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 3nja_1_B DATA FIRST_RESID 12 DATA SEQUENCE DAGIGSWVLH XESGRLEWSQ AVHDIFGTDS ATFDATEDAY FQRVHPDDRA DATA SEQUENCE RVRRELDRHV LGDRPFDVEY RIVRPDGQVR ELLERNHIQR QASGQVDHLW DATA SEQUENCE GTVIDXTE 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.296 176.300 -0.007 0.000 2.045 12 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 12 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 13 A N 1.972 124.788 122.820 -0.008 0.000 2.303 13 A HA 0.702 5.022 4.320 0.000 0.000 0.217 13 A C 1.354 178.934 177.584 -0.007 0.000 1.205 13 A CA 1.274 53.309 52.037 -0.002 0.000 0.875 13 A CB -0.535 18.468 19.000 0.005 0.000 0.910 13 A HN 1.514 nan 8.150 nan 0.000 0.501 14 G N -0.346 108.445 108.800 -0.014 0.000 2.632 14 G HA2 -0.106 3.854 3.960 0.000 0.000 0.224 14 G HA3 -0.106 3.854 3.960 0.000 0.000 0.224 14 G C -0.324 174.563 174.900 -0.021 0.000 1.341 14 G CA -0.347 44.743 45.100 -0.017 0.000 0.880 14 G HN 0.600 nan 8.290 nan 0.000 0.566 15 I N 2.119 122.678 120.570 -0.019 0.000 2.815 15 I HA 0.424 4.594 4.170 0.000 0.000 0.291 15 I C 1.476 177.582 176.117 -0.019 0.000 1.209 15 I CA 1.522 62.811 61.300 -0.019 0.000 1.431 15 I CB 0.263 38.253 38.000 -0.017 0.000 1.351 15 I HN 1.021 nan 8.210 nan 0.000 0.585 16 G N 3.572 112.361 108.800 -0.019 0.000 2.420 16 G HA2 0.694 4.654 3.960 0.000 0.000 0.331 16 G HA3 0.694 4.654 3.960 0.000 0.000 0.331 16 G C -0.959 173.951 174.900 0.017 0.000 1.168 16 G CA -0.481 44.604 45.100 -0.025 0.000 0.936 16 G HN 0.726 nan 8.290 nan 0.000 0.479 17 S N 0.835 116.542 115.700 0.012 0.000 2.568 17 S HA 0.866 5.336 4.470 0.000 0.000 0.293 17 S C -0.885 173.759 174.600 0.074 0.000 1.089 17 S CA -0.901 57.289 58.200 -0.017 0.000 0.945 17 S CB 1.902 65.046 63.200 -0.092 0.000 1.077 17 S HN 1.124 nan 8.310 nan 0.000 0.485 18 W N -0.264 121.011 121.300 -0.041 0.000 3.167 18 W HA 0.730 5.390 4.660 0.000 0.000 0.324 18 W C -2.556 173.963 176.519 -0.000 0.000 1.230 18 W CA -1.139 56.227 57.345 0.036 0.000 1.184 18 W CB 0.711 30.190 29.460 0.032 0.000 1.414 18 W HN 0.543 nan 8.180 nan 0.000 0.551 19 V N 3.648 123.710 119.914 0.247 0.000 2.588 19 V HA 0.356 4.476 4.120 0.000 0.000 0.304 19 V C -0.796 175.369 176.094 0.118 0.000 1.042 19 V CA -0.731 61.570 62.300 0.002 0.000 0.877 19 V CB 1.894 33.595 31.823 -0.202 0.000 0.996 19 V HN 0.441 nan 8.190 nan 0.000 0.425 20 L N 5.745 127.057 121.223 0.148 0.000 2.283 20 L HA 0.558 4.898 4.340 0.000 0.000 0.281 20 L C 0.303 177.134 176.870 -0.065 0.000 1.033 20 L CA 0.199 55.091 54.840 0.086 0.000 0.848 20 L CB 0.225 42.398 42.059 0.190 0.000 1.226 20 L HN 0.637 nan 8.230 nan 0.000 0.429 24 S N -0.359 115.375 115.700 0.055 0.000 2.428 24 S HA 0.179 4.650 4.470 0.000 0.000 0.230 24 S C 1.784 176.411 174.600 0.045 0.000 1.014 24 S CA 2.093 60.310 58.200 0.027 0.000 0.957 24 S CB -0.607 62.580 63.200 -0.021 0.000 0.784 24 S HN 1.092 nan 8.310 nan 0.000 0.499 25 G N 1.098 109.948 108.800 0.083 0.000 2.220 25 G HA2 -0.318 3.642 3.960 0.000 0.000 0.269 25 G HA3 -0.318 3.642 3.960 0.000 0.000 0.269 25 G C 0.302 175.243 174.900 0.068 0.000 0.977 25 G CA 0.522 45.663 45.100 0.068 0.000 0.634 25 G HN 0.633 nan 8.290 nan 0.000 0.539 26 R N -0.032 120.529 120.500 0.101 0.000 2.570 26 R HA 0.366 4.706 4.340 0.000 0.000 0.277 26 R C -0.505 175.886 176.300 0.151 0.000 1.039 26 R CA -0.212 55.950 56.100 0.103 0.000 1.065 26 R CB 0.241 30.601 30.300 0.099 0.000 0.964 26 R HN 0.361 nan 8.270 nan 0.000 0.428 27 L N 4.357 125.603 121.223 0.039 0.000 2.319 27 L HA 0.309 4.649 4.340 0.000 0.000 0.281 27 L C -0.888 175.983 176.870 0.002 0.000 1.005 27 L CA -0.043 54.794 54.840 -0.004 0.000 0.828 27 L CB 1.667 43.622 42.059 -0.173 0.000 1.227 27 L HN 0.589 nan 8.230 nan 0.000 0.415 28 E N 4.679 124.973 120.200 0.158 0.000 2.167 28 E HA 0.235 4.586 4.350 0.000 0.000 0.284 28 E C -1.471 175.385 176.600 0.426 0.000 1.016 28 E CA -0.309 56.227 56.400 0.226 0.000 0.817 28 E CB 0.894 30.731 29.700 0.228 0.000 1.080 28 E HN 0.411 nan 8.360 nan 0.000 0.397 29 W N 1.816 123.181 121.300 0.107 0.000 2.632 29 W HA 0.197 4.857 4.660 0.000 0.000 0.328 29 W C 0.334 176.926 176.519 0.121 0.000 1.044 29 W CA -1.381 55.993 57.345 0.049 0.000 1.225 29 W CB 1.596 30.928 29.460 -0.213 0.000 1.396 29 W HN 0.390 nan 8.180 nan 0.000 0.499 30 S N 1.213 117.072 115.700 0.266 0.000 2.585 30 S HA 0.018 4.488 4.470 0.000 0.000 0.273 30 S C 0.959 175.694 174.600 0.225 0.000 1.339 30 S CA -0.224 58.089 58.200 0.188 0.000 1.028 30 S CB 1.532 64.787 63.200 0.093 0.000 0.906 30 S HN 0.479 nan 8.310 nan 0.000 0.528 31 Q N 2.022 121.941 119.800 0.199 0.000 2.297 31 Q HA -0.071 4.269 4.340 0.000 0.000 0.208 31 Q C 1.955 178.038 176.000 0.137 0.000 0.981 31 Q CA 1.974 57.895 55.803 0.197 0.000 0.876 31 Q CB -0.953 27.850 28.738 0.107 0.000 0.921 31 Q HN 0.942 nan 8.270 nan 0.000 0.446 32 A N -0.933 121.931 122.820 0.073 0.000 1.969 32 A HA -0.085 4.235 4.320 0.000 0.000 0.218 32 A C 2.154 179.718 177.584 -0.033 0.000 1.169 32 A CA 1.427 53.476 52.037 0.020 0.000 0.635 32 A CB -0.505 18.498 19.000 0.005 0.000 0.810 32 A HN 0.269 nan 8.150 nan 0.000 0.445 33 V N -0.627 119.219 119.914 -0.113 0.000 2.255 33 V HA -0.211 3.909 4.120 0.000 0.000 0.243 33 V C 2.343 178.252 176.094 -0.309 0.000 1.038 33 V CA 1.847 63.924 62.300 -0.372 0.000 1.008 33 V CB -1.106 30.150 31.823 -0.946 0.000 0.645 33 V HN 0.639 nan 8.190 nan 0.000 0.449 34 H N 0.252 119.236 119.070 -0.143 0.000 2.437 34 H HA -0.211 4.345 4.556 0.001 0.000 0.296 34 H C 2.152 177.505 175.328 0.041 0.000 1.121 34 H CA 2.069 58.142 56.048 0.041 0.000 1.255 34 H CB -0.177 29.666 29.762 0.135 0.000 1.366 34 H HN 0.489 nan 8.280 nan 0.000 0.512 35 D N 0.346 120.819 120.400 0.122 0.000 2.162 35 D HA -0.079 4.561 4.640 0.000 0.000 0.203 35 D C 2.342 178.654 176.300 0.020 0.000 0.967 35 D CA 0.657 54.698 54.000 0.069 0.000 0.840 35 D CB -0.249 40.576 40.800 0.042 0.000 0.972 35 D HN 0.515 nan 8.370 nan 0.000 0.482 36 I N -1.959 118.598 120.570 -0.022 0.000 2.761 36 I HA -0.090 4.080 4.170 0.000 0.000 0.261 36 I C 1.382 177.392 176.117 -0.179 0.000 1.198 36 I CA 0.910 62.147 61.300 -0.105 0.000 1.482 36 I CB -0.160 37.748 38.000 -0.153 0.000 1.100 36 I HN -0.218 nan 8.210 nan 0.000 0.445 37 F N 2.251 122.090 119.950 -0.185 0.000 2.664 37 F HA 0.318 4.845 4.527 0.000 0.000 0.296 37 F C 1.891 177.668 175.800 -0.037 0.000 1.125 37 F CA 0.930 58.849 58.000 -0.135 0.000 1.444 37 F CB 0.096 38.974 39.000 -0.205 0.000 1.114 37 F HN 0.309 nan 8.300 nan 0.000 0.576 38 G N 1.537 110.414 108.800 0.129 0.000 2.198 38 G HA2 -0.265 3.696 3.960 0.000 0.000 0.257 38 G HA3 -0.265 3.696 3.960 0.000 0.000 0.257 38 G C 0.173 175.167 174.900 0.157 0.000 1.042 38 G CA 0.408 45.574 45.100 0.109 0.000 0.791 38 G HN 0.462 nan 8.290 nan 0.000 0.502 39 T N -2.918 111.769 114.554 0.222 0.000 2.938 39 T HA 0.677 5.028 4.350 0.000 0.000 0.285 39 T C -0.799 174.052 174.700 0.251 0.000 1.028 39 T CA -0.411 61.846 62.100 0.261 0.000 1.005 39 T CB 2.913 71.942 68.868 0.267 0.000 1.157 39 T HN 0.077 nan 8.240 nan 0.000 0.550 40 D N 0.073 120.594 120.400 0.202 0.000 2.256 40 D HA 0.266 4.906 4.640 0.000 0.000 0.240 40 D C 1.355 177.557 176.300 -0.163 0.000 1.062 40 D CA -0.274 53.742 54.000 0.027 0.000 0.832 40 D CB 2.246 43.076 40.800 0.050 0.000 1.135 40 D HN 0.589 nan 8.370 nan 0.000 0.484 41 S N 3.424 118.770 115.700 -0.589 0.000 2.368 41 S HA -0.257 4.213 4.470 0.000 0.000 0.226 41 S C 1.873 176.392 174.600 -0.135 0.000 1.044 41 S CA 1.831 59.617 58.200 -0.690 0.000 1.062 41 S CB -0.216 62.743 63.200 -0.401 0.000 0.931 41 S HN 0.539 nan 8.310 nan 0.000 0.440 42 A N 0.277 123.055 122.820 -0.071 0.000 2.121 42 A HA 0.081 4.401 4.320 0.000 0.000 0.218 42 A C 2.214 179.813 177.584 0.025 0.000 1.154 42 A CA 1.849 53.881 52.037 -0.009 0.000 0.679 42 A CB -0.782 18.213 19.000 -0.009 0.000 0.795 42 A HN 0.918 nan 8.150 nan 0.000 0.458 43 T N -5.319 109.273 114.554 0.064 0.000 3.058 43 T HA 0.350 4.700 4.350 0.000 0.000 0.278 43 T C -0.028 174.747 174.700 0.126 0.000 0.974 43 T CA -0.360 61.786 62.100 0.076 0.000 0.893 43 T CB -0.379 68.534 68.868 0.075 0.000 1.138 43 T HN 0.197 nan 8.240 nan 0.000 0.529 44 F N 2.845 122.816 119.950 0.035 0.000 2.410 44 F HA 0.437 4.964 4.527 0.000 0.000 0.349 44 F C 0.766 176.542 175.800 -0.041 0.000 1.117 44 F CA -1.160 56.861 58.000 0.035 0.000 1.104 44 F CB 1.176 40.265 39.000 0.149 0.000 1.122 44 F HN -0.124 nan 8.300 nan 0.000 0.483 45 D N 4.820 124.653 120.400 -0.945 0.000 2.228 45 D HA -0.178 4.462 4.640 0.000 0.000 0.203 45 D C 1.179 177.060 176.300 -0.698 0.000 0.988 45 D CA 1.660 55.235 54.000 -0.708 0.000 0.864 45 D CB -0.263 40.177 40.800 -0.599 0.000 0.928 45 D HN 0.823 nan 8.370 nan 0.000 0.469 46 A N 0.491 122.623 122.820 -1.146 0.000 2.416 46 A HA -0.167 4.153 4.320 0.000 0.000 0.293 46 A C 0.467 177.840 177.584 -0.350 0.000 1.452 46 A CA 1.363 53.120 52.037 -0.467 0.000 0.738 46 A CB -1.996 16.905 19.000 -0.164 0.000 1.123 46 A HN 0.309 nan 8.150 nan 0.000 0.389 47 T N -1.986 112.347 114.554 -0.367 0.000 2.883 47 T HA 0.571 4.921 4.350 0.000 0.000 0.296 47 T C 0.941 175.601 174.700 -0.068 0.000 1.117 47 T CA 0.366 62.363 62.100 -0.171 0.000 1.006 47 T CB 1.638 70.420 68.868 -0.144 0.000 1.191 47 T HN 0.541 nan 8.240 nan 0.000 0.508 48 E N 0.615 120.830 120.200 0.025 0.000 2.077 48 E HA -0.163 4.187 4.350 0.000 0.000 0.193 48 E C 1.227 178.026 176.600 0.331 0.000 0.989 48 E CA 1.937 58.429 56.400 0.153 0.000 0.800 48 E CB -0.077 29.739 29.700 0.193 0.000 0.746 48 E HN 0.729 nan 8.360 nan 0.000 0.452 49 D N -0.044 120.492 120.400 0.227 0.000 2.104 49 D HA -0.173 4.467 4.640 0.000 0.000 0.194 49 D C 1.857 178.271 176.300 0.190 0.000 0.994 49 D CA 1.824 55.965 54.000 0.234 0.000 0.830 49 D CB -0.227 40.629 40.800 0.094 0.000 0.959 49 D HN 0.260 nan 8.370 nan 0.000 0.452 50 A N -0.578 122.277 122.820 0.059 0.000 1.917 50 A HA -0.221 4.100 4.320 0.000 0.000 0.219 50 A C 2.282 179.998 177.584 0.221 0.000 1.182 50 A CA 1.862 53.908 52.037 0.015 0.000 0.633 50 A CB -1.464 17.308 19.000 -0.380 0.000 0.819 50 A HN 0.615 nan 8.150 nan 0.000 0.448 51 Y N -0.923 119.431 120.300 0.090 0.000 2.181 51 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 51 Y C 1.821 177.736 175.900 0.024 0.000 1.146 51 Y CA 1.836 59.954 58.100 0.030 0.000 1.164 51 Y CB -0.519 37.850 38.460 -0.152 0.000 0.982 51 Y HN 0.223 nan 8.280 nan 0.000 0.515 52 F N 0.748 120.607 119.950 -0.150 0.000 2.259 52 F HA -0.150 4.378 4.527 0.000 0.000 0.298 52 F C 2.317 178.042 175.800 -0.125 0.000 1.088 52 F CA 1.293 59.136 58.000 -0.262 0.000 1.358 52 F CB -0.458 38.500 39.000 -0.070 0.000 1.040 52 F HN 0.103 nan 8.300 nan 0.000 0.505 53 Q N -0.016 119.865 119.800 0.135 0.000 2.364 53 Q HA -0.087 4.254 4.340 0.000 0.000 0.209 53 Q C 1.832 177.883 176.000 0.085 0.000 0.977 53 Q CA 0.922 56.783 55.803 0.098 0.000 0.885 53 Q CB -0.257 28.538 28.738 0.096 0.000 0.941 53 Q HN 0.353 nan 8.270 nan 0.000 0.464 54 R N -0.164 120.392 120.500 0.093 0.000 2.334 54 R HA 0.190 4.530 4.340 0.000 0.000 0.216 54 R C 0.013 176.349 176.300 0.061 0.000 0.905 54 R CA -0.020 56.170 56.100 0.150 0.000 1.064 54 R CB 0.709 31.228 30.300 0.364 0.000 1.046 54 R HN -0.014 nan 8.270 nan 0.000 0.508 55 V N 2.202 122.086 119.914 -0.049 0.000 2.465 55 V HA 0.076 4.196 4.120 0.000 0.000 0.279 55 V C 0.647 176.756 176.094 0.024 0.000 1.045 55 V CA -0.891 61.363 62.300 -0.077 0.000 0.938 55 V CB 1.386 33.075 31.823 -0.224 0.000 0.986 55 V HN 0.272 nan 8.190 nan 0.000 0.467 56 H N 8.384 127.431 119.070 -0.038 0.000 3.195 56 H HA -0.038 4.519 4.556 0.000 0.000 0.302 56 H C -1.456 173.877 175.328 0.008 0.000 0.950 56 H CA -0.713 55.325 56.048 -0.015 0.000 1.398 56 H CB 1.356 31.105 29.762 -0.022 0.000 1.377 56 H HN 0.410 nan 8.280 nan 0.000 0.572 57 P HA -0.153 nan 4.420 nan 0.000 0.217 57 P C 0.687 178.104 177.300 0.196 0.000 1.148 57 P CA 1.207 64.354 63.100 0.078 0.000 0.828 57 P CB 0.373 32.058 31.700 -0.024 0.000 0.783 58 D N -0.773 119.885 120.400 0.431 0.000 2.378 58 D HA -0.065 4.576 4.640 0.000 0.000 0.227 58 D C 0.999 177.361 176.300 0.104 0.000 1.012 58 D CA 0.839 54.965 54.000 0.210 0.000 0.905 58 D CB -0.329 40.542 40.800 0.119 0.000 0.895 58 D HN 0.196 nan 8.370 nan 0.000 0.532 59 D N -0.888 119.593 120.400 0.135 0.000 2.479 59 D HA 0.112 4.753 4.640 0.000 0.000 0.221 59 D C 1.843 178.218 176.300 0.124 0.000 1.104 59 D CA -0.058 53.994 54.000 0.086 0.000 0.849 59 D CB 0.355 41.190 40.800 0.057 0.000 1.072 59 D HN 0.072 nan 8.370 nan 0.000 0.502 60 R N 1.020 121.608 120.500 0.147 0.000 2.096 60 R HA -0.011 4.330 4.340 0.000 0.000 0.235 60 R C 2.124 178.499 176.300 0.125 0.000 1.127 60 R CA 1.398 57.619 56.100 0.202 0.000 0.968 60 R CB -0.122 30.276 30.300 0.163 0.000 0.861 60 R HN 0.042 nan 8.270 nan 0.000 0.440 61 A N 1.182 124.039 122.820 0.063 0.000 1.873 61 A HA -0.155 4.165 4.320 0.000 0.000 0.215 61 A C 2.146 179.770 177.584 0.067 0.000 1.186 61 A CA 1.096 53.151 52.037 0.031 0.000 0.616 61 A CB -0.470 18.543 19.000 0.021 0.000 0.823 61 A HN 0.186 nan 8.150 nan 0.000 0.442 62 R N -0.402 120.145 120.500 0.079 0.000 2.097 62 R HA -0.157 4.183 4.340 0.000 0.000 0.236 62 R C 2.078 178.450 176.300 0.120 0.000 1.135 62 R CA 2.122 58.273 56.100 0.085 0.000 0.934 62 R CB -0.635 29.707 30.300 0.070 0.000 0.846 62 R HN 0.327 nan 8.270 nan 0.000 0.431 63 V N 0.974 120.985 119.914 0.161 0.000 2.287 63 V HA -0.300 3.821 4.120 0.000 0.000 0.248 63 V C 2.536 178.786 176.094 0.260 0.000 1.053 63 V CA 2.017 64.446 62.300 0.216 0.000 1.027 63 V CB -0.552 31.440 31.823 0.283 0.000 0.646 63 V HN 0.414 nan 8.190 nan 0.000 0.447 64 R N -0.510 120.149 120.500 0.266 0.000 2.096 64 R HA -0.205 4.135 4.340 0.000 0.000 0.240 64 R C 2.548 178.931 176.300 0.139 0.000 1.139 64 R CA 1.973 58.182 56.100 0.181 0.000 0.952 64 R CB -0.366 29.922 30.300 -0.021 0.000 0.854 64 R HN 0.489 nan 8.270 nan 0.000 0.436 65 R N 0.326 120.892 120.500 0.111 0.000 2.081 65 R HA -0.126 4.214 4.340 0.000 0.000 0.235 65 R C 2.165 178.549 176.300 0.139 0.000 1.131 65 R CA 1.446 57.608 56.100 0.103 0.000 0.960 65 R CB -0.120 30.229 30.300 0.081 0.000 0.856 65 R HN 0.388 nan 8.270 nan 0.000 0.436 66 E N 0.557 120.853 120.200 0.161 0.000 2.106 66 E HA -0.151 4.199 4.350 0.000 0.000 0.192 66 E C 2.050 178.809 176.600 0.266 0.000 0.984 66 E CA 0.843 57.372 56.400 0.215 0.000 0.806 66 E CB -0.031 29.768 29.700 0.164 0.000 0.750 66 E HN 0.277 nan 8.360 nan 0.000 0.458 67 L N 1.277 122.618 121.223 0.197 0.000 1.961 67 L HA -0.224 4.117 4.340 0.000 0.000 0.210 67 L C 2.107 179.096 176.870 0.199 0.000 1.072 67 L CA 1.222 56.174 54.840 0.186 0.000 0.749 67 L CB -0.479 41.694 42.059 0.190 0.000 0.889 67 L HN 0.030 nan 8.230 nan 0.000 0.432 68 D N -0.290 120.209 120.400 0.165 0.000 2.158 68 D HA -0.217 4.423 4.640 0.000 0.000 0.197 68 D C 2.232 178.609 176.300 0.130 0.000 0.995 68 D CA 1.131 55.210 54.000 0.132 0.000 0.846 68 D CB -0.219 40.642 40.800 0.102 0.000 0.941 68 D HN 0.190 nan 8.370 nan 0.000 0.456 69 R N -0.698 119.890 120.500 0.146 0.000 2.115 69 R HA -0.122 4.218 4.340 0.000 0.000 0.230 69 R C 1.812 178.135 176.300 0.039 0.000 1.111 69 R CA 1.200 57.355 56.100 0.091 0.000 0.976 69 R CB 0.030 30.379 30.300 0.081 0.000 0.870 69 R HN 0.292 nan 8.270 nan 0.000 0.445 70 H N -1.570 117.544 119.070 0.074 0.000 2.399 70 H HA -0.016 4.540 4.556 0.001 0.000 0.300 70 H C 1.791 177.157 175.328 0.064 0.000 1.048 70 H CA 1.290 57.378 56.048 0.067 0.000 1.370 70 H CB 0.110 29.913 29.762 0.068 0.000 1.428 70 H HN 0.012 nan 8.280 nan 0.000 0.534 71 V N -0.263 119.769 119.914 0.197 0.000 2.548 71 V HA -0.062 4.059 4.120 0.000 0.000 0.249 71 V C 1.172 177.326 176.094 0.101 0.000 1.055 71 V CA 1.571 63.952 62.300 0.134 0.000 1.065 71 V CB -0.061 31.837 31.823 0.127 0.000 0.681 71 V HN 0.313 nan 8.190 nan 0.000 0.462 72 L N -0.336 120.947 121.223 0.099 0.000 2.993 72 L HA 0.570 4.910 4.340 0.000 0.000 0.264 72 L C 1.357 178.277 176.870 0.084 0.000 1.154 72 L CA 0.891 55.783 54.840 0.086 0.000 0.972 72 L CB 0.199 42.309 42.059 0.084 0.000 1.373 72 L HN 0.341 nan 8.230 nan 0.000 0.564 73 G N -1.011 107.833 108.800 0.073 0.000 2.616 73 G HA2 0.177 4.137 3.960 0.000 0.000 0.268 73 G HA3 0.177 4.137 3.960 0.000 0.000 0.268 73 G C -0.837 174.108 174.900 0.075 0.000 1.213 73 G CA -0.311 44.829 45.100 0.067 0.000 0.926 73 G HN 0.111 nan 8.290 nan 0.000 0.523 74 D N -0.561 119.899 120.400 0.100 0.000 2.425 74 D HA 0.120 4.761 4.640 0.000 0.000 0.247 74 D C 0.124 176.456 176.300 0.055 0.000 1.147 74 D CA 0.129 54.197 54.000 0.113 0.000 0.879 74 D CB 0.492 41.407 40.800 0.192 0.000 1.179 74 D HN 0.062 nan 8.370 nan 0.000 0.456 75 R N 4.774 125.301 120.500 0.045 0.000 2.494 75 R HA 0.316 4.656 4.340 0.000 0.000 0.284 75 R C -2.374 173.960 176.300 0.057 0.000 1.525 75 R CA -1.666 54.449 56.100 0.025 0.000 1.460 75 R CB 0.987 31.298 30.300 0.019 0.000 1.134 75 R HN 0.435 nan 8.270 nan 0.000 0.592 76 P HA 0.292 nan 4.420 nan 0.000 0.272 76 P C -0.521 176.783 177.300 0.007 0.000 1.240 76 P CA -0.088 62.852 63.100 -0.267 0.000 0.791 76 P CB 0.444 31.777 31.700 -0.612 0.000 0.978 77 F N -2.573 117.199 119.950 -0.296 0.000 2.773 77 F HA 0.569 5.097 4.527 0.001 0.000 0.314 77 F C -1.425 174.286 175.800 -0.149 0.000 1.160 77 F CA -1.142 56.753 58.000 -0.175 0.000 0.920 77 F CB 0.901 39.831 39.000 -0.117 0.000 1.323 77 F HN 0.038 nan 8.300 nan 0.000 0.457 78 D N 1.221 121.649 120.400 0.047 0.000 2.228 78 D HA 0.673 5.313 4.640 0.000 0.000 0.247 78 D C -0.976 175.387 176.300 0.105 0.000 0.995 78 D CA -0.308 53.677 54.000 -0.025 0.000 0.903 78 D CB 2.627 43.423 40.800 -0.006 0.000 1.205 78 D HN 0.487 nan 8.370 nan 0.000 0.459 79 V N 0.791 120.741 119.914 0.060 0.000 2.733 79 V HA 0.280 4.400 4.120 0.000 0.000 0.306 79 V C -0.278 175.882 176.094 0.111 0.000 1.084 79 V CA -0.890 61.502 62.300 0.154 0.000 0.905 79 V CB 2.372 34.341 31.823 0.243 0.000 1.010 79 V HN 0.380 nan 8.190 nan 0.000 0.424 80 E N 3.327 123.589 120.200 0.103 0.000 2.191 80 E HA 0.758 5.108 4.350 0.000 0.000 0.274 80 E C -1.717 174.958 176.600 0.125 0.000 0.948 80 E CA -0.586 55.814 56.400 0.000 0.000 0.802 80 E CB 2.595 32.290 29.700 -0.009 0.000 1.137 80 E HN 0.760 nan 8.360 nan 0.000 0.397 81 Y N -1.467 118.836 120.300 0.005 0.000 2.638 81 Y HA 0.410 4.960 4.550 0.000 0.000 0.334 81 Y C -1.176 174.727 175.900 0.005 0.000 1.182 81 Y CA -1.344 56.761 58.100 0.007 0.000 1.102 81 Y CB 0.530 38.996 38.460 0.010 0.000 1.343 81 Y HN 0.282 nan 8.280 nan 0.000 0.463 82 R N 2.643 123.247 120.500 0.174 0.000 2.490 82 R HA 0.731 5.071 4.340 0.000 0.000 0.278 82 R C -0.422 176.010 176.300 0.220 0.000 1.069 82 R CA -0.488 55.675 56.100 0.104 0.000 1.080 82 R CB 1.101 31.443 30.300 0.071 0.000 1.030 82 R HN 0.786 nan 8.270 nan 0.000 0.491 83 I N -1.896 118.757 120.570 0.139 0.000 3.023 83 I HA 0.632 4.802 4.170 0.000 0.000 0.312 83 I C -0.669 175.493 176.117 0.075 0.000 1.056 83 I CA -1.216 60.171 61.300 0.144 0.000 1.033 83 I CB 1.928 40.017 38.000 0.149 0.000 1.233 83 I HN 0.269 nan 8.210 nan 0.000 0.462 84 V N 3.262 123.213 119.914 0.062 0.000 2.409 84 V HA 0.532 4.652 4.120 0.000 0.000 0.290 84 V C -0.083 176.032 176.094 0.034 0.000 1.017 84 V CA -0.447 61.877 62.300 0.040 0.000 0.841 84 V CB 1.180 33.023 31.823 0.033 0.000 1.003 84 V HN 0.797 nan 8.190 nan 0.000 0.426 85 R N 5.786 126.302 120.500 0.027 0.000 2.694 85 R HA 0.234 4.575 4.340 0.000 0.000 0.268 85 R C -1.544 174.768 176.300 0.019 0.000 1.061 85 R CA -1.008 55.106 56.100 0.023 0.000 1.133 85 R CB 0.511 30.822 30.300 0.018 0.000 1.020 85 R HN 0.539 nan 8.270 nan 0.000 0.475 86 P HA -0.202 nan 4.420 nan 0.000 0.217 86 P C 0.342 177.649 177.300 0.012 0.000 1.148 86 P CA 1.437 64.546 63.100 0.014 0.000 0.834 86 P CB 0.055 31.763 31.700 0.014 0.000 0.783 87 D N -2.001 118.405 120.400 0.012 0.000 2.324 87 D HA 0.084 4.724 4.640 0.000 0.000 0.235 87 D C 1.360 177.666 176.300 0.009 0.000 1.095 87 D CA 0.480 54.486 54.000 0.009 0.000 0.871 87 D CB -1.005 39.800 40.800 0.008 0.000 0.906 87 D HN 0.242 nan 8.370 nan 0.000 0.522 88 G N -0.394 108.412 108.800 0.011 0.000 2.176 88 G HA2 -0.278 3.682 3.960 0.000 0.000 0.253 88 G HA3 -0.278 3.682 3.960 0.000 0.000 0.253 88 G C 0.122 175.029 174.900 0.011 0.000 0.979 88 G CA -0.098 45.008 45.100 0.011 0.000 0.641 88 G HN 0.395 nan 8.290 nan 0.000 0.530 89 Q N 0.255 120.062 119.800 0.011 0.000 2.288 89 Q HA 0.550 4.891 4.340 0.000 0.000 0.254 89 Q C 0.311 176.319 176.000 0.013 0.000 0.932 89 Q CA -0.288 55.521 55.803 0.010 0.000 0.902 89 Q CB 1.862 30.605 28.738 0.008 0.000 1.203 89 Q HN 0.235 nan 8.270 nan 0.000 0.415 90 V N 4.659 124.580 119.914 0.012 0.000 2.465 90 V HA 0.388 4.508 4.120 0.000 0.000 0.279 90 V C 0.181 176.279 176.094 0.007 0.000 1.045 90 V CA -0.437 61.871 62.300 0.014 0.000 0.938 90 V CB 1.147 32.979 31.823 0.015 0.000 0.986 90 V HN 0.513 nan 8.190 nan 0.000 0.467 91 R N 3.319 123.824 120.500 0.007 0.000 2.621 91 R HA 0.477 4.817 4.340 0.000 0.000 0.292 91 R C -0.676 175.606 176.300 -0.031 0.000 0.969 91 R CA -0.662 55.431 56.100 -0.011 0.000 0.887 91 R CB 2.214 32.507 30.300 -0.011 0.000 1.180 91 R HN 0.717 nan 8.270 nan 0.000 0.450 92 E N 2.490 122.660 120.200 -0.051 0.000 2.167 92 E HA 0.282 4.632 4.350 0.000 0.000 0.284 92 E C -0.462 176.046 176.600 -0.153 0.000 1.016 92 E CA -0.619 55.727 56.400 -0.089 0.000 0.817 92 E CB 1.062 30.724 29.700 -0.062 0.000 1.080 92 E HN 0.014 nan 8.360 nan 0.000 0.397 93 L N 3.248 124.295 121.223 -0.294 0.000 2.334 93 L HA 0.406 4.746 4.340 0.000 0.000 0.276 93 L C -0.809 175.835 176.870 -0.376 0.000 1.014 93 L CA -0.790 53.822 54.840 -0.380 0.000 0.815 93 L CB 1.327 43.039 42.059 -0.579 0.000 1.268 93 L HN 0.441 nan 8.230 nan 0.000 0.428 94 L N 2.992 124.075 121.223 -0.233 0.000 2.296 94 L HA 0.544 4.884 4.340 0.000 0.000 0.286 94 L C -0.440 176.346 176.870 -0.139 0.000 1.023 94 L CA 0.043 54.783 54.840 -0.167 0.000 0.812 94 L CB 1.300 43.300 42.059 -0.098 0.000 1.223 94 L HN 0.726 nan 8.230 nan 0.000 0.421 95 E N 5.074 125.210 120.200 -0.107 0.000 2.218 95 E HA 0.362 4.712 4.350 0.000 0.000 0.263 95 E C -1.160 175.362 176.600 -0.129 0.000 0.879 95 E CA -0.801 55.558 56.400 -0.068 0.000 0.762 95 E CB 1.280 31.011 29.700 0.051 0.000 1.166 95 E HN 0.607 nan 8.360 nan 0.000 0.415 96 R N 4.029 124.440 120.500 -0.149 0.000 2.294 96 R HA 0.332 4.673 4.340 0.000 0.000 0.319 96 R C -0.757 175.301 176.300 -0.403 0.000 0.984 96 R CA -0.387 55.553 56.100 -0.267 0.000 0.861 96 R CB 0.777 30.977 30.300 -0.167 0.000 1.104 96 R HN 0.557 nan 8.270 nan 0.000 0.451 97 N N 2.694 120.935 118.700 -0.765 0.000 2.362 97 N HA 0.288 5.028 4.740 0.000 0.000 0.298 97 N C -1.200 173.718 175.510 -0.986 0.000 1.048 97 N CA -0.605 51.906 53.050 -0.897 0.000 0.858 97 N CB 1.701 39.326 38.487 -1.436 0.000 1.218 97 N HN 0.502 nan 8.380 nan 0.000 0.488 98 H N 1.569 120.161 119.070 -0.797 0.000 2.600 98 H HA 0.443 4.999 4.556 0.000 0.000 0.357 98 H C -0.255 174.749 175.328 -0.539 0.000 1.106 98 H CA -0.409 55.131 56.048 -0.846 0.000 1.193 98 H CB 2.215 30.842 29.762 -1.891 0.000 1.594 98 H HN 0.347 nan 8.280 nan 0.000 0.526 99 I N 2.165 122.695 120.570 -0.066 0.000 2.498 99 I HA 0.188 4.358 4.170 0.000 0.000 0.301 99 I C 0.007 176.245 176.117 0.201 0.000 0.984 99 I CA -0.731 60.623 61.300 0.090 0.000 1.204 99 I CB 1.774 39.848 38.000 0.124 0.000 1.362 99 I HN 0.477 nan 8.210 nan 0.000 0.471 100 Q N 6.068 126.025 119.800 0.262 0.000 2.303 100 Q HA 0.496 4.836 4.340 0.000 0.000 0.267 100 Q C -1.406 174.713 176.000 0.199 0.000 1.011 100 Q CA -0.700 55.276 55.803 0.287 0.000 0.740 100 Q CB 1.557 30.538 28.738 0.405 0.000 1.250 100 Q HN 0.576 nan 8.270 nan 0.000 0.458 101 R N 1.703 122.293 120.500 0.150 0.000 2.607 101 R HA 0.453 4.793 4.340 0.000 0.000 0.261 101 R C -0.315 176.042 176.300 0.096 0.000 1.051 101 R CA -0.802 55.363 56.100 0.108 0.000 1.110 101 R CB 1.223 31.577 30.300 0.090 0.000 1.158 101 R HN 0.676 nan 8.270 nan 0.000 0.543 102 Q N -0.262 119.581 119.800 0.072 0.000 2.193 102 Q HA 0.311 4.651 4.340 0.000 0.000 0.246 102 Q C 0.711 176.745 176.000 0.056 0.000 0.959 102 Q CA -0.399 55.441 55.803 0.061 0.000 0.904 102 Q CB 1.452 30.218 28.738 0.046 0.000 1.238 102 Q HN 0.757 nan 8.270 nan 0.000 0.469 103 A N 1.010 123.860 122.820 0.050 0.000 2.093 103 A HA -0.226 4.095 4.320 0.000 0.000 0.222 103 A C 1.879 179.491 177.584 0.047 0.000 1.162 103 A CA 2.243 54.309 52.037 0.048 0.000 0.655 103 A CB -0.588 18.435 19.000 0.040 0.000 0.805 103 A HN 0.705 nan 8.150 nan 0.000 0.461 104 S N -1.965 113.760 115.700 0.043 0.000 2.453 104 S HA 0.298 4.769 4.470 0.000 0.000 0.231 104 S C 1.724 176.350 174.600 0.044 0.000 1.005 104 S CA 1.189 59.413 58.200 0.040 0.000 0.949 104 S CB -0.128 63.092 63.200 0.033 0.000 0.774 104 S HN 1.715 nan 8.310 nan 0.000 0.510 105 G N 0.675 109.505 108.800 0.049 0.000 2.313 105 G HA2 -0.273 3.687 3.960 0.000 0.000 0.215 105 G HA3 -0.273 3.687 3.960 0.000 0.000 0.215 105 G C 0.056 174.984 174.900 0.046 0.000 1.023 105 G CA -0.055 45.076 45.100 0.051 0.000 0.626 105 G HN 0.483 nan 8.290 nan 0.000 0.503 106 Q N 1.116 120.939 119.800 0.038 0.000 2.304 106 Q HA 0.326 4.666 4.340 0.000 0.000 0.315 106 Q C 0.719 176.742 176.000 0.038 0.000 1.075 106 Q CA 0.710 56.532 55.803 0.031 0.000 0.988 106 Q CB 0.900 29.652 28.738 0.022 0.000 1.146 106 Q HN 1.041 nan 8.270 nan 0.000 0.383 107 V N 3.943 123.878 119.914 0.035 0.000 2.455 107 V HA 0.048 4.169 4.120 0.000 0.000 0.273 107 V C 0.204 176.309 176.094 0.018 0.000 1.045 107 V CA 0.281 62.611 62.300 0.049 0.000 0.976 107 V CB 1.430 33.289 31.823 0.060 0.000 0.993 107 V HN 1.022 nan 8.190 nan 0.000 0.475 108 D N 4.328 124.747 120.400 0.033 0.000 2.144 108 D HA 0.095 4.736 4.640 0.000 0.000 0.207 108 D C 0.169 176.311 176.300 -0.264 0.000 0.970 108 D CA 1.370 55.330 54.000 -0.067 0.000 0.853 108 D CB 0.190 41.029 40.800 0.065 0.000 1.007 108 D HN 0.856 nan 8.370 nan 0.000 0.469 109 H N -1.566 117.583 119.070 0.132 0.000 2.961 109 H HA 0.512 5.068 4.556 0.000 0.000 0.371 109 H C -0.852 174.608 175.328 0.219 0.000 1.190 109 H CA -0.813 55.336 56.048 0.168 0.000 1.138 109 H CB 1.718 31.593 29.762 0.189 0.000 1.816 109 H HN -0.132 nan 8.280 nan 0.000 0.551 110 L N 2.135 123.548 121.223 0.316 0.000 2.365 110 L HA 0.542 4.882 4.340 0.000 0.000 0.267 110 L C -0.791 176.287 176.870 0.347 0.000 1.033 110 L CA -0.782 54.191 54.840 0.221 0.000 0.802 110 L CB 1.318 43.441 42.059 0.107 0.000 1.267 110 L HN 0.665 nan 8.230 nan 0.000 0.457 111 W N -0.038 121.321 121.300 0.098 0.000 3.161 111 W HA 0.638 5.298 4.660 0.000 0.000 0.314 111 W C -0.712 175.862 176.519 0.091 0.000 1.245 111 W CA -0.367 57.017 57.345 0.065 0.000 1.191 111 W CB 0.590 30.063 29.460 0.023 0.000 1.392 111 W HN 0.760 nan 8.180 nan 0.000 0.568 112 G N 0.996 109.984 108.800 0.314 0.000 2.455 112 G HA2 0.527 4.487 3.960 0.000 0.000 0.223 112 G HA3 0.527 4.487 3.960 0.000 0.000 0.223 112 G C -1.139 173.852 174.900 0.151 0.000 1.226 112 G CA 0.197 45.404 45.100 0.179 0.000 0.948 112 G HN 1.230 nan 8.290 nan 0.000 0.478 113 T N -2.142 112.454 114.554 0.070 0.000 2.903 113 T HA 0.788 5.138 4.350 0.000 0.000 0.299 113 T C -0.683 174.025 174.700 0.013 0.000 1.093 113 T CA -0.184 61.949 62.100 0.054 0.000 1.002 113 T CB 1.615 70.517 68.868 0.058 0.000 1.127 113 T HN 1.863 nan 8.240 nan 0.000 0.488 114 V N -0.342 119.579 119.914 0.011 0.000 2.709 114 V HA 0.824 4.944 4.120 0.000 0.000 0.308 114 V C -1.170 174.908 176.094 -0.028 0.000 1.062 114 V CA -1.058 61.231 62.300 -0.017 0.000 0.901 114 V CB 1.156 32.979 31.823 0.000 0.000 1.003 114 V HN 0.901 nan 8.190 nan 0.000 0.425 115 I N 3.507 124.044 120.570 -0.056 0.000 2.436 115 I HA 0.495 4.665 4.170 0.000 0.000 0.289 115 I C 0.116 176.189 176.117 -0.073 0.000 1.010 115 I CA 0.092 61.362 61.300 -0.050 0.000 1.098 115 I CB 1.497 39.471 38.000 -0.043 0.000 1.266 115 I HN 0.820 nan 8.210 nan 0.000 0.434 119 E N 0.000 120.191 120.200 -0.015 0.000 2.725 119 E HA 0.000 4.350 4.350 0.000 0.000 0.291 119 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 119 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 119 E HN 0.000 nan 8.360 nan 0.000 0.440