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 2wgm_1_a DATA FIRST_RESID 1 DATA SEQUENCE MDMLFAKTVV LAASAVGAGT AMIAGIGPGV GQGYAAGKAV ESVARQPEAK DATA SEQUENCE GDIISTMVLG QAVAESTGIY SLVIALILLY ANPFVGLLG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.227 55.300 -0.122 0.000 0.988 1 M CB 0.000 32.475 32.600 -0.209 0.000 1.302 2 D N 2.918 123.340 120.400 0.037 0.000 2.387 2 D HA 0.354 4.994 4.640 0.000 0.000 0.251 2 D C 0.714 177.069 176.300 0.092 0.000 1.141 2 D CA -0.688 53.351 54.000 0.066 0.000 0.987 2 D CB 0.904 41.754 40.800 0.084 0.000 1.116 2 D HN 0.692 nan 8.370 nan 0.000 0.491 3 M N 0.845 120.486 119.600 0.069 0.000 2.229 3 M HA 0.036 4.516 4.480 0.000 0.000 0.264 3 M C 1.340 177.692 176.300 0.086 0.000 1.063 3 M CA 1.112 56.452 55.300 0.066 0.000 1.114 3 M CB -0.693 31.935 32.600 0.045 0.000 1.387 3 M HN 0.598 nan 8.290 nan 0.000 0.420 4 L N -0.612 120.664 121.223 0.088 0.000 2.056 4 L HA -0.080 4.260 4.340 0.000 0.000 0.207 4 L C 2.124 179.054 176.870 0.101 0.000 1.078 4 L CA 1.846 56.727 54.840 0.069 0.000 0.749 4 L CB -1.110 40.972 42.059 0.039 0.000 0.901 4 L HN 0.429 nan 8.230 nan 0.000 0.433 5 F N -0.342 119.608 119.950 -0.000 0.000 2.146 5 F HA -0.205 4.322 4.527 0.000 0.000 0.298 5 F C 2.335 178.132 175.800 -0.005 0.000 1.096 5 F CA 1.204 59.202 58.000 -0.004 0.000 1.275 5 F CB -0.070 38.927 39.000 -0.005 0.000 1.008 5 F HN 0.190 nan 8.300 nan 0.000 0.480 6 A N 0.232 123.219 122.820 0.279 0.000 1.877 6 A HA -0.226 4.094 4.320 0.000 0.000 0.216 6 A C 2.134 179.789 177.584 0.118 0.000 1.186 6 A CA 1.853 53.981 52.037 0.151 0.000 0.620 6 A CB -0.656 18.389 19.000 0.075 0.000 0.822 6 A HN 0.385 nan 8.150 nan 0.000 0.443 7 K N -1.010 119.449 120.400 0.098 0.000 2.097 7 K HA -0.095 4.225 4.320 0.000 0.000 0.206 7 K C 2.117 178.751 176.600 0.057 0.000 1.049 7 K CA 1.660 57.989 56.287 0.070 0.000 0.933 7 K CB -0.369 32.164 32.500 0.054 0.000 0.717 7 K HN 0.475 nan 8.250 nan 0.000 0.442 8 T N 0.944 115.529 114.554 0.052 0.000 2.708 8 T HA -0.123 4.227 4.350 0.000 0.000 0.266 8 T C 1.951 176.664 174.700 0.022 0.000 1.037 8 T CA 1.648 63.750 62.100 0.003 0.000 1.146 8 T CB -0.146 68.669 68.868 -0.088 0.000 0.865 8 T HN 0.232 nan 8.240 nan 0.000 0.435 9 V N -0.180 119.783 119.914 0.081 0.000 2.788 9 V HA 0.071 4.191 4.120 0.000 0.000 0.251 9 V C 2.242 178.348 176.094 0.021 0.000 1.068 9 V CA 0.882 63.222 62.300 0.068 0.000 1.090 9 V CB -0.670 31.234 31.823 0.134 0.000 0.710 9 V HN 0.287 nan 8.190 nan 0.000 0.467 10 V N 0.250 120.176 119.914 0.020 0.000 2.453 10 V HA -0.097 4.023 4.120 0.000 0.000 0.247 10 V C 2.537 178.648 176.094 0.028 0.000 1.048 10 V CA 2.351 64.640 62.300 -0.017 0.000 1.049 10 V CB -0.212 31.618 31.823 0.013 0.000 0.672 10 V HN 0.532 nan 8.190 nan 0.000 0.457 11 L N -0.360 120.890 121.223 0.045 0.000 2.109 11 L HA -0.053 4.287 4.340 0.000 0.000 0.207 11 L C 2.689 179.570 176.870 0.020 0.000 1.086 11 L CA 1.326 56.192 54.840 0.044 0.000 0.760 11 L CB -0.748 41.328 42.059 0.028 0.000 0.910 11 L HN 0.348 nan 8.230 nan 0.000 0.437 12 A N 0.264 123.088 122.820 0.007 0.000 1.902 12 A HA -0.171 4.149 4.320 0.000 0.000 0.217 12 A C 2.516 180.100 177.584 -0.001 0.000 1.181 12 A CA 1.713 53.748 52.037 -0.003 0.000 0.623 12 A CB -0.669 18.326 19.000 -0.008 0.000 0.818 12 A HN 0.385 nan 8.150 nan 0.000 0.443 13 A N -0.759 122.057 122.820 -0.006 0.000 1.972 13 A HA -0.038 4.282 4.320 0.000 0.000 0.219 13 A C 2.389 179.978 177.584 0.008 0.000 1.169 13 A CA 1.959 53.986 52.037 -0.017 0.000 0.635 13 A CB -0.677 18.286 19.000 -0.062 0.000 0.810 13 A HN 0.438 nan 8.150 nan 0.000 0.446 14 S N -0.372 115.351 115.700 0.038 0.000 2.387 14 S HA 0.057 4.527 4.470 0.000 0.000 0.226 14 S C 2.279 176.903 174.600 0.041 0.000 1.026 14 S CA 0.941 59.191 58.200 0.084 0.000 0.972 14 S CB -0.320 62.958 63.200 0.129 0.000 0.814 14 S HN 0.775 nan 8.310 nan 0.000 0.477 15 A N 1.132 123.961 122.820 0.015 0.000 1.898 15 A HA -0.030 4.290 4.320 0.000 0.000 0.216 15 A C 2.306 179.892 177.584 0.004 0.000 1.181 15 A CA 1.390 53.426 52.037 -0.003 0.000 0.620 15 A CB -0.876 18.116 19.000 -0.013 0.000 0.819 15 A HN 0.334 nan 8.150 nan 0.000 0.442 16 V N -0.053 119.865 119.914 0.006 0.000 2.343 16 V HA -0.178 3.942 4.120 0.000 0.000 0.247 16 V C 2.816 178.919 176.094 0.015 0.000 1.051 16 V CA 1.996 64.300 62.300 0.007 0.000 1.036 16 V CB -1.408 30.416 31.823 0.003 0.000 0.654 16 V HN 0.614 nan 8.190 nan 0.000 0.451 17 G N -0.590 108.225 108.800 0.025 0.000 2.422 17 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 17 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 17 G C 1.744 176.667 174.900 0.039 0.000 1.146 17 G CA 1.047 46.170 45.100 0.038 0.000 0.769 17 G HN 0.606 nan 8.290 nan 0.000 0.547 18 A N 0.864 123.704 122.820 0.034 0.000 1.873 18 A HA 0.216 4.536 4.320 0.000 0.000 0.215 18 A C 2.714 180.312 177.584 0.022 0.000 1.186 18 A CA 1.971 54.025 52.037 0.027 0.000 0.616 18 A CB -1.049 17.958 19.000 0.012 0.000 0.823 18 A HN 0.493 nan 8.150 nan 0.000 0.442 19 G N -1.020 107.789 108.800 0.015 0.000 2.418 19 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 19 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 19 G C 1.554 176.464 174.900 0.017 0.000 1.158 19 G CA 1.665 46.773 45.100 0.013 0.000 0.771 19 G HN 0.426 nan 8.290 nan 0.000 0.545 20 T N 1.620 116.185 114.554 0.019 0.000 2.788 20 T HA 0.025 4.375 4.350 0.000 0.000 0.268 20 T C 2.794 177.509 174.700 0.025 0.000 1.044 20 T CA 1.404 63.516 62.100 0.020 0.000 1.139 20 T CB -0.325 68.555 68.868 0.020 0.000 0.867 20 T HN 0.371 nan 8.240 nan 0.000 0.454 21 A N 1.685 124.523 122.820 0.031 0.000 1.972 21 A HA -0.035 4.285 4.320 0.000 0.000 0.219 21 A C 2.147 179.753 177.584 0.036 0.000 1.169 21 A CA 1.167 53.227 52.037 0.039 0.000 0.635 21 A CB -0.504 18.523 19.000 0.047 0.000 0.810 21 A HN 0.314 nan 8.150 nan 0.000 0.446 22 M N -0.308 119.310 119.600 0.029 0.000 2.557 22 M HA 0.085 4.565 4.480 0.000 0.000 0.259 22 M C 1.706 178.018 176.300 0.020 0.000 1.086 22 M CA 0.555 55.870 55.300 0.025 0.000 1.096 22 M CB -1.162 31.451 32.600 0.022 0.000 1.424 22 M HN 0.428 nan 8.290 nan 0.000 0.488 23 I N 0.261 120.843 120.570 0.019 0.000 2.530 23 I HA -0.241 3.929 4.170 0.000 0.000 0.257 23 I C 2.379 178.505 176.117 0.015 0.000 1.179 23 I CA 0.829 62.138 61.300 0.016 0.000 1.440 23 I CB -0.572 37.437 38.000 0.015 0.000 1.087 23 I HN 0.211 nan 8.210 nan 0.000 0.440 24 A N 1.084 123.916 122.820 0.020 0.000 2.070 24 A HA -0.126 4.194 4.320 0.000 0.000 0.220 24 A C 2.427 180.015 177.584 0.007 0.000 1.159 24 A CA 1.604 53.651 52.037 0.018 0.000 0.656 24 A CB -1.217 17.801 19.000 0.029 0.000 0.800 24 A HN 0.469 nan 8.150 nan 0.000 0.453 25 G N 0.221 109.025 108.800 0.006 0.000 2.499 25 G HA2 -0.225 3.735 3.960 0.000 0.000 0.221 25 G HA3 -0.225 3.735 3.960 0.000 0.000 0.221 25 G C 1.402 176.302 174.900 0.000 0.000 1.109 25 G CA 1.042 46.142 45.100 0.000 0.000 0.749 25 G HN 0.540 nan 8.290 nan 0.000 0.568 26 I N 1.196 121.768 120.570 0.003 0.000 2.194 26 I HA -0.179 3.991 4.170 0.000 0.000 0.246 26 I C 3.063 179.181 176.117 0.001 0.000 1.093 26 I CA 1.125 62.427 61.300 0.004 0.000 1.355 26 I CB -0.552 37.451 38.000 0.005 0.000 1.046 26 I HN 0.256 nan 8.210 nan 0.000 0.413 27 G N 1.634 110.433 108.800 -0.002 0.000 2.511 27 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 27 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 27 G C -0.562 174.334 174.900 -0.006 0.000 1.218 27 G CA 0.835 45.932 45.100 -0.005 0.000 0.788 27 G HN 0.299 nan 8.290 nan 0.000 0.560 28 P HA -0.042 nan 4.420 nan 0.000 0.218 28 P C 2.060 179.360 177.300 0.001 0.000 1.148 28 P CA 1.671 64.763 63.100 -0.013 0.000 0.822 28 P CB -0.424 31.259 31.700 -0.028 0.000 0.784 29 G N -0.353 108.448 108.800 0.003 0.000 2.421 29 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 29 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 29 G C 1.603 176.516 174.900 0.021 0.000 1.171 29 G CA 0.756 45.862 45.100 0.010 0.000 0.775 29 G HN 0.152 nan 8.290 nan 0.000 0.543 30 V N 1.498 121.424 119.914 0.020 0.000 2.244 30 V HA -0.042 4.078 4.120 0.000 0.000 0.244 30 V C 3.169 179.295 176.094 0.054 0.000 1.042 30 V CA 2.127 64.445 62.300 0.031 0.000 1.006 30 V CB -1.200 30.631 31.823 0.013 0.000 0.641 30 V HN 0.427 nan 8.190 nan 0.000 0.446 31 G N -1.076 107.746 108.800 0.037 0.000 2.446 31 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 31 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 31 G C 1.509 176.470 174.900 0.101 0.000 1.168 31 G CA 0.879 46.011 45.100 0.054 0.000 0.771 31 G HN 0.568 nan 8.290 nan 0.000 0.551 32 Q N -0.012 119.825 119.800 0.061 0.000 2.167 32 Q HA 0.036 4.376 4.340 0.000 0.000 0.202 32 Q C 2.807 178.840 176.000 0.055 0.000 0.970 32 Q CA 0.815 56.649 55.803 0.051 0.000 0.855 32 Q CB -0.249 28.502 28.738 0.022 0.000 0.911 32 Q HN 0.457 nan 8.270 nan 0.000 0.438 33 G N 0.173 109.010 108.800 0.062 0.000 2.418 33 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 33 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 33 G C 1.176 176.114 174.900 0.063 0.000 1.158 33 G CA 0.695 45.825 45.100 0.050 0.000 0.771 33 G HN 0.390 nan 8.290 nan 0.000 0.545 34 Y N 1.967 122.264 120.300 -0.005 0.000 2.145 34 Y HA 0.018 4.568 4.550 0.000 0.000 0.286 34 Y C 2.895 178.792 175.900 -0.004 0.000 1.145 34 Y CA 1.525 59.623 58.100 -0.004 0.000 1.148 34 Y CB -0.342 38.116 38.460 -0.004 0.000 0.981 34 Y HN 0.238 nan 8.280 nan 0.000 0.507 35 A N 0.559 123.419 122.820 0.067 0.000 1.933 35 A HA -0.124 4.196 4.320 0.000 0.000 0.218 35 A C 2.392 179.919 177.584 -0.095 0.000 1.175 35 A CA 1.823 53.847 52.037 -0.021 0.000 0.628 35 A CB -1.464 17.572 19.000 0.059 0.000 0.814 35 A HN 0.631 nan 8.150 nan 0.000 0.444 36 A N -0.476 122.306 122.820 -0.063 0.000 1.930 36 A HA 0.148 4.468 4.320 0.000 0.000 0.217 36 A C 2.395 179.919 177.584 -0.100 0.000 1.175 36 A CA 1.824 53.824 52.037 -0.062 0.000 0.627 36 A CB -1.322 17.658 19.000 -0.032 0.000 0.815 36 A HN 0.707 nan 8.150 nan 0.000 0.443 37 G N -0.184 108.526 108.800 -0.149 0.000 2.418 37 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 37 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 37 G C 1.580 176.357 174.900 -0.205 0.000 1.158 37 G CA 1.039 46.036 45.100 -0.171 0.000 0.771 37 G HN 0.406 nan 8.290 nan 0.000 0.545 38 K N 0.916 121.135 120.400 -0.302 0.000 2.155 38 K HA 0.154 4.474 4.320 0.000 0.000 0.203 38 K C 2.770 179.290 176.600 -0.133 0.000 1.052 38 K CA 1.008 57.146 56.287 -0.248 0.000 0.948 38 K CB -0.573 31.742 32.500 -0.307 0.000 0.728 38 K HN 0.279 nan 8.250 nan 0.000 0.448 39 A N 1.050 123.804 122.820 -0.109 0.000 1.930 39 A HA -0.078 4.242 4.320 0.000 0.000 0.217 39 A C 2.476 180.027 177.584 -0.056 0.000 1.175 39 A CA 1.173 53.171 52.037 -0.066 0.000 0.627 39 A CB -0.539 18.431 19.000 -0.050 0.000 0.815 39 A HN 0.035 nan 8.150 nan 0.000 0.443 40 V N 0.125 120.001 119.914 -0.064 0.000 2.295 40 V HA -0.270 3.850 4.120 0.000 0.000 0.246 40 V C 2.529 178.595 176.094 -0.047 0.000 1.049 40 V CA 2.325 64.596 62.300 -0.049 0.000 1.024 40 V CB -0.632 31.161 31.823 -0.050 0.000 0.648 40 V HN 0.794 nan 8.190 nan 0.000 0.447 41 E N -0.338 119.826 120.200 -0.060 0.000 2.150 41 E HA -0.181 4.169 4.350 0.000 0.000 0.193 41 E C 2.252 178.829 176.600 -0.039 0.000 0.985 41 E CA 1.431 57.801 56.400 -0.050 0.000 0.814 41 E CB -0.008 29.654 29.700 -0.064 0.000 0.752 41 E HN 0.565 nan 8.360 nan 0.000 0.466 42 S N -0.221 115.454 115.700 -0.042 0.000 2.406 42 S HA -0.083 4.387 4.470 0.000 0.000 0.224 42 S C 2.012 176.597 174.600 -0.024 0.000 1.030 42 S CA 0.851 59.032 58.200 -0.031 0.000 0.958 42 S CB 0.303 63.484 63.200 -0.032 0.000 0.811 42 S HN 0.419 nan 8.310 nan 0.000 0.489 43 V N 0.201 120.100 119.914 -0.025 0.000 2.667 43 V HA 0.134 4.254 4.120 0.000 0.000 0.252 43 V C 2.158 178.242 176.094 -0.017 0.000 1.065 43 V CA 1.225 63.514 62.300 -0.019 0.000 1.083 43 V CB -1.259 30.553 31.823 -0.019 0.000 0.692 43 V HN 0.366 nan 8.190 nan 0.000 0.468 44 A N 0.864 123.673 122.820 -0.019 0.000 1.872 44 A HA -0.105 4.215 4.320 0.000 0.000 0.214 44 A C 2.515 180.091 177.584 -0.013 0.000 1.187 44 A CA 1.788 53.816 52.037 -0.016 0.000 0.614 44 A CB -0.631 18.359 19.000 -0.018 0.000 0.826 44 A HN 0.513 nan 8.150 nan 0.000 0.442 45 R N -0.594 119.898 120.500 -0.015 0.000 2.115 45 R HA -0.041 4.299 4.340 0.000 0.000 0.230 45 R C -0.055 176.239 176.300 -0.010 0.000 1.111 45 R CA 1.297 57.390 56.100 -0.012 0.000 0.976 45 R CB -0.023 30.269 30.300 -0.013 0.000 0.870 45 R HN 0.631 nan 8.270 nan 0.000 0.445 46 Q N -0.767 119.027 119.800 -0.011 0.000 3.429 46 Q HA 0.208 4.548 4.340 0.000 0.000 0.237 46 Q C -2.334 173.660 176.000 -0.009 0.000 0.932 46 Q CA -1.629 54.168 55.803 -0.009 0.000 0.731 46 Q CB 2.150 30.883 28.738 -0.009 0.000 1.383 46 Q HN 0.123 nan 8.270 nan 0.000 0.446 47 P HA -0.174 nan 4.420 nan 0.000 0.219 47 P C 0.627 177.923 177.300 -0.007 0.000 1.146 47 P CA 1.226 64.321 63.100 -0.008 0.000 0.808 47 P CB 0.473 32.169 31.700 -0.007 0.000 0.779 48 E N -0.476 119.720 120.200 -0.006 0.000 2.274 48 E HA 0.012 4.362 4.350 0.000 0.000 0.194 48 E C 1.711 178.307 176.600 -0.005 0.000 0.996 48 E CA 0.839 57.236 56.400 -0.005 0.000 0.840 48 E CB -0.870 28.828 29.700 -0.004 0.000 0.772 48 E HN 0.159 nan 8.360 nan 0.000 0.491 49 A N 0.477 123.294 122.820 -0.006 0.000 2.370 49 A HA 0.081 4.401 4.320 0.000 0.000 0.238 49 A C 1.658 179.238 177.584 -0.007 0.000 1.289 49 A CA -0.034 52.000 52.037 -0.006 0.000 0.885 49 A CB -0.322 18.675 19.000 -0.006 0.000 0.961 49 A HN 0.067 nan 8.150 nan 0.000 0.499 50 K N 0.229 120.624 120.400 -0.008 0.000 2.063 50 K HA -0.160 4.160 4.320 0.000 0.000 0.208 50 K C 1.977 178.572 176.600 -0.008 0.000 1.048 50 K CA 1.712 57.994 56.287 -0.009 0.000 0.928 50 K CB -0.445 32.050 32.500 -0.008 0.000 0.713 50 K HN 0.418 nan 8.250 nan 0.000 0.442 51 G N 1.010 109.807 108.800 -0.006 0.000 2.459 51 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 51 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 51 G C 1.082 175.979 174.900 -0.005 0.000 1.183 51 G CA 1.256 46.353 45.100 -0.005 0.000 0.776 51 G HN 0.342 nan 8.290 nan 0.000 0.552 52 D N 0.326 120.723 120.400 -0.004 0.000 2.178 52 D HA -0.027 4.613 4.640 0.000 0.000 0.202 52 D C 2.555 178.852 176.300 -0.005 0.000 0.974 52 D CA 0.310 54.308 54.000 -0.004 0.000 0.841 52 D CB -0.117 40.682 40.800 -0.003 0.000 0.953 52 D HN 0.372 nan 8.370 nan 0.000 0.478 53 I N 0.439 121.004 120.570 -0.008 0.000 2.179 53 I HA -0.220 3.950 4.170 0.000 0.000 0.242 53 I C 2.327 178.438 176.117 -0.011 0.000 1.088 53 I CA 0.844 62.138 61.300 -0.011 0.000 1.357 53 I CB -0.036 37.955 38.000 -0.015 0.000 1.051 53 I HN -0.038 nan 8.210 nan 0.000 0.409 54 I N 0.139 120.703 120.570 -0.010 0.000 2.406 54 I HA -0.228 3.942 4.170 0.000 0.000 0.249 54 I C 2.742 178.855 176.117 -0.007 0.000 1.122 54 I CA 1.380 62.675 61.300 -0.010 0.000 1.431 54 I CB -0.242 37.752 38.000 -0.009 0.000 1.087 54 I HN 0.303 nan 8.210 nan 0.000 0.424 55 S N -0.249 115.448 115.700 -0.005 0.000 2.383 55 S HA -0.147 4.323 4.470 0.000 0.000 0.227 55 S C 1.959 176.559 174.600 -0.001 0.000 1.026 55 S CA 1.649 59.848 58.200 -0.003 0.000 0.981 55 S CB -0.690 62.509 63.200 -0.002 0.000 0.818 55 S HN 0.323 nan 8.310 nan 0.000 0.472 56 T N 2.157 116.710 114.554 -0.001 0.000 2.821 56 T HA 0.077 4.427 4.350 0.000 0.000 0.267 56 T C 1.713 176.414 174.700 0.002 0.000 1.046 56 T CA 1.406 63.507 62.100 0.002 0.000 1.139 56 T CB -0.375 68.494 68.868 0.002 0.000 0.871 56 T HN 0.458 nan 8.240 nan 0.000 0.454 57 M N 0.870 120.469 119.600 -0.002 0.000 2.117 57 M HA -0.097 4.383 4.480 0.000 0.000 0.262 57 M C 2.121 178.421 176.300 0.000 0.000 1.065 57 M CA 1.566 56.864 55.300 -0.003 0.000 1.114 57 M CB -0.243 32.351 32.600 -0.011 0.000 1.361 57 M HN 0.080 nan 8.290 nan 0.000 0.408 58 V N 0.800 120.712 119.914 -0.002 0.000 2.358 58 V HA -0.277 3.843 4.120 0.000 0.000 0.246 58 V C 2.407 178.500 176.094 -0.001 0.000 1.047 58 V CA 1.540 63.838 62.300 -0.002 0.000 1.035 58 V CB -0.683 31.138 31.823 -0.003 0.000 0.658 58 V HN 0.559 nan 8.190 nan 0.000 0.452 59 L N 0.357 121.581 121.223 0.001 0.000 1.994 59 L HA -0.125 4.215 4.340 0.000 0.000 0.208 59 L C 2.440 179.313 176.870 0.004 0.000 1.071 59 L CA 2.285 57.126 54.840 0.002 0.000 0.745 59 L CB -0.991 41.071 42.059 0.004 0.000 0.892 59 L HN 0.447 nan 8.230 nan 0.000 0.431 60 G N -1.318 107.486 108.800 0.008 0.000 2.432 60 G HA2 -0.268 3.692 3.960 0.000 0.000 0.219 60 G HA3 -0.268 3.692 3.960 0.000 0.000 0.219 60 G C 1.412 176.319 174.900 0.011 0.000 1.135 60 G CA 0.433 45.541 45.100 0.013 0.000 0.767 60 G HN 0.478 nan 8.290 nan 0.000 0.550 61 Q N -0.050 119.755 119.800 0.008 0.000 2.123 61 Q HA 0.107 4.447 4.340 0.000 0.000 0.199 61 Q C 3.029 179.024 176.000 -0.009 0.000 0.966 61 Q CA 0.922 56.727 55.803 0.004 0.000 0.845 61 Q CB -0.185 28.554 28.738 0.003 0.000 0.907 61 Q HN 0.469 nan 8.270 nan 0.000 0.439 62 A N 0.368 123.182 122.820 -0.010 0.000 1.908 62 A HA -0.161 4.159 4.320 0.000 0.000 0.218 62 A C 2.302 179.868 177.584 -0.029 0.000 1.181 62 A CA 1.402 53.428 52.037 -0.019 0.000 0.627 62 A CB -0.772 18.221 19.000 -0.012 0.000 0.818 62 A HN 0.216 nan 8.150 nan 0.000 0.445 63 V N -0.213 119.690 119.914 -0.018 0.000 2.343 63 V HA -0.253 3.867 4.120 0.000 0.000 0.247 63 V C 2.961 179.031 176.094 -0.039 0.000 1.051 63 V CA 1.953 64.241 62.300 -0.021 0.000 1.036 63 V CB -1.108 30.713 31.823 -0.004 0.000 0.654 63 V HN 0.614 nan 8.190 nan 0.000 0.451 64 A N -0.382 122.420 122.820 -0.029 0.000 2.172 64 A HA -0.172 4.148 4.320 0.000 0.000 0.216 64 A C 2.102 179.649 177.584 -0.063 0.000 1.154 64 A CA 1.578 53.594 52.037 -0.035 0.000 0.701 64 A CB -0.384 18.610 19.000 -0.010 0.000 0.789 64 A HN 0.582 nan 8.150 nan 0.000 0.465 65 E N 0.539 120.695 120.200 -0.074 0.000 2.299 65 E HA -0.095 4.255 4.350 0.000 0.000 0.193 65 E C 2.037 178.529 176.600 -0.179 0.000 0.998 65 E CA 1.169 57.513 56.400 -0.094 0.000 0.851 65 E CB -0.274 29.385 29.700 -0.068 0.000 0.795 65 E HN 0.644 nan 8.360 nan 0.000 0.492 66 S N -0.668 114.883 115.700 -0.248 0.000 2.370 66 S HA -0.232 4.238 4.470 0.000 0.000 0.226 66 S C 2.177 176.214 174.600 -0.939 0.000 1.033 66 S CA 1.813 59.708 58.200 -0.507 0.000 1.011 66 S CB -1.312 61.631 63.200 -0.429 0.000 0.852 66 S HN 0.432 nan 8.310 nan 0.000 0.457 67 T N -1.436 112.757 114.554 -0.602 0.000 2.995 67 T HA 0.197 4.547 4.350 0.000 0.000 0.269 67 T C 1.960 176.549 174.700 -0.186 0.000 1.091 67 T CA 0.952 62.813 62.100 -0.399 0.000 1.128 67 T CB -1.040 67.785 68.868 -0.072 0.000 0.891 67 T HN 0.487 nan 8.240 nan 0.000 0.492 68 G N 1.983 110.681 108.800 -0.169 0.000 2.418 68 G HA2 -0.059 3.901 3.960 0.000 0.000 0.217 68 G HA3 -0.059 3.901 3.960 0.000 0.000 0.217 68 G C 1.446 176.303 174.900 -0.072 0.000 1.158 68 G CA 0.653 45.702 45.100 -0.084 0.000 0.771 68 G HN 0.458 nan 8.290 nan 0.000 0.545 69 I N 0.191 120.676 120.570 -0.142 0.000 2.315 69 I HA -0.054 4.116 4.170 0.000 0.000 0.248 69 I C 2.487 178.637 176.117 0.055 0.000 1.117 69 I CA 0.486 61.747 61.300 -0.066 0.000 1.404 69 I CB -1.209 36.734 38.000 -0.095 0.000 1.071 69 I HN 0.135 nan 8.210 nan 0.000 0.419 70 Y N 1.241 121.548 120.300 0.012 0.000 2.145 70 Y HA -0.138 4.412 4.550 0.000 0.000 0.286 70 Y C 3.009 178.918 175.900 0.014 0.000 1.145 70 Y CA 0.797 58.904 58.100 0.012 0.000 1.148 70 Y CB -1.447 37.020 38.460 0.010 0.000 0.981 70 Y HN 0.091 nan 8.280 nan 0.000 0.507 71 S N 0.016 115.818 115.700 0.170 0.000 2.368 71 S HA -0.151 4.319 4.470 0.000 0.000 0.225 71 S C 2.107 176.754 174.600 0.078 0.000 1.030 71 S CA 1.146 59.408 58.200 0.102 0.000 0.999 71 S CB -0.674 62.567 63.200 0.068 0.000 0.844 71 S HN 0.342 nan 8.310 nan 0.000 0.459 72 L N 1.682 122.945 121.223 0.067 0.000 2.046 72 L HA -0.027 4.313 4.340 0.000 0.000 0.208 72 L C 2.118 179.031 176.870 0.072 0.000 1.077 72 L CA 1.590 56.466 54.840 0.059 0.000 0.747 72 L CB -0.674 41.411 42.059 0.044 0.000 0.896 72 L HN 0.125 nan 8.230 nan 0.000 0.432 73 V N -0.383 119.583 119.914 0.086 0.000 2.358 73 V HA -0.247 3.873 4.120 0.000 0.000 0.246 73 V C 2.504 178.636 176.094 0.065 0.000 1.047 73 V CA 1.410 63.758 62.300 0.080 0.000 1.035 73 V CB -0.500 31.380 31.823 0.095 0.000 0.658 73 V HN 0.357 nan 8.190 nan 0.000 0.452 74 I N 0.658 121.268 120.570 0.065 0.000 2.226 74 I HA -0.194 3.976 4.170 0.000 0.000 0.245 74 I C 2.657 178.799 176.117 0.043 0.000 1.100 74 I CA 1.946 63.274 61.300 0.046 0.000 1.374 74 I CB -1.549 36.483 38.000 0.052 0.000 1.057 74 I HN 0.311 nan 8.210 nan 0.000 0.413 75 A N 0.545 123.395 122.820 0.050 0.000 1.930 75 A HA -0.109 4.211 4.320 0.000 0.000 0.217 75 A C 2.351 179.959 177.584 0.040 0.000 1.175 75 A CA 1.081 53.142 52.037 0.039 0.000 0.627 75 A CB -0.671 18.352 19.000 0.039 0.000 0.815 75 A HN 0.406 nan 8.150 nan 0.000 0.443 76 L N -0.806 120.462 121.223 0.076 0.000 2.313 76 L HA -0.027 4.313 4.340 0.000 0.000 0.214 76 L C 2.273 179.218 176.870 0.126 0.000 1.119 76 L CA 0.501 55.427 54.840 0.143 0.000 0.809 76 L CB -0.321 41.841 42.059 0.173 0.000 0.933 76 L HN 0.361 nan 8.230 nan 0.000 0.449 77 I N -0.318 120.289 120.570 0.062 0.000 2.233 77 I HA -0.282 3.888 4.170 0.000 0.000 0.243 77 I C 2.320 178.433 176.117 -0.006 0.000 1.093 77 I CA 1.248 62.563 61.300 0.025 0.000 1.380 77 I CB -0.099 37.894 38.000 -0.012 0.000 1.067 77 I HN 0.181 nan 8.210 nan 0.000 0.413 78 L N 0.117 121.335 121.223 -0.009 0.000 2.131 78 L HA -0.213 4.127 4.340 0.000 0.000 0.210 78 L C 2.342 179.187 176.870 -0.042 0.000 1.092 78 L CA 1.206 56.042 54.840 -0.006 0.000 0.759 78 L CB -0.341 41.739 42.059 0.034 0.000 0.903 78 L HN 0.300 nan 8.230 nan 0.000 0.435 79 L N -2.451 118.709 121.223 -0.105 0.000 2.202 79 L HA -0.095 4.245 4.340 0.000 0.000 0.205 79 L C 1.579 178.221 176.870 -0.380 0.000 1.083 79 L CA 1.138 55.797 54.840 -0.303 0.000 0.790 79 L CB -0.134 41.613 42.059 -0.519 0.000 0.942 79 L HN 0.244 nan 8.230 nan 0.000 0.452 80 Y N -1.428 118.874 120.300 0.003 0.000 2.499 80 Y HA 0.399 4.949 4.550 -0.000 0.000 0.253 80 Y C 1.040 176.935 175.900 -0.009 0.000 1.105 80 Y CA -0.052 58.047 58.100 -0.000 0.000 1.240 80 Y CB 0.869 39.329 38.460 0.000 0.000 1.289 80 Y HN -0.006 nan 8.280 nan 0.000 0.534 81 A N 0.448 123.332 122.820 0.107 0.000 2.843 81 A HA 0.143 4.463 4.320 0.000 0.000 0.248 81 A C -0.605 176.968 177.584 -0.019 0.000 0.904 81 A CA -0.508 51.555 52.037 0.044 0.000 1.091 81 A CB -0.354 18.667 19.000 0.036 0.000 1.208 81 A HN 0.199 nan 8.150 nan 0.000 0.476 82 N N 1.706 120.393 118.700 -0.021 0.000 2.411 82 N HA 0.057 4.797 4.740 0.000 0.000 0.265 82 N C -1.766 173.671 175.510 -0.122 0.000 1.266 82 N CA -0.334 52.676 53.050 -0.066 0.000 0.889 82 N CB 1.234 39.723 38.487 0.003 0.000 1.069 82 N HN 0.151 nan 8.380 nan 0.000 0.476 83 P HA 0.119 nan 4.420 nan 0.000 0.251 83 P C 0.577 177.707 177.300 -0.284 0.000 1.223 83 P CA 0.510 63.419 63.100 -0.319 0.000 0.796 83 P CB 0.108 31.538 31.700 -0.450 0.000 1.068 84 F N 0.133 120.088 119.950 0.008 0.000 2.317 84 F HA -0.078 4.449 4.527 0.000 0.000 0.293 84 F C 2.375 178.182 175.800 0.011 0.000 1.085 84 F CA 0.466 58.471 58.000 0.008 0.000 1.390 84 F CB -0.909 38.096 39.000 0.008 0.000 1.077 84 F HN -0.279 nan 8.300 nan 0.000 0.517 85 V N -1.316 118.702 119.914 0.173 0.000 2.469 85 V HA -0.139 3.981 4.120 0.000 0.000 0.251 85 V C 2.160 178.300 176.094 0.076 0.000 1.064 85 V CA 2.090 64.456 62.300 0.109 0.000 1.066 85 V CB -1.770 30.098 31.823 0.075 0.000 0.667 85 V HN 0.330 nan 8.190 nan 0.000 0.461 86 G N 0.035 108.869 108.800 0.057 0.000 2.511 86 G HA2 0.019 3.979 3.960 0.000 0.000 0.217 86 G HA3 0.019 3.979 3.960 0.000 0.000 0.217 86 G C 1.464 176.391 174.900 0.046 0.000 1.133 86 G CA 0.656 45.779 45.100 0.038 0.000 0.792 86 G HN 0.546 nan 8.290 nan 0.000 0.539 87 L N 0.197 121.462 121.223 0.070 0.000 2.492 87 L HA 0.273 4.613 4.340 0.000 0.000 0.223 87 L C 0.683 177.591 176.870 0.063 0.000 1.132 87 L CA -0.170 54.713 54.840 0.072 0.000 0.850 87 L CB -0.155 41.970 42.059 0.110 0.000 0.966 87 L HN 0.079 nan 8.230 nan 0.000 0.454 88 L N 1.095 122.357 121.223 0.066 0.000 2.369 88 L HA 0.326 4.666 4.340 0.000 0.000 0.279 88 L C 1.073 177.964 176.870 0.036 0.000 1.108 88 L CA 0.116 54.987 54.840 0.050 0.000 0.852 88 L CB -0.112 41.981 42.059 0.056 0.000 1.169 88 L HN 0.262 nan 8.230 nan 0.000 0.452 89 G N 0.000 108.816 108.800 0.026 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.112 45.100 0.019 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925