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 1k9m_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 0.000 174.701 174.700 0.001 0.000 1.109 1 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 1 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 2 D N 1.814 122.218 120.400 0.006 0.000 2.473 2 D HA 0.373 5.013 4.640 -0.000 0.000 0.253 2 D C 0.351 176.671 176.300 0.034 0.000 1.233 2 D CA -0.776 53.234 54.000 0.017 0.000 0.908 2 D CB 0.930 41.737 40.800 0.012 0.000 1.170 2 D HN 0.613 nan 8.370 nan 0.000 0.558 3 L N 2.546 123.808 121.223 0.066 0.000 2.700 3 L HA 0.091 4.431 4.340 -0.000 0.000 0.234 3 L C 2.089 179.059 176.870 0.167 0.000 1.156 3 L CA -0.102 54.816 54.840 0.129 0.000 0.946 3 L CB -0.104 42.086 42.059 0.218 0.000 1.216 3 L HN 0.267 nan 8.230 nan 0.000 0.493 4 S N 0.768 116.518 115.700 0.084 0.000 2.383 4 S HA -0.240 4.230 4.470 -0.000 0.000 0.229 4 S C 2.199 176.838 174.600 0.064 0.000 1.030 4 S CA 1.112 59.344 58.200 0.054 0.000 1.002 4 S CB -0.266 62.949 63.200 0.025 0.000 0.829 4 S HN 0.433 nan 8.310 nan 0.000 0.467 5 A N 1.657 124.515 122.820 0.064 0.000 1.873 5 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 5 A C 2.324 179.960 177.584 0.087 0.000 1.186 5 A CA 1.615 53.685 52.037 0.056 0.000 0.616 5 A CB -0.893 18.130 19.000 0.038 0.000 0.823 5 A HN 0.494 nan 8.150 nan 0.000 0.442 6 Q N 0.153 120.028 119.800 0.126 0.000 2.061 6 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 6 Q C 2.094 178.289 176.000 0.325 0.000 0.984 6 Q CA 1.712 57.624 55.803 0.182 0.000 0.846 6 Q CB -0.197 28.616 28.738 0.126 0.000 0.902 6 Q HN 0.432 nan 8.270 nan 0.000 0.421 7 K N 0.344 120.936 120.400 0.319 0.000 2.044 7 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 7 K C 2.033 178.669 176.600 0.060 0.000 1.049 7 K CA 1.527 57.862 56.287 0.080 0.000 0.927 7 K CB -0.378 32.063 32.500 -0.097 0.000 0.713 7 K HN 0.222 nan 8.250 nan 0.000 0.443 8 R N 0.916 121.450 120.500 0.057 0.000 2.081 8 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 8 R C 2.460 178.793 176.300 0.055 0.000 1.131 8 R CA 1.055 57.178 56.100 0.039 0.000 0.960 8 R CB -0.206 30.112 30.300 0.031 0.000 0.856 8 R HN 0.106 nan 8.270 nan 0.000 0.436 9 L N 0.240 121.511 121.223 0.079 0.000 2.005 9 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 9 L C 2.794 179.717 176.870 0.089 0.000 1.072 9 L CA 1.318 56.201 54.840 0.073 0.000 0.744 9 L CB -0.695 41.405 42.059 0.068 0.000 0.895 9 L HN 0.317 nan 8.230 nan 0.000 0.433 10 A N 0.281 123.189 122.820 0.146 0.000 1.903 10 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 10 A C 2.524 180.171 177.584 0.105 0.000 1.191 10 A CA 2.254 54.395 52.037 0.173 0.000 0.638 10 A CB -0.944 18.265 19.000 0.348 0.000 0.823 10 A HN 0.449 nan 8.150 nan 0.000 0.451 11 A N -0.531 122.330 122.820 0.069 0.000 1.940 11 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 11 A C 1.852 179.458 177.584 0.037 0.000 1.176 11 A CA 2.369 54.428 52.037 0.036 0.000 0.631 11 A CB -0.746 18.262 19.000 0.012 0.000 0.814 11 A HN 0.657 nan 8.150 nan 0.000 0.446 12 D N -1.448 118.976 120.400 0.039 0.000 2.137 12 D HA -0.079 4.561 4.640 -0.000 0.000 0.202 12 D C 1.801 178.122 176.300 0.035 0.000 0.970 12 D CA 1.135 55.154 54.000 0.032 0.000 0.837 12 D CB -0.025 40.792 40.800 0.029 0.000 0.981 12 D HN 0.102 nan 8.370 nan 0.000 0.475 13 V N 0.313 120.254 119.914 0.045 0.000 2.295 13 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 13 V C 2.077 178.197 176.094 0.044 0.000 1.049 13 V CA 1.481 63.807 62.300 0.043 0.000 1.024 13 V CB -0.344 31.509 31.823 0.050 0.000 0.648 13 V HN 0.320 nan 8.190 nan 0.000 0.447 14 L N -0.046 121.210 121.223 0.054 0.000 2.552 14 L HA 0.064 4.404 4.340 -0.000 0.000 0.227 14 L C 1.143 178.035 176.870 0.037 0.000 1.146 14 L CA 1.091 55.962 54.840 0.051 0.000 0.858 14 L CB -0.453 41.647 42.059 0.068 0.000 0.969 14 L HN 0.449 nan 8.230 nan 0.000 0.451 15 D N 0.844 121.263 120.400 0.032 0.000 2.705 15 D HA -0.158 4.482 4.640 -0.000 0.000 0.240 15 D C -0.828 175.484 176.300 0.020 0.000 1.137 15 D CA 0.301 54.315 54.000 0.023 0.000 0.677 15 D CB -0.658 40.153 40.800 0.020 0.000 1.049 15 D HN 0.022 nan 8.370 nan 0.000 0.427 16 V N -0.740 119.187 119.914 0.021 0.000 3.159 16 V HA 0.738 4.858 4.120 -0.000 0.000 0.308 16 V C 1.194 177.294 176.094 0.010 0.000 1.190 16 V CA -0.587 61.722 62.300 0.016 0.000 1.037 16 V CB 2.049 33.885 31.823 0.021 0.000 1.060 16 V HN 0.263 nan 8.190 nan 0.000 0.437 17 G N 0.519 109.322 108.800 0.004 0.000 2.340 17 G HA2 0.211 4.171 3.960 -0.000 0.000 0.245 17 G HA3 0.211 4.171 3.960 -0.000 0.000 0.245 17 G C 0.623 175.515 174.900 -0.012 0.000 1.294 17 G CA -0.147 44.952 45.100 -0.003 0.000 0.896 17 G HN 0.860 nan 8.290 nan 0.000 0.522 18 K N 1.832 122.220 120.400 -0.020 0.000 2.127 18 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 18 K C 1.917 178.479 176.600 -0.063 0.000 1.047 18 K CA 1.550 57.811 56.287 -0.044 0.000 0.927 18 K CB 0.009 32.483 32.500 -0.043 0.000 0.716 18 K HN 0.472 nan 8.250 nan 0.000 0.450 19 N N 0.711 119.387 118.700 -0.041 0.000 2.520 19 N HA -0.095 4.645 4.740 -0.000 0.000 0.185 19 N C 1.331 176.826 175.510 -0.025 0.000 1.068 19 N CA 0.776 53.804 53.050 -0.038 0.000 0.911 19 N CB 0.101 38.575 38.487 -0.022 0.000 0.961 19 N HN 0.277 nan 8.380 nan 0.000 0.446 20 R N 0.633 121.124 120.500 -0.016 0.000 2.254 20 R HA 0.078 4.418 4.340 -0.000 0.000 0.195 20 R C 0.608 176.922 176.300 0.023 0.000 0.957 20 R CA -0.066 56.038 56.100 0.006 0.000 1.024 20 R CB 0.338 30.643 30.300 0.009 0.000 0.952 20 R HN 0.024 nan 8.270 nan 0.000 0.484 21 V N -0.996 118.906 119.914 -0.021 0.000 2.655 21 V HA 0.133 4.253 4.120 -0.000 0.000 0.300 21 V C -0.603 175.477 176.094 -0.024 0.000 1.044 21 V CA -0.780 61.507 62.300 -0.023 0.000 1.095 21 V CB 0.566 32.304 31.823 -0.140 0.000 0.952 21 V HN 0.224 nan 8.190 nan 0.000 0.485 22 W N 6.124 127.373 121.300 -0.084 0.000 2.587 22 W HA 0.751 5.411 4.660 0.000 0.000 0.324 22 W C -1.552 175.093 176.519 0.210 0.000 1.040 22 W CA -1.249 56.084 57.345 -0.021 0.000 1.222 22 W CB 1.785 31.262 29.460 0.028 0.000 1.381 22 W HN 0.522 nan 8.180 nan 0.000 0.483 23 F N 5.863 125.451 119.950 -0.604 0.000 2.449 23 F HA 0.201 4.728 4.527 -0.000 0.000 0.342 23 F C 0.577 175.602 175.800 -1.290 0.000 1.127 23 F CA -1.872 55.736 58.000 -0.654 0.000 0.975 23 F CB 0.845 39.637 39.000 -0.347 0.000 1.146 23 F HN 0.330 nan 8.300 nan 0.000 0.444 24 N N 5.545 123.568 118.700 -1.129 0.000 2.365 24 N HA -0.020 4.720 4.740 -0.000 0.000 0.265 24 N C -1.811 173.430 175.510 -0.448 0.000 1.288 24 N CA -0.673 51.785 53.050 -0.986 0.000 0.869 24 N CB 1.227 39.557 38.487 -0.262 0.000 1.071 24 N HN 0.220 nan 8.380 nan 0.000 0.480 25 P HA -0.078 nan 4.420 nan 0.000 0.223 25 P C 0.088 177.337 177.300 -0.085 0.000 1.144 25 P CA 1.226 64.234 63.100 -0.152 0.000 0.783 25 P CB 0.266 31.920 31.700 -0.075 0.000 0.771 26 E N -0.937 119.225 120.200 -0.065 0.000 2.479 26 E HA 0.086 4.436 4.350 -0.000 0.000 0.193 26 E C 0.804 177.376 176.600 -0.047 0.000 1.049 26 E CA 0.139 56.520 56.400 -0.032 0.000 0.870 26 E CB 0.095 29.798 29.700 0.004 0.000 0.944 26 E HN 0.286 nan 8.360 nan 0.000 0.492 27 R N 0.564 121.013 120.500 -0.084 0.000 2.727 27 R HA 0.183 4.523 4.340 -0.000 0.000 0.410 27 R C 0.906 177.131 176.300 -0.125 0.000 1.101 27 R CA -0.044 56.001 56.100 -0.093 0.000 1.045 27 R CB 0.395 30.638 30.300 -0.094 0.000 1.380 27 R HN 0.121 nan 8.270 nan 0.000 0.587 28 Q N 0.282 120.019 119.800 -0.105 0.000 2.084 28 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 28 Q C 2.103 178.047 176.000 -0.094 0.000 0.978 28 Q CA 1.773 57.514 55.803 -0.102 0.000 0.844 28 Q CB -0.057 28.643 28.738 -0.063 0.000 0.898 28 Q HN 0.488 nan 8.270 nan 0.000 0.426 29 G N 1.566 110.324 108.800 -0.070 0.000 2.476 29 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 29 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 29 G C 1.014 175.871 174.900 -0.070 0.000 1.164 29 G CA 1.273 46.338 45.100 -0.058 0.000 0.768 29 G HN 0.269 nan 8.290 nan 0.000 0.560 30 D N 0.507 120.857 120.400 -0.083 0.000 2.123 30 D HA -0.032 4.608 4.640 -0.000 0.000 0.200 30 D C 2.615 178.840 176.300 -0.125 0.000 0.976 30 D CA 0.508 54.455 54.000 -0.089 0.000 0.831 30 D CB -0.066 40.684 40.800 -0.082 0.000 0.974 30 D HN 0.374 nan 8.370 nan 0.000 0.469 31 I N 1.520 121.980 120.570 -0.184 0.000 2.394 31 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 31 I C 2.589 178.589 176.117 -0.196 0.000 1.136 31 I CA 0.601 61.734 61.300 -0.278 0.000 1.425 31 I CB -0.246 37.455 38.000 -0.499 0.000 1.079 31 I HN -0.107 nan 8.210 nan 0.000 0.425 32 A N 0.763 123.503 122.820 -0.134 0.000 1.908 32 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 32 A C 1.920 179.464 177.584 -0.066 0.000 1.181 32 A CA 2.105 54.094 52.037 -0.080 0.000 0.627 32 A CB -0.555 18.411 19.000 -0.056 0.000 0.818 32 A HN 0.369 nan 8.150 nan 0.000 0.445 33 D N 0.182 120.541 120.400 -0.068 0.000 2.312 33 D HA 0.123 4.763 4.640 -0.000 0.000 0.211 33 D C 1.016 177.284 176.300 -0.053 0.000 0.964 33 D CA 0.936 54.905 54.000 -0.052 0.000 0.877 33 D CB -0.410 40.361 40.800 -0.047 0.000 0.924 33 D HN 0.429 nan 8.370 nan 0.000 0.515 34 A N 1.093 123.867 122.820 -0.075 0.000 2.522 34 A HA 0.090 4.410 4.320 -0.000 0.000 0.256 34 A C 1.034 178.591 177.584 -0.044 0.000 1.086 34 A CA 0.122 52.118 52.037 -0.068 0.000 0.763 34 A CB 0.089 19.026 19.000 -0.105 0.000 1.024 34 A HN 0.027 nan 8.150 nan 0.000 0.502 35 I N 1.672 122.225 120.570 -0.028 0.000 4.124 35 I HA 0.039 4.209 4.170 -0.000 0.000 0.311 35 I C 1.463 177.575 176.117 -0.008 0.000 1.259 35 I CA 1.452 62.743 61.300 -0.016 0.000 1.315 35 I CB -0.537 37.455 38.000 -0.013 0.000 1.223 35 I HN 0.731 nan 8.210 nan 0.000 0.441 36 T N -1.930 112.619 114.554 -0.009 0.000 2.952 36 T HA 0.417 4.767 4.350 -0.000 0.000 0.286 36 T C 1.113 175.814 174.700 0.001 0.000 1.024 36 T CA -0.501 61.598 62.100 -0.002 0.000 1.029 36 T CB 2.234 71.101 68.868 -0.003 0.000 1.094 36 T HN -0.020 nan 8.240 nan 0.000 0.515 37 R N 0.098 120.603 120.500 0.007 0.000 2.105 37 R HA -0.076 4.264 4.340 -0.000 0.000 0.239 37 R C 2.262 178.567 176.300 0.009 0.000 1.135 37 R CA 1.579 57.687 56.100 0.013 0.000 0.967 37 R CB -0.329 29.980 30.300 0.016 0.000 0.861 37 R HN 0.776 nan 8.270 nan 0.000 0.442 38 E N 0.871 121.073 120.200 0.004 0.000 2.110 38 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 38 E C 1.137 177.735 176.600 -0.003 0.000 0.988 38 E CA 1.462 57.863 56.400 0.002 0.000 0.804 38 E CB -0.086 29.615 29.700 0.001 0.000 0.745 38 E HN 0.189 nan 8.360 nan 0.000 0.458 39 D N -0.659 119.736 120.400 -0.009 0.000 2.178 39 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 39 D C 1.890 178.174 176.300 -0.027 0.000 0.980 39 D CA 0.935 54.922 54.000 -0.021 0.000 0.842 39 D CB -0.066 40.718 40.800 -0.028 0.000 0.948 39 D HN 0.129 nan 8.370 nan 0.000 0.472 40 V N 1.116 121.020 119.914 -0.017 0.000 2.283 40 V HA -0.191 3.929 4.120 -0.000 0.000 0.243 40 V C 2.438 178.535 176.094 0.005 0.000 1.039 40 V CA 1.407 63.699 62.300 -0.012 0.000 1.016 40 V CB -0.345 31.488 31.823 0.017 0.000 0.650 40 V HN 0.127 nan 8.190 nan 0.000 0.449 41 R N 0.022 120.531 120.500 0.014 0.000 2.117 41 R HA -0.254 4.086 4.340 -0.000 0.000 0.243 41 R C 2.316 178.625 176.300 0.015 0.000 1.143 41 R CA 1.924 58.036 56.100 0.021 0.000 0.968 41 R CB -0.407 29.903 30.300 0.018 0.000 0.863 41 R HN 0.648 nan 8.270 nan 0.000 0.444 42 E N 1.155 121.358 120.200 0.004 0.000 2.051 42 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 42 E C 1.920 178.519 176.600 -0.001 0.000 0.991 42 E CA 0.912 57.312 56.400 -0.000 0.000 0.799 42 E CB 0.020 29.715 29.700 -0.008 0.000 0.748 42 E HN 0.296 nan 8.360 nan 0.000 0.449 43 L N 0.253 121.467 121.223 -0.014 0.000 2.376 43 L HA -0.103 4.237 4.340 -0.000 0.000 0.219 43 L C 2.287 179.166 176.870 0.016 0.000 1.133 43 L CA 0.111 54.938 54.840 -0.022 0.000 0.816 43 L CB 0.037 42.050 42.059 -0.077 0.000 0.933 43 L HN 0.112 nan 8.230 nan 0.000 0.449 44 V N -0.397 119.536 119.914 0.031 0.000 2.323 44 V HA -0.236 3.884 4.120 -0.000 0.000 0.244 44 V C 1.932 178.059 176.094 0.054 0.000 1.041 44 V CA 1.696 64.033 62.300 0.062 0.000 1.025 44 V CB -0.334 31.527 31.823 0.062 0.000 0.656 44 V HN 0.428 nan 8.190 nan 0.000 0.451 45 D N 0.010 120.432 120.400 0.036 0.000 2.263 45 D HA -0.145 4.495 4.640 -0.000 0.000 0.208 45 D C 1.798 178.117 176.300 0.031 0.000 0.971 45 D CA 0.942 54.959 54.000 0.029 0.000 0.867 45 D CB -0.075 40.736 40.800 0.020 0.000 0.929 45 D HN 0.565 nan 8.370 nan 0.000 0.492 46 E N -0.353 119.867 120.200 0.033 0.000 2.465 46 E HA 0.206 4.556 4.350 -0.000 0.000 0.191 46 E C 1.188 177.825 176.600 0.062 0.000 1.053 46 E CA 0.056 56.477 56.400 0.036 0.000 0.869 46 E CB 0.334 30.048 29.700 0.023 0.000 0.977 46 E HN 0.197 nan 8.360 nan 0.000 0.483 47 G N 1.299 110.146 108.800 0.078 0.000 2.180 47 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.263 47 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.263 47 G C 1.060 176.090 174.900 0.217 0.000 0.989 47 G CA 0.536 45.708 45.100 0.121 0.000 0.692 47 G HN 0.455 nan 8.290 nan 0.000 0.526 48 A N -0.921 121.998 122.820 0.164 0.000 2.014 48 A HA 0.525 4.845 4.320 -0.000 0.000 0.218 48 A C 1.146 178.856 177.584 0.210 0.000 1.163 48 A CA 1.215 53.344 52.037 0.153 0.000 0.652 48 A CB 0.111 19.116 19.000 0.009 0.000 0.808 48 A HN 0.771 nan 8.150 nan 0.000 0.449 49 I N -0.021 120.689 120.570 0.232 0.000 2.436 49 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 49 I C -0.690 175.642 176.117 0.359 0.000 1.010 49 I CA -0.363 61.143 61.300 0.344 0.000 1.098 49 I CB 1.781 39.914 38.000 0.222 0.000 1.266 49 I HN 0.312 nan 8.210 nan 0.000 0.434 50 Q N 3.936 124.013 119.800 0.461 0.000 2.615 50 Q HA 0.812 5.152 4.340 -0.000 0.000 0.298 50 Q C -1.207 174.924 176.000 0.218 0.000 1.023 50 Q CA -1.077 54.884 55.803 0.264 0.000 0.768 50 Q CB 2.795 31.620 28.738 0.146 0.000 1.500 50 Q HN 0.716 nan 8.270 nan 0.000 0.441 51 A N 1.143 124.026 122.820 0.105 0.000 2.318 51 A HA 0.581 4.901 4.320 -0.000 0.000 0.324 51 A C -0.841 176.755 177.584 0.021 0.000 1.170 51 A CA -0.504 51.576 52.037 0.072 0.000 0.810 51 A CB 0.955 19.986 19.000 0.051 0.000 1.198 51 A HN 0.543 nan 8.150 nan 0.000 0.484 52 K N 1.108 121.520 120.400 0.020 0.000 2.180 52 K HA 0.245 4.565 4.320 -0.000 0.000 0.251 52 K C -0.550 176.040 176.600 -0.017 0.000 1.014 52 K CA -0.072 56.204 56.287 -0.019 0.000 0.913 52 K CB 0.416 32.916 32.500 -0.001 0.000 1.008 52 K HN 0.713 nan 8.250 nan 0.000 0.490 53 D N 2.044 122.427 120.400 -0.029 0.000 2.255 53 D HA 0.070 4.710 4.640 -0.000 0.000 0.249 53 D C -0.524 175.768 176.300 -0.013 0.000 1.078 53 D CA -0.207 53.781 54.000 -0.021 0.000 0.896 53 D CB 1.105 41.889 40.800 -0.027 0.000 1.194 53 D HN 0.377 nan 8.370 nan 0.000 0.429 54 K N 0.779 121.174 120.400 -0.009 0.000 2.234 54 K HA 0.288 4.608 4.320 -0.000 0.000 0.282 54 K C 0.248 176.843 176.600 -0.007 0.000 1.039 54 K CA -0.784 55.500 56.287 -0.006 0.000 0.928 54 K CB 1.430 33.928 32.500 -0.003 0.000 1.039 54 K HN 0.278 nan 8.250 nan 0.000 0.470 55 K N 0.841 121.237 120.400 -0.006 0.000 2.098 55 K HA 0.504 4.824 4.320 -0.000 0.000 0.244 55 K C -0.286 176.312 176.600 -0.004 0.000 1.014 55 K CA -0.861 55.422 56.287 -0.006 0.000 0.917 55 K CB 1.202 33.698 32.500 -0.006 0.000 1.072 55 K HN 0.719 nan 8.250 nan 0.000 0.477 56 G N 0.636 109.433 108.800 -0.004 0.000 2.612 56 G HA2 0.267 4.227 3.960 -0.000 0.000 0.298 56 G HA3 0.267 4.227 3.960 -0.000 0.000 0.298 56 G C -1.449 173.450 174.900 -0.003 0.000 1.336 56 G CA -1.022 44.077 45.100 -0.003 0.000 0.953 56 G HN 0.572 nan 8.290 nan 0.000 0.482 57 N N 0.487 119.186 118.700 -0.002 0.000 2.497 57 N HA 0.309 5.049 4.740 -0.000 0.000 0.271 57 N C 0.280 175.789 175.510 -0.001 0.000 1.142 57 N CA 0.024 53.073 53.050 -0.001 0.000 0.965 57 N CB 1.264 39.751 38.487 -0.000 0.000 1.077 57 N HN 0.303 nan 8.380 nan 0.000 0.462 58 S N 1.789 117.489 115.700 -0.001 0.000 2.510 58 S HA 0.119 4.589 4.470 -0.000 0.000 0.279 58 S C 1.188 175.788 174.600 0.000 0.000 1.284 58 S CA -0.253 57.946 58.200 -0.001 0.000 1.059 58 S CB 0.581 63.781 63.200 -0.001 0.000 0.901 58 S HN 0.396 nan 8.310 nan 0.000 0.491 59 R N 2.169 122.669 120.500 0.000 0.000 2.427 59 R HA 0.124 4.464 4.340 -0.000 0.000 0.262 59 R C 2.072 178.373 176.300 0.002 0.000 0.943 59 R CA -0.003 56.098 56.100 0.001 0.000 1.081 59 R CB -0.066 30.234 30.300 0.001 0.000 1.166 59 R HN 0.778 nan 8.270 nan 0.000 0.534 60 G N 1.771 110.572 108.800 0.001 0.000 2.480 60 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.216 60 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.216 60 G C 1.386 176.288 174.900 0.003 0.000 1.200 60 G CA 0.419 45.520 45.100 0.002 0.000 0.782 60 G HN 0.277 nan 8.290 nan 0.000 0.554 61 R N 0.686 121.188 120.500 0.003 0.000 2.152 61 R HA 0.105 4.445 4.340 -0.000 0.000 0.232 61 R C 2.853 179.157 176.300 0.006 0.000 1.117 61 R CA 0.916 57.019 56.100 0.005 0.000 0.981 61 R CB -0.321 29.981 30.300 0.004 0.000 0.870 61 R HN 0.366 nan 8.270 nan 0.000 0.451 62 A N 1.480 124.303 122.820 0.005 0.000 1.929 62 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 62 A C 2.085 179.672 177.584 0.006 0.000 1.176 62 A CA 0.875 52.915 52.037 0.005 0.000 0.628 62 A CB -0.198 18.805 19.000 0.004 0.000 0.816 62 A HN 0.182 nan 8.150 nan 0.000 0.444 63 R N -0.278 120.225 120.500 0.005 0.000 2.090 63 R HA -0.062 4.278 4.340 -0.000 0.000 0.228 63 R C 2.078 178.382 176.300 0.007 0.000 1.110 63 R CA 1.358 57.461 56.100 0.005 0.000 0.973 63 R CB -0.241 30.061 30.300 0.003 0.000 0.869 63 R HN 0.645 nan 8.270 nan 0.000 0.440 64 E N 0.349 120.554 120.200 0.009 0.000 2.051 64 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 64 E C 2.094 178.705 176.600 0.017 0.000 0.991 64 E CA 0.959 57.366 56.400 0.013 0.000 0.799 64 E CB -0.056 29.651 29.700 0.012 0.000 0.748 64 E HN 0.219 nan 8.360 nan 0.000 0.449 65 R N 1.077 121.586 120.500 0.016 0.000 2.073 65 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 65 R C 2.259 178.569 176.300 0.018 0.000 1.134 65 R CA 1.603 57.715 56.100 0.019 0.000 0.952 65 R CB -0.046 30.263 30.300 0.015 0.000 0.850 65 R HN 0.174 nan 8.270 nan 0.000 0.433 66 Q N 0.133 119.940 119.800 0.011 0.000 2.152 66 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 66 Q C 2.060 178.062 176.000 0.004 0.000 0.985 66 Q CA 1.994 57.801 55.803 0.006 0.000 0.863 66 Q CB 0.047 28.787 28.738 0.004 0.000 0.904 66 Q HN 0.343 nan 8.270 nan 0.000 0.422 67 K N 0.200 120.604 120.400 0.006 0.000 2.001 67 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 67 K C 2.064 178.666 176.600 0.002 0.000 1.048 67 K CA 0.851 57.139 56.287 0.003 0.000 0.932 67 K CB 0.047 32.552 32.500 0.008 0.000 0.715 67 K HN 0.020 nan 8.250 nan 0.000 0.437 68 K N 0.937 121.353 120.400 0.026 0.000 2.044 68 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 68 K C 2.096 178.706 176.600 0.018 0.000 1.049 68 K CA 1.451 57.771 56.287 0.055 0.000 0.927 68 K CB -0.291 32.264 32.500 0.091 0.000 0.713 68 K HN 0.187 nan 8.250 nan 0.000 0.443 69 R N 0.277 120.787 120.500 0.017 0.000 2.148 69 R HA -0.023 4.317 4.340 -0.000 0.000 0.227 69 R C 2.280 178.565 176.300 -0.026 0.000 1.103 69 R CA 0.950 57.052 56.100 0.003 0.000 0.983 69 R CB -0.233 30.074 30.300 0.011 0.000 0.874 69 R HN 0.192 nan 8.270 nan 0.000 0.451 70 A N 1.355 124.157 122.820 -0.031 0.000 1.970 70 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 70 A C 1.988 179.529 177.584 -0.072 0.000 1.170 70 A CA 1.124 53.138 52.037 -0.039 0.000 0.645 70 A CB -0.095 18.889 19.000 -0.027 0.000 0.816 70 A HN 0.077 nan 8.150 nan 0.000 0.447 71 K N -0.670 119.664 120.400 -0.110 0.000 2.525 71 K HA 0.165 4.485 4.320 -0.000 0.000 0.192 71 K C 0.968 177.374 176.600 -0.323 0.000 1.029 71 K CA 1.200 57.369 56.287 -0.197 0.000 1.029 71 K CB -0.383 31.989 32.500 -0.213 0.000 0.814 71 K HN 0.823 nan 8.250 nan 0.000 0.503 72 G N -0.213 108.454 108.800 -0.222 0.000 2.176 72 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.232 72 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.232 72 G C -0.309 174.539 174.900 -0.087 0.000 0.986 72 G CA 0.201 45.200 45.100 -0.169 0.000 0.643 72 G HN 0.433 nan 8.290 nan 0.000 0.522 73 H N 0.034 119.106 119.070 0.002 0.000 2.499 73 H HA 0.576 5.132 4.556 -0.000 0.000 0.352 73 H C 1.189 176.518 175.328 0.002 0.000 1.237 73 H CA 0.382 56.431 56.048 0.002 0.000 1.343 73 H CB 0.383 30.146 29.762 0.002 0.000 1.578 73 H HN 0.406 nan 8.280 nan 0.000 0.577 74 Q N -0.082 119.808 119.800 0.150 0.000 2.463 74 Q HA -0.193 4.147 4.340 -0.000 0.000 0.299 74 Q C -0.403 175.629 176.000 0.053 0.000 1.353 74 Q CA 0.658 56.504 55.803 0.072 0.000 0.828 74 Q CB -1.045 27.730 28.738 0.062 0.000 1.157 74 Q HN 0.575 nan 8.270 nan 0.000 0.436 75 K N -0.737 119.694 120.400 0.053 0.000 2.932 75 K HA 0.204 4.524 4.320 -0.000 0.000 0.194 75 K C 0.444 177.063 176.600 0.031 0.000 1.132 75 K CA 0.212 56.520 56.287 0.036 0.000 1.071 75 K CB 1.166 33.685 32.500 0.033 0.000 0.727 75 K HN 0.286 nan 8.250 nan 0.000 0.441 76 G N 0.132 108.949 108.800 0.029 0.000 2.599 76 G HA2 0.302 4.262 3.960 -0.000 0.000 0.264 76 G HA3 0.302 4.262 3.960 -0.000 0.000 0.264 76 G C 1.126 176.036 174.900 0.016 0.000 1.200 76 G CA 0.052 45.165 45.100 0.022 0.000 0.896 76 G HN 0.154 nan 8.290 nan 0.000 0.536 77 A N -0.130 122.698 122.820 0.013 0.000 1.997 77 A HA -0.041 4.279 4.320 -0.000 0.000 0.221 77 A C 2.418 180.006 177.584 0.008 0.000 1.172 77 A CA 2.380 54.423 52.037 0.010 0.000 0.645 77 A CB -0.726 18.279 19.000 0.008 0.000 0.813 77 A HN 1.172 nan 8.150 nan 0.000 0.454 78 G N -2.151 106.654 108.800 0.007 0.000 2.920 78 G HA2 0.190 4.150 3.960 -0.000 0.000 0.208 78 G HA3 0.190 4.150 3.960 -0.000 0.000 0.208 78 G C 1.171 176.075 174.900 0.007 0.000 1.159 78 G CA 0.930 46.034 45.100 0.006 0.000 0.784 78 G HN 0.470 nan 8.290 nan 0.000 0.535 79 S N -0.555 115.151 115.700 0.010 0.000 2.559 79 S HA 0.253 4.723 4.470 -0.000 0.000 0.226 79 S C 0.879 175.486 174.600 0.011 0.000 1.000 79 S CA -0.502 57.705 58.200 0.011 0.000 0.948 79 S CB 0.582 63.791 63.200 0.015 0.000 0.870 79 S HN 0.307 nan 8.310 nan 0.000 0.497 80 R N 0.960 121.466 120.500 0.010 0.000 2.349 80 R HA 0.433 4.773 4.340 -0.000 0.000 0.299 80 R C 0.449 176.753 176.300 0.007 0.000 1.027 80 R CA -0.267 55.838 56.100 0.009 0.000 0.958 80 R CB 0.794 31.099 30.300 0.009 0.000 1.047 80 R HN -0.119 nan 8.270 nan 0.000 0.468 81 K N 0.559 120.963 120.400 0.006 0.000 2.424 81 K HA 0.210 4.530 4.320 -0.000 0.000 0.198 81 K C 0.450 177.053 176.600 0.005 0.000 1.190 81 K CA 0.328 56.618 56.287 0.005 0.000 0.935 81 K CB 0.980 33.483 32.500 0.005 0.000 1.087 81 K HN 0.700 nan 8.250 nan 0.000 0.524 82 G N 0.640 109.443 108.800 0.005 0.000 2.437 82 G HA2 0.325 4.285 3.960 -0.000 0.000 0.319 82 G HA3 0.325 4.285 3.960 -0.000 0.000 0.319 82 G C -0.863 174.040 174.900 0.005 0.000 1.158 82 G CA -0.398 44.705 45.100 0.005 0.000 0.899 82 G HN 0.017 nan 8.290 nan 0.000 0.502 83 K N 0.096 120.499 120.400 0.004 0.000 2.344 83 K HA 0.341 4.661 4.320 -0.000 0.000 0.260 83 K C 1.594 178.197 176.600 0.005 0.000 0.988 83 K CA 0.712 57.001 56.287 0.004 0.000 0.909 83 K CB 0.616 33.117 32.500 0.002 0.000 0.968 83 K HN 0.413 nan 8.250 nan 0.000 0.505 84 A N 2.177 125.000 122.820 0.005 0.000 1.873 84 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 84 A C 2.043 179.632 177.584 0.008 0.000 1.193 84 A CA 2.236 54.278 52.037 0.007 0.000 0.629 84 A CB -1.481 17.523 19.000 0.007 0.000 0.826 84 A HN 0.865 nan 8.150 nan 0.000 0.447 85 G N -1.295 107.509 108.800 0.007 0.000 2.535 85 G HA2 0.107 4.067 3.960 -0.000 0.000 0.218 85 G HA3 0.107 4.067 3.960 -0.000 0.000 0.218 85 G C 1.426 176.331 174.900 0.009 0.000 1.122 85 G CA 1.321 46.426 45.100 0.008 0.000 0.769 85 G HN 0.809 nan 8.290 nan 0.000 0.549 86 A N 0.736 123.560 122.820 0.007 0.000 1.911 86 A HA 0.214 4.534 4.320 -0.000 0.000 0.212 86 A C 2.393 179.982 177.584 0.009 0.000 1.189 86 A CA 0.932 52.974 52.037 0.007 0.000 0.639 86 A CB -0.176 18.828 19.000 0.006 0.000 0.839 86 A HN 0.294 nan 8.150 nan 0.000 0.449 87 R N -0.929 119.576 120.500 0.009 0.000 2.092 87 R HA -0.022 4.318 4.340 -0.000 0.000 0.231 87 R C 0.891 177.198 176.300 0.012 0.000 1.119 87 R CA 1.292 57.398 56.100 0.010 0.000 0.970 87 R CB 0.001 30.306 30.300 0.010 0.000 0.864 87 R HN 0.614 nan 8.270 nan 0.000 0.440 88 Q N 0.834 120.642 119.800 0.014 0.000 2.275 88 Q HA 0.113 4.453 4.340 -0.000 0.000 0.266 88 Q C -1.445 174.568 176.000 0.021 0.000 1.002 88 Q CA -0.490 55.324 55.803 0.018 0.000 0.761 88 Q CB 1.304 30.053 28.738 0.019 0.000 1.255 88 Q HN 0.017 nan 8.270 nan 0.000 0.446 89 N N 2.407 121.121 118.700 0.024 0.000 2.406 89 N HA -0.053 4.687 4.740 -0.000 0.000 0.265 89 N C 0.888 176.423 175.510 0.042 0.000 1.203 89 N CA 0.695 53.762 53.050 0.028 0.000 0.945 89 N CB 1.039 39.542 38.487 0.028 0.000 1.165 89 N HN 0.805 nan 8.380 nan 0.000 0.485 90 S N 3.999 119.722 115.700 0.038 0.000 2.402 90 S HA -0.184 4.286 4.470 -0.000 0.000 0.233 90 S C 1.665 176.318 174.600 0.088 0.000 1.030 90 S CA 0.892 59.124 58.200 0.053 0.000 1.003 90 S CB -0.088 63.128 63.200 0.026 0.000 0.813 90 S HN 0.599 nan 8.310 nan 0.000 0.477 91 K N 1.057 121.501 120.400 0.073 0.000 2.062 91 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 91 K C 2.281 178.982 176.600 0.168 0.000 1.051 91 K CA 1.468 57.823 56.287 0.113 0.000 0.941 91 K CB -0.373 32.167 32.500 0.066 0.000 0.719 91 K HN 0.612 nan 8.250 nan 0.000 0.440 92 E N 0.539 120.800 120.200 0.103 0.000 2.118 92 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 92 E C 1.535 178.180 176.600 0.076 0.000 0.992 92 E CA 1.661 58.109 56.400 0.079 0.000 0.804 92 E CB -0.023 29.706 29.700 0.049 0.000 0.741 92 E HN 0.273 nan 8.360 nan 0.000 0.458 93 D N -0.377 120.078 120.400 0.091 0.000 2.144 93 D HA -0.172 4.468 4.640 -0.000 0.000 0.200 93 D C 1.555 177.919 176.300 0.106 0.000 0.978 93 D CA 0.972 55.019 54.000 0.079 0.000 0.833 93 D CB -0.219 40.629 40.800 0.081 0.000 0.961 93 D HN 0.385 nan 8.370 nan 0.000 0.470 94 W N 1.534 122.828 121.300 -0.011 0.000 2.436 94 W HA -0.071 4.589 4.660 -0.000 0.000 0.284 94 W C 1.313 177.823 176.519 -0.014 0.000 1.225 94 W CA 0.942 58.278 57.345 -0.016 0.000 1.271 94 W CB -0.089 29.357 29.460 -0.022 0.000 1.114 94 W HN 0.029 nan 8.180 nan 0.000 0.559 95 E N 0.502 120.652 120.200 -0.084 0.000 2.072 95 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 95 E C 2.386 178.850 176.600 -0.227 0.000 0.985 95 E CA 1.658 57.935 56.400 -0.204 0.000 0.801 95 E CB -0.507 29.193 29.700 -0.001 0.000 0.750 95 E HN 0.075 nan 8.360 nan 0.000 0.452 96 S N 0.683 116.308 115.700 -0.125 0.000 2.353 96 S HA -0.190 4.280 4.470 -0.000 0.000 0.222 96 S C 1.987 176.493 174.600 -0.157 0.000 1.035 96 S CA 1.207 59.345 58.200 -0.103 0.000 1.025 96 S CB -0.027 63.145 63.200 -0.047 0.000 0.902 96 S HN 0.144 nan 8.310 nan 0.000 0.440 97 R N 0.243 120.630 120.500 -0.188 0.000 2.080 97 R HA -0.016 4.324 4.340 -0.000 0.000 0.236 97 R C 2.286 178.387 176.300 -0.333 0.000 1.137 97 R CA 1.571 57.546 56.100 -0.209 0.000 0.943 97 R CB -0.628 29.583 30.300 -0.147 0.000 0.846 97 R HN 0.387 nan 8.270 nan 0.000 0.431 98 I N 1.267 121.449 120.570 -0.647 0.000 2.454 98 I HA -0.223 3.947 4.170 -0.000 0.000 0.254 98 I C 2.021 177.905 176.117 -0.388 0.000 1.156 98 I CA 1.377 62.251 61.300 -0.711 0.000 1.433 98 I CB -0.390 36.822 38.000 -1.313 0.000 1.082 98 I HN 0.184 nan 8.210 nan 0.000 0.432 99 R N -0.054 120.269 120.500 -0.295 0.000 2.075 99 R HA -0.014 4.326 4.340 -0.000 0.000 0.226 99 R C 2.326 178.565 176.300 -0.102 0.000 1.114 99 R CA 1.190 57.197 56.100 -0.155 0.000 0.972 99 R CB -0.236 29.994 30.300 -0.116 0.000 0.869 99 R HN 0.326 nan 8.270 nan 0.000 0.437 100 A N 1.287 124.039 122.820 -0.113 0.000 1.865 100 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 100 A C 2.032 179.581 177.584 -0.059 0.000 1.191 100 A CA 1.423 53.416 52.037 -0.072 0.000 0.623 100 A CB -0.517 18.440 19.000 -0.072 0.000 0.826 100 A HN 0.323 nan 8.150 nan 0.000 0.444 101 Q N -1.054 118.695 119.800 -0.086 0.000 2.170 101 Q HA -0.134 4.206 4.340 -0.000 0.000 0.203 101 Q C 2.343 178.331 176.000 -0.020 0.000 0.976 101 Q CA 1.420 57.186 55.803 -0.061 0.000 0.858 101 Q CB -0.117 28.582 28.738 -0.065 0.000 0.907 101 Q HN 0.615 nan 8.270 nan 0.000 0.433 102 R N -0.599 119.887 120.500 -0.024 0.000 2.093 102 R HA -0.026 4.314 4.340 -0.000 0.000 0.224 102 R C 2.261 178.642 176.300 0.136 0.000 1.101 102 R CA 1.423 57.576 56.100 0.087 0.000 0.979 102 R CB -0.045 30.304 30.300 0.082 0.000 0.877 102 R HN 0.171 nan 8.270 nan 0.000 0.441 103 T N 1.141 115.732 114.554 0.062 0.000 2.708 103 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 103 T C 1.625 176.361 174.700 0.059 0.000 1.037 103 T CA 1.394 63.528 62.100 0.056 0.000 1.146 103 T CB -0.105 68.774 68.868 0.018 0.000 0.865 103 T HN 0.052 nan 8.240 nan 0.000 0.435 104 K N 1.618 122.041 120.400 0.038 0.000 2.000 104 K HA -0.049 4.271 4.320 -0.000 0.000 0.218 104 K C 2.054 178.697 176.600 0.072 0.000 1.053 104 K CA 1.575 57.880 56.287 0.030 0.000 0.946 104 K CB -1.037 31.462 32.500 -0.002 0.000 0.723 104 K HN 0.315 nan 8.250 nan 0.000 0.446 105 L N 0.209 121.508 121.223 0.127 0.000 2.187 105 L HA -0.169 4.171 4.340 -0.000 0.000 0.213 105 L C 2.753 179.805 176.870 0.304 0.000 1.100 105 L CA 1.584 56.576 54.840 0.253 0.000 0.765 105 L CB -0.450 41.804 42.059 0.325 0.000 0.904 105 L HN 0.298 nan 8.230 nan 0.000 0.437 106 R N 0.466 121.101 120.500 0.225 0.000 2.090 106 R HA -0.141 4.199 4.340 -0.000 0.000 0.228 106 R C 2.062 178.351 176.300 -0.019 0.000 1.110 106 R CA 1.254 57.395 56.100 0.068 0.000 0.973 106 R CB 0.048 30.399 30.300 0.085 0.000 0.869 106 R HN 0.446 nan 8.270 nan 0.000 0.440 107 E N 0.595 120.804 120.200 0.015 0.000 2.028 107 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 107 E C 2.106 178.699 176.600 -0.013 0.000 0.984 107 E CA 1.146 57.542 56.400 -0.006 0.000 0.800 107 E CB -0.130 29.572 29.700 0.003 0.000 0.758 107 E HN 0.326 nan 8.360 nan 0.000 0.448 108 L N 0.847 122.077 121.223 0.011 0.000 2.187 108 L HA -0.197 4.143 4.340 -0.000 0.000 0.213 108 L C 2.756 179.619 176.870 -0.011 0.000 1.100 108 L CA 1.083 55.929 54.840 0.011 0.000 0.765 108 L CB -0.439 41.645 42.059 0.041 0.000 0.904 108 L HN 0.117 nan 8.230 nan 0.000 0.437 109 R N 0.227 120.695 120.500 -0.052 0.000 2.062 109 R HA -0.130 4.210 4.340 -0.000 0.000 0.229 109 R C 1.878 178.106 176.300 -0.119 0.000 1.128 109 R CA 1.594 57.614 56.100 -0.133 0.000 0.960 109 R CB -0.014 30.052 30.300 -0.389 0.000 0.855 109 R HN 0.339 nan 8.270 nan 0.000 0.432 110 D N 0.357 120.688 120.400 -0.115 0.000 2.144 110 D HA -0.201 4.439 4.640 -0.000 0.000 0.200 110 D C 1.609 177.876 176.300 -0.055 0.000 0.978 110 D CA 1.069 55.018 54.000 -0.086 0.000 0.833 110 D CB -0.241 40.514 40.800 -0.075 0.000 0.961 110 D HN 0.459 nan 8.370 nan 0.000 0.470 111 E N 0.327 120.502 120.200 -0.043 0.000 2.209 111 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 111 E C 1.252 177.836 176.600 -0.026 0.000 0.993 111 E CA 1.291 57.674 56.400 -0.028 0.000 0.819 111 E CB -0.007 29.681 29.700 -0.020 0.000 0.745 111 E HN 0.327 nan 8.360 nan 0.000 0.477 112 G N -0.851 107.930 108.800 -0.031 0.000 2.195 112 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.224 112 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.224 112 G C 1.032 175.925 174.900 -0.013 0.000 0.990 112 G CA 0.572 45.657 45.100 -0.024 0.000 0.639 112 G HN 0.334 nan 8.290 nan 0.000 0.514 113 T N 0.630 115.179 114.554 -0.008 0.000 2.849 113 T HA 0.165 4.515 4.350 -0.000 0.000 0.270 113 T C 0.998 175.705 174.700 0.013 0.000 1.066 113 T CA 1.274 63.375 62.100 0.001 0.000 1.130 113 T CB -0.012 68.857 68.868 0.003 0.000 0.864 113 T HN 0.418 nan 8.240 nan 0.000 0.481 114 L N 1.260 122.494 121.223 0.019 0.000 2.386 114 L HA 0.440 4.780 4.340 -0.000 0.000 0.271 114 L C 0.149 177.041 176.870 0.036 0.000 0.993 114 L CA -0.996 53.872 54.840 0.046 0.000 0.819 114 L CB 2.050 44.168 42.059 0.098 0.000 1.294 114 L HN 0.024 nan 8.230 nan 0.000 0.414 115 S N -0.358 115.371 115.700 0.049 0.000 2.565 115 S HA 0.094 4.564 4.470 -0.000 0.000 0.274 115 S C 1.141 175.785 174.600 0.073 0.000 1.309 115 S CA -0.190 58.034 58.200 0.039 0.000 1.043 115 S CB 1.494 64.716 63.200 0.036 0.000 0.939 115 S HN 0.743 nan 8.310 nan 0.000 0.504 116 S N 1.752 117.477 115.700 0.042 0.000 2.512 116 S HA -0.180 4.290 4.470 -0.000 0.000 0.253 116 S C 1.578 176.267 174.600 0.148 0.000 0.984 116 S CA 1.103 59.349 58.200 0.077 0.000 0.962 116 S CB -1.059 62.150 63.200 0.015 0.000 0.747 116 S HN 1.073 nan 8.310 nan 0.000 0.525 117 S N 0.928 116.695 115.700 0.112 0.000 2.475 117 S HA 0.076 4.546 4.470 -0.000 0.000 0.224 117 S C 1.874 176.543 174.600 0.115 0.000 1.042 117 S CA -0.056 58.205 58.200 0.101 0.000 0.935 117 S CB -0.437 62.803 63.200 0.067 0.000 0.801 117 S HN 0.599 nan 8.310 nan 0.000 0.509 118 Q N 0.074 119.947 119.800 0.123 0.000 2.083 118 Q HA -0.049 4.291 4.340 -0.000 0.000 0.198 118 Q C 1.947 178.045 176.000 0.164 0.000 0.969 118 Q CA 1.551 57.428 55.803 0.123 0.000 0.838 118 Q CB -0.510 28.289 28.738 0.102 0.000 0.900 118 Q HN 0.749 nan 8.270 nan 0.000 0.436 119 Y N 1.921 122.257 120.300 0.061 0.000 2.097 119 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 119 Y C 2.477 178.448 175.900 0.117 0.000 1.152 119 Y CA 1.912 60.057 58.100 0.075 0.000 1.136 119 Y CB -0.135 38.342 38.460 0.030 0.000 0.975 119 Y HN -0.104 nan 8.280 nan 0.000 0.498 120 R N 1.226 121.743 120.500 0.028 0.000 2.094 120 R HA -0.225 4.115 4.340 -0.000 0.000 0.239 120 R C 2.236 178.539 176.300 0.005 0.000 1.137 120 R CA 2.248 58.316 56.100 -0.054 0.000 0.943 120 R CB -1.264 29.077 30.300 0.069 0.000 0.850 120 R HN 0.632 nan 8.270 nan 0.000 0.433 121 D N -0.372 120.065 120.400 0.061 0.000 2.104 121 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 121 D C 1.883 178.255 176.300 0.119 0.000 0.994 121 D CA 1.584 55.640 54.000 0.092 0.000 0.830 121 D CB 0.056 40.923 40.800 0.112 0.000 0.959 121 D HN 0.311 nan 8.370 nan 0.000 0.452 122 L N -0.313 120.988 121.223 0.128 0.000 2.093 122 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 122 L C 2.592 179.556 176.870 0.156 0.000 1.085 122 L CA 0.753 55.709 54.840 0.194 0.000 0.755 122 L CB -0.593 41.549 42.059 0.139 0.000 0.904 122 L HN 0.119 nan 8.230 nan 0.000 0.435 123 Y N 1.319 121.519 120.300 -0.167 0.000 2.097 123 Y HA -0.323 4.227 4.550 -0.000 0.000 0.282 123 Y C 2.292 178.144 175.900 -0.079 0.000 1.152 123 Y CA 1.981 59.943 58.100 -0.230 0.000 1.136 123 Y CB -0.168 37.954 38.460 -0.564 0.000 0.975 123 Y HN 0.202 nan 8.280 nan 0.000 0.498 124 D N -0.032 120.426 120.400 0.096 0.000 2.182 124 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 124 D C 1.942 178.219 176.300 -0.039 0.000 0.986 124 D CA 1.412 55.432 54.000 0.035 0.000 0.847 124 D CB -0.176 40.666 40.800 0.070 0.000 0.942 124 D HN 0.424 nan 8.370 nan 0.000 0.467 125 K N 0.217 120.602 120.400 -0.025 0.000 2.167 125 K HA 0.076 4.396 4.320 -0.000 0.000 0.203 125 K C 2.059 178.487 176.600 -0.287 0.000 1.052 125 K CA 0.784 56.978 56.287 -0.155 0.000 0.956 125 K CB 0.098 32.510 32.500 -0.146 0.000 0.735 125 K HN 0.016 nan 8.250 nan 0.000 0.451 126 A N 1.168 123.944 122.820 -0.073 0.000 1.855 126 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 126 A C 2.388 179.937 177.584 -0.057 0.000 1.191 126 A CA 1.802 53.829 52.037 -0.016 0.000 0.613 126 A CB -1.194 17.866 19.000 0.099 0.000 0.829 126 A HN 0.395 nan 8.150 nan 0.000 0.442 127 G N -0.819 107.906 108.800 -0.126 0.000 2.479 127 G HA2 0.074 4.034 3.960 -0.000 0.000 0.220 127 G HA3 0.074 4.034 3.960 -0.000 0.000 0.220 127 G C 1.202 176.148 174.900 0.076 0.000 1.115 127 G CA 1.115 46.208 45.100 -0.011 0.000 0.757 127 G HN 0.791 nan 8.290 nan 0.000 0.560 128 G N -0.573 108.206 108.800 -0.035 0.000 3.141 128 G HA2 0.396 4.356 3.960 -0.000 0.000 0.218 128 G HA3 0.396 4.356 3.960 -0.000 0.000 0.218 128 G C 1.089 175.933 174.900 -0.094 0.000 1.170 128 G CA 0.394 45.449 45.100 -0.075 0.000 0.769 128 G HN 1.256 nan 8.290 nan 0.000 0.546 129 G N 0.517 109.313 108.800 -0.006 0.000 2.272 129 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.280 129 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.280 129 G C 0.759 175.543 174.900 -0.194 0.000 1.067 129 G CA 0.374 45.486 45.100 0.020 0.000 0.902 129 G HN 0.389 nan 8.290 nan 0.000 0.500 130 E N -1.133 118.764 120.200 -0.505 0.000 2.385 130 E HA 0.150 4.500 4.350 -0.000 0.000 0.194 130 E C 0.584 176.692 176.600 -0.819 0.000 1.013 130 E CA 0.569 56.497 56.400 -0.788 0.000 0.866 130 E CB 0.175 29.139 29.700 -1.226 0.000 0.832 130 E HN 0.661 nan 8.360 nan 0.000 0.500 131 F N 0.662 120.562 119.950 -0.084 0.000 2.467 131 F HA 0.280 4.807 4.527 -0.000 0.000 0.336 131 F C 1.125 176.909 175.800 -0.026 0.000 1.123 131 F CA -1.044 56.910 58.000 -0.077 0.000 0.964 131 F CB 1.478 40.418 39.000 -0.100 0.000 1.136 131 F HN -0.304 nan 8.300 nan 0.000 0.447 132 D N 0.771 121.261 120.400 0.150 0.000 2.269 132 D HA -0.030 4.610 4.640 -0.000 0.000 0.208 132 D C 0.716 177.065 176.300 0.082 0.000 0.963 132 D CA 1.040 55.097 54.000 0.096 0.000 0.864 132 D CB 0.278 41.120 40.800 0.070 0.000 0.936 132 D HN 0.511 nan 8.370 nan 0.000 0.505 133 S N -2.148 113.606 115.700 0.089 0.000 2.703 133 S HA 0.252 4.722 4.470 -0.000 0.000 0.273 133 S C 0.719 175.329 174.600 0.016 0.000 1.178 133 S CA -0.694 57.529 58.200 0.039 0.000 0.838 133 S CB 1.269 64.484 63.200 0.024 0.000 1.178 133 S HN -0.206 nan 8.310 nan 0.000 0.494 134 V N 1.540 121.445 119.914 -0.015 0.000 2.261 134 V HA -0.067 4.053 4.120 -0.000 0.000 0.246 134 V C 3.138 179.206 176.094 -0.043 0.000 1.047 134 V CA 2.628 64.903 62.300 -0.043 0.000 1.015 134 V CB -1.693 30.108 31.823 -0.036 0.000 0.642 134 V HN 1.043 nan 8.190 nan 0.000 0.446 135 A N -0.006 122.803 122.820 -0.018 0.000 1.903 135 A HA -0.383 3.937 4.320 -0.000 0.000 0.219 135 A C 2.023 179.606 177.584 -0.002 0.000 1.191 135 A CA 2.662 54.694 52.037 -0.008 0.000 0.638 135 A CB -0.911 18.091 19.000 0.004 0.000 0.823 135 A HN 0.605 nan 8.150 nan 0.000 0.451 136 D N -1.199 119.211 120.400 0.017 0.000 2.144 136 D HA -0.114 4.526 4.640 -0.000 0.000 0.199 136 D C 1.765 178.070 176.300 0.008 0.000 0.984 136 D CA 1.184 55.216 54.000 0.053 0.000 0.834 136 D CB -0.109 40.751 40.800 0.101 0.000 0.955 136 D HN 0.312 nan 8.370 nan 0.000 0.465 137 L N 0.878 122.022 121.223 -0.131 0.000 2.005 137 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 137 L C 1.895 178.640 176.870 -0.209 0.000 1.072 137 L CA 1.767 56.335 54.840 -0.453 0.000 0.744 137 L CB -0.680 41.061 42.059 -0.530 0.000 0.895 137 L HN 0.022 nan 8.230 nan 0.000 0.433 138 E N -0.493 119.639 120.200 -0.113 0.000 2.086 138 E HA -0.295 4.055 4.350 -0.000 0.000 0.200 138 E C 2.299 178.889 176.600 -0.017 0.000 1.012 138 E CA 1.718 58.085 56.400 -0.055 0.000 0.812 138 E CB -0.209 29.469 29.700 -0.036 0.000 0.743 138 E HN 0.467 nan 8.360 nan 0.000 0.453 139 R N -0.230 120.275 120.500 0.008 0.000 2.096 139 R HA -0.206 4.134 4.340 -0.000 0.000 0.240 139 R C 2.399 178.739 176.300 0.066 0.000 1.139 139 R CA 1.718 57.840 56.100 0.036 0.000 0.952 139 R CB -0.512 29.822 30.300 0.056 0.000 0.854 139 R HN 0.314 nan 8.270 nan 0.000 0.436 140 Y N 1.353 121.628 120.300 -0.041 0.000 2.224 140 Y HA -0.156 4.394 4.550 -0.000 0.000 0.289 140 Y C 2.017 177.900 175.900 -0.029 0.000 1.146 140 Y CA 1.284 59.379 58.100 -0.008 0.000 1.182 140 Y CB -0.184 38.291 38.460 0.025 0.000 0.983 140 Y HN -0.033 nan 8.280 nan 0.000 0.524 141 I N 0.321 120.890 120.570 -0.003 0.000 2.208 141 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 141 I C 0.749 176.796 176.117 -0.117 0.000 1.097 141 I CA 1.651 62.908 61.300 -0.072 0.000 1.363 141 I CB -0.469 37.516 38.000 -0.026 0.000 1.051 141 I HN 0.200 nan 8.210 nan 0.000 0.413 142 D N 2.208 122.560 120.400 -0.080 0.000 2.644 142 D HA 0.320 4.960 4.640 -0.000 0.000 0.252 142 D C 0.704 176.946 176.300 -0.096 0.000 1.254 142 D CA 0.728 54.686 54.000 -0.069 0.000 0.884 142 D CB -0.545 40.232 40.800 -0.038 0.000 1.034 142 D HN 0.378 nan 8.370 nan 0.000 0.473 143 A N 0.000 122.717 122.820 -0.171 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.922 52.037 -0.191 0.000 0.836 143 A CB 0.000 18.934 19.000 -0.110 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486