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 3cxc_1_O DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA KGHQKGAGSR KGKAGARQNS KEDWESRIRA DATA SEQUENCE QRTKLRELRD EGTLSSSQYR DLYDKAGGGE FDSVADLERY IDA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.701 174.700 0.001 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 1 T CB 0.000 68.859 68.868 -0.014 0.000 0.612 2 D N 1.566 121.969 120.400 0.006 0.000 2.358 2 D HA 0.370 5.010 4.640 -0.000 0.000 0.253 2 D C 0.460 176.780 176.300 0.032 0.000 1.288 2 D CA -0.824 53.185 54.000 0.016 0.000 0.950 2 D CB 0.607 41.413 40.800 0.011 0.000 1.197 2 D HN 0.601 nan 8.370 nan 0.000 0.550 3 L N 2.391 123.651 121.223 0.062 0.000 2.629 3 L HA 0.085 4.425 4.340 -0.000 0.000 0.230 3 L C 2.098 179.062 176.870 0.156 0.000 1.151 3 L CA 0.060 54.975 54.840 0.126 0.000 0.924 3 L CB -0.278 41.917 42.059 0.228 0.000 1.137 3 L HN 0.304 nan 8.230 nan 0.000 0.457 4 S N 0.731 116.477 115.700 0.077 0.000 2.383 4 S HA -0.232 4.238 4.470 -0.000 0.000 0.229 4 S C 2.195 176.829 174.600 0.057 0.000 1.030 4 S CA 1.048 59.276 58.200 0.047 0.000 1.002 4 S CB -0.238 62.973 63.200 0.019 0.000 0.829 4 S HN 0.420 nan 8.310 nan 0.000 0.467 5 A N 1.528 124.382 122.820 0.058 0.000 1.898 5 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 5 A C 2.319 179.950 177.584 0.079 0.000 1.181 5 A CA 1.619 53.686 52.037 0.051 0.000 0.620 5 A CB -0.868 18.152 19.000 0.034 0.000 0.819 5 A HN 0.520 nan 8.150 nan 0.000 0.442 6 Q N 0.019 119.890 119.800 0.119 0.000 2.084 6 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 6 Q C 2.098 178.280 176.000 0.304 0.000 0.978 6 Q CA 1.548 57.453 55.803 0.171 0.000 0.844 6 Q CB -0.162 28.646 28.738 0.115 0.000 0.898 6 Q HN 0.428 nan 8.270 nan 0.000 0.426 7 K N 0.370 120.952 120.400 0.303 0.000 2.044 7 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 7 K C 2.040 178.668 176.600 0.046 0.000 1.049 7 K CA 1.515 57.840 56.287 0.063 0.000 0.927 7 K CB -0.313 32.118 32.500 -0.115 0.000 0.713 7 K HN 0.209 nan 8.250 nan 0.000 0.443 8 R N 0.879 121.408 120.500 0.049 0.000 2.081 8 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 8 R C 2.447 178.777 176.300 0.050 0.000 1.131 8 R CA 1.053 57.173 56.100 0.033 0.000 0.960 8 R CB -0.190 30.126 30.300 0.027 0.000 0.856 8 R HN 0.106 nan 8.270 nan 0.000 0.436 9 L N 0.192 121.459 121.223 0.073 0.000 2.027 9 L HA -0.081 4.259 4.340 -0.000 0.000 0.206 9 L C 2.780 179.701 176.870 0.085 0.000 1.074 9 L CA 1.222 56.103 54.840 0.068 0.000 0.745 9 L CB -0.624 41.472 42.059 0.063 0.000 0.898 9 L HN 0.324 nan 8.230 nan 0.000 0.433 10 A N 0.260 123.165 122.820 0.141 0.000 1.883 10 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 10 A C 2.528 180.172 177.584 0.101 0.000 1.186 10 A CA 1.944 54.079 52.037 0.163 0.000 0.624 10 A CB -0.821 18.376 19.000 0.328 0.000 0.822 10 A HN 0.422 nan 8.150 nan 0.000 0.444 11 A N -0.407 122.454 122.820 0.068 0.000 1.940 11 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 11 A C 1.822 179.427 177.584 0.035 0.000 1.176 11 A CA 2.327 54.386 52.037 0.036 0.000 0.631 11 A CB -0.694 18.312 19.000 0.011 0.000 0.814 11 A HN 0.665 nan 8.150 nan 0.000 0.446 12 D N -1.424 118.998 120.400 0.038 0.000 2.162 12 D HA -0.078 4.562 4.640 -0.000 0.000 0.205 12 D C 1.820 178.139 176.300 0.033 0.000 0.964 12 D CA 1.156 55.174 54.000 0.030 0.000 0.847 12 D CB -0.024 40.792 40.800 0.027 0.000 0.988 12 D HN 0.115 nan 8.370 nan 0.000 0.480 13 V N 0.343 120.281 119.914 0.041 0.000 2.343 13 V HA -0.133 3.987 4.120 -0.000 0.000 0.247 13 V C 2.033 178.152 176.094 0.041 0.000 1.051 13 V CA 1.467 63.791 62.300 0.039 0.000 1.036 13 V CB -0.380 31.469 31.823 0.044 0.000 0.654 13 V HN 0.326 nan 8.190 nan 0.000 0.451 14 L N -0.117 121.136 121.223 0.051 0.000 2.395 14 L HA 0.085 4.425 4.340 -0.000 0.000 0.218 14 L C 1.057 177.949 176.870 0.037 0.000 1.130 14 L CA 1.129 56.000 54.840 0.050 0.000 0.826 14 L CB -0.371 41.728 42.059 0.067 0.000 0.941 14 L HN 0.465 nan 8.230 nan 0.000 0.451 15 D N 0.938 121.357 120.400 0.032 0.000 2.956 15 D HA -0.156 4.484 4.640 -0.000 0.000 0.240 15 D C -0.949 175.364 176.300 0.022 0.000 1.141 15 D CA 0.257 54.271 54.000 0.024 0.000 0.820 15 D CB -0.578 40.234 40.800 0.020 0.000 0.988 15 D HN -0.009 nan 8.370 nan 0.000 0.417 16 V N -0.284 119.643 119.914 0.022 0.000 3.206 16 V HA 0.735 4.855 4.120 -0.000 0.000 0.305 16 V C 1.081 177.181 176.094 0.010 0.000 1.257 16 V CA -0.564 61.746 62.300 0.017 0.000 1.057 16 V CB 2.037 33.874 31.823 0.024 0.000 1.075 16 V HN 0.346 nan 8.190 nan 0.000 0.443 17 G N 0.278 109.081 108.800 0.005 0.000 2.406 17 G HA2 0.302 4.262 3.960 -0.000 0.000 0.251 17 G HA3 0.302 4.262 3.960 -0.000 0.000 0.251 17 G C 0.576 175.469 174.900 -0.012 0.000 1.271 17 G CA -0.194 44.905 45.100 -0.002 0.000 0.859 17 G HN 0.838 nan 8.290 nan 0.000 0.540 18 K N 1.682 122.070 120.400 -0.020 0.000 2.107 18 K HA -0.200 4.120 4.320 -0.000 0.000 0.211 18 K C 1.956 178.518 176.600 -0.063 0.000 1.049 18 K CA 1.678 57.938 56.287 -0.045 0.000 0.927 18 K CB -0.011 32.463 32.500 -0.044 0.000 0.714 18 K HN 0.468 nan 8.250 nan 0.000 0.452 19 N N 0.622 119.298 118.700 -0.041 0.000 2.519 19 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 19 N C 1.317 176.813 175.510 -0.022 0.000 1.062 19 N CA 0.887 53.915 53.050 -0.037 0.000 0.910 19 N CB 0.085 38.560 38.487 -0.021 0.000 0.958 19 N HN 0.282 nan 8.380 nan 0.000 0.445 20 R N 0.322 120.814 120.500 -0.014 0.000 2.282 20 R HA 0.086 4.426 4.340 -0.000 0.000 0.195 20 R C 0.570 176.890 176.300 0.033 0.000 0.909 20 R CA -0.102 56.006 56.100 0.013 0.000 1.039 20 R CB 0.454 30.763 30.300 0.015 0.000 1.015 20 R HN 0.009 nan 8.270 nan 0.000 0.513 21 V N -0.752 119.154 119.914 -0.013 0.000 2.655 21 V HA 0.118 4.238 4.120 -0.000 0.000 0.300 21 V C -0.658 175.421 176.094 -0.026 0.000 1.044 21 V CA -0.637 61.657 62.300 -0.010 0.000 1.095 21 V CB 0.552 32.311 31.823 -0.107 0.000 0.952 21 V HN 0.250 nan 8.190 nan 0.000 0.485 22 W N 6.333 127.591 121.300 -0.071 0.000 2.587 22 W HA 0.754 5.414 4.660 0.000 0.000 0.324 22 W C -1.585 175.071 176.519 0.228 0.000 1.040 22 W CA -1.290 56.046 57.345 -0.014 0.000 1.222 22 W CB 1.775 31.252 29.460 0.029 0.000 1.381 22 W HN 0.533 nan 8.180 nan 0.000 0.483 23 F N 5.569 125.053 119.950 -0.777 0.000 2.458 23 F HA 0.219 4.745 4.527 -0.000 0.000 0.336 23 F C 0.574 175.516 175.800 -1.429 0.000 1.114 23 F CA -1.865 55.667 58.000 -0.779 0.000 0.987 23 F CB 1.085 39.840 39.000 -0.408 0.000 1.130 23 F HN 0.330 nan 8.300 nan 0.000 0.458 24 N N 5.443 123.498 118.700 -1.075 0.000 2.434 24 N HA 0.032 4.772 4.740 -0.000 0.000 0.268 24 N C -1.850 173.429 175.510 -0.386 0.000 1.256 24 N CA -0.987 51.541 53.050 -0.870 0.000 0.914 24 N CB 1.269 39.623 38.487 -0.222 0.000 1.088 24 N HN 0.205 nan 8.380 nan 0.000 0.478 25 P HA -0.144 nan 4.420 nan 0.000 0.218 25 P C 0.179 177.441 177.300 -0.063 0.000 1.146 25 P CA 1.457 64.491 63.100 -0.111 0.000 0.820 25 P CB 0.283 31.973 31.700 -0.018 0.000 0.778 26 E N -1.250 118.924 120.200 -0.044 0.000 2.447 26 E HA 0.059 4.409 4.350 -0.000 0.000 0.195 26 E C 1.072 177.645 176.600 -0.045 0.000 1.028 26 E CA 0.203 56.589 56.400 -0.023 0.000 0.876 26 E CB 0.040 29.747 29.700 0.011 0.000 0.885 26 E HN 0.296 nan 8.360 nan 0.000 0.500 27 R N 0.953 121.404 120.500 -0.081 0.000 2.696 27 R HA 0.175 4.515 4.340 -0.000 0.000 0.355 27 R C 1.106 177.325 176.300 -0.134 0.000 1.138 27 R CA -0.071 55.971 56.100 -0.097 0.000 1.059 27 R CB 0.298 30.538 30.300 -0.100 0.000 1.380 27 R HN 0.182 nan 8.270 nan 0.000 0.578 28 Q N 0.378 120.111 119.800 -0.112 0.000 2.030 28 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 28 Q C 2.147 178.085 176.000 -0.103 0.000 0.986 28 Q CA 1.822 57.559 55.803 -0.110 0.000 0.843 28 Q CB -0.222 28.478 28.738 -0.064 0.000 0.904 28 Q HN 0.486 nan 8.270 nan 0.000 0.420 29 G N 1.851 110.606 108.800 -0.074 0.000 2.529 29 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.219 29 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.219 29 G C 1.049 175.905 174.900 -0.075 0.000 1.177 29 G CA 1.428 46.491 45.100 -0.061 0.000 0.773 29 G HN 0.294 nan 8.290 nan 0.000 0.573 30 D N 0.542 120.891 120.400 -0.085 0.000 2.097 30 D HA -0.073 4.567 4.640 -0.000 0.000 0.195 30 D C 2.622 178.846 176.300 -0.127 0.000 0.989 30 D CA 0.803 54.749 54.000 -0.090 0.000 0.827 30 D CB -0.143 40.607 40.800 -0.084 0.000 0.966 30 D HN 0.373 nan 8.370 nan 0.000 0.456 31 I N 1.549 122.005 120.570 -0.190 0.000 2.454 31 I HA -0.234 3.936 4.170 -0.000 0.000 0.254 31 I C 2.604 178.600 176.117 -0.200 0.000 1.156 31 I CA 0.579 61.709 61.300 -0.282 0.000 1.433 31 I CB -0.251 37.436 38.000 -0.522 0.000 1.082 31 I HN -0.092 nan 8.210 nan 0.000 0.432 32 A N 0.778 123.516 122.820 -0.138 0.000 1.908 32 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 32 A C 1.897 179.441 177.584 -0.067 0.000 1.181 32 A CA 2.003 53.990 52.037 -0.083 0.000 0.627 32 A CB -0.517 18.447 19.000 -0.060 0.000 0.818 32 A HN 0.380 nan 8.150 nan 0.000 0.445 33 D N 0.286 120.646 120.400 -0.068 0.000 2.347 33 D HA 0.147 4.787 4.640 -0.000 0.000 0.215 33 D C 0.899 177.167 176.300 -0.054 0.000 0.976 33 D CA 0.867 54.836 54.000 -0.052 0.000 0.884 33 D CB -0.341 40.432 40.800 -0.046 0.000 0.915 33 D HN 0.417 nan 8.370 nan 0.000 0.526 34 A N 1.190 123.964 122.820 -0.075 0.000 2.484 34 A HA 0.108 4.428 4.320 -0.000 0.000 0.268 34 A C 1.049 178.606 177.584 -0.046 0.000 1.114 34 A CA 0.023 52.018 52.037 -0.070 0.000 0.780 34 A CB 0.070 19.004 19.000 -0.110 0.000 1.061 34 A HN 0.001 nan 8.150 nan 0.000 0.505 35 I N 1.719 122.271 120.570 -0.030 0.000 3.718 35 I HA 0.034 4.204 4.170 -0.000 0.000 0.297 35 I C 1.536 177.647 176.117 -0.010 0.000 1.220 35 I CA 1.546 62.836 61.300 -0.017 0.000 1.381 35 I CB -0.637 37.354 38.000 -0.015 0.000 1.238 35 I HN 0.707 nan 8.210 nan 0.000 0.448 36 T N -1.942 112.605 114.554 -0.010 0.000 2.944 36 T HA 0.396 4.746 4.350 -0.000 0.000 0.284 36 T C 1.138 175.837 174.700 -0.001 0.000 1.010 36 T CA -0.525 61.573 62.100 -0.004 0.000 1.025 36 T CB 2.095 70.960 68.868 -0.004 0.000 1.079 36 T HN -0.009 nan 8.240 nan 0.000 0.516 37 R N 0.070 120.573 120.500 0.005 0.000 2.139 37 R HA -0.121 4.219 4.340 -0.000 0.000 0.243 37 R C 2.247 178.551 176.300 0.007 0.000 1.145 37 R CA 1.637 57.744 56.100 0.011 0.000 0.976 37 R CB -0.308 30.000 30.300 0.013 0.000 0.866 37 R HN 0.742 nan 8.270 nan 0.000 0.449 38 E N 0.859 121.061 120.200 0.002 0.000 2.051 38 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 38 E C 1.326 177.923 176.600 -0.005 0.000 0.991 38 E CA 1.558 57.959 56.400 0.000 0.000 0.799 38 E CB -0.152 29.547 29.700 -0.001 0.000 0.748 38 E HN 0.191 nan 8.360 nan 0.000 0.449 39 D N -0.436 119.957 120.400 -0.012 0.000 2.182 39 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 39 D C 1.969 178.252 176.300 -0.029 0.000 0.986 39 D CA 0.984 54.970 54.000 -0.023 0.000 0.847 39 D CB -0.131 40.651 40.800 -0.031 0.000 0.942 39 D HN 0.122 nan 8.370 nan 0.000 0.467 40 V N 1.368 121.270 119.914 -0.019 0.000 2.270 40 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 40 V C 2.505 178.599 176.094 0.000 0.000 1.043 40 V CA 1.494 63.785 62.300 -0.015 0.000 1.014 40 V CB -0.348 31.482 31.823 0.012 0.000 0.645 40 V HN 0.142 nan 8.190 nan 0.000 0.447 41 R N 0.007 120.513 120.500 0.010 0.000 2.103 41 R HA -0.249 4.091 4.340 -0.000 0.000 0.242 41 R C 2.331 178.638 176.300 0.011 0.000 1.142 41 R CA 1.914 58.025 56.100 0.017 0.000 0.960 41 R CB -0.493 29.816 30.300 0.015 0.000 0.858 41 R HN 0.630 nan 8.270 nan 0.000 0.439 42 E N 1.151 121.351 120.200 0.000 0.000 2.085 42 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 42 E C 1.961 178.557 176.600 -0.007 0.000 0.994 42 E CA 1.008 57.406 56.400 -0.004 0.000 0.801 42 E CB 0.014 29.708 29.700 -0.011 0.000 0.743 42 E HN 0.315 nan 8.360 nan 0.000 0.453 43 L N 0.072 121.283 121.223 -0.021 0.000 2.313 43 L HA -0.094 4.246 4.340 -0.000 0.000 0.214 43 L C 2.306 179.177 176.870 0.003 0.000 1.119 43 L CA 0.115 54.935 54.840 -0.033 0.000 0.809 43 L CB 0.106 42.110 42.059 -0.091 0.000 0.933 43 L HN 0.096 nan 8.230 nan 0.000 0.449 44 V N -0.374 119.554 119.914 0.023 0.000 2.379 44 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 44 V C 1.958 178.084 176.094 0.053 0.000 1.044 44 V CA 1.697 64.032 62.300 0.058 0.000 1.036 44 V CB -0.348 31.511 31.823 0.060 0.000 0.664 44 V HN 0.438 nan 8.190 nan 0.000 0.453 45 D N 0.034 120.455 120.400 0.034 0.000 2.218 45 D HA -0.157 4.483 4.640 -0.000 0.000 0.204 45 D C 1.864 178.182 176.300 0.031 0.000 0.976 45 D CA 1.013 55.031 54.000 0.030 0.000 0.853 45 D CB -0.103 40.709 40.800 0.019 0.000 0.939 45 D HN 0.562 nan 8.370 nan 0.000 0.481 46 E N -0.178 120.040 120.200 0.030 0.000 2.502 46 E HA 0.163 4.513 4.350 -0.000 0.000 0.194 46 E C 1.183 177.816 176.600 0.055 0.000 1.062 46 E CA 0.157 56.576 56.400 0.031 0.000 0.867 46 E CB 0.192 29.902 29.700 0.016 0.000 0.888 46 E HN 0.246 nan 8.360 nan 0.000 0.510 47 G N 1.071 109.915 108.800 0.074 0.000 2.166 47 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.260 47 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.260 47 G C 1.019 176.037 174.900 0.196 0.000 0.986 47 G CA 0.465 45.636 45.100 0.119 0.000 0.683 47 G HN 0.448 nan 8.290 nan 0.000 0.527 48 A N -0.914 121.985 122.820 0.132 0.000 1.968 48 A HA 0.544 4.864 4.320 -0.000 0.000 0.217 48 A C 1.164 178.827 177.584 0.132 0.000 1.169 48 A CA 1.248 53.345 52.037 0.101 0.000 0.638 48 A CB 0.112 19.098 19.000 -0.023 0.000 0.812 48 A HN 0.765 nan 8.150 nan 0.000 0.446 49 I N -0.179 120.495 120.570 0.173 0.000 2.433 49 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 49 I C -0.701 175.616 176.117 0.334 0.000 1.001 49 I CA -0.418 61.051 61.300 0.282 0.000 1.119 49 I CB 1.856 39.968 38.000 0.187 0.000 1.289 49 I HN 0.323 nan 8.210 nan 0.000 0.438 50 Q N 3.939 124.002 119.800 0.438 0.000 2.511 50 Q HA 0.741 5.081 4.340 -0.000 0.000 0.289 50 Q C -1.341 174.804 176.000 0.243 0.000 1.021 50 Q CA -1.051 54.929 55.803 0.294 0.000 0.785 50 Q CB 2.642 31.527 28.738 0.245 0.000 1.472 50 Q HN 0.714 nan 8.270 nan 0.000 0.411 51 A N 1.420 124.319 122.820 0.132 0.000 2.288 51 A HA 0.550 4.870 4.320 -0.000 0.000 0.320 51 A C -0.630 176.981 177.584 0.046 0.000 1.217 51 A CA -0.458 51.633 52.037 0.090 0.000 0.840 51 A CB 0.738 19.774 19.000 0.061 0.000 1.179 51 A HN 0.562 nan 8.150 nan 0.000 0.504 52 K N 1.136 121.562 120.400 0.043 0.000 2.230 52 K HA 0.200 4.520 4.320 -0.000 0.000 0.253 52 K C -0.541 176.055 176.600 -0.006 0.000 1.008 52 K CA 0.088 56.374 56.287 -0.001 0.000 0.910 52 K CB 0.371 32.878 32.500 0.012 0.000 0.994 52 K HN 0.699 nan 8.250 nan 0.000 0.495 53 D N 1.860 122.248 120.400 -0.021 0.000 2.210 53 D HA 0.087 4.727 4.640 -0.000 0.000 0.249 53 D C -0.599 175.695 176.300 -0.010 0.000 1.078 53 D CA -0.271 53.720 54.000 -0.015 0.000 0.875 53 D CB 1.141 41.927 40.800 -0.023 0.000 1.175 53 D HN 0.361 nan 8.370 nan 0.000 0.440 54 K N 0.862 121.259 120.400 -0.005 0.000 2.249 54 K HA 0.308 4.628 4.320 -0.000 0.000 0.280 54 K C 0.314 176.911 176.600 -0.005 0.000 1.033 54 K CA -0.758 55.527 56.287 -0.004 0.000 0.946 54 K CB 1.500 33.999 32.500 -0.001 0.000 1.005 54 K HN 0.273 nan 8.250 nan 0.000 0.469 55 K N 0.557 120.954 120.400 -0.005 0.000 2.127 55 K HA 0.555 4.875 4.320 -0.000 0.000 0.240 55 K C -0.325 176.273 176.600 -0.004 0.000 1.024 55 K CA -0.912 55.371 56.287 -0.005 0.000 0.918 55 K CB 1.232 33.729 32.500 -0.006 0.000 1.108 55 K HN 0.725 nan 8.250 nan 0.000 0.485 56 G N 0.499 109.296 108.800 -0.004 0.000 2.667 56 G HA2 0.273 4.233 3.960 -0.000 0.000 0.298 56 G HA3 0.273 4.233 3.960 -0.000 0.000 0.298 56 G C -1.501 173.398 174.900 -0.003 0.000 1.377 56 G CA -1.008 44.091 45.100 -0.003 0.000 0.964 56 G HN 0.561 nan 8.290 nan 0.000 0.493 57 N N 0.347 119.046 118.700 -0.002 0.000 2.508 57 N HA 0.305 5.045 4.740 -0.000 0.000 0.264 57 N C 0.249 175.758 175.510 -0.001 0.000 1.216 57 N CA -0.024 53.025 53.050 -0.001 0.000 0.943 57 N CB 1.264 39.751 38.487 -0.001 0.000 1.113 57 N HN 0.301 nan 8.380 nan 0.000 0.447 58 S N 1.339 117.038 115.700 -0.001 0.000 2.481 58 S HA 0.155 4.625 4.470 -0.000 0.000 0.276 58 S C 1.160 175.760 174.600 -0.000 0.000 1.247 58 S CA -0.390 57.810 58.200 -0.001 0.000 1.053 58 S CB 0.529 63.728 63.200 -0.001 0.000 0.925 58 S HN 0.351 nan 8.310 nan 0.000 0.491 59 R N 2.242 122.742 120.500 -0.000 0.000 2.388 59 R HA 0.111 4.451 4.340 -0.000 0.000 0.247 59 R C 2.004 178.305 176.300 0.001 0.000 0.931 59 R CA -0.015 56.085 56.100 0.000 0.000 1.082 59 R CB -0.049 30.251 30.300 -0.000 0.000 1.135 59 R HN 0.764 nan 8.270 nan 0.000 0.525 60 G N 1.658 110.458 108.800 0.000 0.000 2.484 60 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.215 60 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.215 60 G C 1.336 176.238 174.900 0.002 0.000 1.219 60 G CA 0.277 45.377 45.100 0.001 0.000 0.791 60 G HN 0.250 nan 8.290 nan 0.000 0.550 61 R N 0.798 121.299 120.500 0.003 0.000 2.139 61 R HA -0.074 4.266 4.340 -0.000 0.000 0.243 61 R C 2.915 179.218 176.300 0.005 0.000 1.145 61 R CA 1.157 57.260 56.100 0.004 0.000 0.976 61 R CB -0.479 29.823 30.300 0.004 0.000 0.866 61 R HN 0.365 nan 8.270 nan 0.000 0.449 62 A N 1.578 124.400 122.820 0.004 0.000 1.877 62 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 62 A C 2.163 179.749 177.584 0.004 0.000 1.186 62 A CA 1.308 53.347 52.037 0.004 0.000 0.620 62 A CB -0.371 18.631 19.000 0.002 0.000 0.822 62 A HN 0.233 nan 8.150 nan 0.000 0.443 63 R N -0.368 120.133 120.500 0.003 0.000 2.073 63 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 63 R C 2.210 178.512 176.300 0.003 0.000 1.134 63 R CA 1.566 57.667 56.100 0.002 0.000 0.952 63 R CB -0.397 29.904 30.300 0.001 0.000 0.850 63 R HN 0.673 nan 8.270 nan 0.000 0.433 64 E N 0.282 120.485 120.200 0.006 0.000 2.070 64 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 64 E C 2.142 178.749 176.600 0.012 0.000 1.004 64 E CA 1.184 57.589 56.400 0.009 0.000 0.805 64 E CB -0.124 29.582 29.700 0.010 0.000 0.744 64 E HN 0.238 nan 8.360 nan 0.000 0.451 65 R N 0.974 121.481 120.500 0.012 0.000 2.080 65 R HA -0.210 4.130 4.340 -0.000 0.000 0.236 65 R C 2.280 178.586 176.300 0.011 0.000 1.137 65 R CA 1.837 57.946 56.100 0.015 0.000 0.943 65 R CB -0.117 30.191 30.300 0.013 0.000 0.846 65 R HN 0.195 nan 8.270 nan 0.000 0.431 66 Q N -0.144 119.659 119.800 0.005 0.000 2.308 66 Q HA -0.200 4.140 4.340 -0.000 0.000 0.209 66 Q C 1.883 177.879 176.000 -0.006 0.000 0.985 66 Q CA 1.702 57.505 55.803 -0.000 0.000 0.881 66 Q CB 0.086 28.823 28.738 -0.001 0.000 0.917 66 Q HN 0.371 nan 8.270 nan 0.000 0.443 67 K N 0.078 120.475 120.400 -0.004 0.000 2.044 67 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 67 K C 1.953 178.539 176.600 -0.023 0.000 1.045 67 K CA 0.532 56.811 56.287 -0.012 0.000 0.951 67 K CB 0.116 32.613 32.500 -0.005 0.000 0.738 67 K HN -0.033 nan 8.250 nan 0.000 0.443 68 K N 1.090 121.490 120.400 0.001 0.000 2.113 68 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 68 K C 2.067 178.649 176.600 -0.030 0.000 1.047 68 K CA 1.444 57.740 56.287 0.015 0.000 0.928 68 K CB -0.197 32.352 32.500 0.082 0.000 0.716 68 K HN 0.176 nan 8.250 nan 0.000 0.446 69 R N 0.006 120.500 120.500 -0.011 0.000 2.153 69 R HA 0.047 4.387 4.340 -0.000 0.000 0.218 69 R C 2.146 178.421 176.300 -0.042 0.000 1.072 69 R CA 0.803 56.895 56.100 -0.015 0.000 0.990 69 R CB -0.092 30.209 30.300 0.003 0.000 0.889 69 R HN 0.141 nan 8.270 nan 0.000 0.452 70 A N 1.103 123.895 122.820 -0.047 0.000 2.169 70 A HA -0.088 4.232 4.320 -0.000 0.000 0.212 70 A C 1.852 179.388 177.584 -0.080 0.000 1.153 70 A CA 0.891 52.898 52.037 -0.049 0.000 0.756 70 A CB 0.045 19.024 19.000 -0.035 0.000 0.813 70 A HN 0.081 nan 8.150 nan 0.000 0.471 71 K N -1.178 119.142 120.400 -0.132 0.000 2.358 71 K HA 0.319 4.639 4.320 -0.000 0.000 0.197 71 K C 0.850 177.255 176.600 -0.326 0.000 1.025 71 K CA 1.009 57.170 56.287 -0.210 0.000 1.104 71 K CB -0.070 32.287 32.500 -0.238 0.000 0.855 71 K HN 0.680 nan 8.250 nan 0.000 0.531 72 G N 0.407 109.068 108.800 -0.232 0.000 2.179 72 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.220 72 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.220 72 G C -0.417 174.465 174.900 -0.031 0.000 0.990 72 G CA 0.142 45.151 45.100 -0.152 0.000 0.646 72 G HN 0.416 nan 8.290 nan 0.000 0.517 73 H N -0.212 118.859 119.070 0.002 0.000 2.570 73 H HA 0.613 5.169 4.556 -0.000 0.000 0.342 73 H C 1.232 176.561 175.328 0.002 0.000 1.245 73 H CA 0.159 56.208 56.048 0.002 0.000 1.318 73 H CB 0.332 30.095 29.762 0.001 0.000 1.694 73 H HN 0.362 nan 8.280 nan 0.000 0.592 74 Q N -0.397 119.491 119.800 0.146 0.000 2.475 74 Q HA -0.205 4.135 4.340 -0.000 0.000 0.280 74 Q C -0.270 175.761 176.000 0.051 0.000 1.234 74 Q CA 0.784 56.629 55.803 0.070 0.000 0.873 74 Q CB -1.095 27.680 28.738 0.061 0.000 1.256 74 Q HN 0.561 nan 8.270 nan 0.000 0.475 75 K N -0.534 119.899 120.400 0.054 0.000 2.644 75 K HA 0.218 4.538 4.320 -0.000 0.000 0.198 75 K C 0.547 177.166 176.600 0.031 0.000 1.113 75 K CA 0.261 56.570 56.287 0.037 0.000 1.073 75 K CB 1.251 33.772 32.500 0.035 0.000 0.811 75 K HN 0.257 nan 8.250 nan 0.000 0.508 76 G N 0.261 109.078 108.800 0.028 0.000 2.572 76 G HA2 0.299 4.259 3.960 -0.000 0.000 0.261 76 G HA3 0.299 4.259 3.960 -0.000 0.000 0.261 76 G C 1.167 176.075 174.900 0.014 0.000 1.197 76 G CA 0.067 45.180 45.100 0.020 0.000 0.870 76 G HN 0.122 nan 8.290 nan 0.000 0.548 77 A N 0.487 123.314 122.820 0.012 0.000 1.969 77 A HA -0.128 4.192 4.320 -0.000 0.000 0.223 77 A C 2.388 179.976 177.584 0.007 0.000 1.218 77 A CA 2.568 54.610 52.037 0.009 0.000 0.667 77 A CB -0.941 18.063 19.000 0.007 0.000 0.826 77 A HN 1.395 nan 8.150 nan 0.000 0.472 78 G N -2.260 106.544 108.800 0.006 0.000 3.124 78 G HA2 0.279 4.239 3.960 -0.000 0.000 0.212 78 G HA3 0.279 4.239 3.960 -0.000 0.000 0.212 78 G C 0.870 175.774 174.900 0.007 0.000 1.181 78 G CA 0.848 45.951 45.100 0.005 0.000 0.803 78 G HN 0.451 nan 8.290 nan 0.000 0.529 79 S N -0.796 114.910 115.700 0.009 0.000 2.666 79 S HA 0.272 4.742 4.470 -0.000 0.000 0.239 79 S C 0.857 175.463 174.600 0.011 0.000 1.031 79 S CA -0.503 57.703 58.200 0.011 0.000 1.015 79 S CB 0.701 63.910 63.200 0.015 0.000 0.981 79 S HN 0.350 nan 8.310 nan 0.000 0.547 80 R N 0.571 121.077 120.500 0.009 0.000 2.540 80 R HA 0.530 4.870 4.340 -0.000 0.000 0.287 80 R C 0.269 176.574 176.300 0.007 0.000 0.980 80 R CA -0.477 55.629 56.100 0.009 0.000 0.966 80 R CB 0.918 31.223 30.300 0.009 0.000 1.106 80 R HN -0.144 nan 8.270 nan 0.000 0.480 81 K N 0.144 120.547 120.400 0.006 0.000 2.443 81 K HA 0.224 4.544 4.320 -0.000 0.000 0.200 81 K C 0.516 177.118 176.600 0.005 0.000 1.278 81 K CA 0.441 56.731 56.287 0.005 0.000 0.925 81 K CB 0.787 33.290 32.500 0.005 0.000 1.225 81 K HN 0.697 nan 8.250 nan 0.000 0.514 82 G N 0.723 109.526 108.800 0.005 0.000 2.504 82 G HA2 0.302 4.262 3.960 -0.000 0.000 0.288 82 G HA3 0.302 4.262 3.960 -0.000 0.000 0.288 82 G C -0.590 174.313 174.900 0.005 0.000 1.182 82 G CA -0.341 44.762 45.100 0.005 0.000 0.894 82 G HN 0.016 nan 8.290 nan 0.000 0.521 83 K N -0.494 119.909 120.400 0.004 0.000 2.229 83 K HA 0.336 4.656 4.320 -0.000 0.000 0.250 83 K C 1.559 178.162 176.600 0.005 0.000 1.016 83 K CA 0.789 57.078 56.287 0.004 0.000 0.866 83 K CB 0.364 32.865 32.500 0.002 0.000 1.028 83 K HN 0.385 nan 8.250 nan 0.000 0.514 84 A N 0.896 123.719 122.820 0.005 0.000 1.854 84 A HA -0.000 4.320 4.320 -0.000 0.000 0.214 84 A C 2.011 179.601 177.584 0.009 0.000 1.192 84 A CA 1.798 53.840 52.037 0.007 0.000 0.611 84 A CB -1.325 17.680 19.000 0.008 0.000 0.832 84 A HN 0.807 nan 8.150 nan 0.000 0.442 85 G N -0.907 107.897 108.800 0.007 0.000 2.564 85 G HA2 0.089 4.049 3.960 -0.000 0.000 0.216 85 G HA3 0.089 4.049 3.960 -0.000 0.000 0.216 85 G C 1.340 176.245 174.900 0.009 0.000 1.124 85 G CA 1.278 46.383 45.100 0.008 0.000 0.764 85 G HN 0.771 nan 8.290 nan 0.000 0.550 86 A N 0.461 123.286 122.820 0.007 0.000 1.943 86 A HA 0.245 4.565 4.320 -0.000 0.000 0.213 86 A C 2.373 179.962 177.584 0.008 0.000 1.181 86 A CA 0.769 52.810 52.037 0.007 0.000 0.653 86 A CB -0.083 18.920 19.000 0.005 0.000 0.833 86 A HN 0.305 nan 8.150 nan 0.000 0.451 87 R N -1.054 119.451 120.500 0.009 0.000 2.153 87 R HA 0.056 4.396 4.340 -0.000 0.000 0.218 87 R C 0.709 177.016 176.300 0.011 0.000 1.072 87 R CA 1.025 57.130 56.100 0.010 0.000 0.990 87 R CB 0.111 30.417 30.300 0.010 0.000 0.889 87 R HN 0.607 nan 8.270 nan 0.000 0.452 88 Q N 0.848 120.656 119.800 0.013 0.000 2.350 88 Q HA 0.106 4.446 4.340 -0.000 0.000 0.255 88 Q C -1.472 174.540 176.000 0.021 0.000 0.951 88 Q CA -0.515 55.299 55.803 0.017 0.000 0.751 88 Q CB 1.124 29.873 28.738 0.019 0.000 1.296 88 Q HN -0.028 nan 8.270 nan 0.000 0.453 89 N N 2.455 121.169 118.700 0.023 0.000 2.423 89 N HA -0.066 4.674 4.740 -0.000 0.000 0.275 89 N C 0.879 176.413 175.510 0.040 0.000 1.283 89 N CA 0.947 54.013 53.050 0.027 0.000 0.932 89 N CB 1.043 39.546 38.487 0.027 0.000 1.185 89 N HN 0.822 nan 8.380 nan 0.000 0.483 90 S N 4.346 120.068 115.700 0.036 0.000 2.372 90 S HA -0.211 4.259 4.470 -0.000 0.000 0.227 90 S C 1.722 176.374 174.600 0.085 0.000 1.044 90 S CA 0.938 59.169 58.200 0.052 0.000 1.050 90 S CB -0.227 62.989 63.200 0.027 0.000 0.901 90 S HN 0.629 nan 8.310 nan 0.000 0.447 91 K N 1.264 121.703 120.400 0.065 0.000 2.063 91 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 91 K C 2.293 178.994 176.600 0.167 0.000 1.048 91 K CA 1.881 58.227 56.287 0.099 0.000 0.928 91 K CB -0.444 32.085 32.500 0.049 0.000 0.713 91 K HN 0.685 nan 8.250 nan 0.000 0.442 92 E N 0.434 120.697 120.200 0.105 0.000 2.077 92 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 92 E C 1.658 178.309 176.600 0.084 0.000 0.989 92 E CA 1.714 58.164 56.400 0.084 0.000 0.800 92 E CB -0.090 29.640 29.700 0.050 0.000 0.746 92 E HN 0.307 nan 8.360 nan 0.000 0.452 93 D N -0.177 120.278 120.400 0.092 0.000 2.117 93 D HA -0.199 4.441 4.640 -0.000 0.000 0.197 93 D C 1.622 177.986 176.300 0.105 0.000 0.987 93 D CA 1.315 55.361 54.000 0.078 0.000 0.829 93 D CB -0.287 40.559 40.800 0.077 0.000 0.961 93 D HN 0.416 nan 8.370 nan 0.000 0.460 94 W N 1.675 122.966 121.300 -0.014 0.000 2.355 94 W HA -0.144 4.516 4.660 -0.000 0.000 0.309 94 W C 1.626 178.133 176.519 -0.020 0.000 1.206 94 W CA 1.335 58.668 57.345 -0.020 0.000 1.284 94 W CB -0.464 28.981 29.460 -0.025 0.000 1.145 94 W HN 0.035 nan 8.180 nan 0.000 0.502 95 E N 0.544 120.735 120.200 -0.015 0.000 2.097 95 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 95 E C 2.388 178.857 176.600 -0.218 0.000 1.000 95 E CA 2.047 58.357 56.400 -0.151 0.000 0.804 95 E CB -0.511 29.213 29.700 0.041 0.000 0.740 95 E HN 0.141 nan 8.360 nan 0.000 0.454 96 S N 0.310 115.936 115.700 -0.123 0.000 2.363 96 S HA -0.189 4.281 4.470 -0.000 0.000 0.218 96 S C 1.916 176.407 174.600 -0.181 0.000 1.035 96 S CA 1.228 59.362 58.200 -0.111 0.000 1.043 96 S CB -0.058 63.110 63.200 -0.052 0.000 0.986 96 S HN 0.155 nan 8.310 nan 0.000 0.423 97 R N 0.308 120.692 120.500 -0.194 0.000 2.112 97 R HA -0.097 4.243 4.340 -0.000 0.000 0.242 97 R C 2.288 178.368 176.300 -0.367 0.000 1.137 97 R CA 1.804 57.770 56.100 -0.223 0.000 0.944 97 R CB -0.652 29.556 30.300 -0.154 0.000 0.857 97 R HN 0.404 nan 8.270 nan 0.000 0.435 98 I N 1.034 121.183 120.570 -0.703 0.000 2.361 98 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 98 I C 2.128 177.981 176.117 -0.440 0.000 1.133 98 I CA 1.392 62.227 61.300 -0.774 0.000 1.413 98 I CB -0.387 36.742 38.000 -1.451 0.000 1.073 98 I HN 0.194 nan 8.210 nan 0.000 0.424 99 R N 0.171 120.468 120.500 -0.339 0.000 2.066 99 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 99 R C 2.374 178.591 176.300 -0.138 0.000 1.131 99 R CA 1.464 57.449 56.100 -0.192 0.000 0.955 99 R CB -0.355 29.863 30.300 -0.136 0.000 0.851 99 R HN 0.363 nan 8.270 nan 0.000 0.432 100 A N 1.233 123.972 122.820 -0.136 0.000 1.873 100 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 100 A C 2.073 179.604 177.584 -0.088 0.000 1.193 100 A CA 1.658 53.639 52.037 -0.092 0.000 0.629 100 A CB -0.676 18.273 19.000 -0.086 0.000 0.826 100 A HN 0.376 nan 8.150 nan 0.000 0.447 101 Q N -1.042 118.685 119.800 -0.122 0.000 2.096 101 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 101 Q C 2.369 178.318 176.000 -0.085 0.000 0.982 101 Q CA 1.784 57.524 55.803 -0.106 0.000 0.850 101 Q CB -0.198 28.474 28.738 -0.110 0.000 0.901 101 Q HN 0.627 nan 8.270 nan 0.000 0.422 102 R N -0.493 119.938 120.500 -0.115 0.000 2.148 102 R HA -0.048 4.292 4.340 -0.000 0.000 0.223 102 R C 2.246 178.586 176.300 0.067 0.000 1.088 102 R CA 1.333 57.406 56.100 -0.045 0.000 0.985 102 R CB -0.061 30.180 30.300 -0.098 0.000 0.880 102 R HN 0.203 nan 8.270 nan 0.000 0.451 103 T N 0.926 115.490 114.554 0.016 0.000 2.737 103 T HA -0.135 4.215 4.350 -0.000 0.000 0.265 103 T C 1.617 176.342 174.700 0.043 0.000 1.038 103 T CA 1.336 63.455 62.100 0.032 0.000 1.144 103 T CB -0.056 68.810 68.868 -0.002 0.000 0.866 103 T HN 0.073 nan 8.240 nan 0.000 0.434 104 K N 1.604 122.014 120.400 0.017 0.000 1.977 104 K HA -0.013 4.307 4.320 -0.000 0.000 0.218 104 K C 2.097 178.733 176.600 0.061 0.000 1.051 104 K CA 1.522 57.817 56.287 0.015 0.000 0.953 104 K CB -1.017 31.470 32.500 -0.022 0.000 0.727 104 K HN 0.262 nan 8.250 nan 0.000 0.445 105 L N 0.406 121.685 121.223 0.094 0.000 2.137 105 L HA -0.260 4.080 4.340 -0.000 0.000 0.213 105 L C 2.790 179.854 176.870 0.323 0.000 1.085 105 L CA 1.830 56.800 54.840 0.217 0.000 0.760 105 L CB -0.557 41.644 42.059 0.236 0.000 0.893 105 L HN 0.336 nan 8.230 nan 0.000 0.434 106 R N 0.463 121.128 120.500 0.274 0.000 2.073 106 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 106 R C 2.200 178.518 176.300 0.030 0.000 1.134 106 R CA 1.814 58.015 56.100 0.168 0.000 0.952 106 R CB -0.050 30.335 30.300 0.142 0.000 0.850 106 R HN 0.478 nan 8.270 nan 0.000 0.433 107 E N 0.681 120.902 120.200 0.036 0.000 2.007 107 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 107 E C 2.190 178.787 176.600 -0.004 0.000 0.999 107 E CA 1.450 57.853 56.400 0.005 0.000 0.811 107 E CB -0.356 29.348 29.700 0.007 0.000 0.762 107 E HN 0.314 nan 8.360 nan 0.000 0.450 108 L N 0.823 122.057 121.223 0.018 0.000 2.103 108 L HA -0.282 4.059 4.340 -0.000 0.000 0.215 108 L C 2.848 179.717 176.870 -0.002 0.000 1.080 108 L CA 1.495 56.346 54.840 0.017 0.000 0.764 108 L CB -0.593 41.492 42.059 0.043 0.000 0.890 108 L HN 0.172 nan 8.230 nan 0.000 0.435 109 R N 0.200 120.680 120.500 -0.032 0.000 2.062 109 R HA -0.142 4.198 4.340 -0.000 0.000 0.229 109 R C 1.854 178.085 176.300 -0.115 0.000 1.128 109 R CA 1.745 57.773 56.100 -0.120 0.000 0.960 109 R CB -0.085 29.982 30.300 -0.389 0.000 0.855 109 R HN 0.385 nan 8.270 nan 0.000 0.432 110 D N 0.309 120.644 120.400 -0.108 0.000 2.178 110 D HA -0.189 4.451 4.640 -0.000 0.000 0.202 110 D C 1.541 177.811 176.300 -0.050 0.000 0.974 110 D CA 1.005 54.956 54.000 -0.081 0.000 0.841 110 D CB -0.193 40.567 40.800 -0.068 0.000 0.953 110 D HN 0.510 nan 8.370 nan 0.000 0.478 111 E N 0.391 120.569 120.200 -0.037 0.000 2.409 111 E HA -0.078 4.272 4.350 -0.000 0.000 0.198 111 E C 1.280 177.867 176.600 -0.021 0.000 1.024 111 E CA 0.953 57.339 56.400 -0.023 0.000 0.861 111 E CB 0.020 29.711 29.700 -0.015 0.000 0.788 111 E HN 0.287 nan 8.360 nan 0.000 0.521 112 G N -0.328 108.456 108.800 -0.026 0.000 2.258 112 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.233 112 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.233 112 G C 1.143 176.038 174.900 -0.008 0.000 1.006 112 G CA 0.551 45.640 45.100 -0.019 0.000 0.620 112 G HN 0.347 nan 8.290 nan 0.000 0.511 113 T N 0.818 115.371 114.554 -0.003 0.000 2.897 113 T HA 0.194 4.544 4.350 -0.000 0.000 0.271 113 T C 0.967 175.678 174.700 0.020 0.000 1.084 113 T CA 1.279 63.383 62.100 0.007 0.000 1.123 113 T CB 0.010 68.883 68.868 0.008 0.000 0.865 113 T HN 0.415 nan 8.240 nan 0.000 0.496 114 L N 1.277 122.514 121.223 0.024 0.000 2.386 114 L HA 0.436 4.776 4.340 -0.000 0.000 0.271 114 L C 0.102 176.995 176.870 0.037 0.000 0.993 114 L CA -0.965 53.907 54.840 0.053 0.000 0.819 114 L CB 2.113 44.237 42.059 0.107 0.000 1.294 114 L HN 0.038 nan 8.230 nan 0.000 0.414 115 S N -0.335 115.397 115.700 0.053 0.000 2.586 115 S HA 0.127 4.597 4.470 -0.000 0.000 0.274 115 S C 1.095 175.740 174.600 0.074 0.000 1.281 115 S CA -0.215 58.008 58.200 0.040 0.000 1.035 115 S CB 1.543 64.766 63.200 0.039 0.000 0.962 115 S HN 0.718 nan 8.310 nan 0.000 0.512 116 S N 1.599 117.322 115.700 0.039 0.000 2.547 116 S HA -0.163 4.307 4.470 -0.000 0.000 0.255 116 S C 1.555 176.242 174.600 0.145 0.000 0.977 116 S CA 1.019 59.264 58.200 0.075 0.000 0.960 116 S CB -1.060 62.148 63.200 0.014 0.000 0.746 116 S HN 1.030 nan 8.310 nan 0.000 0.532 117 S N 1.177 116.945 115.700 0.114 0.000 2.502 117 S HA 0.042 4.512 4.470 -0.000 0.000 0.228 117 S C 1.898 176.571 174.600 0.121 0.000 1.061 117 S CA -0.060 58.201 58.200 0.101 0.000 0.935 117 S CB -0.469 62.772 63.200 0.068 0.000 0.809 117 S HN 0.590 nan 8.310 nan 0.000 0.510 118 Q N 0.367 120.246 119.800 0.131 0.000 2.016 118 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 118 Q C 2.004 178.110 176.000 0.177 0.000 0.978 118 Q CA 1.686 57.572 55.803 0.138 0.000 0.833 118 Q CB -0.659 28.152 28.738 0.122 0.000 0.895 118 Q HN 0.689 nan 8.270 nan 0.000 0.427 119 Y N 2.135 122.476 120.300 0.068 0.000 2.014 119 Y HA -0.377 4.173 4.550 -0.000 0.000 0.272 119 Y C 2.582 178.551 175.900 0.115 0.000 1.164 119 Y CA 2.261 60.410 58.100 0.082 0.000 1.114 119 Y CB -0.295 38.193 38.460 0.046 0.000 0.961 119 Y HN -0.065 nan 8.280 nan 0.000 0.489 120 R N 0.819 121.363 120.500 0.073 0.000 2.115 120 R HA -0.246 4.094 4.340 -0.000 0.000 0.239 120 R C 2.057 178.355 176.300 -0.002 0.000 1.133 120 R CA 2.390 58.458 56.100 -0.054 0.000 0.935 120 R CB -1.336 28.995 30.300 0.053 0.000 0.853 120 R HN 0.620 nan 8.270 nan 0.000 0.433 121 D N -0.817 119.620 120.400 0.062 0.000 2.127 121 D HA -0.188 4.452 4.640 -0.000 0.000 0.190 121 D C 1.914 178.277 176.300 0.104 0.000 1.000 121 D CA 2.126 56.178 54.000 0.087 0.000 0.839 121 D CB -0.117 40.751 40.800 0.114 0.000 0.955 121 D HN 0.279 nan 8.370 nan 0.000 0.446 122 L N -0.670 120.625 121.223 0.119 0.000 2.083 122 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 122 L C 2.216 179.171 176.870 0.141 0.000 1.083 122 L CA 1.057 55.995 54.840 0.165 0.000 0.752 122 L CB -0.649 41.479 42.059 0.114 0.000 0.899 122 L HN 0.271 nan 8.230 nan 0.000 0.433 123 Y N 1.551 121.749 120.300 -0.170 0.000 2.036 123 Y HA -0.352 4.198 4.550 -0.000 0.000 0.273 123 Y C 2.327 178.176 175.900 -0.085 0.000 1.135 123 Y CA 2.139 60.105 58.100 -0.223 0.000 1.106 123 Y CB -0.251 37.923 38.460 -0.477 0.000 0.976 123 Y HN 0.200 nan 8.280 nan 0.000 0.483 124 D N 0.024 120.556 120.400 0.219 0.000 2.203 124 D HA -0.196 4.444 4.640 -0.000 0.000 0.199 124 D C 1.924 178.227 176.300 0.005 0.000 0.997 124 D CA 1.711 55.787 54.000 0.126 0.000 0.863 124 D CB -0.226 40.636 40.800 0.103 0.000 0.928 124 D HN 0.429 nan 8.370 nan 0.000 0.458 125 K N 0.003 120.392 120.400 -0.018 0.000 2.155 125 K HA 0.091 4.411 4.320 -0.000 0.000 0.203 125 K C 2.076 178.494 176.600 -0.304 0.000 1.052 125 K CA 0.858 57.044 56.287 -0.167 0.000 0.948 125 K CB 0.056 32.443 32.500 -0.188 0.000 0.728 125 K HN 0.074 nan 8.250 nan 0.000 0.448 126 A N 1.149 123.897 122.820 -0.120 0.000 1.872 126 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 126 A C 2.342 179.884 177.584 -0.071 0.000 1.187 126 A CA 1.634 53.621 52.037 -0.082 0.000 0.614 126 A CB -1.053 17.975 19.000 0.047 0.000 0.826 126 A HN 0.383 nan 8.150 nan 0.000 0.442 127 G N -0.925 107.813 108.800 -0.104 0.000 2.586 127 G HA2 0.144 4.104 3.960 -0.000 0.000 0.215 127 G HA3 0.144 4.104 3.960 -0.000 0.000 0.215 127 G C 1.036 175.990 174.900 0.090 0.000 1.128 127 G CA 1.044 46.158 45.100 0.023 0.000 0.774 127 G HN 0.792 nan 8.290 nan 0.000 0.543 128 G N -0.957 107.839 108.800 -0.007 0.000 3.277 128 G HA2 0.416 4.376 3.960 -0.000 0.000 0.243 128 G HA3 0.416 4.376 3.960 -0.000 0.000 0.243 128 G C 0.980 175.838 174.900 -0.069 0.000 1.107 128 G CA 0.344 45.413 45.100 -0.050 0.000 0.771 128 G HN 1.180 nan 8.290 nan 0.000 0.544 129 G N 0.618 109.427 108.800 0.015 0.000 2.298 129 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.287 129 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.287 129 G C 0.697 175.498 174.900 -0.164 0.000 1.075 129 G CA 0.352 45.472 45.100 0.034 0.000 0.960 129 G HN 0.364 nan 8.290 nan 0.000 0.502 130 E N -1.100 118.835 120.200 -0.442 0.000 2.400 130 E HA 0.170 4.520 4.350 -0.000 0.000 0.195 130 E C 0.505 176.633 176.600 -0.788 0.000 1.012 130 E CA 0.465 56.432 56.400 -0.720 0.000 0.875 130 E CB 0.233 29.269 29.700 -1.107 0.000 0.859 130 E HN 0.645 nan 8.360 nan 0.000 0.498 131 F N 1.018 120.918 119.950 -0.084 0.000 2.427 131 F HA 0.263 4.790 4.527 -0.000 0.000 0.348 131 F C 1.030 176.811 175.800 -0.032 0.000 1.125 131 F CA -0.993 56.961 58.000 -0.076 0.000 0.989 131 F CB 1.432 40.366 39.000 -0.109 0.000 1.165 131 F HN -0.301 nan 8.300 nan 0.000 0.442 132 D N 1.348 121.836 120.400 0.146 0.000 2.384 132 D HA -0.055 4.585 4.640 -0.000 0.000 0.222 132 D C 0.493 176.839 176.300 0.077 0.000 0.976 132 D CA 1.014 55.070 54.000 0.093 0.000 0.915 132 D CB 0.173 41.017 40.800 0.073 0.000 0.896 132 D HN 0.521 nan 8.370 nan 0.000 0.523 133 S N -3.014 112.739 115.700 0.088 0.000 2.707 133 S HA 0.067 4.537 4.470 -0.000 0.000 0.270 133 S C 0.567 175.174 174.600 0.013 0.000 1.031 133 S CA -0.655 57.565 58.200 0.033 0.000 0.866 133 S CB 0.769 63.981 63.200 0.021 0.000 1.114 133 S HN -0.219 nan 8.310 nan 0.000 0.465 134 V N 1.660 121.559 119.914 -0.026 0.000 2.287 134 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 134 V C 3.159 179.220 176.094 -0.055 0.000 1.053 134 V CA 2.916 65.181 62.300 -0.058 0.000 1.027 134 V CB -1.744 30.047 31.823 -0.053 0.000 0.646 134 V HN 1.139 nan 8.190 nan 0.000 0.447 135 A N 0.040 122.845 122.820 -0.025 0.000 1.903 135 A HA -0.379 3.941 4.320 -0.000 0.000 0.219 135 A C 2.064 179.644 177.584 -0.006 0.000 1.191 135 A CA 2.612 54.641 52.037 -0.014 0.000 0.638 135 A CB -0.891 18.109 19.000 0.001 0.000 0.823 135 A HN 0.602 nan 8.150 nan 0.000 0.451 136 D N -1.081 119.329 120.400 0.018 0.000 2.144 136 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 136 D C 1.759 178.067 176.300 0.013 0.000 0.984 136 D CA 1.180 55.217 54.000 0.061 0.000 0.834 136 D CB -0.162 40.708 40.800 0.117 0.000 0.955 136 D HN 0.296 nan 8.370 nan 0.000 0.465 137 L N 0.960 122.100 121.223 -0.137 0.000 1.976 137 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 137 L C 1.958 178.669 176.870 -0.265 0.000 1.071 137 L CA 1.876 56.409 54.840 -0.512 0.000 0.746 137 L CB -0.789 40.944 42.059 -0.543 0.000 0.890 137 L HN 0.037 nan 8.230 nan 0.000 0.432 138 E N -0.552 119.562 120.200 -0.143 0.000 2.049 138 E HA -0.293 4.057 4.350 -0.000 0.000 0.198 138 E C 2.296 178.880 176.600 -0.027 0.000 1.007 138 E CA 1.717 58.073 56.400 -0.072 0.000 0.809 138 E CB -0.244 29.428 29.700 -0.047 0.000 0.749 138 E HN 0.455 nan 8.360 nan 0.000 0.450 139 R N -0.143 120.356 120.500 -0.003 0.000 2.112 139 R HA -0.233 4.107 4.340 -0.000 0.000 0.242 139 R C 2.409 178.741 176.300 0.054 0.000 1.137 139 R CA 1.938 58.054 56.100 0.027 0.000 0.944 139 R CB -0.632 29.697 30.300 0.049 0.000 0.857 139 R HN 0.317 nan 8.270 nan 0.000 0.435 140 Y N 1.413 121.685 120.300 -0.045 0.000 2.128 140 Y HA -0.227 4.323 4.550 -0.000 0.000 0.284 140 Y C 2.113 177.995 175.900 -0.030 0.000 1.154 140 Y CA 1.658 59.755 58.100 -0.005 0.000 1.149 140 Y CB -0.280 38.206 38.460 0.043 0.000 0.976 140 Y HN -0.013 nan 8.280 nan 0.000 0.505 141 I N 0.369 120.999 120.570 0.101 0.000 2.248 141 I HA -0.335 3.835 4.170 -0.000 0.000 0.248 141 I C 0.612 176.695 176.117 -0.057 0.000 1.107 141 I CA 1.634 62.950 61.300 0.026 0.000 1.373 141 I CB -0.481 37.522 38.000 0.004 0.000 1.055 141 I HN 0.238 nan 8.210 nan 0.000 0.418 142 D N 2.119 122.485 120.400 -0.056 0.000 2.977 142 D HA 0.390 5.030 4.640 -0.000 0.000 0.241 142 D C 0.663 176.909 176.300 -0.090 0.000 1.206 142 D CA 0.690 54.655 54.000 -0.057 0.000 0.902 142 D CB -0.482 40.297 40.800 -0.034 0.000 1.131 142 D HN 0.374 nan 8.370 nan 0.000 0.447 143 A N 0.000 122.728 122.820 -0.153 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.926 52.037 -0.184 0.000 0.836 143 A CB 0.000 18.938 19.000 -0.104 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486