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 2spc_1_B DATA FIRST_RESID 0 DATA SEQUENCE QNLDLQLYMR DCELAESWMS AREAFLNADD DANAGGNVEA LIKKHEDFDK DATA SEQUENCE AINGHEQKIA ALQTVADQLI AQNHYASNLV DEKRKQVLER WRHLKEGLIE DATA SEQUENCE KRSRLGD 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 0 Q HA 0.000 nan 4.340 nan 0.000 0.214 0 Q C 0.000 176.010 176.000 0.017 0.000 1.003 0 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 0 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 1 N N -0.021 118.689 118.700 0.016 0.000 3.121 1 N HA 0.201 4.942 4.740 0.001 0.000 0.324 1 N C 0.960 176.484 175.510 0.024 0.000 1.372 1 N CA -0.386 52.676 53.050 0.019 0.000 0.671 1 N CB -0.880 37.617 38.487 0.016 0.000 1.310 1 N HN 0.505 nan 8.380 nan 0.000 0.494 2 L N 1.306 122.542 121.223 0.021 0.000 1.987 2 L HA -0.277 4.064 4.340 0.001 0.000 0.230 2 L C 1.452 178.342 176.870 0.033 0.000 1.089 2 L CA 2.229 57.083 54.840 0.025 0.000 0.802 2 L CB -1.184 40.886 42.059 0.019 0.000 0.905 2 L HN 0.407 nan 8.230 nan 0.000 0.441 3 D N -0.759 119.656 120.400 0.026 0.000 2.149 3 D HA -0.270 4.371 4.640 0.001 0.000 0.194 3 D C 2.269 178.602 176.300 0.055 0.000 1.001 3 D CA 1.931 55.950 54.000 0.031 0.000 0.849 3 D CB -0.380 40.422 40.800 0.003 0.000 0.939 3 D HN 0.480 nan 8.370 nan 0.000 0.449 4 L N 0.467 121.714 121.223 0.040 0.000 2.017 4 L HA -0.230 4.110 4.340 0.001 0.000 0.208 4 L C 2.444 179.393 176.870 0.132 0.000 1.073 4 L CA 1.422 56.303 54.840 0.068 0.000 0.745 4 L CB -0.162 41.919 42.059 0.037 0.000 0.894 4 L HN -0.014 nan 8.230 nan 0.000 0.432 5 Q N -0.379 119.472 119.800 0.084 0.000 2.045 5 Q HA -0.261 4.080 4.340 0.001 0.000 0.206 5 Q C 2.300 178.347 176.000 0.079 0.000 0.991 5 Q CA 2.192 58.038 55.803 0.073 0.000 0.851 5 Q CB -0.354 28.411 28.738 0.044 0.000 0.911 5 Q HN 0.548 nan 8.270 nan 0.000 0.418 6 L N -0.544 120.727 121.223 0.079 0.000 2.012 6 L HA -0.242 4.099 4.340 0.001 0.000 0.210 6 L C 2.474 179.400 176.870 0.094 0.000 1.073 6 L CA 1.564 56.445 54.840 0.068 0.000 0.748 6 L CB -0.608 41.488 42.059 0.062 0.000 0.891 6 L HN 0.329 nan 8.230 nan 0.000 0.431 7 Y N 0.089 120.392 120.300 0.005 0.000 2.224 7 Y HA -0.253 4.298 4.550 0.001 0.000 0.289 7 Y C 2.573 178.480 175.900 0.012 0.000 1.146 7 Y CA 1.489 59.594 58.100 0.008 0.000 1.182 7 Y CB -0.025 38.438 38.460 0.005 0.000 0.983 7 Y HN 0.045 nan 8.280 nan 0.000 0.524 8 M N -0.303 119.335 119.600 0.063 0.000 2.254 8 M HA -0.105 4.376 4.480 0.001 0.000 0.265 8 M C 2.150 178.381 176.300 -0.114 0.000 1.066 8 M CA 1.256 56.508 55.300 -0.080 0.000 1.123 8 M CB -0.838 31.796 32.600 0.057 0.000 1.388 8 M HN 0.195 nan 8.290 nan 0.000 0.425 9 R N 1.349 121.819 120.500 -0.050 0.000 2.075 9 R HA -0.096 4.245 4.340 0.001 0.000 0.232 9 R C 1.531 177.789 176.300 -0.070 0.000 1.126 9 R CA 1.523 57.598 56.100 -0.041 0.000 0.963 9 R CB -0.871 29.423 30.300 -0.011 0.000 0.858 9 R HN 0.272 nan 8.270 nan 0.000 0.435 10 D N -0.638 119.706 120.400 -0.093 0.000 2.123 10 D HA -0.174 4.466 4.640 0.001 0.000 0.196 10 D C 1.926 178.150 176.300 -0.127 0.000 0.992 10 D CA 1.501 55.444 54.000 -0.095 0.000 0.833 10 D CB -0.410 40.342 40.800 -0.081 0.000 0.954 10 D HN 0.230 nan 8.370 nan 0.000 0.455 11 C N 0.637 119.782 119.300 -0.258 0.000 2.429 11 C HA -0.073 4.387 4.460 0.001 0.000 0.277 11 C C 2.603 177.530 174.990 -0.105 0.000 1.262 11 C CA 0.324 59.201 59.018 -0.235 0.000 1.733 11 C CB -0.773 26.731 27.740 -0.392 0.000 2.010 11 C HN 0.412 nan 8.230 nan 0.000 0.483 12 E N 0.641 120.787 120.200 -0.090 0.000 2.051 12 E HA -0.177 4.173 4.350 0.001 0.000 0.192 12 E C 2.049 178.649 176.600 -0.001 0.000 0.991 12 E CA 1.121 57.498 56.400 -0.038 0.000 0.799 12 E CB -0.180 29.500 29.700 -0.032 0.000 0.748 12 E HN 0.604 nan 8.360 nan 0.000 0.449 13 L N 0.459 121.681 121.223 -0.001 0.000 2.046 13 L HA -0.199 4.142 4.340 0.001 0.000 0.208 13 L C 2.576 179.507 176.870 0.101 0.000 1.077 13 L CA 1.090 55.949 54.840 0.031 0.000 0.747 13 L CB -0.507 41.553 42.059 0.001 0.000 0.896 13 L HN 0.149 nan 8.230 nan 0.000 0.432 14 A N 0.086 122.969 122.820 0.105 0.000 1.883 14 A HA -0.249 4.072 4.320 0.001 0.000 0.217 14 A C 2.184 179.874 177.584 0.176 0.000 1.186 14 A CA 1.926 54.105 52.037 0.236 0.000 0.624 14 A CB -0.542 18.558 19.000 0.167 0.000 0.822 14 A HN 0.471 nan 8.150 nan 0.000 0.444 15 E N 0.195 120.429 120.200 0.056 0.000 2.153 15 E HA -0.150 4.201 4.350 0.001 0.000 0.194 15 E C 2.337 178.958 176.600 0.035 0.000 0.988 15 E CA 1.326 57.728 56.400 0.004 0.000 0.811 15 E CB -0.174 29.515 29.700 -0.018 0.000 0.746 15 E HN 0.831 nan 8.360 nan 0.000 0.466 16 S N 0.393 116.142 115.700 0.081 0.000 2.383 16 S HA -0.188 4.283 4.470 0.001 0.000 0.227 16 S C 1.771 176.471 174.600 0.166 0.000 1.026 16 S CA 0.672 58.928 58.200 0.093 0.000 0.981 16 S CB -0.612 62.633 63.200 0.076 0.000 0.818 16 S HN 0.538 nan 8.310 nan 0.000 0.472 17 W N 2.382 123.686 121.300 0.007 0.000 2.358 17 W HA 0.067 4.727 4.660 0.001 0.000 0.303 17 W C 2.067 178.620 176.519 0.057 0.000 1.208 17 W CA 1.241 58.614 57.345 0.046 0.000 1.274 17 W CB -0.477 29.025 29.460 0.070 0.000 1.138 17 W HN 0.251 nan 8.180 nan 0.000 0.515 18 M N 0.142 119.658 119.600 -0.140 0.000 2.476 18 M HA -0.121 4.360 4.480 0.001 0.000 0.262 18 M C 1.983 178.193 176.300 -0.150 0.000 1.079 18 M CA 1.385 56.460 55.300 -0.375 0.000 1.104 18 M CB -0.397 31.934 32.600 -0.449 0.000 1.409 18 M HN -0.127 nan 8.290 nan 0.000 0.467 19 S N 0.413 116.086 115.700 -0.045 0.000 2.446 19 S HA 0.089 4.559 4.470 0.001 0.000 0.225 19 S C 2.050 176.666 174.600 0.026 0.000 1.016 19 S CA 0.878 59.070 58.200 -0.013 0.000 0.943 19 S CB -0.020 63.181 63.200 0.003 0.000 0.786 19 S HN 0.528 nan 8.310 nan 0.000 0.508 20 A N 2.151 125.011 122.820 0.066 0.000 1.872 20 A HA -0.057 4.264 4.320 0.001 0.000 0.214 20 A C 1.987 179.649 177.584 0.129 0.000 1.187 20 A CA 1.665 53.764 52.037 0.104 0.000 0.614 20 A CB -0.550 18.541 19.000 0.152 0.000 0.826 20 A HN 0.406 nan 8.150 nan 0.000 0.442 21 R N 0.103 120.673 120.500 0.117 0.000 2.097 21 R HA -0.203 4.138 4.340 0.001 0.000 0.236 21 R C 2.059 178.481 176.300 0.204 0.000 1.135 21 R CA 2.230 58.449 56.100 0.198 0.000 0.934 21 R CB -0.604 29.767 30.300 0.118 0.000 0.846 21 R HN 0.595 nan 8.270 nan 0.000 0.431 22 E N -0.848 119.385 120.200 0.056 0.000 2.273 22 E HA -0.222 4.128 4.350 0.001 0.000 0.198 22 E C 1.605 178.190 176.600 -0.025 0.000 1.002 22 E CA 1.157 57.553 56.400 -0.007 0.000 0.828 22 E CB -0.089 29.585 29.700 -0.042 0.000 0.747 22 E HN 0.560 nan 8.360 nan 0.000 0.491 23 A N 0.526 123.362 122.820 0.027 0.000 1.855 23 A HA -0.131 4.189 4.320 0.001 0.000 0.213 23 A C 1.938 179.524 177.584 0.003 0.000 1.195 23 A CA 1.110 53.157 52.037 0.017 0.000 0.610 23 A CB -0.875 18.153 19.000 0.046 0.000 0.837 23 A HN 0.524 nan 8.150 nan 0.000 0.444 24 F N 0.743 120.691 119.950 -0.003 0.000 2.120 24 F HA -0.209 4.319 4.527 0.001 0.000 0.300 24 F C 1.728 177.524 175.800 -0.007 0.000 1.095 24 F CA 1.772 59.766 58.000 -0.011 0.000 1.249 24 F CB -0.574 38.408 39.000 -0.029 0.000 0.995 24 F HN 0.146 nan 8.300 nan 0.000 0.480 25 L N 0.392 121.019 121.223 -0.993 0.000 2.079 25 L HA -0.273 4.068 4.340 0.001 0.000 0.210 25 L C 2.277 178.845 176.870 -0.502 0.000 1.081 25 L CA 1.848 56.074 54.840 -1.024 0.000 0.752 25 L CB -0.797 40.999 42.059 -0.438 0.000 0.896 25 L HN 0.293 nan 8.230 nan 0.000 0.433 26 N N -0.170 118.365 118.700 -0.276 0.000 2.084 26 N HA -0.155 4.585 4.740 0.001 0.000 0.190 26 N C 1.765 177.195 175.510 -0.134 0.000 1.030 26 N CA 1.590 54.549 53.050 -0.152 0.000 0.849 26 N CB -0.132 38.305 38.487 -0.083 0.000 1.012 26 N HN 0.338 nan 8.380 nan 0.000 0.423 27 A N 0.462 123.206 122.820 -0.126 0.000 1.841 27 A HA -0.207 4.113 4.320 0.001 0.000 0.216 27 A C 2.068 179.600 177.584 -0.086 0.000 1.199 27 A CA 2.117 54.118 52.037 -0.061 0.000 0.621 27 A CB -1.224 17.782 19.000 0.010 0.000 0.835 27 A HN 0.374 nan 8.150 nan 0.000 0.445 28 D N -0.071 120.213 120.400 -0.193 0.000 2.149 28 D HA -0.235 4.406 4.640 0.001 0.000 0.194 28 D C 1.690 177.927 176.300 -0.106 0.000 1.001 28 D CA 1.557 55.463 54.000 -0.156 0.000 0.849 28 D CB -0.407 40.175 40.800 -0.364 0.000 0.939 28 D HN 0.532 nan 8.370 nan 0.000 0.449 29 D N -0.313 119.994 120.400 -0.155 0.000 2.382 29 D HA -0.237 4.404 4.640 0.001 0.000 0.194 29 D C 0.798 177.072 176.300 -0.044 0.000 1.026 29 D CA 1.848 55.794 54.000 -0.091 0.000 0.913 29 D CB 0.005 40.749 40.800 -0.094 0.000 0.894 29 D HN 0.499 nan 8.370 nan 0.000 0.453 30 D N 0.221 120.600 120.400 -0.035 0.000 3.105 30 D HA 0.081 4.721 4.640 0.001 0.000 0.291 30 D C 1.468 177.771 176.300 0.005 0.000 1.218 30 D CA 0.488 54.480 54.000 -0.013 0.000 1.029 30 D CB -1.094 39.699 40.800 -0.012 0.000 1.207 30 D HN 0.207 nan 8.370 nan 0.000 0.437 31 A N 1.713 124.538 122.820 0.008 0.000 1.978 31 A HA -0.228 4.093 4.320 0.001 0.000 0.268 31 A C 0.343 177.954 177.584 0.046 0.000 1.247 31 A CA 0.767 52.824 52.037 0.032 0.000 0.893 31 A CB -1.978 17.051 19.000 0.049 0.000 1.021 31 A HN 0.365 nan 8.150 nan 0.000 0.345 32 N N -0.006 118.715 118.700 0.035 0.000 2.426 32 N HA 0.518 5.259 4.740 0.001 0.000 0.257 32 N C -0.104 175.426 175.510 0.033 0.000 1.002 32 N CA 0.140 53.213 53.050 0.038 0.000 0.942 32 N CB 1.151 39.656 38.487 0.030 0.000 1.112 32 N HN 0.390 nan 8.380 nan 0.000 0.499 33 A N 2.612 125.455 122.820 0.038 0.000 2.705 33 A HA 0.607 4.928 4.320 0.001 0.000 0.294 33 A C 1.229 178.831 177.584 0.030 0.000 1.039 33 A CA 0.064 52.120 52.037 0.032 0.000 1.005 33 A CB -0.829 18.190 19.000 0.032 0.000 1.192 33 A HN 1.091 nan 8.150 nan 0.000 0.513 34 G N 0.319 109.137 108.800 0.030 0.000 4.610 34 G HA2 0.227 4.188 3.960 0.001 0.000 0.323 34 G HA3 0.227 4.188 3.960 0.001 0.000 0.323 34 G C 1.529 176.449 174.900 0.034 0.000 1.377 34 G CA 0.867 45.984 45.100 0.028 0.000 1.023 34 G HN 2.749 nan 8.290 nan 0.000 0.755 35 G N -0.735 108.084 108.800 0.033 0.000 2.712 35 G HA2 0.440 4.401 3.960 0.001 0.000 0.686 35 G HA3 0.440 4.401 3.960 0.001 0.000 0.686 35 G C -0.644 174.274 174.900 0.029 0.000 1.181 35 G CA 0.529 45.651 45.100 0.036 0.000 0.762 35 G HN 2.451 nan 8.290 nan 0.000 0.641 36 N N -0.240 118.476 118.700 0.028 0.000 2.362 36 N HA 0.708 5.448 4.740 0.001 0.000 0.299 36 N C 1.328 176.852 175.510 0.023 0.000 1.170 36 N CA -0.175 52.888 53.050 0.022 0.000 0.825 36 N CB 1.869 40.367 38.487 0.017 0.000 1.299 36 N HN 0.730 nan 8.380 nan 0.000 0.502 37 V N 0.832 120.756 119.914 0.017 0.000 2.225 37 V HA -0.390 3.730 4.120 0.001 0.000 0.252 37 V C 2.026 178.131 176.094 0.018 0.000 1.055 37 V CA 2.479 64.788 62.300 0.015 0.000 1.032 37 V CB -1.043 30.784 31.823 0.007 0.000 0.655 37 V HN 0.822 nan 8.190 nan 0.000 0.458 38 E N -0.084 120.126 120.200 0.015 0.000 2.136 38 E HA -0.276 4.074 4.350 0.001 0.000 0.202 38 E C 2.126 178.742 176.600 0.026 0.000 1.019 38 E CA 1.722 58.132 56.400 0.017 0.000 0.819 38 E CB -0.421 29.287 29.700 0.013 0.000 0.739 38 E HN 0.666 nan 8.360 nan 0.000 0.458 39 A N 0.257 123.095 122.820 0.030 0.000 1.970 39 A HA -0.016 4.304 4.320 0.001 0.000 0.216 39 A C 2.090 179.710 177.584 0.060 0.000 1.170 39 A CA 0.507 52.567 52.037 0.039 0.000 0.645 39 A CB -0.266 18.753 19.000 0.033 0.000 0.816 39 A HN 0.114 nan 8.150 nan 0.000 0.447 40 L N -0.405 120.855 121.223 0.061 0.000 2.005 40 L HA -0.162 4.179 4.340 0.001 0.000 0.207 40 L C 2.449 179.387 176.870 0.112 0.000 1.072 40 L CA 1.334 56.227 54.840 0.088 0.000 0.744 40 L CB -0.529 41.572 42.059 0.070 0.000 0.895 40 L HN 0.355 nan 8.230 nan 0.000 0.433 41 I N 0.442 121.055 120.570 0.072 0.000 2.248 41 I HA -0.343 3.827 4.170 0.001 0.000 0.248 41 I C 2.623 178.802 176.117 0.104 0.000 1.107 41 I CA 1.674 63.013 61.300 0.064 0.000 1.373 41 I CB -0.256 37.754 38.000 0.017 0.000 1.055 41 I HN 0.313 nan 8.210 nan 0.000 0.418 42 K N 1.319 121.768 120.400 0.081 0.000 2.228 42 K HA -0.147 4.173 4.320 0.001 0.000 0.202 42 K C 2.063 178.716 176.600 0.088 0.000 1.051 42 K CA 1.185 57.515 56.287 0.071 0.000 0.960 42 K CB -0.044 32.478 32.500 0.037 0.000 0.743 42 K HN 0.097 nan 8.250 nan 0.000 0.458 43 K N -0.234 120.238 120.400 0.120 0.000 2.007 43 K HA -0.197 4.123 4.320 0.001 0.000 0.206 43 K C 2.115 178.878 176.600 0.272 0.000 1.047 43 K CA 1.711 58.081 56.287 0.138 0.000 0.937 43 K CB -0.295 32.314 32.500 0.181 0.000 0.718 43 K HN 0.408 nan 8.250 nan 0.000 0.438 44 H N 0.877 120.086 119.070 0.232 0.000 2.265 44 H HA -0.140 4.417 4.556 0.001 0.000 0.295 44 H C 1.913 177.373 175.328 0.220 0.000 1.084 44 H CA 2.251 58.454 56.048 0.258 0.000 1.261 44 H CB 0.146 29.982 29.762 0.124 0.000 1.360 44 H HN 0.238 nan 8.280 nan 0.000 0.487 45 E N -0.160 120.257 120.200 0.360 0.000 2.097 45 E HA -0.200 4.150 4.350 0.001 0.000 0.196 45 E C 1.827 178.495 176.600 0.113 0.000 1.000 45 E CA 1.465 58.003 56.400 0.230 0.000 0.804 45 E CB -0.131 29.655 29.700 0.143 0.000 0.740 45 E HN 0.647 nan 8.360 nan 0.000 0.454 46 D N -0.455 119.983 120.400 0.064 0.000 2.218 46 D HA -0.127 4.514 4.640 0.001 0.000 0.204 46 D C 1.611 177.865 176.300 -0.077 0.000 0.976 46 D CA 0.691 54.659 54.000 -0.054 0.000 0.853 46 D CB -0.250 40.462 40.800 -0.146 0.000 0.939 46 D HN 0.119 nan 8.370 nan 0.000 0.481 47 F N 1.233 121.149 119.950 -0.057 0.000 2.098 47 F HA -0.090 4.438 4.527 0.001 0.000 0.294 47 F C 2.150 177.896 175.800 -0.089 0.000 1.107 47 F CA 0.931 58.887 58.000 -0.074 0.000 1.234 47 F CB -0.271 38.650 39.000 -0.131 0.000 1.002 47 F HN -0.174 nan 8.300 nan 0.000 0.472 48 D N 0.300 120.766 120.400 0.111 0.000 2.133 48 D HA -0.192 4.449 4.640 0.001 0.000 0.195 48 D C 2.103 178.433 176.300 0.049 0.000 0.997 48 D CA 1.468 55.501 54.000 0.055 0.000 0.840 48 D CB -0.343 40.501 40.800 0.074 0.000 0.947 48 D HN 0.226 nan 8.370 nan 0.000 0.452 49 K N 0.391 120.812 120.400 0.036 0.000 2.057 49 K HA -0.037 4.283 4.320 0.001 0.000 0.207 49 K C 2.135 178.721 176.600 -0.022 0.000 1.049 49 K CA 1.249 57.541 56.287 0.009 0.000 0.931 49 K CB -0.111 32.387 32.500 -0.002 0.000 0.714 49 K HN 0.056 nan 8.250 nan 0.000 0.440 50 A N 1.410 124.194 122.820 -0.060 0.000 1.898 50 A HA -0.121 4.200 4.320 0.001 0.000 0.216 50 A C 2.105 179.585 177.584 -0.173 0.000 1.181 50 A CA 1.175 53.109 52.037 -0.172 0.000 0.620 50 A CB -0.599 18.273 19.000 -0.213 0.000 0.819 50 A HN 0.174 nan 8.150 nan 0.000 0.442 51 I N -0.223 120.340 120.570 -0.013 0.000 2.264 51 I HA -0.266 3.905 4.170 0.001 0.000 0.248 51 I C 2.296 178.438 176.117 0.042 0.000 1.111 51 I CA 1.862 63.187 61.300 0.041 0.000 1.382 51 I CB -0.518 37.522 38.000 0.066 0.000 1.060 51 I HN 0.392 nan 8.210 nan 0.000 0.418 52 N N 0.966 119.686 118.700 0.034 0.000 2.354 52 N HA -0.069 4.672 4.740 0.001 0.000 0.179 52 N C 1.829 177.389 175.510 0.083 0.000 1.021 52 N CA 1.188 54.270 53.050 0.054 0.000 0.887 52 N CB -0.087 38.428 38.487 0.047 0.000 0.974 52 N HN 0.276 nan 8.380 nan 0.000 0.437 53 G N -1.264 107.582 108.800 0.077 0.000 2.394 53 G HA2 -0.197 3.764 3.960 0.001 0.000 0.215 53 G HA3 -0.197 3.764 3.960 0.001 0.000 0.215 53 G C 1.221 176.358 174.900 0.395 0.000 1.165 53 G CA 0.669 45.889 45.100 0.198 0.000 0.784 53 G HN 0.445 nan 8.290 nan 0.000 0.535 54 H N -0.159 119.014 119.070 0.171 0.000 2.321 54 H HA -0.004 4.552 4.556 0.001 0.000 0.300 54 H C 2.610 177.975 175.328 0.062 0.000 1.087 54 H CA 1.245 57.265 56.048 -0.047 0.000 1.319 54 H CB 0.249 29.840 29.762 -0.285 0.000 1.379 54 H HN 0.358 nan 8.280 nan 0.000 0.501 55 E N 0.466 120.780 120.200 0.190 0.000 2.110 55 E HA -0.189 4.162 4.350 0.001 0.000 0.193 55 E C 2.233 178.912 176.600 0.131 0.000 0.988 55 E CA 0.969 57.444 56.400 0.124 0.000 0.804 55 E CB 0.160 29.913 29.700 0.088 0.000 0.745 55 E HN 0.464 nan 8.360 nan 0.000 0.458 56 Q N -0.073 119.821 119.800 0.158 0.000 2.079 56 Q HA -0.170 4.171 4.340 0.001 0.000 0.200 56 Q C 2.038 178.133 176.000 0.158 0.000 0.974 56 Q CA 1.241 57.126 55.803 0.137 0.000 0.840 56 Q CB 0.022 28.832 28.738 0.120 0.000 0.898 56 Q HN 0.004 nan 8.270 nan 0.000 0.430 57 K N 0.396 120.951 120.400 0.258 0.000 2.032 57 K HA -0.190 4.130 4.320 0.001 0.000 0.209 57 K C 1.780 178.488 176.600 0.180 0.000 1.048 57 K CA 1.173 57.618 56.287 0.265 0.000 0.927 57 K CB -0.080 32.752 32.500 0.553 0.000 0.712 57 K HN 0.032 nan 8.250 nan 0.000 0.441 58 I N 1.270 121.940 120.570 0.165 0.000 2.151 58 I HA -0.268 3.903 4.170 0.001 0.000 0.243 58 I C 2.246 178.416 176.117 0.089 0.000 1.080 58 I CA 1.663 63.024 61.300 0.103 0.000 1.339 58 I CB -1.012 37.030 38.000 0.070 0.000 1.039 58 I HN 0.279 nan 8.210 nan 0.000 0.409 59 A N 0.093 122.965 122.820 0.087 0.000 1.883 59 A HA -0.166 4.155 4.320 0.001 0.000 0.217 59 A C 2.494 180.121 177.584 0.073 0.000 1.186 59 A CA 2.150 54.230 52.037 0.071 0.000 0.624 59 A CB -1.143 17.896 19.000 0.064 0.000 0.822 59 A HN 0.427 nan 8.150 nan 0.000 0.444 60 A N -0.687 122.181 122.820 0.079 0.000 2.015 60 A HA 0.060 4.380 4.320 0.001 0.000 0.219 60 A C 2.133 179.772 177.584 0.091 0.000 1.163 60 A CA 1.314 53.395 52.037 0.073 0.000 0.646 60 A CB -0.487 18.551 19.000 0.064 0.000 0.806 60 A HN 0.474 nan 8.150 nan 0.000 0.448 61 L N -1.288 119.997 121.223 0.103 0.000 2.109 61 L HA -0.204 4.136 4.340 0.001 0.000 0.207 61 L C 2.810 179.796 176.870 0.194 0.000 1.086 61 L CA 1.623 56.544 54.840 0.135 0.000 0.760 61 L CB -0.429 41.677 42.059 0.077 0.000 0.910 61 L HN 0.529 nan 8.230 nan 0.000 0.437 62 Q N -0.279 119.599 119.800 0.129 0.000 2.061 62 Q HA -0.224 4.117 4.340 0.001 0.000 0.204 62 Q C 2.060 178.105 176.000 0.076 0.000 0.984 62 Q CA 2.624 58.490 55.803 0.104 0.000 0.846 62 Q CB -0.083 28.697 28.738 0.070 0.000 0.902 62 Q HN 0.365 nan 8.270 nan 0.000 0.421 63 T N -0.172 114.421 114.554 0.065 0.000 2.665 63 T HA -0.161 4.189 4.350 0.001 0.000 0.268 63 T C 1.778 176.496 174.700 0.029 0.000 1.035 63 T CA 1.547 63.670 62.100 0.038 0.000 1.151 63 T CB -0.367 68.523 68.868 0.036 0.000 0.862 63 T HN 0.126 nan 8.240 nan 0.000 0.438 64 V N 1.540 121.497 119.914 0.072 0.000 2.407 64 V HA -0.170 3.951 4.120 0.001 0.000 0.248 64 V C 2.837 178.887 176.094 -0.074 0.000 1.055 64 V CA 1.624 63.958 62.300 0.057 0.000 1.049 64 V CB -1.217 30.719 31.823 0.189 0.000 0.662 64 V HN 0.542 nan 8.190 nan 0.000 0.455 65 A N 0.106 122.891 122.820 -0.059 0.000 1.865 65 A HA -0.268 4.053 4.320 0.001 0.000 0.217 65 A C 2.015 179.488 177.584 -0.186 0.000 1.191 65 A CA 2.089 53.970 52.037 -0.260 0.000 0.623 65 A CB -0.729 18.226 19.000 -0.074 0.000 0.826 65 A HN 0.533 nan 8.150 nan 0.000 0.444 66 D N -0.240 120.106 120.400 -0.089 0.000 2.133 66 D HA -0.188 4.453 4.640 0.001 0.000 0.195 66 D C 2.201 178.434 176.300 -0.112 0.000 0.997 66 D CA 1.722 55.669 54.000 -0.088 0.000 0.840 66 D CB -0.516 40.259 40.800 -0.042 0.000 0.947 66 D HN 0.680 nan 8.370 nan 0.000 0.452 67 Q N -0.001 119.743 119.800 -0.095 0.000 2.084 67 Q HA -0.061 4.279 4.340 0.001 0.000 0.202 67 Q C 2.581 178.508 176.000 -0.121 0.000 0.978 67 Q CA 0.659 56.408 55.803 -0.091 0.000 0.844 67 Q CB -0.088 28.613 28.738 -0.062 0.000 0.898 67 Q HN 0.325 nan 8.270 nan 0.000 0.426 68 L N 0.297 121.421 121.223 -0.165 0.000 2.017 68 L HA -0.194 4.147 4.340 0.001 0.000 0.208 68 L C 2.363 179.122 176.870 -0.185 0.000 1.073 68 L CA 1.051 55.783 54.840 -0.181 0.000 0.745 68 L CB -0.389 41.502 42.059 -0.280 0.000 0.894 68 L HN 0.258 nan 8.230 nan 0.000 0.432 69 I N -0.129 120.298 120.570 -0.239 0.000 2.226 69 I HA -0.278 3.892 4.170 0.001 0.000 0.245 69 I C 2.778 178.618 176.117 -0.461 0.000 1.100 69 I CA 1.140 62.234 61.300 -0.343 0.000 1.374 69 I CB -0.413 37.385 38.000 -0.336 0.000 1.057 69 I HN 0.203 nan 8.210 nan 0.000 0.413 70 A N 0.449 123.103 122.820 -0.277 0.000 1.933 70 A HA -0.269 4.051 4.320 0.001 0.000 0.218 70 A C 2.355 179.917 177.584 -0.036 0.000 1.175 70 A CA 1.840 53.781 52.037 -0.159 0.000 0.628 70 A CB -0.713 18.239 19.000 -0.081 0.000 0.814 70 A HN 0.600 nan 8.150 nan 0.000 0.444 71 Q N -0.293 119.480 119.800 -0.044 0.000 2.079 71 Q HA -0.230 4.111 4.340 0.001 0.000 0.200 71 Q C 1.495 177.554 176.000 0.098 0.000 0.974 71 Q CA 1.842 57.663 55.803 0.031 0.000 0.840 71 Q CB -0.391 28.340 28.738 -0.012 0.000 0.898 71 Q HN 0.554 nan 8.270 nan 0.000 0.430 72 N N 0.418 119.134 118.700 0.027 0.000 2.142 72 N HA -0.135 4.606 4.740 0.001 0.000 0.186 72 N C 1.619 177.240 175.510 0.185 0.000 1.023 72 N CA 1.540 54.633 53.050 0.073 0.000 0.852 72 N CB -0.594 37.910 38.487 0.028 0.000 0.998 72 N HN 0.521 nan 8.380 nan 0.000 0.424 73 H N -1.342 117.761 119.070 0.054 0.000 2.353 73 H HA -0.161 4.396 4.556 0.001 0.000 0.300 73 H C 1.702 177.076 175.328 0.076 0.000 1.090 73 H CA 1.191 57.269 56.048 0.051 0.000 1.327 73 H CB -0.081 29.712 29.762 0.050 0.000 1.383 73 H HN 0.225 nan 8.280 nan 0.000 0.508 74 Y N 1.534 121.914 120.300 0.133 0.000 2.097 74 Y HA -0.299 4.252 4.550 0.001 0.000 0.282 74 Y C 2.600 178.527 175.900 0.044 0.000 1.152 74 Y CA 1.328 59.468 58.100 0.067 0.000 1.136 74 Y CB -0.630 37.852 38.460 0.037 0.000 0.975 74 Y HN 0.154 nan 8.280 nan 0.000 0.498 75 A N -0.728 122.097 122.820 0.009 0.000 1.902 75 A HA -0.185 4.135 4.320 0.001 0.000 0.217 75 A C 2.435 179.959 177.584 -0.100 0.000 1.181 75 A CA 2.084 54.072 52.037 -0.082 0.000 0.623 75 A CB -1.224 17.802 19.000 0.045 0.000 0.818 75 A HN 0.512 nan 8.150 nan 0.000 0.443 76 S N 0.051 115.734 115.700 -0.028 0.000 2.382 76 S HA -0.155 4.316 4.470 0.001 0.000 0.228 76 S C 1.986 176.539 174.600 -0.078 0.000 1.027 76 S CA 1.119 59.297 58.200 -0.035 0.000 0.991 76 S CB -0.471 62.727 63.200 -0.002 0.000 0.823 76 S HN 0.677 nan 8.310 nan 0.000 0.469 77 N N 1.182 119.821 118.700 -0.103 0.000 2.188 77 N HA 0.000 4.741 4.740 0.001 0.000 0.184 77 N C 1.697 177.110 175.510 -0.162 0.000 1.018 77 N CA 0.864 53.843 53.050 -0.118 0.000 0.858 77 N CB -0.174 38.248 38.487 -0.107 0.000 0.989 77 N HN 0.344 nan 8.380 nan 0.000 0.426 78 L N 0.574 121.635 121.223 -0.271 0.000 1.994 78 L HA -0.163 4.178 4.340 0.001 0.000 0.208 78 L C 2.455 179.242 176.870 -0.139 0.000 1.071 78 L CA 0.940 55.627 54.840 -0.255 0.000 0.745 78 L CB -0.671 41.191 42.059 -0.329 0.000 0.892 78 L HN -0.023 nan 8.230 nan 0.000 0.431 79 V N 0.138 119.982 119.914 -0.116 0.000 2.252 79 V HA -0.368 3.753 4.120 0.001 0.000 0.249 79 V C 2.235 178.297 176.094 -0.054 0.000 1.056 79 V CA 2.340 64.599 62.300 -0.069 0.000 1.022 79 V CB -0.505 31.287 31.823 -0.052 0.000 0.641 79 V HN 0.472 nan 8.190 nan 0.000 0.445 80 D N -0.527 119.839 120.400 -0.056 0.000 2.104 80 D HA -0.166 4.475 4.640 0.001 0.000 0.194 80 D C 2.265 178.542 176.300 -0.037 0.000 0.994 80 D CA 1.214 55.189 54.000 -0.042 0.000 0.830 80 D CB -0.077 40.697 40.800 -0.044 0.000 0.959 80 D HN 0.443 nan 8.370 nan 0.000 0.452 81 E N 0.128 120.299 120.200 -0.049 0.000 2.110 81 E HA -0.176 4.175 4.350 0.001 0.000 0.193 81 E C 2.008 178.591 176.600 -0.029 0.000 0.988 81 E CA 0.754 57.131 56.400 -0.039 0.000 0.804 81 E CB -0.194 29.479 29.700 -0.046 0.000 0.745 81 E HN 0.125 nan 8.360 nan 0.000 0.458 82 K N 1.575 121.954 120.400 -0.036 0.000 2.026 82 K HA -0.114 4.207 4.320 0.001 0.000 0.208 82 K C 2.056 178.650 176.600 -0.010 0.000 1.048 82 K CA 1.055 57.328 56.287 -0.024 0.000 0.929 82 K CB -0.341 32.141 32.500 -0.030 0.000 0.713 82 K HN -0.074 nan 8.250 nan 0.000 0.439 83 R N 1.209 121.701 120.500 -0.012 0.000 2.096 83 R HA -0.140 4.201 4.340 0.001 0.000 0.240 83 R C 1.918 178.225 176.300 0.012 0.000 1.139 83 R CA 1.887 57.986 56.100 -0.002 0.000 0.952 83 R CB -0.214 30.082 30.300 -0.008 0.000 0.854 83 R HN 0.192 nan 8.270 nan 0.000 0.436 84 K N 0.200 120.604 120.400 0.007 0.000 2.063 84 K HA -0.183 4.138 4.320 0.001 0.000 0.208 84 K C 2.388 179.003 176.600 0.025 0.000 1.048 84 K CA 1.772 58.068 56.287 0.015 0.000 0.928 84 K CB -0.107 32.395 32.500 0.004 0.000 0.713 84 K HN 0.349 nan 8.250 nan 0.000 0.442 85 Q N 0.280 120.090 119.800 0.016 0.000 2.020 85 Q HA -0.150 4.190 4.340 0.001 0.000 0.202 85 Q C 2.199 178.223 176.000 0.039 0.000 0.982 85 Q CA 1.498 57.312 55.803 0.019 0.000 0.838 85 Q CB -0.057 28.684 28.738 0.005 0.000 0.899 85 Q HN 0.104 nan 8.270 nan 0.000 0.423 86 V N 1.283 121.221 119.914 0.041 0.000 2.287 86 V HA -0.289 3.832 4.120 0.001 0.000 0.248 86 V C 2.228 178.397 176.094 0.125 0.000 1.053 86 V CA 1.620 63.958 62.300 0.062 0.000 1.027 86 V CB -0.555 31.287 31.823 0.031 0.000 0.646 86 V HN 0.385 nan 8.190 nan 0.000 0.447 87 L N -0.254 121.037 121.223 0.114 0.000 2.083 87 L HA -0.168 4.172 4.340 0.001 0.000 0.209 87 L C 2.632 179.601 176.870 0.164 0.000 1.083 87 L CA 1.673 56.616 54.840 0.172 0.000 0.752 87 L CB -0.530 41.601 42.059 0.120 0.000 0.899 87 L HN 0.385 nan 8.230 nan 0.000 0.433 88 E N 0.631 120.890 120.200 0.100 0.000 2.112 88 E HA -0.186 4.165 4.350 0.001 0.000 0.190 88 E C 2.216 178.867 176.600 0.084 0.000 0.979 88 E CA 1.046 57.487 56.400 0.069 0.000 0.814 88 E CB -0.042 29.681 29.700 0.037 0.000 0.762 88 E HN 0.148 nan 8.360 nan 0.000 0.460 89 R N -0.392 120.165 120.500 0.095 0.000 2.091 89 R HA -0.151 4.190 4.340 0.001 0.000 0.238 89 R C 2.357 178.785 176.300 0.213 0.000 1.136 89 R CA 1.686 57.845 56.100 0.099 0.000 0.959 89 R CB -0.680 29.668 30.300 0.079 0.000 0.856 89 R HN 0.474 nan 8.270 nan 0.000 0.437 90 W N 1.635 122.955 121.300 0.034 0.000 2.358 90 W HA -0.238 4.422 4.660 0.000 0.000 0.303 90 W C 1.970 178.520 176.519 0.051 0.000 1.208 90 W CA 1.221 58.588 57.345 0.038 0.000 1.274 90 W CB -0.229 29.243 29.460 0.020 0.000 1.138 90 W HN 0.109 nan 8.180 nan 0.000 0.515 91 R N -0.112 120.271 120.500 -0.195 0.000 2.105 91 R HA -0.276 4.064 4.340 0.001 0.000 0.239 91 R C 2.599 178.733 176.300 -0.277 0.000 1.135 91 R CA 2.026 57.910 56.100 -0.359 0.000 0.967 91 R CB -1.289 28.935 30.300 -0.127 0.000 0.861 91 R HN 0.279 nan 8.270 nan 0.000 0.442 92 H N 0.473 119.424 119.070 -0.198 0.000 2.363 92 H HA -0.120 4.437 4.556 0.001 0.000 0.301 92 H C 1.971 177.201 175.328 -0.163 0.000 1.074 92 H CA 1.655 57.620 56.048 -0.139 0.000 1.354 92 H CB -0.013 29.712 29.762 -0.061 0.000 1.397 92 H HN 0.288 nan 8.280 nan 0.000 0.516 93 L N 1.636 122.885 121.223 0.042 0.000 2.017 93 L HA -0.102 4.239 4.340 0.001 0.000 0.208 93 L C 2.637 179.343 176.870 -0.274 0.000 1.073 93 L CA 1.839 56.684 54.840 0.007 0.000 0.745 93 L CB -0.787 41.404 42.059 0.220 0.000 0.894 93 L HN 0.078 nan 8.230 nan 0.000 0.432 94 K N -0.374 119.567 120.400 -0.765 0.000 2.074 94 K HA -0.258 4.062 4.320 0.001 0.000 0.209 94 K C 2.051 178.401 176.600 -0.416 0.000 1.048 94 K CA 2.027 57.800 56.287 -0.857 0.000 0.926 94 K CB -0.132 31.513 32.500 -1.424 0.000 0.713 94 K HN 0.524 nan 8.250 nan 0.000 0.444 95 E N -1.007 118.969 120.200 -0.374 0.000 2.058 95 E HA -0.172 4.179 4.350 0.001 0.000 0.194 95 E C 1.916 178.389 176.600 -0.212 0.000 0.997 95 E CA 1.275 57.516 56.400 -0.265 0.000 0.801 95 E CB -0.169 29.361 29.700 -0.282 0.000 0.746 95 E HN 0.523 nan 8.360 nan 0.000 0.450 96 G N 0.546 109.213 108.800 -0.221 0.000 2.403 96 G HA2 -0.185 3.776 3.960 0.001 0.000 0.216 96 G HA3 -0.185 3.776 3.960 0.001 0.000 0.216 96 G C 1.532 176.381 174.900 -0.085 0.000 1.154 96 G CA 0.247 45.258 45.100 -0.148 0.000 0.784 96 G HN 0.089 nan 8.290 nan 0.000 0.538 97 L N 0.445 121.622 121.223 -0.077 0.000 2.093 97 L HA 0.041 4.381 4.340 0.001 0.000 0.208 97 L C 2.742 179.594 176.870 -0.030 0.000 1.085 97 L CA 0.451 55.277 54.840 -0.022 0.000 0.755 97 L CB -0.312 41.765 42.059 0.031 0.000 0.904 97 L HN 0.128 nan 8.230 nan 0.000 0.435 98 I N -0.174 120.358 120.570 -0.062 0.000 2.394 98 I HA -0.247 3.924 4.170 0.001 0.000 0.251 98 I C 2.521 178.610 176.117 -0.046 0.000 1.136 98 I CA 1.364 62.633 61.300 -0.052 0.000 1.425 98 I CB -0.485 37.468 38.000 -0.078 0.000 1.079 98 I HN 0.455 nan 8.210 nan 0.000 0.425 99 E N 1.469 121.634 120.200 -0.058 0.000 2.028 99 E HA -0.192 4.159 4.350 0.001 0.000 0.190 99 E C 2.027 178.608 176.600 -0.033 0.000 0.984 99 E CA 1.006 57.376 56.400 -0.050 0.000 0.800 99 E CB 0.188 29.849 29.700 -0.065 0.000 0.758 99 E HN 0.366 nan 8.360 nan 0.000 0.448 100 K N 0.273 120.655 120.400 -0.029 0.000 2.288 100 K HA -0.053 4.268 4.320 0.001 0.000 0.201 100 K C 2.239 178.834 176.600 -0.008 0.000 1.048 100 K CA 0.272 56.549 56.287 -0.016 0.000 0.956 100 K CB 0.071 32.565 32.500 -0.010 0.000 0.746 100 K HN -0.008 nan 8.250 nan 0.000 0.461 101 R N 0.845 121.340 120.500 -0.008 0.000 2.092 101 R HA -0.151 4.190 4.340 0.001 0.000 0.226 101 R C 2.365 178.662 176.300 -0.005 0.000 1.140 101 R CA 2.107 58.206 56.100 -0.001 0.000 0.910 101 R CB -0.501 29.801 30.300 0.002 0.000 0.822 101 R HN 0.221 nan 8.270 nan 0.000 0.433 102 S N 1.333 117.027 115.700 -0.010 0.000 2.443 102 S HA -0.303 4.168 4.470 0.001 0.000 0.246 102 S C 1.983 176.578 174.600 -0.009 0.000 1.058 102 S CA 1.905 60.099 58.200 -0.011 0.000 1.028 102 S CB -0.742 62.448 63.200 -0.015 0.000 0.821 102 S HN 0.575 nan 8.310 nan 0.000 0.484 103 R N 0.761 121.255 120.500 -0.010 0.000 2.066 103 R HA 0.133 4.474 4.340 0.001 0.000 0.232 103 R C 1.773 178.070 176.300 -0.005 0.000 1.131 103 R CA 1.233 57.328 56.100 -0.008 0.000 0.955 103 R CB -0.939 29.356 30.300 -0.009 0.000 0.851 103 R HN 0.502 nan 8.270 nan 0.000 0.432 104 L N 1.458 122.679 121.223 -0.003 0.000 2.650 104 L HA 0.198 4.538 4.340 0.001 0.000 0.239 104 L C 0.263 177.133 176.870 -0.000 0.000 1.412 104 L CA 0.484 55.323 54.840 -0.001 0.000 1.219 104 L CB 0.356 42.416 42.059 0.002 0.000 1.534 104 L HN 0.563 nan 8.230 nan 0.000 0.430 105 G N 0.113 108.912 108.800 -0.002 0.000 4.234 105 G HA2 0.064 4.025 3.960 0.001 0.000 0.206 105 G HA3 0.064 4.025 3.960 0.001 0.000 0.206 105 G C -0.716 174.183 174.900 -0.002 0.000 1.204 105 G CA 0.049 45.148 45.100 -0.001 0.000 0.998 105 G HN 0.426 nan 8.290 nan 0.000 0.417 106 D N 0.000 120.398 120.400 -0.004 0.000 6.856 106 D HA 0.000 4.641 4.640 0.001 0.000 0.175 106 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 106 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 106 D HN 0.000 nan 8.370 nan 0.000 0.683