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 1avs_1_A DATA FIRST_RESID 7 DATA SEQUENCE QAEARAFLSE EMIAEFKAAF DMFDADGGGD ISTKELGTVM RMLGQNPTKE DATA SEQUENCE ELDAIIEEVD EDGSGTIDFE EFLVMMVRQM K 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 175.973 176.000 -0.045 0.000 1.003 7 Q CA 0.000 55.761 55.803 -0.071 0.000 1.022 7 Q CB 0.000 28.705 28.738 -0.055 0.000 1.108 8 A N 0.507 123.306 122.820 -0.035 0.000 1.956 8 A HA 0.036 4.335 4.320 -0.035 0.000 0.212 8 A C 1.435 179.016 177.584 -0.006 0.000 1.188 8 A CA 0.888 52.917 52.037 -0.014 0.000 0.675 8 A CB -0.011 18.981 19.000 -0.013 0.000 0.845 8 A HN 0.273 nan 8.150 nan 0.000 0.455 9 E N 0.080 120.264 120.200 -0.026 0.000 2.285 9 E HA 0.106 4.435 4.350 -0.035 0.000 0.194 9 E C 2.037 178.631 176.600 -0.009 0.000 0.997 9 E CA 0.655 57.041 56.400 -0.023 0.000 0.845 9 E CB -0.106 29.551 29.700 -0.072 0.000 0.782 9 E HN 0.589 nan 8.360 nan 0.000 0.491 10 A N 1.162 123.962 122.820 -0.034 0.000 1.897 10 A HA -0.086 4.213 4.320 -0.035 0.000 0.215 10 A C 1.994 179.626 177.584 0.079 0.000 1.181 10 A CA 0.895 52.927 52.037 -0.009 0.000 0.620 10 A CB -0.118 18.833 19.000 -0.083 0.000 0.821 10 A HN 0.016 nan 8.150 nan 0.000 0.443 11 R N -0.704 119.828 120.500 0.053 0.000 2.307 11 R HA 0.097 4.416 4.340 -0.035 0.000 0.199 11 R C 2.018 178.374 176.300 0.094 0.000 1.000 11 R CA 0.722 56.871 56.100 0.081 0.000 1.023 11 R CB -0.152 30.187 30.300 0.064 0.000 0.908 11 R HN 0.548 nan 8.270 nan 0.000 0.473 12 A N 0.360 123.242 122.820 0.103 0.000 1.887 12 A HA -0.063 4.236 4.320 -0.035 0.000 0.210 12 A C 1.681 179.366 177.584 0.167 0.000 1.221 12 A CA 0.219 52.322 52.037 0.110 0.000 0.635 12 A CB -0.535 18.520 19.000 0.091 0.000 0.881 12 A HN 0.200 nan 8.150 nan 0.000 0.456 13 F N 1.019 120.975 119.950 0.009 0.000 2.063 13 F HA -0.099 4.406 4.527 -0.037 0.000 0.298 13 F C 0.754 176.567 175.800 0.021 0.000 1.109 13 F CA 0.868 58.875 58.000 0.012 0.000 1.212 13 F CB -0.619 38.387 39.000 0.009 0.000 0.973 13 F HN 0.063 nan 8.300 nan 0.000 0.480 14 L N 0.157 121.507 121.223 0.211 0.000 2.417 14 L HA 0.220 4.539 4.340 -0.035 0.000 0.268 14 L C 0.847 177.738 176.870 0.036 0.000 1.158 14 L CA -0.545 54.352 54.840 0.094 0.000 0.819 14 L CB 0.475 42.641 42.059 0.178 0.000 1.112 14 L HN 0.019 nan 8.230 nan 0.000 0.458 15 S N 0.015 115.708 115.700 -0.012 0.000 2.593 15 S HA 0.092 4.541 4.470 -0.035 0.000 0.269 15 S C 0.776 175.381 174.600 0.008 0.000 1.334 15 S CA -0.552 57.638 58.200 -0.017 0.000 1.015 15 S CB 1.243 64.415 63.200 -0.047 0.000 0.912 15 S HN 0.680 nan 8.310 nan 0.000 0.541 16 E N 0.872 121.079 120.200 0.010 0.000 2.153 16 E HA -0.101 4.227 4.350 -0.035 0.000 0.194 16 E C 1.743 178.347 176.600 0.007 0.000 0.988 16 E CA 1.399 57.813 56.400 0.023 0.000 0.811 16 E CB -0.162 29.548 29.700 0.017 0.000 0.746 16 E HN 0.799 nan 8.360 nan 0.000 0.466 17 E N -0.489 119.699 120.200 -0.020 0.000 2.031 17 E HA -0.196 4.132 4.350 -0.035 0.000 0.193 17 E C 1.782 178.330 176.600 -0.086 0.000 0.994 17 E CA 1.195 57.569 56.400 -0.042 0.000 0.800 17 E CB -0.156 29.514 29.700 -0.051 0.000 0.752 17 E HN 0.147 nan 8.360 nan 0.000 0.447 18 M N 0.170 119.693 119.600 -0.128 0.000 2.080 18 M HA -0.116 4.343 4.480 -0.035 0.000 0.260 18 M C 1.889 178.036 176.300 -0.253 0.000 1.068 18 M CA 1.430 56.553 55.300 -0.295 0.000 1.109 18 M CB -0.354 32.117 32.600 -0.215 0.000 1.342 18 M HN 0.123 nan 8.290 nan 0.000 0.405 19 I N -0.673 119.910 120.570 0.022 0.000 2.151 19 I HA -0.345 3.804 4.170 -0.035 0.000 0.243 19 I C 2.324 178.581 176.117 0.233 0.000 1.080 19 I CA 1.429 62.870 61.300 0.234 0.000 1.339 19 I CB -0.984 37.151 38.000 0.224 0.000 1.039 19 I HN 0.321 nan 8.210 nan 0.000 0.409 20 A N 0.318 123.193 122.820 0.091 0.000 1.902 20 A HA -0.181 4.118 4.320 -0.035 0.000 0.217 20 A C 2.196 179.827 177.584 0.078 0.000 1.181 20 A CA 1.489 53.567 52.037 0.068 0.000 0.623 20 A CB -0.364 18.649 19.000 0.022 0.000 0.818 20 A HN 0.343 nan 8.150 nan 0.000 0.443 21 E N -0.808 119.389 120.200 -0.005 0.000 2.216 21 E HA -0.048 4.281 4.350 -0.035 0.000 0.192 21 E C 1.552 178.278 176.600 0.210 0.000 0.988 21 E CA 0.526 56.937 56.400 0.018 0.000 0.834 21 E CB -0.355 29.300 29.700 -0.075 0.000 0.772 21 E HN 0.635 nan 8.360 nan 0.000 0.479 22 F N 1.390 121.516 119.950 0.293 0.000 2.206 22 F HA -0.072 4.429 4.527 -0.042 0.000 0.298 22 F C 2.348 178.508 175.800 0.600 0.000 1.090 22 F CA 0.764 59.053 58.000 0.481 0.000 1.323 22 F CB -0.622 38.647 39.000 0.448 0.000 1.028 22 F HN -0.039 nan 8.300 nan 0.000 0.492 23 K N 0.851 121.593 120.400 0.570 0.000 2.057 23 K HA -0.095 4.204 4.320 -0.035 0.000 0.207 23 K C 2.161 178.889 176.600 0.213 0.000 1.049 23 K CA 1.408 57.793 56.287 0.164 0.000 0.931 23 K CB -0.792 31.610 32.500 -0.164 0.000 0.714 23 K HN 0.101 nan 8.250 nan 0.000 0.440 24 A N 0.648 123.592 122.820 0.206 0.000 1.859 24 A HA -0.168 4.131 4.320 -0.035 0.000 0.217 24 A C 2.407 180.116 177.584 0.209 0.000 1.198 24 A CA 2.671 54.805 52.037 0.162 0.000 0.629 24 A CB -1.420 17.659 19.000 0.133 0.000 0.830 24 A HN 0.418 nan 8.150 nan 0.000 0.446 25 A N -1.186 121.829 122.820 0.325 0.000 1.873 25 A HA -0.154 4.145 4.320 -0.035 0.000 0.218 25 A C 2.112 179.904 177.584 0.348 0.000 1.193 25 A CA 1.990 54.266 52.037 0.398 0.000 0.629 25 A CB -0.937 18.430 19.000 0.610 0.000 0.826 25 A HN 0.816 nan 8.150 nan 0.000 0.447 26 F N 1.346 121.306 119.950 0.015 0.000 2.065 26 F HA -0.239 4.277 4.527 -0.018 0.000 0.298 26 F C 1.792 177.547 175.800 -0.077 0.000 1.112 26 F CA 2.373 60.149 58.000 -0.373 0.000 1.212 26 F CB -0.374 38.433 39.000 -0.322 0.000 0.975 26 F HN 0.267 nan 8.300 nan 0.000 0.476 27 D N 0.018 120.475 120.400 0.094 0.000 2.221 27 D HA -0.226 4.393 4.640 -0.035 0.000 0.204 27 D C 2.293 178.556 176.300 -0.061 0.000 0.982 27 D CA 1.429 55.419 54.000 -0.017 0.000 0.857 27 D CB -0.352 40.476 40.800 0.047 0.000 0.934 27 D HN 0.393 nan 8.370 nan 0.000 0.475 28 M N -1.062 118.538 119.600 0.001 0.000 2.200 28 M HA -0.057 4.402 4.480 -0.035 0.000 0.265 28 M C 1.591 177.831 176.300 -0.101 0.000 1.066 28 M CA 0.870 56.142 55.300 -0.046 0.000 1.127 28 M CB 0.035 32.607 32.600 -0.047 0.000 1.379 28 M HN -0.081 nan 8.290 nan 0.000 0.420 29 F N 0.140 119.948 119.950 -0.237 0.000 2.186 29 F HA -0.152 4.360 4.527 -0.025 0.000 0.299 29 F C 1.240 176.848 175.800 -0.319 0.000 1.090 29 F CA 0.975 58.821 58.000 -0.257 0.000 1.307 29 F CB -0.291 38.521 39.000 -0.314 0.000 1.019 29 F HN 0.058 nan 8.300 nan 0.000 0.489 30 D N 0.416 120.645 120.400 -0.285 0.000 2.608 30 D HA 0.211 4.830 4.640 -0.035 0.000 0.224 30 D C 1.373 177.579 176.300 -0.157 0.000 1.123 30 D CA 0.366 54.180 54.000 -0.311 0.000 1.030 30 D CB 0.210 40.674 40.800 -0.561 0.000 1.093 30 D HN 0.179 nan 8.370 nan 0.000 0.497 31 A N 2.874 125.633 122.820 -0.102 0.000 1.903 31 A HA -0.247 4.051 4.320 -0.035 0.000 0.219 31 A C 1.772 179.324 177.584 -0.054 0.000 1.191 31 A CA 1.941 53.936 52.037 -0.071 0.000 0.638 31 A CB -0.373 18.592 19.000 -0.058 0.000 0.823 31 A HN 0.596 nan 8.150 nan 0.000 0.451 32 D N -1.870 118.502 120.400 -0.047 0.000 2.349 32 D HA 0.252 4.871 4.640 -0.035 0.000 0.224 32 D C 1.160 177.444 176.300 -0.026 0.000 1.029 32 D CA 0.873 54.855 54.000 -0.030 0.000 0.879 32 D CB -0.916 39.872 40.800 -0.020 0.000 0.906 32 D HN 0.893 nan 8.370 nan 0.000 0.528 33 G N -0.147 108.630 108.800 -0.038 0.000 2.203 33 G HA2 -0.260 3.678 3.960 -0.035 0.000 0.263 33 G HA3 -0.260 3.678 3.960 -0.035 0.000 0.263 33 G C 1.044 175.948 174.900 0.005 0.000 1.012 33 G CA 0.346 45.434 45.100 -0.020 0.000 0.749 33 G HN 0.697 nan 8.290 nan 0.000 0.512 34 G N -0.974 107.829 108.800 0.005 0.000 2.920 34 G HA2 0.500 4.439 3.960 -0.035 0.000 0.208 34 G HA3 0.500 4.439 3.960 -0.035 0.000 0.208 34 G C 1.597 176.535 174.900 0.063 0.000 1.159 34 G CA 1.566 46.682 45.100 0.026 0.000 0.784 34 G HN 1.943 nan 8.290 nan 0.000 0.535 35 G N 0.179 109.043 108.800 0.107 0.000 2.213 35 G HA2 -0.174 3.765 3.960 -0.035 0.000 0.226 35 G HA3 -0.174 3.765 3.960 -0.035 0.000 0.226 35 G C -0.111 174.977 174.900 0.314 0.000 0.992 35 G CA 0.392 45.615 45.100 0.206 0.000 0.632 35 G HN 0.971 nan 8.290 nan 0.000 0.511 36 D N -0.401 120.117 120.400 0.196 0.000 2.596 36 D HA 0.597 5.216 4.640 -0.035 0.000 0.234 36 D C -0.312 176.014 176.300 0.043 0.000 1.181 36 D CA -0.992 53.135 54.000 0.211 0.000 0.856 36 D CB 0.743 41.633 40.800 0.151 0.000 1.498 36 D HN 0.275 nan 8.370 nan 0.000 0.446 37 I N 1.247 121.834 120.570 0.029 0.000 2.315 37 I HA 0.305 4.454 4.170 -0.035 0.000 0.291 37 I C 0.707 176.835 176.117 0.018 0.000 1.006 37 I CA -0.535 60.744 61.300 -0.035 0.000 1.265 37 I CB 1.247 39.198 38.000 -0.082 0.000 1.387 37 I HN 0.470 nan 8.210 nan 0.000 0.475 38 S N 2.341 118.051 115.700 0.016 0.000 2.730 38 S HA 0.263 4.712 4.470 -0.035 0.000 0.284 38 S C 1.259 175.879 174.600 0.033 0.000 1.153 38 S CA -0.109 58.105 58.200 0.024 0.000 0.995 38 S CB 1.449 64.659 63.200 0.017 0.000 1.058 38 S HN 0.750 nan 8.310 nan 0.000 0.552 39 T N -1.207 113.365 114.554 0.030 0.000 2.833 39 T HA -0.152 4.176 4.350 -0.035 0.000 0.269 39 T C 1.591 176.313 174.700 0.036 0.000 1.054 39 T CA 1.406 63.527 62.100 0.035 0.000 1.135 39 T CB -0.567 68.317 68.868 0.027 0.000 0.869 39 T HN 0.711 nan 8.240 nan 0.000 0.466 40 K N 1.393 121.808 120.400 0.026 0.000 2.032 40 K HA -0.195 4.103 4.320 -0.035 0.000 0.209 40 K C 2.326 178.941 176.600 0.026 0.000 1.048 40 K CA 1.802 58.102 56.287 0.020 0.000 0.927 40 K CB -0.182 32.324 32.500 0.011 0.000 0.712 40 K HN 0.557 nan 8.250 nan 0.000 0.441 41 E N 0.531 120.751 120.200 0.032 0.000 2.077 41 E HA -0.209 4.120 4.350 -0.035 0.000 0.193 41 E C 2.043 178.708 176.600 0.107 0.000 0.989 41 E CA 1.048 57.475 56.400 0.046 0.000 0.800 41 E CB -0.132 29.588 29.700 0.033 0.000 0.746 41 E HN 0.185 nan 8.360 nan 0.000 0.452 42 L N 0.881 122.189 121.223 0.142 0.000 2.017 42 L HA -0.054 4.264 4.340 -0.035 0.000 0.208 42 L C 2.251 179.204 176.870 0.137 0.000 1.073 42 L CA 2.232 57.199 54.840 0.211 0.000 0.745 42 L CB -1.015 41.127 42.059 0.139 0.000 0.894 42 L HN 0.122 nan 8.230 nan 0.000 0.432 43 G N -2.239 106.608 108.800 0.077 0.000 2.432 43 G HA2 -0.233 3.705 3.960 -0.035 0.000 0.219 43 G HA3 -0.233 3.705 3.960 -0.035 0.000 0.219 43 G C 1.444 176.360 174.900 0.026 0.000 1.135 43 G CA 1.160 46.289 45.100 0.049 0.000 0.767 43 G HN 0.431 nan 8.290 nan 0.000 0.550 44 T N 0.770 115.332 114.554 0.014 0.000 2.674 44 T HA -0.115 4.214 4.350 -0.035 0.000 0.265 44 T C 2.571 177.243 174.700 -0.046 0.000 1.039 44 T CA 1.349 63.438 62.100 -0.017 0.000 1.150 44 T CB -0.314 68.539 68.868 -0.026 0.000 0.864 44 T HN 0.054 nan 8.240 nan 0.000 0.427 45 V N 1.547 121.413 119.914 -0.081 0.000 2.407 45 V HA -0.169 3.930 4.120 -0.035 0.000 0.248 45 V C 2.471 178.522 176.094 -0.073 0.000 1.055 45 V CA 1.573 63.773 62.300 -0.167 0.000 1.049 45 V CB -0.636 30.914 31.823 -0.455 0.000 0.662 45 V HN 0.493 nan 8.190 nan 0.000 0.455 46 M N -0.864 118.742 119.600 0.010 0.000 2.159 46 M HA -0.182 4.277 4.480 -0.035 0.000 0.263 46 M C 2.428 178.735 176.300 0.011 0.000 1.063 46 M CA 1.771 57.093 55.300 0.036 0.000 1.110 46 M CB -0.444 32.195 32.600 0.066 0.000 1.374 46 M HN 0.218 nan 8.290 nan 0.000 0.411 47 R N -0.094 120.407 120.500 0.001 0.000 2.096 47 R HA -0.050 4.269 4.340 -0.035 0.000 0.235 47 R C 2.100 178.391 176.300 -0.015 0.000 1.127 47 R CA 1.140 57.237 56.100 -0.005 0.000 0.968 47 R CB -0.217 30.080 30.300 -0.005 0.000 0.861 47 R HN 0.394 nan 8.270 nan 0.000 0.440 48 M N 0.410 119.990 119.600 -0.033 0.000 2.374 48 M HA -0.092 4.366 4.480 -0.035 0.000 0.264 48 M C 1.340 177.624 176.300 -0.027 0.000 1.067 48 M CA 1.268 56.545 55.300 -0.039 0.000 1.103 48 M CB -0.195 32.363 32.600 -0.069 0.000 1.402 48 M HN 0.152 nan 8.290 nan 0.000 0.444 49 L N -0.223 120.989 121.223 -0.017 0.000 2.848 49 L HA 0.256 4.575 4.340 -0.035 0.000 0.240 49 L C 1.388 178.262 176.870 0.006 0.000 1.232 49 L CA -0.037 54.801 54.840 -0.002 0.000 1.031 49 L CB -0.486 41.580 42.059 0.012 0.000 1.338 49 L HN 0.541 nan 8.230 nan 0.000 0.509 50 G N -0.323 108.478 108.800 0.002 0.000 2.417 50 G HA2 -0.331 3.608 3.960 -0.035 0.000 0.233 50 G HA3 -0.331 3.608 3.960 -0.035 0.000 0.233 50 G C 0.401 175.306 174.900 0.008 0.000 1.103 50 G CA 0.080 45.183 45.100 0.005 0.000 0.647 50 G HN 0.475 nan 8.290 nan 0.000 0.512 51 Q N 0.240 120.048 119.800 0.014 0.000 2.492 51 Q HA 0.557 4.876 4.340 -0.035 0.000 0.238 51 Q C 0.316 176.325 176.000 0.014 0.000 1.045 51 Q CA 0.506 56.319 55.803 0.016 0.000 0.934 51 Q CB 0.378 29.129 28.738 0.023 0.000 1.276 51 Q HN 0.342 nan 8.270 nan 0.000 0.521 52 N N 0.530 119.239 118.700 0.014 0.000 2.757 52 N HA 0.303 5.022 4.740 -0.035 0.000 0.296 52 N C -2.698 172.821 175.510 0.015 0.000 1.874 52 N CA -1.678 51.380 53.050 0.012 0.000 0.885 52 N CB 0.474 38.967 38.487 0.009 0.000 1.242 52 N HN 0.350 nan 8.380 nan 0.000 0.488 53 P HA 0.232 nan 4.420 nan 0.000 0.274 53 P C -0.170 177.141 177.300 0.017 0.000 1.231 53 P CA -0.214 62.898 63.100 0.021 0.000 0.790 53 P CB 0.685 32.403 31.700 0.029 0.000 0.951 54 T N -1.025 113.539 114.554 0.015 0.000 2.881 54 T HA 0.253 4.582 4.350 -0.035 0.000 0.278 54 T C 1.108 175.816 174.700 0.014 0.000 0.982 54 T CA -0.798 61.310 62.100 0.013 0.000 0.989 54 T CB 1.020 69.894 68.868 0.010 0.000 1.058 54 T HN 0.143 nan 8.240 nan 0.000 0.529 55 K N 0.349 120.757 120.400 0.013 0.000 2.152 55 K HA -0.131 4.167 4.320 -0.035 0.000 0.206 55 K C 2.020 178.628 176.600 0.013 0.000 1.048 55 K CA 1.370 57.666 56.287 0.013 0.000 0.933 55 K CB -0.467 32.040 32.500 0.011 0.000 0.721 55 K HN 0.768 nan 8.250 nan 0.000 0.447 56 E N 0.769 120.975 120.200 0.011 0.000 2.031 56 E HA -0.146 4.182 4.350 -0.035 0.000 0.193 56 E C 1.796 178.402 176.600 0.010 0.000 0.994 56 E CA 1.614 58.020 56.400 0.009 0.000 0.800 56 E CB 0.071 29.776 29.700 0.007 0.000 0.752 56 E HN 0.362 nan 8.360 nan 0.000 0.447 57 E N -0.132 120.075 120.200 0.012 0.000 2.051 57 E HA -0.189 4.139 4.350 -0.035 0.000 0.192 57 E C 2.218 178.828 176.600 0.017 0.000 0.991 57 E CA 1.136 57.544 56.400 0.013 0.000 0.799 57 E CB -0.159 29.550 29.700 0.015 0.000 0.748 57 E HN 0.243 nan 8.360 nan 0.000 0.449 58 L N 1.219 122.455 121.223 0.021 0.000 2.046 58 L HA -0.218 4.101 4.340 -0.035 0.000 0.208 58 L C 2.097 178.979 176.870 0.021 0.000 1.077 58 L CA 0.989 55.845 54.840 0.027 0.000 0.747 58 L CB -0.388 41.690 42.059 0.031 0.000 0.896 58 L HN 0.076 nan 8.230 nan 0.000 0.432 59 D N 0.281 120.691 120.400 0.016 0.000 2.104 59 D HA -0.205 4.414 4.640 -0.035 0.000 0.194 59 D C 2.229 178.534 176.300 0.008 0.000 0.994 59 D CA 1.687 55.694 54.000 0.012 0.000 0.830 59 D CB -0.090 40.716 40.800 0.009 0.000 0.959 59 D HN 0.345 nan 8.370 nan 0.000 0.452 60 A N 0.472 123.296 122.820 0.006 0.000 1.933 60 A HA -0.126 4.173 4.320 -0.035 0.000 0.218 60 A C 2.393 179.977 177.584 -0.000 0.000 1.175 60 A CA 0.847 52.885 52.037 0.002 0.000 0.628 60 A CB -0.606 18.395 19.000 0.002 0.000 0.814 60 A HN 0.212 nan 8.150 nan 0.000 0.444 61 I N -0.588 119.985 120.570 0.005 0.000 2.286 61 I HA -0.193 3.955 4.170 -0.035 0.000 0.245 61 I C 2.211 178.326 176.117 -0.004 0.000 1.104 61 I CA 1.081 62.382 61.300 0.001 0.000 1.397 61 I CB -0.193 37.814 38.000 0.012 0.000 1.072 61 I HN 0.291 nan 8.210 nan 0.000 0.417 62 I N 0.505 121.078 120.570 0.004 0.000 2.353 62 I HA -0.252 3.897 4.170 -0.035 0.000 0.248 62 I C 2.533 178.648 176.117 -0.003 0.000 1.119 62 I CA 1.136 62.439 61.300 0.004 0.000 1.417 62 I CB -0.335 37.674 38.000 0.015 0.000 1.078 62 I HN 0.274 nan 8.210 nan 0.000 0.421 63 E N 1.396 121.594 120.200 -0.003 0.000 2.209 63 E HA -0.320 4.009 4.350 -0.035 0.000 0.196 63 E C 1.932 178.522 176.600 -0.016 0.000 0.993 63 E CA 1.494 57.889 56.400 -0.007 0.000 0.819 63 E CB 0.058 29.755 29.700 -0.005 0.000 0.745 63 E HN 0.402 nan 8.360 nan 0.000 0.477 64 E N -0.018 120.169 120.200 -0.022 0.000 2.204 64 E HA -0.134 4.194 4.350 -0.035 0.000 0.194 64 E C 1.735 178.310 176.600 -0.043 0.000 0.989 64 E CA 1.516 57.897 56.400 -0.032 0.000 0.824 64 E CB 0.291 29.969 29.700 -0.035 0.000 0.756 64 E HN 0.298 nan 8.360 nan 0.000 0.477 65 V N -2.208 117.681 119.914 -0.042 0.000 3.477 65 V HA 0.250 4.348 4.120 -0.035 0.000 0.297 65 V C 0.390 176.461 176.094 -0.037 0.000 1.433 65 V CA 0.104 62.372 62.300 -0.054 0.000 1.052 65 V CB 0.173 31.952 31.823 -0.074 0.000 0.895 65 V HN -0.008 nan 8.190 nan 0.000 0.438 66 D N 2.300 122.687 120.400 -0.021 0.000 2.455 66 D HA 0.142 4.761 4.640 -0.035 0.000 0.234 66 D C 1.263 177.554 176.300 -0.015 0.000 1.224 66 D CA 0.115 54.109 54.000 -0.010 0.000 0.999 66 D CB 0.594 41.394 40.800 -0.001 0.000 1.072 66 D HN 0.372 nan 8.370 nan 0.000 0.514 67 E N 1.793 121.981 120.200 -0.020 0.000 2.427 67 E HA -0.078 4.251 4.350 -0.035 0.000 0.196 67 E C 0.650 177.242 176.600 -0.013 0.000 1.028 67 E CA 0.456 56.843 56.400 -0.021 0.000 0.864 67 E CB 0.261 29.943 29.700 -0.030 0.000 0.813 67 E HN 0.631 nan 8.360 nan 0.000 0.514 68 D N -0.963 119.434 120.400 -0.006 0.000 2.433 68 D HA 0.099 4.718 4.640 -0.035 0.000 0.211 68 D C 1.192 177.493 176.300 0.002 0.000 1.114 68 D CA 0.326 54.325 54.000 -0.001 0.000 0.837 68 D CB 0.061 40.863 40.800 0.003 0.000 0.984 68 D HN 0.055 nan 8.370 nan 0.000 0.505 69 G N 1.034 109.835 108.800 0.001 0.000 2.225 69 G HA2 -0.354 3.585 3.960 -0.035 0.000 0.267 69 G HA3 -0.354 3.585 3.960 -0.035 0.000 0.267 69 G C 1.029 175.934 174.900 0.008 0.000 1.024 69 G CA 0.915 46.017 45.100 0.003 0.000 0.784 69 G HN 0.658 nan 8.290 nan 0.000 0.507 70 S N -1.188 114.519 115.700 0.012 0.000 2.527 70 S HA 0.369 4.818 4.470 -0.035 0.000 0.222 70 S C 2.299 176.910 174.600 0.018 0.000 0.985 70 S CA 1.268 59.479 58.200 0.017 0.000 0.921 70 S CB 0.128 63.342 63.200 0.024 0.000 0.772 70 S HN 2.332 nan 8.310 nan 0.000 0.529 71 G N 1.009 109.819 108.800 0.017 0.000 2.159 71 G HA2 -0.233 3.705 3.960 -0.035 0.000 0.256 71 G HA3 -0.233 3.705 3.960 -0.035 0.000 0.256 71 G C 0.212 175.126 174.900 0.024 0.000 0.977 71 G CA 0.621 45.731 45.100 0.017 0.000 0.652 71 G HN 1.407 nan 8.290 nan 0.000 0.531 72 T N -1.940 112.633 114.554 0.032 0.000 2.883 72 T HA 0.746 5.075 4.350 -0.035 0.000 0.296 72 T C -0.361 174.376 174.700 0.062 0.000 1.117 72 T CA -0.912 61.215 62.100 0.045 0.000 1.006 72 T CB 2.440 71.338 68.868 0.050 0.000 1.191 72 T HN 0.604 nan 8.240 nan 0.000 0.508 73 I N 2.873 123.495 120.570 0.087 0.000 2.339 73 I HA 0.360 4.508 4.170 -0.035 0.000 0.290 73 I C 0.004 176.259 176.117 0.229 0.000 0.994 73 I CA -0.808 60.569 61.300 0.128 0.000 1.191 73 I CB 1.195 39.279 38.000 0.140 0.000 1.343 73 I HN 0.820 nan 8.210 nan 0.000 0.458 74 D N 4.801 125.305 120.400 0.173 0.000 2.451 74 D HA 0.035 4.654 4.640 -0.035 0.000 0.259 74 D C 0.859 177.179 176.300 0.034 0.000 1.201 74 D CA -0.359 53.747 54.000 0.178 0.000 1.028 74 D CB 0.599 41.456 40.800 0.094 0.000 1.095 74 D HN 0.395 nan 8.370 nan 0.000 0.539 75 F N 0.224 119.883 119.950 -0.485 0.000 2.134 75 F HA -0.111 4.396 4.527 -0.034 0.000 0.299 75 F C 2.043 177.707 175.800 -0.227 0.000 1.097 75 F CA 1.491 59.038 58.000 -0.755 0.000 1.264 75 F CB -0.100 38.390 39.000 -0.850 0.000 1.001 75 F HN 0.244 nan 8.300 nan 0.000 0.479 76 E N 0.566 120.636 120.200 -0.218 0.000 2.077 76 E HA -0.206 4.123 4.350 -0.035 0.000 0.193 76 E C 2.078 178.547 176.600 -0.217 0.000 0.989 76 E CA 1.634 57.893 56.400 -0.236 0.000 0.800 76 E CB -0.511 29.137 29.700 -0.087 0.000 0.746 76 E HN 0.615 nan 8.360 nan 0.000 0.452 77 E N -0.091 120.037 120.200 -0.120 0.000 2.204 77 E HA -0.132 4.197 4.350 -0.035 0.000 0.194 77 E C 1.831 178.359 176.600 -0.120 0.000 0.989 77 E CA 0.453 56.796 56.400 -0.095 0.000 0.824 77 E CB -0.231 29.451 29.700 -0.029 0.000 0.756 77 E HN 0.143 nan 8.360 nan 0.000 0.477 78 F N 1.406 121.183 119.950 -0.289 0.000 2.146 78 F HA -0.131 4.384 4.527 -0.021 0.000 0.298 78 F C 1.833 177.342 175.800 -0.485 0.000 1.096 78 F CA 1.193 58.998 58.000 -0.326 0.000 1.275 78 F CB -0.026 38.849 39.000 -0.208 0.000 1.008 78 F HN -0.089 nan 8.300 nan 0.000 0.480 79 L N -0.724 120.144 121.223 -0.591 0.000 1.994 79 L HA -0.249 4.070 4.340 -0.035 0.000 0.208 79 L C 2.391 178.995 176.870 -0.443 0.000 1.071 79 L CA 1.233 55.724 54.840 -0.582 0.000 0.745 79 L CB -1.050 40.733 42.059 -0.461 0.000 0.892 79 L HN -0.025 nan 8.230 nan 0.000 0.431 80 V N 0.163 119.878 119.914 -0.333 0.000 2.324 80 V HA -0.379 3.720 4.120 -0.035 0.000 0.250 80 V C 2.425 178.346 176.094 -0.288 0.000 1.060 80 V CA 2.391 64.536 62.300 -0.259 0.000 1.042 80 V CB -0.580 31.126 31.823 -0.196 0.000 0.650 80 V HN 0.594 nan 8.190 nan 0.000 0.450 81 M N -1.356 118.032 119.600 -0.353 0.000 2.460 81 M HA -0.108 4.350 4.480 -0.035 0.000 0.263 81 M C 1.826 177.878 176.300 -0.413 0.000 1.071 81 M CA 1.811 56.901 55.300 -0.350 0.000 1.096 81 M CB -0.075 32.308 32.600 -0.361 0.000 1.408 81 M HN 0.277 nan 8.290 nan 0.000 0.463 82 M N -1.184 118.089 119.600 -0.545 0.000 2.657 82 M HA 0.017 4.476 4.480 -0.035 0.000 0.262 82 M C 1.926 178.085 176.300 -0.235 0.000 1.213 82 M CA 0.321 55.306 55.300 -0.525 0.000 1.182 82 M CB 0.069 32.038 32.600 -1.051 0.000 1.303 82 M HN 0.122 nan 8.290 nan 0.000 0.501 83 V N 1.654 121.451 119.914 -0.195 0.000 2.261 83 V HA -0.299 3.800 4.120 -0.035 0.000 0.246 83 V C 2.473 178.499 176.094 -0.113 0.000 1.047 83 V CA 2.447 64.710 62.300 -0.061 0.000 1.015 83 V CB -0.887 30.873 31.823 -0.106 0.000 0.642 83 V HN 0.536 nan 8.190 nan 0.000 0.446 84 R N 0.026 120.423 120.500 -0.171 0.000 2.185 84 R HA -0.260 4.059 4.340 -0.035 0.000 0.247 84 R C 2.179 178.419 176.300 -0.100 0.000 1.159 84 R CA 2.037 58.048 56.100 -0.147 0.000 0.988 84 R CB -0.435 29.776 30.300 -0.148 0.000 0.871 84 R HN 0.486 nan 8.270 nan 0.000 0.458 85 Q N 0.620 120.360 119.800 -0.099 0.000 2.123 85 Q HA -0.059 4.260 4.340 -0.035 0.000 0.199 85 Q C 2.027 178.029 176.000 0.002 0.000 0.966 85 Q CA 1.769 57.536 55.803 -0.060 0.000 0.845 85 Q CB 0.020 28.702 28.738 -0.092 0.000 0.907 85 Q HN 0.524 nan 8.270 nan 0.000 0.439 86 M N 0.157 119.785 119.600 0.047 0.000 2.156 86 M HA -0.071 4.388 4.480 -0.035 0.000 0.264 86 M C 1.105 177.479 176.300 0.123 0.000 1.067 86 M CA 0.964 56.336 55.300 0.120 0.000 1.131 86 M CB -0.033 32.703 32.600 0.226 0.000 1.368 86 M HN -0.124 nan 8.290 nan 0.000 0.416 87 K N 0.000 120.452 120.400 0.087 0.000 0.000 87 K HA 0.000 4.299 4.320 -0.035 0.000 0.000 87 K CA 0.000 56.319 56.287 0.054 0.000 0.000 87 K CB 0.000 32.462 32.500 -0.063 0.000 0.000 87 K HN 0.000 nan 8.250 nan 0.000 0.000