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 1vqp_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 0.001 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 1 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 2 D N 1.876 122.280 120.400 0.006 0.000 2.542 2 D HA 0.384 5.024 4.640 -0.000 0.000 0.252 2 D C 0.250 176.570 176.300 0.033 0.000 1.222 2 D CA -0.627 53.383 54.000 0.017 0.000 0.895 2 D CB 1.380 42.187 40.800 0.012 0.000 1.207 2 D HN 0.631 nan 8.370 nan 0.000 0.558 3 L N 2.789 124.051 121.223 0.066 0.000 2.818 3 L HA 0.078 4.418 4.340 -0.000 0.000 0.243 3 L C 2.116 179.085 176.870 0.165 0.000 1.185 3 L CA -0.151 54.766 54.840 0.129 0.000 0.988 3 L CB 0.087 42.281 42.059 0.225 0.000 1.292 3 L HN 0.262 nan 8.230 nan 0.000 0.519 4 S N 0.475 116.224 115.700 0.082 0.000 2.399 4 S HA -0.188 4.282 4.470 -0.000 0.000 0.231 4 S C 2.162 176.801 174.600 0.064 0.000 1.022 4 S CA 0.983 59.215 58.200 0.054 0.000 0.983 4 S CB -0.158 63.055 63.200 0.022 0.000 0.803 4 S HN 0.414 nan 8.310 nan 0.000 0.480 5 A N 1.582 124.441 122.820 0.064 0.000 1.898 5 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 5 A C 2.288 179.926 177.584 0.090 0.000 1.181 5 A CA 1.482 53.553 52.037 0.057 0.000 0.620 5 A CB -0.806 18.217 19.000 0.037 0.000 0.819 5 A HN 0.504 nan 8.150 nan 0.000 0.442 6 Q N 0.019 119.898 119.800 0.132 0.000 2.170 6 Q HA -0.092 4.248 4.340 -0.000 0.000 0.203 6 Q C 1.984 178.211 176.000 0.379 0.000 0.976 6 Q CA 1.358 57.275 55.803 0.190 0.000 0.858 6 Q CB -0.105 28.688 28.738 0.093 0.000 0.907 6 Q HN 0.415 nan 8.270 nan 0.000 0.433 7 K N 0.272 120.867 120.400 0.324 0.000 2.057 7 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 7 K C 1.982 178.615 176.600 0.055 0.000 1.049 7 K CA 1.147 57.475 56.287 0.068 0.000 0.931 7 K CB -0.188 32.233 32.500 -0.131 0.000 0.714 7 K HN 0.200 nan 8.250 nan 0.000 0.440 8 R N 0.870 121.407 120.500 0.061 0.000 2.092 8 R HA -0.020 4.320 4.340 -0.000 0.000 0.231 8 R C 2.348 178.680 176.300 0.054 0.000 1.119 8 R CA 0.830 56.954 56.100 0.040 0.000 0.970 8 R CB -0.124 30.194 30.300 0.031 0.000 0.864 8 R HN 0.081 nan 8.270 nan 0.000 0.440 9 L N 0.217 121.486 121.223 0.077 0.000 2.109 9 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 9 L C 2.720 179.641 176.870 0.085 0.000 1.086 9 L CA 1.087 55.968 54.840 0.068 0.000 0.760 9 L CB -0.520 41.576 42.059 0.062 0.000 0.910 9 L HN 0.297 nan 8.230 nan 0.000 0.437 10 A N 0.268 123.171 122.820 0.138 0.000 1.902 10 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 10 A C 2.537 180.181 177.584 0.100 0.000 1.181 10 A CA 1.704 53.839 52.037 0.163 0.000 0.623 10 A CB -0.671 18.528 19.000 0.331 0.000 0.818 10 A HN 0.386 nan 8.150 nan 0.000 0.443 11 A N -0.366 122.493 122.820 0.065 0.000 1.972 11 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 11 A C 1.819 179.424 177.584 0.035 0.000 1.169 11 A CA 2.175 54.233 52.037 0.035 0.000 0.635 11 A CB -0.610 18.397 19.000 0.011 0.000 0.810 11 A HN 0.591 nan 8.150 nan 0.000 0.446 12 D N -1.261 119.162 120.400 0.038 0.000 2.137 12 D HA -0.083 4.557 4.640 -0.000 0.000 0.202 12 D C 1.795 178.116 176.300 0.035 0.000 0.970 12 D CA 1.193 55.212 54.000 0.032 0.000 0.837 12 D CB 0.015 40.833 40.800 0.029 0.000 0.981 12 D HN 0.118 nan 8.370 nan 0.000 0.475 13 V N 0.083 120.023 119.914 0.044 0.000 2.453 13 V HA -0.067 4.053 4.120 -0.000 0.000 0.247 13 V C 1.872 177.993 176.094 0.044 0.000 1.048 13 V CA 1.325 63.651 62.300 0.043 0.000 1.049 13 V CB -0.267 31.585 31.823 0.049 0.000 0.672 13 V HN 0.288 nan 8.190 nan 0.000 0.457 14 L N 0.036 121.291 121.223 0.053 0.000 2.558 14 L HA 0.193 4.533 4.340 -0.000 0.000 0.225 14 L C 1.073 177.965 176.870 0.037 0.000 1.128 14 L CA 0.960 55.830 54.840 0.051 0.000 0.868 14 L CB -0.311 41.788 42.059 0.067 0.000 1.006 14 L HN 0.447 nan 8.230 nan 0.000 0.454 15 D N 1.299 121.718 120.400 0.032 0.000 2.812 15 D HA -0.164 4.476 4.640 -0.000 0.000 0.237 15 D C -0.958 175.354 176.300 0.021 0.000 1.162 15 D CA 0.224 54.238 54.000 0.023 0.000 0.740 15 D CB -0.426 40.386 40.800 0.020 0.000 1.000 15 D HN 0.033 nan 8.370 nan 0.000 0.416 16 V N -0.267 119.660 119.914 0.021 0.000 3.216 16 V HA 0.672 4.792 4.120 -0.000 0.000 0.302 16 V C 1.105 177.205 176.094 0.009 0.000 1.286 16 V CA -0.552 61.758 62.300 0.016 0.000 1.048 16 V CB 1.949 33.785 31.823 0.021 0.000 1.081 16 V HN 0.328 nan 8.190 nan 0.000 0.442 17 G N 0.424 109.226 108.800 0.004 0.000 2.441 17 G HA2 0.251 4.211 3.960 -0.000 0.000 0.243 17 G HA3 0.251 4.211 3.960 -0.000 0.000 0.243 17 G C 0.580 175.472 174.900 -0.012 0.000 1.281 17 G CA -0.154 44.945 45.100 -0.003 0.000 0.854 17 G HN 0.846 nan 8.290 nan 0.000 0.560 18 K N 1.359 121.746 120.400 -0.022 0.000 2.113 18 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 18 K C 1.946 178.507 176.600 -0.064 0.000 1.047 18 K CA 1.336 57.595 56.287 -0.047 0.000 0.928 18 K CB -0.002 32.469 32.500 -0.049 0.000 0.716 18 K HN 0.461 nan 8.250 nan 0.000 0.446 19 N N 0.814 119.489 118.700 -0.041 0.000 2.519 19 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 19 N C 1.162 176.658 175.510 -0.024 0.000 1.062 19 N CA 0.834 53.862 53.050 -0.037 0.000 0.910 19 N CB 0.106 38.580 38.487 -0.021 0.000 0.958 19 N HN 0.257 nan 8.380 nan 0.000 0.445 20 R N 0.360 120.850 120.500 -0.016 0.000 2.334 20 R HA 0.104 4.444 4.340 -0.000 0.000 0.212 20 R C 0.542 176.858 176.300 0.027 0.000 0.897 20 R CA -0.124 55.981 56.100 0.009 0.000 1.056 20 R CB 0.657 30.964 30.300 0.012 0.000 1.046 20 R HN -0.012 nan 8.270 nan 0.000 0.513 21 V N -0.676 119.226 119.914 -0.020 0.000 2.686 21 V HA 0.263 4.383 4.120 -0.000 0.000 0.295 21 V C -0.949 175.138 176.094 -0.012 0.000 1.055 21 V CA -0.673 61.621 62.300 -0.010 0.000 1.050 21 V CB 0.989 32.755 31.823 -0.096 0.000 0.984 21 V HN 0.297 nan 8.190 nan 0.000 0.482 22 W N 6.761 128.020 121.300 -0.068 0.000 2.532 22 W HA 0.724 5.384 4.660 0.000 0.000 0.321 22 W C -1.677 174.966 176.519 0.206 0.000 1.037 22 W CA -1.215 56.122 57.345 -0.013 0.000 1.220 22 W CB 1.772 31.247 29.460 0.026 0.000 1.361 22 W HN 0.528 nan 8.180 nan 0.000 0.468 23 F N 5.917 125.488 119.950 -0.631 0.000 2.426 23 F HA 0.205 4.732 4.527 -0.000 0.000 0.348 23 F C 0.661 175.719 175.800 -1.236 0.000 1.124 23 F CA -1.780 55.824 58.000 -0.660 0.000 1.008 23 F CB 0.804 39.591 39.000 -0.355 0.000 1.139 23 F HN 0.335 nan 8.300 nan 0.000 0.452 24 N N 5.635 123.720 118.700 -1.026 0.000 2.411 24 N HA -0.010 4.730 4.740 -0.000 0.000 0.265 24 N C -1.766 173.501 175.510 -0.406 0.000 1.266 24 N CA -0.833 51.680 53.050 -0.895 0.000 0.889 24 N CB 1.216 39.547 38.487 -0.260 0.000 1.069 24 N HN 0.220 nan 8.380 nan 0.000 0.476 25 P HA -0.122 nan 4.420 nan 0.000 0.217 25 P C 0.134 177.389 177.300 -0.075 0.000 1.148 25 P CA 1.403 64.425 63.100 -0.130 0.000 0.828 25 P CB 0.244 31.916 31.700 -0.046 0.000 0.783 26 E N -1.146 119.023 120.200 -0.052 0.000 2.489 26 E HA 0.049 4.399 4.350 -0.000 0.000 0.193 26 E C 0.760 177.333 176.600 -0.045 0.000 1.057 26 E CA 0.161 56.545 56.400 -0.028 0.000 0.866 26 E CB -0.009 29.695 29.700 0.006 0.000 0.916 26 E HN 0.270 nan 8.360 nan 0.000 0.500 27 R N 0.332 120.783 120.500 -0.082 0.000 2.698 27 R HA 0.157 4.497 4.340 -0.000 0.000 0.422 27 R C 0.815 177.039 176.300 -0.126 0.000 1.073 27 R CA -0.033 56.011 56.100 -0.093 0.000 1.054 27 R CB 0.415 30.658 30.300 -0.095 0.000 1.373 27 R HN 0.120 nan 8.270 nan 0.000 0.593 28 Q N 0.049 119.786 119.800 -0.104 0.000 2.170 28 Q HA -0.096 4.244 4.340 -0.000 0.000 0.203 28 Q C 2.008 177.951 176.000 -0.094 0.000 0.976 28 Q CA 1.701 57.443 55.803 -0.101 0.000 0.858 28 Q CB 0.043 28.745 28.738 -0.060 0.000 0.907 28 Q HN 0.472 nan 8.270 nan 0.000 0.433 29 G N 1.383 110.139 108.800 -0.074 0.000 2.421 29 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 29 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 29 G C 1.010 175.866 174.900 -0.074 0.000 1.171 29 G CA 1.030 46.093 45.100 -0.062 0.000 0.775 29 G HN 0.250 nan 8.290 nan 0.000 0.543 30 D N 0.620 120.969 120.400 -0.086 0.000 2.123 30 D HA -0.035 4.605 4.640 -0.000 0.000 0.200 30 D C 2.594 178.817 176.300 -0.129 0.000 0.976 30 D CA 0.454 54.400 54.000 -0.091 0.000 0.831 30 D CB -0.044 40.707 40.800 -0.081 0.000 0.974 30 D HN 0.361 nan 8.370 nan 0.000 0.469 31 I N 1.543 121.999 120.570 -0.191 0.000 2.286 31 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 31 I C 2.544 178.538 176.117 -0.205 0.000 1.115 31 I CA 0.745 61.871 61.300 -0.289 0.000 1.392 31 I CB -0.226 37.466 38.000 -0.514 0.000 1.065 31 I HN -0.098 nan 8.210 nan 0.000 0.418 32 A N 0.357 123.093 122.820 -0.140 0.000 1.972 32 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 32 A C 1.863 179.408 177.584 -0.066 0.000 1.169 32 A CA 1.760 53.747 52.037 -0.084 0.000 0.635 32 A CB -0.418 18.546 19.000 -0.060 0.000 0.810 32 A HN 0.365 nan 8.150 nan 0.000 0.446 33 D N 0.155 120.513 120.400 -0.070 0.000 2.323 33 D HA 0.157 4.797 4.640 -0.000 0.000 0.209 33 D C 0.918 177.187 176.300 -0.053 0.000 0.973 33 D CA 0.837 54.806 54.000 -0.052 0.000 0.874 33 D CB -0.234 40.538 40.800 -0.047 0.000 0.930 33 D HN 0.385 nan 8.370 nan 0.000 0.521 34 A N 1.430 124.206 122.820 -0.074 0.000 2.473 34 A HA 0.091 4.411 4.320 -0.000 0.000 0.282 34 A C 1.137 178.694 177.584 -0.045 0.000 1.163 34 A CA -0.026 51.970 52.037 -0.068 0.000 0.827 34 A CB -0.110 18.828 19.000 -0.104 0.000 1.098 34 A HN -0.017 nan 8.150 nan 0.000 0.515 35 I N 1.958 122.511 120.570 -0.029 0.000 2.729 35 I HA 0.004 4.174 4.170 -0.000 0.000 0.256 35 I C 1.752 177.864 176.117 -0.009 0.000 1.115 35 I CA 1.632 62.922 61.300 -0.017 0.000 1.446 35 I CB -1.298 36.694 38.000 -0.013 0.000 1.176 35 I HN 0.677 nan 8.210 nan 0.000 0.446 36 T N -1.412 113.136 114.554 -0.010 0.000 2.881 36 T HA 0.331 4.681 4.350 -0.000 0.000 0.278 36 T C 1.179 175.878 174.700 -0.000 0.000 0.982 36 T CA -0.476 61.622 62.100 -0.003 0.000 0.989 36 T CB 1.741 70.607 68.868 -0.003 0.000 1.058 36 T HN 0.010 nan 8.240 nan 0.000 0.529 37 R N -0.071 120.433 120.500 0.006 0.000 2.120 37 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 37 R C 2.379 178.684 176.300 0.008 0.000 1.123 37 R CA 1.361 57.468 56.100 0.012 0.000 0.975 37 R CB -0.301 30.008 30.300 0.015 0.000 0.866 37 R HN 0.788 nan 8.270 nan 0.000 0.446 38 E N 0.826 121.028 120.200 0.003 0.000 2.106 38 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 38 E C 1.161 177.759 176.600 -0.004 0.000 0.984 38 E CA 1.403 57.804 56.400 0.001 0.000 0.806 38 E CB -0.056 29.644 29.700 0.000 0.000 0.750 38 E HN 0.180 nan 8.360 nan 0.000 0.458 39 D N -0.639 119.755 120.400 -0.011 0.000 2.178 39 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 39 D C 1.848 178.130 176.300 -0.029 0.000 0.980 39 D CA 0.914 54.901 54.000 -0.022 0.000 0.842 39 D CB 0.099 40.881 40.800 -0.030 0.000 0.948 39 D HN 0.138 nan 8.370 nan 0.000 0.472 40 V N 1.010 120.913 119.914 -0.018 0.000 2.407 40 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 40 V C 2.438 178.534 176.094 0.004 0.000 1.041 40 V CA 1.209 63.500 62.300 -0.014 0.000 1.040 40 V CB -0.286 31.546 31.823 0.014 0.000 0.671 40 V HN 0.103 nan 8.190 nan 0.000 0.455 41 R N -0.045 120.462 120.500 0.012 0.000 2.096 41 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 41 R C 2.320 178.628 176.300 0.013 0.000 1.127 41 R CA 1.672 57.783 56.100 0.018 0.000 0.968 41 R CB -0.292 30.017 30.300 0.016 0.000 0.861 41 R HN 0.605 nan 8.270 nan 0.000 0.440 42 E N 1.060 121.261 120.200 0.002 0.000 2.038 42 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 42 E C 1.964 178.562 176.600 -0.003 0.000 1.000 42 E CA 1.057 57.456 56.400 -0.002 0.000 0.803 42 E CB -0.005 29.688 29.700 -0.010 0.000 0.750 42 E HN 0.256 nan 8.360 nan 0.000 0.448 43 L N 0.240 121.453 121.223 -0.016 0.000 2.191 43 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 43 L C 2.368 179.247 176.870 0.014 0.000 1.103 43 L CA 0.320 55.146 54.840 -0.023 0.000 0.769 43 L CB -0.112 41.900 42.059 -0.078 0.000 0.908 43 L HN 0.111 nan 8.230 nan 0.000 0.438 44 V N -0.400 119.533 119.914 0.031 0.000 2.307 44 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 44 V C 2.038 178.165 176.094 0.056 0.000 1.045 44 V CA 1.827 64.164 62.300 0.062 0.000 1.024 44 V CB -0.426 31.434 31.823 0.062 0.000 0.651 44 V HN 0.446 nan 8.190 nan 0.000 0.449 45 D N -0.136 120.286 120.400 0.037 0.000 2.178 45 D HA -0.154 4.486 4.640 -0.000 0.000 0.202 45 D C 2.094 178.414 176.300 0.033 0.000 0.974 45 D CA 1.029 55.048 54.000 0.031 0.000 0.841 45 D CB -0.131 40.682 40.800 0.021 0.000 0.953 45 D HN 0.555 nan 8.370 nan 0.000 0.478 46 E N -0.182 120.037 120.200 0.032 0.000 2.338 46 E HA 0.023 4.373 4.350 -0.000 0.000 0.197 46 E C 1.345 177.979 176.600 0.057 0.000 1.007 46 E CA 0.528 56.948 56.400 0.033 0.000 0.849 46 E CB 0.119 29.831 29.700 0.021 0.000 0.774 46 E HN 0.333 nan 8.360 nan 0.000 0.506 47 G N 0.426 109.273 108.800 0.078 0.000 2.176 47 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.253 47 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.253 47 G C 1.068 176.093 174.900 0.208 0.000 0.979 47 G CA 0.412 45.585 45.100 0.122 0.000 0.641 47 G HN 0.428 nan 8.290 nan 0.000 0.530 48 A N -0.629 122.278 122.820 0.144 0.000 2.015 48 A HA 0.497 4.817 4.320 -0.000 0.000 0.219 48 A C 1.140 178.817 177.584 0.155 0.000 1.163 48 A CA 1.400 53.508 52.037 0.119 0.000 0.646 48 A CB -0.017 18.979 19.000 -0.007 0.000 0.806 48 A HN 0.848 nan 8.150 nan 0.000 0.448 49 I N -0.238 120.449 120.570 0.195 0.000 2.436 49 I HA 0.341 4.511 4.170 -0.000 0.000 0.289 49 I C -0.646 175.677 176.117 0.343 0.000 1.010 49 I CA -0.349 61.131 61.300 0.300 0.000 1.098 49 I CB 1.815 39.932 38.000 0.195 0.000 1.266 49 I HN 0.302 nan 8.210 nan 0.000 0.434 50 Q N 3.850 123.929 119.800 0.466 0.000 2.605 50 Q HA 0.811 5.151 4.340 -0.000 0.000 0.296 50 Q C -1.146 174.999 176.000 0.242 0.000 1.056 50 Q CA -1.078 54.901 55.803 0.294 0.000 0.778 50 Q CB 2.822 31.684 28.738 0.207 0.000 1.497 50 Q HN 0.717 nan 8.270 nan 0.000 0.443 51 A N 1.263 124.159 122.820 0.126 0.000 2.287 51 A HA 0.518 4.838 4.320 -0.000 0.000 0.317 51 A C -0.830 176.776 177.584 0.038 0.000 1.220 51 A CA -0.501 51.587 52.037 0.086 0.000 0.835 51 A CB 0.755 19.790 19.000 0.059 0.000 1.180 51 A HN 0.544 nan 8.150 nan 0.000 0.500 52 K N 1.787 122.210 120.400 0.039 0.000 2.355 52 K HA 0.155 4.475 4.320 -0.000 0.000 0.270 52 K C -0.354 176.241 176.600 -0.008 0.000 1.003 52 K CA 0.056 56.340 56.287 -0.005 0.000 0.957 52 K CB 0.379 32.888 32.500 0.015 0.000 0.939 52 K HN 0.722 nan 8.250 nan 0.000 0.482 53 D N 2.560 122.946 120.400 -0.024 0.000 2.341 53 D HA 0.034 4.674 4.640 -0.000 0.000 0.245 53 D C -0.226 176.068 176.300 -0.010 0.000 1.106 53 D CA 0.029 54.019 54.000 -0.017 0.000 0.905 53 D CB 0.917 41.703 40.800 -0.024 0.000 1.202 53 D HN 0.435 nan 8.370 nan 0.000 0.426 54 K N 0.153 120.549 120.400 -0.006 0.000 2.098 54 K HA 0.363 4.683 4.320 -0.000 0.000 0.261 54 K C 0.102 176.698 176.600 -0.006 0.000 0.987 54 K CA -0.885 55.399 56.287 -0.004 0.000 0.916 54 K CB 1.560 34.060 32.500 -0.001 0.000 1.039 54 K HN 0.274 nan 8.250 nan 0.000 0.455 55 K N 0.054 120.451 120.400 -0.005 0.000 2.090 55 K HA 0.524 4.844 4.320 -0.000 0.000 0.249 55 K C -0.460 176.138 176.600 -0.003 0.000 0.995 55 K CA -0.934 55.350 56.287 -0.005 0.000 0.914 55 K CB 1.491 33.989 32.500 -0.005 0.000 1.057 55 K HN 0.734 nan 8.250 nan 0.000 0.462 56 G N 1.192 109.990 108.800 -0.004 0.000 2.662 56 G HA2 0.239 4.199 3.960 -0.000 0.000 0.302 56 G HA3 0.239 4.199 3.960 -0.000 0.000 0.302 56 G C -1.364 173.535 174.900 -0.002 0.000 1.389 56 G CA -0.949 44.150 45.100 -0.002 0.000 0.998 56 G HN 0.580 nan 8.290 nan 0.000 0.502 57 N N 0.801 119.501 118.700 -0.001 0.000 2.458 57 N HA 0.206 4.946 4.740 -0.000 0.000 0.258 57 N C 0.636 176.145 175.510 -0.001 0.000 1.219 57 N CA 0.191 53.240 53.050 -0.000 0.000 0.902 57 N CB 0.954 39.442 38.487 0.001 0.000 1.076 57 N HN 0.359 nan 8.380 nan 0.000 0.455 58 S N 1.697 117.397 115.700 -0.001 0.000 2.562 58 S HA 0.155 4.625 4.470 -0.000 0.000 0.281 58 S C 1.190 175.790 174.600 0.000 0.000 1.333 58 S CA -0.234 57.966 58.200 -0.001 0.000 1.052 58 S CB 0.973 64.172 63.200 -0.001 0.000 0.884 58 S HN 0.441 nan 8.310 nan 0.000 0.506 59 R N 1.183 121.683 120.500 0.001 0.000 2.543 59 R HA 0.160 4.500 4.340 -0.000 0.000 0.323 59 R C 1.941 178.243 176.300 0.002 0.000 1.002 59 R CA -0.029 56.072 56.100 0.002 0.000 1.106 59 R CB 0.142 30.443 30.300 0.002 0.000 1.280 59 R HN 0.796 nan 8.270 nan 0.000 0.549 60 G N 1.440 110.240 108.800 0.001 0.000 2.459 60 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 60 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 60 G C 1.384 176.285 174.900 0.003 0.000 1.183 60 G CA 0.389 45.490 45.100 0.001 0.000 0.776 60 G HN 0.225 nan 8.290 nan 0.000 0.552 61 R N 0.632 121.134 120.500 0.003 0.000 2.127 61 R HA 0.023 4.363 4.340 -0.000 0.000 0.238 61 R C 2.943 179.248 176.300 0.008 0.000 1.134 61 R CA 1.074 57.178 56.100 0.006 0.000 0.975 61 R CB -0.354 29.949 30.300 0.005 0.000 0.865 61 R HN 0.368 nan 8.270 nan 0.000 0.447 62 A N 1.321 124.145 122.820 0.007 0.000 1.898 62 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 62 A C 2.097 179.687 177.584 0.010 0.000 1.181 62 A CA 1.081 53.124 52.037 0.009 0.000 0.620 62 A CB -0.289 18.716 19.000 0.008 0.000 0.819 62 A HN 0.194 nan 8.150 nan 0.000 0.442 63 R N -0.297 120.208 120.500 0.007 0.000 2.081 63 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 63 R C 2.167 178.473 176.300 0.008 0.000 1.131 63 R CA 1.592 57.696 56.100 0.007 0.000 0.960 63 R CB -0.316 29.986 30.300 0.003 0.000 0.856 63 R HN 0.661 nan 8.270 nan 0.000 0.436 64 E N 0.154 120.359 120.200 0.008 0.000 2.077 64 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 64 E C 2.112 178.724 176.600 0.021 0.000 0.989 64 E CA 0.956 57.362 56.400 0.010 0.000 0.800 64 E CB -0.059 29.646 29.700 0.009 0.000 0.746 64 E HN 0.225 nan 8.360 nan 0.000 0.452 65 R N 0.964 121.478 120.500 0.023 0.000 2.096 65 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 65 R C 2.173 178.495 176.300 0.036 0.000 1.127 65 R CA 1.490 57.610 56.100 0.032 0.000 0.968 65 R CB 0.014 30.330 30.300 0.026 0.000 0.861 65 R HN 0.181 nan 8.270 nan 0.000 0.440 66 Q N 0.103 119.918 119.800 0.027 0.000 2.124 66 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 66 Q C 1.993 178.012 176.000 0.031 0.000 0.977 66 Q CA 1.839 57.657 55.803 0.026 0.000 0.850 66 Q CB 0.110 28.858 28.738 0.017 0.000 0.901 66 Q HN 0.328 nan 8.270 nan 0.000 0.429 67 K N 0.294 120.710 120.400 0.027 0.000 2.025 67 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 67 K C 2.048 178.680 176.600 0.053 0.000 1.049 67 K CA 0.879 57.181 56.287 0.025 0.000 0.933 67 K CB 0.033 32.534 32.500 0.000 0.000 0.714 67 K HN 0.010 nan 8.250 nan 0.000 0.438 68 K N 0.983 121.424 120.400 0.068 0.000 2.032 68 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 68 K C 2.157 178.835 176.600 0.131 0.000 1.048 68 K CA 1.456 57.820 56.287 0.128 0.000 0.927 68 K CB -0.265 32.324 32.500 0.147 0.000 0.712 68 K HN 0.181 nan 8.250 nan 0.000 0.441 69 R N 0.296 120.851 120.500 0.091 0.000 2.092 69 R HA -0.015 4.325 4.340 -0.000 0.000 0.231 69 R C 2.365 178.690 176.300 0.041 0.000 1.119 69 R CA 1.025 57.165 56.100 0.067 0.000 0.970 69 R CB -0.301 30.030 30.300 0.051 0.000 0.864 69 R HN 0.193 nan 8.270 nan 0.000 0.440 70 A N 0.108 122.957 122.820 0.048 0.000 1.969 70 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 70 A C 1.701 179.312 177.584 0.045 0.000 1.169 70 A CA 0.922 52.982 52.037 0.038 0.000 0.635 70 A CB -0.456 18.570 19.000 0.043 0.000 0.810 70 A HN 0.414 nan 8.150 nan 0.000 0.445 71 Y N 0.086 120.322 120.300 -0.108 0.000 2.529 71 Y HA 0.297 4.847 4.550 -0.000 0.000 0.290 71 Y C 1.551 177.291 175.900 -0.267 0.000 1.177 71 Y CA 0.318 58.300 58.100 -0.197 0.000 1.305 71 Y CB -0.220 38.079 38.460 -0.270 0.000 1.047 71 Y HN 0.462 nan 8.280 nan 0.000 0.522 72 G N -0.324 108.378 108.800 -0.165 0.000 2.141 72 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.231 72 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.231 72 G C -0.073 174.851 174.900 0.040 0.000 0.984 72 G CA 0.224 45.244 45.100 -0.133 0.000 0.660 72 G HN 0.432 nan 8.290 nan 0.000 0.525 73 H N -0.504 118.595 119.070 0.048 0.000 2.559 73 H HA 0.621 5.177 4.556 -0.000 0.000 0.343 73 H C 1.253 176.606 175.328 0.042 0.000 1.209 73 H CA 0.069 56.151 56.048 0.058 0.000 1.287 73 H CB 0.630 30.459 29.762 0.111 0.000 1.650 73 H HN 0.348 nan 8.280 nan 0.000 0.567 74 Q N -0.162 119.732 119.800 0.157 0.000 2.487 74 Q HA -0.195 4.145 4.340 -0.000 0.000 0.279 74 Q C -0.429 175.608 176.000 0.061 0.000 1.228 74 Q CA 0.764 56.616 55.803 0.082 0.000 0.873 74 Q CB -0.855 27.933 28.738 0.084 0.000 1.260 74 Q HN 0.561 nan 8.270 nan 0.000 0.471 75 K N -0.999 119.436 120.400 0.058 0.000 2.761 75 K HA 0.223 4.543 4.320 -0.000 0.000 0.196 75 K C 0.521 177.138 176.600 0.028 0.000 1.134 75 K CA 0.225 56.535 56.287 0.039 0.000 1.082 75 K CB 1.180 33.703 32.500 0.039 0.000 0.768 75 K HN 0.247 nan 8.250 nan 0.000 0.475 76 G N 0.384 109.199 108.800 0.024 0.000 2.651 76 G HA2 0.257 4.217 3.960 -0.000 0.000 0.260 76 G HA3 0.257 4.217 3.960 -0.000 0.000 0.260 76 G C 1.143 176.049 174.900 0.011 0.000 1.216 76 G CA 0.094 45.203 45.100 0.014 0.000 0.913 76 G HN 0.150 nan 8.290 nan 0.000 0.535 77 A N -0.178 122.646 122.820 0.007 0.000 1.958 77 A HA -0.044 4.276 4.320 -0.000 0.000 0.221 77 A C 2.508 180.096 177.584 0.005 0.000 1.178 77 A CA 2.445 54.485 52.037 0.006 0.000 0.642 77 A CB -0.976 18.026 19.000 0.003 0.000 0.816 77 A HN 1.239 nan 8.150 nan 0.000 0.453 78 G N -1.839 106.964 108.800 0.005 0.000 2.776 78 G HA2 0.126 4.086 3.960 -0.000 0.000 0.209 78 G HA3 0.126 4.086 3.960 -0.000 0.000 0.209 78 G C 1.209 176.113 174.900 0.006 0.000 1.145 78 G CA 1.023 46.125 45.100 0.004 0.000 0.791 78 G HN 0.490 nan 8.290 nan 0.000 0.530 79 S N -0.614 115.091 115.700 0.009 0.000 2.559 79 S HA 0.245 4.715 4.470 -0.000 0.000 0.226 79 S C 0.902 175.509 174.600 0.011 0.000 1.000 79 S CA -0.495 57.712 58.200 0.012 0.000 0.948 79 S CB 0.584 63.794 63.200 0.017 0.000 0.870 79 S HN 0.332 nan 8.310 nan 0.000 0.497 80 R N 0.888 121.394 120.500 0.010 0.000 2.404 80 R HA 0.457 4.797 4.340 -0.000 0.000 0.291 80 R C 0.427 176.731 176.300 0.007 0.000 1.025 80 R CA -0.303 55.803 56.100 0.009 0.000 0.991 80 R CB 0.751 31.056 30.300 0.009 0.000 1.053 80 R HN -0.123 nan 8.270 nan 0.000 0.479 81 K N 0.449 120.853 120.400 0.007 0.000 2.443 81 K HA 0.206 4.526 4.320 -0.000 0.000 0.200 81 K C 0.518 177.121 176.600 0.005 0.000 1.278 81 K CA 0.373 56.663 56.287 0.006 0.000 0.925 81 K CB 0.855 33.358 32.500 0.006 0.000 1.225 81 K HN 0.706 nan 8.250 nan 0.000 0.514 82 G N 0.746 109.549 108.800 0.006 0.000 2.476 82 G HA2 0.289 4.249 3.960 -0.000 0.000 0.286 82 G HA3 0.289 4.249 3.960 -0.000 0.000 0.286 82 G C -0.799 174.104 174.900 0.005 0.000 1.177 82 G CA -0.326 44.778 45.100 0.005 0.000 0.870 82 G HN 0.012 nan 8.290 nan 0.000 0.528 83 K N 0.094 120.497 120.400 0.004 0.000 2.276 83 K HA 0.408 4.728 4.320 -0.000 0.000 0.259 83 K C 1.507 178.110 176.600 0.004 0.000 1.001 83 K CA 0.575 56.864 56.287 0.003 0.000 0.927 83 K CB 0.829 33.330 32.500 0.002 0.000 0.969 83 K HN 0.386 nan 8.250 nan 0.000 0.490 84 A N 2.590 125.412 122.820 0.004 0.000 1.892 84 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 84 A C 2.020 179.608 177.584 0.007 0.000 1.188 84 A CA 2.274 54.315 52.037 0.005 0.000 0.631 84 A CB -1.453 17.549 19.000 0.004 0.000 0.822 84 A HN 0.873 nan 8.150 nan 0.000 0.447 85 G N -1.275 107.528 108.800 0.006 0.000 2.498 85 G HA2 0.101 4.061 3.960 -0.000 0.000 0.219 85 G HA3 0.101 4.061 3.960 -0.000 0.000 0.219 85 G C 1.451 176.356 174.900 0.009 0.000 1.119 85 G CA 1.263 46.367 45.100 0.007 0.000 0.766 85 G HN 0.830 nan 8.290 nan 0.000 0.552 86 A N 0.419 123.243 122.820 0.007 0.000 1.984 86 A HA 0.245 4.565 4.320 -0.000 0.000 0.214 86 A C 2.367 179.957 177.584 0.009 0.000 1.173 86 A CA 0.738 52.779 52.037 0.008 0.000 0.673 86 A CB -0.121 18.883 19.000 0.006 0.000 0.830 86 A HN 0.302 nan 8.150 nan 0.000 0.453 87 R N -1.043 119.463 120.500 0.009 0.000 2.115 87 R HA 0.028 4.367 4.340 -0.000 0.000 0.226 87 R C 0.776 177.083 176.300 0.012 0.000 1.100 87 R CA 1.137 57.242 56.100 0.010 0.000 0.980 87 R CB 0.073 30.379 30.300 0.009 0.000 0.875 87 R HN 0.601 nan 8.270 nan 0.000 0.445 88 Q N 0.687 120.495 119.800 0.013 0.000 2.269 88 Q HA 0.118 4.458 4.340 -0.000 0.000 0.263 88 Q C -1.527 174.485 176.000 0.021 0.000 0.983 88 Q CA -0.484 55.329 55.803 0.017 0.000 0.777 88 Q CB 1.368 30.116 28.738 0.017 0.000 1.273 88 Q HN 0.026 nan 8.270 nan 0.000 0.440 89 N N 2.113 120.827 118.700 0.024 0.000 2.438 89 N HA -0.039 4.701 4.740 -0.000 0.000 0.267 89 N C 0.846 176.381 175.510 0.042 0.000 1.222 89 N CA 0.738 53.805 53.050 0.028 0.000 0.930 89 N CB 1.103 39.607 38.487 0.029 0.000 1.083 89 N HN 0.804 nan 8.380 nan 0.000 0.476 90 S N 4.294 120.018 115.700 0.039 0.000 2.370 90 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 90 S C 1.722 176.380 174.600 0.096 0.000 1.033 90 S CA 0.960 59.193 58.200 0.055 0.000 1.011 90 S CB -0.172 63.044 63.200 0.028 0.000 0.852 90 S HN 0.717 nan 8.310 nan 0.000 0.457 91 K N 1.155 121.605 120.400 0.082 0.000 2.097 91 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 91 K C 2.278 178.986 176.600 0.179 0.000 1.049 91 K CA 1.539 57.906 56.287 0.133 0.000 0.933 91 K CB -0.228 32.322 32.500 0.083 0.000 0.717 91 K HN 0.568 nan 8.250 nan 0.000 0.442 92 E N 0.365 120.629 120.200 0.106 0.000 2.106 92 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 92 E C 1.477 178.119 176.600 0.071 0.000 0.984 92 E CA 1.522 57.968 56.400 0.077 0.000 0.806 92 E CB 0.042 29.770 29.700 0.047 0.000 0.750 92 E HN 0.318 nan 8.360 nan 0.000 0.458 93 D N -0.401 120.053 120.400 0.089 0.000 2.149 93 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 93 D C 1.542 177.903 176.300 0.103 0.000 0.972 93 D CA 0.991 55.036 54.000 0.076 0.000 0.835 93 D CB -0.201 40.646 40.800 0.078 0.000 0.966 93 D HN 0.371 nan 8.370 nan 0.000 0.476 94 W N 1.655 122.948 121.300 -0.012 0.000 2.388 94 W HA -0.121 4.539 4.660 -0.000 0.000 0.294 94 W C 1.330 177.840 176.519 -0.015 0.000 1.212 94 W CA 1.065 58.400 57.345 -0.017 0.000 1.271 94 W CB -0.118 29.329 29.460 -0.022 0.000 1.126 94 W HN 0.044 nan 8.180 nan 0.000 0.535 95 E N 0.418 120.537 120.200 -0.134 0.000 2.110 95 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 95 E C 2.380 178.829 176.600 -0.252 0.000 0.988 95 E CA 1.668 57.917 56.400 -0.251 0.000 0.804 95 E CB -0.513 29.166 29.700 -0.034 0.000 0.745 95 E HN 0.087 nan 8.360 nan 0.000 0.458 96 S N 0.560 116.173 115.700 -0.144 0.000 2.348 96 S HA -0.168 4.302 4.470 -0.000 0.000 0.221 96 S C 1.992 176.495 174.600 -0.162 0.000 1.033 96 S CA 1.153 59.285 58.200 -0.113 0.000 1.010 96 S CB -0.001 63.167 63.200 -0.054 0.000 0.891 96 S HN 0.131 nan 8.310 nan 0.000 0.442 97 R N 0.193 120.581 120.500 -0.186 0.000 2.070 97 R HA -0.018 4.322 4.340 -0.000 0.000 0.233 97 R C 2.306 178.412 176.300 -0.322 0.000 1.137 97 R CA 1.618 57.600 56.100 -0.196 0.000 0.945 97 R CB -0.556 29.670 30.300 -0.123 0.000 0.845 97 R HN 0.377 nan 8.270 nan 0.000 0.430 98 I N 1.332 121.518 120.570 -0.641 0.000 2.264 98 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 98 I C 2.023 177.900 176.117 -0.399 0.000 1.111 98 I CA 1.551 62.410 61.300 -0.735 0.000 1.382 98 I CB -0.454 36.685 38.000 -1.433 0.000 1.060 98 I HN 0.172 nan 8.210 nan 0.000 0.418 99 R N 0.059 120.370 120.500 -0.316 0.000 2.092 99 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 99 R C 2.283 178.517 176.300 -0.111 0.000 1.119 99 R CA 1.361 57.360 56.100 -0.167 0.000 0.970 99 R CB -0.301 29.923 30.300 -0.126 0.000 0.864 99 R HN 0.393 nan 8.270 nan 0.000 0.440 100 A N 0.924 123.672 122.820 -0.120 0.000 1.933 100 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 100 A C 1.984 179.530 177.584 -0.064 0.000 1.175 100 A CA 1.213 53.204 52.037 -0.076 0.000 0.628 100 A CB -0.304 18.653 19.000 -0.072 0.000 0.814 100 A HN 0.321 nan 8.150 nan 0.000 0.444 101 Q N -0.891 118.854 119.800 -0.091 0.000 2.123 101 Q HA -0.088 4.252 4.340 -0.000 0.000 0.199 101 Q C 2.343 178.324 176.000 -0.032 0.000 0.966 101 Q CA 1.258 57.021 55.803 -0.067 0.000 0.845 101 Q CB -0.104 28.593 28.738 -0.068 0.000 0.907 101 Q HN 0.613 nan 8.270 nan 0.000 0.439 102 R N -0.349 120.130 120.500 -0.035 0.000 2.092 102 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 102 R C 2.284 178.655 176.300 0.117 0.000 1.119 102 R CA 1.517 57.662 56.100 0.074 0.000 0.970 102 R CB -0.187 30.161 30.300 0.080 0.000 0.864 102 R HN 0.167 nan 8.270 nan 0.000 0.440 103 T N 1.058 115.643 114.554 0.051 0.000 2.746 103 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 103 T C 1.652 176.384 174.700 0.053 0.000 1.039 103 T CA 1.473 63.603 62.100 0.049 0.000 1.142 103 T CB -0.084 68.792 68.868 0.014 0.000 0.866 103 T HN 0.076 nan 8.240 nan 0.000 0.444 104 K N 1.478 121.897 120.400 0.032 0.000 1.991 104 K HA 0.046 4.366 4.320 -0.000 0.000 0.212 104 K C 2.049 178.688 176.600 0.065 0.000 1.049 104 K CA 1.399 57.701 56.287 0.025 0.000 0.932 104 K CB -0.874 31.620 32.500 -0.010 0.000 0.717 104 K HN 0.291 nan 8.250 nan 0.000 0.441 105 L N 0.258 121.543 121.223 0.104 0.000 2.187 105 L HA -0.133 4.207 4.340 -0.000 0.000 0.213 105 L C 2.743 179.816 176.870 0.337 0.000 1.100 105 L CA 1.355 56.318 54.840 0.205 0.000 0.765 105 L CB -0.368 41.806 42.059 0.190 0.000 0.904 105 L HN 0.270 nan 8.230 nan 0.000 0.437 106 R N 0.341 120.999 120.500 0.263 0.000 2.119 106 R HA -0.116 4.224 4.340 -0.000 0.000 0.222 106 R C 2.036 178.361 176.300 0.042 0.000 1.088 106 R CA 1.011 57.203 56.100 0.154 0.000 0.984 106 R CB 0.110 30.483 30.300 0.122 0.000 0.884 106 R HN 0.426 nan 8.270 nan 0.000 0.447 107 E N 0.436 120.665 120.200 0.049 0.000 2.107 107 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 107 E C 2.020 178.628 176.600 0.014 0.000 0.982 107 E CA 0.927 57.337 56.400 0.017 0.000 0.809 107 E CB -0.000 29.709 29.700 0.016 0.000 0.756 107 E HN 0.326 nan 8.360 nan 0.000 0.459 108 L N 0.719 121.965 121.223 0.038 0.000 2.131 108 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 108 L C 2.729 179.612 176.870 0.022 0.000 1.092 108 L CA 0.985 55.846 54.840 0.035 0.000 0.759 108 L CB -0.347 41.747 42.059 0.058 0.000 0.903 108 L HN 0.098 nan 8.230 nan 0.000 0.435 109 R N 0.249 120.752 120.500 0.006 0.000 2.062 109 R HA -0.133 4.207 4.340 -0.000 0.000 0.229 109 R C 1.777 178.024 176.300 -0.089 0.000 1.128 109 R CA 1.521 57.576 56.100 -0.075 0.000 0.960 109 R CB -0.013 30.114 30.300 -0.289 0.000 0.855 109 R HN 0.305 nan 8.270 nan 0.000 0.432 110 D N 0.322 120.670 120.400 -0.086 0.000 2.219 110 D HA -0.174 4.466 4.640 -0.000 0.000 0.205 110 D C 1.358 177.632 176.300 -0.042 0.000 0.970 110 D CA 0.971 54.929 54.000 -0.069 0.000 0.851 110 D CB -0.052 40.712 40.800 -0.060 0.000 0.943 110 D HN 0.484 nan 8.370 nan 0.000 0.488 111 E N 0.047 120.230 120.200 -0.029 0.000 2.511 111 E HA 0.006 4.356 4.350 -0.000 0.000 0.196 111 E C 1.259 177.850 176.600 -0.016 0.000 1.066 111 E CA 0.632 57.022 56.400 -0.018 0.000 0.871 111 E CB 0.007 29.701 29.700 -0.009 0.000 0.863 111 E HN 0.248 nan 8.360 nan 0.000 0.520 112 G N 0.067 108.855 108.800 -0.021 0.000 2.267 112 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.257 112 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.257 112 G C 1.140 176.037 174.900 -0.005 0.000 0.998 112 G CA 0.799 45.889 45.100 -0.016 0.000 0.620 112 G HN 0.387 nan 8.290 nan 0.000 0.529 113 T N 0.505 115.059 114.554 0.001 0.000 2.778 113 T HA 0.102 4.452 4.350 -0.000 0.000 0.269 113 T C 1.082 175.794 174.700 0.020 0.000 1.050 113 T CA 1.410 63.514 62.100 0.008 0.000 1.137 113 T CB 0.011 68.885 68.868 0.009 0.000 0.860 113 T HN 0.449 nan 8.240 nan 0.000 0.468 114 L N 1.312 122.555 121.223 0.032 0.000 2.365 114 L HA 0.439 4.779 4.340 -0.000 0.000 0.273 114 L C 0.193 177.093 176.870 0.050 0.000 1.000 114 L CA -0.978 53.898 54.840 0.060 0.000 0.819 114 L CB 2.024 44.154 42.059 0.118 0.000 1.284 114 L HN 0.056 nan 8.230 nan 0.000 0.418 115 S N -0.219 115.515 115.700 0.056 0.000 2.584 115 S HA 0.117 4.587 4.470 -0.000 0.000 0.273 115 S C 1.237 175.881 174.600 0.074 0.000 1.311 115 S CA -0.134 58.091 58.200 0.041 0.000 1.034 115 S CB 1.577 64.799 63.200 0.036 0.000 0.939 115 S HN 0.775 nan 8.310 nan 0.000 0.513 116 S N 2.373 118.093 115.700 0.033 0.000 2.413 116 S HA -0.257 4.213 4.470 -0.000 0.000 0.237 116 S C 1.921 176.610 174.600 0.149 0.000 1.044 116 S CA 1.714 59.945 58.200 0.052 0.000 1.024 116 S CB -1.557 61.639 63.200 -0.007 0.000 0.829 116 S HN 1.142 nan 8.310 nan 0.000 0.475 117 S N 1.921 117.682 115.700 0.102 0.000 2.387 117 S HA -0.108 4.362 4.470 -0.000 0.000 0.226 117 S C 2.035 176.706 174.600 0.119 0.000 1.026 117 S CA 0.810 59.070 58.200 0.100 0.000 0.972 117 S CB -0.683 62.556 63.200 0.066 0.000 0.814 117 S HN 0.729 nan 8.310 nan 0.000 0.477 118 Q N -0.139 119.734 119.800 0.122 0.000 2.123 118 Q HA -0.046 4.294 4.340 -0.000 0.000 0.199 118 Q C 1.971 178.066 176.000 0.158 0.000 0.966 118 Q CA 1.402 57.279 55.803 0.122 0.000 0.845 118 Q CB -0.478 28.320 28.738 0.099 0.000 0.907 118 Q HN 0.769 nan 8.270 nan 0.000 0.439 119 Y N 1.751 122.087 120.300 0.059 0.000 2.128 119 Y HA -0.277 4.273 4.550 -0.000 0.000 0.284 119 Y C 2.432 178.398 175.900 0.109 0.000 1.154 119 Y CA 1.755 59.897 58.100 0.070 0.000 1.149 119 Y CB -0.011 38.462 38.460 0.022 0.000 0.976 119 Y HN -0.113 nan 8.280 nan 0.000 0.505 120 R N 1.156 121.713 120.500 0.094 0.000 2.080 120 R HA -0.196 4.144 4.340 -0.000 0.000 0.236 120 R C 2.251 178.576 176.300 0.042 0.000 1.137 120 R CA 2.111 58.222 56.100 0.018 0.000 0.943 120 R CB -1.189 29.173 30.300 0.104 0.000 0.846 120 R HN 0.594 nan 8.270 nan 0.000 0.431 121 D N -0.331 120.117 120.400 0.079 0.000 2.123 121 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 121 D C 1.808 178.182 176.300 0.124 0.000 0.992 121 D CA 1.381 55.442 54.000 0.101 0.000 0.833 121 D CB 0.112 40.982 40.800 0.117 0.000 0.954 121 D HN 0.285 nan 8.370 nan 0.000 0.455 122 L N -0.425 120.873 121.223 0.125 0.000 2.072 122 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 122 L C 2.578 179.534 176.870 0.143 0.000 1.079 122 L CA 0.698 55.648 54.840 0.185 0.000 0.752 122 L CB -0.580 41.552 42.059 0.123 0.000 0.906 122 L HN 0.105 nan 8.230 nan 0.000 0.436 123 Y N 1.281 121.468 120.300 -0.189 0.000 2.128 123 Y HA -0.324 4.226 4.550 -0.000 0.000 0.284 123 Y C 2.318 178.173 175.900 -0.076 0.000 1.154 123 Y CA 1.946 59.905 58.100 -0.236 0.000 1.149 123 Y CB -0.129 38.020 38.460 -0.517 0.000 0.976 123 Y HN 0.234 nan 8.280 nan 0.000 0.505 124 D N -0.105 120.368 120.400 0.122 0.000 2.178 124 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 124 D C 1.929 178.210 176.300 -0.031 0.000 0.980 124 D CA 1.331 55.363 54.000 0.053 0.000 0.842 124 D CB -0.165 40.684 40.800 0.082 0.000 0.948 124 D HN 0.435 nan 8.370 nan 0.000 0.472 125 K N 0.547 120.933 120.400 -0.024 0.000 2.103 125 K HA 0.045 4.365 4.320 -0.000 0.000 0.204 125 K C 2.124 178.577 176.600 -0.245 0.000 1.052 125 K CA 0.824 57.016 56.287 -0.159 0.000 0.945 125 K CB 0.060 32.442 32.500 -0.197 0.000 0.722 125 K HN -0.001 nan 8.250 nan 0.000 0.443 126 A N 1.294 124.089 122.820 -0.041 0.000 1.877 126 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 126 A C 2.414 179.980 177.584 -0.030 0.000 1.186 126 A CA 1.901 53.951 52.037 0.023 0.000 0.620 126 A CB -1.245 17.794 19.000 0.065 0.000 0.822 126 A HN 0.409 nan 8.150 nan 0.000 0.443 127 G N -0.857 107.874 108.800 -0.114 0.000 2.470 127 G HA2 0.075 4.035 3.960 -0.000 0.000 0.220 127 G HA3 0.075 4.035 3.960 -0.000 0.000 0.220 127 G C 1.229 176.165 174.900 0.060 0.000 1.121 127 G CA 1.108 46.202 45.100 -0.010 0.000 0.766 127 G HN 0.796 nan 8.290 nan 0.000 0.553 128 G N -0.545 108.232 108.800 -0.038 0.000 3.141 128 G HA2 0.393 4.353 3.960 -0.000 0.000 0.218 128 G HA3 0.393 4.353 3.960 -0.000 0.000 0.218 128 G C 1.109 175.948 174.900 -0.103 0.000 1.170 128 G CA 0.394 45.445 45.100 -0.082 0.000 0.769 128 G HN 1.278 nan 8.290 nan 0.000 0.546 129 G N 0.392 109.183 108.800 -0.014 0.000 2.246 129 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.273 129 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.273 129 G C 0.837 175.633 174.900 -0.173 0.000 1.055 129 G CA 0.424 45.532 45.100 0.014 0.000 0.851 129 G HN 0.378 nan 8.290 nan 0.000 0.500 130 E N -1.047 118.892 120.200 -0.435 0.000 2.216 130 E HA 0.082 4.432 4.350 -0.000 0.000 0.192 130 E C 0.698 176.823 176.600 -0.791 0.000 0.988 130 E CA 0.734 56.673 56.400 -0.769 0.000 0.834 130 E CB 0.066 28.987 29.700 -1.299 0.000 0.772 130 E HN 0.655 nan 8.360 nan 0.000 0.479 131 F N 0.871 120.775 119.950 -0.077 0.000 2.426 131 F HA 0.255 4.782 4.527 -0.000 0.000 0.348 131 F C 1.232 177.023 175.800 -0.016 0.000 1.124 131 F CA -0.956 57.006 58.000 -0.064 0.000 1.008 131 F CB 1.318 40.270 39.000 -0.080 0.000 1.139 131 F HN -0.294 nan 8.300 nan 0.000 0.452 132 D N 0.918 121.410 120.400 0.153 0.000 2.218 132 D HA -0.078 4.562 4.640 -0.000 0.000 0.204 132 D C 0.801 177.154 176.300 0.087 0.000 0.976 132 D CA 1.294 55.354 54.000 0.100 0.000 0.853 132 D CB 0.263 41.106 40.800 0.071 0.000 0.939 132 D HN 0.544 nan 8.370 nan 0.000 0.481 133 S N -2.311 113.444 115.700 0.093 0.000 2.703 133 S HA 0.247 4.717 4.470 -0.000 0.000 0.273 133 S C 0.728 175.341 174.600 0.022 0.000 1.178 133 S CA -0.689 57.537 58.200 0.043 0.000 0.838 133 S CB 1.347 64.564 63.200 0.027 0.000 1.178 133 S HN -0.199 nan 8.310 nan 0.000 0.494 134 V N 1.479 121.387 119.914 -0.011 0.000 2.270 134 V HA -0.051 4.069 4.120 -0.000 0.000 0.245 134 V C 3.107 179.176 176.094 -0.042 0.000 1.043 134 V CA 2.620 64.897 62.300 -0.039 0.000 1.014 134 V CB -1.594 30.209 31.823 -0.034 0.000 0.645 134 V HN 1.022 nan 8.190 nan 0.000 0.447 135 A N -0.121 122.688 122.820 -0.018 0.000 1.917 135 A HA -0.349 3.971 4.320 -0.000 0.000 0.219 135 A C 2.014 179.596 177.584 -0.003 0.000 1.182 135 A CA 2.458 54.488 52.037 -0.011 0.000 0.633 135 A CB -0.828 18.173 19.000 0.001 0.000 0.819 135 A HN 0.601 nan 8.150 nan 0.000 0.448 136 D N -1.065 119.346 120.400 0.018 0.000 2.178 136 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 136 D C 1.716 178.024 176.300 0.013 0.000 0.980 136 D CA 1.154 55.191 54.000 0.062 0.000 0.842 136 D CB -0.100 40.769 40.800 0.116 0.000 0.948 136 D HN 0.327 nan 8.370 nan 0.000 0.472 137 L N 0.610 121.746 121.223 -0.145 0.000 2.072 137 L HA 0.011 4.351 4.340 -0.000 0.000 0.205 137 L C 1.823 178.543 176.870 -0.249 0.000 1.079 137 L CA 1.635 56.173 54.840 -0.503 0.000 0.752 137 L CB -0.491 41.248 42.059 -0.534 0.000 0.906 137 L HN -0.015 nan 8.230 nan 0.000 0.436 138 E N -0.474 119.651 120.200 -0.124 0.000 2.051 138 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 138 E C 2.274 178.857 176.600 -0.027 0.000 0.991 138 E CA 1.306 57.667 56.400 -0.066 0.000 0.799 138 E CB -0.208 29.466 29.700 -0.043 0.000 0.748 138 E HN 0.444 nan 8.360 nan 0.000 0.449 139 R N -0.161 120.340 120.500 0.002 0.000 2.105 139 R HA -0.191 4.149 4.340 -0.000 0.000 0.239 139 R C 2.301 178.637 176.300 0.059 0.000 1.135 139 R CA 1.468 57.586 56.100 0.032 0.000 0.967 139 R CB -0.369 29.964 30.300 0.054 0.000 0.861 139 R HN 0.288 nan 8.270 nan 0.000 0.442 140 Y N 1.318 121.592 120.300 -0.042 0.000 2.163 140 Y HA -0.119 4.431 4.550 0.000 0.000 0.288 140 Y C 2.022 177.906 175.900 -0.026 0.000 1.136 140 Y CA 1.239 59.338 58.100 -0.001 0.000 1.147 140 Y CB -0.216 38.267 38.460 0.039 0.000 0.987 140 Y HN -0.088 nan 8.280 nan 0.000 0.509 141 I N 0.307 120.850 120.570 -0.045 0.000 2.194 141 I HA -0.317 3.853 4.170 -0.000 0.000 0.246 141 I C 0.764 176.804 176.117 -0.129 0.000 1.093 141 I CA 1.647 62.885 61.300 -0.103 0.000 1.355 141 I CB -0.501 37.471 38.000 -0.046 0.000 1.046 141 I HN 0.200 nan 8.210 nan 0.000 0.413 142 D N 2.127 122.473 120.400 -0.090 0.000 2.644 142 D HA 0.305 4.945 4.640 -0.000 0.000 0.252 142 D C 0.780 177.021 176.300 -0.098 0.000 1.254 142 D CA 0.739 54.695 54.000 -0.073 0.000 0.884 142 D CB -0.507 40.268 40.800 -0.041 0.000 1.034 142 D HN 0.376 nan 8.370 nan 0.000 0.473 143 A N 0.000 122.718 122.820 -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 51.924 52.037 -0.188 0.000 0.836 143 A CB 0.000 18.934 19.000 -0.111 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486