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 1nji_1_Q 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 0.000 174.697 174.700 -0.005 0.000 1.109 1 T CA 0.000 62.091 62.100 -0.014 0.000 1.349 1 T CB 0.000 68.853 68.868 -0.024 0.000 0.612 2 D N 1.791 122.190 120.400 -0.002 0.000 2.473 2 D HA 0.387 5.027 4.640 -0.000 0.000 0.253 2 D C 0.248 176.562 176.300 0.023 0.000 1.233 2 D CA -0.779 53.227 54.000 0.011 0.000 0.908 2 D CB 0.985 41.790 40.800 0.008 0.000 1.170 2 D HN 0.613 nan 8.370 nan 0.000 0.558 3 L N 2.661 123.915 121.223 0.053 0.000 2.741 3 L HA 0.106 4.446 4.340 -0.000 0.000 0.237 3 L C 1.976 178.942 176.870 0.161 0.000 1.178 3 L CA -0.131 54.772 54.840 0.105 0.000 0.973 3 L CB -0.033 42.122 42.059 0.160 0.000 1.255 3 L HN 0.263 nan 8.230 nan 0.000 0.498 4 S N 0.413 116.165 115.700 0.087 0.000 2.382 4 S HA -0.183 4.287 4.470 -0.000 0.000 0.228 4 S C 2.203 176.846 174.600 0.071 0.000 1.027 4 S CA 0.946 59.185 58.200 0.066 0.000 0.991 4 S CB -0.176 63.043 63.200 0.032 0.000 0.823 4 S HN 0.426 nan 8.310 nan 0.000 0.469 5 A N 1.791 124.649 122.820 0.064 0.000 1.873 5 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 5 A C 2.319 179.954 177.584 0.084 0.000 1.186 5 A CA 1.636 53.706 52.037 0.054 0.000 0.616 5 A CB -0.903 18.117 19.000 0.034 0.000 0.823 5 A HN 0.488 nan 8.150 nan 0.000 0.442 6 Q N 0.138 120.007 119.800 0.115 0.000 2.061 6 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 6 Q C 2.078 178.270 176.000 0.320 0.000 0.984 6 Q CA 1.731 57.634 55.803 0.167 0.000 0.846 6 Q CB -0.202 28.581 28.738 0.075 0.000 0.902 6 Q HN 0.431 nan 8.270 nan 0.000 0.421 7 K N 0.353 120.955 120.400 0.336 0.000 2.074 7 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 7 K C 2.031 178.665 176.600 0.057 0.000 1.048 7 K CA 1.474 57.818 56.287 0.094 0.000 0.926 7 K CB -0.311 32.148 32.500 -0.069 0.000 0.713 7 K HN 0.224 nan 8.250 nan 0.000 0.444 8 R N 0.853 121.391 120.500 0.062 0.000 2.081 8 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 8 R C 2.457 178.788 176.300 0.052 0.000 1.131 8 R CA 0.994 57.117 56.100 0.039 0.000 0.960 8 R CB -0.179 30.141 30.300 0.032 0.000 0.856 8 R HN 0.089 nan 8.270 nan 0.000 0.436 9 L N 0.221 121.489 121.223 0.075 0.000 2.027 9 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 9 L C 2.782 179.703 176.870 0.084 0.000 1.074 9 L CA 1.261 56.142 54.840 0.069 0.000 0.745 9 L CB -0.648 41.449 42.059 0.064 0.000 0.898 9 L HN 0.313 nan 8.230 nan 0.000 0.433 10 A N 0.263 123.166 122.820 0.139 0.000 1.917 10 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 10 A C 2.534 180.172 177.584 0.090 0.000 1.182 10 A CA 1.998 54.130 52.037 0.158 0.000 0.633 10 A CB -0.812 18.377 19.000 0.316 0.000 0.819 10 A HN 0.428 nan 8.150 nan 0.000 0.448 11 A N -0.317 122.536 122.820 0.054 0.000 1.940 11 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 11 A C 1.841 179.443 177.584 0.029 0.000 1.176 11 A CA 2.269 54.320 52.037 0.025 0.000 0.631 11 A CB -0.698 18.303 19.000 0.003 0.000 0.814 11 A HN 0.638 nan 8.150 nan 0.000 0.446 12 D N -1.357 119.064 120.400 0.033 0.000 2.162 12 D HA -0.081 4.559 4.640 -0.000 0.000 0.203 12 D C 1.761 178.080 176.300 0.031 0.000 0.967 12 D CA 1.135 55.152 54.000 0.028 0.000 0.840 12 D CB -0.006 40.810 40.800 0.026 0.000 0.972 12 D HN 0.108 nan 8.370 nan 0.000 0.482 13 V N 0.177 120.116 119.914 0.041 0.000 2.307 13 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 13 V C 2.073 178.192 176.094 0.041 0.000 1.045 13 V CA 1.405 63.729 62.300 0.041 0.000 1.024 13 V CB -0.308 31.544 31.823 0.049 0.000 0.651 13 V HN 0.315 nan 8.190 nan 0.000 0.449 14 L N -0.054 121.198 121.223 0.049 0.000 2.478 14 L HA 0.084 4.424 4.340 -0.000 0.000 0.223 14 L C 1.060 177.949 176.870 0.032 0.000 1.140 14 L CA 1.038 55.906 54.840 0.046 0.000 0.842 14 L CB -0.417 41.678 42.059 0.058 0.000 0.953 14 L HN 0.442 nan 8.230 nan 0.000 0.452 15 D N 1.008 121.425 120.400 0.028 0.000 2.812 15 D HA -0.162 4.478 4.640 -0.000 0.000 0.237 15 D C -0.899 175.411 176.300 0.017 0.000 1.162 15 D CA 0.288 54.300 54.000 0.020 0.000 0.740 15 D CB -0.576 40.234 40.800 0.017 0.000 1.000 15 D HN 0.009 nan 8.370 nan 0.000 0.416 16 V N -0.442 119.482 119.914 0.016 0.000 3.188 16 V HA 0.721 4.841 4.120 -0.000 0.000 0.305 16 V C 1.146 177.242 176.094 0.004 0.000 1.232 16 V CA -0.578 61.728 62.300 0.011 0.000 1.043 16 V CB 2.043 33.874 31.823 0.014 0.000 1.068 16 V HN 0.315 nan 8.190 nan 0.000 0.439 17 G N 0.506 109.305 108.800 -0.001 0.000 2.441 17 G HA2 0.243 4.203 3.960 -0.000 0.000 0.243 17 G HA3 0.243 4.203 3.960 -0.000 0.000 0.243 17 G C 0.604 175.493 174.900 -0.018 0.000 1.281 17 G CA -0.141 44.955 45.100 -0.007 0.000 0.854 17 G HN 0.852 nan 8.290 nan 0.000 0.560 18 K N 1.515 121.900 120.400 -0.024 0.000 2.089 18 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 18 K C 1.960 178.521 176.600 -0.065 0.000 1.048 18 K CA 1.539 57.797 56.287 -0.048 0.000 0.926 18 K CB -0.037 32.437 32.500 -0.043 0.000 0.714 18 K HN 0.462 nan 8.250 nan 0.000 0.448 19 N N 0.859 119.534 118.700 -0.042 0.000 2.519 19 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 19 N C 1.211 176.704 175.510 -0.028 0.000 1.062 19 N CA 0.878 53.905 53.050 -0.038 0.000 0.910 19 N CB 0.061 38.535 38.487 -0.022 0.000 0.958 19 N HN 0.284 nan 8.380 nan 0.000 0.445 20 R N 0.426 120.912 120.500 -0.023 0.000 2.334 20 R HA 0.096 4.436 4.340 -0.000 0.000 0.212 20 R C 0.489 176.795 176.300 0.010 0.000 0.897 20 R CA -0.096 56.004 56.100 -0.001 0.000 1.056 20 R CB 0.515 30.816 30.300 0.003 0.000 1.046 20 R HN 0.011 nan 8.270 nan 0.000 0.513 21 V N -1.105 118.783 119.914 -0.044 0.000 2.614 21 V HA 0.223 4.343 4.120 -0.000 0.000 0.291 21 V C -0.674 175.373 176.094 -0.078 0.000 1.049 21 V CA -0.856 61.404 62.300 -0.068 0.000 1.038 21 V CB 0.714 32.413 31.823 -0.206 0.000 0.980 21 V HN 0.239 nan 8.190 nan 0.000 0.481 22 W N 6.155 127.369 121.300 -0.144 0.000 2.587 22 W HA 0.754 5.414 4.660 0.000 0.000 0.324 22 W C -1.633 174.957 176.519 0.119 0.000 1.040 22 W CA -1.278 56.024 57.345 -0.072 0.000 1.222 22 W CB 1.775 31.235 29.460 0.001 0.000 1.381 22 W HN 0.520 nan 8.180 nan 0.000 0.483 23 F N 5.829 125.385 119.950 -0.658 0.000 2.426 23 F HA 0.210 4.737 4.527 -0.000 0.000 0.348 23 F C 0.645 175.683 175.800 -1.270 0.000 1.124 23 F CA -1.810 55.781 58.000 -0.682 0.000 1.008 23 F CB 0.840 39.623 39.000 -0.362 0.000 1.139 23 F HN 0.326 nan 8.300 nan 0.000 0.452 24 N N 5.573 123.644 118.700 -1.048 0.000 2.414 24 N HA -0.017 4.723 4.740 -0.000 0.000 0.268 24 N C -1.788 173.475 175.510 -0.411 0.000 1.286 24 N CA -0.742 51.770 53.050 -0.896 0.000 0.896 24 N CB 1.183 39.530 38.487 -0.233 0.000 1.093 24 N HN 0.225 nan 8.380 nan 0.000 0.480 25 P HA -0.099 nan 4.420 nan 0.000 0.221 25 P C 0.150 177.403 177.300 -0.079 0.000 1.145 25 P CA 1.290 64.308 63.100 -0.138 0.000 0.795 25 P CB 0.260 31.925 31.700 -0.059 0.000 0.775 26 E N -0.949 119.218 120.200 -0.055 0.000 2.489 26 E HA 0.050 4.400 4.350 -0.000 0.000 0.193 26 E C 0.939 177.511 176.600 -0.046 0.000 1.057 26 E CA 0.214 56.597 56.400 -0.028 0.000 0.866 26 E CB -0.004 29.701 29.700 0.008 0.000 0.916 26 E HN 0.292 nan 8.360 nan 0.000 0.500 27 R N 0.499 120.948 120.500 -0.084 0.000 2.659 27 R HA 0.165 4.505 4.340 -0.000 0.000 0.418 27 R C 0.974 177.193 176.300 -0.134 0.000 1.076 27 R CA -0.052 55.990 56.100 -0.096 0.000 1.093 27 R CB 0.390 30.634 30.300 -0.094 0.000 1.400 27 R HN 0.142 nan 8.270 nan 0.000 0.583 28 Q N 0.297 120.027 119.800 -0.118 0.000 2.061 28 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 28 Q C 2.099 178.032 176.000 -0.111 0.000 0.984 28 Q CA 1.849 57.579 55.803 -0.121 0.000 0.846 28 Q CB -0.135 28.557 28.738 -0.076 0.000 0.902 28 Q HN 0.463 nan 8.270 nan 0.000 0.421 29 G N 1.621 110.372 108.800 -0.081 0.000 2.476 29 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 29 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 29 G C 1.021 175.872 174.900 -0.082 0.000 1.164 29 G CA 1.253 46.312 45.100 -0.068 0.000 0.768 29 G HN 0.264 nan 8.290 nan 0.000 0.560 30 D N 0.569 120.914 120.400 -0.091 0.000 2.117 30 D HA -0.055 4.585 4.640 -0.000 0.000 0.198 30 D C 2.572 178.791 176.300 -0.135 0.000 0.982 30 D CA 0.599 54.542 54.000 -0.095 0.000 0.828 30 D CB -0.080 40.670 40.800 -0.083 0.000 0.967 30 D HN 0.384 nan 8.370 nan 0.000 0.464 31 I N 1.339 121.789 120.570 -0.200 0.000 2.493 31 I HA -0.178 3.992 4.170 -0.000 0.000 0.254 31 I C 2.546 178.527 176.117 -0.227 0.000 1.160 31 I CA 0.480 61.598 61.300 -0.303 0.000 1.445 31 I CB -0.185 37.485 38.000 -0.549 0.000 1.086 31 I HN -0.107 nan 8.210 nan 0.000 0.433 32 A N 0.654 123.379 122.820 -0.159 0.000 1.902 32 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 32 A C 1.879 179.415 177.584 -0.079 0.000 1.181 32 A CA 1.897 53.873 52.037 -0.101 0.000 0.623 32 A CB -0.470 18.486 19.000 -0.073 0.000 0.818 32 A HN 0.344 nan 8.150 nan 0.000 0.443 33 D N 0.165 120.519 120.400 -0.078 0.000 2.347 33 D HA 0.170 4.810 4.640 -0.000 0.000 0.215 33 D C 0.854 177.119 176.300 -0.059 0.000 0.976 33 D CA 0.848 54.813 54.000 -0.058 0.000 0.884 33 D CB -0.280 40.490 40.800 -0.051 0.000 0.915 33 D HN 0.412 nan 8.370 nan 0.000 0.526 34 A N 1.053 123.824 122.820 -0.081 0.000 2.491 34 A HA 0.144 4.464 4.320 -0.000 0.000 0.261 34 A C 1.004 178.559 177.584 -0.049 0.000 1.101 34 A CA 0.011 52.004 52.037 -0.073 0.000 0.772 34 A CB 0.154 19.089 19.000 -0.109 0.000 1.043 34 A HN 0.002 nan 8.150 nan 0.000 0.501 35 I N 1.645 122.196 120.570 -0.031 0.000 4.124 35 I HA 0.042 4.212 4.170 -0.000 0.000 0.311 35 I C 1.450 177.561 176.117 -0.010 0.000 1.259 35 I CA 1.438 62.726 61.300 -0.019 0.000 1.315 35 I CB -0.529 37.462 38.000 -0.016 0.000 1.223 35 I HN 0.724 nan 8.210 nan 0.000 0.441 36 T N -2.117 112.431 114.554 -0.010 0.000 2.949 36 T HA 0.435 4.785 4.350 -0.000 0.000 0.287 36 T C 1.101 175.802 174.700 0.002 0.000 1.034 36 T CA -0.520 61.579 62.100 -0.002 0.000 1.018 36 T CB 2.236 71.103 68.868 -0.003 0.000 1.135 36 T HN -0.042 nan 8.240 nan 0.000 0.532 37 R N 0.031 120.536 120.500 0.008 0.000 2.096 37 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 37 R C 2.298 178.604 176.300 0.011 0.000 1.127 37 R CA 1.498 57.607 56.100 0.014 0.000 0.968 37 R CB -0.351 29.959 30.300 0.017 0.000 0.861 37 R HN 0.765 nan 8.270 nan 0.000 0.440 38 E N 0.945 121.149 120.200 0.006 0.000 2.077 38 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 38 E C 1.205 177.805 176.600 0.000 0.000 0.989 38 E CA 1.627 58.030 56.400 0.005 0.000 0.800 38 E CB -0.142 29.559 29.700 0.002 0.000 0.746 38 E HN 0.188 nan 8.360 nan 0.000 0.452 39 D N -0.633 119.763 120.400 -0.006 0.000 2.149 39 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 39 D C 1.962 178.250 176.300 -0.020 0.000 0.990 39 D CA 1.123 55.113 54.000 -0.017 0.000 0.839 39 D CB -0.216 40.569 40.800 -0.026 0.000 0.948 39 D HN 0.125 nan 8.370 nan 0.000 0.460 40 V N 1.183 121.091 119.914 -0.010 0.000 2.270 40 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 40 V C 2.451 178.555 176.094 0.016 0.000 1.043 40 V CA 1.556 63.856 62.300 -0.000 0.000 1.014 40 V CB -0.397 31.442 31.823 0.027 0.000 0.645 40 V HN 0.147 nan 8.190 nan 0.000 0.447 41 R N -0.041 120.472 120.500 0.022 0.000 2.103 41 R HA -0.264 4.076 4.340 -0.000 0.000 0.242 41 R C 2.334 178.646 176.300 0.021 0.000 1.142 41 R CA 1.997 58.113 56.100 0.027 0.000 0.960 41 R CB -0.459 29.854 30.300 0.022 0.000 0.858 41 R HN 0.653 nan 8.270 nan 0.000 0.439 42 E N 1.126 121.332 120.200 0.010 0.000 2.058 42 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 42 E C 2.027 178.631 176.600 0.007 0.000 0.997 42 E CA 1.005 57.409 56.400 0.006 0.000 0.801 42 E CB -0.010 29.688 29.700 -0.003 0.000 0.746 42 E HN 0.291 nan 8.360 nan 0.000 0.450 43 L N 0.237 121.458 121.223 -0.003 0.000 2.201 43 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 43 L C 2.426 179.316 176.870 0.033 0.000 1.105 43 L CA 0.383 55.219 54.840 -0.007 0.000 0.775 43 L CB -0.126 41.900 42.059 -0.056 0.000 0.913 43 L HN 0.118 nan 8.230 nan 0.000 0.440 44 V N -0.360 119.583 119.914 0.047 0.000 2.358 44 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 44 V C 1.945 178.077 176.094 0.064 0.000 1.047 44 V CA 1.778 64.124 62.300 0.077 0.000 1.035 44 V CB -0.436 31.431 31.823 0.073 0.000 0.658 44 V HN 0.439 nan 8.190 nan 0.000 0.452 45 D N -0.096 120.330 120.400 0.043 0.000 2.264 45 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 45 D C 1.915 178.237 176.300 0.037 0.000 0.966 45 D CA 0.884 54.905 54.000 0.035 0.000 0.864 45 D CB -0.080 40.735 40.800 0.024 0.000 0.933 45 D HN 0.562 nan 8.370 nan 0.000 0.499 46 E N -0.424 119.800 120.200 0.040 0.000 2.489 46 E HA 0.190 4.540 4.350 -0.000 0.000 0.193 46 E C 1.203 177.843 176.600 0.067 0.000 1.057 46 E CA 0.163 56.588 56.400 0.041 0.000 0.866 46 E CB 0.360 30.077 29.700 0.028 0.000 0.916 46 E HN 0.215 nan 8.360 nan 0.000 0.500 47 G N 1.143 109.995 108.800 0.087 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 1.036 176.071 174.900 0.224 0.000 0.986 47 G CA 0.479 45.657 45.100 0.131 0.000 0.683 47 G HN 0.439 nan 8.290 nan 0.000 0.527 48 A N -0.894 122.026 122.820 0.167 0.000 2.014 48 A HA 0.540 4.860 4.320 -0.000 0.000 0.218 48 A C 1.132 178.835 177.584 0.198 0.000 1.163 48 A CA 1.233 53.359 52.037 0.148 0.000 0.652 48 A CB 0.106 19.117 19.000 0.018 0.000 0.808 48 A HN 0.782 nan 8.150 nan 0.000 0.449 49 I N -0.066 120.651 120.570 0.244 0.000 2.436 49 I HA 0.338 4.508 4.170 -0.000 0.000 0.289 49 I C -0.712 175.625 176.117 0.368 0.000 1.010 49 I CA -0.369 61.149 61.300 0.362 0.000 1.098 49 I CB 1.833 40.002 38.000 0.282 0.000 1.266 49 I HN 0.302 nan 8.210 nan 0.000 0.434 50 Q N 3.884 123.964 119.800 0.467 0.000 2.544 50 Q HA 0.807 5.147 4.340 -0.000 0.000 0.291 50 Q C -1.180 174.950 176.000 0.217 0.000 1.068 50 Q CA -1.073 54.899 55.803 0.282 0.000 0.785 50 Q CB 2.912 31.763 28.738 0.188 0.000 1.481 50 Q HN 0.719 nan 8.270 nan 0.000 0.430 51 A N 1.296 124.180 122.820 0.107 0.000 2.303 51 A HA 0.550 4.870 4.320 -0.000 0.000 0.320 51 A C -0.777 176.821 177.584 0.024 0.000 1.192 51 A CA -0.514 51.563 52.037 0.068 0.000 0.821 51 A CB 0.887 19.915 19.000 0.046 0.000 1.188 51 A HN 0.555 nan 8.150 nan 0.000 0.492 52 K N 1.143 121.555 120.400 0.021 0.000 2.187 52 K HA 0.204 4.524 4.320 -0.000 0.000 0.247 52 K C -0.461 176.128 176.600 -0.018 0.000 1.019 52 K CA 0.085 56.361 56.287 -0.017 0.000 0.893 52 K CB 0.368 32.867 32.500 -0.002 0.000 1.025 52 K HN 0.712 nan 8.250 nan 0.000 0.500 53 D N 1.838 122.221 120.400 -0.029 0.000 2.255 53 D HA 0.074 4.714 4.640 -0.000 0.000 0.249 53 D C -0.535 175.756 176.300 -0.014 0.000 1.078 53 D CA -0.216 53.772 54.000 -0.021 0.000 0.896 53 D CB 1.104 41.888 40.800 -0.028 0.000 1.194 53 D HN 0.370 nan 8.370 nan 0.000 0.429 54 K N 0.753 121.148 120.400 -0.010 0.000 2.205 54 K HA 0.293 4.613 4.320 -0.000 0.000 0.279 54 K C 0.251 176.847 176.600 -0.008 0.000 1.027 54 K CA -0.784 55.499 56.287 -0.007 0.000 0.932 54 K CB 1.459 33.957 32.500 -0.004 0.000 1.032 54 K HN 0.274 nan 8.250 nan 0.000 0.466 55 K N 0.720 121.116 120.400 -0.007 0.000 2.098 55 K HA 0.506 4.826 4.320 -0.000 0.000 0.244 55 K C -0.326 176.271 176.600 -0.005 0.000 1.014 55 K CA -0.865 55.418 56.287 -0.007 0.000 0.917 55 K CB 1.220 33.716 32.500 -0.007 0.000 1.072 55 K HN 0.726 nan 8.250 nan 0.000 0.477 56 G N 0.804 109.601 108.800 -0.005 0.000 2.682 56 G HA2 0.254 4.214 3.960 -0.000 0.000 0.300 56 G HA3 0.254 4.214 3.960 -0.000 0.000 0.300 56 G C -1.453 173.445 174.900 -0.003 0.000 1.391 56 G CA -1.014 44.084 45.100 -0.004 0.000 0.990 56 G HN 0.575 nan 8.290 nan 0.000 0.501 57 N N 0.585 119.284 118.700 -0.002 0.000 2.492 57 N HA 0.251 4.991 4.740 -0.000 0.000 0.262 57 N C 0.452 175.961 175.510 -0.002 0.000 1.202 57 N CA 0.112 53.161 53.050 -0.002 0.000 0.926 57 N CB 1.119 39.605 38.487 -0.001 0.000 1.078 57 N HN 0.320 nan 8.380 nan 0.000 0.454 58 S N 1.504 117.203 115.700 -0.002 0.000 2.531 58 S HA 0.130 4.600 4.470 -0.000 0.000 0.279 58 S C 1.208 175.808 174.600 -0.000 0.000 1.305 58 S CA -0.269 57.930 58.200 -0.001 0.000 1.058 58 S CB 0.666 63.865 63.200 -0.002 0.000 0.899 58 S HN 0.396 nan 8.310 nan 0.000 0.493 59 R N 2.003 122.503 120.500 -0.000 0.000 2.468 59 R HA 0.132 4.472 4.340 -0.000 0.000 0.280 59 R C 2.038 178.339 176.300 0.001 0.000 0.963 59 R CA -0.009 56.092 56.100 0.001 0.000 1.083 59 R CB 0.018 30.319 30.300 0.000 0.000 1.200 59 R HN 0.785 nan 8.270 nan 0.000 0.541 60 G N 1.664 110.464 108.800 0.001 0.000 2.480 60 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.216 60 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.216 60 G C 1.384 176.286 174.900 0.003 0.000 1.200 60 G CA 0.420 45.521 45.100 0.001 0.000 0.782 60 G HN 0.259 nan 8.290 nan 0.000 0.554 61 R N 0.706 121.208 120.500 0.003 0.000 2.152 61 R HA 0.077 4.417 4.340 -0.000 0.000 0.232 61 R C 2.929 179.232 176.300 0.005 0.000 1.117 61 R CA 0.962 57.065 56.100 0.004 0.000 0.981 61 R CB -0.364 29.938 30.300 0.004 0.000 0.870 61 R HN 0.363 nan 8.270 nan 0.000 0.451 62 A N 1.620 124.443 122.820 0.004 0.000 1.877 62 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 62 A C 2.123 179.711 177.584 0.005 0.000 1.186 62 A CA 1.187 53.227 52.037 0.005 0.000 0.620 62 A CB -0.330 18.672 19.000 0.003 0.000 0.822 62 A HN 0.205 nan 8.150 nan 0.000 0.443 63 R N -0.321 120.182 120.500 0.004 0.000 2.081 63 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 63 R C 2.183 178.487 176.300 0.006 0.000 1.131 63 R CA 1.567 57.669 56.100 0.004 0.000 0.960 63 R CB -0.353 29.948 30.300 0.003 0.000 0.856 63 R HN 0.673 nan 8.270 nan 0.000 0.436 64 E N 0.255 120.459 120.200 0.008 0.000 2.058 64 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 64 E C 2.128 178.738 176.600 0.016 0.000 0.997 64 E CA 1.062 57.469 56.400 0.012 0.000 0.801 64 E CB -0.102 29.605 29.700 0.012 0.000 0.746 64 E HN 0.237 nan 8.360 nan 0.000 0.450 65 R N 1.042 121.550 120.500 0.015 0.000 2.081 65 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 65 R C 2.223 178.533 176.300 0.016 0.000 1.131 65 R CA 1.674 57.785 56.100 0.018 0.000 0.960 65 R CB -0.052 30.256 30.300 0.014 0.000 0.856 65 R HN 0.195 nan 8.270 nan 0.000 0.436 66 Q N 0.068 119.873 119.800 0.010 0.000 2.135 66 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 66 Q C 2.028 178.029 176.000 0.001 0.000 0.981 66 Q CA 1.881 57.687 55.803 0.005 0.000 0.856 66 Q CB 0.073 28.812 28.738 0.002 0.000 0.902 66 Q HN 0.358 nan 8.270 nan 0.000 0.425 67 K N 0.254 120.657 120.400 0.004 0.000 2.001 67 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 67 K C 2.052 178.651 176.600 -0.002 0.000 1.048 67 K CA 0.815 57.102 56.287 0.000 0.000 0.932 67 K CB 0.048 32.552 32.500 0.006 0.000 0.715 67 K HN 0.006 nan 8.250 nan 0.000 0.437 68 K N 1.020 121.434 120.400 0.022 0.000 2.044 68 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 68 K C 2.133 178.739 176.600 0.009 0.000 1.049 68 K CA 1.492 57.810 56.287 0.051 0.000 0.927 68 K CB -0.305 32.251 32.500 0.093 0.000 0.713 68 K HN 0.187 nan 8.250 nan 0.000 0.443 69 R N 0.292 120.799 120.500 0.012 0.000 2.115 69 R HA -0.034 4.306 4.340 -0.000 0.000 0.230 69 R C 2.377 178.657 176.300 -0.033 0.000 1.111 69 R CA 1.045 57.145 56.100 -0.001 0.000 0.976 69 R CB -0.311 29.994 30.300 0.009 0.000 0.870 69 R HN 0.207 nan 8.270 nan 0.000 0.445 70 A N 1.514 124.313 122.820 -0.035 0.000 1.930 70 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 70 A C 2.003 179.542 177.584 -0.076 0.000 1.175 70 A CA 1.394 53.406 52.037 -0.042 0.000 0.627 70 A CB -0.183 18.799 19.000 -0.030 0.000 0.815 70 A HN 0.120 nan 8.150 nan 0.000 0.443 71 K N -0.733 119.598 120.400 -0.116 0.000 2.525 71 K HA 0.175 4.495 4.320 -0.000 0.000 0.192 71 K C 0.930 177.330 176.600 -0.334 0.000 1.029 71 K CA 1.181 57.347 56.287 -0.202 0.000 1.029 71 K CB -0.411 31.959 32.500 -0.217 0.000 0.814 71 K HN 0.832 nan 8.250 nan 0.000 0.503 72 G N -0.147 108.513 108.800 -0.233 0.000 2.176 72 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.232 72 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.232 72 G C -0.362 174.474 174.900 -0.107 0.000 0.986 72 G CA 0.168 45.155 45.100 -0.187 0.000 0.643 72 G HN 0.433 nan 8.290 nan 0.000 0.522 73 H N -0.127 118.944 119.070 0.002 0.000 2.517 73 H HA 0.602 5.158 4.556 -0.000 0.000 0.346 73 H C 1.205 176.535 175.328 0.002 0.000 1.222 73 H CA 0.325 56.375 56.048 0.002 0.000 1.314 73 H CB 0.483 30.246 29.762 0.002 0.000 1.609 73 H HN 0.378 nan 8.280 nan 0.000 0.571 74 Q N -0.253 119.636 119.800 0.147 0.000 2.487 74 Q HA -0.188 4.152 4.340 -0.000 0.000 0.279 74 Q C -0.372 175.658 176.000 0.051 0.000 1.228 74 Q CA 0.694 56.540 55.803 0.071 0.000 0.873 74 Q CB -1.085 27.690 28.738 0.061 0.000 1.260 74 Q HN 0.575 nan 8.270 nan 0.000 0.471 75 K N -0.558 119.874 120.400 0.054 0.000 2.895 75 K HA 0.227 4.547 4.320 -0.000 0.000 0.200 75 K C 0.535 177.154 176.600 0.031 0.000 1.133 75 K CA 0.228 56.536 56.287 0.036 0.000 1.060 75 K CB 1.208 33.727 32.500 0.032 0.000 0.735 75 K HN 0.265 nan 8.250 nan 0.000 0.451 76 G N 0.241 109.059 108.800 0.029 0.000 2.634 76 G HA2 0.265 4.225 3.960 -0.000 0.000 0.255 76 G HA3 0.265 4.225 3.960 -0.000 0.000 0.255 76 G C 1.140 176.049 174.900 0.016 0.000 1.205 76 G CA 0.064 45.177 45.100 0.022 0.000 0.884 76 G HN 0.159 nan 8.290 nan 0.000 0.549 77 A N -0.052 122.776 122.820 0.013 0.000 1.958 77 A HA -0.056 4.264 4.320 -0.000 0.000 0.221 77 A C 2.475 180.064 177.584 0.008 0.000 1.178 77 A CA 2.447 54.489 52.037 0.009 0.000 0.642 77 A CB -0.862 18.143 19.000 0.008 0.000 0.816 77 A HN 1.213 nan 8.150 nan 0.000 0.453 78 G N -2.039 106.766 108.800 0.007 0.000 2.848 78 G HA2 0.153 4.113 3.960 -0.000 0.000 0.208 78 G HA3 0.153 4.113 3.960 -0.000 0.000 0.208 78 G C 1.242 176.146 174.900 0.007 0.000 1.152 78 G CA 0.998 46.101 45.100 0.006 0.000 0.789 78 G HN 0.487 nan 8.290 nan 0.000 0.531 79 S N -0.588 115.118 115.700 0.010 0.000 2.540 79 S HA 0.238 4.708 4.470 -0.000 0.000 0.222 79 S C 0.947 175.553 174.600 0.010 0.000 1.008 79 S CA -0.501 57.706 58.200 0.011 0.000 0.939 79 S CB 0.571 63.780 63.200 0.015 0.000 0.865 79 S HN 0.324 nan 8.310 nan 0.000 0.499 80 R N 0.990 121.495 120.500 0.010 0.000 2.404 80 R HA 0.428 4.768 4.340 -0.000 0.000 0.291 80 R C 0.450 176.754 176.300 0.007 0.000 1.025 80 R CA -0.233 55.872 56.100 0.009 0.000 0.991 80 R CB 0.681 30.986 30.300 0.009 0.000 1.053 80 R HN -0.119 nan 8.270 nan 0.000 0.479 81 K N 0.447 120.851 120.400 0.006 0.000 2.462 81 K HA 0.206 4.526 4.320 -0.000 0.000 0.201 81 K C 0.463 177.066 176.600 0.005 0.000 1.268 81 K CA 0.346 56.636 56.287 0.005 0.000 0.933 81 K CB 0.973 33.476 32.500 0.005 0.000 1.162 81 K HN 0.706 nan 8.250 nan 0.000 0.527 82 G N 0.609 109.412 108.800 0.005 0.000 2.477 82 G HA2 0.322 4.282 3.960 -0.000 0.000 0.304 82 G HA3 0.322 4.282 3.960 -0.000 0.000 0.304 82 G C -0.850 174.053 174.900 0.005 0.000 1.175 82 G CA -0.368 44.735 45.100 0.005 0.000 0.907 82 G HN 0.016 nan 8.290 nan 0.000 0.509 83 K N -0.036 120.367 120.400 0.004 0.000 2.230 83 K HA 0.398 4.718 4.320 -0.000 0.000 0.253 83 K C 1.543 178.146 176.600 0.005 0.000 1.008 83 K CA 0.617 56.906 56.287 0.004 0.000 0.910 83 K CB 0.762 33.263 32.500 0.002 0.000 0.994 83 K HN 0.391 nan 8.250 nan 0.000 0.495 84 A N 2.266 125.089 122.820 0.005 0.000 1.892 84 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 84 A C 2.048 179.637 177.584 0.008 0.000 1.188 84 A CA 2.235 54.277 52.037 0.007 0.000 0.631 84 A CB -1.487 17.517 19.000 0.007 0.000 0.822 84 A HN 0.875 nan 8.150 nan 0.000 0.447 85 G N -1.122 107.682 108.800 0.007 0.000 2.498 85 G HA2 0.070 4.030 3.960 -0.000 0.000 0.219 85 G HA3 0.070 4.030 3.960 -0.000 0.000 0.219 85 G C 1.505 176.411 174.900 0.009 0.000 1.119 85 G CA 1.341 46.446 45.100 0.008 0.000 0.766 85 G HN 0.815 nan 8.290 nan 0.000 0.552 86 A N 0.635 123.459 122.820 0.007 0.000 1.903 86 A HA 0.186 4.506 4.320 -0.000 0.000 0.213 86 A C 2.409 179.998 177.584 0.009 0.000 1.185 86 A CA 1.074 53.115 52.037 0.007 0.000 0.628 86 A CB -0.205 18.798 19.000 0.006 0.000 0.830 86 A HN 0.312 nan 8.150 nan 0.000 0.446 87 R N -1.065 119.441 120.500 0.009 0.000 2.090 87 R HA -0.001 4.339 4.340 -0.000 0.000 0.228 87 R C 0.907 177.213 176.300 0.011 0.000 1.110 87 R CA 1.267 57.373 56.100 0.010 0.000 0.973 87 R CB 0.032 30.337 30.300 0.009 0.000 0.869 87 R HN 0.630 nan 8.270 nan 0.000 0.440 88 Q N 0.771 120.579 119.800 0.014 0.000 2.275 88 Q HA 0.122 4.462 4.340 -0.000 0.000 0.266 88 Q C -1.458 174.555 176.000 0.021 0.000 1.002 88 Q CA -0.506 55.307 55.803 0.017 0.000 0.761 88 Q CB 1.325 30.074 28.738 0.019 0.000 1.255 88 Q HN 0.024 nan 8.270 nan 0.000 0.446 89 N N 2.246 120.960 118.700 0.024 0.000 2.427 89 N HA -0.047 4.693 4.740 -0.000 0.000 0.269 89 N C 0.808 176.343 175.510 0.042 0.000 1.235 89 N CA 0.703 53.770 53.050 0.028 0.000 0.934 89 N CB 1.069 39.573 38.487 0.028 0.000 1.121 89 N HN 0.813 nan 8.380 nan 0.000 0.480 90 S N 4.228 119.952 115.700 0.040 0.000 2.383 90 S HA -0.154 4.316 4.470 -0.000 0.000 0.229 90 S C 1.703 176.359 174.600 0.094 0.000 1.030 90 S CA 0.752 58.986 58.200 0.056 0.000 1.002 90 S CB -0.085 63.132 63.200 0.029 0.000 0.829 90 S HN 0.607 nan 8.310 nan 0.000 0.467 91 K N 1.209 121.655 120.400 0.076 0.000 2.057 91 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 91 K C 2.265 178.967 176.600 0.170 0.000 1.050 91 K CA 1.623 57.980 56.287 0.117 0.000 0.935 91 K CB -0.352 32.189 32.500 0.068 0.000 0.715 91 K HN 0.610 nan 8.250 nan 0.000 0.439 92 E N 0.408 120.671 120.200 0.104 0.000 2.110 92 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 92 E C 1.583 178.228 176.600 0.075 0.000 0.988 92 E CA 1.541 57.987 56.400 0.078 0.000 0.804 92 E CB -0.021 29.707 29.700 0.048 0.000 0.745 92 E HN 0.277 nan 8.360 nan 0.000 0.458 93 D N -0.222 120.233 120.400 0.090 0.000 2.144 93 D HA -0.187 4.453 4.640 -0.000 0.000 0.200 93 D C 1.575 177.936 176.300 0.102 0.000 0.978 93 D CA 1.082 55.129 54.000 0.077 0.000 0.833 93 D CB -0.254 40.594 40.800 0.080 0.000 0.961 93 D HN 0.385 nan 8.370 nan 0.000 0.470 94 W N 1.587 122.880 121.300 -0.012 0.000 2.388 94 W HA -0.114 4.546 4.660 -0.000 0.000 0.294 94 W C 1.349 177.858 176.519 -0.016 0.000 1.212 94 W CA 1.116 58.451 57.345 -0.017 0.000 1.271 94 W CB -0.109 29.338 29.460 -0.022 0.000 1.126 94 W HN 0.058 nan 8.180 nan 0.000 0.535 95 E N 0.398 120.534 120.200 -0.108 0.000 2.106 95 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 95 E C 2.383 178.839 176.600 -0.240 0.000 0.984 95 E CA 1.548 57.815 56.400 -0.223 0.000 0.806 95 E CB -0.486 29.206 29.700 -0.014 0.000 0.750 95 E HN 0.061 nan 8.360 nan 0.000 0.458 96 S N 0.659 116.277 115.700 -0.138 0.000 2.344 96 S HA -0.181 4.289 4.470 -0.000 0.000 0.217 96 S C 1.973 176.469 174.600 -0.173 0.000 1.033 96 S CA 1.183 59.315 58.200 -0.113 0.000 1.017 96 S CB -0.040 63.127 63.200 -0.054 0.000 0.941 96 S HN 0.140 nan 8.310 nan 0.000 0.430 97 R N 0.287 120.672 120.500 -0.192 0.000 2.094 97 R HA -0.080 4.260 4.340 -0.000 0.000 0.239 97 R C 2.270 178.361 176.300 -0.347 0.000 1.137 97 R CA 1.739 57.710 56.100 -0.215 0.000 0.943 97 R CB -0.632 29.579 30.300 -0.148 0.000 0.850 97 R HN 0.388 nan 8.270 nan 0.000 0.433 98 I N 1.157 121.324 120.570 -0.672 0.000 2.454 98 I HA -0.229 3.941 4.170 -0.000 0.000 0.254 98 I C 2.066 177.940 176.117 -0.405 0.000 1.156 98 I CA 1.425 62.282 61.300 -0.737 0.000 1.433 98 I CB -0.435 36.740 38.000 -1.374 0.000 1.082 98 I HN 0.184 nan 8.210 nan 0.000 0.432 99 R N 0.014 120.326 120.500 -0.313 0.000 2.073 99 R HA -0.046 4.294 4.340 -0.000 0.000 0.229 99 R C 2.319 178.550 176.300 -0.114 0.000 1.120 99 R CA 1.292 57.290 56.100 -0.170 0.000 0.967 99 R CB -0.269 29.956 30.300 -0.125 0.000 0.862 99 R HN 0.343 nan 8.270 nan 0.000 0.436 100 A N 1.157 123.904 122.820 -0.121 0.000 1.877 100 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 100 A C 2.033 179.574 177.584 -0.071 0.000 1.186 100 A CA 1.313 53.302 52.037 -0.079 0.000 0.620 100 A CB -0.439 18.516 19.000 -0.075 0.000 0.822 100 A HN 0.319 nan 8.150 nan 0.000 0.443 101 Q N -0.883 118.856 119.800 -0.102 0.000 2.124 101 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 101 Q C 2.338 178.307 176.000 -0.052 0.000 0.977 101 Q CA 1.551 57.304 55.803 -0.084 0.000 0.850 101 Q CB -0.153 28.530 28.738 -0.091 0.000 0.901 101 Q HN 0.614 nan 8.270 nan 0.000 0.429 102 R N -0.469 119.995 120.500 -0.061 0.000 2.115 102 R HA -0.041 4.299 4.340 -0.000 0.000 0.226 102 R C 2.229 178.595 176.300 0.111 0.000 1.100 102 R CA 1.419 57.543 56.100 0.040 0.000 0.980 102 R CB -0.052 30.263 30.300 0.026 0.000 0.875 102 R HN 0.187 nan 8.270 nan 0.000 0.445 103 T N 0.926 115.507 114.554 0.045 0.000 2.777 103 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 103 T C 1.622 176.354 174.700 0.053 0.000 1.040 103 T CA 1.245 63.374 62.100 0.049 0.000 1.141 103 T CB -0.058 68.818 68.868 0.013 0.000 0.868 103 T HN 0.054 nan 8.240 nan 0.000 0.444 104 K N 1.661 122.079 120.400 0.030 0.000 1.991 104 K HA 0.005 4.325 4.320 -0.000 0.000 0.212 104 K C 2.068 178.708 176.600 0.066 0.000 1.049 104 K CA 1.463 57.764 56.287 0.023 0.000 0.932 104 K CB -0.962 31.530 32.500 -0.013 0.000 0.717 104 K HN 0.290 nan 8.250 nan 0.000 0.441 105 L N 0.243 121.533 121.223 0.111 0.000 2.127 105 L HA -0.177 4.163 4.340 -0.000 0.000 0.211 105 L C 2.771 179.829 176.870 0.315 0.000 1.089 105 L CA 1.658 56.638 54.840 0.232 0.000 0.757 105 L CB -0.467 41.754 42.059 0.270 0.000 0.899 105 L HN 0.301 nan 8.230 nan 0.000 0.434 106 R N 0.438 121.091 120.500 0.254 0.000 2.092 106 R HA -0.159 4.181 4.340 -0.000 0.000 0.231 106 R C 2.074 178.380 176.300 0.010 0.000 1.119 106 R CA 1.396 57.566 56.100 0.118 0.000 0.970 106 R CB 0.042 30.409 30.300 0.111 0.000 0.864 106 R HN 0.470 nan 8.270 nan 0.000 0.440 107 E N 0.464 120.682 120.200 0.030 0.000 2.046 107 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 107 E C 2.095 178.693 176.600 -0.004 0.000 0.982 107 E CA 1.037 57.438 56.400 0.002 0.000 0.800 107 E CB -0.120 29.584 29.700 0.007 0.000 0.756 107 E HN 0.319 nan 8.360 nan 0.000 0.449 108 L N 0.933 122.168 121.223 0.021 0.000 2.189 108 L HA -0.197 4.143 4.340 -0.000 0.000 0.214 108 L C 2.740 179.611 176.870 0.001 0.000 1.097 108 L CA 1.069 55.921 54.840 0.020 0.000 0.764 108 L CB -0.448 41.639 42.059 0.045 0.000 0.900 108 L HN 0.117 nan 8.230 nan 0.000 0.436 109 R N 0.200 120.681 120.500 -0.033 0.000 2.062 109 R HA -0.127 4.213 4.340 -0.000 0.000 0.226 109 R C 1.847 178.080 176.300 -0.113 0.000 1.125 109 R CA 1.530 57.560 56.100 -0.117 0.000 0.966 109 R CB 0.008 30.084 30.300 -0.372 0.000 0.861 109 R HN 0.333 nan 8.270 nan 0.000 0.433 110 D N 0.422 120.759 120.400 -0.105 0.000 2.117 110 D HA -0.200 4.440 4.640 -0.000 0.000 0.198 110 D C 1.584 177.854 176.300 -0.051 0.000 0.982 110 D CA 1.078 55.030 54.000 -0.080 0.000 0.828 110 D CB -0.272 40.487 40.800 -0.068 0.000 0.967 110 D HN 0.453 nan 8.370 nan 0.000 0.464 111 E N 0.364 120.542 120.200 -0.038 0.000 2.267 111 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 111 E C 1.259 177.845 176.600 -0.022 0.000 0.998 111 E CA 1.208 57.594 56.400 -0.024 0.000 0.830 111 E CB -0.029 29.661 29.700 -0.016 0.000 0.751 111 E HN 0.329 nan 8.360 nan 0.000 0.491 112 G N -0.746 108.038 108.800 -0.027 0.000 2.234 112 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.235 112 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.235 112 G C 1.096 175.991 174.900 -0.009 0.000 0.997 112 G CA 0.582 45.669 45.100 -0.021 0.000 0.623 112 G HN 0.345 nan 8.290 nan 0.000 0.514 113 T N 0.687 115.238 114.554 -0.004 0.000 2.849 113 T HA 0.127 4.477 4.350 -0.000 0.000 0.270 113 T C 0.997 175.707 174.700 0.017 0.000 1.066 113 T CA 1.310 63.413 62.100 0.005 0.000 1.130 113 T CB -0.007 68.865 68.868 0.006 0.000 0.864 113 T HN 0.412 nan 8.240 nan 0.000 0.481 114 L N 1.528 122.766 121.223 0.025 0.000 2.362 114 L HA 0.408 4.748 4.340 -0.000 0.000 0.275 114 L C 0.238 177.134 176.870 0.043 0.000 0.998 114 L CA -0.950 53.923 54.840 0.054 0.000 0.820 114 L CB 1.988 44.113 42.059 0.110 0.000 1.270 114 L HN 0.063 nan 8.230 nan 0.000 0.415 115 S N 0.019 115.750 115.700 0.052 0.000 2.576 115 S HA 0.066 4.536 4.470 -0.000 0.000 0.276 115 S C 1.209 175.854 174.600 0.075 0.000 1.339 115 S CA -0.176 58.048 58.200 0.041 0.000 1.039 115 S CB 1.432 64.655 63.200 0.039 0.000 0.902 115 S HN 0.743 nan 8.310 nan 0.000 0.516 116 S N 1.491 117.216 115.700 0.041 0.000 2.488 116 S HA -0.174 4.296 4.470 -0.000 0.000 0.246 116 S C 1.707 176.397 174.600 0.151 0.000 0.992 116 S CA 1.062 59.306 58.200 0.074 0.000 0.963 116 S CB -1.042 62.164 63.200 0.011 0.000 0.754 116 S HN 1.061 nan 8.310 nan 0.000 0.519 117 S N 1.312 117.078 115.700 0.110 0.000 2.456 117 S HA 0.026 4.496 4.470 -0.000 0.000 0.224 117 S C 1.919 176.589 174.600 0.116 0.000 1.035 117 S CA 0.089 58.349 58.200 0.100 0.000 0.940 117 S CB -0.461 62.779 63.200 0.066 0.000 0.799 117 S HN 0.635 nan 8.310 nan 0.000 0.508 118 Q N 0.018 119.893 119.800 0.125 0.000 2.083 118 Q HA -0.046 4.294 4.340 -0.000 0.000 0.198 118 Q C 1.970 178.067 176.000 0.162 0.000 0.969 118 Q CA 1.506 57.385 55.803 0.126 0.000 0.838 118 Q CB -0.564 28.239 28.738 0.108 0.000 0.900 118 Q HN 0.719 nan 8.270 nan 0.000 0.436 119 Y N 2.121 122.457 120.300 0.061 0.000 2.053 119 Y HA -0.350 4.200 4.550 -0.000 0.000 0.277 119 Y C 2.517 178.482 175.900 0.109 0.000 1.159 119 Y CA 2.141 60.284 58.100 0.072 0.000 1.125 119 Y CB -0.201 38.277 38.460 0.030 0.000 0.969 119 Y HN -0.088 nan 8.280 nan 0.000 0.492 120 R N 1.163 121.685 120.500 0.037 0.000 2.096 120 R HA -0.223 4.117 4.340 -0.000 0.000 0.240 120 R C 2.232 178.532 176.300 -0.001 0.000 1.139 120 R CA 2.222 58.289 56.100 -0.056 0.000 0.952 120 R CB -1.176 29.166 30.300 0.069 0.000 0.854 120 R HN 0.666 nan 8.270 nan 0.000 0.436 121 D N -0.403 120.030 120.400 0.055 0.000 2.097 121 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 121 D C 1.880 178.244 176.300 0.106 0.000 0.989 121 D CA 1.536 55.588 54.000 0.086 0.000 0.827 121 D CB 0.064 40.929 40.800 0.108 0.000 0.966 121 D HN 0.323 nan 8.370 nan 0.000 0.456 122 L N -0.230 121.060 121.223 0.112 0.000 2.056 122 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 122 L C 2.652 179.606 176.870 0.140 0.000 1.078 122 L CA 0.926 55.864 54.840 0.164 0.000 0.749 122 L CB -0.669 41.453 42.059 0.106 0.000 0.901 122 L HN 0.139 nan 8.230 nan 0.000 0.433 123 Y N 1.331 121.524 120.300 -0.179 0.000 2.097 123 Y HA -0.349 4.201 4.550 -0.000 0.000 0.282 123 Y C 2.335 178.189 175.900 -0.077 0.000 1.152 123 Y CA 2.058 60.021 58.100 -0.228 0.000 1.136 123 Y CB -0.174 37.965 38.460 -0.536 0.000 0.975 123 Y HN 0.216 nan 8.280 nan 0.000 0.498 124 D N 0.006 120.494 120.400 0.146 0.000 2.149 124 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 124 D C 2.003 178.295 176.300 -0.013 0.000 0.990 124 D CA 1.552 55.599 54.000 0.078 0.000 0.839 124 D CB -0.212 40.641 40.800 0.088 0.000 0.948 124 D HN 0.414 nan 8.370 nan 0.000 0.460 125 K N 0.297 120.694 120.400 -0.005 0.000 2.148 125 K HA 0.020 4.340 4.320 -0.000 0.000 0.204 125 K C 2.063 178.516 176.600 -0.244 0.000 1.050 125 K CA 0.880 57.088 56.287 -0.132 0.000 0.942 125 K CB 0.039 32.456 32.500 -0.138 0.000 0.724 125 K HN 0.028 nan 8.250 nan 0.000 0.446 126 A N 1.178 123.984 122.820 -0.022 0.000 1.855 126 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 126 A C 2.417 179.982 177.584 -0.032 0.000 1.191 126 A CA 1.822 53.880 52.037 0.034 0.000 0.613 126 A CB -1.242 17.822 19.000 0.107 0.000 0.829 126 A HN 0.399 nan 8.150 nan 0.000 0.442 127 G N -0.793 107.946 108.800 -0.101 0.000 2.479 127 G HA2 0.048 4.008 3.960 -0.000 0.000 0.220 127 G HA3 0.048 4.008 3.960 -0.000 0.000 0.220 127 G C 1.248 176.206 174.900 0.095 0.000 1.115 127 G CA 1.146 46.259 45.100 0.022 0.000 0.757 127 G HN 0.789 nan 8.290 nan 0.000 0.560 128 G N -0.475 108.313 108.800 -0.020 0.000 2.985 128 G HA2 0.381 4.341 3.960 -0.000 0.000 0.209 128 G HA3 0.381 4.341 3.960 -0.000 0.000 0.209 128 G C 1.131 175.982 174.900 -0.082 0.000 1.165 128 G CA 0.420 45.480 45.100 -0.066 0.000 0.776 128 G HN 1.307 nan 8.290 nan 0.000 0.541 129 G N 0.424 109.227 108.800 0.006 0.000 2.272 129 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.280 129 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.280 129 G C 0.755 175.549 174.900 -0.178 0.000 1.067 129 G CA 0.383 45.507 45.100 0.039 0.000 0.902 129 G HN 0.381 nan 8.290 nan 0.000 0.500 130 E N -1.114 118.800 120.200 -0.477 0.000 2.385 130 E HA 0.144 4.494 4.350 -0.000 0.000 0.194 130 E C 0.603 176.718 176.600 -0.809 0.000 1.013 130 E CA 0.568 56.519 56.400 -0.748 0.000 0.866 130 E CB 0.155 29.174 29.700 -1.135 0.000 0.832 130 E HN 0.656 nan 8.360 nan 0.000 0.500 131 F N 0.746 120.650 119.950 -0.077 0.000 2.467 131 F HA 0.270 4.797 4.527 -0.000 0.000 0.336 131 F C 1.181 176.968 175.800 -0.021 0.000 1.123 131 F CA -1.020 56.940 58.000 -0.067 0.000 0.964 131 F CB 1.421 40.367 39.000 -0.091 0.000 1.136 131 F HN -0.303 nan 8.300 nan 0.000 0.447 132 D N 0.815 121.306 120.400 0.152 0.000 2.219 132 D HA -0.047 4.593 4.640 -0.000 0.000 0.205 132 D C 0.713 177.064 176.300 0.083 0.000 0.970 132 D CA 1.164 55.223 54.000 0.098 0.000 0.851 132 D CB 0.239 41.083 40.800 0.073 0.000 0.943 132 D HN 0.518 nan 8.370 nan 0.000 0.488 133 S N -2.228 113.525 115.700 0.089 0.000 2.661 133 S HA 0.253 4.723 4.470 -0.000 0.000 0.268 133 S C 0.731 175.342 174.600 0.019 0.000 1.162 133 S CA -0.705 57.518 58.200 0.039 0.000 0.817 133 S CB 1.336 64.553 63.200 0.027 0.000 1.141 133 S HN -0.200 nan 8.310 nan 0.000 0.477 134 V N 1.498 121.404 119.914 -0.015 0.000 2.261 134 V HA -0.107 4.013 4.120 -0.000 0.000 0.246 134 V C 3.105 179.176 176.094 -0.039 0.000 1.047 134 V CA 2.725 65.000 62.300 -0.042 0.000 1.015 134 V CB -1.675 30.126 31.823 -0.038 0.000 0.642 134 V HN 1.035 nan 8.190 nan 0.000 0.446 135 A N -0.044 122.768 122.820 -0.014 0.000 1.884 135 A HA -0.375 3.945 4.320 -0.000 0.000 0.219 135 A C 2.037 179.625 177.584 0.007 0.000 1.197 135 A CA 2.605 54.640 52.037 -0.003 0.000 0.637 135 A CB -0.932 18.073 19.000 0.008 0.000 0.827 135 A HN 0.590 nan 8.150 nan 0.000 0.450 136 D N -1.113 119.305 120.400 0.031 0.000 2.182 136 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 136 D C 1.753 178.081 176.300 0.047 0.000 0.986 136 D CA 1.233 55.279 54.000 0.076 0.000 0.847 136 D CB -0.129 40.745 40.800 0.122 0.000 0.942 136 D HN 0.322 nan 8.370 nan 0.000 0.467 137 L N 0.816 121.982 121.223 -0.095 0.000 2.005 137 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 137 L C 1.898 178.649 176.870 -0.199 0.000 1.072 137 L CA 1.745 56.332 54.840 -0.422 0.000 0.744 137 L CB -0.665 41.079 42.059 -0.526 0.000 0.895 137 L HN 0.007 nan 8.230 nan 0.000 0.433 138 E N -0.461 119.675 120.200 -0.106 0.000 2.070 138 E HA -0.287 4.063 4.350 -0.000 0.000 0.197 138 E C 2.294 178.887 176.600 -0.011 0.000 1.004 138 E CA 1.662 58.031 56.400 -0.052 0.000 0.805 138 E CB -0.214 29.466 29.700 -0.034 0.000 0.744 138 E HN 0.463 nan 8.360 nan 0.000 0.451 139 R N -0.148 120.362 120.500 0.017 0.000 2.096 139 R HA -0.217 4.123 4.340 -0.000 0.000 0.240 139 R C 2.414 178.756 176.300 0.070 0.000 1.139 139 R CA 1.808 57.933 56.100 0.043 0.000 0.952 139 R CB -0.582 29.756 30.300 0.064 0.000 0.854 139 R HN 0.310 nan 8.270 nan 0.000 0.436 140 Y N 1.479 121.768 120.300 -0.018 0.000 2.165 140 Y HA -0.199 4.351 4.550 -0.000 0.000 0.286 140 Y C 2.043 177.936 175.900 -0.012 0.000 1.155 140 Y CA 1.450 59.561 58.100 0.018 0.000 1.164 140 Y CB -0.253 38.254 38.460 0.079 0.000 0.978 140 Y HN -0.018 nan 8.280 nan 0.000 0.513 141 I N 0.341 120.924 120.570 0.022 0.000 2.194 141 I HA -0.319 3.851 4.170 -0.000 0.000 0.246 141 I C 0.673 176.722 176.117 -0.113 0.000 1.093 141 I CA 1.644 62.911 61.300 -0.056 0.000 1.355 141 I CB -0.486 37.505 38.000 -0.016 0.000 1.046 141 I HN 0.219 nan 8.210 nan 0.000 0.413 142 D N 2.250 122.600 120.400 -0.082 0.000 2.841 142 D HA 0.352 4.992 4.640 -0.000 0.000 0.244 142 D C 0.716 176.955 176.300 -0.102 0.000 1.228 142 D CA 0.667 54.624 54.000 -0.072 0.000 0.872 142 D CB -0.502 40.274 40.800 -0.040 0.000 1.082 142 D HN 0.363 nan 8.370 nan 0.000 0.457 143 A N 0.000 122.713 122.820 -0.178 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.918 52.037 -0.199 0.000 0.836 143 A CB 0.000 18.932 19.000 -0.114 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486