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 3n4s_1_D DATA FIRST_RESID 71 DATA SEQUENCE SEVIKDLYEY LCNVRVHKSY EDDSGLWFDI SQGTXXXXXX XDYSIMDYKL DATA SEQUENCE GFVKXXXQVT EVIYAPVLKQ RSTEELYSLQ SKLPEYLFET LSFPLSSLNQ DATA SEQUENCE FYNKIAKSLN 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 71 S HA 0.000 nan 4.470 nan 0.000 0.327 71 S C 0.000 174.639 174.600 0.064 0.000 1.055 71 S CA 0.000 58.232 58.200 0.053 0.000 1.107 71 S CB 0.000 63.227 63.200 0.045 0.000 0.593 72 E N 1.485 121.719 120.200 0.057 0.000 2.153 72 E HA -0.102 4.237 4.350 -0.018 0.000 0.194 72 E C 1.806 178.449 176.600 0.073 0.000 0.988 72 E CA 1.560 58.000 56.400 0.066 0.000 0.811 72 E CB -0.004 29.731 29.700 0.059 0.000 0.746 72 E HN 0.301 nan 8.360 nan 0.000 0.466 73 V N 0.609 120.557 119.914 0.057 0.000 2.548 73 V HA -0.153 3.956 4.120 -0.018 0.000 0.249 73 V C 2.037 178.161 176.094 0.051 0.000 1.055 73 V CA 1.249 63.578 62.300 0.048 0.000 1.065 73 V CB -0.186 31.651 31.823 0.023 0.000 0.681 73 V HN 0.321 nan 8.190 nan 0.000 0.462 74 I N -0.143 120.463 120.570 0.061 0.000 2.546 74 I HA -0.170 3.989 4.170 -0.018 0.000 0.255 74 I C 2.395 178.618 176.117 0.177 0.000 1.163 74 I CA 1.627 62.968 61.300 0.068 0.000 1.457 74 I CB -0.214 37.847 38.000 0.103 0.000 1.092 74 I HN 0.293 nan 8.210 nan 0.000 0.434 75 K N 1.000 121.511 120.400 0.186 0.000 2.044 75 K HA -0.132 4.177 4.320 -0.018 0.000 0.204 75 K C 1.675 178.386 176.600 0.186 0.000 1.049 75 K CA 1.234 57.649 56.287 0.213 0.000 0.945 75 K CB 0.057 32.623 32.500 0.111 0.000 0.724 75 K HN 0.156 nan 8.250 nan 0.000 0.440 76 D N 0.884 121.379 120.400 0.158 0.000 2.182 76 D HA -0.182 4.447 4.640 -0.018 0.000 0.201 76 D C 1.817 178.284 176.300 0.280 0.000 0.986 76 D CA 0.874 55.003 54.000 0.215 0.000 0.847 76 D CB -0.019 40.899 40.800 0.198 0.000 0.942 76 D HN 0.166 nan 8.370 nan 0.000 0.467 77 L N 0.179 121.492 121.223 0.151 0.000 2.005 77 L HA -0.166 4.163 4.340 -0.018 0.000 0.207 77 L C 2.110 179.012 176.870 0.053 0.000 1.072 77 L CA 1.551 56.427 54.840 0.060 0.000 0.744 77 L CB -1.094 40.904 42.059 -0.101 0.000 0.895 77 L HN -0.054 nan 8.230 nan 0.000 0.433 78 Y N 0.630 120.963 120.300 0.055 0.000 2.151 78 Y HA -0.332 4.207 4.550 -0.018 0.000 0.284 78 Y C 2.706 178.622 175.900 0.027 0.000 1.166 78 Y CA 2.091 60.203 58.100 0.020 0.000 1.163 78 Y CB -0.669 37.777 38.460 -0.022 0.000 0.974 78 Y HN 0.492 nan 8.280 nan 0.000 0.511 79 E N -0.648 119.656 120.200 0.173 0.000 2.058 79 E HA -0.281 4.058 4.350 -0.018 0.000 0.194 79 E C 1.785 178.369 176.600 -0.026 0.000 0.997 79 E CA 1.927 58.343 56.400 0.028 0.000 0.801 79 E CB -0.733 28.921 29.700 -0.077 0.000 0.746 79 E HN 0.571 nan 8.360 nan 0.000 0.450 80 Y N -0.372 119.958 120.300 0.050 0.000 2.263 80 Y HA -0.069 4.470 4.550 -0.018 0.000 0.292 80 Y C 2.162 178.082 175.900 0.034 0.000 1.130 80 Y CA 1.057 59.178 58.100 0.034 0.000 1.179 80 Y CB -0.125 38.344 38.460 0.015 0.000 0.998 80 Y HN 0.196 nan 8.280 nan 0.000 0.532 81 L N -1.084 120.238 121.223 0.166 0.000 2.044 81 L HA -0.122 4.208 4.340 -0.018 0.000 0.205 81 L C 1.594 178.532 176.870 0.113 0.000 1.075 81 L CA 1.844 56.743 54.840 0.099 0.000 0.747 81 L CB -0.508 41.564 42.059 0.022 0.000 0.903 81 L HN 0.218 nan 8.230 nan 0.000 0.435 82 C N -0.081 119.300 119.300 0.135 0.000 3.038 82 C HA 0.372 4.821 4.460 -0.018 0.000 0.279 82 C C 0.812 175.935 174.990 0.222 0.000 1.276 82 C CA -0.479 58.651 59.018 0.188 0.000 1.697 82 C CB -1.284 26.534 27.740 0.130 0.000 2.032 82 C HN 0.693 nan 8.230 nan 0.000 0.636 83 N N 0.641 119.419 118.700 0.130 0.000 2.740 83 N HA -0.159 4.570 4.740 -0.018 0.000 0.248 83 N C -0.788 174.795 175.510 0.122 0.000 1.062 83 N CA 0.900 54.001 53.050 0.086 0.000 0.704 83 N CB -1.017 37.520 38.487 0.083 0.000 0.968 83 N HN 0.467 nan 8.380 nan 0.000 0.547 84 V N -0.227 119.755 119.914 0.114 0.000 2.888 84 V HA 0.668 4.777 4.120 -0.018 0.000 0.309 84 V C -0.650 175.454 176.094 0.017 0.000 1.114 84 V CA -0.873 61.492 62.300 0.108 0.000 0.940 84 V CB 2.381 34.326 31.823 0.203 0.000 1.021 84 V HN 0.234 nan 8.190 nan 0.000 0.426 85 R N 3.458 123.941 120.500 -0.029 0.000 2.494 85 R HA 0.823 5.152 4.340 -0.018 0.000 0.305 85 R C -1.788 174.392 176.300 -0.199 0.000 0.959 85 R CA -0.308 55.716 56.100 -0.126 0.000 0.864 85 R CB 2.093 32.339 30.300 -0.091 0.000 1.159 85 R HN 0.538 nan 8.270 nan 0.000 0.446 86 V N 4.555 124.278 119.914 -0.318 0.000 2.444 86 V HA 0.437 4.546 4.120 -0.018 0.000 0.294 86 V C -0.814 175.076 176.094 -0.341 0.000 1.022 86 V CA -0.777 61.379 62.300 -0.241 0.000 0.850 86 V CB 1.444 33.152 31.823 -0.193 0.000 0.992 86 V HN 0.848 nan 8.190 nan 0.000 0.426 87 H N 1.902 121.042 119.070 0.117 0.000 2.622 87 H HA 0.516 5.061 4.556 -0.018 0.000 0.363 87 H C -0.309 175.162 175.328 0.238 0.000 1.151 87 H CA -0.946 55.184 56.048 0.136 0.000 1.184 87 H CB 1.748 31.556 29.762 0.076 0.000 1.643 87 H HN 0.503 nan 8.280 nan 0.000 0.531 88 K N 0.944 121.539 120.400 0.324 0.000 2.414 88 K HA 0.068 4.377 4.320 -0.018 0.000 0.272 88 K C 0.376 177.019 176.600 0.071 0.000 0.993 88 K CA -0.133 56.240 56.287 0.144 0.000 0.964 88 K CB 0.693 33.235 32.500 0.071 0.000 0.925 88 K HN 0.420 nan 8.250 nan 0.000 0.487 89 S N 1.034 116.710 115.700 -0.040 0.000 2.552 89 S HA -0.068 4.391 4.470 -0.018 0.000 0.289 89 S C 1.369 175.963 174.600 -0.010 0.000 1.304 89 S CA 0.164 58.366 58.200 0.003 0.000 1.063 89 S CB 0.082 63.280 63.200 -0.003 0.000 0.848 89 S HN 0.575 nan 8.310 nan 0.000 0.499 90 Y N 2.724 123.017 120.300 -0.012 0.000 2.395 90 Y HA 0.079 4.618 4.550 -0.018 0.000 0.293 90 Y C 1.920 177.796 175.900 -0.040 0.000 1.123 90 Y CA 1.405 59.488 58.100 -0.028 0.000 1.227 90 Y CB -0.903 37.536 38.460 -0.035 0.000 1.012 90 Y HN 1.018 nan 8.280 nan 0.000 0.552 91 E N -0.275 119.892 120.200 -0.055 0.000 2.364 91 E HA 0.180 4.519 4.350 -0.018 0.000 0.196 91 E C -0.335 176.219 176.600 -0.078 0.000 0.990 91 E CA 0.536 56.892 56.400 -0.074 0.000 0.886 91 E CB 0.254 29.892 29.700 -0.103 0.000 0.866 91 E HN 0.597 nan 8.360 nan 0.000 0.493 92 D N -0.368 119.990 120.400 -0.070 0.000 2.481 92 D HA 0.161 4.790 4.640 -0.018 0.000 0.244 92 D C -0.762 175.521 176.300 -0.028 0.000 1.057 92 D CA -0.705 53.266 54.000 -0.048 0.000 0.848 92 D CB 1.668 42.441 40.800 -0.045 0.000 1.388 92 D HN -0.183 nan 8.370 nan 0.000 0.475 93 D N 1.139 121.530 120.400 -0.016 0.000 2.599 93 D HA 0.038 4.667 4.640 -0.018 0.000 0.249 93 D C 0.983 177.277 176.300 -0.009 0.000 1.313 93 D CA 0.204 54.193 54.000 -0.019 0.000 0.815 93 D CB 0.576 41.367 40.800 -0.016 0.000 1.077 93 D HN 0.362 nan 8.370 nan 0.000 0.492 94 S N -0.645 115.062 115.700 0.011 0.000 2.527 94 S HA 0.149 4.608 4.470 -0.018 0.000 0.222 94 S C 1.761 176.359 174.600 -0.004 0.000 0.985 94 S CA 0.665 58.879 58.200 0.022 0.000 0.921 94 S CB 0.094 63.333 63.200 0.065 0.000 0.772 94 S HN 0.243 nan 8.310 nan 0.000 0.529 95 G N 0.896 109.661 108.800 -0.057 0.000 2.147 95 G HA2 -0.208 3.741 3.960 -0.018 0.000 0.244 95 G HA3 -0.208 3.741 3.960 -0.018 0.000 0.244 95 G C 0.355 175.167 174.900 -0.147 0.000 1.005 95 G CA 0.535 45.560 45.100 -0.124 0.000 0.713 95 G HN 0.554 nan 8.290 nan 0.000 0.515 96 L N -2.535 118.617 121.223 -0.118 0.000 2.731 96 L HA 0.405 4.734 4.340 -0.018 0.000 0.240 96 L C 0.781 177.511 176.870 -0.234 0.000 1.120 96 L CA -0.223 54.570 54.840 -0.078 0.000 0.913 96 L CB 0.240 42.264 42.059 -0.058 0.000 1.213 96 L HN 0.257 nan 8.230 nan 0.000 0.515 97 W N -0.574 120.547 121.300 -0.299 0.000 2.761 97 W HA 0.555 5.203 4.660 -0.019 0.000 0.340 97 W C -0.834 175.341 176.519 -0.573 0.000 1.072 97 W CA -0.414 56.810 57.345 -0.202 0.000 1.215 97 W CB 1.543 30.940 29.460 -0.105 0.000 1.420 97 W HN -0.307 nan 8.180 nan 0.000 0.519 98 F N 1.512 121.695 119.950 0.389 0.000 2.578 98 F HA 0.305 4.820 4.527 -0.019 0.000 0.311 98 F C -0.255 175.668 175.800 0.204 0.000 1.094 98 F CA -1.203 56.947 58.000 0.250 0.000 0.923 98 F CB 1.523 40.647 39.000 0.206 0.000 1.230 98 F HN 0.023 nan 8.300 nan 0.000 0.450 99 D N 3.654 124.232 120.400 0.297 0.000 2.225 99 D HA 0.451 5.081 4.640 -0.018 0.000 0.248 99 D C -0.331 176.024 176.300 0.092 0.000 1.096 99 D CA 0.069 54.170 54.000 0.169 0.000 0.863 99 D CB 1.440 42.326 40.800 0.143 0.000 1.156 99 D HN 0.186 nan 8.370 nan 0.000 0.450 100 I N 0.991 121.499 120.570 -0.104 0.000 2.436 100 I HA 0.233 4.392 4.170 -0.018 0.000 0.289 100 I C -0.091 175.851 176.117 -0.293 0.000 1.010 100 I CA -0.593 60.531 61.300 -0.293 0.000 1.098 100 I CB 1.616 39.198 38.000 -0.697 0.000 1.266 100 I HN 0.046 nan 8.210 nan 0.000 0.434 101 S N 5.668 121.302 115.700 -0.110 0.000 2.474 101 S HA 0.410 4.869 4.470 -0.018 0.000 0.321 101 S C -0.362 174.260 174.600 0.036 0.000 1.080 101 S CA -0.493 57.698 58.200 -0.015 0.000 1.106 101 S CB 1.510 64.734 63.200 0.039 0.000 0.984 101 S HN 0.598 nan 8.310 nan 0.000 0.464 102 Q N 2.090 121.961 119.800 0.119 0.000 2.333 102 Q HA 0.699 5.028 4.340 -0.018 0.000 0.267 102 Q C -0.587 175.488 176.000 0.124 0.000 1.012 102 Q CA -0.596 55.307 55.803 0.166 0.000 0.824 102 Q CB 1.518 30.425 28.738 0.281 0.000 1.290 102 Q HN 0.824 nan 8.270 nan 0.000 0.449 103 G N 1.691 110.546 108.800 0.092 0.000 2.752 103 G HA2 0.429 4.379 3.960 -0.018 0.000 0.298 103 G HA3 0.429 4.379 3.960 -0.018 0.000 0.298 103 G C -1.022 173.922 174.900 0.074 0.000 1.434 103 G CA -0.428 44.727 45.100 0.092 0.000 1.004 103 G HN 0.517 nan 8.290 nan 0.000 0.560 113 Y N -0.760 119.550 120.300 0.017 0.000 2.487 113 Y HA 0.769 5.308 4.550 -0.018 0.000 0.337 113 Y C -0.734 175.177 175.900 0.018 0.000 1.076 113 Y CA -0.831 57.278 58.100 0.015 0.000 1.115 113 Y CB 2.110 40.579 38.460 0.014 0.000 1.235 113 Y HN 0.484 nan 8.280 nan 0.000 0.468 114 S N 3.629 119.355 115.700 0.043 0.000 2.571 114 S HA 0.713 5.172 4.470 -0.018 0.000 0.284 114 S C -1.164 173.537 174.600 0.168 0.000 1.128 114 S CA -0.750 57.449 58.200 -0.003 0.000 0.970 114 S CB 1.248 64.418 63.200 -0.051 0.000 1.039 114 S HN 0.702 nan 8.310 nan 0.000 0.485 115 I N 2.684 123.376 120.570 0.202 0.000 2.433 115 I HA 0.477 4.636 4.170 -0.018 0.000 0.292 115 I C -0.862 175.337 176.117 0.137 0.000 1.001 115 I CA -0.787 60.620 61.300 0.179 0.000 1.119 115 I CB 1.985 40.103 38.000 0.197 0.000 1.289 115 I HN 0.533 nan 8.210 nan 0.000 0.438 116 M N 5.974 125.662 119.600 0.146 0.000 2.125 116 M HA 0.400 4.869 4.480 -0.018 0.000 0.321 116 M C -1.189 175.265 176.300 0.257 0.000 0.983 116 M CA -0.281 55.130 55.300 0.186 0.000 0.934 116 M CB 0.796 33.500 32.600 0.174 0.000 1.542 116 M HN 0.315 nan 8.290 nan 0.000 0.424 117 D N 4.726 125.250 120.400 0.207 0.000 2.193 117 D HA 0.609 5.238 4.640 -0.018 0.000 0.249 117 D C -1.196 175.271 176.300 0.278 0.000 1.034 117 D CA 0.556 54.648 54.000 0.153 0.000 0.902 117 D CB 1.023 41.877 40.800 0.090 0.000 1.182 117 D HN 0.620 nan 8.370 nan 0.000 0.436 118 Y N -2.073 118.295 120.300 0.114 0.000 2.779 118 Y HA 0.478 5.020 4.550 -0.013 0.000 0.340 118 Y C -1.279 174.698 175.900 0.128 0.000 1.252 118 Y CA -1.255 56.883 58.100 0.063 0.000 1.072 118 Y CB 0.990 39.519 38.460 0.115 0.000 1.343 118 Y HN 0.001 nan 8.280 nan 0.000 0.450 119 K N 1.654 122.214 120.400 0.267 0.000 2.267 119 K HA 0.783 5.092 4.320 -0.018 0.000 0.246 119 K C -1.585 175.295 176.600 0.467 0.000 0.954 119 K CA -0.882 55.605 56.287 0.332 0.000 0.824 119 K CB 2.487 35.186 32.500 0.331 0.000 1.167 119 K HN 0.626 nan 8.250 nan 0.000 0.431 120 L N 1.166 122.651 121.223 0.436 0.000 2.381 120 L HA 0.517 4.846 4.340 -0.018 0.000 0.274 120 L C -0.015 176.728 176.870 -0.212 0.000 0.988 120 L CA -0.866 54.054 54.840 0.132 0.000 0.824 120 L CB 2.104 44.250 42.059 0.145 0.000 1.263 120 L HN 0.770 nan 8.230 nan 0.000 0.410 121 G N 1.940 110.117 108.800 -1.039 0.000 2.416 121 G HA2 0.707 4.656 3.960 -0.018 0.000 0.329 121 G HA3 0.707 4.656 3.960 -0.018 0.000 0.329 121 G C -1.363 172.840 174.900 -1.161 0.000 1.173 121 G CA -0.310 43.682 45.100 -1.847 0.000 0.929 121 G HN 0.310 nan 8.290 nan 0.000 0.475 122 F N 1.311 120.918 119.950 -0.573 0.000 2.427 122 F HA 0.398 4.916 4.527 -0.015 0.000 0.348 122 F C 0.067 175.721 175.800 -0.244 0.000 1.125 122 F CA -0.869 56.954 58.000 -0.295 0.000 0.989 122 F CB 2.584 41.506 39.000 -0.130 0.000 1.165 122 F HN 0.140 nan 8.300 nan 0.000 0.442 123 V N 5.151 125.013 119.914 -0.085 0.000 2.294 123 V HA 0.328 4.437 4.120 -0.018 0.000 0.272 123 V C -0.029 176.059 176.094 -0.009 0.000 1.027 123 V CA -0.820 61.447 62.300 -0.055 0.000 0.823 123 V CB 0.586 32.358 31.823 -0.085 0.000 1.030 123 V HN 0.691 nan 8.190 nan 0.000 0.457 129 V N 2.879 122.796 119.914 0.006 0.000 2.432 129 V HA 0.223 4.332 4.120 -0.018 0.000 0.271 129 V C 0.333 176.433 176.094 0.010 0.000 1.046 129 V CA 0.427 62.733 62.300 0.010 0.000 0.945 129 V CB 1.397 33.225 31.823 0.010 0.000 0.992 129 V HN 0.107 nan 8.190 nan 0.000 0.471 130 T N 5.832 120.400 114.554 0.024 0.000 2.867 130 T HA 0.076 4.415 4.350 -0.018 0.000 0.297 130 T C 0.080 174.785 174.700 0.008 0.000 0.989 130 T CA 0.325 62.447 62.100 0.035 0.000 1.159 130 T CB 0.220 69.138 68.868 0.083 0.000 0.928 130 T HN 0.787 nan 8.240 nan 0.000 0.538 131 E N 2.608 122.782 120.200 -0.043 0.000 2.204 131 E HA 0.465 4.804 4.350 -0.018 0.000 0.276 131 E C -1.196 175.235 176.600 -0.281 0.000 0.974 131 E CA -0.751 55.568 56.400 -0.135 0.000 0.815 131 E CB 1.022 30.644 29.700 -0.131 0.000 1.119 131 E HN 0.311 nan 8.360 nan 0.000 0.393 132 V N 5.439 125.061 119.914 -0.486 0.000 2.459 132 V HA 0.373 4.482 4.120 -0.018 0.000 0.295 132 V C -0.223 175.303 176.094 -0.947 0.000 1.029 132 V CA -0.670 61.132 62.300 -0.831 0.000 0.874 132 V CB 1.311 32.609 31.823 -0.874 0.000 0.985 132 V HN 0.590 nan 8.190 nan 0.000 0.438 133 I N 4.922 125.037 120.570 -0.760 0.000 2.377 133 I HA 0.407 4.567 4.170 -0.018 0.000 0.293 133 I C -0.800 175.151 176.117 -0.276 0.000 0.987 133 I CA -0.474 60.539 61.300 -0.478 0.000 1.185 133 I CB 1.457 39.313 38.000 -0.239 0.000 1.341 133 I HN 0.661 nan 8.210 nan 0.000 0.455 134 Y N 6.481 126.627 120.300 -0.256 0.000 2.341 134 Y HA 0.807 5.347 4.550 -0.016 0.000 0.338 134 Y C -0.716 175.263 175.900 0.133 0.000 0.965 134 Y CA -0.957 57.135 58.100 -0.013 0.000 1.108 134 Y CB 1.405 39.822 38.460 -0.072 0.000 1.180 134 Y HN 0.618 nan 8.280 nan 0.000 0.458 135 A N 9.234 131.855 122.820 -0.332 0.000 2.310 135 A HA 0.601 4.910 4.320 -0.018 0.000 0.304 135 A C -2.932 174.356 177.584 -0.493 0.000 1.231 135 A CA -2.019 49.825 52.037 -0.321 0.000 0.799 135 A CB 0.527 19.496 19.000 -0.053 0.000 1.162 135 A HN 0.585 nan 8.150 nan 0.000 0.486 136 P HA 0.208 nan 4.420 nan 0.000 0.267 136 P C -0.529 176.743 177.300 -0.046 0.000 1.200 136 P CA 0.168 63.124 63.100 -0.239 0.000 0.772 136 P CB 1.045 32.708 31.700 -0.063 0.000 0.855 137 V N 4.326 124.268 119.914 0.047 0.000 2.482 137 V HA 0.208 4.317 4.120 -0.018 0.000 0.295 137 V C 1.034 177.173 176.094 0.074 0.000 1.026 137 V CA -0.238 62.092 62.300 0.050 0.000 0.856 137 V CB 1.426 33.279 31.823 0.049 0.000 1.001 137 V HN 0.451 nan 8.190 nan 0.000 0.424 138 L N 2.901 124.163 121.223 0.065 0.000 2.920 138 L HA 0.273 4.602 4.340 -0.018 0.000 0.257 138 L C 1.971 178.868 176.870 0.045 0.000 1.150 138 L CA -0.068 54.818 54.840 0.075 0.000 0.959 138 L CB 0.001 42.121 42.059 0.103 0.000 1.321 138 L HN 0.525 nan 8.230 nan 0.000 0.555 139 K N 0.727 121.144 120.400 0.029 0.000 2.304 139 K HA -0.276 4.033 4.320 -0.018 0.000 0.204 139 K C 1.750 178.359 176.600 0.016 0.000 1.044 139 K CA 1.558 57.854 56.287 0.014 0.000 0.932 139 K CB -0.039 32.464 32.500 0.004 0.000 0.735 139 K HN 0.161 nan 8.250 nan 0.000 0.468 140 Q N 0.119 119.935 119.800 0.027 0.000 2.282 140 Q HA 0.054 4.383 4.340 -0.018 0.000 0.206 140 Q C -0.578 175.444 176.000 0.037 0.000 0.878 140 Q CA 0.001 55.822 55.803 0.029 0.000 0.944 140 Q CB 0.621 29.381 28.738 0.036 0.000 1.100 140 Q HN -0.056 nan 8.270 nan 0.000 0.509 141 R N 0.747 121.268 120.500 0.035 0.000 2.340 141 R HA 0.206 4.536 4.340 -0.018 0.000 0.300 141 R C 0.109 176.409 176.300 -0.001 0.000 1.069 141 R CA -0.107 56.011 56.100 0.030 0.000 0.984 141 R CB 0.633 30.951 30.300 0.030 0.000 1.003 141 R HN 0.296 nan 8.270 nan 0.000 0.459 142 S N 1.103 116.804 115.700 0.002 0.000 2.572 142 S HA -0.030 4.429 4.470 -0.018 0.000 0.267 142 S C 1.013 175.557 174.600 -0.093 0.000 1.361 142 S CA 0.047 58.232 58.200 -0.025 0.000 1.009 142 S CB 0.561 63.762 63.200 0.001 0.000 0.888 142 S HN 0.557 nan 8.310 nan 0.000 0.553 143 T N 1.671 116.142 114.554 -0.139 0.000 2.833 143 T HA -0.057 4.282 4.350 -0.018 0.000 0.269 143 T C 1.465 175.840 174.700 -0.540 0.000 1.054 143 T CA 1.849 63.759 62.100 -0.316 0.000 1.135 143 T CB -0.443 68.271 68.868 -0.256 0.000 0.869 143 T HN 0.728 nan 8.240 nan 0.000 0.466 144 E N 1.263 121.321 120.200 -0.237 0.000 2.076 144 E HA -0.022 4.317 4.350 -0.018 0.000 0.190 144 E C 2.229 178.796 176.600 -0.055 0.000 0.979 144 E CA 0.716 57.072 56.400 -0.073 0.000 0.807 144 E CB -0.170 29.569 29.700 0.066 0.000 0.761 144 E HN 0.550 nan 8.360 nan 0.000 0.454 145 E N -0.035 120.126 120.200 -0.063 0.000 2.209 145 E HA -0.198 4.141 4.350 -0.018 0.000 0.196 145 E C 1.673 178.256 176.600 -0.029 0.000 0.993 145 E CA 0.612 56.987 56.400 -0.042 0.000 0.819 145 E CB -0.019 29.681 29.700 0.001 0.000 0.745 145 E HN 0.093 nan 8.360 nan 0.000 0.477 146 L N -0.334 120.829 121.223 -0.100 0.000 2.162 146 L HA -0.079 4.250 4.340 -0.018 0.000 0.205 146 L C 1.637 178.485 176.870 -0.036 0.000 1.086 146 L CA 1.394 56.191 54.840 -0.072 0.000 0.778 146 L CB -0.343 41.619 42.059 -0.161 0.000 0.928 146 L HN 0.076 nan 8.230 nan 0.000 0.446 147 Y N -0.940 119.354 120.300 -0.009 0.000 2.165 147 Y HA -0.227 4.312 4.550 -0.019 0.000 0.286 147 Y C 3.068 178.958 175.900 -0.016 0.000 1.155 147 Y CA 1.342 59.426 58.100 -0.027 0.000 1.164 147 Y CB -1.417 37.026 38.460 -0.028 0.000 0.978 147 Y HN 0.236 nan 8.280 nan 0.000 0.513 148 S N -0.069 115.718 115.700 0.146 0.000 2.353 148 S HA -0.170 4.289 4.470 -0.018 0.000 0.222 148 S C 2.109 176.751 174.600 0.071 0.000 1.035 148 S CA 1.400 59.640 58.200 0.066 0.000 1.025 148 S CB -0.583 62.615 63.200 -0.003 0.000 0.902 148 S HN 0.409 nan 8.310 nan 0.000 0.440 149 L N 0.750 122.034 121.223 0.103 0.000 2.046 149 L HA -0.124 4.205 4.340 -0.018 0.000 0.208 149 L C 2.836 179.886 176.870 0.301 0.000 1.077 149 L CA 1.447 56.400 54.840 0.189 0.000 0.747 149 L CB -0.558 41.655 42.059 0.256 0.000 0.896 149 L HN 0.379 nan 8.230 nan 0.000 0.432 150 Q N -0.549 119.366 119.800 0.193 0.000 2.234 150 Q HA -0.162 4.167 4.340 -0.018 0.000 0.206 150 Q C 2.310 178.344 176.000 0.057 0.000 0.980 150 Q CA 1.657 57.476 55.803 0.028 0.000 0.869 150 Q CB 0.060 28.740 28.738 -0.095 0.000 0.912 150 Q HN 0.448 nan 8.270 nan 0.000 0.436 151 S N -0.034 115.706 115.700 0.067 0.000 2.414 151 S HA -0.029 4.430 4.470 -0.018 0.000 0.227 151 S C 1.441 176.057 174.600 0.027 0.000 1.022 151 S CA 0.838 59.058 58.200 0.034 0.000 0.958 151 S CB 0.122 63.337 63.200 0.024 0.000 0.797 151 S HN 0.284 nan 8.310 nan 0.000 0.493 152 K N -0.175 120.249 120.400 0.039 0.000 2.287 152 K HA 0.235 4.544 4.320 -0.018 0.000 0.199 152 K C -0.495 176.097 176.600 -0.014 0.000 1.061 152 K CA 0.071 56.360 56.287 0.004 0.000 0.976 152 K CB 0.075 32.569 32.500 -0.011 0.000 0.898 152 K HN 0.118 nan 8.250 nan 0.000 0.492 153 L N 2.966 124.208 121.223 0.032 0.000 2.305 153 L HA 0.224 4.554 4.340 -0.018 0.000 0.281 153 L C -2.342 174.510 176.870 -0.030 0.000 1.085 153 L CA -2.172 52.641 54.840 -0.044 0.000 0.813 153 L CB 0.224 42.218 42.059 -0.108 0.000 1.157 153 L HN -0.075 nan 8.230 nan 0.000 0.436 154 P HA 0.002 nan 4.420 nan 0.000 0.266 154 P C 0.797 177.923 177.300 -0.290 0.000 1.195 154 P CA -0.070 62.825 63.100 -0.342 0.000 0.768 154 P CB 0.540 31.776 31.700 -0.774 0.000 0.838 155 E N 2.120 122.277 120.200 -0.071 0.000 2.196 155 E HA -0.311 4.028 4.350 -0.018 0.000 0.222 155 E C 1.342 178.038 176.600 0.160 0.000 1.072 155 E CA 2.037 58.496 56.400 0.100 0.000 0.902 155 E CB -0.420 29.349 29.700 0.114 0.000 0.780 155 E HN 0.700 nan 8.360 nan 0.000 0.467 156 Y N -1.183 119.221 120.300 0.173 0.000 2.616 156 Y HA 0.108 4.666 4.550 0.014 0.000 0.296 156 Y C 1.696 177.697 175.900 0.170 0.000 1.154 156 Y CA 0.121 58.318 58.100 0.161 0.000 1.325 156 Y CB -0.280 38.247 38.460 0.112 0.000 1.007 156 Y HN -0.013 nan 8.280 nan 0.000 0.542 157 L N -0.839 120.320 121.223 -0.106 0.000 2.552 157 L HA 0.020 4.349 4.340 -0.018 0.000 0.227 157 L C 0.674 177.476 176.870 -0.113 0.000 1.146 157 L CA 0.613 55.384 54.840 -0.115 0.000 0.858 157 L CB -0.314 41.462 42.059 -0.472 0.000 0.969 157 L HN 0.268 nan 8.230 nan 0.000 0.451 158 F N -0.375 119.670 119.950 0.158 0.000 2.695 158 F HA 0.152 4.667 4.527 -0.021 0.000 0.303 158 F C 1.056 176.941 175.800 0.141 0.000 1.091 158 F CA -0.365 57.713 58.000 0.130 0.000 1.300 158 F CB 0.278 39.316 39.000 0.063 0.000 1.071 158 F HN 0.056 nan 8.300 nan 0.000 0.578 159 E N -1.021 119.374 120.200 0.325 0.000 2.303 159 E HA 0.416 4.755 4.350 -0.018 0.000 0.254 159 E C -0.404 176.350 176.600 0.256 0.000 0.979 159 E CA -0.984 55.566 56.400 0.250 0.000 0.843 159 E CB 0.682 30.521 29.700 0.233 0.000 1.245 159 E HN -0.219 nan 8.360 nan 0.000 0.413 160 T N 1.168 115.826 114.554 0.173 0.000 2.856 160 T HA 0.424 4.763 4.350 -0.018 0.000 0.292 160 T C -0.314 174.506 174.700 0.200 0.000 0.980 160 T CA -0.311 61.881 62.100 0.153 0.000 1.091 160 T CB 0.119 69.034 68.868 0.079 0.000 0.936 160 T HN 0.198 nan 8.240 nan 0.000 0.503 161 L N 1.570 122.934 121.223 0.234 0.000 2.350 161 L HA 0.758 5.088 4.340 -0.018 0.000 0.260 161 L C -0.063 176.771 176.870 -0.060 0.000 1.015 161 L CA -0.982 53.948 54.840 0.151 0.000 0.821 161 L CB 2.284 44.494 42.059 0.253 0.000 1.370 161 L HN 0.550 nan 8.230 nan 0.000 0.416 162 S N 0.964 116.607 115.700 -0.096 0.000 2.536 162 S HA 0.912 5.371 4.470 -0.018 0.000 0.287 162 S C -1.267 173.229 174.600 -0.173 0.000 1.101 162 S CA -0.411 57.623 58.200 -0.277 0.000 0.950 162 S CB 1.157 64.269 63.200 -0.146 0.000 1.056 162 S HN 0.458 nan 8.310 nan 0.000 0.481 163 F N 0.705 120.556 119.950 -0.164 0.000 2.744 163 F HA 0.712 5.222 4.527 -0.028 0.000 0.311 163 F C -3.288 172.439 175.800 -0.122 0.000 1.144 163 F CA -2.155 55.757 58.000 -0.146 0.000 0.938 163 F CB -0.034 38.852 39.000 -0.190 0.000 1.292 163 F HN 0.321 nan 8.300 nan 0.000 0.444 164 P HA 0.168 nan 4.420 nan 0.000 0.272 164 P C 0.792 178.212 177.300 0.200 0.000 1.230 164 P CA -0.356 62.812 63.100 0.112 0.000 0.788 164 P CB 0.947 32.697 31.700 0.083 0.000 0.949 165 L N 2.572 123.872 121.223 0.128 0.000 2.127 165 L HA -0.201 4.129 4.340 -0.018 0.000 0.211 165 L C 1.942 178.902 176.870 0.150 0.000 1.089 165 L CA 2.411 57.352 54.840 0.167 0.000 0.757 165 L CB -1.469 40.676 42.059 0.143 0.000 0.899 165 L HN 0.419 nan 8.230 nan 0.000 0.434 166 S N -3.104 112.658 115.700 0.104 0.000 2.547 166 S HA -0.020 4.439 4.470 -0.018 0.000 0.235 166 S C 1.546 176.182 174.600 0.059 0.000 0.980 166 S CA 0.917 59.159 58.200 0.070 0.000 0.941 166 S CB -0.347 62.881 63.200 0.047 0.000 0.763 166 S HN 0.425 nan 8.310 nan 0.000 0.532 167 S N 0.557 116.301 115.700 0.073 0.000 2.650 167 S HA 0.354 4.813 4.470 -0.018 0.000 0.240 167 S C 0.996 175.550 174.600 -0.078 0.000 1.007 167 S CA -0.391 57.803 58.200 -0.011 0.000 0.984 167 S CB 0.283 63.450 63.200 -0.055 0.000 0.910 167 S HN 0.386 nan 8.310 nan 0.000 0.509 168 L N 3.155 124.426 121.223 0.080 0.000 2.046 168 L HA 0.011 4.341 4.340 -0.018 0.000 0.208 168 L C 2.006 178.978 176.870 0.171 0.000 1.077 168 L CA 1.816 56.758 54.840 0.170 0.000 0.747 168 L CB -0.764 41.474 42.059 0.298 0.000 0.896 168 L HN 0.357 nan 8.230 nan 0.000 0.432 169 N N -0.751 118.022 118.700 0.123 0.000 2.084 169 N HA -0.274 4.456 4.740 -0.018 0.000 0.190 169 N C 1.926 177.520 175.510 0.139 0.000 1.030 169 N CA 1.701 54.832 53.050 0.134 0.000 0.849 169 N CB -0.072 38.461 38.487 0.076 0.000 1.012 169 N HN 0.555 nan 8.380 nan 0.000 0.423 170 Q N -0.477 119.357 119.800 0.055 0.000 2.096 170 Q HA -0.204 4.125 4.340 -0.018 0.000 0.208 170 Q C 1.919 177.904 176.000 -0.024 0.000 0.993 170 Q CA 2.126 57.932 55.803 0.004 0.000 0.862 170 Q CB -0.259 28.456 28.738 -0.040 0.000 0.915 170 Q HN 0.429 nan 8.270 nan 0.000 0.416 171 F N -0.431 119.383 119.950 -0.227 0.000 2.102 171 F HA -0.256 4.256 4.527 -0.024 0.000 0.298 171 F C 2.053 177.752 175.800 -0.168 0.000 1.105 171 F CA 1.695 59.495 58.000 -0.332 0.000 1.239 171 F CB -0.633 37.971 39.000 -0.661 0.000 0.991 171 F HN 0.204 nan 8.300 nan 0.000 0.474 172 Y N 1.155 121.384 120.300 -0.119 0.000 2.256 172 Y HA -0.273 4.265 4.550 -0.020 0.000 0.288 172 Y C 2.025 177.824 175.900 -0.169 0.000 1.155 172 Y CA 2.312 60.337 58.100 -0.126 0.000 1.203 172 Y CB -1.103 37.384 38.460 0.045 0.000 0.980 172 Y HN 0.218 nan 8.280 nan 0.000 0.530 173 N N -0.074 118.525 118.700 -0.168 0.000 2.142 173 N HA -0.156 4.574 4.740 -0.018 0.000 0.186 173 N C 1.647 176.975 175.510 -0.302 0.000 1.023 173 N CA 1.267 54.180 53.050 -0.228 0.000 0.852 173 N CB -0.094 38.367 38.487 -0.043 0.000 0.998 173 N HN 0.378 nan 8.380 nan 0.000 0.424 174 K N 0.895 121.108 120.400 -0.312 0.000 2.032 174 K HA -0.116 4.194 4.320 -0.018 0.000 0.209 174 K C 1.936 178.304 176.600 -0.386 0.000 1.048 174 K CA 1.060 57.164 56.287 -0.306 0.000 0.927 174 K CB -0.186 32.134 32.500 -0.299 0.000 0.712 174 K HN 0.231 nan 8.250 nan 0.000 0.441 175 I N 1.070 121.307 120.570 -0.555 0.000 2.226 175 I HA -0.260 3.899 4.170 -0.018 0.000 0.245 175 I C 2.593 178.480 176.117 -0.382 0.000 1.100 175 I CA 1.023 62.022 61.300 -0.502 0.000 1.374 175 I CB -0.442 37.211 38.000 -0.579 0.000 1.057 175 I HN 0.162 nan 8.210 nan 0.000 0.413 176 A N 1.038 123.571 122.820 -0.479 0.000 1.877 176 A HA -0.210 4.099 4.320 -0.018 0.000 0.216 176 A C 2.304 179.750 177.584 -0.230 0.000 1.186 176 A CA 1.582 53.387 52.037 -0.387 0.000 0.620 176 A CB -0.446 18.229 19.000 -0.541 0.000 0.822 176 A HN 0.310 nan 8.150 nan 0.000 0.443 177 K N 0.028 120.298 120.400 -0.216 0.000 2.209 177 K HA -0.057 4.253 4.320 -0.018 0.000 0.204 177 K C 2.285 178.809 176.600 -0.126 0.000 1.048 177 K CA 1.346 57.549 56.287 -0.140 0.000 0.940 177 K CB -0.136 32.291 32.500 -0.121 0.000 0.729 177 K HN 0.428 nan 8.250 nan 0.000 0.451 178 S N 1.364 116.966 115.700 -0.162 0.000 2.357 178 S HA -0.031 4.428 4.470 -0.018 0.000 0.221 178 S C 1.847 176.384 174.600 -0.105 0.000 1.031 178 S CA 0.973 59.090 58.200 -0.139 0.000 0.982 178 S CB -0.112 62.975 63.200 -0.189 0.000 0.853 178 S HN 0.178 nan 8.310 nan 0.000 0.458 179 L N 1.170 122.325 121.223 -0.113 0.000 2.376 179 L HA 0.047 4.376 4.340 -0.018 0.000 0.219 179 L C 0.183 177.021 176.870 -0.054 0.000 1.133 179 L CA 0.066 54.863 54.840 -0.072 0.000 0.816 179 L CB -0.731 41.291 42.059 -0.061 0.000 0.933 179 L HN 0.288 nan 8.230 nan 0.000 0.449 180 N N 0.000 118.661 118.700 -0.066 0.000 1.763 180 N HA 0.000 4.729 4.740 -0.018 0.000 0.220 180 N CA 0.000 53.023 53.050 -0.045 0.000 0.885 180 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 180 N HN 0.000 nan 8.380 nan 0.000 0.667