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 1vqk_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 0.000 174.702 174.700 0.003 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 2 D N 2.175 122.579 120.400 0.007 0.000 2.542 2 D HA 0.373 5.013 4.640 -0.000 0.000 0.252 2 D C 0.268 176.588 176.300 0.034 0.000 1.222 2 D CA -0.609 53.402 54.000 0.018 0.000 0.895 2 D CB 1.350 42.157 40.800 0.012 0.000 1.207 2 D HN 0.632 nan 8.370 nan 0.000 0.558 3 L N 2.748 124.010 121.223 0.066 0.000 2.818 3 L HA 0.075 4.415 4.340 -0.000 0.000 0.243 3 L C 2.107 179.076 176.870 0.164 0.000 1.185 3 L CA -0.140 54.779 54.840 0.132 0.000 0.988 3 L CB 0.096 42.292 42.059 0.229 0.000 1.292 3 L HN 0.255 nan 8.230 nan 0.000 0.519 4 S N 0.326 116.074 115.700 0.080 0.000 2.419 4 S HA -0.163 4.307 4.470 -0.000 0.000 0.233 4 S C 2.145 176.782 174.600 0.061 0.000 1.016 4 S CA 0.919 59.149 58.200 0.049 0.000 0.974 4 S CB -0.116 63.095 63.200 0.017 0.000 0.786 4 S HN 0.416 nan 8.310 nan 0.000 0.492 5 A N 1.734 124.593 122.820 0.065 0.000 1.873 5 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 5 A C 2.300 179.940 177.584 0.092 0.000 1.186 5 A CA 1.458 53.529 52.037 0.057 0.000 0.616 5 A CB -0.865 18.158 19.000 0.039 0.000 0.823 5 A HN 0.487 nan 8.150 nan 0.000 0.442 6 Q N 0.057 119.935 119.800 0.130 0.000 2.181 6 Q HA -0.129 4.211 4.340 -0.000 0.000 0.205 6 Q C 2.014 178.238 176.000 0.374 0.000 0.980 6 Q CA 1.517 57.429 55.803 0.182 0.000 0.862 6 Q CB -0.132 28.657 28.738 0.085 0.000 0.905 6 Q HN 0.410 nan 8.270 nan 0.000 0.429 7 K N 0.287 120.895 120.400 0.347 0.000 2.063 7 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 7 K C 1.990 178.629 176.600 0.065 0.000 1.048 7 K CA 1.238 57.578 56.287 0.087 0.000 0.928 7 K CB -0.235 32.180 32.500 -0.141 0.000 0.713 7 K HN 0.209 nan 8.250 nan 0.000 0.442 8 R N 0.853 121.392 120.500 0.064 0.000 2.075 8 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 8 R C 2.384 178.719 176.300 0.058 0.000 1.126 8 R CA 0.930 57.055 56.100 0.042 0.000 0.963 8 R CB -0.159 30.160 30.300 0.032 0.000 0.858 8 R HN 0.084 nan 8.270 nan 0.000 0.435 9 L N 0.194 121.465 121.223 0.079 0.000 2.056 9 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 9 L C 2.733 179.656 176.870 0.087 0.000 1.078 9 L CA 1.147 56.029 54.840 0.070 0.000 0.749 9 L CB -0.531 41.565 42.059 0.062 0.000 0.901 9 L HN 0.294 nan 8.230 nan 0.000 0.433 10 A N 0.209 123.116 122.820 0.144 0.000 1.933 10 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 10 A C 2.527 180.176 177.584 0.109 0.000 1.175 10 A CA 1.688 53.828 52.037 0.170 0.000 0.628 10 A CB -0.653 18.560 19.000 0.354 0.000 0.814 10 A HN 0.392 nan 8.150 nan 0.000 0.444 11 A N -0.376 122.488 122.820 0.073 0.000 1.972 11 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 11 A C 1.810 179.417 177.584 0.039 0.000 1.169 11 A CA 2.104 54.166 52.037 0.040 0.000 0.635 11 A CB -0.564 18.444 19.000 0.014 0.000 0.810 11 A HN 0.579 nan 8.150 nan 0.000 0.446 12 D N -1.146 119.279 120.400 0.041 0.000 2.137 12 D HA -0.091 4.549 4.640 -0.000 0.000 0.202 12 D C 1.798 178.120 176.300 0.036 0.000 0.970 12 D CA 1.280 55.300 54.000 0.033 0.000 0.837 12 D CB -0.001 40.818 40.800 0.030 0.000 0.981 12 D HN 0.121 nan 8.370 nan 0.000 0.475 13 V N 0.026 119.967 119.914 0.045 0.000 2.548 13 V HA -0.028 4.092 4.120 -0.000 0.000 0.249 13 V C 1.802 177.923 176.094 0.045 0.000 1.055 13 V CA 1.234 63.560 62.300 0.043 0.000 1.065 13 V CB -0.260 31.592 31.823 0.048 0.000 0.681 13 V HN 0.280 nan 8.190 nan 0.000 0.462 14 L N 0.168 121.424 121.223 0.055 0.000 2.591 14 L HA 0.226 4.566 4.340 -0.000 0.000 0.228 14 L C 1.077 177.971 176.870 0.039 0.000 1.133 14 L CA 0.918 55.791 54.840 0.054 0.000 0.880 14 L CB -0.322 41.781 42.059 0.073 0.000 1.033 14 L HN 0.490 nan 8.230 nan 0.000 0.450 15 D N 0.367 120.787 120.400 0.034 0.000 2.699 15 D HA -0.165 4.475 4.640 -0.000 0.000 0.239 15 D C -0.854 175.460 176.300 0.022 0.000 1.136 15 D CA 0.380 54.395 54.000 0.025 0.000 0.668 15 D CB -0.722 40.090 40.800 0.021 0.000 1.060 15 D HN 0.002 nan 8.370 nan 0.000 0.429 16 V N -0.911 119.018 119.914 0.023 0.000 3.188 16 V HA 0.834 4.954 4.120 -0.000 0.000 0.305 16 V C 1.309 177.410 176.094 0.012 0.000 1.232 16 V CA -0.716 61.594 62.300 0.018 0.000 1.043 16 V CB 2.002 33.839 31.823 0.023 0.000 1.068 16 V HN 0.287 nan 8.190 nan 0.000 0.439 17 G N 0.318 109.121 108.800 0.006 0.000 2.491 17 G HA2 0.250 4.210 3.960 -0.000 0.000 0.242 17 G HA3 0.250 4.210 3.960 -0.000 0.000 0.242 17 G C 0.573 175.466 174.900 -0.012 0.000 1.266 17 G CA -0.150 44.948 45.100 -0.002 0.000 0.844 17 G HN 0.834 nan 8.290 nan 0.000 0.571 18 K N 1.087 121.474 120.400 -0.022 0.000 2.127 18 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 18 K C 2.015 178.576 176.600 -0.066 0.000 1.047 18 K CA 1.466 57.723 56.287 -0.049 0.000 0.927 18 K CB -0.007 32.463 32.500 -0.050 0.000 0.716 18 K HN 0.466 nan 8.250 nan 0.000 0.450 19 N N 0.677 119.352 118.700 -0.042 0.000 2.519 19 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 19 N C 1.142 176.638 175.510 -0.022 0.000 1.062 19 N CA 0.853 53.881 53.050 -0.037 0.000 0.910 19 N CB 0.101 38.575 38.487 -0.021 0.000 0.958 19 N HN 0.242 nan 8.380 nan 0.000 0.445 20 R N 0.353 120.845 120.500 -0.014 0.000 2.397 20 R HA 0.114 4.454 4.340 -0.000 0.000 0.241 20 R C 0.457 176.776 176.300 0.032 0.000 0.914 20 R CA -0.126 55.981 56.100 0.011 0.000 1.071 20 R CB 0.737 31.045 30.300 0.014 0.000 1.116 20 R HN -0.023 nan 8.270 nan 0.000 0.524 21 V N -0.510 119.397 119.914 -0.011 0.000 2.583 21 V HA 0.300 4.420 4.120 -0.000 0.000 0.287 21 V C -1.049 175.049 176.094 0.007 0.000 1.051 21 V CA -0.691 61.614 62.300 0.008 0.000 1.010 21 V CB 1.072 32.857 31.823 -0.064 0.000 0.988 21 V HN 0.300 nan 8.190 nan 0.000 0.478 22 W N 6.964 128.236 121.300 -0.047 0.000 2.587 22 W HA 0.721 5.381 4.660 0.000 0.000 0.324 22 W C -1.665 174.990 176.519 0.226 0.000 1.040 22 W CA -1.177 56.170 57.345 0.003 0.000 1.222 22 W CB 1.764 31.244 29.460 0.033 0.000 1.381 22 W HN 0.520 nan 8.180 nan 0.000 0.483 23 F N 5.915 125.494 119.950 -0.619 0.000 2.426 23 F HA 0.203 4.730 4.527 -0.000 0.000 0.348 23 F C 0.631 175.689 175.800 -1.237 0.000 1.124 23 F CA -1.795 55.817 58.000 -0.647 0.000 1.008 23 F CB 0.816 39.605 39.000 -0.351 0.000 1.139 23 F HN 0.337 nan 8.300 nan 0.000 0.452 24 N N 5.603 123.695 118.700 -1.014 0.000 2.411 24 N HA -0.001 4.739 4.740 -0.000 0.000 0.265 24 N C -1.775 173.493 175.510 -0.403 0.000 1.266 24 N CA -0.861 51.657 53.050 -0.887 0.000 0.889 24 N CB 1.267 39.616 38.487 -0.230 0.000 1.069 24 N HN 0.215 nan 8.380 nan 0.000 0.476 25 P HA -0.118 nan 4.420 nan 0.000 0.217 25 P C 0.197 177.451 177.300 -0.076 0.000 1.148 25 P CA 1.390 64.410 63.100 -0.133 0.000 0.828 25 P CB 0.239 31.907 31.700 -0.053 0.000 0.783 26 E N -1.018 119.153 120.200 -0.049 0.000 2.502 26 E HA 0.017 4.367 4.350 -0.000 0.000 0.194 26 E C 0.800 177.374 176.600 -0.042 0.000 1.062 26 E CA 0.223 56.608 56.400 -0.025 0.000 0.867 26 E CB -0.059 29.646 29.700 0.009 0.000 0.888 26 E HN 0.291 nan 8.360 nan 0.000 0.510 27 R N 0.232 120.685 120.500 -0.078 0.000 2.668 27 R HA 0.154 4.494 4.340 -0.000 0.000 0.435 27 R C 0.888 177.117 176.300 -0.119 0.000 1.059 27 R CA -0.044 56.002 56.100 -0.089 0.000 1.073 27 R CB 0.408 30.654 30.300 -0.091 0.000 1.401 27 R HN 0.125 nan 8.270 nan 0.000 0.590 28 Q N 0.151 119.892 119.800 -0.099 0.000 2.124 28 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 28 Q C 2.039 177.988 176.000 -0.086 0.000 0.977 28 Q CA 1.783 57.530 55.803 -0.093 0.000 0.850 28 Q CB -0.011 28.694 28.738 -0.055 0.000 0.901 28 Q HN 0.465 nan 8.270 nan 0.000 0.429 29 G N 1.279 110.038 108.800 -0.067 0.000 2.418 29 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 29 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 29 G C 1.003 175.862 174.900 -0.069 0.000 1.158 29 G CA 1.028 46.094 45.100 -0.056 0.000 0.771 29 G HN 0.242 nan 8.290 nan 0.000 0.545 30 D N 0.694 121.046 120.400 -0.080 0.000 2.097 30 D HA -0.052 4.588 4.640 -0.000 0.000 0.197 30 D C 2.613 178.840 176.300 -0.122 0.000 0.984 30 D CA 0.538 54.487 54.000 -0.086 0.000 0.826 30 D CB -0.102 40.650 40.800 -0.080 0.000 0.973 30 D HN 0.353 nan 8.370 nan 0.000 0.460 31 I N 1.529 121.992 120.570 -0.179 0.000 2.286 31 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 31 I C 2.518 178.521 176.117 -0.189 0.000 1.115 31 I CA 0.815 61.953 61.300 -0.270 0.000 1.392 31 I CB -0.257 37.458 38.000 -0.475 0.000 1.065 31 I HN -0.097 nan 8.210 nan 0.000 0.418 32 A N 0.273 123.017 122.820 -0.127 0.000 2.019 32 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 32 A C 1.828 179.376 177.584 -0.060 0.000 1.164 32 A CA 1.688 53.680 52.037 -0.075 0.000 0.644 32 A CB -0.407 18.561 19.000 -0.053 0.000 0.805 32 A HN 0.374 nan 8.150 nan 0.000 0.449 33 D N 0.150 120.511 120.400 -0.065 0.000 2.323 33 D HA 0.170 4.810 4.640 -0.000 0.000 0.209 33 D C 0.941 177.211 176.300 -0.050 0.000 0.973 33 D CA 0.816 54.787 54.000 -0.049 0.000 0.874 33 D CB -0.238 40.535 40.800 -0.045 0.000 0.930 33 D HN 0.387 nan 8.370 nan 0.000 0.521 34 A N 1.388 124.166 122.820 -0.070 0.000 2.505 34 A HA 0.099 4.419 4.320 -0.000 0.000 0.271 34 A C 1.080 178.638 177.584 -0.043 0.000 1.112 34 A CA 0.035 52.033 52.037 -0.065 0.000 0.781 34 A CB -0.019 18.920 19.000 -0.101 0.000 1.059 34 A HN -0.020 nan 8.150 nan 0.000 0.508 35 I N 1.978 122.531 120.570 -0.028 0.000 3.136 35 I HA 0.019 4.189 4.170 -0.000 0.000 0.262 35 I C 1.721 177.832 176.117 -0.008 0.000 1.132 35 I CA 1.606 62.897 61.300 -0.015 0.000 1.450 35 I CB -1.436 36.556 38.000 -0.012 0.000 1.315 35 I HN 0.681 nan 8.210 nan 0.000 0.460 36 T N -1.125 113.423 114.554 -0.009 0.000 2.847 36 T HA 0.323 4.673 4.350 -0.000 0.000 0.279 36 T C 1.162 175.861 174.700 -0.001 0.000 0.984 36 T CA -0.429 61.669 62.100 -0.003 0.000 0.988 36 T CB 1.724 70.590 68.868 -0.004 0.000 1.040 36 T HN 0.015 nan 8.240 nan 0.000 0.528 37 R N 0.000 120.504 120.500 0.005 0.000 2.120 37 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 37 R C 2.387 178.691 176.300 0.007 0.000 1.123 37 R CA 1.338 57.444 56.100 0.011 0.000 0.975 37 R CB -0.335 29.973 30.300 0.014 0.000 0.866 37 R HN 0.782 nan 8.270 nan 0.000 0.446 38 E N 0.916 121.118 120.200 0.003 0.000 2.110 38 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 38 E C 1.161 177.758 176.600 -0.006 0.000 0.988 38 E CA 1.511 57.911 56.400 0.000 0.000 0.804 38 E CB -0.126 29.574 29.700 -0.001 0.000 0.745 38 E HN 0.191 nan 8.360 nan 0.000 0.458 39 D N -0.657 119.736 120.400 -0.012 0.000 2.144 39 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 39 D C 1.916 178.198 176.300 -0.031 0.000 0.984 39 D CA 1.130 55.116 54.000 -0.024 0.000 0.834 39 D CB -0.006 40.775 40.800 -0.031 0.000 0.955 39 D HN 0.140 nan 8.370 nan 0.000 0.465 40 V N 1.036 120.936 119.914 -0.022 0.000 2.379 40 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 40 V C 2.449 178.543 176.094 0.000 0.000 1.044 40 V CA 1.283 63.572 62.300 -0.019 0.000 1.036 40 V CB -0.326 31.503 31.823 0.010 0.000 0.664 40 V HN 0.107 nan 8.190 nan 0.000 0.453 41 R N -0.069 120.436 120.500 0.009 0.000 2.096 41 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 41 R C 2.362 178.668 176.300 0.011 0.000 1.127 41 R CA 1.707 57.816 56.100 0.016 0.000 0.968 41 R CB -0.299 30.009 30.300 0.014 0.000 0.861 41 R HN 0.608 nan 8.270 nan 0.000 0.440 42 E N 1.012 121.212 120.200 -0.000 0.000 2.051 42 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 42 E C 1.936 178.533 176.600 -0.005 0.000 0.991 42 E CA 1.030 57.427 56.400 -0.004 0.000 0.799 42 E CB 0.014 29.707 29.700 -0.011 0.000 0.748 42 E HN 0.267 nan 8.360 nan 0.000 0.449 43 L N 0.228 121.439 121.223 -0.019 0.000 2.275 43 L HA -0.138 4.202 4.340 -0.000 0.000 0.215 43 L C 2.358 179.234 176.870 0.009 0.000 1.119 43 L CA 0.242 55.066 54.840 -0.027 0.000 0.790 43 L CB -0.053 41.957 42.059 -0.083 0.000 0.919 43 L HN 0.102 nan 8.230 nan 0.000 0.443 44 V N -0.299 119.631 119.914 0.025 0.000 2.307 44 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 44 V C 2.062 178.188 176.094 0.053 0.000 1.045 44 V CA 1.838 64.173 62.300 0.058 0.000 1.024 44 V CB -0.423 31.435 31.823 0.059 0.000 0.651 44 V HN 0.444 nan 8.190 nan 0.000 0.449 45 D N -0.010 120.410 120.400 0.034 0.000 2.117 45 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 45 D C 2.120 178.439 176.300 0.031 0.000 0.987 45 D CA 1.174 55.192 54.000 0.029 0.000 0.829 45 D CB -0.247 40.564 40.800 0.019 0.000 0.961 45 D HN 0.543 nan 8.370 nan 0.000 0.460 46 E N -0.121 120.096 120.200 0.028 0.000 2.333 46 E HA -0.016 4.334 4.350 -0.000 0.000 0.198 46 E C 1.295 177.927 176.600 0.053 0.000 1.007 46 E CA 0.661 57.079 56.400 0.030 0.000 0.845 46 E CB -0.010 29.701 29.700 0.018 0.000 0.766 46 E HN 0.368 nan 8.360 nan 0.000 0.507 47 G N 0.190 109.034 108.800 0.073 0.000 2.157 47 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.248 47 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.248 47 G C 0.979 175.999 174.900 0.199 0.000 0.979 47 G CA 0.385 45.554 45.100 0.116 0.000 0.650 47 G HN 0.430 nan 8.290 nan 0.000 0.529 48 A N -0.748 122.155 122.820 0.138 0.000 2.014 48 A HA 0.553 4.873 4.320 -0.000 0.000 0.218 48 A C 1.104 178.780 177.584 0.153 0.000 1.163 48 A CA 1.330 53.435 52.037 0.115 0.000 0.652 48 A CB 0.033 19.025 19.000 -0.013 0.000 0.808 48 A HN 0.829 nan 8.150 nan 0.000 0.449 49 I N -0.351 120.334 120.570 0.192 0.000 2.498 49 I HA 0.367 4.537 4.170 -0.000 0.000 0.290 49 I C -0.744 175.577 176.117 0.340 0.000 1.032 49 I CA -0.416 61.062 61.300 0.296 0.000 1.073 49 I CB 1.951 40.059 38.000 0.179 0.000 1.251 49 I HN 0.274 nan 8.210 nan 0.000 0.426 50 Q N 3.760 123.832 119.800 0.454 0.000 2.501 50 Q HA 0.780 5.120 4.340 -0.000 0.000 0.288 50 Q C -1.228 174.915 176.000 0.238 0.000 1.051 50 Q CA -1.063 54.911 55.803 0.285 0.000 0.788 50 Q CB 2.837 31.693 28.738 0.197 0.000 1.469 50 Q HN 0.725 nan 8.270 nan 0.000 0.416 51 A N 1.381 124.276 122.820 0.126 0.000 2.271 51 A HA 0.519 4.839 4.320 -0.000 0.000 0.317 51 A C -0.735 176.875 177.584 0.043 0.000 1.245 51 A CA -0.464 51.626 52.037 0.088 0.000 0.857 51 A CB 0.688 19.724 19.000 0.061 0.000 1.175 51 A HN 0.556 nan 8.150 nan 0.000 0.512 52 K N 1.727 122.153 120.400 0.044 0.000 2.258 52 K HA 0.165 4.485 4.320 -0.000 0.000 0.264 52 K C -0.352 176.245 176.600 -0.004 0.000 1.007 52 K CA -0.081 56.207 56.287 0.001 0.000 0.941 52 K CB 0.408 32.919 32.500 0.020 0.000 0.966 52 K HN 0.725 nan 8.250 nan 0.000 0.480 53 D N 2.390 122.778 120.400 -0.020 0.000 2.372 53 D HA 0.024 4.664 4.640 -0.000 0.000 0.243 53 D C -0.261 176.034 176.300 -0.008 0.000 1.121 53 D CA 0.094 54.086 54.000 -0.014 0.000 0.898 53 D CB 0.905 41.692 40.800 -0.022 0.000 1.202 53 D HN 0.427 nan 8.370 nan 0.000 0.428 54 K N 0.567 120.964 120.400 -0.005 0.000 2.118 54 K HA 0.318 4.638 4.320 -0.000 0.000 0.267 54 K C 0.060 176.658 176.600 -0.004 0.000 0.991 54 K CA -0.840 55.446 56.287 -0.003 0.000 0.916 54 K CB 1.916 34.416 32.500 -0.000 0.000 1.041 54 K HN 0.152 nan 8.250 nan 0.000 0.455 55 K N 0.809 121.207 120.400 -0.003 0.000 2.126 55 K HA 0.303 4.623 4.320 -0.000 0.000 0.257 55 K C -0.625 175.974 176.600 -0.003 0.000 1.007 55 K CA -0.554 55.730 56.287 -0.004 0.000 0.928 55 K CB 1.020 33.518 32.500 -0.003 0.000 1.013 55 K HN 0.878 nan 8.250 nan 0.000 0.473 56 G N 2.331 111.129 108.800 -0.003 0.000 2.732 56 G HA2 0.206 4.166 3.960 -0.000 0.000 0.295 56 G HA3 0.206 4.166 3.960 -0.000 0.000 0.295 56 G C -1.368 173.531 174.900 -0.002 0.000 1.456 56 G CA -0.778 44.320 45.100 -0.002 0.000 1.050 56 G HN 0.619 nan 8.290 nan 0.000 0.525 57 N N 0.882 119.582 118.700 -0.001 0.000 2.492 57 N HA 0.232 4.972 4.740 -0.000 0.000 0.262 57 N C 0.657 176.167 175.510 -0.000 0.000 1.202 57 N CA 0.153 53.202 53.050 -0.000 0.000 0.926 57 N CB 1.027 39.514 38.487 0.001 0.000 1.078 57 N HN 0.369 nan 8.380 nan 0.000 0.454 58 S N 1.656 117.356 115.700 -0.000 0.000 2.572 58 S HA 0.173 4.643 4.470 -0.000 0.000 0.279 58 S C 1.188 175.788 174.600 0.001 0.000 1.341 58 S CA -0.254 57.946 58.200 -0.000 0.000 1.043 58 S CB 1.066 64.265 63.200 -0.001 0.000 0.887 58 S HN 0.447 nan 8.310 nan 0.000 0.516 59 R N 0.986 121.487 120.500 0.001 0.000 2.565 59 R HA 0.162 4.502 4.340 -0.000 0.000 0.347 59 R C 1.929 178.230 176.300 0.002 0.000 1.010 59 R CA -0.029 56.072 56.100 0.002 0.000 1.126 59 R CB 0.148 30.449 30.300 0.002 0.000 1.331 59 R HN 0.801 nan 8.270 nan 0.000 0.552 60 G N 1.282 110.083 108.800 0.001 0.000 2.433 60 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 60 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 60 G C 1.393 176.294 174.900 0.003 0.000 1.186 60 G CA 0.370 45.470 45.100 0.001 0.000 0.779 60 G HN 0.219 nan 8.290 nan 0.000 0.543 61 R N 0.551 121.053 120.500 0.004 0.000 2.120 61 R HA 0.063 4.403 4.340 -0.000 0.000 0.234 61 R C 2.917 179.221 176.300 0.008 0.000 1.123 61 R CA 0.991 57.094 56.100 0.005 0.000 0.975 61 R CB -0.277 30.026 30.300 0.005 0.000 0.866 61 R HN 0.373 nan 8.270 nan 0.000 0.446 62 A N 1.223 124.048 122.820 0.007 0.000 1.897 62 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 62 A C 2.069 179.659 177.584 0.011 0.000 1.181 62 A CA 0.916 52.959 52.037 0.009 0.000 0.620 62 A CB -0.255 18.750 19.000 0.008 0.000 0.821 62 A HN 0.168 nan 8.150 nan 0.000 0.443 63 R N -0.196 120.309 120.500 0.008 0.000 2.083 63 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 63 R C 2.179 178.484 176.300 0.009 0.000 1.137 63 R CA 1.734 57.839 56.100 0.007 0.000 0.951 63 R CB -0.339 29.963 30.300 0.004 0.000 0.851 63 R HN 0.666 nan 8.270 nan 0.000 0.434 64 E N 0.043 120.248 120.200 0.009 0.000 2.085 64 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 64 E C 2.121 178.734 176.600 0.021 0.000 0.994 64 E CA 0.977 57.383 56.400 0.011 0.000 0.801 64 E CB -0.068 29.638 29.700 0.009 0.000 0.743 64 E HN 0.225 nan 8.360 nan 0.000 0.453 65 R N 0.929 121.443 120.500 0.023 0.000 2.096 65 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 65 R C 2.192 178.514 176.300 0.036 0.000 1.127 65 R CA 1.573 57.692 56.100 0.032 0.000 0.968 65 R CB 0.005 30.321 30.300 0.026 0.000 0.861 65 R HN 0.190 nan 8.270 nan 0.000 0.440 66 Q N 0.061 119.877 119.800 0.027 0.000 2.084 66 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 66 Q C 1.998 178.017 176.000 0.032 0.000 0.978 66 Q CA 1.882 57.700 55.803 0.026 0.000 0.844 66 Q CB 0.107 28.856 28.738 0.018 0.000 0.898 66 Q HN 0.330 nan 8.270 nan 0.000 0.426 67 K N 0.251 120.668 120.400 0.028 0.000 2.025 67 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 67 K C 2.049 178.681 176.600 0.054 0.000 1.049 67 K CA 0.849 57.153 56.287 0.028 0.000 0.933 67 K CB 0.038 32.540 32.500 0.004 0.000 0.714 67 K HN -0.001 nan 8.250 nan 0.000 0.438 68 K N 1.032 121.472 120.400 0.067 0.000 2.032 68 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 68 K C 2.143 178.824 176.600 0.134 0.000 1.048 68 K CA 1.459 57.821 56.287 0.126 0.000 0.927 68 K CB -0.274 32.311 32.500 0.143 0.000 0.712 68 K HN 0.170 nan 8.250 nan 0.000 0.441 69 R N 0.279 120.836 120.500 0.094 0.000 2.115 69 R HA -0.013 4.327 4.340 -0.000 0.000 0.230 69 R C 2.317 178.643 176.300 0.044 0.000 1.111 69 R CA 1.002 57.145 56.100 0.071 0.000 0.976 69 R CB -0.256 30.075 30.300 0.052 0.000 0.870 69 R HN 0.194 nan 8.270 nan 0.000 0.445 70 A N -0.008 122.842 122.820 0.049 0.000 1.968 70 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 70 A C 1.641 179.249 177.584 0.039 0.000 1.169 70 A CA 0.817 52.876 52.037 0.037 0.000 0.638 70 A CB -0.405 18.620 19.000 0.042 0.000 0.812 70 A HN 0.411 nan 8.150 nan 0.000 0.446 71 Y N 0.253 120.487 120.300 -0.110 0.000 2.529 71 Y HA 0.306 4.856 4.550 -0.000 0.000 0.290 71 Y C 1.521 177.258 175.900 -0.272 0.000 1.177 71 Y CA 0.238 58.217 58.100 -0.201 0.000 1.305 71 Y CB -0.306 37.987 38.460 -0.278 0.000 1.047 71 Y HN 0.452 nan 8.280 nan 0.000 0.522 72 G N -0.217 108.487 108.800 -0.159 0.000 2.157 72 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.248 72 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.248 72 G C -0.045 174.889 174.900 0.057 0.000 0.979 72 G CA 0.280 45.306 45.100 -0.123 0.000 0.650 72 G HN 0.442 nan 8.290 nan 0.000 0.529 73 H N -0.544 118.560 119.070 0.058 0.000 2.517 73 H HA 0.614 5.170 4.556 -0.000 0.000 0.346 73 H C 1.258 176.613 175.328 0.045 0.000 1.222 73 H CA 0.035 56.123 56.048 0.065 0.000 1.314 73 H CB 0.591 30.424 29.762 0.117 0.000 1.609 73 H HN 0.354 nan 8.280 nan 0.000 0.571 74 Q N -0.134 119.760 119.800 0.157 0.000 2.487 74 Q HA -0.196 4.144 4.340 -0.000 0.000 0.279 74 Q C -0.460 175.577 176.000 0.061 0.000 1.228 74 Q CA 0.757 56.609 55.803 0.082 0.000 0.873 74 Q CB -0.855 27.933 28.738 0.083 0.000 1.260 74 Q HN 0.555 nan 8.270 nan 0.000 0.471 75 K N -1.009 119.426 120.400 0.058 0.000 2.895 75 K HA 0.226 4.546 4.320 -0.000 0.000 0.200 75 K C 0.472 177.089 176.600 0.029 0.000 1.133 75 K CA 0.217 56.528 56.287 0.039 0.000 1.060 75 K CB 1.191 33.715 32.500 0.040 0.000 0.735 75 K HN 0.242 nan 8.250 nan 0.000 0.451 76 G N 0.358 109.172 108.800 0.024 0.000 2.634 76 G HA2 0.288 4.248 3.960 -0.000 0.000 0.255 76 G HA3 0.288 4.248 3.960 -0.000 0.000 0.255 76 G C 1.162 176.069 174.900 0.011 0.000 1.205 76 G CA 0.071 45.180 45.100 0.015 0.000 0.884 76 G HN 0.143 nan 8.290 nan 0.000 0.549 77 A N 0.275 123.100 122.820 0.008 0.000 1.940 77 A HA -0.096 4.224 4.320 -0.000 0.000 0.221 77 A C 2.555 180.142 177.584 0.006 0.000 1.190 77 A CA 2.602 54.642 52.037 0.006 0.000 0.647 77 A CB -1.104 17.898 19.000 0.004 0.000 0.821 77 A HN 1.322 nan 8.150 nan 0.000 0.457 78 G N -1.921 106.882 108.800 0.005 0.000 2.625 78 G HA2 0.092 4.052 3.960 -0.000 0.000 0.214 78 G HA3 0.092 4.052 3.960 -0.000 0.000 0.214 78 G C 1.273 176.177 174.900 0.006 0.000 1.132 78 G CA 1.102 46.205 45.100 0.004 0.000 0.782 78 G HN 0.508 nan 8.290 nan 0.000 0.538 79 S N -0.652 115.053 115.700 0.009 0.000 2.539 79 S HA 0.235 4.705 4.470 -0.000 0.000 0.221 79 S C 0.918 175.525 174.600 0.011 0.000 0.987 79 S CA -0.492 57.715 58.200 0.012 0.000 0.929 79 S CB 0.562 63.772 63.200 0.016 0.000 0.832 79 S HN 0.339 nan 8.310 nan 0.000 0.492 80 R N 0.966 121.472 120.500 0.010 0.000 2.349 80 R HA 0.438 4.778 4.340 -0.000 0.000 0.299 80 R C 0.464 176.769 176.300 0.007 0.000 1.027 80 R CA -0.276 55.830 56.100 0.009 0.000 0.958 80 R CB 0.729 31.034 30.300 0.009 0.000 1.047 80 R HN -0.121 nan 8.270 nan 0.000 0.468 81 K N 0.575 120.979 120.400 0.007 0.000 2.424 81 K HA 0.204 4.524 4.320 -0.000 0.000 0.198 81 K C 0.487 177.090 176.600 0.005 0.000 1.190 81 K CA 0.367 56.657 56.287 0.006 0.000 0.935 81 K CB 0.885 33.389 32.500 0.006 0.000 1.087 81 K HN 0.705 nan 8.250 nan 0.000 0.524 82 G N 0.735 109.539 108.800 0.006 0.000 2.451 82 G HA2 0.307 4.267 3.960 -0.000 0.000 0.303 82 G HA3 0.307 4.267 3.960 -0.000 0.000 0.303 82 G C -0.822 174.081 174.900 0.005 0.000 1.166 82 G CA -0.359 44.744 45.100 0.005 0.000 0.884 82 G HN 0.002 nan 8.290 nan 0.000 0.514 83 K N 0.164 120.566 120.400 0.004 0.000 2.336 83 K HA 0.370 4.690 4.320 -0.000 0.000 0.262 83 K C 1.528 178.130 176.600 0.004 0.000 0.992 83 K CA 0.635 56.924 56.287 0.003 0.000 0.927 83 K CB 0.765 33.266 32.500 0.002 0.000 0.956 83 K HN 0.397 nan 8.250 nan 0.000 0.495 84 A N 2.474 125.296 122.820 0.004 0.000 1.892 84 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 84 A C 2.024 179.612 177.584 0.007 0.000 1.188 84 A CA 2.246 54.286 52.037 0.005 0.000 0.631 84 A CB -1.381 17.622 19.000 0.004 0.000 0.822 84 A HN 0.857 nan 8.150 nan 0.000 0.447 85 G N -1.218 107.586 108.800 0.005 0.000 2.509 85 G HA2 0.104 4.064 3.960 -0.000 0.000 0.218 85 G HA3 0.104 4.064 3.960 -0.000 0.000 0.218 85 G C 1.469 176.374 174.900 0.008 0.000 1.124 85 G CA 1.243 46.348 45.100 0.007 0.000 0.776 85 G HN 0.815 nan 8.290 nan 0.000 0.547 86 A N 0.452 123.276 122.820 0.007 0.000 1.984 86 A HA 0.232 4.552 4.320 -0.000 0.000 0.214 86 A C 2.370 179.959 177.584 0.009 0.000 1.173 86 A CA 0.780 52.822 52.037 0.008 0.000 0.673 86 A CB -0.136 18.867 19.000 0.006 0.000 0.830 86 A HN 0.306 nan 8.150 nan 0.000 0.453 87 R N -1.089 119.417 120.500 0.009 0.000 2.115 87 R HA 0.034 4.374 4.340 -0.000 0.000 0.226 87 R C 0.759 177.066 176.300 0.011 0.000 1.100 87 R CA 1.102 57.208 56.100 0.010 0.000 0.980 87 R CB 0.079 30.385 30.300 0.009 0.000 0.875 87 R HN 0.599 nan 8.270 nan 0.000 0.445 88 Q N 0.660 120.468 119.800 0.013 0.000 2.269 88 Q HA 0.128 4.468 4.340 -0.000 0.000 0.263 88 Q C -1.513 174.500 176.000 0.020 0.000 0.983 88 Q CA -0.383 55.430 55.803 0.016 0.000 0.777 88 Q CB 1.434 30.182 28.738 0.017 0.000 1.273 88 Q HN 0.114 nan 8.270 nan 0.000 0.440 89 N N 2.058 120.772 118.700 0.023 0.000 2.438 89 N HA -0.052 4.688 4.740 -0.000 0.000 0.267 89 N C 1.023 176.558 175.510 0.041 0.000 1.222 89 N CA 0.531 53.598 53.050 0.028 0.000 0.930 89 N CB 0.795 39.299 38.487 0.029 0.000 1.083 89 N HN 0.759 nan 8.380 nan 0.000 0.476 90 S N 4.170 119.893 115.700 0.039 0.000 2.356 90 S HA -0.214 4.256 4.470 -0.000 0.000 0.223 90 S C 1.759 176.416 174.600 0.096 0.000 1.032 90 S CA 0.829 59.061 58.200 0.054 0.000 1.005 90 S CB -0.208 63.008 63.200 0.027 0.000 0.867 90 S HN 0.702 nan 8.310 nan 0.000 0.449 91 K N 1.179 121.628 120.400 0.081 0.000 2.097 91 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 91 K C 2.291 179.000 176.600 0.182 0.000 1.049 91 K CA 1.629 57.996 56.287 0.133 0.000 0.933 91 K CB -0.257 32.293 32.500 0.083 0.000 0.717 91 K HN 0.585 nan 8.250 nan 0.000 0.442 92 E N 0.379 120.643 120.200 0.108 0.000 2.110 92 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 92 E C 1.554 178.197 176.600 0.071 0.000 0.988 92 E CA 1.647 58.093 56.400 0.077 0.000 0.804 92 E CB 0.003 29.731 29.700 0.047 0.000 0.745 92 E HN 0.325 nan 8.360 nan 0.000 0.458 93 D N -0.371 120.082 120.400 0.089 0.000 2.144 93 D HA -0.174 4.466 4.640 -0.000 0.000 0.200 93 D C 1.573 177.934 176.300 0.102 0.000 0.978 93 D CA 1.051 55.096 54.000 0.075 0.000 0.833 93 D CB -0.231 40.615 40.800 0.077 0.000 0.961 93 D HN 0.384 nan 8.370 nan 0.000 0.470 94 W N 1.647 122.938 121.300 -0.014 0.000 2.388 94 W HA -0.117 4.543 4.660 -0.000 0.000 0.294 94 W C 1.298 177.806 176.519 -0.018 0.000 1.212 94 W CA 1.058 58.392 57.345 -0.019 0.000 1.271 94 W CB -0.117 29.329 29.460 -0.023 0.000 1.126 94 W HN 0.050 nan 8.180 nan 0.000 0.535 95 E N 0.361 120.484 120.200 -0.127 0.000 2.106 95 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 95 E C 2.373 178.828 176.600 -0.242 0.000 0.984 95 E CA 1.560 57.814 56.400 -0.244 0.000 0.806 95 E CB -0.420 29.259 29.700 -0.034 0.000 0.750 95 E HN 0.088 nan 8.360 nan 0.000 0.458 96 S N 0.552 116.166 115.700 -0.143 0.000 2.345 96 S HA -0.136 4.334 4.470 -0.000 0.000 0.220 96 S C 1.983 176.486 174.600 -0.161 0.000 1.031 96 S CA 1.007 59.140 58.200 -0.112 0.000 0.996 96 S CB 0.034 63.202 63.200 -0.054 0.000 0.882 96 S HN 0.125 nan 8.310 nan 0.000 0.445 97 R N 0.243 120.633 120.500 -0.184 0.000 2.070 97 R HA -0.019 4.321 4.340 -0.000 0.000 0.232 97 R C 2.275 178.383 176.300 -0.320 0.000 1.138 97 R CA 1.622 57.605 56.100 -0.195 0.000 0.936 97 R CB -0.563 29.665 30.300 -0.120 0.000 0.839 97 R HN 0.369 nan 8.270 nan 0.000 0.429 98 I N 1.360 121.552 120.570 -0.630 0.000 2.335 98 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 98 I C 1.985 177.857 176.117 -0.408 0.000 1.129 98 I CA 1.524 62.391 61.300 -0.722 0.000 1.402 98 I CB -0.479 36.667 38.000 -1.423 0.000 1.069 98 I HN 0.174 nan 8.210 nan 0.000 0.424 99 R N -0.052 120.254 120.500 -0.322 0.000 2.115 99 R HA -0.038 4.302 4.340 -0.000 0.000 0.226 99 R C 2.207 178.437 176.300 -0.117 0.000 1.100 99 R CA 1.217 57.211 56.100 -0.176 0.000 0.980 99 R CB -0.221 30.000 30.300 -0.133 0.000 0.875 99 R HN 0.365 nan 8.270 nan 0.000 0.445 100 A N 0.770 123.514 122.820 -0.127 0.000 1.968 100 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 100 A C 1.910 179.451 177.584 -0.072 0.000 1.169 100 A CA 0.957 52.946 52.037 -0.082 0.000 0.638 100 A CB -0.146 18.809 19.000 -0.076 0.000 0.812 100 A HN 0.279 nan 8.150 nan 0.000 0.446 101 Q N -0.858 118.881 119.800 -0.103 0.000 2.187 101 Q HA -0.040 4.300 4.340 -0.000 0.000 0.199 101 Q C 2.264 178.232 176.000 -0.053 0.000 0.957 101 Q CA 1.010 56.763 55.803 -0.083 0.000 0.857 101 Q CB -0.026 28.660 28.738 -0.086 0.000 0.929 101 Q HN 0.609 nan 8.270 nan 0.000 0.453 102 R N -0.482 119.984 120.500 -0.057 0.000 2.075 102 R HA -0.013 4.327 4.340 -0.000 0.000 0.226 102 R C 2.278 178.644 176.300 0.109 0.000 1.114 102 R CA 1.446 57.574 56.100 0.048 0.000 0.972 102 R CB -0.132 30.195 30.300 0.045 0.000 0.869 102 R HN 0.129 nan 8.270 nan 0.000 0.437 103 T N 1.270 115.852 114.554 0.047 0.000 2.720 103 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 103 T C 1.652 176.385 174.700 0.054 0.000 1.037 103 T CA 1.611 63.741 62.100 0.049 0.000 1.144 103 T CB -0.115 68.760 68.868 0.013 0.000 0.864 103 T HN 0.075 nan 8.240 nan 0.000 0.444 104 K N 1.476 121.893 120.400 0.029 0.000 1.991 104 K HA 0.001 4.321 4.320 -0.000 0.000 0.212 104 K C 2.063 178.701 176.600 0.064 0.000 1.049 104 K CA 1.500 57.800 56.287 0.022 0.000 0.932 104 K CB -0.913 31.577 32.500 -0.016 0.000 0.717 104 K HN 0.309 nan 8.250 nan 0.000 0.441 105 L N 0.083 121.366 121.223 0.101 0.000 2.187 105 L HA -0.122 4.218 4.340 -0.000 0.000 0.213 105 L C 2.753 179.835 176.870 0.353 0.000 1.100 105 L CA 1.340 56.302 54.840 0.204 0.000 0.765 105 L CB -0.365 41.798 42.059 0.174 0.000 0.904 105 L HN 0.257 nan 8.230 nan 0.000 0.437 106 R N 0.176 120.849 120.500 0.287 0.000 2.115 106 R HA -0.118 4.222 4.340 -0.000 0.000 0.226 106 R C 2.090 178.424 176.300 0.056 0.000 1.100 106 R CA 0.992 57.201 56.100 0.181 0.000 0.980 106 R CB 0.126 30.509 30.300 0.139 0.000 0.875 106 R HN 0.443 nan 8.270 nan 0.000 0.445 107 E N 0.296 120.533 120.200 0.060 0.000 2.046 107 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 107 E C 2.019 178.632 176.600 0.021 0.000 0.982 107 E CA 0.906 57.320 56.400 0.024 0.000 0.800 107 E CB -0.023 29.689 29.700 0.020 0.000 0.756 107 E HN 0.292 nan 8.360 nan 0.000 0.449 108 L N 0.859 122.109 121.223 0.046 0.000 2.079 108 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 108 L C 2.769 179.658 176.870 0.031 0.000 1.081 108 L CA 1.174 56.039 54.840 0.042 0.000 0.752 108 L CB -0.426 41.671 42.059 0.063 0.000 0.896 108 L HN 0.118 nan 8.230 nan 0.000 0.433 109 R N 0.330 120.845 120.500 0.024 0.000 2.055 109 R HA -0.150 4.190 4.340 -0.000 0.000 0.228 109 R C 1.861 178.114 176.300 -0.079 0.000 1.143 109 R CA 1.757 57.822 56.100 -0.058 0.000 0.945 109 R CB -0.125 30.017 30.300 -0.262 0.000 0.841 109 R HN 0.299 nan 8.270 nan 0.000 0.429 110 D N 0.341 120.690 120.400 -0.085 0.000 2.263 110 D HA -0.188 4.452 4.640 -0.000 0.000 0.208 110 D C 1.397 177.673 176.300 -0.040 0.000 0.971 110 D CA 1.054 55.013 54.000 -0.069 0.000 0.867 110 D CB -0.076 40.688 40.800 -0.060 0.000 0.929 110 D HN 0.531 nan 8.370 nan 0.000 0.492 111 E N 0.010 120.194 120.200 -0.027 0.000 2.502 111 E HA 0.020 4.370 4.350 -0.000 0.000 0.194 111 E C 1.296 177.888 176.600 -0.014 0.000 1.062 111 E CA 0.694 57.085 56.400 -0.016 0.000 0.867 111 E CB 0.050 29.746 29.700 -0.007 0.000 0.888 111 E HN 0.223 nan 8.360 nan 0.000 0.510 112 G N 0.180 108.969 108.800 -0.018 0.000 2.284 112 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.247 112 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.247 112 G C 1.155 176.053 174.900 -0.002 0.000 1.012 112 G CA 0.726 45.818 45.100 -0.013 0.000 0.618 112 G HN 0.376 nan 8.290 nan 0.000 0.521 113 T N 0.679 115.235 114.554 0.003 0.000 2.778 113 T HA 0.099 4.449 4.350 -0.000 0.000 0.269 113 T C 1.087 175.800 174.700 0.022 0.000 1.050 113 T CA 1.445 63.551 62.100 0.010 0.000 1.137 113 T CB -0.029 68.846 68.868 0.012 0.000 0.860 113 T HN 0.456 nan 8.240 nan 0.000 0.468 114 L N 1.049 122.293 121.223 0.035 0.000 2.362 114 L HA 0.464 4.804 4.340 -0.000 0.000 0.271 114 L C 0.199 177.100 176.870 0.051 0.000 1.002 114 L CA -0.998 53.879 54.840 0.063 0.000 0.818 114 L CB 2.042 44.175 42.059 0.124 0.000 1.298 114 L HN 0.038 nan 8.230 nan 0.000 0.420 115 S N -0.434 115.301 115.700 0.058 0.000 2.610 115 S HA 0.164 4.634 4.470 -0.000 0.000 0.273 115 S C 1.190 175.833 174.600 0.073 0.000 1.274 115 S CA -0.115 58.110 58.200 0.041 0.000 1.023 115 S CB 1.626 64.848 63.200 0.036 0.000 0.962 115 S HN 0.770 nan 8.310 nan 0.000 0.523 116 S N 2.450 118.168 115.700 0.031 0.000 2.389 116 S HA -0.259 4.211 4.470 -0.000 0.000 0.231 116 S C 1.932 176.618 174.600 0.144 0.000 1.052 116 S CA 1.796 60.024 58.200 0.047 0.000 1.053 116 S CB -1.670 61.526 63.200 -0.007 0.000 0.886 116 S HN 1.148 nan 8.310 nan 0.000 0.456 117 S N 1.918 117.678 115.700 0.099 0.000 2.406 117 S HA -0.105 4.365 4.470 -0.000 0.000 0.228 117 S C 2.016 176.686 174.600 0.118 0.000 1.020 117 S CA 0.850 59.109 58.200 0.099 0.000 0.965 117 S CB -0.629 62.610 63.200 0.065 0.000 0.798 117 S HN 0.738 nan 8.310 nan 0.000 0.488 118 Q N -0.115 119.759 119.800 0.124 0.000 2.123 118 Q HA -0.038 4.303 4.340 -0.000 0.000 0.199 118 Q C 1.974 178.072 176.000 0.163 0.000 0.966 118 Q CA 1.367 57.244 55.803 0.124 0.000 0.845 118 Q CB -0.455 28.344 28.738 0.102 0.000 0.907 118 Q HN 0.756 nan 8.270 nan 0.000 0.439 119 Y N 1.834 122.171 120.300 0.060 0.000 2.114 119 Y HA -0.282 4.268 4.550 -0.000 0.000 0.284 119 Y C 2.477 178.443 175.900 0.109 0.000 1.143 119 Y CA 1.811 59.954 58.100 0.072 0.000 1.135 119 Y CB -0.041 38.435 38.460 0.027 0.000 0.980 119 Y HN -0.111 nan 8.280 nan 0.000 0.499 120 R N 0.883 121.464 120.500 0.134 0.000 2.096 120 R HA -0.211 4.129 4.340 -0.000 0.000 0.240 120 R C 1.993 178.322 176.300 0.047 0.000 1.139 120 R CA 2.275 58.399 56.100 0.040 0.000 0.952 120 R CB -1.119 29.249 30.300 0.112 0.000 0.854 120 R HN 0.591 nan 8.270 nan 0.000 0.436 121 D N -0.936 119.514 120.400 0.083 0.000 2.144 121 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 121 D C 1.808 178.183 176.300 0.126 0.000 0.984 121 D CA 1.249 55.310 54.000 0.102 0.000 0.834 121 D CB 0.051 40.921 40.800 0.117 0.000 0.955 121 D HN 0.264 nan 8.370 nan 0.000 0.465 122 L N -0.710 120.588 121.223 0.126 0.000 2.072 122 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 122 L C 2.133 179.088 176.870 0.142 0.000 1.079 122 L CA 0.817 55.768 54.840 0.185 0.000 0.752 122 L CB -0.559 41.575 42.059 0.125 0.000 0.906 122 L HN 0.194 nan 8.230 nan 0.000 0.436 123 Y N 1.258 121.445 120.300 -0.188 0.000 2.128 123 Y HA -0.337 4.213 4.550 -0.000 0.000 0.284 123 Y C 2.230 178.083 175.900 -0.078 0.000 1.154 123 Y CA 2.010 59.969 58.100 -0.235 0.000 1.149 123 Y CB -0.091 38.056 38.460 -0.522 0.000 0.976 123 Y HN 0.229 nan 8.280 nan 0.000 0.505 124 D N -0.257 120.234 120.400 0.152 0.000 2.178 124 D HA -0.128 4.512 4.640 -0.000 0.000 0.202 124 D C 1.944 178.238 176.300 -0.009 0.000 0.974 124 D CA 1.291 55.342 54.000 0.085 0.000 0.841 124 D CB -0.134 40.724 40.800 0.098 0.000 0.953 124 D HN 0.398 nan 8.370 nan 0.000 0.478 125 K N 0.355 120.749 120.400 -0.011 0.000 2.103 125 K HA 0.062 4.382 4.320 -0.000 0.000 0.204 125 K C 2.083 178.546 176.600 -0.230 0.000 1.052 125 K CA 0.856 57.057 56.287 -0.142 0.000 0.945 125 K CB 0.037 32.430 32.500 -0.179 0.000 0.722 125 K HN 0.011 nan 8.250 nan 0.000 0.443 126 A N 1.266 124.060 122.820 -0.045 0.000 1.877 126 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 126 A C 2.386 179.952 177.584 -0.029 0.000 1.186 126 A CA 1.910 53.954 52.037 0.012 0.000 0.620 126 A CB -1.193 17.842 19.000 0.058 0.000 0.822 126 A HN 0.416 nan 8.150 nan 0.000 0.443 127 G N -0.940 107.804 108.800 -0.094 0.000 2.498 127 G HA2 0.108 4.068 3.960 -0.000 0.000 0.219 127 G HA3 0.108 4.068 3.960 -0.000 0.000 0.219 127 G C 1.187 176.129 174.900 0.069 0.000 1.119 127 G CA 1.069 46.177 45.100 0.013 0.000 0.766 127 G HN 0.783 nan 8.290 nan 0.000 0.552 128 G N -0.581 108.202 108.800 -0.028 0.000 3.141 128 G HA2 0.397 4.357 3.960 -0.000 0.000 0.218 128 G HA3 0.397 4.357 3.960 -0.000 0.000 0.218 128 G C 1.089 175.932 174.900 -0.095 0.000 1.170 128 G CA 0.389 45.445 45.100 -0.073 0.000 0.769 128 G HN 1.234 nan 8.290 nan 0.000 0.546 129 G N 0.479 109.273 108.800 -0.010 0.000 2.272 129 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.280 129 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.280 129 G C 0.825 175.624 174.900 -0.169 0.000 1.067 129 G CA 0.416 45.528 45.100 0.019 0.000 0.902 129 G HN 0.379 nan 8.290 nan 0.000 0.500 130 E N -1.089 118.853 120.200 -0.430 0.000 2.216 130 E HA 0.090 4.440 4.350 -0.000 0.000 0.192 130 E C 0.695 176.822 176.600 -0.790 0.000 0.988 130 E CA 0.688 56.636 56.400 -0.752 0.000 0.834 130 E CB 0.088 29.039 29.700 -1.249 0.000 0.772 130 E HN 0.659 nan 8.360 nan 0.000 0.479 131 F N 0.806 120.706 119.950 -0.083 0.000 2.444 131 F HA 0.243 4.770 4.527 -0.000 0.000 0.342 131 F C 1.248 177.034 175.800 -0.023 0.000 1.121 131 F CA -0.994 56.963 58.000 -0.071 0.000 0.997 131 F CB 1.359 40.304 39.000 -0.091 0.000 1.130 131 F HN -0.295 nan 8.300 nan 0.000 0.454 132 D N 0.801 121.293 120.400 0.154 0.000 2.178 132 D HA -0.065 4.575 4.640 -0.000 0.000 0.202 132 D C 0.831 177.181 176.300 0.084 0.000 0.974 132 D CA 1.269 55.327 54.000 0.097 0.000 0.841 132 D CB 0.242 41.084 40.800 0.069 0.000 0.953 132 D HN 0.532 nan 8.370 nan 0.000 0.478 133 S N -2.191 113.561 115.700 0.087 0.000 2.724 133 S HA 0.265 4.735 4.470 -0.000 0.000 0.278 133 S C 0.795 175.402 174.600 0.011 0.000 1.190 133 S CA -0.649 57.573 58.200 0.036 0.000 0.860 133 S CB 1.285 64.498 63.200 0.021 0.000 1.206 133 S HN -0.194 nan 8.310 nan 0.000 0.507 134 V N 1.488 121.390 119.914 -0.020 0.000 2.270 134 V HA -0.047 4.073 4.120 -0.000 0.000 0.245 134 V C 3.099 179.162 176.094 -0.052 0.000 1.043 134 V CA 2.574 64.845 62.300 -0.048 0.000 1.014 134 V CB -1.632 30.167 31.823 -0.040 0.000 0.645 134 V HN 1.003 nan 8.190 nan 0.000 0.447 135 A N -0.100 122.706 122.820 -0.025 0.000 1.908 135 A HA -0.333 3.987 4.320 -0.000 0.000 0.218 135 A C 2.020 179.598 177.584 -0.009 0.000 1.181 135 A CA 2.374 54.401 52.037 -0.016 0.000 0.627 135 A CB -0.815 18.183 19.000 -0.002 0.000 0.818 135 A HN 0.580 nan 8.150 nan 0.000 0.445 136 D N -0.960 119.448 120.400 0.014 0.000 2.182 136 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 136 D C 1.740 178.048 176.300 0.013 0.000 0.986 136 D CA 1.225 55.261 54.000 0.059 0.000 0.847 136 D CB -0.109 40.759 40.800 0.113 0.000 0.942 136 D HN 0.339 nan 8.370 nan 0.000 0.467 137 L N 0.628 121.759 121.223 -0.154 0.000 2.044 137 L HA -0.010 4.330 4.340 -0.000 0.000 0.205 137 L C 1.837 178.547 176.870 -0.266 0.000 1.075 137 L CA 1.637 56.154 54.840 -0.538 0.000 0.747 137 L CB -0.506 41.210 42.059 -0.572 0.000 0.903 137 L HN -0.016 nan 8.230 nan 0.000 0.435 138 E N -0.376 119.743 120.200 -0.134 0.000 2.058 138 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 138 E C 2.276 178.860 176.600 -0.026 0.000 0.997 138 E CA 1.449 57.807 56.400 -0.070 0.000 0.801 138 E CB -0.244 29.429 29.700 -0.046 0.000 0.746 138 E HN 0.450 nan 8.360 nan 0.000 0.450 139 R N -0.148 120.354 120.500 0.003 0.000 2.117 139 R HA -0.210 4.130 4.340 -0.000 0.000 0.243 139 R C 2.332 178.671 176.300 0.066 0.000 1.143 139 R CA 1.624 57.745 56.100 0.034 0.000 0.968 139 R CB -0.422 29.912 30.300 0.056 0.000 0.863 139 R HN 0.296 nan 8.270 nan 0.000 0.444 140 Y N 1.278 121.555 120.300 -0.040 0.000 2.163 140 Y HA -0.122 4.428 4.550 0.000 0.000 0.288 140 Y C 2.022 177.909 175.900 -0.022 0.000 1.136 140 Y CA 1.318 59.420 58.100 0.004 0.000 1.147 140 Y CB -0.212 38.279 38.460 0.053 0.000 0.987 140 Y HN -0.079 nan 8.280 nan 0.000 0.509 141 I N 0.339 120.895 120.570 -0.022 0.000 2.335 141 I HA -0.295 3.875 4.170 -0.000 0.000 0.251 141 I C 0.596 176.642 176.117 -0.119 0.000 1.129 141 I CA 1.481 62.727 61.300 -0.090 0.000 1.402 141 I CB -0.474 37.503 38.000 -0.038 0.000 1.069 141 I HN 0.215 nan 8.210 nan 0.000 0.424 142 D N 2.253 122.601 120.400 -0.087 0.000 2.841 142 D HA 0.335 4.975 4.640 -0.000 0.000 0.244 142 D C 0.814 177.055 176.300 -0.097 0.000 1.228 142 D CA 0.616 54.573 54.000 -0.071 0.000 0.872 142 D CB -0.399 40.378 40.800 -0.039 0.000 1.082 142 D HN 0.342 nan 8.370 nan 0.000 0.457 143 A N 0.000 122.720 122.820 -0.166 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.927 52.037 -0.183 0.000 0.836 143 A CB 0.000 18.936 19.000 -0.107 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486