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 3cc2_1_P DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA YGHQKGAGSR 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 0.002 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 1 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 2 D N 1.619 122.024 120.400 0.007 0.000 2.542 2 D HA 0.425 5.065 4.640 -0.000 0.000 0.252 2 D C 0.263 176.584 176.300 0.034 0.000 1.222 2 D CA -0.767 53.244 54.000 0.018 0.000 0.895 2 D CB 1.182 41.989 40.800 0.013 0.000 1.207 2 D HN 0.614 nan 8.370 nan 0.000 0.558 3 L N 2.661 123.924 121.223 0.067 0.000 2.769 3 L HA 0.095 4.435 4.340 -0.000 0.000 0.240 3 L C 2.045 179.014 176.870 0.166 0.000 1.163 3 L CA -0.100 54.821 54.840 0.134 0.000 0.962 3 L CB 0.083 42.282 42.059 0.233 0.000 1.258 3 L HN 0.284 nan 8.230 nan 0.000 0.513 4 S N 0.426 116.175 115.700 0.082 0.000 2.399 4 S HA -0.179 4.291 4.470 -0.000 0.000 0.231 4 S C 2.154 176.790 174.600 0.061 0.000 1.022 4 S CA 0.958 59.189 58.200 0.051 0.000 0.983 4 S CB -0.149 63.064 63.200 0.021 0.000 0.803 4 S HN 0.400 nan 8.310 nan 0.000 0.480 5 A N 1.610 124.468 122.820 0.063 0.000 1.898 5 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 5 A C 2.306 179.943 177.584 0.088 0.000 1.181 5 A CA 1.515 53.585 52.037 0.056 0.000 0.620 5 A CB -0.849 18.174 19.000 0.038 0.000 0.819 5 A HN 0.501 nan 8.150 nan 0.000 0.442 6 Q N 0.092 119.970 119.800 0.130 0.000 2.124 6 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 6 Q C 2.035 178.244 176.000 0.349 0.000 0.977 6 Q CA 1.551 57.471 55.803 0.193 0.000 0.850 6 Q CB -0.152 28.665 28.738 0.131 0.000 0.901 6 Q HN 0.414 nan 8.270 nan 0.000 0.429 7 K N 0.295 120.878 120.400 0.305 0.000 2.063 7 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 7 K C 1.999 178.626 176.600 0.045 0.000 1.048 7 K CA 1.291 57.606 56.287 0.047 0.000 0.928 7 K CB -0.249 32.171 32.500 -0.133 0.000 0.713 7 K HN 0.213 nan 8.250 nan 0.000 0.442 8 R N 0.833 121.365 120.500 0.055 0.000 2.075 8 R HA -0.029 4.311 4.340 -0.000 0.000 0.232 8 R C 2.415 178.747 176.300 0.053 0.000 1.126 8 R CA 0.868 56.991 56.100 0.037 0.000 0.963 8 R CB -0.148 30.170 30.300 0.029 0.000 0.858 8 R HN 0.082 nan 8.270 nan 0.000 0.435 9 L N 0.266 121.534 121.223 0.075 0.000 2.056 9 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 9 L C 2.761 179.682 176.870 0.086 0.000 1.078 9 L CA 1.204 56.085 54.840 0.069 0.000 0.749 9 L CB -0.580 41.517 42.059 0.062 0.000 0.901 9 L HN 0.288 nan 8.230 nan 0.000 0.433 10 A N 0.235 123.139 122.820 0.140 0.000 1.940 10 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 10 A C 2.544 180.191 177.584 0.106 0.000 1.176 10 A CA 1.797 53.934 52.037 0.167 0.000 0.631 10 A CB -0.695 18.512 19.000 0.345 0.000 0.814 10 A HN 0.405 nan 8.150 nan 0.000 0.446 11 A N -0.180 122.681 122.820 0.069 0.000 1.902 11 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 11 A C 1.853 179.459 177.584 0.037 0.000 1.181 11 A CA 2.202 54.261 52.037 0.037 0.000 0.623 11 A CB -0.672 18.336 19.000 0.013 0.000 0.818 11 A HN 0.583 nan 8.150 nan 0.000 0.443 12 D N -1.183 119.240 120.400 0.038 0.000 2.149 12 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 12 D C 1.774 178.095 176.300 0.034 0.000 0.972 12 D CA 1.226 55.245 54.000 0.031 0.000 0.835 12 D CB -0.043 40.773 40.800 0.028 0.000 0.966 12 D HN 0.107 nan 8.370 nan 0.000 0.476 13 V N 0.066 120.006 119.914 0.043 0.000 2.358 13 V HA -0.108 4.012 4.120 -0.000 0.000 0.246 13 V C 2.097 178.217 176.094 0.042 0.000 1.047 13 V CA 1.371 63.696 62.300 0.042 0.000 1.035 13 V CB -0.277 31.574 31.823 0.047 0.000 0.658 13 V HN 0.304 nan 8.190 nan 0.000 0.452 14 L N -0.191 121.063 121.223 0.052 0.000 2.478 14 L HA 0.106 4.446 4.340 -0.000 0.000 0.223 14 L C 1.057 177.948 176.870 0.036 0.000 1.140 14 L CA 1.013 55.883 54.840 0.050 0.000 0.842 14 L CB -0.355 41.744 42.059 0.066 0.000 0.953 14 L HN 0.433 nan 8.230 nan 0.000 0.452 15 D N 1.109 121.528 120.400 0.032 0.000 2.812 15 D HA -0.165 4.475 4.640 -0.000 0.000 0.237 15 D C -0.955 175.358 176.300 0.021 0.000 1.162 15 D CA 0.260 54.274 54.000 0.023 0.000 0.740 15 D CB -0.451 40.361 40.800 0.019 0.000 1.000 15 D HN 0.005 nan 8.370 nan 0.000 0.416 16 V N -0.074 119.853 119.914 0.021 0.000 3.147 16 V HA 0.668 4.788 4.120 -0.000 0.000 0.306 16 V C 1.094 177.194 176.094 0.010 0.000 1.209 16 V CA -0.493 61.817 62.300 0.017 0.000 1.023 16 V CB 2.077 33.914 31.823 0.023 0.000 1.059 16 V HN 0.344 nan 8.190 nan 0.000 0.435 17 G N 0.894 109.697 108.800 0.005 0.000 2.432 17 G HA2 0.196 4.156 3.960 -0.000 0.000 0.239 17 G HA3 0.196 4.156 3.960 -0.000 0.000 0.239 17 G C 0.630 175.524 174.900 -0.011 0.000 1.291 17 G CA -0.115 44.984 45.100 -0.002 0.000 0.863 17 G HN 0.871 nan 8.290 nan 0.000 0.560 18 K N 1.501 121.890 120.400 -0.019 0.000 2.113 18 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 18 K C 1.917 178.480 176.600 -0.061 0.000 1.047 18 K CA 1.363 57.624 56.287 -0.043 0.000 0.928 18 K CB -0.006 32.468 32.500 -0.042 0.000 0.716 18 K HN 0.475 nan 8.250 nan 0.000 0.446 19 N N 0.882 119.559 118.700 -0.039 0.000 2.520 19 N HA -0.096 4.644 4.740 -0.000 0.000 0.185 19 N C 1.286 176.783 175.510 -0.022 0.000 1.068 19 N CA 0.732 53.760 53.050 -0.036 0.000 0.911 19 N CB 0.100 38.574 38.487 -0.021 0.000 0.961 19 N HN 0.257 nan 8.380 nan 0.000 0.446 20 R N 0.657 121.149 120.500 -0.014 0.000 2.312 20 R HA 0.088 4.428 4.340 -0.000 0.000 0.205 20 R C 0.632 176.950 176.300 0.029 0.000 0.904 20 R CA -0.099 56.007 56.100 0.010 0.000 1.052 20 R CB 0.478 30.784 30.300 0.011 0.000 1.014 20 R HN -0.003 nan 8.270 nan 0.000 0.503 21 V N -0.553 119.353 119.914 -0.013 0.000 2.583 21 V HA 0.236 4.356 4.120 -0.000 0.000 0.287 21 V C -0.937 175.154 176.094 -0.004 0.000 1.051 21 V CA -0.731 61.566 62.300 -0.005 0.000 1.010 21 V CB 0.872 32.646 31.823 -0.082 0.000 0.988 21 V HN 0.282 nan 8.190 nan 0.000 0.478 22 W N 7.067 128.330 121.300 -0.062 0.000 2.529 22 W HA 0.729 5.389 4.660 0.000 0.000 0.321 22 W C -1.625 175.026 176.519 0.221 0.000 1.047 22 W CA -1.198 56.145 57.345 -0.004 0.000 1.216 22 W CB 1.756 31.234 29.460 0.031 0.000 1.357 22 W HN 0.527 nan 8.180 nan 0.000 0.489 23 F N 5.873 125.475 119.950 -0.580 0.000 2.426 23 F HA 0.204 4.731 4.527 -0.000 0.000 0.348 23 F C 0.592 175.672 175.800 -1.200 0.000 1.124 23 F CA -1.832 55.789 58.000 -0.631 0.000 1.008 23 F CB 0.868 39.666 39.000 -0.336 0.000 1.139 23 F HN 0.333 nan 8.300 nan 0.000 0.452 24 N N 5.552 123.637 118.700 -1.025 0.000 2.411 24 N HA -0.006 4.734 4.740 -0.000 0.000 0.265 24 N C -1.788 173.474 175.510 -0.413 0.000 1.266 24 N CA -0.783 51.726 53.050 -0.902 0.000 0.889 24 N CB 1.251 39.549 38.487 -0.314 0.000 1.069 24 N HN 0.217 nan 8.380 nan 0.000 0.476 25 P HA -0.094 nan 4.420 nan 0.000 0.219 25 P C 0.234 177.485 177.300 -0.082 0.000 1.146 25 P CA 1.284 64.301 63.100 -0.138 0.000 0.808 25 P CB 0.291 31.954 31.700 -0.062 0.000 0.779 26 E N -0.991 119.170 120.200 -0.064 0.000 2.478 26 E HA 0.041 4.391 4.350 -0.000 0.000 0.194 26 E C 1.010 177.580 176.600 -0.051 0.000 1.045 26 E CA 0.261 56.640 56.400 -0.034 0.000 0.868 26 E CB 0.027 29.727 29.700 0.000 0.000 0.885 26 E HN 0.284 nan 8.360 nan 0.000 0.505 27 R N 0.455 120.902 120.500 -0.088 0.000 2.662 27 R HA 0.174 4.514 4.340 -0.000 0.000 0.396 27 R C 1.040 177.263 176.300 -0.129 0.000 1.096 27 R CA -0.066 55.975 56.100 -0.098 0.000 1.081 27 R CB 0.375 30.615 30.300 -0.100 0.000 1.382 27 R HN 0.135 nan 8.270 nan 0.000 0.580 28 Q N 0.275 120.010 119.800 -0.108 0.000 2.096 28 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 28 Q C 2.088 178.031 176.000 -0.093 0.000 0.982 28 Q CA 1.856 57.598 55.803 -0.102 0.000 0.850 28 Q CB -0.081 28.621 28.738 -0.061 0.000 0.901 28 Q HN 0.484 nan 8.270 nan 0.000 0.422 29 G N 1.091 109.848 108.800 -0.072 0.000 2.418 29 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 29 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 29 G C 0.980 175.837 174.900 -0.072 0.000 1.158 29 G CA 1.048 46.112 45.100 -0.060 0.000 0.771 29 G HN 0.246 nan 8.290 nan 0.000 0.545 30 D N 0.558 120.907 120.400 -0.085 0.000 2.149 30 D HA -0.029 4.611 4.640 -0.000 0.000 0.201 30 D C 2.565 178.789 176.300 -0.127 0.000 0.972 30 D CA 0.469 54.415 54.000 -0.090 0.000 0.835 30 D CB -0.035 40.715 40.800 -0.083 0.000 0.966 30 D HN 0.371 nan 8.370 nan 0.000 0.476 31 I N 1.260 121.718 120.570 -0.186 0.000 2.439 31 I HA -0.168 4.002 4.170 -0.000 0.000 0.251 31 I C 2.495 178.495 176.117 -0.195 0.000 1.139 31 I CA 0.521 61.654 61.300 -0.279 0.000 1.438 31 I CB -0.154 37.544 38.000 -0.504 0.000 1.085 31 I HN -0.110 nan 8.210 nan 0.000 0.427 32 A N 0.558 123.300 122.820 -0.130 0.000 1.933 32 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 32 A C 1.862 179.409 177.584 -0.063 0.000 1.175 32 A CA 1.860 53.850 52.037 -0.077 0.000 0.628 32 A CB -0.453 18.514 19.000 -0.054 0.000 0.814 32 A HN 0.329 nan 8.150 nan 0.000 0.444 33 D N 0.127 120.487 120.400 -0.067 0.000 2.347 33 D HA 0.158 4.798 4.640 -0.000 0.000 0.215 33 D C 0.851 177.119 176.300 -0.053 0.000 0.976 33 D CA 0.880 54.849 54.000 -0.051 0.000 0.884 33 D CB -0.261 40.511 40.800 -0.047 0.000 0.915 33 D HN 0.398 nan 8.370 nan 0.000 0.526 34 A N 1.142 123.918 122.820 -0.074 0.000 2.438 34 A HA 0.148 4.468 4.320 -0.000 0.000 0.280 34 A C 1.073 178.631 177.584 -0.044 0.000 1.160 34 A CA -0.084 51.913 52.037 -0.068 0.000 0.821 34 A CB -0.011 18.926 19.000 -0.106 0.000 1.101 34 A HN -0.015 nan 8.150 nan 0.000 0.515 35 I N 1.832 122.385 120.570 -0.028 0.000 3.300 35 I HA 0.021 4.191 4.170 -0.000 0.000 0.279 35 I C 1.642 177.754 176.117 -0.008 0.000 1.172 35 I CA 1.515 62.806 61.300 -0.015 0.000 1.431 35 I CB -1.027 36.965 38.000 -0.013 0.000 1.240 35 I HN 0.687 nan 8.210 nan 0.000 0.453 36 T N -1.571 112.978 114.554 -0.009 0.000 2.912 36 T HA 0.375 4.725 4.350 -0.000 0.000 0.280 36 T C 1.145 175.845 174.700 -0.000 0.000 0.989 36 T CA -0.500 61.598 62.100 -0.003 0.000 0.995 36 T CB 1.969 70.835 68.868 -0.003 0.000 1.077 36 T HN 0.007 nan 8.240 nan 0.000 0.531 37 R N -0.083 120.421 120.500 0.006 0.000 2.115 37 R HA -0.042 4.298 4.340 -0.000 0.000 0.230 37 R C 2.298 178.603 176.300 0.008 0.000 1.111 37 R CA 1.320 57.427 56.100 0.012 0.000 0.976 37 R CB -0.275 30.034 30.300 0.015 0.000 0.870 37 R HN 0.761 nan 8.270 nan 0.000 0.445 38 E N 0.981 121.183 120.200 0.004 0.000 2.106 38 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 38 E C 1.153 177.750 176.600 -0.004 0.000 0.984 38 E CA 1.435 57.836 56.400 0.001 0.000 0.806 38 E CB -0.076 29.624 29.700 0.000 0.000 0.750 38 E HN 0.157 nan 8.360 nan 0.000 0.458 39 D N -0.574 119.820 120.400 -0.010 0.000 2.178 39 D HA -0.118 4.522 4.640 -0.000 0.000 0.201 39 D C 1.908 178.191 176.300 -0.029 0.000 0.980 39 D CA 0.995 54.982 54.000 -0.022 0.000 0.842 39 D CB -0.050 40.733 40.800 -0.029 0.000 0.948 39 D HN 0.130 nan 8.370 nan 0.000 0.472 40 V N 0.949 120.852 119.914 -0.019 0.000 2.323 40 V HA -0.179 3.941 4.120 -0.000 0.000 0.244 40 V C 2.416 178.511 176.094 0.002 0.000 1.041 40 V CA 1.371 63.662 62.300 -0.016 0.000 1.025 40 V CB -0.331 31.500 31.823 0.013 0.000 0.656 40 V HN 0.117 nan 8.190 nan 0.000 0.451 41 R N -0.094 120.413 120.500 0.011 0.000 2.127 41 R HA -0.210 4.130 4.340 -0.000 0.000 0.238 41 R C 2.328 178.636 176.300 0.012 0.000 1.134 41 R CA 1.688 57.799 56.100 0.018 0.000 0.975 41 R CB -0.282 30.027 30.300 0.016 0.000 0.865 41 R HN 0.631 nan 8.270 nan 0.000 0.447 42 E N 1.053 121.254 120.200 0.001 0.000 2.047 42 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 42 E C 1.931 178.529 176.600 -0.003 0.000 0.987 42 E CA 0.850 57.248 56.400 -0.002 0.000 0.799 42 E CB 0.054 29.748 29.700 -0.010 0.000 0.752 42 E HN 0.274 nan 8.360 nan 0.000 0.449 43 L N 0.292 121.505 121.223 -0.016 0.000 2.141 43 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 43 L C 2.430 179.309 176.870 0.015 0.000 1.094 43 L CA 0.372 55.198 54.840 -0.023 0.000 0.763 43 L CB -0.143 41.868 42.059 -0.079 0.000 0.908 43 L HN 0.104 nan 8.230 nan 0.000 0.437 44 V N -0.279 119.653 119.914 0.030 0.000 2.307 44 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 44 V C 2.052 178.179 176.094 0.054 0.000 1.045 44 V CA 1.869 64.207 62.300 0.063 0.000 1.024 44 V CB -0.445 31.416 31.823 0.062 0.000 0.651 44 V HN 0.432 nan 8.190 nan 0.000 0.449 45 D N -0.056 120.365 120.400 0.035 0.000 2.178 45 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 45 D C 2.086 178.405 176.300 0.031 0.000 0.980 45 D CA 1.095 55.112 54.000 0.029 0.000 0.842 45 D CB -0.165 40.647 40.800 0.019 0.000 0.948 45 D HN 0.563 nan 8.370 nan 0.000 0.472 46 E N -0.461 119.758 120.200 0.030 0.000 2.482 46 E HA 0.130 4.480 4.350 -0.000 0.000 0.196 46 E C 1.292 177.926 176.600 0.057 0.000 1.047 46 E CA 0.389 56.808 56.400 0.033 0.000 0.869 46 E CB 0.212 29.923 29.700 0.019 0.000 0.836 46 E HN 0.291 nan 8.360 nan 0.000 0.520 47 G N 0.805 109.652 108.800 0.077 0.000 2.179 47 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.260 47 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.260 47 G C 1.071 176.098 174.900 0.212 0.000 0.977 47 G CA 0.415 45.588 45.100 0.122 0.000 0.641 47 G HN 0.434 nan 8.290 nan 0.000 0.533 48 A N -0.694 122.214 122.820 0.146 0.000 2.015 48 A HA 0.507 4.827 4.320 -0.000 0.000 0.219 48 A C 1.157 178.834 177.584 0.154 0.000 1.163 48 A CA 1.323 53.432 52.037 0.119 0.000 0.646 48 A CB 0.026 19.019 19.000 -0.012 0.000 0.806 48 A HN 0.812 nan 8.150 nan 0.000 0.448 49 I N -0.083 120.602 120.570 0.191 0.000 2.389 49 I HA 0.336 4.506 4.170 -0.000 0.000 0.288 49 I C -0.531 175.790 176.117 0.341 0.000 0.999 49 I CA -0.286 61.190 61.300 0.294 0.000 1.129 49 I CB 1.710 39.817 38.000 0.179 0.000 1.288 49 I HN 0.307 nan 8.210 nan 0.000 0.444 50 Q N 3.775 123.854 119.800 0.466 0.000 2.605 50 Q HA 0.822 5.162 4.340 -0.000 0.000 0.296 50 Q C -1.162 174.980 176.000 0.237 0.000 1.056 50 Q CA -1.052 54.928 55.803 0.296 0.000 0.778 50 Q CB 2.917 31.779 28.738 0.207 0.000 1.497 50 Q HN 0.723 nan 8.270 nan 0.000 0.443 51 A N 1.268 124.159 122.820 0.119 0.000 2.304 51 A HA 0.548 4.868 4.320 -0.000 0.000 0.314 51 A C -0.956 176.644 177.584 0.026 0.000 1.187 51 A CA -0.520 51.563 52.037 0.078 0.000 0.810 51 A CB 0.910 19.943 19.000 0.055 0.000 1.183 51 A HN 0.536 nan 8.150 nan 0.000 0.487 52 K N 1.381 121.796 120.400 0.025 0.000 2.219 52 K HA 0.233 4.553 4.320 -0.000 0.000 0.258 52 K C -0.541 176.050 176.600 -0.014 0.000 1.008 52 K CA -0.005 56.273 56.287 -0.016 0.000 0.928 52 K CB 0.408 32.909 32.500 0.001 0.000 0.983 52 K HN 0.700 nan 8.250 nan 0.000 0.484 53 D N 2.431 122.815 120.400 -0.027 0.000 2.302 53 D HA 0.056 4.696 4.640 -0.000 0.000 0.248 53 D C -0.438 175.855 176.300 -0.013 0.000 1.094 53 D CA -0.165 53.823 54.000 -0.020 0.000 0.897 53 D CB 1.016 41.800 40.800 -0.026 0.000 1.200 53 D HN 0.383 nan 8.370 nan 0.000 0.429 54 K N 0.728 121.123 120.400 -0.008 0.000 2.249 54 K HA 0.283 4.603 4.320 -0.000 0.000 0.280 54 K C 0.259 176.855 176.600 -0.007 0.000 1.033 54 K CA -0.763 55.520 56.287 -0.005 0.000 0.946 54 K CB 1.391 33.889 32.500 -0.002 0.000 1.005 54 K HN 0.285 nan 8.250 nan 0.000 0.469 55 K N 0.564 120.961 120.400 -0.006 0.000 2.098 55 K HA 0.508 4.828 4.320 -0.000 0.000 0.244 55 K C -0.352 176.246 176.600 -0.004 0.000 1.014 55 K CA -0.891 55.392 56.287 -0.006 0.000 0.917 55 K CB 1.265 33.762 32.500 -0.006 0.000 1.072 55 K HN 0.727 nan 8.250 nan 0.000 0.477 56 G N 0.914 109.711 108.800 -0.004 0.000 2.701 56 G HA2 0.232 4.192 3.960 -0.000 0.000 0.300 56 G HA3 0.232 4.192 3.960 -0.000 0.000 0.300 56 G C -1.438 173.460 174.900 -0.002 0.000 1.410 56 G CA -0.990 44.109 45.100 -0.003 0.000 1.014 56 G HN 0.568 nan 8.290 nan 0.000 0.509 57 N N 0.910 119.609 118.700 -0.001 0.000 2.454 57 N HA 0.184 4.924 4.740 -0.000 0.000 0.260 57 N C 0.629 176.138 175.510 -0.001 0.000 1.218 57 N CA 0.186 53.236 53.050 -0.001 0.000 0.904 57 N CB 0.989 39.477 38.487 0.000 0.000 1.065 57 N HN 0.361 nan 8.380 nan 0.000 0.462 58 S N 1.813 117.513 115.700 -0.001 0.000 2.562 58 S HA 0.121 4.591 4.470 -0.000 0.000 0.281 58 S C 1.236 175.836 174.600 -0.000 0.000 1.333 58 S CA -0.224 57.975 58.200 -0.001 0.000 1.052 58 S CB 0.945 64.144 63.200 -0.002 0.000 0.884 58 S HN 0.427 nan 8.310 nan 0.000 0.506 59 R N 1.459 121.959 120.500 -0.000 0.000 2.546 59 R HA 0.151 4.491 4.340 -0.000 0.000 0.320 59 R C 1.960 178.260 176.300 0.001 0.000 1.021 59 R CA -0.034 56.067 56.100 0.001 0.000 1.088 59 R CB 0.079 30.379 30.300 0.001 0.000 1.278 59 R HN 0.798 nan 8.270 nan 0.000 0.557 60 G N 1.428 110.228 108.800 0.000 0.000 2.453 60 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.215 60 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.215 60 G C 1.398 176.298 174.900 0.001 0.000 1.201 60 G CA 0.384 45.484 45.100 -0.000 0.000 0.784 60 G HN 0.234 nan 8.290 nan 0.000 0.545 61 R N 0.613 121.114 120.500 0.002 0.000 2.120 61 R HA 0.066 4.406 4.340 -0.000 0.000 0.234 61 R C 2.950 179.254 176.300 0.006 0.000 1.123 61 R CA 1.030 57.132 56.100 0.004 0.000 0.975 61 R CB -0.333 29.970 30.300 0.004 0.000 0.866 61 R HN 0.363 nan 8.270 nan 0.000 0.446 62 A N 1.316 124.140 122.820 0.006 0.000 1.898 62 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 62 A C 2.080 179.668 177.584 0.008 0.000 1.181 62 A CA 1.123 53.165 52.037 0.008 0.000 0.620 62 A CB -0.305 18.699 19.000 0.006 0.000 0.819 62 A HN 0.193 nan 8.150 nan 0.000 0.442 63 R N -0.302 120.201 120.500 0.005 0.000 2.081 63 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 63 R C 2.158 178.461 176.300 0.005 0.000 1.131 63 R CA 1.621 57.723 56.100 0.004 0.000 0.960 63 R CB -0.315 29.985 30.300 0.001 0.000 0.856 63 R HN 0.670 nan 8.270 nan 0.000 0.436 64 E N 0.093 120.295 120.200 0.004 0.000 2.077 64 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 64 E C 2.111 178.720 176.600 0.014 0.000 0.989 64 E CA 0.872 57.275 56.400 0.005 0.000 0.800 64 E CB -0.066 29.636 29.700 0.004 0.000 0.746 64 E HN 0.230 nan 8.360 nan 0.000 0.452 65 R N 1.072 121.583 120.500 0.018 0.000 2.073 65 R HA -0.193 4.147 4.340 -0.000 0.000 0.234 65 R C 2.224 178.542 176.300 0.031 0.000 1.134 65 R CA 1.646 57.763 56.100 0.027 0.000 0.952 65 R CB -0.020 30.294 30.300 0.023 0.000 0.850 65 R HN 0.189 nan 8.270 nan 0.000 0.433 66 Q N 0.048 119.861 119.800 0.022 0.000 2.181 66 Q HA -0.184 4.156 4.340 -0.000 0.000 0.205 66 Q C 2.015 178.030 176.000 0.025 0.000 0.980 66 Q CA 1.786 57.602 55.803 0.022 0.000 0.862 66 Q CB 0.045 28.792 28.738 0.015 0.000 0.905 66 Q HN 0.349 nan 8.270 nan 0.000 0.429 67 K N 0.239 120.651 120.400 0.020 0.000 2.062 67 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 67 K C 2.042 178.663 176.600 0.034 0.000 1.051 67 K CA 0.724 57.020 56.287 0.016 0.000 0.941 67 K CB 0.110 32.605 32.500 -0.008 0.000 0.719 67 K HN 0.005 nan 8.250 nan 0.000 0.440 68 K N 1.004 121.431 120.400 0.045 0.000 2.002 68 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 68 K C 2.115 178.777 176.600 0.102 0.000 1.048 68 K CA 1.413 57.755 56.287 0.090 0.000 0.930 68 K CB -0.270 32.301 32.500 0.118 0.000 0.714 68 K HN 0.168 nan 8.250 nan 0.000 0.438 69 R N 0.409 120.956 120.500 0.078 0.000 2.115 69 R HA -0.023 4.317 4.340 -0.000 0.000 0.230 69 R C 2.299 178.620 176.300 0.036 0.000 1.111 69 R CA 1.064 57.200 56.100 0.061 0.000 0.976 69 R CB -0.314 30.015 30.300 0.047 0.000 0.870 69 R HN 0.182 nan 8.270 nan 0.000 0.445 70 A N 0.064 122.909 122.820 0.041 0.000 2.014 70 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 70 A C 1.665 179.269 177.584 0.032 0.000 1.163 70 A CA 0.785 52.840 52.037 0.031 0.000 0.652 70 A CB -0.374 18.647 19.000 0.035 0.000 0.808 70 A HN 0.416 nan 8.150 nan 0.000 0.449 71 Y N -0.144 120.085 120.300 -0.119 0.000 2.490 71 Y HA 0.319 4.869 4.550 -0.000 0.000 0.281 71 Y C 1.536 177.273 175.900 -0.272 0.000 1.174 71 Y CA 0.397 58.372 58.100 -0.208 0.000 1.295 71 Y CB -0.026 38.257 38.460 -0.294 0.000 1.062 71 Y HN 0.437 nan 8.280 nan 0.000 0.522 72 G N -0.531 108.173 108.800 -0.160 0.000 2.176 72 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.232 72 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.232 72 G C -0.048 174.916 174.900 0.107 0.000 0.986 72 G CA 0.213 45.251 45.100 -0.103 0.000 0.643 72 G HN 0.426 nan 8.290 nan 0.000 0.522 73 H N -0.298 118.817 119.070 0.074 0.000 2.517 73 H HA 0.626 5.182 4.556 -0.000 0.000 0.346 73 H C 1.273 176.632 175.328 0.051 0.000 1.222 73 H CA 0.116 56.210 56.048 0.076 0.000 1.314 73 H CB 0.443 30.282 29.762 0.127 0.000 1.609 73 H HN 0.365 nan 8.280 nan 0.000 0.571 74 Q N -0.321 119.580 119.800 0.169 0.000 2.487 74 Q HA -0.204 4.136 4.340 -0.000 0.000 0.279 74 Q C -0.370 175.669 176.000 0.065 0.000 1.228 74 Q CA 0.782 56.639 55.803 0.089 0.000 0.873 74 Q CB -0.921 27.869 28.738 0.086 0.000 1.260 74 Q HN 0.557 nan 8.270 nan 0.000 0.471 75 K N -0.842 119.595 120.400 0.062 0.000 2.761 75 K HA 0.221 4.541 4.320 -0.000 0.000 0.196 75 K C 0.515 177.133 176.600 0.031 0.000 1.134 75 K CA 0.216 56.529 56.287 0.042 0.000 1.082 75 K CB 1.151 33.676 32.500 0.043 0.000 0.768 75 K HN 0.264 nan 8.250 nan 0.000 0.475 76 G N 0.203 109.018 108.800 0.025 0.000 2.653 76 G HA2 0.268 4.228 3.960 -0.000 0.000 0.265 76 G HA3 0.268 4.228 3.960 -0.000 0.000 0.265 76 G C 1.107 176.014 174.900 0.012 0.000 1.237 76 G CA 0.061 45.170 45.100 0.015 0.000 0.946 76 G HN 0.155 nan 8.290 nan 0.000 0.522 77 A N -0.474 122.351 122.820 0.008 0.000 1.986 77 A HA -0.014 4.306 4.320 -0.000 0.000 0.220 77 A C 2.461 180.048 177.584 0.006 0.000 1.171 77 A CA 2.366 54.407 52.037 0.006 0.000 0.640 77 A CB -0.809 18.193 19.000 0.004 0.000 0.811 77 A HN 1.140 nan 8.150 nan 0.000 0.451 78 G N -1.908 106.896 108.800 0.006 0.000 2.744 78 G HA2 0.130 4.090 3.960 -0.000 0.000 0.211 78 G HA3 0.130 4.090 3.960 -0.000 0.000 0.211 78 G C 1.325 176.229 174.900 0.008 0.000 1.143 78 G CA 0.999 46.102 45.100 0.005 0.000 0.788 78 G HN 0.487 nan 8.290 nan 0.000 0.534 79 S N -0.431 115.275 115.700 0.010 0.000 2.524 79 S HA 0.221 4.691 4.470 -0.000 0.000 0.215 79 S C 0.994 175.602 174.600 0.013 0.000 0.986 79 S CA -0.462 57.745 58.200 0.013 0.000 0.911 79 S CB 0.463 63.674 63.200 0.019 0.000 0.805 79 S HN 0.330 nan 8.310 nan 0.000 0.501 80 R N 1.041 121.547 120.500 0.011 0.000 2.410 80 R HA 0.408 4.748 4.340 -0.000 0.000 0.288 80 R C 0.493 176.798 176.300 0.008 0.000 1.051 80 R CA -0.211 55.895 56.100 0.010 0.000 1.021 80 R CB 0.661 30.966 30.300 0.009 0.000 1.032 80 R HN -0.106 nan 8.270 nan 0.000 0.481 81 K N 0.696 121.100 120.400 0.008 0.000 2.403 81 K HA 0.194 4.514 4.320 -0.000 0.000 0.199 81 K C 0.560 177.163 176.600 0.005 0.000 1.199 81 K CA 0.438 56.729 56.287 0.006 0.000 0.924 81 K CB 0.758 33.262 32.500 0.006 0.000 1.137 81 K HN 0.705 nan 8.250 nan 0.000 0.510 82 G N 0.717 109.520 108.800 0.006 0.000 2.504 82 G HA2 0.288 4.248 3.960 -0.000 0.000 0.288 82 G HA3 0.288 4.248 3.960 -0.000 0.000 0.288 82 G C -0.841 174.062 174.900 0.005 0.000 1.182 82 G CA -0.344 44.759 45.100 0.005 0.000 0.894 82 G HN 0.030 nan 8.290 nan 0.000 0.521 83 K N 0.001 120.403 120.400 0.004 0.000 2.276 83 K HA 0.407 4.727 4.320 -0.000 0.000 0.259 83 K C 1.517 178.119 176.600 0.004 0.000 1.001 83 K CA 0.567 56.855 56.287 0.003 0.000 0.927 83 K CB 0.849 33.350 32.500 0.001 0.000 0.969 83 K HN 0.387 nan 8.250 nan 0.000 0.490 84 A N 2.627 125.449 122.820 0.004 0.000 1.917 84 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 84 A C 2.004 179.592 177.584 0.007 0.000 1.182 84 A CA 2.304 54.344 52.037 0.005 0.000 0.633 84 A CB -1.386 17.617 19.000 0.004 0.000 0.819 84 A HN 0.874 nan 8.150 nan 0.000 0.448 85 G N -1.279 107.524 108.800 0.005 0.000 2.509 85 G HA2 0.118 4.078 3.960 -0.000 0.000 0.218 85 G HA3 0.118 4.078 3.960 -0.000 0.000 0.218 85 G C 1.519 176.423 174.900 0.008 0.000 1.124 85 G CA 1.234 46.338 45.100 0.006 0.000 0.776 85 G HN 0.803 nan 8.290 nan 0.000 0.547 86 A N 0.795 123.619 122.820 0.007 0.000 1.935 86 A HA 0.168 4.488 4.320 -0.000 0.000 0.214 86 A C 2.400 179.990 177.584 0.009 0.000 1.178 86 A CA 1.000 53.041 52.037 0.007 0.000 0.640 86 A CB -0.202 18.802 19.000 0.006 0.000 0.825 86 A HN 0.313 nan 8.150 nan 0.000 0.447 87 R N -1.110 119.396 120.500 0.009 0.000 2.115 87 R HA 0.016 4.356 4.340 -0.000 0.000 0.226 87 R C 0.786 177.093 176.300 0.012 0.000 1.100 87 R CA 1.167 57.273 56.100 0.010 0.000 0.980 87 R CB 0.041 30.347 30.300 0.010 0.000 0.875 87 R HN 0.624 nan 8.270 nan 0.000 0.445 88 Q N 0.724 120.532 119.800 0.013 0.000 2.275 88 Q HA 0.115 4.455 4.340 -0.000 0.000 0.258 88 Q C -1.523 174.489 176.000 0.020 0.000 0.960 88 Q CA -0.469 55.344 55.803 0.017 0.000 0.801 88 Q CB 1.318 30.067 28.738 0.018 0.000 1.302 88 Q HN 0.021 nan 8.270 nan 0.000 0.433 89 N N 2.165 120.879 118.700 0.023 0.000 2.427 89 N HA -0.041 4.699 4.740 -0.000 0.000 0.269 89 N C 0.863 176.397 175.510 0.040 0.000 1.235 89 N CA 0.748 53.815 53.050 0.027 0.000 0.934 89 N CB 1.093 39.596 38.487 0.027 0.000 1.121 89 N HN 0.805 nan 8.380 nan 0.000 0.480 90 S N 4.230 119.952 115.700 0.037 0.000 2.383 90 S HA -0.160 4.310 4.470 -0.000 0.000 0.229 90 S C 1.697 176.351 174.600 0.089 0.000 1.030 90 S CA 0.794 59.025 58.200 0.051 0.000 1.002 90 S CB -0.087 63.127 63.200 0.023 0.000 0.829 90 S HN 0.617 nan 8.310 nan 0.000 0.467 91 K N 1.113 121.557 120.400 0.075 0.000 2.057 91 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 91 K C 2.276 178.977 176.600 0.169 0.000 1.050 91 K CA 1.589 57.947 56.287 0.119 0.000 0.935 91 K CB -0.324 32.219 32.500 0.072 0.000 0.715 91 K HN 0.582 nan 8.250 nan 0.000 0.439 92 E N 0.412 120.673 120.200 0.102 0.000 2.110 92 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 92 E C 1.588 178.233 176.600 0.075 0.000 0.988 92 E CA 1.516 57.962 56.400 0.076 0.000 0.804 92 E CB -0.006 29.722 29.700 0.046 0.000 0.745 92 E HN 0.264 nan 8.360 nan 0.000 0.458 93 D N -0.214 120.241 120.400 0.091 0.000 2.117 93 D HA -0.185 4.455 4.640 -0.000 0.000 0.198 93 D C 1.536 177.904 176.300 0.114 0.000 0.982 93 D CA 1.017 55.067 54.000 0.082 0.000 0.828 93 D CB -0.254 40.595 40.800 0.082 0.000 0.967 93 D HN 0.366 nan 8.370 nan 0.000 0.464 94 W N 1.621 122.912 121.300 -0.014 0.000 2.363 94 W HA -0.155 4.505 4.660 -0.000 0.000 0.296 94 W C 1.488 177.996 176.519 -0.019 0.000 1.212 94 W CA 1.230 58.563 57.345 -0.019 0.000 1.260 94 W CB -0.149 29.296 29.460 -0.025 0.000 1.131 94 W HN 0.055 nan 8.180 nan 0.000 0.530 95 E N 0.311 120.460 120.200 -0.085 0.000 2.077 95 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 95 E C 2.388 178.856 176.600 -0.220 0.000 0.989 95 E CA 1.777 58.055 56.400 -0.203 0.000 0.800 95 E CB -0.549 29.140 29.700 -0.019 0.000 0.746 95 E HN 0.089 nan 8.360 nan 0.000 0.452 96 S N 0.426 116.053 115.700 -0.122 0.000 2.348 96 S HA -0.164 4.306 4.470 -0.000 0.000 0.221 96 S C 1.973 176.484 174.600 -0.147 0.000 1.033 96 S CA 1.154 59.294 58.200 -0.100 0.000 1.010 96 S CB -0.016 63.156 63.200 -0.046 0.000 0.891 96 S HN 0.140 nan 8.310 nan 0.000 0.442 97 R N 0.148 120.548 120.500 -0.167 0.000 2.073 97 R HA 0.007 4.347 4.340 -0.000 0.000 0.234 97 R C 2.214 178.331 176.300 -0.305 0.000 1.134 97 R CA 1.448 57.440 56.100 -0.181 0.000 0.952 97 R CB -0.430 29.807 30.300 -0.105 0.000 0.850 97 R HN 0.376 nan 8.270 nan 0.000 0.433 98 I N 1.071 121.287 120.570 -0.590 0.000 2.546 98 I HA -0.180 3.990 4.170 -0.000 0.000 0.255 98 I C 1.975 177.857 176.117 -0.392 0.000 1.163 98 I CA 1.282 62.169 61.300 -0.688 0.000 1.457 98 I CB -0.388 36.794 38.000 -1.364 0.000 1.092 98 I HN 0.149 nan 8.210 nan 0.000 0.434 99 R N 0.083 120.403 120.500 -0.300 0.000 2.073 99 R HA -0.028 4.312 4.340 -0.000 0.000 0.229 99 R C 2.295 178.529 176.300 -0.110 0.000 1.120 99 R CA 1.285 57.286 56.100 -0.165 0.000 0.967 99 R CB -0.261 29.966 30.300 -0.123 0.000 0.862 99 R HN 0.312 nan 8.270 nan 0.000 0.436 100 A N 1.148 123.899 122.820 -0.115 0.000 1.902 100 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 100 A C 2.013 179.559 177.584 -0.064 0.000 1.181 100 A CA 1.247 53.240 52.037 -0.073 0.000 0.623 100 A CB -0.349 18.610 19.000 -0.068 0.000 0.818 100 A HN 0.318 nan 8.150 nan 0.000 0.443 101 Q N -0.858 118.886 119.800 -0.094 0.000 2.119 101 Q HA -0.111 4.229 4.340 -0.000 0.000 0.201 101 Q C 2.326 178.300 176.000 -0.043 0.000 0.972 101 Q CA 1.342 57.101 55.803 -0.073 0.000 0.847 101 Q CB -0.136 28.558 28.738 -0.073 0.000 0.903 101 Q HN 0.614 nan 8.270 nan 0.000 0.433 102 R N -0.313 120.153 120.500 -0.056 0.000 2.115 102 R HA -0.045 4.295 4.340 -0.000 0.000 0.226 102 R C 2.225 178.593 176.300 0.114 0.000 1.100 102 R CA 1.455 57.582 56.100 0.045 0.000 0.980 102 R CB -0.110 30.206 30.300 0.026 0.000 0.875 102 R HN 0.180 nan 8.270 nan 0.000 0.445 103 T N 0.928 115.510 114.554 0.048 0.000 2.777 103 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 103 T C 1.644 176.377 174.700 0.054 0.000 1.040 103 T CA 1.258 63.387 62.100 0.050 0.000 1.141 103 T CB -0.047 68.829 68.868 0.013 0.000 0.868 103 T HN 0.060 nan 8.240 nan 0.000 0.444 104 K N 1.515 121.936 120.400 0.034 0.000 2.009 104 K HA 0.051 4.371 4.320 -0.000 0.000 0.210 104 K C 2.049 178.690 176.600 0.068 0.000 1.049 104 K CA 1.350 57.653 56.287 0.026 0.000 0.929 104 K CB -0.834 31.660 32.500 -0.010 0.000 0.714 104 K HN 0.284 nan 8.250 nan 0.000 0.440 105 L N 0.135 121.427 121.223 0.115 0.000 2.127 105 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 105 L C 2.755 179.829 176.870 0.340 0.000 1.089 105 L CA 1.404 56.385 54.840 0.235 0.000 0.757 105 L CB -0.389 41.818 42.059 0.247 0.000 0.899 105 L HN 0.254 nan 8.230 nan 0.000 0.434 106 R N 0.372 121.035 120.500 0.272 0.000 2.075 106 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 106 R C 2.142 178.452 176.300 0.018 0.000 1.126 106 R CA 1.374 57.550 56.100 0.127 0.000 0.963 106 R CB 0.017 30.385 30.300 0.113 0.000 0.858 106 R HN 0.412 nan 8.270 nan 0.000 0.435 107 E N 0.343 120.565 120.200 0.037 0.000 2.072 107 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 107 E C 2.007 178.610 176.600 0.004 0.000 0.985 107 E CA 1.161 57.567 56.400 0.009 0.000 0.801 107 E CB -0.051 29.656 29.700 0.012 0.000 0.750 107 E HN 0.349 nan 8.360 nan 0.000 0.452 108 L N 0.549 121.789 121.223 0.028 0.000 2.275 108 L HA -0.129 4.211 4.340 -0.000 0.000 0.215 108 L C 2.669 179.544 176.870 0.007 0.000 1.119 108 L CA 0.806 55.662 54.840 0.026 0.000 0.790 108 L CB -0.308 41.782 42.059 0.052 0.000 0.919 108 L HN 0.081 nan 8.230 nan 0.000 0.443 109 R N 0.242 120.725 120.500 -0.027 0.000 2.075 109 R HA -0.115 4.225 4.340 -0.000 0.000 0.226 109 R C 1.606 177.841 176.300 -0.108 0.000 1.114 109 R CA 1.377 57.409 56.100 -0.113 0.000 0.972 109 R CB 0.068 30.150 30.300 -0.363 0.000 0.869 109 R HN 0.261 nan 8.270 nan 0.000 0.437 110 D N 0.252 120.593 120.400 -0.099 0.000 2.269 110 D HA -0.139 4.501 4.640 -0.000 0.000 0.208 110 D C 1.389 177.661 176.300 -0.047 0.000 0.963 110 D CA 0.853 54.807 54.000 -0.076 0.000 0.864 110 D CB 0.027 40.788 40.800 -0.066 0.000 0.936 110 D HN 0.452 nan 8.370 nan 0.000 0.505 111 E N -0.264 119.915 120.200 -0.035 0.000 2.299 111 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 111 E C 1.210 177.798 176.600 -0.020 0.000 0.998 111 E CA 0.796 57.182 56.400 -0.022 0.000 0.851 111 E CB 0.204 29.896 29.700 -0.013 0.000 0.795 111 E HN 0.252 nan 8.360 nan 0.000 0.492 112 G N -0.277 108.509 108.800 -0.023 0.000 2.213 112 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.226 112 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.226 112 G C 1.074 175.970 174.900 -0.007 0.000 0.992 112 G CA 0.576 45.666 45.100 -0.018 0.000 0.632 112 G HN 0.325 nan 8.290 nan 0.000 0.511 113 T N 0.601 115.154 114.554 -0.001 0.000 2.833 113 T HA 0.171 4.521 4.350 -0.000 0.000 0.269 113 T C 1.049 175.761 174.700 0.020 0.000 1.054 113 T CA 1.251 63.356 62.100 0.007 0.000 1.135 113 T CB 0.007 68.880 68.868 0.009 0.000 0.869 113 T HN 0.389 nan 8.240 nan 0.000 0.466 114 L N 1.579 122.820 121.223 0.029 0.000 2.362 114 L HA 0.441 4.781 4.340 -0.000 0.000 0.275 114 L C 0.300 177.196 176.870 0.044 0.000 0.998 114 L CA -0.948 53.926 54.840 0.057 0.000 0.820 114 L CB 1.937 44.065 42.059 0.115 0.000 1.270 114 L HN 0.085 nan 8.230 nan 0.000 0.415 115 S N 0.013 115.744 115.700 0.052 0.000 2.603 115 S HA 0.120 4.590 4.470 -0.000 0.000 0.268 115 S C 1.245 175.886 174.600 0.069 0.000 1.317 115 S CA -0.135 58.087 58.200 0.038 0.000 1.012 115 S CB 1.537 64.758 63.200 0.036 0.000 0.926 115 S HN 0.753 nan 8.310 nan 0.000 0.539 116 S N 1.785 117.506 115.700 0.035 0.000 2.407 116 S HA -0.229 4.241 4.470 -0.000 0.000 0.235 116 S C 1.985 176.671 174.600 0.144 0.000 1.036 116 S CA 1.525 59.762 58.200 0.061 0.000 1.013 116 S CB -1.485 61.719 63.200 0.007 0.000 0.820 116 S HN 1.121 nan 8.310 nan 0.000 0.476 117 S N 1.901 117.660 115.700 0.099 0.000 2.371 117 S HA -0.125 4.345 4.470 -0.000 0.000 0.224 117 S C 2.067 176.736 174.600 0.114 0.000 1.029 117 S CA 0.830 59.087 58.200 0.095 0.000 0.978 117 S CB -0.708 62.530 63.200 0.063 0.000 0.833 117 S HN 0.667 nan 8.310 nan 0.000 0.466 118 Q N -0.053 119.819 119.800 0.120 0.000 2.046 118 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 118 Q C 2.056 178.154 176.000 0.164 0.000 0.975 118 Q CA 1.717 57.595 55.803 0.126 0.000 0.836 118 Q CB -0.489 28.313 28.738 0.106 0.000 0.896 118 Q HN 0.792 nan 8.270 nan 0.000 0.428 119 Y N 1.609 121.944 120.300 0.057 0.000 2.128 119 Y HA -0.309 4.241 4.550 -0.000 0.000 0.284 119 Y C 2.455 178.415 175.900 0.099 0.000 1.154 119 Y CA 1.911 60.052 58.100 0.067 0.000 1.149 119 Y CB -0.076 38.399 38.460 0.025 0.000 0.976 119 Y HN -0.095 nan 8.280 nan 0.000 0.505 120 R N 0.863 121.414 120.500 0.084 0.000 2.083 120 R HA -0.198 4.142 4.340 -0.000 0.000 0.237 120 R C 1.982 178.292 176.300 0.015 0.000 1.137 120 R CA 2.229 58.321 56.100 -0.013 0.000 0.951 120 R CB -1.079 29.270 30.300 0.082 0.000 0.851 120 R HN 0.576 nan 8.270 nan 0.000 0.434 121 D N -0.808 119.630 120.400 0.064 0.000 2.117 121 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 121 D C 1.802 178.167 176.300 0.108 0.000 0.987 121 D CA 1.421 55.474 54.000 0.089 0.000 0.829 121 D CB 0.022 40.889 40.800 0.112 0.000 0.961 121 D HN 0.292 nan 8.370 nan 0.000 0.460 122 L N -0.724 120.567 121.223 0.113 0.000 2.109 122 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 122 L C 2.162 179.118 176.870 0.143 0.000 1.086 122 L CA 0.778 55.720 54.840 0.170 0.000 0.760 122 L CB -0.544 41.583 42.059 0.115 0.000 0.910 122 L HN 0.191 nan 8.230 nan 0.000 0.437 123 Y N 1.148 121.336 120.300 -0.187 0.000 2.145 123 Y HA -0.295 4.255 4.550 -0.000 0.000 0.286 123 Y C 2.276 178.122 175.900 -0.090 0.000 1.145 123 Y CA 1.831 59.789 58.100 -0.238 0.000 1.148 123 Y CB -0.045 38.087 38.460 -0.546 0.000 0.981 123 Y HN 0.203 nan 8.280 nan 0.000 0.507 124 D N 0.113 120.599 120.400 0.143 0.000 2.117 124 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 124 D C 1.995 178.280 176.300 -0.025 0.000 0.987 124 D CA 1.496 55.540 54.000 0.073 0.000 0.829 124 D CB -0.210 40.639 40.800 0.083 0.000 0.961 124 D HN 0.376 nan 8.370 nan 0.000 0.460 125 K N 0.457 120.839 120.400 -0.030 0.000 2.097 125 K HA -0.030 4.290 4.320 -0.000 0.000 0.206 125 K C 2.103 178.531 176.600 -0.287 0.000 1.049 125 K CA 1.072 57.256 56.287 -0.172 0.000 0.933 125 K CB -0.046 32.330 32.500 -0.206 0.000 0.717 125 K HN 0.027 nan 8.250 nan 0.000 0.442 126 A N 1.050 123.813 122.820 -0.095 0.000 1.902 126 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 126 A C 2.400 179.946 177.584 -0.065 0.000 1.181 126 A CA 1.872 53.887 52.037 -0.037 0.000 0.623 126 A CB -1.161 17.902 19.000 0.105 0.000 0.818 126 A HN 0.427 nan 8.150 nan 0.000 0.443 127 G N -0.734 107.992 108.800 -0.124 0.000 2.448 127 G HA2 0.064 4.024 3.960 -0.000 0.000 0.219 127 G HA3 0.064 4.024 3.960 -0.000 0.000 0.219 127 G C 1.263 176.212 174.900 0.082 0.000 1.127 127 G CA 1.094 46.184 45.100 -0.017 0.000 0.766 127 G HN 0.781 nan 8.290 nan 0.000 0.552 128 G N -0.471 108.313 108.800 -0.028 0.000 3.088 128 G HA2 0.392 4.352 3.960 -0.000 0.000 0.212 128 G HA3 0.392 4.352 3.960 -0.000 0.000 0.212 128 G C 1.105 175.952 174.900 -0.089 0.000 1.173 128 G CA 0.407 45.468 45.100 -0.066 0.000 0.779 128 G HN 1.305 nan 8.290 nan 0.000 0.540 129 G N 0.367 109.162 108.800 -0.009 0.000 2.256 129 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.272 129 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.272 129 G C 0.790 175.578 174.900 -0.186 0.000 1.076 129 G CA 0.381 45.485 45.100 0.007 0.000 0.882 129 G HN 0.385 nan 8.290 nan 0.000 0.497 130 E N -1.071 118.848 120.200 -0.467 0.000 2.299 130 E HA 0.126 4.476 4.350 -0.000 0.000 0.193 130 E C 0.671 176.805 176.600 -0.776 0.000 0.998 130 E CA 0.624 56.571 56.400 -0.754 0.000 0.851 130 E CB 0.128 29.118 29.700 -1.183 0.000 0.795 130 E HN 0.658 nan 8.360 nan 0.000 0.492 131 F N 0.873 120.777 119.950 -0.076 0.000 2.444 131 F HA 0.256 4.783 4.527 -0.000 0.000 0.342 131 F C 1.204 176.994 175.800 -0.017 0.000 1.121 131 F CA -1.029 56.933 58.000 -0.063 0.000 0.997 131 F CB 1.392 40.340 39.000 -0.086 0.000 1.130 131 F HN -0.299 nan 8.300 nan 0.000 0.454 132 D N 0.821 121.315 120.400 0.156 0.000 2.178 132 D HA -0.058 4.582 4.640 -0.000 0.000 0.202 132 D C 0.775 177.128 176.300 0.087 0.000 0.974 132 D CA 1.240 55.300 54.000 0.100 0.000 0.841 132 D CB 0.222 41.066 40.800 0.074 0.000 0.953 132 D HN 0.519 nan 8.370 nan 0.000 0.478 133 S N -2.205 113.551 115.700 0.092 0.000 2.661 133 S HA 0.256 4.726 4.470 -0.000 0.000 0.268 133 S C 0.735 175.347 174.600 0.021 0.000 1.162 133 S CA -0.690 57.536 58.200 0.043 0.000 0.817 133 S CB 1.313 64.528 63.200 0.027 0.000 1.141 133 S HN -0.197 nan 8.310 nan 0.000 0.477 134 V N 1.446 121.352 119.914 -0.013 0.000 2.295 134 V HA -0.098 4.022 4.120 -0.000 0.000 0.246 134 V C 3.083 179.151 176.094 -0.044 0.000 1.049 134 V CA 2.691 64.966 62.300 -0.042 0.000 1.024 134 V CB -1.633 30.168 31.823 -0.036 0.000 0.648 134 V HN 1.015 nan 8.190 nan 0.000 0.447 135 A N -0.131 122.678 122.820 -0.018 0.000 1.883 135 A HA -0.341 3.978 4.320 -0.000 0.000 0.217 135 A C 2.031 179.614 177.584 -0.002 0.000 1.186 135 A CA 2.424 54.456 52.037 -0.010 0.000 0.624 135 A CB -0.834 18.167 19.000 0.002 0.000 0.822 135 A HN 0.587 nan 8.150 nan 0.000 0.444 136 D N -1.065 119.347 120.400 0.021 0.000 2.178 136 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 136 D C 1.745 178.061 176.300 0.027 0.000 0.980 136 D CA 1.190 55.229 54.000 0.064 0.000 0.842 136 D CB -0.089 40.780 40.800 0.116 0.000 0.948 136 D HN 0.324 nan 8.370 nan 0.000 0.472 137 L N 0.768 121.915 121.223 -0.127 0.000 2.044 137 L HA -0.026 4.314 4.340 -0.000 0.000 0.205 137 L C 1.798 178.528 176.870 -0.234 0.000 1.075 137 L CA 1.706 56.258 54.840 -0.480 0.000 0.747 137 L CB -0.586 41.132 42.059 -0.568 0.000 0.903 137 L HN 0.001 nan 8.230 nan 0.000 0.435 138 E N -0.498 119.630 120.200 -0.121 0.000 2.118 138 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 138 E C 2.279 178.866 176.600 -0.021 0.000 0.992 138 E CA 1.323 57.687 56.400 -0.061 0.000 0.804 138 E CB -0.172 29.504 29.700 -0.041 0.000 0.741 138 E HN 0.480 nan 8.360 nan 0.000 0.458 139 R N -0.116 120.388 120.500 0.007 0.000 2.081 139 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 139 R C 2.335 178.670 176.300 0.058 0.000 1.131 139 R CA 1.477 57.597 56.100 0.033 0.000 0.960 139 R CB -0.412 29.921 30.300 0.054 0.000 0.856 139 R HN 0.285 nan 8.270 nan 0.000 0.436 140 Y N 1.336 121.618 120.300 -0.031 0.000 2.242 140 Y HA -0.136 4.414 4.550 0.000 0.000 0.291 140 Y C 1.947 177.835 175.900 -0.020 0.000 1.137 140 Y CA 1.282 59.386 58.100 0.007 0.000 1.181 140 Y CB -0.099 38.402 38.460 0.069 0.000 0.989 140 Y HN -0.042 nan 8.280 nan 0.000 0.527 141 I N 0.135 120.713 120.570 0.013 0.000 2.286 141 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 141 I C 0.544 176.603 176.117 -0.096 0.000 1.115 141 I CA 1.340 62.611 61.300 -0.047 0.000 1.392 141 I CB -0.413 37.578 38.000 -0.015 0.000 1.065 141 I HN 0.133 nan 8.210 nan 0.000 0.418 142 D N 2.388 122.745 120.400 -0.073 0.000 2.977 142 D HA 0.377 5.017 4.640 -0.000 0.000 0.241 142 D C 0.641 176.886 176.300 -0.091 0.000 1.206 142 D CA 0.585 54.547 54.000 -0.063 0.000 0.902 142 D CB -0.475 40.303 40.800 -0.036 0.000 1.131 142 D HN 0.351 nan 8.370 nan 0.000 0.447 143 A N 0.000 122.729 122.820 -0.152 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.930 52.037 -0.178 0.000 0.836 143 A CB 0.000 18.939 19.000 -0.101 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486