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 1hbr_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHWTAEEKQL ITGLWGKVNV AECGAEALAR LLIVYPWTQR FFASFGNLSS DATA SEQUENCE PTAILGNPMV RAHGKKVLTS FGDAVKNLDN IKNTFSQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGDIL IIVLAAHFSK DFTPECQAAW QKLVRVVAHA LARK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.886 176.094 -0.346 0.000 1.182 1 V CA 0.000 62.090 62.300 -0.351 0.000 1.235 1 V CB 0.000 31.728 31.823 -0.158 0.000 1.184 2 H N -0.318 118.508 119.070 -0.406 0.000 2.638 2 H HA 0.508 5.070 4.556 0.010 0.000 0.303 2 H C -1.119 174.046 175.328 -0.272 0.000 1.034 2 H CA -0.979 54.928 56.048 -0.234 0.000 1.225 2 H CB 0.588 30.265 29.762 -0.142 0.000 1.394 2 H HN 0.497 nan 8.280 nan 0.000 0.477 3 W N 4.087 125.351 121.300 -0.059 0.000 2.331 3 W HA 0.344 5.010 4.660 0.010 0.000 0.306 3 W C 0.763 177.247 176.519 -0.057 0.000 1.162 3 W CA -0.624 56.679 57.345 -0.070 0.000 1.232 3 W CB 1.042 30.453 29.460 -0.082 0.000 1.235 3 W HN 0.746 nan 8.180 nan 0.000 0.479 4 T N -0.011 114.670 114.554 0.211 0.000 2.899 4 T HA 0.456 4.812 4.350 0.010 0.000 0.284 4 T C 1.174 175.928 174.700 0.091 0.000 1.004 4 T CA -0.180 61.983 62.100 0.106 0.000 1.043 4 T CB 1.729 70.632 68.868 0.060 0.000 1.013 4 T HN 0.517 nan 8.240 nan 0.000 0.518 5 A N 1.448 124.297 122.820 0.048 0.000 1.908 5 A HA -0.087 4.239 4.320 0.010 0.000 0.218 5 A C 2.139 179.733 177.584 0.017 0.000 1.181 5 A CA 1.917 53.969 52.037 0.024 0.000 0.627 5 A CB -1.073 17.937 19.000 0.016 0.000 0.818 5 A HN 0.942 nan 8.150 nan 0.000 0.445 6 E N 0.161 120.375 120.200 0.024 0.000 2.051 6 E HA -0.167 4.189 4.350 0.010 0.000 0.192 6 E C 1.953 178.564 176.600 0.018 0.000 0.991 6 E CA 1.609 58.020 56.400 0.018 0.000 0.799 6 E CB -0.290 29.421 29.700 0.018 0.000 0.748 6 E HN 0.771 nan 8.360 nan 0.000 0.449 7 E N 0.770 120.997 120.200 0.045 0.000 2.017 7 E HA -0.180 4.176 4.350 0.010 0.000 0.193 7 E C 1.994 178.565 176.600 -0.048 0.000 0.997 7 E CA 1.180 57.614 56.400 0.056 0.000 0.804 7 E CB -0.089 29.745 29.700 0.224 0.000 0.757 7 E HN 0.143 nan 8.360 nan 0.000 0.448 8 K N 0.141 120.497 120.400 -0.072 0.000 2.113 8 K HA -0.267 4.060 4.320 0.010 0.000 0.208 8 K C 2.622 179.149 176.600 -0.122 0.000 1.047 8 K CA 1.813 57.987 56.287 -0.189 0.000 0.928 8 K CB -0.387 32.021 32.500 -0.153 0.000 0.716 8 K HN 0.192 nan 8.250 nan 0.000 0.446 9 Q N 1.268 121.036 119.800 -0.053 0.000 1.993 9 Q HA -0.139 4.207 4.340 0.010 0.000 0.202 9 Q C 2.176 178.176 176.000 0.000 0.000 0.984 9 Q CA 1.640 57.432 55.803 -0.019 0.000 0.837 9 Q CB -0.914 nan 28.738 nan 0.000 0.902 9 Q HN 0.139 nan 8.270 nan 0.000 0.423 10 L N 0.370 121.596 121.223 0.004 0.000 2.081 10 L HA -0.155 4.192 4.340 0.010 0.000 0.212 10 L C 2.518 179.454 176.870 0.111 0.000 1.080 10 L CA 1.737 56.606 54.840 0.050 0.000 0.754 10 L CB -0.614 41.470 42.059 0.042 0.000 0.893 10 L HN 0.539 nan 8.230 nan 0.000 0.433 11 I N -1.793 118.746 120.570 -0.052 0.000 2.162 11 I HA -0.269 3.907 4.170 0.010 0.000 0.238 11 I C 2.269 178.439 176.117 0.088 0.000 1.076 11 I CA 1.500 62.690 61.300 -0.184 0.000 1.353 11 I CB -0.679 36.962 38.000 -0.599 0.000 1.063 11 I HN 0.207 nan 8.210 nan 0.000 0.408 12 T N 0.683 115.242 114.554 0.007 0.000 2.652 12 T HA -0.147 4.209 4.350 0.010 0.000 0.267 12 T C 1.921 176.737 174.700 0.194 0.000 1.039 12 T CA 1.594 63.757 62.100 0.105 0.000 1.153 12 T CB -0.928 67.954 68.868 0.022 0.000 0.863 12 T HN 0.583 nan 8.240 nan 0.000 0.428 13 G N 1.396 110.273 108.800 0.128 0.000 2.514 13 G HA2 -0.208 3.758 3.960 0.010 0.000 0.217 13 G HA3 -0.208 3.758 3.960 0.010 0.000 0.217 13 G C 1.519 176.493 174.900 0.123 0.000 1.198 13 G CA 0.656 45.822 45.100 0.109 0.000 0.780 13 G HN 0.430 nan 8.290 nan 0.000 0.565 14 L N -0.720 120.590 121.223 0.145 0.000 2.046 14 L HA -0.063 4.283 4.340 0.010 0.000 0.208 14 L C 2.638 179.578 176.870 0.117 0.000 1.077 14 L CA 1.290 56.130 54.840 -0.001 0.000 0.747 14 L CB -0.315 41.747 42.059 0.005 0.000 0.896 14 L HN 0.572 nan 8.230 nan 0.000 0.432 15 W N 0.833 122.253 121.300 0.200 0.000 2.321 15 W HA -0.225 4.441 4.660 0.009 0.000 0.306 15 W C 1.897 178.499 176.519 0.138 0.000 1.217 15 W CA 1.483 58.962 57.345 0.223 0.000 1.257 15 W CB -0.356 29.258 29.460 0.257 0.000 1.145 15 W HN 0.264 nan 8.180 nan 0.000 0.509 16 G N 0.634 109.485 108.800 0.085 0.000 2.499 16 G HA2 -0.288 3.678 3.960 0.010 0.000 0.221 16 G HA3 -0.288 3.678 3.960 0.010 0.000 0.221 16 G C 1.413 176.277 174.900 -0.061 0.000 1.109 16 G CA 0.877 45.963 45.100 -0.023 0.000 0.749 16 G HN 0.326 nan 8.290 nan 0.000 0.568 17 K N -0.245 120.162 120.400 0.011 0.000 2.358 17 K HA 0.259 4.585 4.320 0.010 0.000 0.197 17 K C -0.038 176.629 176.600 0.112 0.000 1.025 17 K CA -0.330 56.022 56.287 0.109 0.000 1.104 17 K CB 1.319 34.009 32.500 0.316 0.000 0.855 17 K HN 0.106 nan 8.250 nan 0.000 0.531 18 V N 2.802 122.674 119.914 -0.070 0.000 2.555 18 V HA -0.000 4.126 4.120 0.010 0.000 0.286 18 V C 0.415 176.334 176.094 -0.290 0.000 1.044 18 V CA -0.590 61.598 62.300 -0.187 0.000 1.026 18 V CB 0.918 32.450 31.823 -0.484 0.000 0.981 18 V HN 0.267 nan 8.190 nan 0.000 0.480 19 N N 4.597 123.165 118.700 -0.220 0.000 2.719 19 N HA 0.093 4.840 4.740 0.010 0.000 0.243 19 N C 0.987 176.387 175.510 -0.182 0.000 1.104 19 N CA -0.000 52.943 53.050 -0.178 0.000 0.981 19 N CB 1.253 39.665 38.487 -0.126 0.000 1.290 19 N HN 0.453 nan 8.380 nan 0.000 0.513 20 V N 3.257 123.051 119.914 -0.199 0.000 2.252 20 V HA -0.366 3.760 4.120 0.010 0.000 0.255 20 V C 2.396 178.457 176.094 -0.055 0.000 1.071 20 V CA 2.576 64.808 62.300 -0.115 0.000 1.050 20 V CB -0.947 30.849 31.823 -0.045 0.000 0.654 20 V HN 0.716 nan 8.190 nan 0.000 0.448 21 A N -1.305 121.484 122.820 -0.051 0.000 1.902 21 A HA -0.205 4.121 4.320 0.010 0.000 0.217 21 A C 2.297 179.854 177.584 -0.045 0.000 1.181 21 A CA 1.750 53.767 52.037 -0.033 0.000 0.623 21 A CB -0.421 18.562 19.000 -0.028 0.000 0.818 21 A HN 0.525 nan 8.150 nan 0.000 0.443 22 E N -0.524 119.639 120.200 -0.063 0.000 2.076 22 E HA -0.104 4.252 4.350 0.010 0.000 0.190 22 E C 2.151 178.694 176.600 -0.095 0.000 0.979 22 E CA 1.117 57.485 56.400 -0.053 0.000 0.807 22 E CB -0.310 29.373 29.700 -0.029 0.000 0.761 22 E HN 0.617 nan 8.360 nan 0.000 0.454 23 C N -0.177 119.012 119.300 -0.185 0.000 2.457 23 C HA 0.031 4.497 4.460 0.010 0.000 0.278 23 C C 2.630 177.520 174.990 -0.166 0.000 1.309 23 C CA 0.730 59.566 59.018 -0.303 0.000 1.735 23 C CB -1.123 26.379 27.740 -0.396 0.000 1.992 23 C HN 0.528 nan 8.230 nan 0.000 0.493 24 G N 0.662 109.409 108.800 -0.089 0.000 2.418 24 G HA2 -0.074 3.892 3.960 0.010 0.000 0.217 24 G HA3 -0.074 3.892 3.960 0.010 0.000 0.217 24 G C 1.866 176.746 174.900 -0.033 0.000 1.158 24 G CA 1.084 46.165 45.100 -0.032 0.000 0.771 24 G HN 0.600 nan 8.290 nan 0.000 0.545 25 A N 0.315 123.113 122.820 -0.036 0.000 1.930 25 A HA 0.036 4.362 4.320 0.010 0.000 0.217 25 A C 2.195 179.760 177.584 -0.032 0.000 1.175 25 A CA 1.747 53.769 52.037 -0.025 0.000 0.627 25 A CB -0.279 18.708 19.000 -0.021 0.000 0.815 25 A HN 0.360 nan 8.150 nan 0.000 0.443 26 E N -0.284 119.887 120.200 -0.049 0.000 2.107 26 E HA -0.084 4.272 4.350 0.010 0.000 0.191 26 E C 2.385 178.953 176.600 -0.054 0.000 0.982 26 E CA 0.911 57.284 56.400 -0.045 0.000 0.809 26 E CB -0.225 29.450 29.700 -0.041 0.000 0.756 26 E HN 0.567 nan 8.360 nan 0.000 0.459 27 A N 1.906 124.686 122.820 -0.067 0.000 1.845 27 A HA -0.167 4.159 4.320 0.010 0.000 0.215 27 A C 2.215 179.790 177.584 -0.015 0.000 1.195 27 A CA 0.952 52.960 52.037 -0.048 0.000 0.616 27 A CB -0.820 18.149 19.000 -0.052 0.000 0.832 27 A HN 0.237 nan 8.150 nan 0.000 0.443 28 L N -0.576 120.641 121.223 -0.010 0.000 2.042 28 L HA -0.207 4.139 4.340 0.010 0.000 0.210 28 L C 2.874 179.725 176.870 -0.032 0.000 1.076 28 L CA 2.159 56.993 54.840 -0.011 0.000 0.749 28 L CB -1.094 40.950 42.059 -0.026 0.000 0.893 28 L HN 0.467 nan 8.230 nan 0.000 0.432 29 A N -0.025 122.777 122.820 -0.032 0.000 1.877 29 A HA -0.244 4.083 4.320 0.010 0.000 0.216 29 A C 2.275 179.831 177.584 -0.047 0.000 1.186 29 A CA 1.620 53.637 52.037 -0.034 0.000 0.620 29 A CB -0.522 18.462 19.000 -0.027 0.000 0.822 29 A HN 0.423 nan 8.150 nan 0.000 0.443 30 R N -1.142 119.326 120.500 -0.054 0.000 2.096 30 R HA -0.118 4.228 4.340 0.010 0.000 0.235 30 R C 2.113 178.343 176.300 -0.117 0.000 1.127 30 R CA 1.339 57.387 56.100 -0.086 0.000 0.968 30 R CB -0.599 29.653 30.300 -0.079 0.000 0.861 30 R HN 0.502 nan 8.270 nan 0.000 0.440 31 L N 1.276 122.469 121.223 -0.050 0.000 1.989 31 L HA -0.179 4.167 4.340 0.010 0.000 0.211 31 L C 1.937 178.773 176.870 -0.055 0.000 1.071 31 L CA 1.779 56.619 54.840 -0.000 0.000 0.749 31 L CB -0.485 41.627 42.059 0.088 0.000 0.890 31 L HN 0.135 nan 8.230 nan 0.000 0.431 32 L N -0.746 120.456 121.223 -0.034 0.000 2.191 32 L HA -0.189 4.157 4.340 0.010 0.000 0.212 32 L C 2.518 179.344 176.870 -0.073 0.000 1.103 32 L CA 1.697 56.521 54.840 -0.027 0.000 0.769 32 L CB -0.605 41.456 42.059 0.003 0.000 0.908 32 L HN 0.490 nan 8.230 nan 0.000 0.438 33 I N -1.570 118.937 120.570 -0.104 0.000 2.867 33 I HA -0.087 4.089 4.170 0.010 0.000 0.265 33 I C 2.016 178.018 176.117 -0.193 0.000 1.162 33 I CA 0.601 61.834 61.300 -0.113 0.000 1.471 33 I CB 0.389 38.341 38.000 -0.081 0.000 1.123 33 I HN -0.096 nan 8.210 nan 0.000 0.440 34 V N 0.661 120.374 119.914 -0.334 0.000 2.788 34 V HA -0.063 4.063 4.120 0.010 0.000 0.251 34 V C 0.103 175.753 176.094 -0.741 0.000 1.068 34 V CA 0.981 62.943 62.300 -0.563 0.000 1.090 34 V CB -0.620 30.742 31.823 -0.769 0.000 0.710 34 V HN 0.393 nan 8.190 nan 0.000 0.467 35 Y N -0.807 119.278 120.300 -0.357 0.000 2.748 35 Y HA 0.407 4.962 4.550 0.008 0.000 0.359 35 Y C -1.916 173.515 175.900 -0.782 0.000 1.030 35 Y CA -3.464 54.118 58.100 -0.863 0.000 1.169 35 Y CB 0.391 38.209 38.460 -1.069 0.000 1.127 35 Y HN 0.151 nan 8.280 nan 0.000 0.644 36 P HA -0.225 nan 4.420 nan 0.000 0.217 36 P C 1.433 178.756 177.300 0.038 0.000 1.151 36 P CA 2.182 65.246 63.100 -0.059 0.000 0.849 36 P CB -0.049 31.684 31.700 0.057 0.000 0.787 37 W N 0.202 121.601 121.300 0.165 0.000 2.359 37 W HA -0.173 4.492 4.660 0.007 0.000 0.275 37 W C 1.525 178.180 176.519 0.227 0.000 1.217 37 W CA 1.730 59.168 57.345 0.154 0.000 1.196 37 W CB -2.653 26.885 29.460 0.130 0.000 1.129 37 W HN -0.028 nan 8.180 nan 0.000 0.566 38 T N -1.840 112.704 114.554 -0.016 0.000 3.035 38 T HA -0.137 4.219 4.350 0.010 0.000 0.268 38 T C 1.543 176.465 174.700 0.371 0.000 1.109 38 T CA 1.426 63.668 62.100 0.236 0.000 1.119 38 T CB -0.515 68.382 68.868 0.049 0.000 0.900 38 T HN 0.478 nan 8.240 nan 0.000 0.503 39 Q N 1.200 121.146 119.800 0.244 0.000 2.226 39 Q HA -0.107 4.239 4.340 0.010 0.000 0.204 39 Q C 2.520 178.629 176.000 0.183 0.000 0.975 39 Q CA 1.390 57.334 55.803 0.236 0.000 0.866 39 Q CB -0.299 28.525 28.738 0.143 0.000 0.915 39 Q HN 0.773 nan 8.270 nan 0.000 0.440 40 R N -0.270 120.306 120.500 0.127 0.000 2.241 40 R HA -0.123 4.223 4.340 0.010 0.000 0.224 40 R C 1.073 177.249 176.300 -0.208 0.000 1.101 40 R CA 1.333 57.402 56.100 -0.053 0.000 0.995 40 R CB -0.305 29.917 30.300 -0.130 0.000 0.870 40 R HN 0.158 nan 8.270 nan 0.000 0.463 41 F N -0.470 119.382 119.950 -0.163 0.000 2.743 41 F HA 0.206 4.738 4.527 0.010 0.000 0.297 41 F C 0.469 175.848 175.800 -0.702 0.000 1.131 41 F CA 0.228 57.974 58.000 -0.423 0.000 1.426 41 F CB 0.374 39.024 39.000 -0.584 0.000 1.116 41 F HN -0.087 nan 8.300 nan 0.000 0.583 42 F N -0.979 118.925 119.950 -0.078 0.000 2.850 42 F HA 0.439 4.972 4.527 0.010 0.000 0.329 42 F C 1.548 177.217 175.800 -0.218 0.000 1.182 42 F CA -0.627 57.122 58.000 -0.418 0.000 1.270 42 F CB -0.654 37.957 39.000 -0.649 0.000 0.979 42 F HN -0.082 nan 8.300 nan 0.000 0.506 43 A N 0.068 122.906 122.820 0.031 0.000 1.933 43 A HA -0.194 4.132 4.320 0.010 0.000 0.218 43 A C 2.318 179.988 177.584 0.143 0.000 1.175 43 A CA 2.047 54.130 52.037 0.077 0.000 0.628 43 A CB -0.845 18.171 19.000 0.027 0.000 0.814 43 A HN 0.377 nan 8.150 nan 0.000 0.444 44 S N -1.464 114.337 115.700 0.168 0.000 2.595 44 S HA 0.008 4.484 4.470 0.010 0.000 0.235 44 S C 1.083 175.950 174.600 0.444 0.000 0.974 44 S CA 0.623 58.972 58.200 0.250 0.000 0.942 44 S CB -0.608 62.726 63.200 0.223 0.000 0.766 44 S HN 0.325 nan 8.310 nan 0.000 0.536 45 F N 2.135 122.146 119.950 0.102 0.000 2.664 45 F HA 0.410 4.943 4.527 0.010 0.000 0.296 45 F C 2.011 177.842 175.800 0.052 0.000 1.125 45 F CA -0.395 57.651 58.000 0.077 0.000 1.444 45 F CB -0.466 38.587 39.000 0.088 0.000 1.114 45 F HN 0.476 nan 8.300 nan 0.000 0.576 46 G N 0.371 109.312 108.800 0.235 0.000 2.936 46 G HA2 -0.263 3.703 3.960 0.010 0.000 0.237 46 G HA3 -0.263 3.703 3.960 0.010 0.000 0.237 46 G C -0.010 174.958 174.900 0.114 0.000 1.403 46 G CA -0.220 44.960 45.100 0.134 0.000 1.011 46 G HN 0.286 nan 8.290 nan 0.000 0.568 47 N N 1.210 119.963 118.700 0.088 0.000 2.408 47 N HA 0.519 5.265 4.740 0.010 0.000 0.257 47 N C 0.142 175.699 175.510 0.080 0.000 1.064 47 N CA -0.171 52.921 53.050 0.070 0.000 0.952 47 N CB 0.046 38.561 38.487 0.046 0.000 1.093 47 N HN 0.444 nan 8.380 nan 0.000 0.490 48 L N 3.294 124.563 121.223 0.077 0.000 3.320 48 L HA 0.120 4.466 4.340 0.010 0.000 0.331 48 L C 1.256 178.158 176.870 0.054 0.000 1.306 48 L CA -0.170 54.714 54.840 0.073 0.000 0.892 48 L CB 0.553 42.670 42.059 0.098 0.000 1.337 48 L HN 0.502 nan 8.230 nan 0.000 0.604 49 S N -1.564 114.162 115.700 0.044 0.000 2.496 49 S HA 0.098 4.574 4.470 0.010 0.000 0.224 49 S C 0.811 175.427 174.600 0.026 0.000 0.996 49 S CA 0.282 58.503 58.200 0.035 0.000 0.927 49 S CB 0.086 63.305 63.200 0.031 0.000 0.774 49 S HN 0.459 nan 8.310 nan 0.000 0.524 50 S N -0.072 115.641 115.700 0.022 0.000 2.579 50 S HA 0.539 5.015 4.470 0.010 0.000 0.272 50 S C -2.739 171.865 174.600 0.007 0.000 1.141 50 S CA -1.270 56.937 58.200 0.012 0.000 0.843 50 S CB 1.565 64.770 63.200 0.009 0.000 1.122 50 S HN -0.029 nan 8.310 nan 0.000 0.468 51 P HA -0.086 nan 4.420 nan 0.000 0.218 51 P C 1.256 178.551 177.300 -0.008 0.000 1.148 51 P CA 1.559 64.652 63.100 -0.011 0.000 0.822 51 P CB -0.544 31.144 31.700 -0.020 0.000 0.784 52 T N 0.462 115.013 114.554 -0.005 0.000 2.701 52 T HA -0.065 4.291 4.350 0.010 0.000 0.263 52 T C 2.202 176.903 174.700 0.001 0.000 1.040 52 T CA 1.657 63.755 62.100 -0.004 0.000 1.147 52 T CB -1.026 67.840 68.868 -0.003 0.000 0.865 52 T HN 0.075 nan 8.240 nan 0.000 0.426 53 A N 1.171 123.996 122.820 0.008 0.000 1.933 53 A HA -0.011 4.315 4.320 0.010 0.000 0.218 53 A C 2.340 179.936 177.584 0.020 0.000 1.175 53 A CA 1.226 53.272 52.037 0.015 0.000 0.628 53 A CB -0.868 18.145 19.000 0.023 0.000 0.814 53 A HN 0.534 nan 8.150 nan 0.000 0.444 54 I N -0.644 119.938 120.570 0.020 0.000 2.202 54 I HA -0.191 3.985 4.170 0.010 0.000 0.242 54 I C 2.278 178.402 176.117 0.012 0.000 1.091 54 I CA 0.646 61.961 61.300 0.024 0.000 1.368 54 I CB -0.272 37.736 38.000 0.015 0.000 1.058 54 I HN 0.209 nan 8.210 nan 0.000 0.410 55 L N 0.708 121.930 121.223 -0.000 0.000 2.083 55 L HA -0.113 4.233 4.340 0.010 0.000 0.209 55 L C 2.443 179.309 176.870 -0.007 0.000 1.083 55 L CA 2.151 56.986 54.840 -0.008 0.000 0.752 55 L CB -1.787 40.264 42.059 -0.013 0.000 0.899 55 L HN 0.287 nan 8.230 nan 0.000 0.433 56 G N -1.148 107.649 108.800 -0.004 0.000 2.683 56 G HA2 -0.162 3.804 3.960 0.010 0.000 0.213 56 G HA3 -0.162 3.804 3.960 0.010 0.000 0.213 56 G C 0.891 175.786 174.900 -0.008 0.000 1.142 56 G CA -0.253 44.843 45.100 -0.007 0.000 0.793 56 G HN 0.337 nan 8.290 nan 0.000 0.534 57 N N 1.372 120.072 118.700 0.001 0.000 2.414 57 N HA 0.054 4.800 4.740 0.010 0.000 0.268 57 N C -1.449 174.042 175.510 -0.032 0.000 1.286 57 N CA -1.110 51.938 53.050 -0.002 0.000 0.896 57 N CB 1.703 40.210 38.487 0.033 0.000 1.093 57 N HN -0.070 nan 8.380 nan 0.000 0.480 58 P HA -0.115 nan 4.420 nan 0.000 0.216 58 P C 1.437 178.657 177.300 -0.134 0.000 1.153 58 P CA 1.595 64.650 63.100 -0.076 0.000 0.858 58 P CB 0.214 31.870 31.700 -0.072 0.000 0.789 59 M N -1.763 117.692 119.600 -0.242 0.000 2.254 59 M HA -0.095 4.391 4.480 0.010 0.000 0.265 59 M C 1.886 177.940 176.300 -0.410 0.000 1.066 59 M CA 1.201 56.193 55.300 -0.515 0.000 1.123 59 M CB -0.553 31.442 32.600 -1.010 0.000 1.388 59 M HN -0.200 nan 8.290 nan 0.000 0.425 60 V N 0.506 120.349 119.914 -0.118 0.000 2.261 60 V HA -0.279 3.847 4.120 0.010 0.000 0.246 60 V C 2.293 178.418 176.094 0.051 0.000 1.047 60 V CA 1.870 64.231 62.300 0.100 0.000 1.015 60 V CB -0.694 31.176 31.823 0.080 0.000 0.642 60 V HN 0.438 nan 8.190 nan 0.000 0.446 61 R N 0.302 120.801 120.500 -0.001 0.000 2.083 61 R HA -0.175 4.172 4.340 0.010 0.000 0.237 61 R C 2.355 178.658 176.300 0.005 0.000 1.137 61 R CA 1.666 57.763 56.100 -0.005 0.000 0.951 61 R CB -0.678 29.610 30.300 -0.019 0.000 0.851 61 R HN 0.542 nan 8.270 nan 0.000 0.434 62 A N 0.219 123.034 122.820 -0.009 0.000 2.014 62 A HA -0.168 4.158 4.320 0.010 0.000 0.218 62 A C 1.858 179.493 177.584 0.085 0.000 1.163 62 A CA 1.378 53.421 52.037 0.010 0.000 0.652 62 A CB -0.467 18.515 19.000 -0.031 0.000 0.808 62 A HN 0.326 nan 8.150 nan 0.000 0.449 63 H N -0.245 118.827 119.070 0.002 0.000 2.343 63 H HA 0.064 4.626 4.556 0.010 0.000 0.303 63 H C 2.218 177.614 175.328 0.113 0.000 1.068 63 H CA 1.553 57.666 56.048 0.108 0.000 1.359 63 H CB -0.700 29.218 29.762 0.259 0.000 1.402 63 H HN 0.295 nan 8.280 nan 0.000 0.515 64 G N 0.807 109.608 108.800 0.001 0.000 2.469 64 G HA2 -0.367 3.599 3.960 0.010 0.000 0.219 64 G HA3 -0.367 3.599 3.960 0.010 0.000 0.219 64 G C 1.748 176.641 174.900 -0.010 0.000 1.150 64 G CA 1.030 46.104 45.100 -0.043 0.000 0.763 64 G HN 0.477 nan 8.290 nan 0.000 0.561 65 K N 0.506 120.914 120.400 0.014 0.000 2.097 65 K HA -0.077 4.249 4.320 0.010 0.000 0.206 65 K C 2.438 179.076 176.600 0.063 0.000 1.049 65 K CA 1.297 57.607 56.287 0.038 0.000 0.933 65 K CB -0.194 32.325 32.500 0.031 0.000 0.717 65 K HN 0.220 nan 8.250 nan 0.000 0.442 66 K N 0.283 120.709 120.400 0.044 0.000 2.097 66 K HA -0.091 4.235 4.320 0.010 0.000 0.205 66 K C 2.044 178.678 176.600 0.057 0.000 1.050 66 K CA 1.273 57.596 56.287 0.060 0.000 0.938 66 K CB 0.008 32.567 32.500 0.097 0.000 0.718 66 K HN 0.012 nan 8.250 nan 0.000 0.442 67 V N 1.898 121.812 119.914 -0.001 0.000 2.261 67 V HA -0.247 3.879 4.120 0.010 0.000 0.246 67 V C 2.269 178.544 176.094 0.302 0.000 1.047 67 V CA 1.548 63.905 62.300 0.095 0.000 1.015 67 V CB -0.335 31.519 31.823 0.051 0.000 0.642 67 V HN 0.321 nan 8.190 nan 0.000 0.446 68 L N -0.340 121.060 121.223 0.294 0.000 2.141 68 L HA -0.166 4.180 4.340 0.010 0.000 0.209 68 L C 2.583 179.746 176.870 0.489 0.000 1.094 68 L CA 1.700 56.800 54.840 0.435 0.000 0.763 68 L CB -0.487 41.743 42.059 0.284 0.000 0.908 68 L HN 0.425 nan 8.230 nan 0.000 0.437 69 T N -0.980 113.763 114.554 0.316 0.000 2.788 69 T HA -0.172 4.184 4.350 0.010 0.000 0.268 69 T C 2.034 176.859 174.700 0.209 0.000 1.044 69 T CA 1.606 63.873 62.100 0.279 0.000 1.139 69 T CB -0.173 68.792 68.868 0.162 0.000 0.867 69 T HN 0.583 nan 8.240 nan 0.000 0.454 70 S N 1.006 116.788 115.700 0.138 0.000 2.383 70 S HA -0.042 4.434 4.470 0.010 0.000 0.227 70 S C 1.793 176.445 174.600 0.087 0.000 1.026 70 S CA 0.623 58.819 58.200 -0.007 0.000 0.981 70 S CB -0.939 62.173 63.200 -0.146 0.000 0.818 70 S HN 0.369 nan 8.310 nan 0.000 0.472 71 F N 2.946 122.973 119.950 0.129 0.000 2.161 71 F HA 0.084 4.618 4.527 0.010 0.000 0.300 71 F C 2.735 178.355 175.800 -0.299 0.000 1.089 71 F CA 1.060 59.072 58.000 0.019 0.000 1.282 71 F CB -1.008 38.013 39.000 0.035 0.000 1.010 71 F HN 0.389 nan 8.300 nan 0.000 0.485 72 G N -0.778 107.937 108.800 -0.141 0.000 2.432 72 G HA2 -0.225 3.741 3.960 0.010 0.000 0.219 72 G HA3 -0.225 3.741 3.960 0.010 0.000 0.219 72 G C 1.413 176.200 174.900 -0.188 0.000 1.135 72 G CA 1.053 45.918 45.100 -0.393 0.000 0.767 72 G HN 0.250 nan 8.290 nan 0.000 0.550 73 D N 0.846 121.217 120.400 -0.049 0.000 2.178 73 D HA -0.003 4.643 4.640 0.010 0.000 0.202 73 D C 2.755 179.046 176.300 -0.015 0.000 0.974 73 D CA 1.024 55.001 54.000 -0.039 0.000 0.841 73 D CB -0.078 40.667 40.800 -0.092 0.000 0.953 73 D HN 0.342 nan 8.370 nan 0.000 0.478 74 A N 0.660 123.497 122.820 0.030 0.000 1.929 74 A HA -0.071 4.255 4.320 0.010 0.000 0.216 74 A C 2.477 179.922 177.584 -0.231 0.000 1.176 74 A CA 0.646 52.670 52.037 -0.022 0.000 0.628 74 A CB -0.547 18.395 19.000 -0.097 0.000 0.816 74 A HN 0.110 nan 8.150 nan 0.000 0.444 75 V N 0.166 119.864 119.914 -0.360 0.000 2.490 75 V HA -0.150 3.977 4.120 0.010 0.000 0.250 75 V C 1.272 177.171 176.094 -0.326 0.000 1.061 75 V CA 1.945 63.956 62.300 -0.481 0.000 1.064 75 V CB -0.574 30.771 31.823 -0.798 0.000 0.670 75 V HN 0.449 nan 8.190 nan 0.000 0.461 76 K N 0.190 120.460 120.400 -0.217 0.000 3.135 76 K HA 0.569 4.895 4.320 0.010 0.000 0.210 76 K C 0.325 176.864 176.600 -0.103 0.000 1.176 76 K CA 0.616 56.826 56.287 -0.129 0.000 1.064 76 K CB -0.062 32.403 32.500 -0.058 0.000 1.009 76 K HN 0.744 nan 8.250 nan 0.000 0.472 77 N N -0.143 118.477 118.700 -0.134 0.000 2.092 77 N HA 0.092 4.838 4.740 0.010 0.000 0.218 77 N C 1.041 176.483 175.510 -0.114 0.000 1.428 77 N CA 0.149 53.147 53.050 -0.086 0.000 0.961 77 N CB -0.922 37.545 38.487 -0.033 0.000 1.148 77 N HN 0.184 nan 8.380 nan 0.000 0.586 78 L N -0.016 121.064 121.223 -0.237 0.000 2.211 78 L HA -0.203 4.143 4.340 0.010 0.000 0.216 78 L C 1.092 177.895 176.870 -0.112 0.000 1.092 78 L CA 1.907 56.530 54.840 -0.362 0.000 0.767 78 L CB -0.012 41.544 42.059 -0.837 0.000 0.894 78 L HN 0.483 nan 8.230 nan 0.000 0.437 79 D N -1.182 119.192 120.400 -0.043 0.000 2.348 79 D HA -0.047 4.599 4.640 0.010 0.000 0.211 79 D C 0.788 177.124 176.300 0.061 0.000 0.998 79 D CA 0.601 54.646 54.000 0.076 0.000 0.873 79 D CB 0.077 40.904 40.800 0.045 0.000 0.925 79 D HN 0.192 nan 8.370 nan 0.000 0.524 80 N N 0.471 119.189 118.700 0.031 0.000 2.610 80 N HA 0.194 4.940 4.740 0.010 0.000 0.307 80 N C 0.949 176.490 175.510 0.051 0.000 1.813 80 N CA -0.094 52.977 53.050 0.035 0.000 0.901 80 N CB 0.148 38.647 38.487 0.020 0.000 1.354 80 N HN -0.030 nan 8.380 nan 0.000 0.491 81 I N 0.602 121.204 120.570 0.053 0.000 2.202 81 I HA -0.216 3.960 4.170 0.010 0.000 0.242 81 I C 2.657 178.833 176.117 0.099 0.000 1.091 81 I CA 1.336 62.670 61.300 0.056 0.000 1.368 81 I CB -0.240 37.730 38.000 -0.050 0.000 1.058 81 I HN 0.375 nan 8.210 nan 0.000 0.410 82 K N 1.168 121.598 120.400 0.050 0.000 2.034 82 K HA -0.280 4.046 4.320 0.010 0.000 0.214 82 K C 1.689 178.341 176.600 0.087 0.000 1.051 82 K CA 2.471 58.790 56.287 0.054 0.000 0.931 82 K CB -1.619 30.901 32.500 0.034 0.000 0.715 82 K HN 0.399 nan 8.250 nan 0.000 0.446 83 N N 0.042 118.784 118.700 0.069 0.000 2.149 83 N HA -0.091 4.655 4.740 0.010 0.000 0.188 83 N C 2.018 177.564 175.510 0.060 0.000 1.019 83 N CA 1.910 54.992 53.050 0.052 0.000 0.857 83 N CB -0.732 37.775 38.487 0.033 0.000 0.997 83 N HN 0.586 nan 8.380 nan 0.000 0.426 84 T N -0.294 114.322 114.554 0.104 0.000 2.867 84 T HA -0.019 4.337 4.350 0.010 0.000 0.268 84 T C 0.706 175.396 174.700 -0.016 0.000 1.057 84 T CA 0.884 63.026 62.100 0.069 0.000 1.136 84 T CB -0.211 68.753 68.868 0.161 0.000 0.874 84 T HN 0.168 nan 8.240 nan 0.000 0.466 85 F N 1.224 121.129 119.950 -0.074 0.000 2.647 85 F HA 0.273 4.807 4.527 0.011 0.000 0.300 85 F C 2.163 177.926 175.800 -0.062 0.000 1.106 85 F CA -0.737 57.209 58.000 -0.091 0.000 1.313 85 F CB -0.417 38.495 39.000 -0.146 0.000 1.007 85 F HN 0.110 nan 8.300 nan 0.000 0.536 86 S N 0.139 115.891 115.700 0.086 0.000 2.354 86 S HA -0.301 4.175 4.470 0.010 0.000 0.219 86 S C 2.328 176.948 174.600 0.034 0.000 1.035 86 S CA 1.679 59.910 58.200 0.052 0.000 1.037 86 S CB -1.036 62.183 63.200 0.031 0.000 0.956 86 S HN 0.403 nan 8.310 nan 0.000 0.428 87 Q N 1.488 121.290 119.800 0.004 0.000 2.077 87 Q HA 0.045 4.392 4.340 0.010 0.000 0.206 87 Q C 2.430 178.439 176.000 0.015 0.000 0.989 87 Q CA 1.944 57.745 55.803 -0.003 0.000 0.853 87 Q CB -1.457 27.263 28.738 -0.030 0.000 0.907 87 Q HN 0.741 nan 8.270 nan 0.000 0.418 88 L N 0.482 121.714 121.223 0.014 0.000 2.187 88 L HA -0.166 4.180 4.340 0.010 0.000 0.213 88 L C 2.875 179.866 176.870 0.201 0.000 1.100 88 L CA 1.373 56.273 54.840 0.101 0.000 0.765 88 L CB -0.284 41.806 42.059 0.052 0.000 0.904 88 L HN 0.569 nan 8.230 nan 0.000 0.437 89 S N -0.137 115.630 115.700 0.112 0.000 2.345 89 S HA -0.207 4.269 4.470 0.010 0.000 0.220 89 S C 1.805 176.473 174.600 0.114 0.000 1.031 89 S CA 1.468 59.727 58.200 0.100 0.000 0.996 89 S CB -0.066 63.173 63.200 0.066 0.000 0.882 89 S HN 0.441 nan 8.310 nan 0.000 0.445 90 E N 0.448 120.689 120.200 0.069 0.000 2.070 90 E HA -0.212 4.144 4.350 0.010 0.000 0.197 90 E C 2.114 178.728 176.600 0.023 0.000 1.004 90 E CA 1.552 57.976 56.400 0.040 0.000 0.805 90 E CB -0.388 29.323 29.700 0.018 0.000 0.744 90 E HN 0.443 nan 8.360 nan 0.000 0.451 91 L N 0.667 121.895 121.223 0.009 0.000 1.970 91 L HA -0.223 4.123 4.340 0.010 0.000 0.212 91 L C 2.055 178.869 176.870 -0.094 0.000 1.071 91 L CA 2.115 56.912 54.840 -0.072 0.000 0.751 91 L CB -0.507 41.473 42.059 -0.132 0.000 0.889 91 L HN 0.106 nan 8.230 nan 0.000 0.432 92 H N -2.000 117.107 119.070 0.062 0.000 2.423 92 H HA -0.094 4.468 4.556 0.010 0.000 0.297 92 H C 2.187 177.614 175.328 0.165 0.000 1.075 92 H CA 1.783 57.919 56.048 0.145 0.000 1.342 92 H CB -0.273 29.627 29.762 0.229 0.000 1.395 92 H HN 0.425 nan 8.280 nan 0.000 0.530 93 C N -0.196 119.245 119.300 0.234 0.000 2.611 93 C HA -0.005 4.461 4.460 0.010 0.000 0.283 93 C C 2.159 177.161 174.990 0.021 0.000 1.340 93 C CA 0.428 59.549 59.018 0.172 0.000 1.716 93 C CB -0.049 27.797 27.740 0.178 0.000 2.134 93 C HN 0.580 nan 8.230 nan 0.000 0.526 94 D N 1.017 121.400 120.400 -0.028 0.000 2.107 94 D HA -0.099 4.547 4.640 0.010 0.000 0.204 94 D C 2.019 178.131 176.300 -0.314 0.000 0.978 94 D CA 1.127 55.058 54.000 -0.115 0.000 0.852 94 D CB -0.580 40.199 40.800 -0.035 0.000 1.008 94 D HN 0.433 nan 8.370 nan 0.000 0.458 95 K N 0.242 120.525 120.400 -0.194 0.000 2.057 95 K HA -0.039 4.287 4.320 0.010 0.000 0.207 95 K C 1.904 178.363 176.600 -0.234 0.000 1.049 95 K CA 1.054 57.228 56.287 -0.188 0.000 0.931 95 K CB -0.058 32.380 32.500 -0.105 0.000 0.714 95 K HN 0.082 nan 8.250 nan 0.000 0.440 96 L N -1.078 120.036 121.223 -0.182 0.000 2.515 96 L HA 0.108 4.454 4.340 0.010 0.000 0.223 96 L C -0.003 176.948 176.870 0.134 0.000 1.079 96 L CA -0.153 54.671 54.840 -0.027 0.000 0.857 96 L CB 0.029 42.104 42.059 0.027 0.000 1.050 96 L HN 0.331 nan 8.230 nan 0.000 0.476 97 H N -0.752 118.418 119.070 0.167 0.000 2.839 97 H HA -0.103 4.459 4.556 0.010 0.000 0.298 97 H C -0.219 175.238 175.328 0.215 0.000 1.224 97 H CA 0.157 56.305 56.048 0.166 0.000 1.144 97 H CB -2.127 27.712 29.762 0.128 0.000 1.372 97 H HN 0.017 nan 8.280 nan 0.000 0.408 98 V N 1.551 121.593 119.914 0.213 0.000 2.439 98 V HA -0.004 4.122 4.120 0.010 0.000 0.271 98 V C 1.288 177.240 176.094 -0.238 0.000 1.040 98 V CA -0.201 62.041 62.300 -0.098 0.000 1.002 98 V CB 1.348 33.062 31.823 -0.182 0.000 1.000 98 V HN 0.318 nan 8.190 nan 0.000 0.477 99 D N 6.999 127.289 120.400 -0.182 0.000 2.458 99 D HA 0.041 4.687 4.640 0.010 0.000 0.243 99 D C -1.558 174.405 176.300 -0.561 0.000 1.146 99 D CA -1.195 52.668 54.000 -0.229 0.000 0.877 99 D CB 1.981 42.715 40.800 -0.109 0.000 1.176 99 D HN 0.255 nan 8.370 nan 0.000 0.461 100 P HA -0.160 nan 4.420 nan 0.000 0.218 100 P C 0.959 178.084 177.300 -0.291 0.000 1.148 100 P CA 0.950 63.740 63.100 -0.517 0.000 0.822 100 P CB 0.258 31.920 31.700 -0.064 0.000 0.784 101 E N 0.283 120.374 120.200 -0.183 0.000 2.209 101 E HA -0.216 4.140 4.350 0.010 0.000 0.196 101 E C 1.414 177.973 176.600 -0.069 0.000 0.993 101 E CA 1.709 58.062 56.400 -0.078 0.000 0.819 101 E CB -1.057 28.602 29.700 -0.069 0.000 0.745 101 E HN 0.301 nan 8.360 nan 0.000 0.477 102 N N -1.061 117.539 118.700 -0.166 0.000 2.270 102 N HA -0.067 4.679 4.740 0.010 0.000 0.181 102 N C 1.186 176.712 175.510 0.028 0.000 1.016 102 N CA 1.077 54.078 53.050 -0.083 0.000 0.870 102 N CB -0.191 38.213 38.487 -0.139 0.000 0.979 102 N HN 0.110 nan 8.380 nan 0.000 0.431 103 F N 1.468 121.436 119.950 0.030 0.000 2.095 103 F HA -0.074 4.459 4.527 0.010 0.000 0.298 103 F C 2.479 178.325 175.800 0.076 0.000 1.104 103 F CA 0.877 58.897 58.000 0.034 0.000 1.232 103 F CB -0.852 38.153 39.000 0.008 0.000 0.987 103 F HN 0.044 nan 8.300 nan 0.000 0.475 104 R N 1.014 121.666 120.500 0.252 0.000 2.096 104 R HA -0.154 4.193 4.340 0.010 0.000 0.235 104 R C 2.121 178.509 176.300 0.146 0.000 1.127 104 R CA 1.350 57.558 56.100 0.180 0.000 0.968 104 R CB -0.652 29.729 30.300 0.135 0.000 0.861 104 R HN 0.332 nan 8.270 nan 0.000 0.440 105 L N 0.871 122.154 121.223 0.101 0.000 2.083 105 L HA -0.193 4.153 4.340 0.010 0.000 0.209 105 L C 2.561 179.546 176.870 0.191 0.000 1.083 105 L CA 0.676 55.562 54.840 0.076 0.000 0.752 105 L CB -0.445 41.535 42.059 -0.131 0.000 0.899 105 L HN 0.261 nan 8.230 nan 0.000 0.433 106 L N 0.129 121.473 121.223 0.201 0.000 2.056 106 L HA -0.027 4.319 4.340 0.010 0.000 0.207 106 L C 2.347 179.329 176.870 0.187 0.000 1.078 106 L CA 2.008 56.976 54.840 0.213 0.000 0.749 106 L CB -1.059 41.150 42.059 0.250 0.000 0.901 106 L HN 0.104 nan 8.230 nan 0.000 0.433 107 G N -1.035 107.891 108.800 0.211 0.000 2.440 107 G HA2 -0.292 3.674 3.960 0.010 0.000 0.218 107 G HA3 -0.292 3.674 3.960 0.010 0.000 0.218 107 G C 1.251 176.232 174.900 0.136 0.000 1.154 107 G CA 0.903 46.115 45.100 0.186 0.000 0.767 107 G HN 0.410 nan 8.290 nan 0.000 0.552 108 D N 0.445 120.933 120.400 0.148 0.000 2.123 108 D HA -0.072 4.575 4.640 0.010 0.000 0.196 108 D C 2.466 178.832 176.300 0.110 0.000 0.992 108 D CA 0.465 54.548 54.000 0.138 0.000 0.833 108 D CB -0.193 40.700 40.800 0.156 0.000 0.954 108 D HN 0.364 nan 8.370 nan 0.000 0.455 109 I N 0.156 120.795 120.570 0.115 0.000 2.252 109 I HA -0.224 3.952 4.170 0.010 0.000 0.245 109 I C 2.234 178.345 176.117 -0.010 0.000 1.102 109 I CA 0.409 61.745 61.300 0.060 0.000 1.385 109 I CB -0.057 37.987 38.000 0.074 0.000 1.064 109 I HN 0.028 nan 8.210 nan 0.000 0.414 110 L N 0.825 122.033 121.223 -0.025 0.000 2.042 110 L HA -0.235 4.111 4.340 0.010 0.000 0.210 110 L C 2.298 179.075 176.870 -0.156 0.000 1.076 110 L CA 1.940 56.704 54.840 -0.127 0.000 0.749 110 L CB -0.565 41.370 42.059 -0.207 0.000 0.893 110 L HN 0.112 nan 8.230 nan 0.000 0.432 111 I N -0.192 120.348 120.570 -0.050 0.000 2.208 111 I HA -0.309 3.868 4.170 0.010 0.000 0.245 111 I C 2.607 178.647 176.117 -0.127 0.000 1.097 111 I CA 1.613 62.902 61.300 -0.018 0.000 1.363 111 I CB -0.982 37.120 38.000 0.171 0.000 1.051 111 I HN 0.314 nan 8.210 nan 0.000 0.413 112 I N -0.120 120.416 120.570 -0.056 0.000 2.394 112 I HA -0.210 3.966 4.170 0.010 0.000 0.251 112 I C 2.555 178.599 176.117 -0.121 0.000 1.136 112 I CA 0.719 61.983 61.300 -0.059 0.000 1.425 112 I CB -0.289 37.706 38.000 -0.009 0.000 1.079 112 I HN -0.001 nan 8.210 nan 0.000 0.425 113 V N 1.189 121.007 119.914 -0.160 0.000 2.307 113 V HA -0.242 3.884 4.120 0.010 0.000 0.245 113 V C 2.406 178.340 176.094 -0.267 0.000 1.045 113 V CA 1.585 63.773 62.300 -0.186 0.000 1.024 113 V CB -0.374 31.297 31.823 -0.252 0.000 0.651 113 V HN 0.352 nan 8.190 nan 0.000 0.449 114 L N 0.103 121.068 121.223 -0.430 0.000 2.079 114 L HA -0.194 4.152 4.340 0.010 0.000 0.210 114 L C 2.679 179.209 176.870 -0.566 0.000 1.081 114 L CA 1.630 56.155 54.840 -0.525 0.000 0.752 114 L CB -0.837 40.666 42.059 -0.926 0.000 0.896 114 L HN 0.391 nan 8.230 nan 0.000 0.433 115 A N -0.028 122.354 122.820 -0.730 0.000 1.930 115 A HA -0.059 4.267 4.320 0.010 0.000 0.217 115 A C 2.478 180.004 177.584 -0.097 0.000 1.175 115 A CA 1.482 53.265 52.037 -0.423 0.000 0.627 115 A CB -0.507 18.403 19.000 -0.149 0.000 0.815 115 A HN 0.386 nan 8.150 nan 0.000 0.443 116 A N -1.434 121.350 122.820 -0.060 0.000 2.066 116 A HA -0.007 4.319 4.320 0.010 0.000 0.218 116 A C 1.755 179.277 177.584 -0.104 0.000 1.157 116 A CA 1.513 53.530 52.037 -0.034 0.000 0.670 116 A CB -0.595 18.402 19.000 -0.006 0.000 0.804 116 A HN 0.616 nan 8.150 nan 0.000 0.453 117 H N -3.165 115.757 119.070 -0.247 0.000 2.592 117 H HA 0.308 4.870 4.556 0.010 0.000 0.265 117 H C 0.372 175.324 175.328 -0.626 0.000 0.955 117 H CA 0.641 56.434 56.048 -0.426 0.000 1.175 117 H CB 0.176 29.619 29.762 -0.531 0.000 1.433 117 H HN 0.539 nan 8.280 nan 0.000 0.537 118 F N -1.505 118.414 119.950 -0.052 0.000 2.798 118 F HA 0.201 4.734 4.527 0.009 0.000 0.328 118 F C 1.480 177.295 175.800 0.024 0.000 1.098 118 F CA 0.451 58.441 58.000 -0.017 0.000 1.172 118 F CB 0.446 39.444 39.000 -0.004 0.000 1.072 118 F HN 0.002 nan 8.300 nan 0.000 0.555 119 S N 1.155 116.943 115.700 0.146 0.000 3.917 119 S HA -0.436 4.041 4.470 0.010 0.000 0.601 119 S C 1.857 176.568 174.600 0.184 0.000 2.206 119 S CA 2.121 60.394 58.200 0.120 0.000 4.167 119 S CB -1.029 62.203 63.200 0.054 0.000 0.372 119 S HN 0.429 nan 8.310 nan 0.000 0.766 120 K N 0.856 121.333 120.400 0.128 0.000 2.218 120 K HA -0.154 4.172 4.320 0.010 0.000 0.205 120 K C 1.576 178.256 176.600 0.133 0.000 1.046 120 K CA 1.880 58.236 56.287 0.115 0.000 0.933 120 K CB -0.469 32.076 32.500 0.074 0.000 0.728 120 K HN 0.513 nan 8.250 nan 0.000 0.454 121 D N -0.204 120.301 120.400 0.174 0.000 2.310 121 D HA -0.108 4.538 4.640 0.010 0.000 0.212 121 D C -0.012 176.396 176.300 0.181 0.000 0.965 121 D CA 0.648 54.747 54.000 0.165 0.000 0.879 121 D CB 0.009 40.933 40.800 0.208 0.000 0.921 121 D HN 0.033 nan 8.370 nan 0.000 0.510 122 F N 2.116 122.098 119.950 0.054 0.000 2.605 122 F HA 0.160 4.692 4.527 0.009 0.000 0.352 122 F C 0.645 176.464 175.800 0.032 0.000 1.236 122 F CA -0.864 57.145 58.000 0.015 0.000 1.267 122 F CB -0.775 38.246 39.000 0.035 0.000 1.632 122 F HN -0.243 nan 8.300 nan 0.000 0.639 123 T N 2.328 116.807 114.554 -0.125 0.000 2.813 123 T HA 0.206 4.562 4.350 0.010 0.000 0.297 123 T C -1.668 172.900 174.700 -0.220 0.000 1.036 123 T CA -1.463 60.568 62.100 -0.115 0.000 1.044 123 T CB 1.158 69.990 68.868 -0.060 0.000 0.993 123 T HN 0.206 nan 8.240 nan 0.000 0.535 124 P HA -0.066 nan 4.420 nan 0.000 0.218 124 P C 1.224 178.451 177.300 -0.121 0.000 1.148 124 P CA 0.976 64.008 63.100 -0.112 0.000 0.822 124 P CB 0.054 31.725 31.700 -0.049 0.000 0.784 125 E N -1.498 118.644 120.200 -0.097 0.000 2.106 125 E HA -0.134 4.222 4.350 0.010 0.000 0.192 125 E C 2.085 178.632 176.600 -0.087 0.000 0.984 125 E CA 0.796 57.155 56.400 -0.068 0.000 0.806 125 E CB -1.421 28.255 29.700 -0.040 0.000 0.750 125 E HN 0.207 nan 8.360 nan 0.000 0.458 126 C N 0.519 119.722 119.300 -0.160 0.000 2.453 126 C HA -0.105 4.361 4.460 0.010 0.000 0.277 126 C C 2.688 177.520 174.990 -0.263 0.000 1.262 126 C CA 1.207 60.123 59.018 -0.169 0.000 1.718 126 C CB -0.766 26.813 27.740 -0.268 0.000 2.031 126 C HN 0.506 nan 8.230 nan 0.000 0.480 127 Q N 0.370 119.803 119.800 -0.612 0.000 2.061 127 Q HA -0.174 4.172 4.340 0.010 0.000 0.204 127 Q C 2.293 178.270 176.000 -0.037 0.000 0.984 127 Q CA 2.164 57.681 55.803 -0.477 0.000 0.846 127 Q CB -0.340 28.183 28.738 -0.360 0.000 0.902 127 Q HN 0.715 nan 8.270 nan 0.000 0.421 128 A N 0.683 123.474 122.820 -0.049 0.000 1.940 128 A HA -0.146 4.180 4.320 0.010 0.000 0.219 128 A C 2.252 179.863 177.584 0.044 0.000 1.176 128 A CA 1.822 53.863 52.037 0.007 0.000 0.631 128 A CB -0.922 18.069 19.000 -0.015 0.000 0.814 128 A HN 0.585 nan 8.150 nan 0.000 0.446 129 A N -1.813 121.037 122.820 0.050 0.000 1.929 129 A HA -0.074 4.252 4.320 0.010 0.000 0.216 129 A C 1.938 179.542 177.584 0.033 0.000 1.176 129 A CA 1.263 53.334 52.037 0.057 0.000 0.628 129 A CB -0.739 18.270 19.000 0.016 0.000 0.816 129 A HN 0.716 nan 8.150 nan 0.000 0.444 130 W N -0.570 120.777 121.300 0.077 0.000 2.409 130 W HA -0.044 4.621 4.660 0.010 0.000 0.299 130 W C 2.503 179.097 176.519 0.125 0.000 1.203 130 W CA 1.480 58.901 57.345 0.126 0.000 1.298 130 W CB -0.303 29.285 29.460 0.214 0.000 1.127 130 W HN 0.390 nan 8.180 nan 0.000 0.528 131 Q N 1.009 120.986 119.800 0.295 0.000 2.170 131 Q HA -0.216 4.130 4.340 0.010 0.000 0.203 131 Q C 2.106 178.172 176.000 0.110 0.000 0.976 131 Q CA 1.902 57.820 55.803 0.192 0.000 0.858 131 Q CB -0.245 28.576 28.738 0.139 0.000 0.907 131 Q HN 0.241 nan 8.270 nan 0.000 0.433 132 K N -0.677 119.773 120.400 0.083 0.000 2.031 132 K HA -0.143 4.183 4.320 0.010 0.000 0.205 132 K C 1.904 178.550 176.600 0.077 0.000 1.049 132 K CA 1.094 57.387 56.287 0.009 0.000 0.939 132 K CB -0.249 32.222 32.500 -0.048 0.000 0.717 132 K HN 0.284 nan 8.250 nan 0.000 0.438 133 L N 1.321 122.661 121.223 0.195 0.000 2.012 133 L HA -0.166 4.180 4.340 0.010 0.000 0.210 133 L C 2.071 179.015 176.870 0.122 0.000 1.073 133 L CA 1.473 56.421 54.840 0.180 0.000 0.748 133 L CB -0.527 41.455 42.059 -0.128 0.000 0.891 133 L HN 0.023 nan 8.230 nan 0.000 0.431 134 V N -0.035 119.985 119.914 0.176 0.000 2.287 134 V HA -0.325 3.802 4.120 0.010 0.000 0.248 134 V C 2.833 178.982 176.094 0.093 0.000 1.053 134 V CA 2.231 64.666 62.300 0.226 0.000 1.027 134 V CB -0.670 31.293 31.823 0.233 0.000 0.646 134 V HN 0.530 nan 8.190 nan 0.000 0.447 135 R N -0.399 120.108 120.500 0.011 0.000 2.081 135 R HA -0.139 4.207 4.340 0.010 0.000 0.235 135 R C 2.205 178.350 176.300 -0.258 0.000 1.131 135 R CA 1.746 57.763 56.100 -0.138 0.000 0.960 135 R CB -0.293 29.893 30.300 -0.190 0.000 0.856 135 R HN 0.421 nan 8.270 nan 0.000 0.436 136 V N 0.259 120.072 119.914 -0.167 0.000 2.343 136 V HA -0.209 3.917 4.120 0.010 0.000 0.247 136 V C 2.324 178.322 176.094 -0.160 0.000 1.051 136 V CA 1.534 63.747 62.300 -0.145 0.000 1.036 136 V CB -0.179 31.628 31.823 -0.027 0.000 0.654 136 V HN 0.187 nan 8.190 nan 0.000 0.451 137 V N 0.281 120.066 119.914 -0.216 0.000 2.515 137 V HA -0.192 3.934 4.120 0.010 0.000 0.250 137 V C 2.653 178.537 176.094 -0.351 0.000 1.058 137 V CA 1.765 63.776 62.300 -0.480 0.000 1.064 137 V CB -1.041 30.422 31.823 -0.600 0.000 0.675 137 V HN 0.550 nan 8.190 nan 0.000 0.461 138 A N -0.782 121.966 122.820 -0.120 0.000 1.930 138 A HA -0.221 4.105 4.320 0.010 0.000 0.217 138 A C 2.048 179.724 177.584 0.154 0.000 1.175 138 A CA 1.792 53.844 52.037 0.025 0.000 0.627 138 A CB -0.676 18.442 19.000 0.196 0.000 0.815 138 A HN 0.623 nan 8.150 nan 0.000 0.443 139 H N -0.384 118.647 119.070 -0.065 0.000 2.462 139 H HA 0.196 4.758 4.556 0.010 0.000 0.292 139 H C 2.344 177.631 175.328 -0.069 0.000 1.049 139 H CA 0.757 56.783 56.048 -0.038 0.000 1.334 139 H CB -0.387 29.354 29.762 -0.037 0.000 1.404 139 H HN 0.490 nan 8.280 nan 0.000 0.544 140 A N 0.328 123.137 122.820 -0.020 0.000 1.968 140 A HA -0.031 4.295 4.320 0.010 0.000 0.217 140 A C 2.291 179.837 177.584 -0.064 0.000 1.169 140 A CA 0.810 52.804 52.037 -0.072 0.000 0.638 140 A CB -0.539 18.341 19.000 -0.201 0.000 0.812 140 A HN 0.344 nan 8.150 nan 0.000 0.446 141 L N -1.227 119.900 121.223 -0.160 0.000 2.341 141 L HA 0.025 4.371 4.340 0.010 0.000 0.214 141 L C 2.047 178.871 176.870 -0.076 0.000 1.115 141 L CA 0.707 55.405 54.840 -0.236 0.000 0.820 141 L CB -0.155 41.463 42.059 -0.735 0.000 0.944 141 L HN 0.396 nan 8.230 nan 0.000 0.452 142 A N -0.229 122.611 122.820 0.033 0.000 2.797 142 A HA 0.330 4.656 4.320 0.010 0.000 0.287 142 A C 1.914 179.531 177.584 0.054 0.000 1.369 142 A CA 0.335 52.455 52.037 0.139 0.000 0.968 142 A CB -0.513 18.580 19.000 0.155 0.000 1.069 142 A HN 0.320 nan 8.150 nan 0.000 0.571 143 R N -0.524 120.002 120.500 0.043 0.000 2.140 143 R HA 0.498 4.844 4.340 0.010 0.000 0.213 143 R C 1.053 177.377 176.300 0.040 0.000 1.059 143 R CA 2.086 58.204 56.100 0.029 0.000 1.000 143 R CB -0.805 29.511 30.300 0.026 0.000 0.910 143 R HN 1.303 nan 8.270 nan 0.000 0.455 144 K N 0.000 120.435 120.400 0.059 0.000 2.780 144 K HA 0.000 4.326 4.320 0.010 0.000 0.191 144 K CA 0.000 nan 56.287 nan 0.000 0.838 144 K CB 0.000 nan 32.500 nan 0.000 1.064 144 K HN 0.000 nan 8.250 nan 0.000 0.543