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 3la0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIIERLVGNL RDLNPLDFSV DHVDLEWFET RKKIARFKTR QGKDIAIRLK DATA SEQUENCE DAPKLGLSQG DILFKEEKEI IAVNILDSEV IHIQAKSVAE VAKICYEIGN DATA SEQUENCE RHAALYYGES QFEFKTPFEK PTLALLEKLG VQNRVLSSKL DSKERLTVS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.381 176.300 0.136 0.000 1.140 1 M CA 0.000 55.391 55.300 0.151 0.000 0.988 1 M CB 0.000 32.666 32.600 0.111 0.000 1.302 2 I N 2.255 122.873 120.570 0.081 0.000 3.274 2 I HA -0.127 4.043 4.170 0.000 0.000 0.215 2 I C 0.011 176.167 176.117 0.065 0.000 1.020 2 I CA 1.243 62.578 61.300 0.059 0.000 2.384 2 I CB -2.243 35.777 38.000 0.034 0.000 1.051 2 I HN 0.343 nan 8.210 nan 0.000 0.461 3 I N 4.675 125.298 120.570 0.087 0.000 2.416 3 I HA 0.272 4.442 4.170 0.000 0.000 0.288 3 I C 1.303 177.454 176.117 0.056 0.000 1.051 3 I CA 0.218 61.567 61.300 0.081 0.000 1.375 3 I CB 0.932 39.006 38.000 0.124 0.000 1.407 3 I HN 0.767 nan 8.210 nan 0.000 0.516 4 E N 4.729 124.949 120.200 0.033 0.000 2.485 4 E HA 0.274 4.624 4.350 0.000 0.000 0.213 4 E C 0.522 177.134 176.600 0.020 0.000 0.923 4 E CA -0.138 56.277 56.400 0.025 0.000 1.054 4 E CB 0.472 30.180 29.700 0.013 0.000 1.077 4 E HN 0.571 nan 8.360 nan 0.000 0.509 5 R N 1.500 122.008 120.500 0.014 0.000 2.604 5 R HA 0.531 4.871 4.340 0.000 0.000 0.281 5 R C -0.951 175.353 176.300 0.006 0.000 1.020 5 R CA -0.660 55.444 56.100 0.007 0.000 0.899 5 R CB 0.417 30.713 30.300 -0.007 0.000 1.205 5 R HN -0.017 nan 8.270 nan 0.000 0.450 6 L N 1.521 122.750 121.223 0.009 0.000 2.439 6 L HA 0.385 4.725 4.340 0.000 0.000 0.269 6 L C 0.285 177.148 176.870 -0.011 0.000 1.179 6 L CA -0.638 54.205 54.840 0.005 0.000 0.828 6 L CB 1.690 43.755 42.059 0.009 0.000 1.106 6 L HN 0.544 nan 8.230 nan 0.000 0.467 7 V N 2.026 121.928 119.914 -0.020 0.000 2.843 7 V HA 0.385 4.505 4.120 0.000 0.000 0.366 7 V C 0.763 176.833 176.094 -0.040 0.000 1.283 7 V CA 0.314 62.593 62.300 -0.036 0.000 1.303 7 V CB -0.631 31.160 31.823 -0.054 0.000 1.418 7 V HN 1.154 nan 8.190 nan 0.000 0.598 8 G N 1.201 109.984 108.800 -0.028 0.000 2.542 8 G HA2 -0.225 3.735 3.960 0.000 0.000 0.235 8 G HA3 -0.225 3.735 3.960 0.000 0.000 0.235 8 G C -0.457 174.424 174.900 -0.032 0.000 1.286 8 G CA 0.201 45.285 45.100 -0.028 0.000 0.904 8 G HN 0.642 nan 8.290 nan 0.000 0.577 9 N N -0.803 117.875 118.700 -0.037 0.000 2.329 9 N HA 0.405 5.145 4.740 0.000 0.000 0.282 9 N C 1.429 176.911 175.510 -0.047 0.000 1.198 9 N CA -0.421 52.609 53.050 -0.033 0.000 0.790 9 N CB 1.654 40.133 38.487 -0.013 0.000 1.579 9 N HN 0.470 nan 8.380 nan 0.000 0.475 10 L N 1.636 122.833 121.223 -0.044 0.000 2.265 10 L HA -0.109 4.231 4.340 0.000 0.000 0.215 10 L C 2.573 179.434 176.870 -0.016 0.000 1.117 10 L CA 0.934 55.748 54.840 -0.044 0.000 0.782 10 L CB -0.359 41.689 42.059 -0.018 0.000 0.914 10 L HN 0.572 nan 8.230 nan 0.000 0.441 11 R N 1.895 122.391 120.500 -0.006 0.000 2.061 11 R HA -0.173 4.167 4.340 0.000 0.000 0.230 11 R C 0.747 177.048 176.300 0.002 0.000 1.140 11 R CA 1.798 57.900 56.100 0.003 0.000 0.940 11 R CB -0.877 29.425 30.300 0.004 0.000 0.839 11 R HN 0.398 nan 8.270 nan 0.000 0.429 12 D N 2.579 122.977 120.400 -0.004 0.000 2.817 12 D HA 0.149 4.789 4.640 0.000 0.000 0.226 12 D C 0.729 177.026 176.300 -0.005 0.000 1.080 12 D CA 0.531 54.529 54.000 -0.003 0.000 1.114 12 D CB -0.570 40.227 40.800 -0.005 0.000 1.159 12 D HN 0.459 nan 8.370 nan 0.000 0.449 13 L N 0.707 121.933 121.223 0.004 0.000 3.038 13 L HA -0.099 4.241 4.340 0.000 0.000 0.378 13 L C 0.940 177.830 176.870 0.034 0.000 1.257 13 L CA 0.762 55.614 54.840 0.020 0.000 0.809 13 L CB -1.510 40.570 42.059 0.034 0.000 1.026 13 L HN 0.756 nan 8.230 nan 0.000 0.639 14 N N -0.784 117.963 118.700 0.079 0.000 2.606 14 N HA -0.091 4.649 4.740 0.000 0.000 0.274 14 N C -2.133 173.459 175.510 0.137 0.000 1.242 14 N CA 0.550 53.673 53.050 0.121 0.000 0.648 14 N CB -1.024 37.453 38.487 -0.017 0.000 0.904 14 N HN 0.796 nan 8.380 nan 0.000 0.550 15 P HA 0.008 nan 4.420 nan 0.000 0.225 15 P C -0.115 177.270 177.300 0.141 0.000 1.156 15 P CA 0.360 63.531 63.100 0.118 0.000 0.787 15 P CB 0.292 32.042 31.700 0.083 0.000 0.802 16 L N -0.678 120.703 121.223 0.262 0.000 3.592 16 L HA -0.290 4.050 4.340 0.000 0.000 0.633 16 L C 0.003 176.946 176.870 0.121 0.000 1.071 16 L CA 0.447 55.457 54.840 0.283 0.000 1.090 16 L CB -2.435 39.752 42.059 0.213 0.000 1.328 16 L HN 0.135 nan 8.230 nan 0.000 0.786 17 D N -1.083 119.334 120.400 0.029 0.000 2.884 17 D HA -0.229 4.411 4.640 0.000 0.000 0.186 17 D C 0.069 176.169 176.300 -0.333 0.000 1.520 17 D CA 2.582 56.502 54.000 -0.133 0.000 1.997 17 D CB -0.591 40.156 40.800 -0.088 0.000 1.362 17 D HN 0.513 nan 8.370 nan 0.000 0.474 18 F N -0.441 119.513 119.950 0.006 0.000 2.598 18 F HA 0.545 5.072 4.527 0.000 0.000 0.327 18 F C 0.585 176.383 175.800 -0.003 0.000 1.057 18 F CA -0.836 57.166 58.000 0.002 0.000 0.957 18 F CB 1.969 40.969 39.000 0.000 0.000 1.278 18 F HN -0.249 nan 8.300 nan 0.000 0.484 19 S N 1.619 117.442 115.700 0.205 0.000 2.592 19 S HA 0.455 4.925 4.470 0.000 0.000 0.305 19 S C -0.983 173.659 174.600 0.070 0.000 1.118 19 S CA -0.519 57.742 58.200 0.101 0.000 1.075 19 S CB -0.447 62.791 63.200 0.063 0.000 1.107 19 S HN 0.354 nan 8.310 nan 0.000 0.503 20 V N 5.057 124.989 119.914 0.031 0.000 2.408 20 V HA 0.292 4.412 4.120 0.000 0.000 0.267 20 V C 0.452 176.447 176.094 -0.166 0.000 1.047 20 V CA -0.818 61.414 62.300 -0.113 0.000 0.937 20 V CB 1.076 32.787 31.823 -0.186 0.000 0.999 20 V HN 0.678 nan 8.190 nan 0.000 0.472 21 D N 2.797 123.082 120.400 -0.191 0.000 2.283 21 D HA 0.367 5.007 4.640 0.000 0.000 0.248 21 D C -0.591 175.542 176.300 -0.277 0.000 1.072 21 D CA -0.185 53.725 54.000 -0.150 0.000 0.929 21 D CB 0.910 41.641 40.800 -0.115 0.000 1.182 21 D HN 0.665 nan 8.370 nan 0.000 0.433 22 H N -0.173 118.868 119.070 -0.048 0.000 2.637 22 H HA 0.497 5.053 4.556 0.000 0.000 0.363 22 H C -0.643 174.637 175.328 -0.081 0.000 1.131 22 H CA -0.894 55.118 56.048 -0.061 0.000 1.183 22 H CB 1.736 31.466 29.762 -0.054 0.000 1.637 22 H HN -0.010 nan 8.280 nan 0.000 0.531 23 V N 3.008 122.922 119.914 0.001 0.000 2.439 23 V HA 0.126 4.246 4.120 0.000 0.000 0.282 23 V C -0.270 175.741 176.094 -0.138 0.000 1.039 23 V CA -0.534 61.696 62.300 -0.118 0.000 0.913 23 V CB 1.257 32.915 31.823 -0.275 0.000 0.983 23 V HN 0.775 nan 8.190 nan 0.000 0.460 24 D N 5.515 125.830 120.400 -0.140 0.000 2.373 24 D HA 0.448 5.088 4.640 0.000 0.000 0.227 24 D C -0.446 175.741 176.300 -0.189 0.000 1.091 24 D CA -0.046 53.875 54.000 -0.132 0.000 0.840 24 D CB 1.777 42.529 40.800 -0.080 0.000 1.060 24 D HN 0.308 nan 8.370 nan 0.000 0.502 25 L N 1.983 123.080 121.223 -0.210 0.000 2.317 25 L HA 0.267 4.607 4.340 0.000 0.000 0.281 25 L C 0.913 177.644 176.870 -0.232 0.000 1.024 25 L CA -1.015 53.685 54.840 -0.234 0.000 0.810 25 L CB 1.511 43.426 42.059 -0.241 0.000 1.240 25 L HN 0.075 nan 8.230 nan 0.000 0.427 26 E N 2.410 122.385 120.200 -0.374 0.000 2.418 26 E HA -0.104 4.246 4.350 0.000 0.000 0.261 26 E C 0.762 177.018 176.600 -0.573 0.000 1.070 26 E CA 0.045 56.057 56.400 -0.646 0.000 0.931 26 E CB 0.697 29.531 29.700 -1.443 0.000 0.954 26 E HN 0.671 nan 8.360 nan 0.000 0.439 27 W N 3.192 124.261 121.300 -0.385 0.000 2.374 27 W HA -0.215 4.445 4.660 -0.000 0.000 0.288 27 W C 1.357 177.862 176.519 -0.024 0.000 1.218 27 W CA 0.652 57.913 57.345 -0.139 0.000 1.245 27 W CB -0.905 28.532 29.460 -0.038 0.000 1.126 27 W HN 0.488 nan 8.180 nan 0.000 0.545 28 F N 1.354 120.851 119.950 -0.755 0.000 2.661 28 F HA 0.194 4.722 4.527 0.000 0.000 0.298 28 F C 1.548 177.223 175.800 -0.209 0.000 1.137 28 F CA 0.818 58.470 58.000 -0.580 0.000 1.454 28 F CB -1.207 37.218 39.000 -0.959 0.000 1.103 28 F HN -0.107 nan 8.300 nan 0.000 0.577 29 E N 0.627 120.643 120.200 -0.308 0.000 2.479 29 E HA -0.022 4.328 4.350 0.000 0.000 0.193 29 E C 1.708 178.313 176.600 0.009 0.000 1.049 29 E CA 0.727 57.086 56.400 -0.070 0.000 0.870 29 E CB -0.158 29.477 29.700 -0.108 0.000 0.944 29 E HN 0.542 nan 8.360 nan 0.000 0.492 30 T N -2.138 112.424 114.554 0.014 0.000 3.113 30 T HA -0.038 4.312 4.350 0.000 0.000 0.263 30 T C 1.897 176.650 174.700 0.088 0.000 1.143 30 T CA 0.898 63.029 62.100 0.052 0.000 1.090 30 T CB -0.160 68.763 68.868 0.091 0.000 0.922 30 T HN 0.165 nan 8.240 nan 0.000 0.521 31 R N 1.025 121.585 120.500 0.100 0.000 2.362 31 R HA 0.362 4.702 4.340 0.000 0.000 0.227 31 R C 0.926 177.281 176.300 0.091 0.000 0.905 31 R CA -0.074 56.084 56.100 0.096 0.000 1.067 31 R CB -0.591 29.768 30.300 0.098 0.000 1.078 31 R HN 0.546 nan 8.270 nan 0.000 0.516 32 K N 1.131 121.596 120.400 0.108 0.000 2.491 32 K HA 0.140 4.460 4.320 0.000 0.000 0.279 32 K C 1.370 178.034 176.600 0.105 0.000 1.026 32 K CA 0.777 57.130 56.287 0.109 0.000 1.070 32 K CB 1.094 33.691 32.500 0.161 0.000 0.887 32 K HN 0.398 nan 8.250 nan 0.000 0.481 33 K N 3.214 123.655 120.400 0.068 0.000 2.313 33 K HA 0.163 4.483 4.320 0.000 0.000 0.197 33 K C 0.639 177.264 176.600 0.042 0.000 1.061 33 K CA 0.677 56.999 56.287 0.059 0.000 0.980 33 K CB 0.193 32.718 32.500 0.042 0.000 0.888 33 K HN 0.581 nan 8.250 nan 0.000 0.502 34 I N 0.444 121.024 120.570 0.016 0.000 2.418 34 I HA 0.632 4.802 4.170 0.000 0.000 0.287 34 I C -0.294 175.777 176.117 -0.078 0.000 1.008 34 I CA -0.747 60.541 61.300 -0.021 0.000 1.104 34 I CB 2.169 40.156 38.000 -0.022 0.000 1.264 34 I HN 0.421 nan 8.210 nan 0.000 0.438 35 A N 5.691 128.412 122.820 -0.164 0.000 2.456 35 A HA 0.721 5.041 4.320 0.000 0.000 0.294 35 A C -1.540 175.745 177.584 -0.500 0.000 1.057 35 A CA -0.797 51.034 52.037 -0.343 0.000 0.623 35 A CB 1.483 20.209 19.000 -0.457 0.000 1.338 35 A HN 0.663 nan 8.150 nan 0.000 0.464 36 R N 0.336 120.485 120.500 -0.585 0.000 2.437 36 R HA 0.749 5.089 4.340 0.000 0.000 0.310 36 R C -1.764 174.153 176.300 -0.638 0.000 0.955 36 R CA -0.302 55.517 56.100 -0.468 0.000 0.851 36 R CB 0.674 30.846 30.300 -0.213 0.000 1.161 36 R HN 0.557 nan 8.270 nan 0.000 0.446 37 F N 1.755 121.706 119.950 0.000 0.000 2.613 37 F HA 0.520 5.047 4.527 0.000 0.000 0.342 37 F C -0.063 175.733 175.800 -0.008 0.000 1.066 37 F CA -1.068 56.930 58.000 -0.004 0.000 1.002 37 F CB 1.741 40.738 39.000 -0.005 0.000 1.319 37 F HN 0.295 nan 8.300 nan 0.000 0.495 38 K N 0.646 121.178 120.400 0.220 0.000 2.426 38 K HA 0.393 4.713 4.320 0.000 0.000 0.254 38 K C -0.384 176.266 176.600 0.085 0.000 0.936 38 K CA -0.560 55.791 56.287 0.106 0.000 0.801 38 K CB 1.623 34.162 32.500 0.066 0.000 1.139 38 K HN 0.817 nan 8.250 nan 0.000 0.424 39 T N 0.249 114.829 114.554 0.043 0.000 2.689 39 T HA 0.136 4.486 4.350 0.000 0.000 0.308 39 T C 1.265 175.972 174.700 0.012 0.000 1.021 39 T CA -0.205 61.903 62.100 0.012 0.000 0.973 39 T CB 0.953 69.807 68.868 -0.023 0.000 1.113 39 T HN 0.762 nan 8.240 nan 0.000 0.522 40 R N -0.138 120.370 120.500 0.013 0.000 2.075 40 R HA -0.049 4.292 4.340 0.000 0.000 0.232 40 R C 2.467 178.773 176.300 0.011 0.000 1.126 40 R CA 1.547 57.659 56.100 0.019 0.000 0.963 40 R CB -0.264 30.061 30.300 0.043 0.000 0.858 40 R HN 0.734 nan 8.270 nan 0.000 0.435 41 Q N -1.146 118.654 119.800 0.001 0.000 2.415 41 Q HA 0.107 4.447 4.340 0.000 0.000 0.206 41 Q C 0.640 176.634 176.000 -0.011 0.000 0.946 41 Q CA 0.486 56.285 55.803 -0.007 0.000 0.951 41 Q CB 0.907 29.634 28.738 -0.018 0.000 1.026 41 Q HN 0.626 nan 8.270 nan 0.000 0.510 42 G N 0.996 109.793 108.800 -0.005 0.000 2.176 42 G HA2 -0.294 3.666 3.960 0.000 0.000 0.253 42 G HA3 -0.294 3.666 3.960 0.000 0.000 0.253 42 G C -0.055 174.840 174.900 -0.008 0.000 0.979 42 G CA -0.091 45.008 45.100 -0.001 0.000 0.641 42 G HN 0.216 nan 8.290 nan 0.000 0.530 43 K N 1.547 121.933 120.400 -0.024 0.000 2.485 43 K HA 0.457 4.777 4.320 0.000 0.000 0.277 43 K C 0.655 177.250 176.600 -0.008 0.000 0.990 43 K CA 1.170 57.435 56.287 -0.037 0.000 0.994 43 K CB 0.242 32.690 32.500 -0.087 0.000 0.906 43 K HN 0.589 nan 8.250 nan 0.000 0.488 44 D N 3.293 123.691 120.400 -0.004 0.000 2.232 44 D HA 0.411 5.051 4.640 0.000 0.000 0.242 44 D C -0.287 176.029 176.300 0.026 0.000 1.093 44 D CA -0.503 53.506 54.000 0.016 0.000 0.845 44 D CB 0.404 41.209 40.800 0.009 0.000 1.124 44 D HN 0.217 nan 8.370 nan 0.000 0.467 45 I N 0.677 121.281 120.570 0.056 0.000 2.582 45 I HA 0.651 4.821 4.170 0.000 0.000 0.292 45 I C -0.178 175.981 176.117 0.071 0.000 1.066 45 I CA -1.263 60.090 61.300 0.087 0.000 1.053 45 I CB 1.440 39.518 38.000 0.131 0.000 1.241 45 I HN 0.645 nan 8.210 nan 0.000 0.421 46 A N 7.512 130.369 122.820 0.061 0.000 2.319 46 A HA 0.795 5.115 4.320 0.000 0.000 0.310 46 A C -0.562 177.051 177.584 0.047 0.000 1.152 46 A CA -0.544 51.498 52.037 0.008 0.000 0.783 46 A CB 0.827 19.824 19.000 -0.005 0.000 1.184 46 A HN 0.621 nan 8.150 nan 0.000 0.474 47 I N 0.359 120.944 120.570 0.025 0.000 2.336 47 I HA 0.734 4.904 4.170 0.000 0.000 0.292 47 I C -0.243 175.889 176.117 0.026 0.000 0.991 47 I CA -0.653 60.693 61.300 0.075 0.000 1.227 47 I CB 1.417 39.526 38.000 0.183 0.000 1.366 47 I HN 0.479 nan 8.210 nan 0.000 0.466 48 R N 7.274 127.794 120.500 0.033 0.000 2.607 48 R HA 0.469 4.809 4.340 0.000 0.000 0.278 48 R C -1.293 175.024 176.300 0.030 0.000 1.637 48 R CA -0.607 55.506 56.100 0.021 0.000 1.325 48 R CB 1.028 31.334 30.300 0.009 0.000 1.211 48 R HN 0.733 nan 8.270 nan 0.000 0.565 49 L N 1.734 122.980 121.223 0.039 0.000 2.371 49 L HA 0.388 4.729 4.340 0.000 0.000 0.272 49 L C 0.864 177.750 176.870 0.027 0.000 1.124 49 L CA -0.218 54.644 54.840 0.038 0.000 0.816 49 L CB 0.646 42.735 42.059 0.049 0.000 1.129 49 L HN 0.478 nan 8.230 nan 0.000 0.448 50 K N 1.499 121.912 120.400 0.022 0.000 2.316 50 K HA 0.357 4.677 4.320 0.000 0.000 0.267 50 K C -0.238 176.373 176.600 0.017 0.000 1.025 50 K CA -0.600 55.697 56.287 0.017 0.000 0.896 50 K CB 0.441 32.948 32.500 0.011 0.000 1.124 50 K HN 0.740 nan 8.250 nan 0.000 0.451 51 D N 0.092 120.503 120.400 0.019 0.000 2.800 51 D HA -0.113 4.527 4.640 0.000 0.000 0.248 51 D C 0.228 176.542 176.300 0.024 0.000 1.091 51 D CA 1.067 55.078 54.000 0.019 0.000 0.746 51 D CB -1.856 38.953 40.800 0.015 0.000 1.062 51 D HN 1.144 nan 8.370 nan 0.000 0.431 52 A N 1.084 123.922 122.820 0.031 0.000 2.483 52 A HA 0.454 4.774 4.320 0.000 0.000 0.238 52 A C -1.411 176.195 177.584 0.036 0.000 1.070 52 A CA -0.668 51.392 52.037 0.038 0.000 0.770 52 A CB 0.154 19.182 19.000 0.047 0.000 1.008 52 A HN 0.113 nan 8.150 nan 0.000 0.497 53 P HA 0.255 nan 4.420 nan 0.000 0.271 53 P C 0.862 178.189 177.300 0.045 0.000 1.216 53 P CA 0.279 63.402 63.100 0.038 0.000 0.771 53 P CB 0.684 32.408 31.700 0.040 0.000 0.864 54 K N 3.447 123.871 120.400 0.040 0.000 2.160 54 K HA -0.120 4.200 4.320 0.000 0.000 0.206 54 K C 1.836 178.467 176.600 0.051 0.000 1.047 54 K CA 1.589 57.901 56.287 0.041 0.000 0.930 54 K CB -1.170 31.351 32.500 0.035 0.000 0.720 54 K HN 0.511 nan 8.250 nan 0.000 0.450 55 L N -1.271 119.987 121.223 0.058 0.000 2.395 55 L HA 0.229 4.569 4.340 0.000 0.000 0.218 55 L C 1.364 178.290 176.870 0.094 0.000 1.130 55 L CA 0.821 55.704 54.840 0.072 0.000 0.826 55 L CB -1.264 40.842 42.059 0.077 0.000 0.941 55 L HN 0.702 nan 8.230 nan 0.000 0.451 56 G N 0.017 108.868 108.800 0.085 0.000 2.423 56 G HA2 -0.077 3.883 3.960 0.000 0.000 0.684 56 G HA3 -0.077 3.883 3.960 0.000 0.000 0.684 56 G C -0.925 174.023 174.900 0.079 0.000 1.309 56 G CA -1.039 44.117 45.100 0.093 0.000 0.950 56 G HN -0.139 nan 8.290 nan 0.000 0.587 57 L N 0.855 122.119 121.223 0.069 0.000 2.380 57 L HA 0.532 4.872 4.340 0.000 0.000 0.273 57 L C 1.096 177.995 176.870 0.049 0.000 1.138 57 L CA 0.089 54.957 54.840 0.046 0.000 0.832 57 L CB 0.988 43.060 42.059 0.022 0.000 1.124 57 L HN 0.638 nan 8.230 nan 0.000 0.454 58 S N 1.295 117.020 115.700 0.041 0.000 2.690 58 S HA 0.274 4.744 4.470 0.000 0.000 0.291 58 S C -0.158 174.457 174.600 0.025 0.000 1.138 58 S CA -0.533 57.693 58.200 0.043 0.000 1.013 58 S CB 1.586 64.813 63.200 0.046 0.000 1.053 58 S HN 0.528 nan 8.310 nan 0.000 0.539 59 Q N 0.556 120.370 119.800 0.023 0.000 2.304 59 Q HA 0.288 4.628 4.340 0.000 0.000 0.315 59 Q C 1.142 177.157 176.000 0.025 0.000 1.075 59 Q CA 1.768 57.581 55.803 0.017 0.000 0.988 59 Q CB -0.321 28.422 28.738 0.010 0.000 1.146 59 Q HN 1.002 nan 8.270 nan 0.000 0.383 60 G N 3.320 112.145 108.800 0.040 0.000 2.179 60 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 60 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 60 G C -0.450 174.452 174.900 0.005 0.000 0.977 60 G CA 0.046 45.167 45.100 0.035 0.000 0.641 60 G HN 0.683 nan 8.290 nan 0.000 0.533 61 D N 0.739 121.142 120.400 0.005 0.000 2.434 61 D HA 0.303 4.943 4.640 0.000 0.000 0.252 61 D C 1.121 177.411 176.300 -0.017 0.000 1.185 61 D CA 0.238 54.235 54.000 -0.004 0.000 0.886 61 D CB 0.510 41.313 40.800 0.005 0.000 1.148 61 D HN 0.392 nan 8.370 nan 0.000 0.483 62 I N 3.326 123.879 120.570 -0.029 0.000 2.452 62 I HA -0.031 4.140 4.170 0.000 0.000 0.287 62 I C 1.589 177.708 176.117 0.003 0.000 1.079 62 I CA -0.141 61.138 61.300 -0.035 0.000 1.387 62 I CB 0.814 38.774 38.000 -0.066 0.000 1.404 62 I HN 0.258 nan 8.210 nan 0.000 0.522 63 L N 6.643 127.887 121.223 0.036 0.000 2.529 63 L HA 0.283 4.623 4.340 0.000 0.000 0.223 63 L C -0.041 176.930 176.870 0.168 0.000 1.113 63 L CA 0.329 55.221 54.840 0.087 0.000 0.861 63 L CB 0.105 42.222 42.059 0.097 0.000 1.012 63 L HN 0.495 nan 8.230 nan 0.000 0.461 64 F N 0.385 120.308 119.950 -0.045 0.000 2.652 64 F HA 0.466 4.993 4.527 0.000 0.000 0.320 64 F C -0.874 174.894 175.800 -0.054 0.000 1.115 64 F CA -0.729 57.250 58.000 -0.035 0.000 1.053 64 F CB 0.888 39.875 39.000 -0.022 0.000 1.297 64 F HN -0.396 nan 8.300 nan 0.000 0.471 65 K N 2.771 123.166 120.400 -0.009 0.000 2.687 65 K HA 0.716 5.036 4.320 0.000 0.000 0.249 65 K C -1.373 175.222 176.600 -0.008 0.000 0.994 65 K CA -0.056 56.277 56.287 0.077 0.000 0.913 65 K CB 1.186 33.664 32.500 -0.036 0.000 1.202 65 K HN 1.072 nan 8.250 nan 0.000 0.460 66 E N 2.368 122.687 120.200 0.197 0.000 2.235 66 E HA 0.652 5.002 4.350 0.000 0.000 0.252 66 E C 0.331 177.037 176.600 0.178 0.000 0.886 66 E CA -0.110 56.372 56.400 0.137 0.000 0.767 66 E CB 0.194 30.003 29.700 0.182 0.000 1.205 66 E HN 0.753 nan 8.360 nan 0.000 0.421 67 E N 0.283 120.565 120.200 0.136 0.000 2.952 67 E HA -0.273 4.077 4.350 0.000 0.000 0.355 67 E C 1.579 178.313 176.600 0.222 0.000 1.430 67 E CA 2.495 58.976 56.400 0.134 0.000 1.310 67 E CB -1.466 28.290 29.700 0.093 0.000 1.735 67 E HN 1.079 nan 8.360 nan 0.000 0.535 68 K N 1.895 122.403 120.400 0.180 0.000 2.358 68 K HA 0.105 4.425 4.320 0.000 0.000 0.197 68 K C 0.673 177.501 176.600 0.381 0.000 1.025 68 K CA 0.771 57.185 56.287 0.212 0.000 1.104 68 K CB 0.130 32.594 32.500 -0.061 0.000 0.855 68 K HN 0.186 nan 8.250 nan 0.000 0.531 69 E N 0.558 120.918 120.200 0.267 0.000 2.194 69 E HA 0.370 4.720 4.350 0.000 0.000 0.284 69 E C -0.757 175.961 176.600 0.197 0.000 1.035 69 E CA -0.253 56.264 56.400 0.196 0.000 0.836 69 E CB 1.017 30.796 29.700 0.132 0.000 1.070 69 E HN 0.424 nan 8.360 nan 0.000 0.401 70 I N 3.865 124.490 120.570 0.091 0.000 2.530 70 I HA 0.416 4.586 4.170 0.000 0.000 0.297 70 I C 0.071 176.146 176.117 -0.070 0.000 1.011 70 I CA -0.903 60.401 61.300 0.007 0.000 1.107 70 I CB 1.632 39.546 38.000 -0.143 0.000 1.285 70 I HN 0.255 nan 8.210 nan 0.000 0.436 71 I N 4.456 125.004 120.570 -0.037 0.000 2.406 71 I HA 0.652 4.823 4.170 0.000 0.000 0.290 71 I C -0.182 175.878 176.117 -0.096 0.000 0.999 71 I CA -0.351 60.883 61.300 -0.111 0.000 1.124 71 I CB 1.889 39.820 38.000 -0.115 0.000 1.289 71 I HN 0.616 nan 8.210 nan 0.000 0.441 72 A N 5.526 128.237 122.820 -0.182 0.000 2.454 72 A HA 0.774 5.094 4.320 0.000 0.000 0.302 72 A C -0.908 176.660 177.584 -0.027 0.000 1.079 72 A CA -0.570 51.396 52.037 -0.120 0.000 0.731 72 A CB 1.691 20.593 19.000 -0.163 0.000 1.299 72 A HN 0.370 nan 8.150 nan 0.000 0.413 73 V N 2.013 121.926 119.914 -0.002 0.000 2.555 73 V HA 0.259 4.379 4.120 0.000 0.000 0.286 73 V C 0.182 176.308 176.094 0.053 0.000 1.044 73 V CA -0.057 62.232 62.300 -0.019 0.000 1.026 73 V CB 0.932 32.727 31.823 -0.047 0.000 0.981 73 V HN 0.907 nan 8.190 nan 0.000 0.480 74 N N 4.369 123.077 118.700 0.013 0.000 2.314 74 N HA 0.508 5.248 4.740 0.000 0.000 0.294 74 N C -1.131 174.336 175.510 -0.071 0.000 1.029 74 N CA -0.542 52.491 53.050 -0.029 0.000 0.845 74 N CB 1.459 39.877 38.487 -0.115 0.000 1.321 74 N HN 0.570 nan 8.380 nan 0.000 0.481 75 I N 3.585 124.121 120.570 -0.056 0.000 2.321 75 I HA 0.269 4.439 4.170 0.000 0.000 0.291 75 I C -0.090 176.001 176.117 -0.043 0.000 0.998 75 I CA -0.794 60.478 61.300 -0.046 0.000 1.227 75 I CB 0.905 38.899 38.000 -0.010 0.000 1.368 75 I HN 0.414 nan 8.210 nan 0.000 0.466 76 L N 5.836 127.030 121.223 -0.048 0.000 2.456 76 L HA 0.115 4.455 4.340 0.000 0.000 0.272 76 L C 0.171 177.052 176.870 0.018 0.000 1.189 76 L CA -0.259 54.563 54.840 -0.030 0.000 0.846 76 L CB 0.023 42.056 42.059 -0.043 0.000 1.111 76 L HN 0.492 nan 8.230 nan 0.000 0.475 77 D N 0.791 121.198 120.400 0.011 0.000 2.368 77 D HA 0.366 5.006 4.640 0.000 0.000 0.240 77 D C -0.160 176.183 176.300 0.072 0.000 1.169 77 D CA 0.291 54.306 54.000 0.025 0.000 0.906 77 D CB 1.037 41.840 40.800 0.005 0.000 1.187 77 D HN 0.629 nan 8.370 nan 0.000 0.435 78 S N -0.379 115.367 115.700 0.076 0.000 2.671 78 S HA 0.377 4.847 4.470 0.000 0.000 0.277 78 S C -0.804 173.838 174.600 0.070 0.000 1.165 78 S CA -1.138 57.138 58.200 0.126 0.000 0.822 78 S CB 1.444 64.807 63.200 0.272 0.000 1.150 78 S HN 0.244 nan 8.310 nan 0.000 0.479 79 E N 0.735 120.984 120.200 0.081 0.000 2.324 79 E HA 0.436 4.786 4.350 0.000 0.000 0.271 79 E C -1.022 175.635 176.600 0.094 0.000 1.028 79 E CA -0.040 56.381 56.400 0.035 0.000 0.890 79 E CB 1.232 30.893 29.700 -0.065 0.000 1.004 79 E HN 0.410 nan 8.360 nan 0.000 0.431 80 V N 5.076 125.048 119.914 0.097 0.000 2.638 80 V HA 0.330 4.450 4.120 0.000 0.000 0.306 80 V C 0.095 176.306 176.094 0.194 0.000 1.052 80 V CA -0.751 61.600 62.300 0.085 0.000 0.885 80 V CB 1.893 33.704 31.823 -0.019 0.000 0.999 80 V HN 0.533 nan 8.190 nan 0.000 0.424 81 I N 4.416 125.072 120.570 0.145 0.000 2.396 81 I HA 0.267 4.437 4.170 0.000 0.000 0.289 81 I C 0.180 176.350 176.117 0.088 0.000 1.056 81 I CA -0.034 61.369 61.300 0.172 0.000 1.365 81 I CB 0.274 38.359 38.000 0.143 0.000 1.407 81 I HN 0.556 nan 8.210 nan 0.000 0.509 82 H N 7.619 126.723 119.070 0.056 0.000 2.641 82 H HA 0.399 4.955 4.556 0.000 0.000 0.295 82 H C -0.481 174.892 175.328 0.075 0.000 1.070 82 H CA -0.563 55.516 56.048 0.051 0.000 1.257 82 H CB 1.054 30.833 29.762 0.029 0.000 1.393 82 H HN 0.395 nan 8.280 nan 0.000 0.464 83 I N 3.227 123.887 120.570 0.150 0.000 2.331 83 I HA 0.019 4.189 4.170 0.000 0.000 0.292 83 I C 0.240 176.477 176.117 0.199 0.000 0.998 83 I CA -0.320 61.080 61.300 0.167 0.000 1.267 83 I CB 1.309 39.410 38.000 0.169 0.000 1.386 83 I HN 0.389 nan 8.210 nan 0.000 0.476 84 Q N 5.960 125.863 119.800 0.172 0.000 2.413 84 Q HA 0.627 4.967 4.340 0.000 0.000 0.258 84 Q C -0.890 175.222 176.000 0.186 0.000 1.037 84 Q CA -0.519 55.390 55.803 0.176 0.000 0.764 84 Q CB 1.526 30.336 28.738 0.121 0.000 1.217 84 Q HN 0.725 nan 8.270 nan 0.000 0.490 85 A N 2.865 125.856 122.820 0.285 0.000 2.354 85 A HA 0.574 4.894 4.320 0.000 0.000 0.269 85 A C 0.866 178.575 177.584 0.208 0.000 1.109 85 A CA 0.228 52.428 52.037 0.271 0.000 0.800 85 A CB 0.508 19.727 19.000 0.366 0.000 1.045 85 A HN 0.867 nan 8.150 nan 0.000 0.489 86 K N 0.729 121.188 120.400 0.099 0.000 2.243 86 K HA 0.294 4.614 4.320 0.000 0.000 0.201 86 K C 0.873 177.413 176.600 -0.101 0.000 1.051 86 K CA 1.642 57.906 56.287 -0.038 0.000 0.970 86 K CB -0.533 31.955 32.500 -0.020 0.000 0.755 86 K HN 1.699 nan 8.250 nan 0.000 0.465 87 S N -2.554 113.224 115.700 0.130 0.000 2.638 87 S HA 0.430 4.900 4.470 0.000 0.000 0.274 87 S C 0.926 175.808 174.600 0.470 0.000 1.157 87 S CA -0.073 58.265 58.200 0.231 0.000 0.826 87 S CB 1.553 64.818 63.200 0.108 0.000 1.139 87 S HN 0.055 nan 8.310 nan 0.000 0.474 88 V N 1.410 121.589 119.914 0.442 0.000 2.392 88 V HA -0.175 3.945 4.120 0.000 0.000 0.249 88 V C 3.020 179.191 176.094 0.128 0.000 1.059 88 V CA 2.639 65.075 62.300 0.226 0.000 1.051 88 V CB -1.759 30.150 31.823 0.144 0.000 0.658 88 V HN 1.010 nan 8.190 nan 0.000 0.455 89 A N -0.446 122.440 122.820 0.110 0.000 1.865 89 A HA -0.316 4.004 4.320 0.000 0.000 0.217 89 A C 2.299 179.915 177.584 0.054 0.000 1.191 89 A CA 2.218 54.290 52.037 0.058 0.000 0.623 89 A CB -0.583 18.444 19.000 0.046 0.000 0.826 89 A HN 0.602 nan 8.150 nan 0.000 0.444 90 E N -0.558 119.695 120.200 0.087 0.000 2.150 90 E HA -0.092 4.258 4.350 0.000 0.000 0.193 90 E C 1.885 178.519 176.600 0.057 0.000 0.985 90 E CA 0.984 57.429 56.400 0.076 0.000 0.814 90 E CB -0.081 29.680 29.700 0.102 0.000 0.752 90 E HN 0.358 nan 8.360 nan 0.000 0.466 91 V N 0.967 120.931 119.914 0.084 0.000 2.295 91 V HA -0.281 3.840 4.120 0.000 0.000 0.246 91 V C 2.377 178.406 176.094 -0.109 0.000 1.049 91 V CA 1.875 64.162 62.300 -0.020 0.000 1.024 91 V CB -0.683 31.154 31.823 0.023 0.000 0.648 91 V HN 0.405 nan 8.190 nan 0.000 0.447 92 A N -0.403 122.389 122.820 -0.047 0.000 1.902 92 A HA -0.285 4.035 4.320 0.000 0.000 0.217 92 A C 2.341 179.914 177.584 -0.019 0.000 1.181 92 A CA 2.297 54.304 52.037 -0.050 0.000 0.623 92 A CB -0.499 18.475 19.000 -0.044 0.000 0.818 92 A HN 0.537 nan 8.150 nan 0.000 0.443 93 K N -0.395 120.002 120.400 -0.006 0.000 2.002 93 K HA -0.108 4.212 4.320 0.000 0.000 0.209 93 K C 1.863 178.476 176.600 0.022 0.000 1.048 93 K CA 1.600 57.906 56.287 0.031 0.000 0.930 93 K CB -0.345 32.169 32.500 0.024 0.000 0.714 93 K HN 0.448 nan 8.250 nan 0.000 0.438 94 I N 1.016 121.565 120.570 -0.036 0.000 2.118 94 I HA -0.427 3.744 4.170 0.000 0.000 0.241 94 I C 2.512 178.543 176.117 -0.144 0.000 1.070 94 I CA 1.424 62.672 61.300 -0.087 0.000 1.327 94 I CB -0.299 37.632 38.000 -0.116 0.000 1.034 94 I HN 0.354 nan 8.210 nan 0.000 0.405 95 C N -0.720 118.453 119.300 -0.211 0.000 2.435 95 C HA -0.180 4.280 4.460 0.000 0.000 0.279 95 C C 2.741 177.668 174.990 -0.104 0.000 1.321 95 C CA 0.364 59.241 59.018 -0.234 0.000 1.752 95 C CB -1.077 26.477 27.740 -0.310 0.000 1.959 95 C HN 0.544 nan 8.230 nan 0.000 0.500 96 Y N 1.894 122.102 120.300 -0.153 0.000 2.184 96 Y HA -0.112 4.438 4.550 0.000 0.000 0.290 96 Y C 2.400 178.226 175.900 -0.122 0.000 1.129 96 Y CA 1.826 59.853 58.100 -0.122 0.000 1.144 96 Y CB -0.571 37.832 38.460 -0.095 0.000 0.995 96 Y HN 0.347 nan 8.280 nan 0.000 0.513 97 E N 0.011 120.125 120.200 -0.142 0.000 2.110 97 E HA -0.204 4.146 4.350 0.000 0.000 0.193 97 E C 2.155 178.608 176.600 -0.246 0.000 0.988 97 E CA 1.587 57.846 56.400 -0.236 0.000 0.804 97 E CB -0.224 29.419 29.700 -0.096 0.000 0.745 97 E HN 0.552 nan 8.360 nan 0.000 0.458 98 I N 0.123 120.578 120.570 -0.191 0.000 2.286 98 I HA -0.133 4.037 4.170 0.000 0.000 0.245 98 I C 2.450 178.448 176.117 -0.198 0.000 1.104 98 I CA 0.944 62.144 61.300 -0.166 0.000 1.397 98 I CB -0.292 37.627 38.000 -0.135 0.000 1.072 98 I HN 0.144 nan 8.210 nan 0.000 0.417 99 G N 0.492 109.156 108.800 -0.227 0.000 2.442 99 G HA2 -0.330 3.630 3.960 0.000 0.000 0.219 99 G HA3 -0.330 3.630 3.960 0.000 0.000 0.219 99 G C 1.449 176.112 174.900 -0.394 0.000 1.141 99 G CA 1.093 46.050 45.100 -0.238 0.000 0.763 99 G HN 0.287 nan 8.290 nan 0.000 0.554 100 N N 0.235 118.634 118.700 -0.502 0.000 2.084 100 N HA -0.080 4.661 4.740 0.000 0.000 0.190 100 N C 2.215 177.373 175.510 -0.586 0.000 1.030 100 N CA 0.881 53.580 53.050 -0.585 0.000 0.849 100 N CB -0.233 37.938 38.487 -0.526 0.000 1.012 100 N HN 0.055 nan 8.380 nan 0.000 0.423 101 R N -0.108 120.185 120.500 -0.344 0.000 2.237 101 R HA -0.010 4.331 4.340 0.000 0.000 0.219 101 R C 0.074 176.345 176.300 -0.048 0.000 1.080 101 R CA 0.686 56.678 56.100 -0.179 0.000 0.995 101 R CB -0.505 29.721 30.300 -0.122 0.000 0.875 101 R HN 0.396 nan 8.270 nan 0.000 0.462 102 H N -3.679 115.337 119.070 -0.090 0.000 3.415 102 H HA -0.179 4.377 4.556 0.000 0.000 0.213 102 H C 0.178 175.483 175.328 -0.038 0.000 1.091 102 H CA 0.643 56.653 56.048 -0.062 0.000 1.182 102 H CB -2.142 27.591 29.762 -0.048 0.000 1.160 102 H HN 0.378 nan 8.280 nan 0.000 0.319 103 A N 0.800 123.653 122.820 0.056 0.000 2.577 103 A HA 0.464 4.784 4.320 0.000 0.000 0.233 103 A C 1.121 178.720 177.584 0.025 0.000 1.076 103 A CA 0.600 52.657 52.037 0.034 0.000 0.767 103 A CB 0.229 19.221 19.000 -0.013 0.000 1.017 103 A HN 0.673 nan 8.150 nan 0.000 0.511 104 A N 0.084 122.933 122.820 0.049 0.000 2.351 104 A HA 0.594 4.914 4.320 0.000 0.000 0.257 104 A C -0.361 177.194 177.584 -0.048 0.000 1.087 104 A CA -0.082 51.965 52.037 0.016 0.000 0.798 104 A CB 0.344 19.406 19.000 0.103 0.000 1.033 104 A HN 1.704 nan 8.150 nan 0.000 0.488 105 L N 0.587 121.697 121.223 -0.188 0.000 2.472 105 L HA 0.720 5.060 4.340 0.000 0.000 0.260 105 L C -1.736 174.934 176.870 -0.334 0.000 0.963 105 L CA -0.195 54.559 54.840 -0.143 0.000 0.829 105 L CB 1.752 43.720 42.059 -0.153 0.000 1.348 105 L HN 0.699 nan 8.230 nan 0.000 0.408 106 Y N 2.217 122.441 120.300 -0.126 0.000 2.524 106 Y HA 0.530 5.080 4.550 0.000 0.000 0.347 106 Y C -0.900 174.936 175.900 -0.107 0.000 1.005 106 Y CA -0.656 57.367 58.100 -0.128 0.000 1.025 106 Y CB 1.734 40.133 38.460 -0.102 0.000 1.275 106 Y HN 0.411 nan 8.280 nan 0.000 0.460 107 Y N 1.131 121.525 120.300 0.157 0.000 2.578 107 Y HA 0.305 4.855 4.550 0.000 0.000 0.339 107 Y C 1.010 176.841 175.900 -0.115 0.000 1.231 107 Y CA 0.637 58.708 58.100 -0.050 0.000 1.461 107 Y CB 0.250 38.682 38.460 -0.048 0.000 1.323 107 Y HN 0.724 nan 8.280 nan 0.000 0.590 108 G N 0.232 108.956 108.800 -0.127 0.000 2.702 108 G HA2 0.469 4.429 3.960 0.000 0.000 0.254 108 G HA3 0.469 4.429 3.960 0.000 0.000 0.254 108 G C 0.095 174.957 174.900 -0.065 0.000 1.380 108 G CA -0.022 45.009 45.100 -0.114 0.000 1.042 108 G HN 0.627 nan 8.290 nan 0.000 0.557 109 E N -1.379 118.798 120.200 -0.038 0.000 2.499 109 E HA 0.516 4.866 4.350 0.000 0.000 0.199 109 E C 0.542 177.129 176.600 -0.021 0.000 1.016 109 E CA 0.337 56.727 56.400 -0.018 0.000 0.933 109 E CB -0.099 29.606 29.700 0.009 0.000 1.050 109 E HN 1.258 nan 8.360 nan 0.000 0.462 110 S N -4.395 111.280 115.700 -0.041 0.000 2.615 110 S HA 0.494 4.964 4.470 0.000 0.000 0.268 110 S C 1.332 175.913 174.600 -0.031 0.000 1.146 110 S CA 0.360 58.556 58.200 -0.007 0.000 0.818 110 S CB 0.795 64.018 63.200 0.039 0.000 1.111 110 S HN 0.701 nan 8.310 nan 0.000 0.465 111 Q N 0.308 120.137 119.800 0.049 0.000 2.124 111 Q HA 0.139 4.479 4.340 0.000 0.000 0.202 111 Q C 1.142 177.009 176.000 -0.223 0.000 0.977 111 Q CA 2.083 57.834 55.803 -0.086 0.000 0.850 111 Q CB -0.977 27.718 28.738 -0.073 0.000 0.901 111 Q HN 0.801 nan 8.270 nan 0.000 0.429 112 F N 0.187 120.126 119.950 -0.019 0.000 2.647 112 F HA 0.327 4.854 4.527 0.000 0.000 0.300 112 F C 0.615 176.447 175.800 0.054 0.000 1.106 112 F CA -0.548 57.511 58.000 0.099 0.000 1.313 112 F CB 0.664 39.735 39.000 0.118 0.000 1.007 112 F HN 0.362 nan 8.300 nan 0.000 0.536 113 E N 0.647 120.787 120.200 -0.100 0.000 2.191 113 E HA 0.540 4.890 4.350 0.000 0.000 0.278 113 E C -1.377 174.870 176.600 -0.588 0.000 0.972 113 E CA -0.306 56.017 56.400 -0.129 0.000 0.804 113 E CB 1.142 30.815 29.700 -0.045 0.000 1.110 113 E HN 0.032 nan 8.360 nan 0.000 0.394 114 F N 1.770 121.743 119.950 0.039 0.000 2.626 114 F HA 0.481 5.008 4.527 0.000 0.000 0.311 114 F C -0.457 175.299 175.800 -0.073 0.000 1.088 114 F CA -0.911 57.080 58.000 -0.015 0.000 0.949 114 F CB 2.155 41.133 39.000 -0.037 0.000 1.322 114 F HN 0.236 nan 8.300 nan 0.000 0.461 115 K N 0.847 121.292 120.400 0.075 0.000 2.482 115 K HA 0.622 4.942 4.320 0.000 0.000 0.251 115 K C -1.122 175.471 176.600 -0.011 0.000 0.936 115 K CA -0.772 55.448 56.287 -0.113 0.000 0.791 115 K CB 2.541 34.847 32.500 -0.323 0.000 1.213 115 K HN 0.666 nan 8.250 nan 0.000 0.428 116 T N 1.906 116.430 114.554 -0.049 0.000 2.906 116 T HA 0.522 4.872 4.350 0.000 0.000 0.295 116 T C -2.768 171.876 174.700 -0.094 0.000 1.061 116 T CA -2.401 59.678 62.100 -0.036 0.000 1.000 116 T CB 1.513 70.370 68.868 -0.018 0.000 1.103 116 T HN 0.109 nan 8.240 nan 0.000 0.486 117 P HA 0.152 nan 4.420 nan 0.000 0.269 117 P C -0.961 176.377 177.300 0.062 0.000 1.211 117 P CA -0.147 62.898 63.100 -0.092 0.000 0.781 117 P CB 0.130 31.811 31.700 -0.031 0.000 0.877 118 F N 2.288 122.243 119.950 0.009 0.000 2.456 118 F HA 0.272 4.799 4.527 0.000 0.000 0.358 118 F C 0.312 176.144 175.800 0.053 0.000 1.095 118 F CA 0.349 58.369 58.000 0.033 0.000 1.216 118 F CB 0.499 39.526 39.000 0.046 0.000 1.125 118 F HN 0.278 nan 8.300 nan 0.000 0.549 119 E N 3.729 123.462 120.200 -0.778 0.000 2.321 119 E HA 0.281 4.631 4.350 0.000 0.000 0.281 119 E C 0.375 176.516 176.600 -0.765 0.000 0.910 119 E CA -0.154 55.879 56.400 -0.611 0.000 0.770 119 E CB 1.820 31.390 29.700 -0.217 0.000 1.225 119 E HN 0.628 nan 8.360 nan 0.000 0.417 120 K N 2.965 123.004 120.400 -0.601 0.000 2.034 120 K HA -0.140 4.180 4.320 0.000 0.000 0.214 120 K C -0.982 175.484 176.600 -0.223 0.000 1.051 120 K CA 2.313 58.386 56.287 -0.357 0.000 0.931 120 K CB -1.810 30.622 32.500 -0.115 0.000 0.715 120 K HN 0.329 nan 8.250 nan 0.000 0.446 121 P HA -0.173 nan 4.420 nan 0.000 0.214 121 P C 1.623 178.852 177.300 -0.118 0.000 1.163 121 P CA 2.028 65.061 63.100 -0.110 0.000 0.889 121 P CB -0.350 31.296 31.700 -0.089 0.000 0.790 122 T N 0.054 114.517 114.554 -0.153 0.000 2.699 122 T HA -0.188 4.162 4.350 0.000 0.000 0.268 122 T C 1.682 176.318 174.700 -0.108 0.000 1.036 122 T CA 1.367 63.390 62.100 -0.127 0.000 1.147 122 T CB -0.939 67.847 68.868 -0.136 0.000 0.862 122 T HN 0.039 nan 8.240 nan 0.000 0.446 123 L N 0.950 122.083 121.223 -0.149 0.000 2.240 123 L HA 0.301 4.641 4.340 0.000 0.000 0.211 123 L C 2.487 179.336 176.870 -0.035 0.000 1.106 123 L CA 1.342 56.140 54.840 -0.070 0.000 0.793 123 L CB -0.872 41.151 42.059 -0.060 0.000 0.927 123 L HN 0.188 nan 8.230 nan 0.000 0.446 124 A N -0.144 122.644 122.820 -0.054 0.000 1.858 124 A HA -0.197 4.123 4.320 0.000 0.000 0.216 124 A C 2.228 179.798 177.584 -0.024 0.000 1.190 124 A CA 1.859 53.879 52.037 -0.029 0.000 0.617 124 A CB -1.114 17.864 19.000 -0.036 0.000 0.827 124 A HN 0.487 nan 8.150 nan 0.000 0.443 125 L N -0.182 121.019 121.223 -0.038 0.000 1.997 125 L HA -0.205 4.135 4.340 0.000 0.000 0.216 125 L C 2.317 179.175 176.870 -0.020 0.000 1.074 125 L CA 2.122 56.942 54.840 -0.034 0.000 0.763 125 L CB -0.519 41.509 42.059 -0.051 0.000 0.890 125 L HN 0.400 nan 8.230 nan 0.000 0.434 126 L N -0.537 120.676 121.223 -0.017 0.000 2.131 126 L HA -0.171 4.169 4.340 0.000 0.000 0.210 126 L C 2.975 179.852 176.870 0.012 0.000 1.092 126 L CA 1.602 56.443 54.840 0.001 0.000 0.759 126 L CB -1.077 40.989 42.059 0.012 0.000 0.903 126 L HN 0.535 nan 8.230 nan 0.000 0.435 127 E N 0.458 120.665 120.200 0.012 0.000 2.046 127 E HA -0.249 4.102 4.350 0.000 0.000 0.190 127 E C 2.140 178.746 176.600 0.011 0.000 0.982 127 E CA 1.340 57.750 56.400 0.017 0.000 0.800 127 E CB -0.417 29.295 29.700 0.020 0.000 0.756 127 E HN 0.424 nan 8.360 nan 0.000 0.449 128 K N -0.398 120.004 120.400 0.004 0.000 2.034 128 K HA -0.102 4.218 4.320 0.000 0.000 0.214 128 K C 2.178 178.781 176.600 0.005 0.000 1.051 128 K CA 1.706 57.994 56.287 0.002 0.000 0.931 128 K CB -0.434 32.063 32.500 -0.004 0.000 0.715 128 K HN 0.380 nan 8.250 nan 0.000 0.446 129 L N 0.012 121.238 121.223 0.005 0.000 2.633 129 L HA -0.006 4.334 4.340 0.000 0.000 0.235 129 L C 1.044 177.922 176.870 0.015 0.000 1.163 129 L CA 0.552 55.397 54.840 0.009 0.000 0.859 129 L CB -0.461 41.603 42.059 0.009 0.000 0.973 129 L HN 0.542 nan 8.230 nan 0.000 0.451 130 G N 0.607 109.416 108.800 0.016 0.000 2.305 130 G HA2 -0.252 3.708 3.960 0.000 0.000 0.287 130 G HA3 -0.252 3.708 3.960 0.000 0.000 0.287 130 G C 0.107 175.022 174.900 0.026 0.000 1.036 130 G CA 0.199 45.311 45.100 0.019 0.000 0.887 130 G HN 0.150 nan 8.290 nan 0.000 0.505 131 V N -0.013 119.919 119.914 0.030 0.000 2.546 131 V HA 0.709 4.829 4.120 0.000 0.000 0.284 131 V C 0.980 177.104 176.094 0.050 0.000 1.050 131 V CA 0.337 62.662 62.300 0.042 0.000 0.981 131 V CB 1.236 33.086 31.823 0.045 0.000 0.990 131 V HN 1.002 nan 8.190 nan 0.000 0.474 132 Q N 3.363 123.198 119.800 0.057 0.000 2.289 132 Q HA 0.432 4.772 4.340 0.000 0.000 0.273 132 Q C -0.105 175.943 176.000 0.079 0.000 1.029 132 Q CA 0.071 55.910 55.803 0.060 0.000 0.896 132 Q CB -0.040 28.731 28.738 0.055 0.000 1.182 132 Q HN 1.089 nan 8.270 nan 0.000 0.385 133 N N -2.046 116.701 118.700 0.078 0.000 2.484 133 N HA 0.833 5.573 4.740 0.000 0.000 0.269 133 N C -0.797 174.768 175.510 0.091 0.000 1.237 133 N CA -0.274 52.837 53.050 0.100 0.000 0.838 133 N CB 1.648 40.197 38.487 0.104 0.000 1.593 133 N HN 0.802 nan 8.380 nan 0.000 0.485 134 R N 0.372 120.936 120.500 0.106 0.000 2.621 134 R HA 0.757 5.097 4.340 0.000 0.000 0.292 134 R C -0.986 175.374 176.300 0.099 0.000 0.969 134 R CA -0.834 55.307 56.100 0.068 0.000 0.887 134 R CB 0.600 30.906 30.300 0.009 0.000 1.180 134 R HN 0.537 nan 8.270 nan 0.000 0.450 135 V N 3.349 123.310 119.914 0.079 0.000 2.583 135 V HA 0.646 4.766 4.120 0.000 0.000 0.287 135 V C 0.206 176.299 176.094 -0.001 0.000 1.051 135 V CA -0.339 62.008 62.300 0.079 0.000 1.010 135 V CB 0.795 32.634 31.823 0.028 0.000 0.988 135 V HN 0.761 nan 8.190 nan 0.000 0.478 136 L N 2.892 124.128 121.223 0.022 0.000 2.505 136 L HA 0.398 4.738 4.340 0.000 0.000 0.259 136 L C -0.284 176.588 176.870 0.003 0.000 0.952 136 L CA -0.399 54.410 54.840 -0.052 0.000 0.840 136 L CB 2.375 44.298 42.059 -0.228 0.000 1.358 136 L HN 0.585 nan 8.230 nan 0.000 0.409 137 S N 1.483 117.167 115.700 -0.027 0.000 2.422 137 S HA 0.627 5.097 4.470 0.000 0.000 0.283 137 S C -0.193 174.411 174.600 0.006 0.000 1.163 137 S CA -0.050 58.146 58.200 -0.006 0.000 1.054 137 S CB -0.004 63.184 63.200 -0.021 0.000 0.967 137 S HN 0.738 nan 8.310 nan 0.000 0.499 138 S N 4.042 119.763 115.700 0.035 0.000 2.800 138 S HA 0.547 5.017 4.470 0.000 0.000 0.293 138 S C -1.415 173.184 174.600 -0.001 0.000 1.209 138 S CA -1.031 57.193 58.200 0.041 0.000 0.884 138 S CB 1.125 64.419 63.200 0.156 0.000 1.244 138 S HN 0.631 nan 8.310 nan 0.000 0.540 139 K N 1.139 121.519 120.400 -0.033 0.000 2.483 139 K HA 0.503 4.823 4.320 0.000 0.000 0.256 139 K C -1.417 175.072 176.600 -0.186 0.000 0.961 139 K CA -0.686 55.555 56.287 -0.077 0.000 0.873 139 K CB 0.609 33.081 32.500 -0.046 0.000 1.107 139 K HN 0.646 nan 8.250 nan 0.000 0.432 140 L N 3.990 125.026 121.223 -0.312 0.000 2.454 140 L HA 0.145 4.485 4.340 0.000 0.000 0.284 140 L C 0.162 176.832 176.870 -0.334 0.000 1.139 140 L CA -0.461 54.001 54.840 -0.629 0.000 0.911 140 L CB 0.022 41.323 42.059 -1.263 0.000 1.262 140 L HN 0.531 nan 8.230 nan 0.000 0.453 141 D N 1.169 121.464 120.400 -0.175 0.000 2.351 141 D HA 0.078 4.718 4.640 0.000 0.000 0.251 141 D C 1.092 177.511 176.300 0.198 0.000 1.137 141 D CA 0.120 54.135 54.000 0.025 0.000 0.879 141 D CB 1.552 42.373 40.800 0.035 0.000 1.181 141 D HN 0.373 nan 8.370 nan 0.000 0.448 142 S N 3.133 118.962 115.700 0.216 0.000 2.374 142 S HA -0.255 4.215 4.470 0.000 0.000 0.227 142 S C 1.632 176.362 174.600 0.218 0.000 1.037 142 S CA 1.533 59.892 58.200 0.266 0.000 1.024 142 S CB -0.198 63.109 63.200 0.177 0.000 0.861 142 S HN 0.695 nan 8.310 nan 0.000 0.456 143 K N 1.101 121.595 120.400 0.157 0.000 2.442 143 K HA -0.016 4.304 4.320 0.000 0.000 0.198 143 K C 1.089 177.785 176.600 0.160 0.000 1.044 143 K CA 1.368 57.730 56.287 0.124 0.000 0.948 143 K CB -0.104 32.444 32.500 0.080 0.000 0.762 143 K HN 0.268 nan 8.250 nan 0.000 0.472 144 E N 0.713 121.059 120.200 0.242 0.000 2.501 144 E HA 0.126 4.476 4.350 0.000 0.000 0.200 144 E C -0.282 176.514 176.600 0.327 0.000 1.016 144 E CA -0.379 56.217 56.400 0.326 0.000 0.921 144 E CB 0.557 30.444 29.700 0.310 0.000 1.034 144 E HN 0.186 nan 8.360 nan 0.000 0.468 145 R N 0.841 121.409 120.500 0.113 0.000 2.679 145 R HA 0.164 4.504 4.340 0.000 0.000 0.269 145 R C -0.402 175.797 176.300 -0.168 0.000 1.076 145 R CA -0.241 55.641 56.100 -0.364 0.000 1.160 145 R CB 0.482 30.558 30.300 -0.374 0.000 1.054 145 R HN 0.061 nan 8.270 nan 0.000 0.507 146 L N 4.597 125.625 121.223 -0.326 0.000 2.260 146 L HA 0.087 4.427 4.340 0.000 0.000 0.289 146 L C 1.891 178.694 176.870 -0.113 0.000 1.057 146 L CA -0.054 54.673 54.840 -0.188 0.000 0.811 146 L CB 1.060 42.952 42.059 -0.279 0.000 1.184 146 L HN 1.019 nan 8.230 nan 0.000 0.429 147 T N 0.820 115.359 114.554 -0.026 0.000 2.481 147 T HA -0.275 4.076 4.350 0.000 0.000 0.252 147 T C 0.994 175.684 174.700 -0.018 0.000 1.242 147 T CA 1.457 63.552 62.100 -0.009 0.000 1.170 147 T CB -0.470 68.409 68.868 0.019 0.000 0.860 147 T HN 0.515 nan 8.240 nan 0.000 0.422 148 V N 1.132 121.039 119.914 -0.013 0.000 6.559 148 V HA -0.183 3.937 4.120 0.000 0.000 0.350 148 V C 0.790 176.890 176.094 0.010 0.000 0.427 148 V CA 0.173 62.472 62.300 -0.001 0.000 0.706 148 V CB -2.999 28.825 31.823 0.001 0.000 0.281 148 V HN 0.894 nan 8.190 nan 0.000 1.130 149 S N 0.000 115.707 115.700 0.012 0.000 2.498 149 S HA 0.000 4.470 4.470 0.000 0.000 0.327 149 S CA 0.000 58.209 58.200 0.014 0.000 1.107 149 S CB 0.000 63.209 63.200 0.016 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517