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 1eei_1_E DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.702 174.700 0.003 0.000 1.109 1 T CA 0.000 62.102 62.100 0.003 0.000 1.349 1 T CB 0.000 68.872 68.868 0.006 0.000 0.612 2 P HA 0.253 nan 4.420 nan 0.000 0.269 2 P C -0.156 177.147 177.300 0.005 0.000 1.209 2 P CA -0.151 62.953 63.100 0.007 0.000 0.776 2 P CB 1.084 32.794 31.700 0.017 0.000 0.876 3 Q N 0.712 120.513 119.800 0.001 0.000 2.217 3 Q HA 0.106 4.446 4.340 -0.000 0.000 0.217 3 Q C -0.118 175.880 176.000 -0.003 0.000 0.844 3 Q CA -0.076 55.727 55.803 -0.000 0.000 0.957 3 Q CB 0.295 29.032 28.738 -0.001 0.000 1.127 3 Q HN 0.666 nan 8.270 nan 0.000 0.503 4 N N -1.625 117.073 118.700 -0.004 0.000 2.823 4 N HA 0.141 4.880 4.740 -0.000 0.000 0.251 4 N C -0.103 175.399 175.510 -0.013 0.000 1.392 4 N CA -0.690 52.355 53.050 -0.009 0.000 0.864 4 N CB 0.333 38.814 38.487 -0.010 0.000 1.481 4 N HN -0.065 nan 8.380 nan 0.000 0.508 5 I N -0.331 120.226 120.570 -0.022 0.000 2.361 5 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 5 I C 1.061 177.155 176.117 -0.037 0.000 1.133 5 I CA 1.621 62.900 61.300 -0.035 0.000 1.413 5 I CB -0.084 37.888 38.000 -0.047 0.000 1.073 5 I HN 0.728 nan 8.210 nan 0.000 0.424 6 T N 0.626 115.161 114.554 -0.031 0.000 2.737 6 T HA -0.167 4.183 4.350 -0.000 0.000 0.265 6 T C 1.434 176.123 174.700 -0.017 0.000 1.038 6 T CA 1.757 63.839 62.100 -0.030 0.000 1.144 6 T CB -0.314 68.538 68.868 -0.026 0.000 0.866 6 T HN 0.397 nan 8.240 nan 0.000 0.434 7 D N 0.934 121.328 120.400 -0.010 0.000 2.144 7 D HA -0.016 4.624 4.640 -0.000 0.000 0.199 7 D C 2.018 178.326 176.300 0.012 0.000 0.984 7 D CA 0.437 54.436 54.000 -0.002 0.000 0.834 7 D CB -0.457 40.341 40.800 -0.003 0.000 0.955 7 D HN 0.258 nan 8.370 nan 0.000 0.465 8 L N -0.055 121.178 121.223 0.018 0.000 1.994 8 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 8 L C 2.439 179.370 176.870 0.102 0.000 1.071 8 L CA 1.311 56.185 54.840 0.057 0.000 0.745 8 L CB -0.299 41.779 42.059 0.031 0.000 0.892 8 L HN 0.102 nan 8.230 nan 0.000 0.431 9 c N 0.116 118.727 118.600 0.018 0.000 2.401 9 c HA -0.189 4.380 4.570 -0.000 0.000 0.276 9 c C 3.019 177.152 174.090 0.072 0.000 1.233 9 c CA 0.926 57.248 56.329 -0.012 0.000 1.753 9 c CB -1.109 41.350 42.510 -0.084 0.000 2.029 9 c HN 0.699 nan 8.230 nan 0.000 0.478 10 A N -0.313 122.531 122.820 0.040 0.000 2.178 10 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 10 A C 1.888 179.489 177.584 0.029 0.000 1.157 10 A CA 1.430 53.487 52.037 0.034 0.000 0.689 10 A CB -0.585 18.421 19.000 0.011 0.000 0.787 10 A HN 0.822 nan 8.150 nan 0.000 0.465 11 E N -1.720 118.498 120.200 0.031 0.000 2.482 11 E HA 0.000 4.350 4.350 -0.000 0.000 0.196 11 E C -0.679 175.690 176.600 -0.384 0.000 1.047 11 E CA 0.241 56.539 56.400 -0.170 0.000 0.869 11 E CB 0.023 29.574 29.700 -0.249 0.000 0.836 11 E HN 0.778 nan 8.360 nan 0.000 0.520 12 Y N -0.644 119.630 120.300 -0.045 0.000 2.598 12 Y HA 0.325 4.875 4.550 0.000 0.000 0.340 12 Y C 0.320 176.256 175.900 0.059 0.000 1.038 12 Y CA -0.984 57.098 58.100 -0.030 0.000 1.100 12 Y CB 0.939 39.425 38.460 0.043 0.000 1.281 12 Y HN -0.122 nan 8.280 nan 0.000 0.488 13 H N -0.107 119.116 119.070 0.254 0.000 2.508 13 H HA 0.208 4.764 4.556 -0.000 0.000 0.358 13 H C -0.241 175.223 175.328 0.227 0.000 1.212 13 H CA -0.467 55.686 56.048 0.175 0.000 1.356 13 H CB 0.388 30.231 29.762 0.134 0.000 1.525 13 H HN 0.710 nan 8.280 nan 0.000 0.578 14 N N -0.241 118.627 118.700 0.280 0.000 2.721 14 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 14 N C -0.846 174.769 175.510 0.176 0.000 1.072 14 N CA 0.798 53.973 53.050 0.209 0.000 0.710 14 N CB -0.828 37.805 38.487 0.242 0.000 0.993 14 N HN 0.660 nan 8.380 nan 0.000 0.547 15 T N -2.557 112.046 114.554 0.081 0.000 2.926 15 T HA 0.697 5.047 4.350 -0.000 0.000 0.289 15 T C -0.656 173.999 174.700 -0.076 0.000 1.054 15 T CA -0.844 61.215 62.100 -0.068 0.000 1.015 15 T CB 2.811 71.556 68.868 -0.206 0.000 1.167 15 T HN 0.302 nan 8.240 nan 0.000 0.526 16 Q N 0.254 119.978 119.800 -0.126 0.000 2.527 16 Q HA 0.512 4.852 4.340 -0.000 0.000 0.280 16 Q C -1.814 174.093 176.000 -0.155 0.000 0.977 16 Q CA -1.196 54.526 55.803 -0.135 0.000 0.837 16 Q CB 1.237 29.876 28.738 -0.165 0.000 1.454 16 Q HN 0.549 nan 8.270 nan 0.000 0.387 17 I N 2.325 122.802 120.570 -0.155 0.000 2.365 17 I HA 0.319 4.489 4.170 -0.000 0.000 0.291 17 I C -0.211 175.806 176.117 -0.168 0.000 1.004 17 I CA -0.236 60.989 61.300 -0.125 0.000 1.311 17 I CB 0.767 38.714 38.000 -0.089 0.000 1.401 17 I HN 0.634 nan 8.210 nan 0.000 0.491 18 H N 4.510 123.544 119.070 -0.059 0.000 2.481 18 H HA 0.308 4.864 4.556 0.000 0.000 0.333 18 H C -0.411 174.851 175.328 -0.111 0.000 1.066 18 H CA -0.309 55.716 56.048 -0.039 0.000 1.209 18 H CB 1.649 31.409 29.762 -0.004 0.000 1.445 18 H HN 0.402 nan 8.280 nan 0.000 0.488 19 T N 5.939 120.507 114.554 0.023 0.000 2.738 19 T HA 0.125 4.475 4.350 -0.000 0.000 0.298 19 T C 1.395 176.054 174.700 -0.068 0.000 0.962 19 T CA -0.569 61.511 62.100 -0.034 0.000 0.972 19 T CB 0.605 69.458 68.868 -0.025 0.000 0.928 19 T HN 0.303 nan 8.240 nan 0.000 0.474 20 L N 2.227 123.363 121.223 -0.146 0.000 2.349 20 L HA 0.258 4.598 4.340 -0.000 0.000 0.200 20 L C 1.047 177.866 176.870 -0.085 0.000 1.064 20 L CA 0.584 55.294 54.840 -0.217 0.000 0.821 20 L CB -1.098 40.622 42.059 -0.566 0.000 1.027 20 L HN 0.633 nan 8.230 nan 0.000 0.476 21 N N 2.049 120.723 118.700 -0.043 0.000 2.705 21 N HA -0.212 4.528 4.740 -0.000 0.000 0.255 21 N C -0.364 175.176 175.510 0.049 0.000 1.008 21 N CA 1.068 54.123 53.050 0.008 0.000 0.742 21 N CB -0.891 37.598 38.487 0.004 0.000 0.906 21 N HN 0.490 nan 8.380 nan 0.000 0.541 22 D N -0.617 119.845 120.400 0.104 0.000 2.623 22 D HA 0.253 4.892 4.640 -0.000 0.000 0.241 22 D C -0.721 175.764 176.300 0.309 0.000 1.241 22 D CA -0.702 53.414 54.000 0.192 0.000 0.788 22 D CB 1.076 42.014 40.800 0.230 0.000 1.413 22 D HN 0.211 nan 8.370 nan 0.000 0.429 23 K N 1.165 121.714 120.400 0.249 0.000 2.168 23 K HA 0.448 4.768 4.320 -0.000 0.000 0.258 23 K C 0.078 176.810 176.600 0.220 0.000 1.010 23 K CA -0.543 55.864 56.287 0.200 0.000 0.929 23 K CB 0.758 33.316 32.500 0.097 0.000 0.998 23 K HN 0.380 nan 8.250 nan 0.000 0.479 24 I N 2.727 123.329 120.570 0.055 0.000 2.556 24 I HA -0.038 4.132 4.170 -0.000 0.000 0.284 24 I C 0.826 176.967 176.117 0.040 0.000 1.114 24 I CA -0.224 60.921 61.300 -0.258 0.000 1.418 24 I CB 0.332 38.273 38.000 -0.099 0.000 1.394 24 I HN 0.706 nan 8.210 nan 0.000 0.552 25 F N 5.502 125.344 119.950 -0.180 0.000 2.187 25 F HA -0.026 4.501 4.527 0.000 0.000 0.295 25 F C 1.261 177.112 175.800 0.085 0.000 1.091 25 F CA 0.602 58.619 58.000 0.029 0.000 1.308 25 F CB 0.293 39.304 39.000 0.019 0.000 1.030 25 F HN 0.518 nan 8.300 nan 0.000 0.487 26 S N -1.471 114.138 115.700 -0.152 0.000 2.556 26 S HA 0.434 4.904 4.470 -0.000 0.000 0.271 26 S C -1.617 172.751 174.600 -0.386 0.000 1.135 26 S CA -0.607 57.369 58.200 -0.373 0.000 0.858 26 S CB 1.671 64.746 63.200 -0.209 0.000 1.114 26 S HN 0.215 nan 8.310 nan 0.000 0.468 27 Y N 1.079 120.943 120.300 -0.727 0.000 2.391 27 Y HA 0.666 5.216 4.550 -0.000 0.000 0.341 27 Y C -0.997 174.704 175.900 -0.332 0.000 0.965 27 Y CA -0.150 57.629 58.100 -0.534 0.000 1.067 27 Y CB 2.276 40.297 38.460 -0.730 0.000 1.199 27 Y HN 0.884 nan 8.280 nan 0.000 0.450 28 T N 6.316 120.379 114.554 -0.818 0.000 2.879 28 T HA 0.315 4.665 4.350 -0.000 0.000 0.290 28 T C -1.515 172.760 174.700 -0.707 0.000 0.993 28 T CA -0.799 60.957 62.100 -0.573 0.000 0.975 28 T CB 1.349 70.034 68.868 -0.306 0.000 0.981 28 T HN 0.695 nan 8.240 nan 0.000 0.439 29 E N 1.881 121.798 120.200 -0.472 0.000 2.248 29 E HA 0.638 4.988 4.350 -0.000 0.000 0.267 29 E C -1.285 175.235 176.600 -0.134 0.000 0.877 29 E CA -0.671 55.555 56.400 -0.291 0.000 0.759 29 E CB 1.646 31.265 29.700 -0.135 0.000 1.182 29 E HN 0.491 nan 8.360 nan 0.000 0.418 30 S N 3.544 119.189 115.700 -0.092 0.000 2.521 30 S HA 0.363 4.833 4.470 -0.000 0.000 0.295 30 S C -0.000 174.583 174.600 -0.029 0.000 1.098 30 S CA -0.750 57.417 58.200 -0.055 0.000 0.999 30 S CB 1.000 64.166 63.200 -0.055 0.000 1.034 30 S HN 0.579 nan 8.310 nan 0.000 0.483 31 L N 3.028 124.240 121.223 -0.019 0.000 2.693 31 L HA 0.709 5.049 4.340 -0.000 0.000 0.235 31 L C 0.896 177.761 176.870 -0.009 0.000 1.127 31 L CA -0.082 54.753 54.840 -0.009 0.000 0.914 31 L CB -0.721 41.336 42.059 -0.003 0.000 1.193 31 L HN 0.593 nan 8.230 nan 0.000 0.502 32 A N 1.295 124.107 122.820 -0.013 0.000 2.565 32 A HA 0.462 4.782 4.320 -0.000 0.000 0.237 32 A C 1.083 178.662 177.584 -0.007 0.000 1.053 32 A CA 0.325 52.356 52.037 -0.011 0.000 0.755 32 A CB -0.608 18.383 19.000 -0.014 0.000 0.980 32 A HN 0.477 nan 8.150 nan 0.000 0.506 33 G N 1.321 110.118 108.800 -0.005 0.000 2.265 33 G HA2 0.345 4.305 3.960 -0.000 0.000 0.240 33 G HA3 0.345 4.305 3.960 -0.000 0.000 0.240 33 G C 0.622 175.521 174.900 -0.002 0.000 1.270 33 G CA 0.299 45.397 45.100 -0.003 0.000 0.901 33 G HN 0.979 nan 8.290 nan 0.000 0.507 34 K N 0.370 120.771 120.400 0.000 0.000 3.529 34 K HA -0.158 4.162 4.320 -0.000 0.000 0.313 34 K C 0.992 177.594 176.600 0.002 0.000 1.316 34 K CA 1.394 57.682 56.287 0.002 0.000 0.988 34 K CB -0.835 31.665 32.500 0.001 0.000 1.252 34 K HN 0.599 nan 8.250 nan 0.000 0.438 35 R N 0.932 121.431 120.500 -0.002 0.000 2.690 35 R HA 0.128 4.468 4.340 -0.000 0.000 0.419 35 R C -0.681 175.613 176.300 -0.010 0.000 1.090 35 R CA -0.210 55.887 56.100 -0.006 0.000 1.064 35 R CB 0.449 30.741 30.300 -0.012 0.000 1.391 35 R HN 0.158 nan 8.270 nan 0.000 0.586 36 E N 2.404 122.602 120.200 -0.003 0.000 1.858 36 E HA 0.169 4.519 4.350 -0.000 0.000 0.267 36 E C 0.662 177.259 176.600 -0.004 0.000 1.215 36 E CA 0.196 56.593 56.400 -0.005 0.000 0.952 36 E CB 0.248 29.948 29.700 0.001 0.000 1.058 36 E HN 0.261 nan 8.360 nan 0.000 0.407 37 M N -0.490 119.100 119.600 -0.017 0.000 2.924 37 M HA 0.863 5.343 4.480 -0.000 0.000 0.271 37 M C -1.530 174.737 176.300 -0.056 0.000 1.280 37 M CA -1.307 53.983 55.300 -0.016 0.000 0.813 37 M CB 1.729 34.325 32.600 -0.006 0.000 1.658 37 M HN 0.172 nan 8.290 nan 0.000 0.467 38 A N 1.184 123.970 122.820 -0.057 0.000 2.401 38 A HA 0.941 5.261 4.320 -0.000 0.000 0.310 38 A C -1.319 176.193 177.584 -0.120 0.000 1.075 38 A CA -0.796 51.147 52.037 -0.156 0.000 0.746 38 A CB 1.524 20.476 19.000 -0.079 0.000 1.277 38 A HN 0.818 nan 8.150 nan 0.000 0.425 39 I N 2.412 122.848 120.570 -0.223 0.000 2.569 39 I HA 0.474 4.644 4.170 -0.000 0.000 0.290 39 I C -0.684 175.351 176.117 -0.137 0.000 1.088 39 I CA -0.490 60.743 61.300 -0.112 0.000 1.047 39 I CB 1.971 39.907 38.000 -0.107 0.000 1.237 39 I HN 0.756 nan 8.210 nan 0.000 0.421 40 I N 2.219 122.792 120.570 0.005 0.000 2.846 40 I HA 0.864 5.034 4.170 -0.000 0.000 0.307 40 I C -0.340 175.804 176.117 0.045 0.000 1.053 40 I CA -0.409 60.888 61.300 -0.005 0.000 1.050 40 I CB 2.452 40.473 38.000 0.035 0.000 1.239 40 I HN 0.601 nan 8.210 nan 0.000 0.439 41 T N 0.059 114.593 114.554 -0.034 0.000 2.901 41 T HA 0.710 5.060 4.350 -0.000 0.000 0.293 41 T C -1.001 173.668 174.700 -0.051 0.000 1.084 41 T CA -0.549 61.593 62.100 0.069 0.000 1.008 41 T CB 1.765 70.704 68.868 0.119 0.000 1.170 41 T HN 0.472 nan 8.240 nan 0.000 0.509 42 F N 0.699 120.770 119.950 0.203 0.000 2.579 42 F HA 0.501 5.029 4.527 0.000 0.000 0.324 42 F C 1.761 177.597 175.800 0.059 0.000 1.058 42 F CA -1.330 56.793 58.000 0.205 0.000 0.944 42 F CB 2.218 41.327 39.000 0.180 0.000 1.245 42 F HN 0.827 nan 8.300 nan 0.000 0.477 43 K N -0.021 120.463 120.400 0.139 0.000 2.281 43 K HA -0.202 4.118 4.320 -0.000 0.000 0.203 43 K C 0.749 177.273 176.600 -0.126 0.000 1.046 43 K CA 1.855 58.000 56.287 -0.237 0.000 0.938 43 K CB -0.470 31.912 32.500 -0.198 0.000 0.737 43 K HN 0.638 nan 8.250 nan 0.000 0.458 44 N N 0.649 119.363 118.700 0.024 0.000 2.515 44 N HA -0.002 4.738 4.740 -0.000 0.000 0.191 44 N C 1.081 176.583 175.510 -0.013 0.000 1.182 44 N CA 0.892 53.945 53.050 0.005 0.000 0.879 44 N CB 0.230 38.738 38.487 0.036 0.000 0.984 44 N HN 0.505 nan 8.380 nan 0.000 0.453 45 G N -1.188 107.599 108.800 -0.021 0.000 2.205 45 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.261 45 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.261 45 G C 0.270 175.136 174.900 -0.056 0.000 0.980 45 G CA 0.222 45.296 45.100 -0.043 0.000 0.632 45 G HN 0.862 nan 8.290 nan 0.000 0.533 46 A N 0.544 123.353 122.820 -0.018 0.000 2.524 46 A HA 0.586 4.906 4.320 -0.000 0.000 0.250 46 A C 0.650 178.083 177.584 -0.252 0.000 1.078 46 A CA 1.499 53.428 52.037 -0.180 0.000 0.761 46 A CB 0.232 19.204 19.000 -0.046 0.000 1.012 46 A HN 0.808 nan 8.150 nan 0.000 0.500 47 T N 2.648 116.819 114.554 -0.637 0.000 2.829 47 T HA 0.702 5.052 4.350 -0.000 0.000 0.280 47 T C -0.840 173.345 174.700 -0.857 0.000 0.999 47 T CA 0.073 61.881 62.100 -0.488 0.000 0.983 47 T CB 0.559 69.265 68.868 -0.270 0.000 0.968 47 T HN 0.402 nan 8.240 nan 0.000 0.446 48 F N 1.054 121.041 119.950 0.062 0.000 2.643 48 F HA 0.609 5.136 4.527 -0.000 0.000 0.314 48 F C -0.078 175.767 175.800 0.075 0.000 1.096 48 F CA -1.108 56.947 58.000 0.092 0.000 0.953 48 F CB 2.078 41.162 39.000 0.140 0.000 1.345 48 F HN 0.524 nan 8.300 nan 0.000 0.468 49 Q N -0.246 119.734 119.800 0.299 0.000 2.456 49 Q HA 0.826 5.166 4.340 -0.000 0.000 0.283 49 Q C -2.220 173.892 176.000 0.187 0.000 1.084 49 Q CA -1.147 54.761 55.803 0.176 0.000 0.801 49 Q CB 2.650 31.462 28.738 0.125 0.000 1.434 49 Q HN 0.420 nan 8.270 nan 0.000 0.419 50 V N 2.028 122.019 119.914 0.127 0.000 2.328 50 V HA 0.212 4.332 4.120 -0.000 0.000 0.278 50 V C -0.206 175.949 176.094 0.102 0.000 1.021 50 V CA -0.534 61.841 62.300 0.125 0.000 0.838 50 V CB 1.044 32.922 31.823 0.092 0.000 0.999 50 V HN 0.753 nan 8.190 nan 0.000 0.447 51 E N 2.642 122.925 120.200 0.138 0.000 2.436 51 E HA 0.105 4.455 4.350 -0.000 0.000 0.262 51 E C -0.305 176.355 176.600 0.100 0.000 1.063 51 E CA -0.244 56.236 56.400 0.134 0.000 0.944 51 E CB 0.963 30.789 29.700 0.210 0.000 0.950 51 E HN 0.444 nan 8.360 nan 0.000 0.444 52 V N 4.616 124.586 119.914 0.092 0.000 2.585 52 V HA 0.019 4.139 4.120 -0.000 0.000 0.296 52 V C -2.013 174.155 176.094 0.123 0.000 1.035 52 V CA -1.203 61.137 62.300 0.066 0.000 1.084 52 V CB 0.341 32.193 31.823 0.048 0.000 0.953 52 V HN 0.596 nan 8.190 nan 0.000 0.483 53 P HA 0.225 nan 4.420 nan 0.000 0.261 53 P C 0.212 177.645 177.300 0.223 0.000 1.183 53 P CA 0.682 63.824 63.100 0.069 0.000 0.761 53 P CB 0.473 32.162 31.700 -0.019 0.000 0.785 54 G N 0.786 109.867 108.800 0.469 0.000 2.949 54 G HA2 0.281 4.241 3.960 -0.000 0.000 0.285 54 G HA3 0.281 4.241 3.960 -0.000 0.000 0.285 54 G C 0.817 175.736 174.900 0.032 0.000 1.395 54 G CA -0.323 44.851 45.100 0.123 0.000 0.901 54 G HN 0.262 nan 8.290 nan 0.000 0.519 55 S N -0.417 115.258 115.700 -0.042 0.000 2.419 55 S HA -0.164 4.306 4.470 -0.000 0.000 0.235 55 S C 2.275 176.803 174.600 -0.119 0.000 1.019 55 S CA 2.221 60.388 58.200 -0.055 0.000 0.982 55 S CB -0.222 62.947 63.200 -0.052 0.000 0.789 55 S HN 0.623 nan 8.310 nan 0.000 0.490 56 Q N 0.302 119.945 119.800 -0.262 0.000 2.436 56 Q HA -0.035 4.305 4.340 -0.000 0.000 0.209 56 Q C -0.361 175.420 176.000 -0.366 0.000 0.965 56 Q CA 0.882 56.472 55.803 -0.355 0.000 0.910 56 Q CB -0.622 27.819 28.738 -0.496 0.000 0.980 56 Q HN 0.700 nan 8.270 nan 0.000 0.491 57 H N 0.992 120.010 119.070 -0.086 0.000 2.479 57 H HA 0.522 5.078 4.556 -0.000 0.000 0.335 57 H C 0.190 175.503 175.328 -0.025 0.000 1.142 57 H CA -0.908 55.103 56.048 -0.062 0.000 1.234 57 H CB 1.424 31.157 29.762 -0.049 0.000 1.503 57 H HN 0.214 nan 8.280 nan 0.000 0.510 58 I N -1.238 119.414 120.570 0.136 0.000 2.664 58 I HA 0.243 4.412 4.170 -0.000 0.000 0.308 58 I C 0.326 176.487 176.117 0.073 0.000 0.984 58 I CA -0.819 60.530 61.300 0.082 0.000 1.213 58 I CB 1.328 39.370 38.000 0.070 0.000 1.379 58 I HN 0.489 nan 8.210 nan 0.000 0.501 59 D N 2.191 122.621 120.400 0.050 0.000 2.149 59 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 59 D C 2.284 178.602 176.300 0.030 0.000 1.001 59 D CA 2.223 56.244 54.000 0.035 0.000 0.849 59 D CB -0.210 40.606 40.800 0.027 0.000 0.939 59 D HN 0.818 nan 8.370 nan 0.000 0.449 60 S N 0.170 115.893 115.700 0.038 0.000 2.465 60 S HA -0.206 4.264 4.470 -0.000 0.000 0.241 60 S C 1.720 176.341 174.600 0.034 0.000 1.000 60 S CA 0.884 59.106 58.200 0.037 0.000 0.964 60 S CB -0.357 62.871 63.200 0.047 0.000 0.763 60 S HN 0.387 nan 8.310 nan 0.000 0.512 61 Q N 0.755 120.576 119.800 0.034 0.000 2.354 61 Q HA 0.141 4.481 4.340 -0.000 0.000 0.203 61 Q C 2.008 177.978 176.000 -0.050 0.000 0.933 61 Q CA 0.443 56.251 55.803 0.009 0.000 0.901 61 Q CB -0.100 28.657 28.738 0.031 0.000 1.007 61 Q HN 0.596 nan 8.270 nan 0.000 0.495 62 K N 1.376 121.749 120.400 -0.046 0.000 2.044 62 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 62 K C 1.957 178.534 176.600 -0.038 0.000 1.049 62 K CA 1.322 57.574 56.287 -0.058 0.000 0.927 62 K CB -0.102 32.382 32.500 -0.027 0.000 0.713 62 K HN 0.072 nan 8.250 nan 0.000 0.443 63 K N 0.289 120.680 120.400 -0.016 0.000 2.057 63 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 63 K C 2.159 178.757 176.600 -0.005 0.000 1.049 63 K CA 1.240 57.524 56.287 -0.006 0.000 0.931 63 K CB -0.098 32.404 32.500 0.003 0.000 0.714 63 K HN 0.169 nan 8.250 nan 0.000 0.440 64 A N 0.837 123.655 122.820 -0.003 0.000 2.014 64 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 64 A C 1.973 179.557 177.584 -0.001 0.000 1.163 64 A CA 0.960 53.000 52.037 0.005 0.000 0.652 64 A CB -0.374 18.637 19.000 0.017 0.000 0.808 64 A HN 0.180 nan 8.150 nan 0.000 0.449 65 I N -0.350 120.203 120.570 -0.028 0.000 2.252 65 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 65 I C 2.368 178.479 176.117 -0.009 0.000 1.102 65 I CA 1.071 62.348 61.300 -0.039 0.000 1.385 65 I CB -0.202 37.724 38.000 -0.123 0.000 1.064 65 I HN 0.262 nan 8.210 nan 0.000 0.414 66 E N 0.563 120.758 120.200 -0.010 0.000 2.077 66 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 66 E C 2.136 178.746 176.600 0.017 0.000 0.989 66 E CA 1.018 57.421 56.400 0.006 0.000 0.800 66 E CB -0.450 29.251 29.700 0.002 0.000 0.746 66 E HN 0.436 nan 8.360 nan 0.000 0.452 67 R N 0.349 120.856 120.500 0.012 0.000 2.081 67 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 67 R C 2.318 178.631 176.300 0.022 0.000 1.131 67 R CA 1.629 57.737 56.100 0.014 0.000 0.960 67 R CB -0.218 30.088 30.300 0.010 0.000 0.856 67 R HN 0.070 nan 8.270 nan 0.000 0.436 68 M N 1.320 120.936 119.600 0.027 0.000 2.108 68 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 68 M C 1.670 178.007 176.300 0.061 0.000 1.066 68 M CA 1.885 57.209 55.300 0.040 0.000 1.107 68 M CB -0.044 32.583 32.600 0.046 0.000 1.356 68 M HN 0.034 nan 8.290 nan 0.000 0.406 69 K N -0.251 120.191 120.400 0.070 0.000 2.097 69 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 69 K C 1.645 178.297 176.600 0.086 0.000 1.049 69 K CA 1.460 57.815 56.287 0.114 0.000 0.933 69 K CB -0.324 32.242 32.500 0.109 0.000 0.717 69 K HN 0.381 nan 8.250 nan 0.000 0.442 70 D N 0.161 120.586 120.400 0.042 0.000 2.097 70 D HA -0.126 4.514 4.640 -0.000 0.000 0.195 70 D C 1.878 178.172 176.300 -0.010 0.000 0.989 70 D CA 1.385 55.390 54.000 0.009 0.000 0.827 70 D CB -0.459 40.344 40.800 0.006 0.000 0.966 70 D HN 0.099 nan 8.370 nan 0.000 0.456 71 T N 1.233 115.792 114.554 0.008 0.000 2.684 71 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 71 T C 2.171 176.873 174.700 0.004 0.000 1.036 71 T CA 0.613 62.717 62.100 0.005 0.000 1.148 71 T CB -0.305 68.573 68.868 0.017 0.000 0.863 71 T HN 0.129 nan 8.240 nan 0.000 0.436 72 L N 0.406 121.650 121.223 0.034 0.000 2.083 72 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 72 L C 2.844 179.659 176.870 -0.092 0.000 1.083 72 L CA 1.340 56.214 54.840 0.056 0.000 0.752 72 L CB -0.529 41.644 42.059 0.189 0.000 0.899 72 L HN 0.192 nan 8.230 nan 0.000 0.433 73 R N 0.392 120.735 120.500 -0.261 0.000 2.062 73 R HA -0.175 4.165 4.340 -0.000 0.000 0.229 73 R C 2.328 178.488 176.300 -0.233 0.000 1.128 73 R CA 1.426 57.196 56.100 -0.550 0.000 0.960 73 R CB -0.197 29.792 30.300 -0.518 0.000 0.855 73 R HN 0.159 nan 8.270 nan 0.000 0.432 74 I N 1.130 121.622 120.570 -0.128 0.000 2.315 74 I HA -0.129 4.041 4.170 -0.000 0.000 0.248 74 I C 2.045 178.124 176.117 -0.062 0.000 1.117 74 I CA 1.454 62.706 61.300 -0.081 0.000 1.404 74 I CB -0.347 37.620 38.000 -0.054 0.000 1.071 74 I HN 0.281 nan 8.210 nan 0.000 0.419 75 A N -0.409 122.389 122.820 -0.037 0.000 1.902 75 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 75 A C 2.399 179.972 177.584 -0.019 0.000 1.181 75 A CA 1.979 54.009 52.037 -0.012 0.000 0.623 75 A CB -1.350 17.665 19.000 0.025 0.000 0.818 75 A HN 0.608 nan 8.150 nan 0.000 0.443 76 Y N 0.593 120.819 120.300 -0.124 0.000 2.145 76 Y HA -0.161 4.389 4.550 -0.000 0.000 0.286 76 Y C 1.935 177.763 175.900 -0.120 0.000 1.145 76 Y CA 1.836 59.859 58.100 -0.129 0.000 1.148 76 Y CB -0.379 37.975 38.460 -0.176 0.000 0.981 76 Y HN 0.208 nan 8.280 nan 0.000 0.507 77 L N -0.293 120.795 121.223 -0.225 0.000 2.017 77 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 77 L C 2.444 179.166 176.870 -0.247 0.000 1.073 77 L CA 2.092 56.767 54.840 -0.274 0.000 0.745 77 L CB -1.135 40.852 42.059 -0.120 0.000 0.894 77 L HN 0.390 nan 8.230 nan 0.000 0.432 78 T N -3.914 110.543 114.554 -0.162 0.000 3.160 78 T HA -0.031 4.319 4.350 -0.000 0.000 0.257 78 T C 0.688 175.314 174.700 -0.124 0.000 1.147 78 T CA 0.179 62.208 62.100 -0.118 0.000 1.064 78 T CB -0.218 68.606 68.868 -0.073 0.000 0.949 78 T HN 0.410 nan 8.240 nan 0.000 0.526 79 E N 0.206 120.300 120.200 -0.177 0.000 2.476 79 E HA -0.177 4.173 4.350 -0.000 0.000 0.251 79 E C 0.218 176.788 176.600 -0.050 0.000 1.130 79 E CA -0.009 56.308 56.400 -0.137 0.000 0.736 79 E CB -1.967 27.651 29.700 -0.136 0.000 1.298 79 E HN 0.856 nan 8.360 nan 0.000 0.400 80 A N 1.292 124.095 122.820 -0.030 0.000 2.425 80 A HA 0.235 4.555 4.320 -0.000 0.000 0.249 80 A C 0.434 178.044 177.584 0.042 0.000 1.084 80 A CA -0.083 51.956 52.037 0.003 0.000 0.781 80 A CB 0.623 19.624 19.000 0.002 0.000 1.019 80 A HN 0.191 nan 8.150 nan 0.000 0.490 81 K N 2.412 122.841 120.400 0.049 0.000 2.378 81 K HA 0.318 4.638 4.320 -0.000 0.000 0.288 81 K C -0.826 175.827 176.600 0.088 0.000 1.057 81 K CA -0.176 56.158 56.287 0.079 0.000 0.971 81 K CB 0.266 32.799 32.500 0.055 0.000 0.975 81 K HN 0.447 nan 8.250 nan 0.000 0.475 82 V N 5.120 125.123 119.914 0.148 0.000 2.455 82 V HA -0.009 4.111 4.120 -0.000 0.000 0.273 82 V C 1.463 177.587 176.094 0.051 0.000 1.045 82 V CA 0.048 62.424 62.300 0.127 0.000 0.976 82 V CB 1.128 33.104 31.823 0.255 0.000 0.993 82 V HN 0.926 nan 8.190 nan 0.000 0.475 83 E N 4.866 125.075 120.200 0.016 0.000 2.004 83 E HA -0.002 4.348 4.350 -0.000 0.000 0.192 83 E C 0.337 176.909 176.600 -0.046 0.000 0.987 83 E CA 0.905 57.298 56.400 -0.011 0.000 0.822 83 E CB 0.356 30.050 29.700 -0.010 0.000 0.779 83 E HN 0.664 nan 8.360 nan 0.000 0.458 84 K N -0.166 120.201 120.400 -0.054 0.000 2.443 84 K HA 0.537 4.857 4.320 -0.000 0.000 0.251 84 K C -1.106 175.430 176.600 -0.107 0.000 0.972 84 K CA -0.625 55.613 56.287 -0.081 0.000 0.833 84 K CB 2.266 34.729 32.500 -0.061 0.000 1.317 84 K HN 0.049 nan 8.250 nan 0.000 0.441 85 L N 1.333 122.471 121.223 -0.142 0.000 2.409 85 L HA 0.418 4.757 4.340 -0.000 0.000 0.272 85 L C -0.923 175.867 176.870 -0.132 0.000 0.980 85 L CA -1.022 53.706 54.840 -0.188 0.000 0.826 85 L CB 1.929 43.739 42.059 -0.414 0.000 1.268 85 L HN 0.718 nan 8.230 nan 0.000 0.407 86 c N 5.557 124.065 118.600 -0.153 0.000 2.285 86 c HA 0.756 5.326 4.570 -0.000 0.000 0.335 86 c C 0.186 174.134 174.090 -0.237 0.000 1.267 86 c CA -0.372 55.842 56.329 -0.191 0.000 1.762 86 c CB 0.034 42.398 42.510 -0.242 0.000 2.365 86 c HN 0.605 nan 8.230 nan 0.000 0.527 87 V N 4.476 124.288 119.914 -0.170 0.000 3.040 87 V HA 0.692 4.812 4.120 -0.000 0.000 0.312 87 V C -0.856 175.137 176.094 -0.169 0.000 1.115 87 V CA -0.914 61.331 62.300 -0.091 0.000 0.998 87 V CB 1.709 33.685 31.823 0.256 0.000 1.042 87 V HN 0.920 nan 8.190 nan 0.000 0.433 88 W N 3.402 124.700 121.300 -0.003 0.000 2.335 88 W HA 0.339 4.999 4.660 -0.000 0.000 0.306 88 W C 0.432 176.868 176.519 -0.138 0.000 1.216 88 W CA -0.149 57.172 57.345 -0.039 0.000 1.237 88 W CB 1.391 30.845 29.460 -0.011 0.000 1.243 88 W HN 1.005 nan 8.180 nan 0.000 0.493 89 N N 1.231 119.900 118.700 -0.051 0.000 2.313 89 N HA -0.139 4.601 4.740 -0.000 0.000 0.207 89 N C 0.296 175.746 175.510 -0.100 0.000 1.141 89 N CA 0.050 52.865 53.050 -0.391 0.000 0.830 89 N CB -0.466 37.811 38.487 -0.349 0.000 1.008 89 N HN 0.251 nan 8.380 nan 0.000 0.481 90 N N 0.158 118.886 118.700 0.047 0.000 2.279 90 N HA 0.071 4.811 4.740 -0.000 0.000 0.226 90 N C -0.602 174.958 175.510 0.083 0.000 1.126 90 N CA -0.078 53.015 53.050 0.071 0.000 0.846 90 N CB 0.394 38.923 38.487 0.071 0.000 1.050 90 N HN -0.017 nan 8.380 nan 0.000 0.502 91 K N -0.268 120.210 120.400 0.130 0.000 2.477 91 K HA 0.449 4.769 4.320 -0.000 0.000 0.255 91 K C -1.067 175.666 176.600 0.222 0.000 0.952 91 K CA -0.384 55.987 56.287 0.141 0.000 0.826 91 K CB 2.070 34.649 32.500 0.133 0.000 1.331 91 K HN -0.083 nan 8.250 nan 0.000 0.437 92 T N 3.112 117.753 114.554 0.144 0.000 2.847 92 T HA 0.421 4.771 4.350 -0.000 0.000 0.291 92 T C -2.374 172.365 174.700 0.065 0.000 0.998 92 T CA -1.234 60.933 62.100 0.113 0.000 0.967 92 T CB 1.635 70.541 68.868 0.064 0.000 0.954 92 T HN 0.247 nan 8.240 nan 0.000 0.441 93 P HA 0.216 nan 4.420 nan 0.000 0.273 93 P C -0.163 177.262 177.300 0.207 0.000 1.250 93 P CA -0.550 62.568 63.100 0.029 0.000 0.793 93 P CB 0.334 32.023 31.700 -0.019 0.000 1.011 94 H N -0.371 118.751 119.070 0.086 0.000 2.964 94 H HA 0.248 4.804 4.556 -0.000 0.000 0.328 94 H C 0.238 175.772 175.328 0.343 0.000 1.030 94 H CA -0.713 55.487 56.048 0.254 0.000 1.445 94 H CB 0.453 30.441 29.762 0.377 0.000 1.449 94 H HN 0.423 nan 8.280 nan 0.000 0.581 95 A N 5.281 128.366 122.820 0.442 0.000 2.309 95 A HA 0.236 4.556 4.320 -0.000 0.000 0.290 95 A C 0.343 178.186 177.584 0.433 0.000 1.206 95 A CA -0.601 51.692 52.037 0.428 0.000 0.850 95 A CB -0.099 19.159 19.000 0.430 0.000 1.118 95 A HN 0.682 nan 8.150 nan 0.000 0.523 96 I N 2.564 123.323 120.570 0.316 0.000 2.598 96 I HA 0.092 4.262 4.170 -0.000 0.000 0.284 96 I C 1.326 177.505 176.117 0.103 0.000 1.140 96 I CA 0.267 61.656 61.300 0.148 0.000 1.420 96 I CB 1.193 39.258 38.000 0.109 0.000 1.387 96 I HN 0.790 nan 8.210 nan 0.000 0.553 97 A N 5.437 128.125 122.820 -0.220 0.000 2.013 97 A HA 0.711 5.031 4.320 -0.000 0.000 0.204 97 A C 0.813 178.233 177.584 -0.273 0.000 1.262 97 A CA 0.761 52.484 52.037 -0.524 0.000 0.800 97 A CB 0.299 18.514 19.000 -1.308 0.000 0.909 97 A HN 0.765 nan 8.150 nan 0.000 0.472 98 A N -1.183 121.508 122.820 -0.215 0.000 2.599 98 A HA 0.711 5.031 4.320 -0.000 0.000 0.290 98 A C -1.366 176.158 177.584 -0.100 0.000 1.101 98 A CA -0.203 51.755 52.037 -0.133 0.000 0.674 98 A CB 0.648 19.561 19.000 -0.145 0.000 1.277 98 A HN 0.766 nan 8.150 nan 0.000 0.419 99 I N 0.483 121.015 120.570 -0.062 0.000 2.802 99 I HA 0.699 4.869 4.170 -0.000 0.000 0.298 99 I C -0.639 175.459 176.117 -0.031 0.000 1.176 99 I CA -0.269 61.004 61.300 -0.045 0.000 1.025 99 I CB 2.321 40.313 38.000 -0.013 0.000 1.243 99 I HN 1.025 nan 8.210 nan 0.000 0.424 100 S N 6.896 122.581 115.700 -0.026 0.000 2.548 100 S HA 0.789 5.259 4.470 -0.000 0.000 0.286 100 S C -0.993 173.605 174.600 -0.003 0.000 1.098 100 S CA -0.867 57.323 58.200 -0.016 0.000 0.930 100 S CB 2.072 65.258 63.200 -0.024 0.000 1.070 100 S HN 0.623 nan 8.310 nan 0.000 0.480 101 M N 1.945 121.546 119.600 0.003 0.000 2.326 101 M HA 0.766 5.246 4.480 -0.000 0.000 0.292 101 M C -0.778 175.526 176.300 0.006 0.000 1.081 101 M CA -0.487 54.819 55.300 0.011 0.000 0.919 101 M CB 2.372 34.983 32.600 0.017 0.000 1.634 101 M HN 1.050 nan 8.290 nan 0.000 0.451 102 A N 2.484 125.309 122.820 0.008 0.000 2.606 102 A HA 0.902 5.222 4.320 -0.000 0.000 0.293 102 A C -0.784 176.805 177.584 0.009 0.000 1.082 102 A CA -0.749 51.291 52.037 0.005 0.000 0.685 102 A CB 1.299 20.299 19.000 0.001 0.000 1.284 102 A HN 0.887 nan 8.150 nan 0.000 0.408 103 N N 0.000 118.704 118.700 0.007 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.055 53.050 0.009 0.000 0.885 103 N CB 0.000 38.493 38.487 0.010 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667