357 0.000 0.950 231 T HN 0.407 nan 8.240 nan 0.000 0.441 232 I N 2.605 122.904 120.570 -0.451 0.000 2.441 232 I HA 0.349 4.519 4.170 0.000 0.000 0.295 232 I C -0.455 175.257 176.117 -0.674 0.000 0.994 232 I CA -0.922 60.065 61.300 -0.521 0.000 1.144 232 I CB 1.487 39.139 38.000 -0.581 0.000 1.314 232 I HN 0.655 nan 8.210 nan 0.000 0.445 233 H N 5.241 124.107 119.070 -0.340 0.000 2.597 233 H HA 0.410 4.966 4.556 0.000 0.000 0.303 233 H C -1.200 173.994 175.328 -0.223 0.000 1.057 233 H CA -0.175 55.759 56.048 -0.189 0.000 1.261 233 H CB 0.616 30.320 29.762 -0.098 0.000 1.397 233 H HN 0.315 nan 8.280 nan 0.000 0.461 234 Y N 1.354 121.712 120.300 0.097 0.000 2.453 234 Y HA 0.338 4.888 4.550 0.000 0.000 0.326 234 Y C 0.342 176.265 175.900 0.039 0.000 1.186 234 Y CA -0.719 57.401 58.100 0.033 0.000 1.200 234 Y CB 1.293 39.759 38.460 0.010 0.000 1.247 234 Y HN 0.608 nan 8.280 nan 0.000 0.482 235 N N 0.190 118.956 118.700 0.110 0.000 2.249 235 N HA 0.353 5.093 4.740 0.000 0.000 0.296 235 N C -2.090 173.341 175.510 -0.133 0.000 1.051 235 N CA -0.799 52.289 53.050 0.065 0.000 0.815 235 N CB 1.668 40.188 38.487 0.055 0.000 1.487 235 N HN 0.410 nan 8.380 nan 0.000 0.475 236 Y N 1.738 122.077 120.300 0.065 0.000 2.331 236 Y HA 0.281 4.831 4.550 0.000 0.000 0.338 236 Y C 0.707 176.565 175.900 -0.070 0.000 0.976 236 Y CA -0.768 57.339 58.100 0.012 0.000 1.137 236 Y CB 1.238 39.702 38.460 0.006 0.000 1.172 236 Y HN 0.445 nan 8.280 nan 0.000 0.478 237 M N 1.977 121.579 119.600 0.003 0.000 2.505 237 M HA 0.184 4.664 4.480 0.000 0.000 0.230 237 M C -0.551 175.585 176.300 -0.274 0.000 1.153 237 M CA 0.259 55.486 55.300 -0.121 0.000 0.997 237 M CB -0.899 31.653 32.600 -0.079 0.000 1.606 237 M HN 0.513 nan 8.290 nan 0.000 0.481 238 C N -0.917 118.268 119.300 -0.192 0.000 3.086 238 C HA 0.551 5.011 4.460 0.000 0.000 0.311 238 C C -0.448 174.485 174.990 -0.096 0.000 1.260 238 C CA -1.047 57.864 59.018 -0.179 0.000 1.426 238 C CB 1.700 29.476 27.740 0.059 0.000 1.826 238 C HN 0.383 nan 8.230 nan 0.000 0.474 239 Y N 0.938 121.284 120.300 0.076 0.000 2.300 239 Y HA 0.175 4.725 4.550 0.000 0.000 0.328 239 Y C 1.755 177.701 175.900 0.078 0.000 1.270 239 Y CA 0.447 58.596 58.100 0.082 0.000 1.352 239 Y CB 0.844 39.368 38.460 0.107 0.000 1.286 239 Y HN 0.734 nan 8.280 nan 0.000 0.536 240 S N 0.035 115.875 115.700 0.234 0.000 2.419 240 S HA -0.172 4.298 4.470 0.000 0.000 0.233 240 S C 1.832 176.515 174.600 0.138 0.000 1.016 240 S CA 1.479 59.762 58.200 0.138 0.000 0.974 240 S CB -0.382 62.866 63.200 0.080 0.000 0.786 240 S HN 0.764 nan 8.310 nan 0.000 0.492 241 S N -0.220 115.574 115.700 0.156 0.000 2.603 241 S HA 0.091 4.561 4.470 0.000 0.000 0.220 241 S C 0.660 175.331 174.600 0.119 0.000 0.967 241 S CA -0.348 57.912 58.200 0.100 0.000 0.920 241 S CB -0.852 62.372 63.200 0.041 0.000 0.773 241 S HN 0.384 nan 8.310 nan 0.000 0.529 242 C N 4.807 124.225 119.300 0.197 0.000 2.519 242 C HA 0.186 4.646 4.460 0.000 0.000 0.402 242 C C 0.907 175.974 174.990 0.128 0.000 1.475 242 C CA -0.379 58.762 59.018 0.205 0.000 1.504 242 C CB -1.498 26.422 27.740 0.299 0.000 2.454 242 C HN 0.541 nan 8.230 nan 0.000 0.615 243 M N 3.322 122.976 119.600 0.090 0.000 2.239 243 M HA 0.228 4.708 4.480 0.000 0.000 0.348 243 M C 1.438 177.776 176.300 0.063 0.000 1.239 243 M CA 0.918 56.250 55.300 0.054 0.000 1.114 243 M CB -0.611 32.007 32.600 0.030 0.000 1.641 243 M HN 1.066 nan 8.290 nan 0.000 0.453 244 G N 2.067 110.892 108.800 0.042 0.000 2.205 244 G HA2 -0.213 3.747 3.960 0.000 0.000 0.261 244 G HA3 -0.213 3.747 3.960 0.000 0.000 0.261 244 G C 0.474 175.413 174.900 0.065 0.000 0.980 244 G CA 0.496 45.622 45.100 0.044 0.000 0.632 244 G HN 1.050 nan 8.290 nan 0.000 0.533 245 G N -1.102 107.751 108.800 0.088 0.000 3.387 245 G HA2 0.549 4.509 3.960 0.000 0.000 0.194 245 G HA3 0.549 4.509 3.960 0.000 0.000 0.194 245 G C 1.322 176.308 174.900 0.143 0.000 1.417 245 G CA 0.388 45.563 45.100 0.126 0.000 0.777 245 G HN 0.217 nan 8.290 nan 0.000 0.721 246 M N -0.166 119.547 119.600 0.188 0.000 2.267 246 M HA -0.027 4.453 4.480 0.000 0.000 0.263 246 M C 0.981 177.335 176.300 0.090 0.000 1.063 246 M CA 1.254 56.704 55.300 0.249 0.000 1.090 246 M CB -0.456 32.274 32.600 0.216 0.000 1.392 246 M HN 0.529 nan 8.290 nan 0.000 0.422 247 N N 0.976 119.712 118.700 0.060 0.000 2.725 247 N HA -0.212 4.528 4.740 0.000 0.000 0.251 247 N C -0.485 175.013 175.510 -0.020 0.000 1.031 247 N CA 0.697 53.747 53.050 0.001 0.000 0.720 247 N CB -0.445 38.004 38.487 -0.063 0.000 0.930 247 N HN 0.426 nan 8.380 nan 0.000 0.543 248 R N -3.290 117.223 120.500 0.022 0.000 3.954 248 R HA -0.248 4.092 4.340 0.000 0.000 0.422 248 R C -0.548 175.755 176.300 0.004 0.000 1.091 248 R CA 1.415 57.525 56.100 0.017 0.000 1.168 248 R CB -1.303 28.999 30.300 0.003 0.000 1.752 248 R HN 0.452 nan 8.270 nan 0.000 0.547 249 R N 1.973 122.468 120.500 -0.008 0.000 2.308 249 R HA 0.261 4.601 4.340 0.000 0.000 0.305 249 R C -1.992 174.373 176.300 0.109 0.000 1.053 249 R CA -1.602 54.493 56.100 -0.008 0.000 0.957 249 R CB 0.667 30.833 30.300 -0.224 0.000 1.022 249 R HN -0.042 nan 8.270 nan 0.000 0.461 250 P HA 0.108 nan 4.420 nan 0.000 0.275 250 P C -0.533 176.818 177.300 0.085 0.000 1.228 250 P CA -0.041 63.089 63.100 0.049 0.000 0.786 250 P CB 0.784 32.492 31.700 0.014 0.000 0.927 251 I N -1.180 119.375 120.570 -0.025 0.000 3.108 251 I HA 0.643 4.813 4.170 0.000 0.000 0.312 251 I C -1.251 174.780 176.117 -0.143 0.000 1.095 251 I CA -1.504 59.735 61.300 -0.102 0.000 1.000 251 I CB 1.772 39.652 38.000 -0.199 0.000 1.229 251 I HN -0.019 nan 8.210 nan 0.000 0.454 252 L N 1.660 122.781 121.223 -0.170 0.000 2.354 252 L HA 0.611 4.951 4.340 0.000 0.000 0.269 252 L C -0.208 176.482 176.870 -0.301 0.000 1.005 252 L CA -0.226 54.485 54.840 -0.215 0.000 0.819 252 L CB 1.971 43.950 42.059 -0.134 0.000 1.311 252 L HN 0.712 nan 8.230 nan 0.000 0.423 253 T N 3.763 117.997 114.554 -0.534 0.000 2.771 253 T HA 0.670 5.020 4.350 0.000 0.000 0.281 253 T C -0.054 174.368 174.700 -0.464 0.000 0.982 253 T CA -0.163 61.601 62.100 -0.560 0.000 0.978 253 T CB 0.704 69.035 68.868 -0.895 0.000 0.930 253 T HN 0.253 nan 8.240 nan 0.000 0.447 254 I N 4.404 124.840 120.570 -0.223 0.000 2.354 254 I HA 0.411 4.581 4.170 0.000 0.000 0.292 254 I C -0.498 175.617 176.117 -0.003 0.000 0.989 254 I CA -0.887 60.367 61.300 -0.075 0.000 1.188 254 I CB 1.284 39.262 38.000 -0.036 0.000 1.342 254 I HN 0.331 nan 8.210 nan 0.000 0.457 255 I N 5.619 126.262 120.570 0.122 0.000 2.362 255 I HA 0.321 4.491 4.170 0.000 0.000 0.289 255 I C 0.237 176.497 176.117 0.238 0.000 0.994 255 I CA -0.343 61.081 61.300 0.207 0.000 1.158 255 I CB 1.524 39.740 38.000 0.361 0.000 1.315 255 I HN 0.542 nan 8.210 nan 0.000 0.451 256 T N 4.100 118.723 114.554 0.116 0.000 2.829 256 T HA 0.634 4.984 4.350 0.000 0.000 0.280 256 T C -0.618 173.979 174.700 -0.172 0.000 0.999 256 T CA -0.769 61.341 62.100 0.017 0.000 0.983 256 T CB 2.243 71.120 68.868 0.015 0.000 0.968 256 T HN 0.282 nan 8.240 nan 0.000 0.446 257 L N 2.508 123.460 121.223 -0.452 0.000 2.264 257 L HA 0.563 4.903 4.340 0.000 0.000 0.289 257 L C -0.309 176.388 176.870 -0.289 0.000 1.044 257 L CA 0.098 54.572 54.840 -0.610 0.000 0.807 257 L CB 0.449 41.807 42.059 -1.169 0.000 1.192 257 L HN 0.816 nan 8.230 nan 0.000 0.425 258 E N 2.144 122.225 120.200 -0.198 0.000 2.336 258 E HA 0.379 4.729 4.350 0.000 0.000 0.267 258 E C -1.269 175.270 176.600 -0.102 0.000 0.906 258 E CA -0.932 55.404 56.400 -0.108 0.000 0.781 258 E CB 1.551 31.212 29.700 -0.066 0.000 1.261 258 E HN 0.682 nan 8.360 nan 0.000 0.436 259 D N -0.250 120.113 120.400 -0.061 0.000 2.447 259 D HA -0.017 4.623 4.640 0.000 0.000 0.265 259 D C 0.988 177.263 176.300 -0.042 0.000 1.250 259 D CA -0.398 53.570 54.000 -0.053 0.000 1.046 259 D CB 0.312 41.100 40.800 -0.021 0.000 1.095 259 D HN 0.341 nan 8.370 nan 0.000 0.555 260 S N -1.281 114.400 115.700 -0.033 0.000 2.469 260 S HA -0.132 4.338 4.470 0.000 0.000 0.238 260 S C 1.513 176.101 174.600 -0.020 0.000 0.998 260 S CA 0.798 58.983 58.200 -0.026 0.000 0.957 260 S CB -0.561 62.626 63.200 -0.021 0.000 0.764 260 S HN 0.367 nan 8.310 nan 0.000 0.514 261 S N 0.260 115.950 115.700 -0.017 0.000 2.548 261 S HA 0.473 4.943 4.470 0.000 0.000 0.215 261 S C 1.395 175.986 174.600 -0.015 0.000 0.976 261 S CA 0.312 58.504 58.200 -0.013 0.000 0.908 261 S CB 0.223 63.418 63.200 -0.009 0.000 0.781 261 S HN 1.039 nan 8.310 nan 0.000 0.519 262 G N 2.156 110.945 108.800 -0.019 0.000 2.157 262 G HA2 -0.203 3.757 3.960 0.000 0.000 0.239 262 G HA3 -0.203 3.757 3.960 0.000 0.000 0.239 262 G C -0.235 174.655 174.900 -0.016 0.000 0.982 262 G CA -0.530 44.558 45.100 -0.020 0.000 0.650 262 G HN 0.428 nan 8.290 nan 0.000 0.527 263 N N 0.106 118.800 118.700 -0.011 0.000 2.525 263 N HA 0.379 5.120 4.740 0.000 0.000 0.271 263 N C 0.296 175.811 175.510 0.007 0.000 1.194 263 N CA -0.378 52.672 53.050 -0.000 0.000 0.964 263 N CB 1.472 39.964 38.487 0.008 0.000 1.126 263 N HN 0.321 nan 8.380 nan 0.000 0.452 264 L N 2.152 123.388 121.223 0.023 0.000 2.462 264 L HA 0.079 4.419 4.340 0.000 0.000 0.272 264 L C 0.668 177.617 176.870 0.131 0.000 1.166 264 L CA 0.546 55.421 54.840 0.058 0.000 0.880 264 L CB 0.077 42.168 42.059 0.054 0.000 1.142 264 L HN 0.553 nan 8.230 nan 0.000 0.473 265 L N 4.436 125.723 121.223 0.106 0.000 2.685 265 L HA 0.518 4.858 4.340 0.000 0.000 0.235 265 L C 0.842 177.762 176.870 0.084 0.000 1.070 265 L CA 0.296 55.212 54.840 0.127 0.000 0.888 265 L CB 0.277 42.349 42.059 0.020 0.000 1.203 265 L HN 0.788 nan 8.230 nan 0.000 0.499 266 G N 0.082 108.906 108.800 0.040 0.000 2.632 266 G HA2 0.578 4.538 3.960 0.000 0.000 0.292 266 G HA3 0.578 4.538 3.960 0.000 0.000 0.292 266 G C -1.921 173.098 174.900 0.198 0.000 1.465 266 G CA -0.489 44.645 45.100 0.056 0.000 0.824 266 G HN -0.078 nan 8.290 nan 0.000 0.509 267 R N 0.346 121.090 120.500 0.406 0.000 2.604 267 R HA 0.601 4.941 4.340 0.000 0.000 0.270 267 R C -2.326 174.200 176.300 0.375 0.000 1.052 267 R CA -0.617 55.711 56.100 0.379 0.000 0.902 267 R CB 2.499 32.962 30.300 0.271 0.000 1.233 267 R HN 0.598 nan 8.270 nan 0.000 0.455 268 D N 0.407 121.012 120.400 0.342 0.000 2.626 268 D HA 0.562 5.202 4.640 0.000 0.000 0.278 268 D C -1.724 174.725 176.300 0.248 0.000 1.211 268 D CA 0.034 54.182 54.000 0.247 0.000 0.903 268 D CB 2.455 43.348 40.800 0.155 0.000 1.408 268 D HN 0.615 nan 8.370 nan 0.000 0.454 269 S N -0.444 115.416 115.700 0.266 0.000 2.587 269 S HA 0.833 5.303 4.470 0.000 0.000 0.269 269 S C -1.469 173.354 174.600 0.372 0.000 1.154 269 S CA -0.936 57.395 58.200 0.219 0.000 0.824 269 S CB 1.351 64.596 63.200 0.075 0.000 1.118 269 S HN 0.581 nan 8.310 nan 0.000 0.462 270 F N -1.309 118.706 119.950 0.109 0.000 2.678 270 F HA 0.768 5.295 4.527 0.000 0.000 0.308 270 F C -0.698 175.108 175.800 0.010 0.000 1.118 270 F CA -0.981 57.074 58.000 0.091 0.000 0.959 270 F CB 0.963 40.047 39.000 0.140 0.000 1.305 270 F HN 0.857 nan 8.300 nan 0.000 0.443 271 E N 1.266 121.517 120.200 0.084 0.000 2.374 271 E HA 0.655 5.005 4.350 0.000 0.000 0.260 271 E C -1.535 175.006 176.600 -0.099 0.000 1.101 271 E CA -0.647 55.709 56.400 -0.075 0.000 0.907 271 E CB 1.548 31.197 29.700 -0.085 0.000 1.014 271 E HN 0.615 nan 8.360 nan 0.000 0.427 272 V N 3.513 123.293 119.914 -0.224 0.000 2.760 272 V HA 0.437 4.557 4.120 0.000 0.000 0.309 272 V C -0.641 175.247 176.094 -0.344 0.000 1.077 272 V CA -0.798 61.314 62.300 -0.314 0.000 0.910 272 V CB 1.923 33.464 31.823 -0.471 0.000 1.008 272 V HN 0.684 nan 8.190 nan 0.000 0.424 273 R N 2.949 123.205 120.500 -0.408 0.000 2.483 273 R HA 0.707 5.047 4.340 0.000 0.000 0.303 273 R C -1.874 174.344 176.300 -0.136 0.000 0.987 273 R CA -0.384 55.556 56.100 -0.267 0.000 0.881 273 R CB 1.928 32.026 30.300 -0.338 0.000 1.177 273 R HN 0.548 nan 8.270 nan 0.000 0.451 274 V N 5.496 125.382 119.914 -0.046 0.000 2.364 274 V HA 0.370 4.490 4.120 0.000 0.000 0.272 274 V C 0.259 176.501 176.094 0.247 0.000 1.036 274 V CA -0.430 61.898 62.300 0.048 0.000 0.880 274 V CB 0.429 32.256 31.823 0.008 0.000 0.991 274 V HN 0.963 nan 8.190 nan 0.000 0.460 275 C N 2.591 122.068 119.300 0.294 0.000 3.323 275 C HA 0.889 5.349 4.460 0.000 0.000 0.324 275 C C 1.440 176.637 174.990 0.346 0.000 1.428 275 C CA -0.188 59.031 59.018 0.335 0.000 1.368 275 C CB 1.360 29.226 27.740 0.210 0.000 1.731 275 C HN 0.827 nan 8.230 nan 0.000 0.455 276 A N -0.678 122.262 122.820 0.200 0.000 1.968 276 A HA 0.153 4.473 4.320 0.000 0.000 0.217 276 A C 1.125 178.787 177.584 0.129 0.000 1.169 276 A CA 1.699 53.836 52.037 0.166 0.000 0.638 276 A CB -0.495 18.519 19.000 0.023 0.000 0.812 276 A HN 1.349 nan 8.150 nan 0.000 0.446 277 C N 0.086 119.447 119.300 0.101 0.000 3.002 277 C HA 0.555 5.015 4.460 0.000 0.000 0.248 277 C C -1.801 173.230 174.990 0.068 0.000 1.153 277 C CA -1.620 57.441 59.018 0.072 0.000 1.502 277 C CB 0.077 27.839 27.740 0.036 0.000 1.805 277 C HN 0.313 nan 8.230 nan 0.000 0.450 278 P HA -0.071 nan 4.420 nan 0.000 0.216 278 P C 1.651 178.908 177.300 -0.072 0.000 1.153 278 P CA 2.031 65.194 63.100 0.104 0.000 0.858 278 P CB 0.149 31.946 31.700 0.160 0.000 0.789 279 G N -0.156 108.616 108.800 -0.048 0.000 2.446 279 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 279 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 279 G C 1.754 176.568 174.900 -0.143 0.000 1.168 279 G CA 0.867 45.909 45.100 -0.096 0.000 0.771 279 G HN 0.230 nan 8.290 nan 0.000 0.551 280 R N 0.171 120.614 120.500 -0.094 0.000 2.075 280 R HA -0.056 4.284 4.340 0.000 0.000 0.232 280 R C 1.988 178.209 176.300 -0.133 0.000 1.126 280 R CA 1.596 57.642 56.100 -0.090 0.000 0.963 280 R CB -0.233 30.042 30.300 -0.041 0.000 0.858 280 R HN 0.181 nan 8.270 nan 0.000 0.435 281 D N -0.006 120.312 120.400 -0.138 0.000 2.144 281 D HA -0.158 4.482 4.640 0.000 0.000 0.200 281 D C 1.868 177.888 176.300 -0.466 0.000 0.978 281 D CA 0.940 54.860 54.000 -0.133 0.000 0.833 281 D CB -0.167 40.691 40.800 0.098 0.000 0.961 281 D HN 0.265 nan 8.370 nan 0.000 0.470 282 R N 0.766 120.698 120.500 -0.946 0.000 2.066 282 R HA -0.030 4.310 4.340 0.000 0.000 0.232 282 R C 2.219 178.218 176.300 -0.501 0.000 1.131 282 R CA 0.942 56.279 56.100 -1.271 0.000 0.955 282 R CB 0.083 29.720 30.300 -1.105 0.000 0.851 282 R HN 0.032 nan 8.270 nan 0.000 0.432 283 R N -0.495 119.813 120.500 -0.320 0.000 2.091 283 R HA -0.104 4.236 4.340 0.000 0.000 0.238 283 R C 2.272 178.495 176.300 -0.128 0.000 1.136 283 R CA 2.176 58.170 56.100 -0.176 0.000 0.959 283 R CB -0.399 29.827 30.300 -0.124 0.000 0.856 283 R HN 0.305 nan 8.270 nan 0.000 0.437 284 T N 0.655 115.136 114.554 -0.121 0.000 2.674 284 T HA -0.150 4.200 4.350 0.000 0.000 0.265 284 T C 1.548 176.224 174.700 -0.041 0.000 1.039 284 T CA 1.418 63.480 62.100 -0.063 0.000 1.150 284 T CB -0.127 68.717 68.868 -0.040 0.000 0.864 284 T HN 0.380 nan 8.240 nan 0.000 0.427 285 E N 0.724 120.901 120.200 -0.038 0.000 2.110 285 E HA -0.128 4.223 4.350 0.000 0.000 0.193 285 E C 2.358 178.960 176.600 0.003 0.000 0.988 285 E CA 0.917 57.333 56.400 0.026 0.000 0.804 285 E CB -0.065 29.725 29.700 0.151 0.000 0.745 285 E HN 0.603 nan 8.360 nan 0.000 0.458 286 E N 0.563 120.738 120.200 -0.043 0.000 2.150 286 E HA -0.197 4.153 4.350 0.000 0.000 0.193 286 E C 1.986 178.568 176.600 -0.030 0.000 0.985 286 E CA 0.791 57.168 56.400 -0.039 0.000 0.814 286 E CB 0.048 29.706 29.700 -0.070 0.000 0.752 286 E HN 0.093 nan 8.360 nan 0.000 0.466 287 E N 1.681 121.860 120.200 -0.035 0.000 2.047 287 E HA -0.168 4.182 4.350 0.000 0.000 0.191 287 E C 1.529 178.121 176.600 -0.014 0.000 0.987 287 E CA 1.336 57.721 56.400 -0.025 0.000 0.799 287 E CB -0.194 29.489 29.700 -0.028 0.000 0.752 287 E HN 0.073 nan 8.360 nan 0.000 0.449 288 N N 0.060 118.755 118.700 -0.008 0.000 2.443 288 N HA -0.102 4.638 4.740 0.000 0.000 0.184 288 N C 1.543 177.055 175.510 0.003 0.000 1.037 288 N CA 0.583 53.633 53.050 0.000 0.000 0.896 288 N CB -0.143 38.349 38.487 0.008 0.000 0.959 288 N HN 0.235 nan 8.380 nan 0.000 0.442 289 L N -0.163 121.061 121.223 0.001 0.000 2.131 289 L HA 0.039 4.379 4.340 0.000 0.000 0.206 289 L C 1.405 178.275 176.870 -0.001 0.000 1.087 289 L CA 0.368 55.209 54.840 0.003 0.000 0.767 289 L CB 0.094 42.153 42.059 0.002 0.000 0.917 289 L HN 0.144 nan 8.230 nan 0.000 0.441 290 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 56.097 56.100 -0.006 0.000 0.921 290 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 290 R HN 0.000 nan 8.270 nan 0.000 0.535