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 3chb_1_H DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLCA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLCVWNN KTPRAIAAIS 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 0.004 0.000 1.109 1 T CA 0.000 62.103 62.100 0.005 0.000 1.349 1 T CB 0.000 68.873 68.868 0.009 0.000 0.612 2 P HA 0.383 nan 4.420 nan 0.000 0.274 2 P C -0.182 177.121 177.300 0.005 0.000 1.237 2 P CA -0.380 62.724 63.100 0.006 0.000 0.793 2 P CB 1.127 32.835 31.700 0.015 0.000 0.977 3 Q N 0.230 120.030 119.800 0.000 0.000 2.247 3 Q HA 0.108 4.447 4.340 -0.001 0.000 0.211 3 Q C -0.151 175.847 176.000 -0.003 0.000 0.861 3 Q CA 0.008 55.810 55.803 -0.001 0.000 0.949 3 Q CB 0.259 28.996 28.738 -0.003 0.000 1.115 3 Q HN 0.649 nan 8.270 nan 0.000 0.507 4 N N -1.767 116.930 118.700 -0.005 0.000 3.046 4 N HA 0.124 4.864 4.740 -0.001 0.000 0.243 4 N C -0.142 175.360 175.510 -0.012 0.000 1.452 4 N CA -0.684 52.360 53.050 -0.010 0.000 0.882 4 N CB 0.212 38.692 38.487 -0.012 0.000 1.425 4 N HN -0.077 nan 8.380 nan 0.000 0.517 5 I N -0.436 120.121 120.570 -0.021 0.000 2.394 5 I HA -0.193 3.977 4.170 -0.001 0.000 0.251 5 I C 1.011 177.108 176.117 -0.033 0.000 1.136 5 I CA 1.520 62.800 61.300 -0.033 0.000 1.425 5 I CB -0.089 37.883 38.000 -0.047 0.000 1.079 5 I HN 0.723 nan 8.210 nan 0.000 0.425 6 T N 0.559 115.097 114.554 -0.028 0.000 2.737 6 T HA -0.155 4.195 4.350 -0.001 0.000 0.265 6 T C 1.438 176.128 174.700 -0.015 0.000 1.038 6 T CA 1.660 63.744 62.100 -0.026 0.000 1.144 6 T CB -0.287 68.567 68.868 -0.025 0.000 0.866 6 T HN 0.391 nan 8.240 nan 0.000 0.434 7 D N 0.947 121.341 120.400 -0.010 0.000 2.144 7 D HA 0.007 4.647 4.640 -0.001 0.000 0.200 7 D C 2.058 178.363 176.300 0.009 0.000 0.978 7 D CA 0.408 54.405 54.000 -0.005 0.000 0.833 7 D CB -0.455 40.341 40.800 -0.007 0.000 0.961 7 D HN 0.252 nan 8.370 nan 0.000 0.470 8 L N 0.503 121.737 121.223 0.019 0.000 2.017 8 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 8 L C 2.593 179.533 176.870 0.117 0.000 1.073 8 L CA 1.502 56.381 54.840 0.065 0.000 0.745 8 L CB -0.263 41.823 42.059 0.045 0.000 0.894 8 L HN 0.166 nan 8.230 nan 0.000 0.432 9 C N 0.273 119.595 119.300 0.036 0.000 2.401 9 C HA -0.166 4.294 4.460 -0.001 0.000 0.276 9 C C 2.901 177.935 174.990 0.073 0.000 1.233 9 C CA 0.972 59.995 59.018 0.009 0.000 1.753 9 C CB -1.298 26.406 27.740 -0.060 0.000 2.029 9 C HN 0.641 nan 8.230 nan 0.000 0.478 10 A N -0.234 122.606 122.820 0.033 0.000 2.216 10 A HA -0.024 4.295 4.320 -0.001 0.000 0.214 10 A C 1.933 179.498 177.584 -0.032 0.000 1.160 10 A CA 1.164 53.205 52.037 0.008 0.000 0.725 10 A CB -0.649 18.346 19.000 -0.008 0.000 0.784 10 A HN 0.840 nan 8.150 nan 0.000 0.472 11 E N -1.535 118.638 120.200 -0.044 0.000 2.502 11 E HA 0.022 4.372 4.350 -0.001 0.000 0.194 11 E C -0.927 175.329 176.600 -0.574 0.000 1.062 11 E CA 0.166 56.401 56.400 -0.274 0.000 0.867 11 E CB 0.035 29.543 29.700 -0.319 0.000 0.888 11 E HN 0.767 nan 8.360 nan 0.000 0.510 12 Y N -0.569 119.673 120.300 -0.098 0.000 2.446 12 Y HA 0.280 4.832 4.550 0.004 0.000 0.345 12 Y C 0.113 175.975 175.900 -0.065 0.000 0.984 12 Y CA -1.043 57.021 58.100 -0.059 0.000 1.058 12 Y CB 1.089 39.577 38.460 0.047 0.000 1.220 12 Y HN -0.075 nan 8.280 nan 0.000 0.455 13 H N 0.602 119.833 119.070 0.268 0.000 2.607 13 H HA 0.195 4.751 4.556 -0.001 0.000 0.367 13 H C -0.084 175.414 175.328 0.284 0.000 1.181 13 H CA 0.241 56.414 56.048 0.208 0.000 1.402 13 H CB 0.278 30.136 29.762 0.160 0.000 1.474 13 H HN 0.719 nan 8.280 nan 0.000 0.596 14 N N -0.912 118.001 118.700 0.355 0.000 2.776 14 N HA -0.188 4.552 4.740 -0.001 0.000 0.249 14 N C -0.973 174.703 175.510 0.277 0.000 1.111 14 N CA 0.777 54.011 53.050 0.308 0.000 0.711 14 N CB -0.895 37.805 38.487 0.355 0.000 1.065 14 N HN 0.732 nan 8.380 nan 0.000 0.556 15 T N -3.034 111.614 114.554 0.156 0.000 2.930 15 T HA 0.669 5.019 4.350 -0.001 0.000 0.290 15 T C -0.548 174.171 174.700 0.032 0.000 1.052 15 T CA -0.764 61.345 62.100 0.015 0.000 1.017 15 T CB 3.037 71.817 68.868 -0.147 0.000 1.137 15 T HN 0.214 nan 8.240 nan 0.000 0.511 16 Q N 0.619 120.431 119.800 0.019 0.000 2.377 16 Q HA 0.524 4.864 4.340 -0.001 0.000 0.279 16 Q C -1.696 174.322 176.000 0.029 0.000 1.049 16 Q CA -1.016 54.801 55.803 0.024 0.000 0.825 16 Q CB 1.985 30.754 28.738 0.050 0.000 1.401 16 Q HN 0.681 nan 8.270 nan 0.000 0.404 17 I N 3.376 123.934 120.570 -0.020 0.000 2.365 17 I HA 0.271 4.441 4.170 -0.001 0.000 0.291 17 I C -0.213 175.870 176.117 -0.056 0.000 1.004 17 I CA -0.130 61.159 61.300 -0.018 0.000 1.311 17 I CB 0.852 38.824 38.000 -0.047 0.000 1.401 17 I HN 0.644 nan 8.210 nan 0.000 0.491 18 H N 4.516 123.537 119.070 -0.082 0.000 2.476 18 H HA 0.305 4.860 4.556 -0.001 0.000 0.328 18 H C -0.426 174.819 175.328 -0.139 0.000 1.073 18 H CA -0.440 55.560 56.048 -0.081 0.000 1.229 18 H CB 1.722 31.449 29.762 -0.058 0.000 1.432 18 H HN 0.411 nan 8.280 nan 0.000 0.477 19 T N 5.277 119.811 114.554 -0.033 0.000 2.753 19 T HA 0.182 4.532 4.350 -0.001 0.000 0.297 19 T C 1.398 176.041 174.700 -0.094 0.000 0.981 19 T CA -0.397 61.662 62.100 -0.068 0.000 0.956 19 T CB 0.650 69.486 68.868 -0.055 0.000 0.936 19 T HN 0.401 nan 8.240 nan 0.000 0.463 20 L N 2.304 123.430 121.223 -0.163 0.000 2.349 20 L HA 0.274 4.613 4.340 -0.001 0.000 0.200 20 L C 0.899 177.706 176.870 -0.104 0.000 1.064 20 L CA -0.179 54.523 54.840 -0.231 0.000 0.821 20 L CB -0.166 41.544 42.059 -0.582 0.000 1.027 20 L HN 0.513 nan 8.230 nan 0.000 0.476 21 N N 1.868 120.531 118.700 -0.063 0.000 2.705 21 N HA -0.212 4.527 4.740 -0.001 0.000 0.255 21 N C -0.761 174.772 175.510 0.038 0.000 1.008 21 N CA 1.104 54.150 53.050 -0.007 0.000 0.742 21 N CB -1.002 37.480 38.487 -0.007 0.000 0.906 21 N HN 0.426 nan 8.380 nan 0.000 0.541 22 D N -0.593 119.859 120.400 0.086 0.000 2.623 22 D HA 0.237 4.876 4.640 -0.001 0.000 0.241 22 D C -0.693 175.781 176.300 0.291 0.000 1.241 22 D CA -0.683 53.426 54.000 0.181 0.000 0.788 22 D CB 1.079 42.017 40.800 0.230 0.000 1.413 22 D HN 0.199 nan 8.370 nan 0.000 0.429 23 K N 1.157 121.702 120.400 0.241 0.000 2.180 23 K HA 0.409 4.729 4.320 -0.001 0.000 0.251 23 K C 0.179 176.924 176.600 0.241 0.000 1.014 23 K CA -0.502 55.909 56.287 0.207 0.000 0.913 23 K CB 0.699 33.256 32.500 0.094 0.000 1.008 23 K HN 0.372 nan 8.250 nan 0.000 0.490 24 I N 2.319 122.944 120.570 0.092 0.000 2.618 24 I HA -0.055 4.114 4.170 -0.001 0.000 0.284 24 I C 0.881 177.059 176.117 0.102 0.000 1.146 24 I CA -0.121 61.084 61.300 -0.158 0.000 1.425 24 I CB 0.250 38.234 38.000 -0.026 0.000 1.383 24 I HN 0.691 nan 8.210 nan 0.000 0.562 25 F N 5.191 125.069 119.950 -0.120 0.000 2.270 25 F HA 0.007 4.533 4.527 -0.001 0.000 0.295 25 F C 1.241 177.104 175.800 0.103 0.000 1.087 25 F CA 0.567 58.595 58.000 0.047 0.000 1.365 25 F CB 0.379 39.392 39.000 0.022 0.000 1.056 25 F HN 0.540 nan 8.300 nan 0.000 0.506 26 S N -1.434 114.301 115.700 0.059 0.000 2.556 26 S HA 0.414 4.883 4.470 -0.001 0.000 0.271 26 S C -1.650 172.766 174.600 -0.306 0.000 1.135 26 S CA -0.595 57.490 58.200 -0.193 0.000 0.858 26 S CB 1.634 64.817 63.200 -0.028 0.000 1.114 26 S HN 0.218 nan 8.310 nan 0.000 0.468 27 Y N 1.101 121.000 120.300 -0.668 0.000 2.373 27 Y HA 0.651 5.201 4.550 -0.001 0.000 0.336 27 Y C -0.973 174.740 175.900 -0.313 0.000 0.979 27 Y CA -0.121 57.678 58.100 -0.501 0.000 1.080 27 Y CB 2.200 40.239 38.460 -0.702 0.000 1.190 27 Y HN 0.892 nan 8.280 nan 0.000 0.446 28 T N 6.529 120.617 114.554 -0.777 0.000 2.861 28 T HA 0.449 4.798 4.350 -0.001 0.000 0.287 28 T C -1.369 172.944 174.700 -0.645 0.000 1.003 28 T CA -0.864 60.928 62.100 -0.513 0.000 0.977 28 T CB 1.427 70.124 68.868 -0.286 0.000 0.996 28 T HN 0.720 nan 8.240 nan 0.000 0.448 29 E N 0.636 120.631 120.200 -0.341 0.000 2.383 29 E HA 0.712 5.062 4.350 -0.001 0.000 0.275 29 E C -1.357 175.189 176.600 -0.089 0.000 0.918 29 E CA -0.951 55.325 56.400 -0.207 0.000 0.764 29 E CB 2.075 31.730 29.700 -0.074 0.000 1.252 29 E HN 0.424 nan 8.360 nan 0.000 0.449 30 S N 1.591 117.254 115.700 -0.062 0.000 2.538 30 S HA 0.385 4.854 4.470 -0.001 0.000 0.288 30 S C -0.111 174.479 174.600 -0.017 0.000 1.108 30 S CA -0.806 57.372 58.200 -0.037 0.000 0.971 30 S CB 0.992 64.166 63.200 -0.042 0.000 1.041 30 S HN 0.625 nan 8.310 nan 0.000 0.483 31 L N 2.840 124.057 121.223 -0.009 0.000 2.693 31 L HA 0.717 5.056 4.340 -0.001 0.000 0.235 31 L C 0.816 177.683 176.870 -0.005 0.000 1.127 31 L CA -0.179 54.659 54.840 -0.003 0.000 0.914 31 L CB -0.605 41.455 42.059 0.002 0.000 1.193 31 L HN 0.579 nan 8.230 nan 0.000 0.502 32 A N 0.986 123.801 122.820 -0.008 0.000 2.498 32 A HA 0.537 4.857 4.320 -0.001 0.000 0.239 32 A C 0.975 178.555 177.584 -0.006 0.000 1.068 32 A CA 0.257 52.289 52.037 -0.008 0.000 0.766 32 A CB -0.391 18.603 19.000 -0.011 0.000 1.003 32 A HN 0.438 nan 8.150 nan 0.000 0.497 33 G N 0.889 109.686 108.800 -0.004 0.000 2.398 33 G HA2 0.413 4.372 3.960 -0.001 0.000 0.246 33 G HA3 0.413 4.372 3.960 -0.001 0.000 0.246 33 G C 0.521 175.419 174.900 -0.003 0.000 1.289 33 G CA 0.039 45.138 45.100 -0.003 0.000 0.869 33 G HN 0.912 nan 8.290 nan 0.000 0.543 34 K N 0.220 120.619 120.400 -0.001 0.000 3.547 34 K HA -0.143 4.177 4.320 -0.001 0.000 0.309 34 K C 0.814 177.413 176.600 -0.002 0.000 1.324 34 K CA 1.204 57.490 56.287 -0.001 0.000 0.988 34 K CB -0.851 31.647 32.500 -0.003 0.000 1.261 34 K HN 0.604 nan 8.250 nan 0.000 0.444 35 R N 1.018 121.516 120.500 -0.005 0.000 2.776 35 R HA 0.130 4.470 4.340 -0.001 0.000 0.391 35 R C -0.696 175.598 176.300 -0.010 0.000 1.116 35 R CA -0.218 55.877 56.100 -0.008 0.000 1.056 35 R CB 0.456 30.747 30.300 -0.014 0.000 1.369 35 R HN 0.151 nan 8.270 nan 0.000 0.590 36 E N 2.428 122.625 120.200 -0.004 0.000 1.802 36 E HA 0.151 4.501 4.350 -0.001 0.000 0.265 36 E C 0.567 177.164 176.600 -0.004 0.000 1.168 36 E CA 0.135 56.532 56.400 -0.004 0.000 1.033 36 E CB 0.212 29.913 29.700 0.001 0.000 1.095 36 E HN 0.294 nan 8.360 nan 0.000 0.436 37 M N -0.837 118.753 119.600 -0.016 0.000 2.664 37 M HA 0.874 5.354 4.480 -0.001 0.000 0.279 37 M C -1.416 174.850 176.300 -0.056 0.000 1.275 37 M CA -1.290 53.997 55.300 -0.020 0.000 0.829 37 M CB 1.978 34.568 32.600 -0.016 0.000 1.727 37 M HN 0.125 nan 8.290 nan 0.000 0.459 38 A N 1.457 124.238 122.820 -0.066 0.000 2.380 38 A HA 0.946 5.265 4.320 -0.001 0.000 0.315 38 A C -1.253 176.244 177.584 -0.146 0.000 1.101 38 A CA -0.841 51.093 52.037 -0.173 0.000 0.771 38 A CB 1.457 20.369 19.000 -0.147 0.000 1.287 38 A HN 0.849 nan 8.150 nan 0.000 0.436 39 I N 1.990 122.412 120.570 -0.247 0.000 2.533 39 I HA 0.484 4.654 4.170 -0.001 0.000 0.290 39 I C -0.635 175.375 176.117 -0.178 0.000 1.056 39 I CA -0.509 60.707 61.300 -0.140 0.000 1.057 39 I CB 1.972 39.902 38.000 -0.117 0.000 1.240 39 I HN 0.738 nan 8.210 nan 0.000 0.423 40 I N 2.068 122.621 120.570 -0.028 0.000 2.740 40 I HA 0.849 5.018 4.170 -0.001 0.000 0.303 40 I C -0.345 175.800 176.117 0.045 0.000 1.044 40 I CA -0.398 60.887 61.300 -0.025 0.000 1.064 40 I CB 2.409 40.421 38.000 0.020 0.000 1.249 40 I HN 0.600 nan 8.210 nan 0.000 0.433 41 T N 0.444 114.977 114.554 -0.034 0.000 2.906 41 T HA 0.692 5.042 4.350 -0.001 0.000 0.295 41 T C -0.893 173.723 174.700 -0.141 0.000 1.075 41 T CA -0.509 61.618 62.100 0.045 0.000 1.005 41 T CB 1.693 70.608 68.868 0.079 0.000 1.136 41 T HN 0.483 nan 8.240 nan 0.000 0.498 42 F N 0.443 120.516 119.950 0.206 0.000 2.557 42 F HA 0.632 5.158 4.527 -0.001 0.000 0.336 42 F C 1.715 177.507 175.800 -0.013 0.000 1.058 42 F CA -1.293 56.818 58.000 0.186 0.000 0.988 42 F CB 1.573 40.685 39.000 0.186 0.000 1.275 42 F HN 0.649 nan 8.300 nan 0.000 0.488 43 K N 1.258 121.753 120.400 0.160 0.000 2.152 43 K HA -0.206 4.114 4.320 -0.001 0.000 0.206 43 K C 1.343 177.834 176.600 -0.182 0.000 1.048 43 K CA 1.957 58.140 56.287 -0.174 0.000 0.933 43 K CB -0.336 32.194 32.500 0.050 0.000 0.721 43 K HN 0.615 nan 8.250 nan 0.000 0.447 44 N N -0.862 117.833 118.700 -0.008 0.000 2.521 44 N HA 0.037 4.777 4.740 -0.001 0.000 0.188 44 N C 1.040 176.528 175.510 -0.037 0.000 1.146 44 N CA 1.001 54.041 53.050 -0.017 0.000 0.893 44 N CB 0.176 38.684 38.487 0.035 0.000 0.975 44 N HN 0.338 nan 8.380 nan 0.000 0.451 45 G N -1.132 107.630 108.800 -0.064 0.000 2.234 45 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.235 45 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.235 45 G C 0.288 175.177 174.900 -0.020 0.000 0.997 45 G CA 0.141 45.204 45.100 -0.063 0.000 0.623 45 G HN 0.837 nan 8.290 nan 0.000 0.514 46 A N 0.668 123.510 122.820 0.037 0.000 2.546 46 A HA 0.535 4.855 4.320 -0.001 0.000 0.243 46 A C 0.650 178.172 177.584 -0.104 0.000 1.063 46 A CA 1.733 53.741 52.037 -0.048 0.000 0.757 46 A CB 0.118 19.168 19.000 0.083 0.000 0.991 46 A HN 0.904 nan 8.150 nan 0.000 0.503 47 T N 2.592 116.878 114.554 -0.446 0.000 2.829 47 T HA 0.688 5.037 4.350 -0.001 0.000 0.280 47 T C -0.874 173.391 174.700 -0.725 0.000 0.999 47 T CA 0.063 61.949 62.100 -0.356 0.000 0.983 47 T CB 0.570 69.322 68.868 -0.193 0.000 0.968 47 T HN 0.397 nan 8.240 nan 0.000 0.446 48 F N 1.402 121.375 119.950 0.039 0.000 2.601 48 F HA 0.515 5.042 4.527 -0.001 0.000 0.309 48 F C -0.009 175.803 175.800 0.019 0.000 1.089 48 F CA -1.184 56.833 58.000 0.029 0.000 0.940 48 F CB 2.068 41.102 39.000 0.057 0.000 1.273 48 F HN 0.485 nan 8.300 nan 0.000 0.450 49 Q N 0.476 120.400 119.800 0.206 0.000 2.351 49 Q HA 0.837 5.177 4.340 -0.001 0.000 0.273 49 Q C -1.847 174.237 176.000 0.140 0.000 1.077 49 Q CA -1.132 54.743 55.803 0.119 0.000 0.843 49 Q CB 2.537 31.318 28.738 0.073 0.000 1.367 49 Q HN 0.451 nan 8.270 nan 0.000 0.449 50 V N 2.110 122.080 119.914 0.093 0.000 2.364 50 V HA 0.183 4.303 4.120 -0.001 0.000 0.272 50 V C -0.011 176.129 176.094 0.076 0.000 1.036 50 V CA -0.554 61.803 62.300 0.096 0.000 0.880 50 V CB 0.895 32.760 31.823 0.070 0.000 0.991 50 V HN 0.781 nan 8.190 nan 0.000 0.460 51 E N 2.596 122.860 120.200 0.108 0.000 2.415 51 E HA 0.163 4.512 4.350 -0.001 0.000 0.262 51 E C -0.346 176.303 176.600 0.082 0.000 1.038 51 E CA -0.416 56.047 56.400 0.105 0.000 0.921 51 E CB 1.108 30.904 29.700 0.161 0.000 0.950 51 E HN 0.483 nan 8.360 nan 0.000 0.438 52 V N 4.719 124.674 119.914 0.069 0.000 2.584 52 V HA -0.041 4.079 4.120 -0.001 0.000 0.303 52 V C -1.963 174.199 176.094 0.112 0.000 1.035 52 V CA -0.840 61.494 62.300 0.057 0.000 1.172 52 V CB -0.197 31.648 31.823 0.036 0.000 0.896 52 V HN 0.603 nan 8.190 nan 0.000 0.486 53 P HA 0.390 nan 4.420 nan 0.000 0.266 53 P C 0.286 177.683 177.300 0.162 0.000 1.195 53 P CA 0.564 63.724 63.100 0.100 0.000 0.768 53 P CB 0.705 32.404 31.700 -0.001 0.000 0.838 54 G N 0.085 109.031 108.800 0.244 0.000 2.554 54 G HA2 0.324 4.283 3.960 -0.001 0.000 0.306 54 G HA3 0.324 4.283 3.960 -0.001 0.000 0.306 54 G C 0.560 175.474 174.900 0.023 0.000 1.320 54 G CA -0.034 45.115 45.100 0.082 0.000 0.800 54 G HN 0.326 nan 8.290 nan 0.000 0.481 55 S N -0.448 115.229 115.700 -0.039 0.000 2.515 55 S HA -0.124 4.346 4.470 -0.001 0.000 0.231 55 S C 1.808 176.340 174.600 -0.113 0.000 0.987 55 S CA 1.654 59.825 58.200 -0.048 0.000 0.936 55 S CB -0.084 63.093 63.200 -0.040 0.000 0.766 55 S HN 0.755 nan 8.310 nan 0.000 0.528 56 Q N 1.008 120.660 119.800 -0.246 0.000 2.515 56 Q HA 0.017 4.357 4.340 -0.001 0.000 0.212 56 Q C -0.516 175.224 176.000 -0.435 0.000 0.970 56 Q CA 0.714 56.297 55.803 -0.366 0.000 0.941 56 Q CB -0.687 27.752 28.738 -0.498 0.000 0.998 56 Q HN 0.777 nan 8.270 nan 0.000 0.518 57 H N 0.983 120.011 119.070 -0.069 0.000 2.457 57 H HA 0.488 5.043 4.556 -0.001 0.000 0.335 57 H C 0.150 175.469 175.328 -0.013 0.000 1.115 57 H CA -0.952 55.069 56.048 -0.045 0.000 1.219 57 H CB 1.568 31.308 29.762 -0.037 0.000 1.471 57 H HN 0.233 nan 8.280 nan 0.000 0.491 58 I N -1.129 119.519 120.570 0.130 0.000 2.834 58 I HA 0.232 4.401 4.170 -0.001 0.000 0.305 58 I C 0.834 176.999 176.117 0.080 0.000 1.008 58 I CA -0.535 60.816 61.300 0.086 0.000 1.273 58 I CB 1.105 39.151 38.000 0.077 0.000 1.432 58 I HN 0.540 nan 8.210 nan 0.000 0.557 59 D N 1.489 121.922 120.400 0.056 0.000 2.149 59 D HA -0.208 4.431 4.640 -0.001 0.000 0.198 59 D C 2.101 178.424 176.300 0.038 0.000 0.990 59 D CA 2.145 56.170 54.000 0.042 0.000 0.839 59 D CB 0.149 40.968 40.800 0.032 0.000 0.948 59 D HN 0.763 nan 8.370 nan 0.000 0.460 60 S N -0.782 114.944 115.700 0.045 0.000 2.447 60 S HA -0.169 4.301 4.470 -0.001 0.000 0.233 60 S C 1.776 176.401 174.600 0.040 0.000 1.006 60 S CA 0.601 58.825 58.200 0.042 0.000 0.957 60 S CB -0.375 62.855 63.200 0.050 0.000 0.773 60 S HN 0.377 nan 8.310 nan 0.000 0.507 61 Q N 0.429 120.258 119.800 0.047 0.000 2.378 61 Q HA 0.116 4.455 4.340 -0.001 0.000 0.205 61 Q C 1.697 177.679 176.000 -0.031 0.000 0.954 61 Q CA 0.412 56.230 55.803 0.025 0.000 0.901 61 Q CB 0.007 28.776 28.738 0.051 0.000 0.981 61 Q HN 0.345 nan 8.270 nan 0.000 0.483 62 K N 1.350 121.737 120.400 -0.022 0.000 2.026 62 K HA -0.118 4.201 4.320 -0.001 0.000 0.208 62 K C 1.753 178.334 176.600 -0.033 0.000 1.048 62 K CA 1.282 57.544 56.287 -0.043 0.000 0.929 62 K CB -0.133 32.358 32.500 -0.014 0.000 0.713 62 K HN 0.158 nan 8.250 nan 0.000 0.439 63 K N 0.417 120.810 120.400 -0.011 0.000 2.097 63 K HA -0.039 4.281 4.320 -0.001 0.000 0.206 63 K C 2.117 178.714 176.600 -0.006 0.000 1.049 63 K CA 1.144 57.428 56.287 -0.005 0.000 0.933 63 K CB -0.096 32.406 32.500 0.003 0.000 0.717 63 K HN 0.120 nan 8.250 nan 0.000 0.442 64 A N 1.150 123.967 122.820 -0.005 0.000 1.968 64 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 64 A C 2.035 179.614 177.584 -0.008 0.000 1.169 64 A CA 0.995 53.033 52.037 0.001 0.000 0.638 64 A CB -0.420 18.589 19.000 0.015 0.000 0.812 64 A HN 0.150 nan 8.150 nan 0.000 0.446 65 I N -0.191 120.354 120.570 -0.040 0.000 2.226 65 I HA -0.215 3.955 4.170 -0.001 0.000 0.245 65 I C 2.369 178.475 176.117 -0.019 0.000 1.100 65 I CA 1.194 62.462 61.300 -0.053 0.000 1.374 65 I CB -0.242 37.669 38.000 -0.148 0.000 1.057 65 I HN 0.262 nan 8.210 nan 0.000 0.413 66 E N 0.516 120.706 120.200 -0.017 0.000 2.077 66 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 66 E C 2.143 178.750 176.600 0.012 0.000 0.989 66 E CA 0.943 57.343 56.400 0.001 0.000 0.800 66 E CB -0.439 29.260 29.700 -0.001 0.000 0.746 66 E HN 0.439 nan 8.360 nan 0.000 0.452 67 R N 0.316 120.821 120.500 0.008 0.000 2.091 67 R HA -0.145 4.194 4.340 -0.001 0.000 0.238 67 R C 2.320 178.632 176.300 0.019 0.000 1.136 67 R CA 1.711 57.817 56.100 0.011 0.000 0.959 67 R CB -0.203 30.102 30.300 0.008 0.000 0.856 67 R HN 0.083 nan 8.270 nan 0.000 0.437 68 M N 1.209 120.823 119.600 0.024 0.000 2.117 68 M HA -0.127 4.352 4.480 -0.001 0.000 0.262 68 M C 1.663 178.000 176.300 0.062 0.000 1.065 68 M CA 1.832 57.154 55.300 0.037 0.000 1.114 68 M CB 0.007 32.630 32.600 0.039 0.000 1.361 68 M HN 0.011 nan 8.290 nan 0.000 0.408 69 K N -0.127 120.315 120.400 0.070 0.000 2.097 69 K HA -0.155 4.164 4.320 -0.001 0.000 0.206 69 K C 1.600 178.254 176.600 0.090 0.000 1.049 69 K CA 1.516 57.876 56.287 0.121 0.000 0.933 69 K CB -0.365 32.203 32.500 0.113 0.000 0.717 69 K HN 0.381 nan 8.250 nan 0.000 0.442 70 D N 0.200 120.624 120.400 0.040 0.000 2.104 70 D HA -0.133 4.506 4.640 -0.001 0.000 0.194 70 D C 1.874 178.165 176.300 -0.015 0.000 0.994 70 D CA 1.406 55.408 54.000 0.002 0.000 0.830 70 D CB -0.518 40.282 40.800 0.001 0.000 0.959 70 D HN 0.122 nan 8.370 nan 0.000 0.452 71 T N 1.145 115.703 114.554 0.008 0.000 2.708 71 T HA -0.080 4.269 4.350 -0.001 0.000 0.266 71 T C 2.206 176.912 174.700 0.009 0.000 1.037 71 T CA 0.649 62.753 62.100 0.006 0.000 1.146 71 T CB -0.308 68.570 68.868 0.017 0.000 0.865 71 T HN 0.124 nan 8.240 nan 0.000 0.435 72 L N 0.417 121.667 121.223 0.046 0.000 2.093 72 L HA -0.050 4.289 4.340 -0.001 0.000 0.208 72 L C 2.862 179.689 176.870 -0.071 0.000 1.085 72 L CA 1.288 56.179 54.840 0.084 0.000 0.755 72 L CB -0.529 41.669 42.059 0.233 0.000 0.904 72 L HN 0.172 nan 8.230 nan 0.000 0.435 73 R N 0.458 120.776 120.500 -0.302 0.000 2.073 73 R HA -0.204 4.135 4.340 -0.001 0.000 0.234 73 R C 2.304 178.459 176.300 -0.241 0.000 1.134 73 R CA 1.728 57.438 56.100 -0.650 0.000 0.952 73 R CB -0.236 29.699 30.300 -0.609 0.000 0.850 73 R HN 0.199 nan 8.270 nan 0.000 0.433 74 I N 0.952 121.441 120.570 -0.134 0.000 2.439 74 I HA -0.054 4.116 4.170 -0.001 0.000 0.251 74 I C 2.037 178.119 176.117 -0.059 0.000 1.139 74 I CA 1.247 62.497 61.300 -0.083 0.000 1.438 74 I CB -0.221 37.744 38.000 -0.059 0.000 1.085 74 I HN 0.275 nan 8.210 nan 0.000 0.427 75 A N -0.137 122.665 122.820 -0.030 0.000 1.883 75 A HA -0.306 4.013 4.320 -0.001 0.000 0.217 75 A C 2.386 179.963 177.584 -0.011 0.000 1.186 75 A CA 2.089 54.124 52.037 -0.004 0.000 0.624 75 A CB -1.398 17.625 19.000 0.037 0.000 0.822 75 A HN 0.601 nan 8.150 nan 0.000 0.444 76 Y N 0.537 120.780 120.300 -0.096 0.000 2.097 76 Y HA -0.194 4.356 4.550 -0.001 0.000 0.282 76 Y C 1.943 177.785 175.900 -0.096 0.000 1.152 76 Y CA 2.074 60.116 58.100 -0.096 0.000 1.136 76 Y CB -0.435 37.953 38.460 -0.120 0.000 0.975 76 Y HN 0.202 nan 8.280 nan 0.000 0.498 77 L N -0.324 120.744 121.223 -0.257 0.000 2.201 77 L HA -0.146 4.193 4.340 -0.001 0.000 0.212 77 L C 2.248 178.969 176.870 -0.249 0.000 1.105 77 L CA 1.755 56.417 54.840 -0.296 0.000 0.775 77 L CB -0.771 41.221 42.059 -0.112 0.000 0.913 77 L HN 0.427 nan 8.230 nan 0.000 0.440 78 T N -4.540 109.909 114.554 -0.174 0.000 3.107 78 T HA 0.066 4.416 4.350 -0.001 0.000 0.249 78 T C 0.644 175.268 174.700 -0.127 0.000 1.096 78 T CA -0.178 61.848 62.100 -0.125 0.000 1.012 78 T CB -0.039 68.783 68.868 -0.076 0.000 0.977 78 T HN 0.368 nan 8.240 nan 0.000 0.527 79 E N 0.279 120.372 120.200 -0.178 0.000 2.586 79 E HA -0.175 4.175 4.350 -0.001 0.000 0.259 79 E C 0.207 176.778 176.600 -0.049 0.000 1.107 79 E CA 0.074 56.395 56.400 -0.132 0.000 0.754 79 E CB -2.045 27.581 29.700 -0.123 0.000 1.335 79 E HN 0.845 nan 8.360 nan 0.000 0.411 80 A N 1.531 124.331 122.820 -0.032 0.000 2.488 80 A HA 0.189 4.509 4.320 -0.001 0.000 0.249 80 A C 0.484 178.093 177.584 0.042 0.000 1.083 80 A CA 0.082 52.121 52.037 0.002 0.000 0.768 80 A CB 0.501 19.503 19.000 0.003 0.000 1.017 80 A HN 0.227 nan 8.150 nan 0.000 0.496 81 K N 2.720 123.147 120.400 0.045 0.000 2.379 81 K HA 0.318 4.638 4.320 -0.001 0.000 0.284 81 K C -0.735 175.912 176.600 0.078 0.000 1.044 81 K CA -0.220 56.111 56.287 0.072 0.000 0.974 81 K CB 0.323 32.853 32.500 0.049 0.000 0.962 81 K HN 0.431 nan 8.250 nan 0.000 0.474 82 V N 5.125 125.116 119.914 0.129 0.000 2.461 82 V HA 0.017 4.137 4.120 -0.001 0.000 0.275 82 V C 1.347 177.455 176.094 0.023 0.000 1.047 82 V CA -0.129 62.232 62.300 0.102 0.000 0.955 82 V CB 1.160 33.114 31.823 0.217 0.000 0.988 82 V HN 0.969 nan 8.190 nan 0.000 0.471 83 E N 4.573 124.768 120.200 -0.007 0.000 2.022 83 E HA 0.048 4.398 4.350 -0.001 0.000 0.190 83 E C 0.307 176.864 176.600 -0.071 0.000 0.973 83 E CA 0.762 57.142 56.400 -0.032 0.000 0.816 83 E CB 0.397 30.083 29.700 -0.023 0.000 0.781 83 E HN 0.646 nan 8.360 nan 0.000 0.456 84 K N 0.101 120.454 120.400 -0.077 0.000 2.385 84 K HA 0.506 4.825 4.320 -0.001 0.000 0.248 84 K C -1.105 175.414 176.600 -0.135 0.000 0.955 84 K CA -0.583 55.643 56.287 -0.103 0.000 0.816 84 K CB 2.299 34.755 32.500 -0.073 0.000 1.250 84 K HN 0.044 nan 8.250 nan 0.000 0.434 85 L N 1.263 122.375 121.223 -0.184 0.000 2.341 85 L HA 0.461 4.801 4.340 -0.001 0.000 0.278 85 L C -0.707 176.071 176.870 -0.153 0.000 1.005 85 L CA -1.047 53.653 54.840 -0.234 0.000 0.818 85 L CB 1.877 43.642 42.059 -0.490 0.000 1.259 85 L HN 0.678 nan 8.230 nan 0.000 0.418 86 C N 5.192 124.391 119.300 -0.167 0.000 2.285 86 C HA 0.752 5.212 4.460 -0.001 0.000 0.335 86 C C 0.149 174.990 174.990 -0.248 0.000 1.267 86 C CA -0.429 58.478 59.018 -0.185 0.000 1.762 86 C CB -0.027 27.570 27.740 -0.240 0.000 2.365 86 C HN 0.619 nan 8.230 nan 0.000 0.527 87 V N 4.720 124.538 119.914 -0.160 0.000 2.962 87 V HA 0.702 4.821 4.120 -0.001 0.000 0.313 87 V C -0.837 175.198 176.094 -0.099 0.000 1.099 87 V CA -0.889 61.359 62.300 -0.088 0.000 0.971 87 V CB 1.708 33.611 31.823 0.132 0.000 1.028 87 V HN 0.916 nan 8.190 nan 0.000 0.430 88 W N 3.362 124.711 121.300 0.081 0.000 2.322 88 W HA 0.347 5.005 4.660 -0.002 0.000 0.307 88 W C 0.513 177.091 176.519 0.099 0.000 1.220 88 W CA -0.117 57.276 57.345 0.081 0.000 1.210 88 W CB 1.402 30.896 29.460 0.056 0.000 1.223 88 W HN 1.009 nan 8.180 nan 0.000 0.511 89 N N 1.016 119.896 118.700 0.300 0.000 2.280 89 N HA -0.148 4.591 4.740 -0.001 0.000 0.192 89 N C 0.431 176.041 175.510 0.168 0.000 1.109 89 N CA 0.131 53.308 53.050 0.213 0.000 0.855 89 N CB -0.449 38.143 38.487 0.175 0.000 0.974 89 N HN 0.278 nan 8.380 nan 0.000 0.482 90 N N 0.387 119.198 118.700 0.185 0.000 2.276 90 N HA 0.032 4.772 4.740 -0.001 0.000 0.212 90 N C -0.581 174.975 175.510 0.076 0.000 1.127 90 N CA 0.043 53.160 53.050 0.111 0.000 0.834 90 N CB 0.274 38.818 38.487 0.094 0.000 1.014 90 N HN -0.021 nan 8.380 nan 0.000 0.491 91 K N -0.258 120.201 120.400 0.099 0.000 2.435 91 K HA 0.444 4.763 4.320 -0.001 0.000 0.251 91 K C -0.990 175.647 176.600 0.061 0.000 0.954 91 K CA -0.407 55.920 56.287 0.067 0.000 0.820 91 K CB 2.002 34.548 32.500 0.078 0.000 1.292 91 K HN -0.093 nan 8.250 nan 0.000 0.436 92 T N 3.060 117.633 114.554 0.031 0.000 2.840 92 T HA 0.402 4.752 4.350 -0.001 0.000 0.287 92 T C -2.383 172.318 174.700 0.002 0.000 0.991 92 T CA -1.292 60.813 62.100 0.010 0.000 0.964 92 T CB 1.509 70.377 68.868 -0.000 0.000 0.954 92 T HN 0.254 nan 8.240 nan 0.000 0.438 93 P HA 0.178 nan 4.420 nan 0.000 0.269 93 P C -0.019 177.297 177.300 0.027 0.000 1.217 93 P CA -0.619 62.464 63.100 -0.029 0.000 0.783 93 P CB 0.524 32.200 31.700 -0.040 0.000 0.898 94 R N 0.856 121.356 120.500 -0.000 0.000 2.583 94 R HA 0.263 4.602 4.340 -0.001 0.000 0.274 94 R C 0.120 176.566 176.300 0.243 0.000 0.998 94 R CA 0.131 56.310 56.100 0.133 0.000 1.081 94 R CB -0.686 29.692 30.300 0.130 0.000 0.940 94 R HN 0.548 nan 8.270 nan 0.000 0.413 95 A N 4.779 127.777 122.820 0.296 0.000 2.274 95 A HA 0.409 4.729 4.320 -0.001 0.000 0.309 95 A C 0.434 178.244 177.584 0.377 0.000 1.226 95 A CA -0.686 51.559 52.037 0.347 0.000 0.853 95 A CB 0.297 19.525 19.000 0.381 0.000 1.146 95 A HN 0.705 nan 8.150 nan 0.000 0.518 96 I N 2.560 123.290 120.570 0.267 0.000 2.533 96 I HA 0.150 4.320 4.170 -0.001 0.000 0.284 96 I C 1.329 177.512 176.117 0.110 0.000 1.109 96 I CA 0.149 61.517 61.300 0.113 0.000 1.412 96 I CB 1.440 39.481 38.000 0.070 0.000 1.396 96 I HN 0.794 nan 8.210 nan 0.000 0.543 97 A N 5.435 128.113 122.820 -0.237 0.000 1.993 97 A HA 0.694 5.014 4.320 -0.001 0.000 0.207 97 A C 0.828 178.254 177.584 -0.263 0.000 1.224 97 A CA 0.754 52.499 52.037 -0.486 0.000 0.749 97 A CB 0.266 18.439 19.000 -1.378 0.000 0.884 97 A HN 0.760 nan 8.150 nan 0.000 0.467 98 A N -1.142 121.545 122.820 -0.222 0.000 2.612 98 A HA 0.691 5.010 4.320 -0.001 0.000 0.293 98 A C -1.339 176.177 177.584 -0.114 0.000 1.075 98 A CA -0.249 51.705 52.037 -0.139 0.000 0.680 98 A CB 0.696 19.609 19.000 -0.144 0.000 1.279 98 A HN 0.695 nan 8.150 nan 0.000 0.411 99 I N 0.833 121.360 120.570 -0.072 0.000 2.686 99 I HA 0.687 4.856 4.170 -0.001 0.000 0.295 99 I C -0.424 175.668 176.117 -0.041 0.000 1.114 99 I CA -0.328 60.937 61.300 -0.059 0.000 1.038 99 I CB 2.306 40.290 38.000 -0.026 0.000 1.238 99 I HN 0.908 nan 8.210 nan 0.000 0.420 100 S N 7.094 122.770 115.700 -0.040 0.000 2.513 100 S HA 0.743 5.212 4.470 -0.001 0.000 0.299 100 S C -0.852 173.741 174.600 -0.012 0.000 1.087 100 S CA -0.894 57.291 58.200 -0.026 0.000 1.012 100 S CB 1.936 65.118 63.200 -0.031 0.000 1.044 100 S HN 0.610 nan 8.310 nan 0.000 0.485 101 M N 2.241 121.840 119.600 -0.003 0.000 2.321 101 M HA 0.764 5.243 4.480 -0.001 0.000 0.315 101 M C -0.639 175.663 176.300 0.002 0.000 1.052 101 M CA -0.525 54.779 55.300 0.007 0.000 0.936 101 M CB 2.229 34.837 32.600 0.013 0.000 1.639 101 M HN 1.017 nan 8.290 nan 0.000 0.433 102 A N 3.033 125.856 122.820 0.005 0.000 2.589 102 A HA 0.567 4.887 4.320 -0.001 0.000 0.296 102 A C -1.586 176.002 177.584 0.006 0.000 1.062 102 A CA -0.822 51.216 52.037 0.002 0.000 0.686 102 A CB 1.534 20.532 19.000 -0.003 0.000 1.282 102 A HN 0.919 nan 8.150 nan 0.000 0.404 103 N N 0.000 118.703 118.700 0.005 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 103 N CA 0.000 53.054 53.050 0.007 0.000 0.885 103 N CB 0.000 38.490 38.487 0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667