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 1u2w_1_B DATA FIRST_RESID 11 DATA SEQUENCE GYDEEKVNRI QGDLQTVDIS GVSQILKAIA DENRAKITYA LCQDEELCVC DATA SEQUENCE DIANILGVTI ANASHHLRTL YKQGVVNFRK EGKLALYSLG DEHIRQIMMI DATA SEQUENCE ALAHKKE 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 11 G C 0.000 174.979 174.900 0.131 0.000 0.946 11 G CA 0.000 45.144 45.100 0.074 0.000 0.502 12 Y N 0.675 120.975 120.300 -0.001 0.000 2.361 12 Y HA 0.498 5.048 4.550 -0.001 0.000 0.328 12 Y C -0.027 175.872 175.900 -0.001 0.000 1.044 12 Y CA -0.316 57.784 58.100 -0.001 0.000 1.085 12 Y CB 1.803 40.263 38.460 -0.000 0.000 1.194 12 Y HN 0.672 nan 8.280 nan 0.000 0.438 13 D N 4.023 124.073 120.400 -0.585 0.000 2.708 13 D HA -0.204 4.436 4.640 -0.001 0.000 0.236 13 D C 0.927 177.130 176.300 -0.162 0.000 1.146 13 D CA 1.275 55.016 54.000 -0.432 0.000 0.662 13 D CB -0.019 40.451 40.800 -0.551 0.000 1.059 13 D HN 0.843 nan 8.370 nan 0.000 0.428 14 E N 0.009 120.151 120.200 -0.097 0.000 2.118 14 E HA -0.208 4.141 4.350 -0.001 0.000 0.195 14 E C 1.809 178.388 176.600 -0.034 0.000 0.992 14 E CA 1.039 57.418 56.400 -0.036 0.000 0.804 14 E CB 0.054 29.743 29.700 -0.018 0.000 0.741 14 E HN 0.676 nan 8.360 nan 0.000 0.458 15 E N 1.008 121.178 120.200 -0.050 0.000 2.028 15 E HA -0.195 4.154 4.350 -0.001 0.000 0.191 15 E C 2.170 178.749 176.600 -0.034 0.000 0.988 15 E CA 1.239 57.616 56.400 -0.038 0.000 0.799 15 E CB 0.053 29.727 29.700 -0.043 0.000 0.755 15 E HN 0.058 nan 8.360 nan 0.000 0.447 16 K N 0.217 120.588 120.400 -0.048 0.000 2.026 16 K HA -0.134 4.186 4.320 -0.001 0.000 0.208 16 K C 2.074 178.665 176.600 -0.015 0.000 1.048 16 K CA 1.438 57.704 56.287 -0.034 0.000 0.929 16 K CB -0.077 32.397 32.500 -0.044 0.000 0.713 16 K HN 0.031 nan 8.250 nan 0.000 0.439 17 V N 2.355 122.262 119.914 -0.010 0.000 2.282 17 V HA -0.308 3.811 4.120 -0.001 0.000 0.249 17 V C 2.107 178.205 176.094 0.006 0.000 1.057 17 V CA 2.150 64.457 62.300 0.012 0.000 1.032 17 V CB -0.775 31.067 31.823 0.031 0.000 0.645 17 V HN 0.438 nan 8.190 nan 0.000 0.447 18 N N -0.058 118.641 118.700 -0.001 0.000 2.069 18 N HA -0.196 4.544 4.740 -0.001 0.000 0.191 18 N C 1.983 177.491 175.510 -0.003 0.000 1.031 18 N CA 1.789 54.838 53.050 -0.002 0.000 0.852 18 N CB -0.488 37.995 38.487 -0.006 0.000 1.018 18 N HN 0.478 nan 8.380 nan 0.000 0.423 19 R N 0.729 121.225 120.500 -0.006 0.000 2.073 19 R HA -0.023 4.317 4.340 -0.001 0.000 0.234 19 R C 1.999 178.297 176.300 -0.003 0.000 1.134 19 R CA 1.029 57.125 56.100 -0.006 0.000 0.952 19 R CB -0.208 30.086 30.300 -0.009 0.000 0.850 19 R HN 0.138 nan 8.270 nan 0.000 0.433 20 I N 1.247 121.816 120.570 -0.001 0.000 2.252 20 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 20 I C 2.337 178.456 176.117 0.002 0.000 1.102 20 I CA 1.411 62.712 61.300 0.001 0.000 1.385 20 I CB -0.954 37.049 38.000 0.005 0.000 1.064 20 I HN 0.402 nan 8.210 nan 0.000 0.414 21 Q N 0.557 120.360 119.800 0.004 0.000 2.112 21 Q HA -0.181 4.159 4.340 -0.001 0.000 0.206 21 Q C 2.313 178.314 176.000 0.001 0.000 0.987 21 Q CA 1.754 57.559 55.803 0.004 0.000 0.858 21 Q CB -0.466 28.275 28.738 0.006 0.000 0.905 21 Q HN 0.625 nan 8.270 nan 0.000 0.420 22 G N 0.969 109.769 108.800 -0.001 0.000 2.418 22 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.217 22 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.217 22 G C 1.084 175.982 174.900 -0.003 0.000 1.158 22 G CA 1.118 46.216 45.100 -0.002 0.000 0.771 22 G HN 0.282 nan 8.290 nan 0.000 0.545 23 D N 0.421 120.819 120.400 -0.003 0.000 2.117 23 D HA -0.039 4.601 4.640 -0.001 0.000 0.198 23 D C 2.663 178.960 176.300 -0.005 0.000 0.982 23 D CA 0.498 54.495 54.000 -0.004 0.000 0.828 23 D CB -0.322 40.475 40.800 -0.004 0.000 0.967 23 D HN 0.292 nan 8.370 nan 0.000 0.464 24 L N 0.244 121.464 121.223 -0.004 0.000 2.042 24 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 24 L C 2.689 179.557 176.870 -0.005 0.000 1.076 24 L CA 1.376 56.214 54.840 -0.005 0.000 0.749 24 L CB -0.474 41.584 42.059 -0.002 0.000 0.893 24 L HN 0.178 nan 8.230 nan 0.000 0.432 25 Q N -0.051 119.747 119.800 -0.004 0.000 2.181 25 Q HA -0.219 4.120 4.340 -0.001 0.000 0.205 25 Q C 1.887 177.884 176.000 -0.005 0.000 0.980 25 Q CA 2.109 57.910 55.803 -0.004 0.000 0.862 25 Q CB -0.058 28.678 28.738 -0.003 0.000 0.905 25 Q HN 0.573 nan 8.270 nan 0.000 0.429 26 T N -2.726 111.824 114.554 -0.006 0.000 3.160 26 T HA 0.152 4.502 4.350 -0.001 0.000 0.257 26 T C 0.359 175.054 174.700 -0.009 0.000 1.147 26 T CA -0.018 62.078 62.100 -0.007 0.000 1.064 26 T CB 0.487 69.351 68.868 -0.007 0.000 0.949 26 T HN 0.060 nan 8.240 nan 0.000 0.526 27 V N 1.456 121.364 119.914 -0.010 0.000 2.680 27 V HA 0.424 4.543 4.120 -0.001 0.000 0.309 27 V C -0.783 175.303 176.094 -0.014 0.000 1.052 27 V CA -0.999 61.293 62.300 -0.014 0.000 0.908 27 V CB 1.920 33.735 31.823 -0.015 0.000 1.001 27 V HN 0.272 nan 8.190 nan 0.000 0.431 28 D N 4.792 125.182 120.400 -0.017 0.000 2.688 28 D HA 0.131 4.771 4.640 -0.001 0.000 0.228 28 D C 1.160 177.449 176.300 -0.018 0.000 1.116 28 D CA 0.056 54.047 54.000 -0.017 0.000 1.023 28 D CB -0.004 40.785 40.800 -0.019 0.000 1.100 28 D HN 0.389 nan 8.370 nan 0.000 0.487 29 I N 0.395 120.956 120.570 -0.014 0.000 2.315 29 I HA -0.197 3.973 4.170 -0.001 0.000 0.248 29 I C 2.168 178.278 176.117 -0.013 0.000 1.117 29 I CA 0.583 61.874 61.300 -0.014 0.000 1.404 29 I CB -0.737 37.256 38.000 -0.011 0.000 1.071 29 I HN 0.288 nan 8.210 nan 0.000 0.419 30 S N 1.107 116.800 115.700 -0.010 0.000 2.374 30 S HA -0.179 4.291 4.470 -0.001 0.000 0.227 30 S C 2.108 176.702 174.600 -0.010 0.000 1.037 30 S CA 1.943 60.138 58.200 -0.008 0.000 1.024 30 S CB -0.506 62.690 63.200 -0.006 0.000 0.861 30 S HN 0.546 nan 8.310 nan 0.000 0.456 31 G N 0.218 109.010 108.800 -0.013 0.000 2.421 31 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.217 31 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.217 31 G C 1.471 176.360 174.900 -0.019 0.000 1.143 31 G CA 0.871 45.961 45.100 -0.016 0.000 0.784 31 G HN 0.473 nan 8.290 nan 0.000 0.541 32 V N 1.102 121.003 119.914 -0.021 0.000 2.307 32 V HA -0.194 3.926 4.120 -0.001 0.000 0.245 32 V C 3.100 179.183 176.094 -0.017 0.000 1.045 32 V CA 2.246 64.531 62.300 -0.024 0.000 1.024 32 V CB -0.353 31.453 31.823 -0.027 0.000 0.651 32 V HN 0.537 nan 8.190 nan 0.000 0.449 33 S N -0.550 115.142 115.700 -0.013 0.000 2.365 33 S HA -0.356 4.114 4.470 -0.001 0.000 0.225 33 S C 2.031 176.628 174.600 -0.005 0.000 1.039 33 S CA 2.418 60.613 58.200 -0.008 0.000 1.033 33 S CB -0.343 62.853 63.200 -0.006 0.000 0.887 33 S HN 0.696 nan 8.310 nan 0.000 0.447 34 Q N 0.104 119.901 119.800 -0.005 0.000 2.061 34 Q HA -0.055 4.285 4.340 -0.001 0.000 0.204 34 Q C 2.298 178.297 176.000 -0.002 0.000 0.984 34 Q CA 1.909 57.710 55.803 -0.002 0.000 0.846 34 Q CB -0.322 28.413 28.738 -0.005 0.000 0.902 34 Q HN 0.688 nan 8.270 nan 0.000 0.421 35 I N 0.382 120.948 120.570 -0.007 0.000 2.315 35 I HA -0.246 3.924 4.170 -0.001 0.000 0.248 35 I C 1.778 177.895 176.117 0.001 0.000 1.117 35 I CA 0.845 62.142 61.300 -0.004 0.000 1.404 35 I CB 0.133 38.128 38.000 -0.009 0.000 1.071 35 I HN 0.230 nan 8.210 nan 0.000 0.419 36 L N 0.733 121.954 121.223 -0.003 0.000 2.093 36 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 36 L C 2.562 179.434 176.870 0.003 0.000 1.085 36 L CA 1.345 56.184 54.840 -0.001 0.000 0.755 36 L CB -0.698 41.357 42.059 -0.007 0.000 0.904 36 L HN 0.256 nan 8.230 nan 0.000 0.435 37 K N 0.937 121.340 120.400 0.004 0.000 2.057 37 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 37 K C 2.152 178.760 176.600 0.014 0.000 1.049 37 K CA 1.393 57.686 56.287 0.009 0.000 0.931 37 K CB -0.109 32.397 32.500 0.010 0.000 0.714 37 K HN 0.213 nan 8.250 nan 0.000 0.440 38 A N 1.332 124.161 122.820 0.014 0.000 1.908 38 A HA -0.131 4.189 4.320 -0.001 0.000 0.218 38 A C 2.097 179.691 177.584 0.016 0.000 1.181 38 A CA 1.714 53.762 52.037 0.019 0.000 0.627 38 A CB -0.549 18.460 19.000 0.016 0.000 0.818 38 A HN 0.392 nan 8.150 nan 0.000 0.445 39 I N -0.532 120.046 120.570 0.014 0.000 2.500 39 I HA -0.133 4.036 4.170 -0.001 0.000 0.252 39 I C 2.827 178.947 176.117 0.005 0.000 1.142 39 I CA 0.763 62.071 61.300 0.013 0.000 1.451 39 I CB -0.230 37.782 38.000 0.021 0.000 1.093 39 I HN 0.314 nan 8.210 nan 0.000 0.430 40 A N 0.191 123.013 122.820 0.004 0.000 1.972 40 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 40 A C 1.073 178.652 177.584 -0.009 0.000 1.169 40 A CA 0.889 52.926 52.037 -0.000 0.000 0.635 40 A CB -0.807 18.194 19.000 0.003 0.000 0.810 40 A HN 0.465 nan 8.150 nan 0.000 0.446 41 D N -0.849 119.545 120.400 -0.009 0.000 2.571 41 D HA 0.035 4.675 4.640 -0.001 0.000 0.231 41 D C 1.140 177.407 176.300 -0.055 0.000 1.133 41 D CA 0.696 54.683 54.000 -0.020 0.000 0.862 41 D CB 0.580 41.374 40.800 -0.010 0.000 1.179 41 D HN 0.332 nan 8.370 nan 0.000 0.474 42 E N 3.036 123.204 120.200 -0.053 0.000 2.077 42 E HA -0.246 4.103 4.350 -0.001 0.000 0.193 42 E C 1.116 177.658 176.600 -0.096 0.000 0.989 42 E CA 1.963 58.328 56.400 -0.059 0.000 0.800 42 E CB -0.126 29.549 29.700 -0.041 0.000 0.746 42 E HN 0.698 nan 8.360 nan 0.000 0.452 43 N N -0.744 117.852 118.700 -0.174 0.000 2.188 43 N HA -0.052 4.688 4.740 -0.001 0.000 0.184 43 N C 1.841 177.192 175.510 -0.265 0.000 1.018 43 N CA 0.820 53.714 53.050 -0.260 0.000 0.858 43 N CB -0.018 38.176 38.487 -0.488 0.000 0.989 43 N HN 0.061 nan 8.380 nan 0.000 0.426 44 R N 0.482 120.817 120.500 -0.276 0.000 2.115 44 R HA 0.073 4.412 4.340 -0.001 0.000 0.226 44 R C 2.174 178.440 176.300 -0.057 0.000 1.100 44 R CA 0.898 56.908 56.100 -0.151 0.000 0.980 44 R CB -0.090 30.160 30.300 -0.083 0.000 0.875 44 R HN 0.182 nan 8.270 nan 0.000 0.445 45 A N 1.529 124.322 122.820 -0.046 0.000 1.930 45 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 45 A C 1.793 179.398 177.584 0.035 0.000 1.175 45 A CA 1.260 53.297 52.037 0.001 0.000 0.627 45 A CB -0.148 18.846 19.000 -0.009 0.000 0.815 45 A HN 0.189 nan 8.150 nan 0.000 0.443 46 K N -0.456 119.947 120.400 0.006 0.000 2.057 46 K HA 0.015 4.335 4.320 -0.001 0.000 0.206 46 K C 1.757 178.398 176.600 0.069 0.000 1.050 46 K CA 1.326 57.640 56.287 0.047 0.000 0.935 46 K CB -0.330 32.174 32.500 0.007 0.000 0.715 46 K HN 0.501 nan 8.250 nan 0.000 0.439 47 I N 1.094 121.674 120.570 0.017 0.000 2.179 47 I HA -0.294 3.876 4.170 -0.001 0.000 0.242 47 I C 2.227 178.366 176.117 0.038 0.000 1.088 47 I CA 1.393 62.702 61.300 0.014 0.000 1.357 47 I CB -0.510 37.479 38.000 -0.018 0.000 1.051 47 I HN 0.179 nan 8.210 nan 0.000 0.409 48 T N -0.206 114.378 114.554 0.050 0.000 2.652 48 T HA -0.270 4.079 4.350 -0.001 0.000 0.267 48 T C 1.823 176.571 174.700 0.079 0.000 1.039 48 T CA 1.660 63.798 62.100 0.063 0.000 1.153 48 T CB -0.532 68.376 68.868 0.066 0.000 0.863 48 T HN 0.303 nan 8.240 nan 0.000 0.428 49 Y N 1.971 122.275 120.300 0.007 0.000 2.207 49 Y HA -0.051 4.499 4.550 -0.000 0.000 0.287 49 Y C 2.514 178.421 175.900 0.012 0.000 1.156 49 Y CA 0.753 58.859 58.100 0.009 0.000 1.182 49 Y CB -0.722 37.740 38.460 0.004 0.000 0.979 49 Y HN 0.194 nan 8.280 nan 0.000 0.521 50 A N -0.264 122.568 122.820 0.019 0.000 1.969 50 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 50 A C 2.142 179.679 177.584 -0.079 0.000 1.169 50 A CA 1.577 53.593 52.037 -0.036 0.000 0.635 50 A CB -0.999 18.020 19.000 0.032 0.000 0.810 50 A HN 0.513 nan 8.150 nan 0.000 0.445 51 L N -0.799 120.397 121.223 -0.045 0.000 2.552 51 L HA -0.094 4.245 4.340 -0.001 0.000 0.227 51 L C 1.659 178.489 176.870 -0.067 0.000 1.146 51 L CA 0.022 54.847 54.840 -0.024 0.000 0.858 51 L CB -0.278 41.798 42.059 0.028 0.000 0.969 51 L HN 0.448 nan 8.230 nan 0.000 0.451 52 C N -0.399 118.807 119.300 -0.157 0.000 2.522 52 C HA -0.008 4.452 4.460 -0.001 0.000 0.271 52 C C 2.316 177.175 174.990 -0.218 0.000 1.425 52 C CA 0.071 58.967 59.018 -0.203 0.000 1.751 52 C CB -0.521 27.035 27.740 -0.307 0.000 1.775 52 C HN 0.540 nan 8.230 nan 0.000 0.557 53 Q N -0.104 119.571 119.800 -0.207 0.000 2.352 53 Q HA 0.228 4.567 4.340 -0.001 0.000 0.212 53 Q C -0.041 175.916 176.000 -0.072 0.000 0.888 53 Q CA 0.751 56.464 55.803 -0.149 0.000 0.934 53 Q CB 0.437 29.084 28.738 -0.152 0.000 1.093 53 Q HN 0.590 nan 8.270 nan 0.000 0.523 54 D N -0.497 119.873 120.400 -0.051 0.000 2.596 54 D HA 0.151 4.790 4.640 -0.001 0.000 0.234 54 D C 0.212 176.506 176.300 -0.010 0.000 1.181 54 D CA -0.353 53.635 54.000 -0.020 0.000 0.856 54 D CB 1.918 42.716 40.800 -0.004 0.000 1.498 54 D HN -0.217 nan 8.370 nan 0.000 0.446 55 E N 0.377 120.577 120.200 -0.000 0.000 2.072 55 E HA -0.062 4.287 4.350 -0.001 0.000 0.191 55 E C -0.240 176.377 176.600 0.028 0.000 0.985 55 E CA 1.024 57.429 56.400 0.008 0.000 0.801 55 E CB 0.430 30.133 29.700 0.005 0.000 0.750 55 E HN 0.384 nan 8.360 nan 0.000 0.452 56 E N -0.424 119.797 120.200 0.035 0.000 2.331 56 E HA 0.458 4.808 4.350 -0.001 0.000 0.275 56 E C -1.348 175.293 176.600 0.068 0.000 0.895 56 E CA -0.371 56.066 56.400 0.061 0.000 0.753 56 E CB 2.230 31.958 29.700 0.048 0.000 1.216 56 E HN -0.061 nan 8.360 nan 0.000 0.434 57 L N 1.458 122.746 121.223 0.108 0.000 2.409 57 L HA 0.555 4.895 4.340 -0.001 0.000 0.262 57 L C -0.150 176.817 176.870 0.161 0.000 0.992 57 L CA -1.113 53.790 54.840 0.104 0.000 0.817 57 L CB 1.636 43.744 42.059 0.082 0.000 1.350 57 L HN 0.742 nan 8.230 nan 0.000 0.411 58 C N -0.179 119.196 119.300 0.126 0.000 2.403 58 C HA 0.389 4.849 4.460 -0.001 0.000 0.361 58 C C 1.863 176.942 174.990 0.149 0.000 1.274 58 C CA -0.469 58.643 59.018 0.156 0.000 2.433 58 C CB 1.221 29.017 27.740 0.093 0.000 2.323 58 C HN 0.777 nan 8.230 nan 0.000 0.614 59 V N 1.115 121.129 119.914 0.168 0.000 2.490 59 V HA -0.158 3.962 4.120 -0.001 0.000 0.250 59 V C 2.269 178.385 176.094 0.037 0.000 1.061 59 V CA 2.707 65.051 62.300 0.075 0.000 1.064 59 V CB -0.852 31.019 31.823 0.080 0.000 0.670 59 V HN 1.116 nan 8.190 nan 0.000 0.461 60 C N 0.214 119.542 119.300 0.046 0.000 2.446 60 C HA -0.088 4.371 4.460 -0.001 0.000 0.277 60 C C 2.368 177.376 174.990 0.029 0.000 1.275 60 C CA 1.037 60.074 59.018 0.032 0.000 1.727 60 C CB -1.221 26.537 27.740 0.031 0.000 2.010 60 C HN 0.648 nan 8.230 nan 0.000 0.486 61 D N 0.910 121.332 120.400 0.037 0.000 2.123 61 D HA -0.087 4.552 4.640 -0.001 0.000 0.196 61 D C 1.905 178.221 176.300 0.027 0.000 0.992 61 D CA 1.216 55.236 54.000 0.032 0.000 0.833 61 D CB -0.379 40.445 40.800 0.039 0.000 0.954 61 D HN 0.456 nan 8.370 nan 0.000 0.455 62 I N 1.074 121.659 120.570 0.024 0.000 2.252 62 I HA -0.240 3.930 4.170 -0.001 0.000 0.245 62 I C 2.476 178.602 176.117 0.015 0.000 1.102 62 I CA 1.007 62.313 61.300 0.011 0.000 1.385 62 I CB -0.147 37.841 38.000 -0.021 0.000 1.064 62 I HN -0.083 nan 8.210 nan 0.000 0.414 63 A N 0.649 123.478 122.820 0.015 0.000 1.902 63 A HA -0.264 4.056 4.320 -0.001 0.000 0.217 63 A C 2.115 179.712 177.584 0.021 0.000 1.181 63 A CA 2.274 54.324 52.037 0.021 0.000 0.623 63 A CB -0.751 18.258 19.000 0.016 0.000 0.818 63 A HN 0.441 nan 8.150 nan 0.000 0.443 64 N N 0.078 118.790 118.700 0.019 0.000 2.142 64 N HA -0.053 4.687 4.740 -0.001 0.000 0.186 64 N C 1.517 177.039 175.510 0.020 0.000 1.023 64 N CA 1.477 54.538 53.050 0.018 0.000 0.852 64 N CB -0.403 38.095 38.487 0.018 0.000 0.998 64 N HN 0.518 nan 8.380 nan 0.000 0.424 65 I N 0.444 121.027 120.570 0.022 0.000 2.163 65 I HA -0.272 3.897 4.170 -0.001 0.000 0.243 65 I C 1.977 178.108 176.117 0.023 0.000 1.085 65 I CA 0.922 62.237 61.300 0.025 0.000 1.347 65 I CB -0.231 37.786 38.000 0.029 0.000 1.044 65 I HN 0.136 nan 8.210 nan 0.000 0.408 66 L N 0.362 121.598 121.223 0.022 0.000 2.201 66 L HA -0.007 4.333 4.340 -0.001 0.000 0.212 66 L C 1.477 178.359 176.870 0.019 0.000 1.105 66 L CA 0.827 55.678 54.840 0.019 0.000 0.775 66 L CB -0.879 41.195 42.059 0.026 0.000 0.913 66 L HN 0.557 nan 8.230 nan 0.000 0.440 67 G N 0.966 109.778 108.800 0.020 0.000 2.256 67 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.272 67 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.272 67 G C -0.043 174.869 174.900 0.020 0.000 1.076 67 G CA 0.243 45.353 45.100 0.017 0.000 0.882 67 G HN 0.311 nan 8.290 nan 0.000 0.497 68 V N -3.117 116.813 119.914 0.026 0.000 3.158 68 V HA 0.970 5.089 4.120 -0.001 0.000 0.315 68 V C 0.834 176.940 176.094 0.019 0.000 1.148 68 V CA -0.112 62.206 62.300 0.030 0.000 1.042 68 V CB 1.467 33.326 31.823 0.061 0.000 1.101 68 V HN 1.285 nan 8.190 nan 0.000 0.448 69 T N -0.993 113.566 114.554 0.009 0.000 2.856 69 T HA 0.357 4.707 4.350 -0.001 0.000 0.306 69 T C 1.168 175.869 174.700 0.000 0.000 1.062 69 T CA 0.246 62.346 62.100 -0.000 0.000 1.083 69 T CB 0.388 69.249 68.868 -0.012 0.000 0.984 69 T HN 0.605 nan 8.240 nan 0.000 0.542 70 I N 1.482 122.051 120.570 -0.001 0.000 2.208 70 I HA -0.183 3.987 4.170 -0.001 0.000 0.245 70 I C 2.992 179.102 176.117 -0.013 0.000 1.097 70 I CA 1.705 63.003 61.300 -0.002 0.000 1.363 70 I CB -0.886 37.115 38.000 0.002 0.000 1.051 70 I HN 0.898 nan 8.210 nan 0.000 0.413 71 A N 0.832 123.641 122.820 -0.017 0.000 1.908 71 A HA -0.310 4.009 4.320 -0.001 0.000 0.218 71 A C 2.051 179.609 177.584 -0.042 0.000 1.181 71 A CA 2.607 54.627 52.037 -0.027 0.000 0.627 71 A CB -0.969 18.014 19.000 -0.030 0.000 0.818 71 A HN 0.536 nan 8.150 nan 0.000 0.445 72 N N -0.343 118.325 118.700 -0.055 0.000 2.216 72 N HA 0.016 4.756 4.740 -0.001 0.000 0.183 72 N C 1.749 177.209 175.510 -0.085 0.000 1.017 72 N CA 1.563 54.547 53.050 -0.110 0.000 0.861 72 N CB -0.329 38.111 38.487 -0.078 0.000 0.986 72 N HN 0.339 nan 8.380 nan 0.000 0.428 73 A N -0.164 122.660 122.820 0.006 0.000 1.883 73 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 73 A C 2.356 179.910 177.584 -0.050 0.000 1.186 73 A CA 2.041 54.096 52.037 0.030 0.000 0.624 73 A CB -1.109 17.893 19.000 0.003 0.000 0.822 73 A HN 0.369 nan 8.150 nan 0.000 0.444 74 S N -1.414 114.247 115.700 -0.065 0.000 2.370 74 S HA -0.224 4.245 4.470 -0.001 0.000 0.226 74 S C 1.895 176.441 174.600 -0.089 0.000 1.033 74 S CA 1.755 59.900 58.200 -0.091 0.000 1.011 74 S CB -0.536 62.637 63.200 -0.046 0.000 0.852 74 S HN 0.917 nan 8.310 nan 0.000 0.457 75 H N 0.600 119.564 119.070 -0.175 0.000 2.387 75 H HA -0.087 4.468 4.556 -0.000 0.000 0.299 75 H C 2.106 177.315 175.328 -0.198 0.000 1.090 75 H CA 1.923 57.852 56.048 -0.199 0.000 1.332 75 H CB -0.131 29.472 29.762 -0.265 0.000 1.386 75 H HN 0.405 nan 8.280 nan 0.000 0.516 76 H N 0.192 119.276 119.070 0.023 0.000 2.357 76 H HA -0.081 4.475 4.556 -0.001 0.000 0.301 76 H C 2.559 177.805 175.328 -0.136 0.000 1.082 76 H CA 1.458 57.477 56.048 -0.050 0.000 1.342 76 H CB -0.250 29.523 29.762 0.018 0.000 1.389 76 H HN 0.380 nan 8.280 nan 0.000 0.511 77 L N 0.343 121.516 121.223 -0.084 0.000 2.046 77 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 77 L C 2.861 179.674 176.870 -0.094 0.000 1.077 77 L CA 1.196 55.896 54.840 -0.232 0.000 0.747 77 L CB -0.350 41.279 42.059 -0.717 0.000 0.896 77 L HN 0.153 nan 8.230 nan 0.000 0.432 78 R N -0.236 120.198 120.500 -0.111 0.000 2.083 78 R HA -0.176 4.164 4.340 -0.001 0.000 0.237 78 R C 2.199 178.509 176.300 0.018 0.000 1.137 78 R CA 2.135 58.213 56.100 -0.036 0.000 0.951 78 R CB -0.327 29.912 30.300 -0.102 0.000 0.851 78 R HN 0.259 nan 8.270 nan 0.000 0.434 79 T N 1.587 116.086 114.554 -0.091 0.000 2.708 79 T HA -0.109 4.241 4.350 -0.001 0.000 0.266 79 T C 1.834 176.547 174.700 0.021 0.000 1.037 79 T CA 1.495 63.559 62.100 -0.061 0.000 1.146 79 T CB -0.160 68.638 68.868 -0.116 0.000 0.865 79 T HN 0.180 nan 8.240 nan 0.000 0.435 80 L N -0.372 120.876 121.223 0.043 0.000 2.046 80 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 80 L C 2.394 179.335 176.870 0.118 0.000 1.077 80 L CA 1.540 56.422 54.840 0.070 0.000 0.747 80 L CB -0.602 41.496 42.059 0.066 0.000 0.896 80 L HN 0.274 nan 8.230 nan 0.000 0.432 81 Y N 1.120 121.453 120.300 0.057 0.000 2.145 81 Y HA -0.275 4.275 4.550 -0.001 0.000 0.286 81 Y C 2.557 178.507 175.900 0.084 0.000 1.145 81 Y CA 1.648 59.817 58.100 0.114 0.000 1.148 81 Y CB -0.094 38.455 38.460 0.147 0.000 0.981 81 Y HN -0.011 nan 8.280 nan 0.000 0.507 82 K N -0.568 119.864 120.400 0.054 0.000 2.148 82 K HA -0.149 4.171 4.320 -0.001 0.000 0.204 82 K C 1.541 178.100 176.600 -0.068 0.000 1.050 82 K CA 1.241 57.512 56.287 -0.026 0.000 0.942 82 K CB -0.036 32.490 32.500 0.043 0.000 0.724 82 K HN 0.376 nan 8.250 nan 0.000 0.446 83 Q N -0.590 119.187 119.800 -0.039 0.000 2.320 83 Q HA 0.084 4.424 4.340 -0.001 0.000 0.201 83 Q C 0.766 176.740 176.000 -0.044 0.000 0.910 83 Q CA 0.530 56.313 55.803 -0.032 0.000 0.946 83 Q CB 1.080 29.814 28.738 -0.007 0.000 1.062 83 Q HN 0.495 nan 8.270 nan 0.000 0.503 84 G N 0.602 109.350 108.800 -0.087 0.000 2.160 84 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.251 84 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.251 84 G C 0.824 175.720 174.900 -0.007 0.000 1.008 84 G CA 0.497 45.547 45.100 -0.084 0.000 0.724 84 G HN 0.319 nan 8.290 nan 0.000 0.514 85 V N -0.586 119.343 119.914 0.024 0.000 2.725 85 V HA 0.188 4.307 4.120 -0.001 0.000 0.247 85 V C 1.677 177.829 176.094 0.096 0.000 1.058 85 V CA 1.668 64.002 62.300 0.057 0.000 1.080 85 V CB 0.337 32.191 31.823 0.053 0.000 0.713 85 V HN 1.116 nan 8.190 nan 0.000 0.465 86 V N -1.841 118.163 119.914 0.151 0.000 2.815 86 V HA 0.705 4.825 4.120 -0.001 0.000 0.314 86 V C -0.654 175.644 176.094 0.341 0.000 1.064 86 V CA -0.833 61.615 62.300 0.246 0.000 0.952 86 V CB 2.085 34.087 31.823 0.298 0.000 1.020 86 V HN 0.218 nan 8.190 nan 0.000 0.439 87 N N 1.052 119.955 118.700 0.338 0.000 2.531 87 N HA 0.748 5.487 4.740 -0.001 0.000 0.290 87 N C -1.097 174.668 175.510 0.423 0.000 1.257 87 N CA -0.570 52.721 53.050 0.401 0.000 0.863 87 N CB 2.130 40.725 38.487 0.179 0.000 1.320 87 N HN 0.921 nan 8.380 nan 0.000 0.538 88 F N -1.339 118.641 119.950 0.050 0.000 2.645 88 F HA 0.678 5.205 4.527 -0.000 0.000 0.310 88 F C -0.819 174.883 175.800 -0.164 0.000 1.102 88 F CA -1.128 56.738 58.000 -0.224 0.000 0.952 88 F CB 1.197 39.784 39.000 -0.689 0.000 1.326 88 F HN 0.443 nan 8.300 nan 0.000 0.456 89 R N 1.629 122.001 120.500 -0.214 0.000 2.854 89 R HA 0.697 5.037 4.340 -0.001 0.000 0.271 89 R C -1.710 174.543 176.300 -0.078 0.000 0.994 89 R CA -1.239 54.710 56.100 -0.251 0.000 0.945 89 R CB 2.368 32.575 30.300 -0.156 0.000 1.194 89 R HN 0.733 nan 8.270 nan 0.000 0.476 90 K N 0.494 120.850 120.400 -0.074 0.000 2.123 90 K HA 0.192 4.512 4.320 -0.001 0.000 0.259 90 K C -0.257 176.326 176.600 -0.027 0.000 0.960 90 K CA -0.572 55.708 56.287 -0.011 0.000 0.872 90 K CB 2.127 34.635 32.500 0.013 0.000 1.079 90 K HN 0.765 nan 8.250 nan 0.000 0.440 91 E N 0.782 120.974 120.200 -0.013 0.000 3.387 91 E HA 0.078 4.427 4.350 -0.001 0.000 0.200 91 E C 1.684 178.280 176.600 -0.006 0.000 1.248 91 E CA 0.278 56.670 56.400 -0.013 0.000 1.240 91 E CB -0.136 29.557 29.700 -0.011 0.000 2.409 91 E HN 0.678 nan 8.360 nan 0.000 0.533 92 G N 1.777 110.577 108.800 -0.001 0.000 2.574 92 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.220 92 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.220 92 G C 0.841 175.742 174.900 0.001 0.000 1.173 92 G CA 1.086 46.187 45.100 0.001 0.000 0.772 92 G HN 0.146 nan 8.290 nan 0.000 0.585 93 K N -0.490 119.911 120.400 0.002 0.000 2.298 93 K HA 0.586 4.906 4.320 -0.001 0.000 0.280 93 K C -1.051 175.554 176.600 0.007 0.000 1.032 93 K CA -0.267 56.023 56.287 0.004 0.000 0.958 93 K CB 0.827 33.330 32.500 0.006 0.000 0.978 93 K HN 0.133 nan 8.250 nan 0.000 0.472 94 L N 2.557 123.785 121.223 0.008 0.000 2.549 94 L HA 0.510 4.849 4.340 -0.001 0.000 0.259 94 L C -1.588 175.287 176.870 0.008 0.000 0.934 94 L CA -0.252 54.596 54.840 0.014 0.000 0.865 94 L CB 2.090 44.160 42.059 0.018 0.000 1.352 94 L HN 0.727 nan 8.230 nan 0.000 0.410 95 A N 5.217 128.039 122.820 0.002 0.000 2.276 95 A HA 0.735 5.055 4.320 -0.001 0.000 0.300 95 A C -1.090 176.442 177.584 -0.086 0.000 1.235 95 A CA -0.243 51.759 52.037 -0.059 0.000 0.867 95 A CB 0.075 18.977 19.000 -0.163 0.000 1.137 95 A HN 0.631 nan 8.150 nan 0.000 0.527 96 L N 3.099 124.258 121.223 -0.106 0.000 2.305 96 L HA 0.433 4.773 4.340 -0.001 0.000 0.284 96 L C -1.120 175.704 176.870 -0.076 0.000 1.013 96 L CA -0.447 54.375 54.840 -0.030 0.000 0.819 96 L CB 1.119 43.182 42.059 0.008 0.000 1.227 96 L HN 0.710 nan 8.230 nan 0.000 0.417 97 Y N 1.122 121.486 120.300 0.107 0.000 2.387 97 Y HA 0.586 5.135 4.550 -0.001 0.000 0.330 97 Y C 0.570 176.527 175.900 0.095 0.000 1.133 97 Y CA -0.388 57.791 58.100 0.131 0.000 1.152 97 Y CB 2.132 40.647 38.460 0.091 0.000 1.215 97 Y HN 0.590 nan 8.280 nan 0.000 0.466 98 S N 1.462 117.309 115.700 0.246 0.000 2.627 98 S HA 0.604 5.073 4.470 -0.001 0.000 0.283 98 S C -1.139 173.547 174.600 0.143 0.000 1.127 98 S CA -1.185 57.104 58.200 0.148 0.000 0.863 98 S CB 1.055 64.309 63.200 0.090 0.000 1.121 98 S HN 0.570 nan 8.310 nan 0.000 0.479 99 L N 1.953 123.230 121.223 0.090 0.000 2.525 99 L HA 0.151 4.491 4.340 -0.001 0.000 0.278 99 L C 2.017 178.934 176.870 0.077 0.000 1.218 99 L CA 0.352 55.237 54.840 0.076 0.000 0.878 99 L CB -0.021 42.062 42.059 0.041 0.000 1.127 99 L HN 1.172 nan 8.230 nan 0.000 0.492 100 G N 2.525 111.375 108.800 0.084 0.000 2.599 100 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.219 100 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.219 100 G C 0.219 175.143 174.900 0.041 0.000 1.193 100 G CA 1.503 46.646 45.100 0.070 0.000 0.778 100 G HN 0.908 nan 8.290 nan 0.000 0.589 101 D N -4.115 116.301 120.400 0.026 0.000 3.010 101 D HA 0.117 4.757 4.640 -0.001 0.000 0.353 101 D C 0.482 176.753 176.300 -0.048 0.000 1.415 101 D CA -0.594 53.389 54.000 -0.028 0.000 0.864 101 D CB -0.225 40.537 40.800 -0.063 0.000 1.445 101 D HN -0.133 nan 8.370 nan 0.000 0.516 102 E N -0.810 119.311 120.200 -0.132 0.000 2.347 102 E HA -0.050 4.299 4.350 -0.001 0.000 0.196 102 E C 1.533 178.107 176.600 -0.044 0.000 1.008 102 E CA 0.825 57.168 56.400 -0.095 0.000 0.852 102 E CB -0.587 29.044 29.700 -0.115 0.000 0.783 102 E HN 0.539 nan 8.360 nan 0.000 0.505 103 H N 0.196 119.272 119.070 0.010 0.000 2.353 103 H HA -0.125 4.431 4.556 -0.000 0.000 0.298 103 H C 1.866 177.203 175.328 0.014 0.000 1.103 103 H CA 1.092 57.145 56.048 0.009 0.000 1.293 103 H CB 0.192 29.958 29.762 0.006 0.000 1.372 103 H HN 0.088 nan 8.280 nan 0.000 0.501 104 I N 0.511 121.166 120.570 0.142 0.000 2.233 104 I HA -0.194 3.975 4.170 -0.001 0.000 0.243 104 I C 2.514 178.674 176.117 0.072 0.000 1.093 104 I CA 1.122 62.477 61.300 0.092 0.000 1.380 104 I CB -1.014 37.032 38.000 0.076 0.000 1.067 104 I HN 0.253 nan 8.210 nan 0.000 0.413 105 R N 1.058 121.590 120.500 0.053 0.000 2.091 105 R HA -0.221 4.118 4.340 -0.001 0.000 0.238 105 R C 2.251 178.585 176.300 0.057 0.000 1.136 105 R CA 1.700 57.825 56.100 0.042 0.000 0.959 105 R CB -0.059 30.250 30.300 0.014 0.000 0.856 105 R HN 0.453 nan 8.270 nan 0.000 0.437 106 Q N 0.140 119.978 119.800 0.062 0.000 2.046 106 Q HA -0.132 4.208 4.340 -0.001 0.000 0.200 106 Q C 2.246 178.286 176.000 0.065 0.000 0.975 106 Q CA 1.819 57.661 55.803 0.065 0.000 0.836 106 Q CB -0.120 28.665 28.738 0.079 0.000 0.896 106 Q HN 0.404 nan 8.270 nan 0.000 0.428 107 I N 0.193 120.804 120.570 0.068 0.000 2.118 107 I HA -0.341 3.829 4.170 -0.001 0.000 0.241 107 I C 2.465 178.616 176.117 0.058 0.000 1.070 107 I CA 1.143 62.474 61.300 0.052 0.000 1.327 107 I CB -0.235 37.792 38.000 0.046 0.000 1.034 107 I HN 0.334 nan 8.210 nan 0.000 0.405 108 M N 0.372 120.018 119.600 0.076 0.000 2.065 108 M HA -0.233 4.246 4.480 -0.001 0.000 0.259 108 M C 2.167 178.532 176.300 0.108 0.000 1.069 108 M CA 2.044 57.405 55.300 0.101 0.000 1.110 108 M CB -0.299 32.387 32.600 0.143 0.000 1.328 108 M HN 0.063 nan 8.290 nan 0.000 0.405 109 M N -0.478 119.186 119.600 0.107 0.000 2.132 109 M HA -0.045 4.435 4.480 -0.001 0.000 0.263 109 M C 2.329 178.675 176.300 0.077 0.000 1.065 109 M CA 1.567 56.929 55.300 0.102 0.000 1.122 109 M CB -1.400 31.253 32.600 0.088 0.000 1.365 109 M HN 0.339 nan 8.290 nan 0.000 0.411 110 I N 0.189 120.798 120.570 0.066 0.000 2.315 110 I HA -0.224 3.946 4.170 -0.001 0.000 0.248 110 I C 2.597 178.757 176.117 0.071 0.000 1.117 110 I CA 1.052 62.388 61.300 0.060 0.000 1.404 110 I CB -0.629 37.397 38.000 0.043 0.000 1.071 110 I HN 0.200 nan 8.210 nan 0.000 0.419 111 A N 1.088 123.944 122.820 0.059 0.000 1.902 111 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 111 A C 2.306 179.939 177.584 0.082 0.000 1.181 111 A CA 1.462 53.538 52.037 0.065 0.000 0.623 111 A CB -0.871 18.153 19.000 0.041 0.000 0.818 111 A HN 0.366 nan 8.150 nan 0.000 0.443 112 L N -0.768 120.489 121.223 0.055 0.000 2.042 112 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 112 L C 3.125 180.017 176.870 0.038 0.000 1.076 112 L CA 1.157 56.014 54.840 0.028 0.000 0.749 112 L CB -0.561 41.505 42.059 0.011 0.000 0.893 112 L HN 0.444 nan 8.230 nan 0.000 0.432 113 A N -0.488 122.367 122.820 0.058 0.000 1.883 113 A HA -0.322 3.998 4.320 -0.001 0.000 0.217 113 A C 2.133 179.754 177.584 0.062 0.000 1.186 113 A CA 2.135 54.204 52.037 0.053 0.000 0.624 113 A CB -0.934 18.103 19.000 0.061 0.000 0.822 113 A HN 0.571 nan 8.150 nan 0.000 0.444 114 H N -0.468 118.604 119.070 0.004 0.000 2.353 114 H HA -0.116 4.439 4.556 -0.001 0.000 0.300 114 H C 2.005 177.331 175.328 -0.003 0.000 1.090 114 H CA 2.203 58.252 56.048 0.002 0.000 1.327 114 H CB -0.057 29.707 29.762 0.003 0.000 1.383 114 H HN 0.341 nan 8.280 nan 0.000 0.508 115 K N 0.960 121.352 120.400 -0.012 0.000 2.147 115 K HA -0.110 4.210 4.320 -0.001 0.000 0.205 115 K C 1.842 178.382 176.600 -0.101 0.000 1.049 115 K CA 1.688 57.933 56.287 -0.070 0.000 0.936 115 K CB -0.052 32.453 32.500 0.009 0.000 0.722 115 K HN 0.606 nan 8.250 nan 0.000 0.446 116 K N 0.410 120.768 120.400 -0.070 0.000 2.426 116 K HA -0.014 4.306 4.320 -0.001 0.000 0.193 116 K C 0.193 176.748 176.600 -0.075 0.000 1.028 116 K CA 0.185 56.436 56.287 -0.061 0.000 1.047 116 K CB 0.015 32.494 32.500 -0.035 0.000 0.821 116 K HN 0.307 nan 8.250 nan 0.000 0.513 117 E N 0.000 120.131 120.200 -0.115 0.000 2.725 117 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 117 E CA 0.000 56.329 56.400 -0.118 0.000 0.976 117 E CB 0.000 29.650 29.700 -0.083 0.000 0.812 117 E HN 0.000 nan 8.360 nan 0.000 0.440