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 1bgs_1_E DATA FIRST_RESID 1 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALPEYY GENLDALWDA LTGWVEYPLV DATA SEQUENCE LEWRQFEQSK QLTENGAESV LQVFREAKAE GADITIILS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.612 176.600 0.021 0.000 0.988 1 K CA 0.000 56.303 56.287 0.026 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 K N 2.267 122.672 120.400 0.009 0.000 2.228 2 K HA 0.377 4.703 4.320 0.009 0.000 0.284 2 K C -0.888 175.704 176.600 -0.012 0.000 1.088 2 K CA 0.078 56.366 56.287 0.002 0.000 0.941 2 K CB -0.163 32.338 32.500 0.002 0.000 1.158 2 K HN 0.540 nan 8.250 nan 0.000 0.438 3 A N 3.521 126.328 122.820 -0.022 0.000 2.304 3 A HA 0.497 4.822 4.320 0.009 0.000 0.323 3 A C -0.592 176.952 177.584 -0.068 0.000 1.195 3 A CA -0.698 51.311 52.037 -0.046 0.000 0.826 3 A CB 1.061 20.029 19.000 -0.053 0.000 1.184 3 A HN 0.331 nan 8.150 nan 0.000 0.496 4 V N 4.803 124.674 119.914 -0.072 0.000 2.334 4 V HA 0.249 4.375 4.120 0.009 0.000 0.281 4 V C -0.548 175.476 176.094 -0.117 0.000 1.016 4 V CA -0.450 61.808 62.300 -0.071 0.000 0.832 4 V CB 1.071 32.874 31.823 -0.034 0.000 0.999 4 V HN 0.701 nan 8.190 nan 0.000 0.439 5 I N 4.433 124.888 120.570 -0.192 0.000 2.291 5 I HA 0.284 4.459 4.170 0.009 0.000 0.292 5 I C 0.473 176.509 176.117 -0.135 0.000 1.064 5 I CA -0.135 60.977 61.300 -0.313 0.000 1.269 5 I CB 0.716 38.230 38.000 -0.811 0.000 1.418 5 I HN 0.517 nan 8.210 nan 0.000 0.485 6 N N 5.177 123.841 118.700 -0.060 0.000 2.415 6 N HA 0.143 4.889 4.740 0.009 0.000 0.246 6 N C 1.248 176.794 175.510 0.061 0.000 1.078 6 N CA 0.061 53.129 53.050 0.030 0.000 0.942 6 N CB 1.694 40.188 38.487 0.013 0.000 1.140 6 N HN 0.780 nan 8.380 nan 0.000 0.501 7 G N 2.188 111.090 108.800 0.170 0.000 2.625 7 G HA2 -0.219 3.746 3.960 0.009 0.000 0.214 7 G HA3 -0.219 3.746 3.960 0.009 0.000 0.214 7 G C 1.258 176.203 174.900 0.076 0.000 1.132 7 G CA 0.205 45.414 45.100 0.182 0.000 0.782 7 G HN 0.628 nan 8.290 nan 0.000 0.538 8 E N 0.904 121.136 120.200 0.053 0.000 2.015 8 E HA -0.186 4.170 4.350 0.009 0.000 0.191 8 E C 1.987 178.597 176.600 0.018 0.000 0.991 8 E CA 1.108 57.525 56.400 0.028 0.000 0.802 8 E CB -0.545 29.169 29.700 0.024 0.000 0.759 8 E HN 0.518 nan 8.360 nan 0.000 0.447 9 Q N -0.060 119.747 119.800 0.012 0.000 2.466 9 Q HA 0.022 4.368 4.340 0.009 0.000 0.210 9 Q C -0.206 175.794 176.000 -0.000 0.000 0.961 9 Q CA -0.208 55.597 55.803 0.003 0.000 0.953 9 Q CB 0.039 28.775 28.738 -0.004 0.000 1.011 9 Q HN 0.149 nan 8.270 nan 0.000 0.516 10 I N 1.340 121.913 120.570 0.005 0.000 2.241 10 I HA 0.049 4.224 4.170 0.009 0.000 0.294 10 I C 0.742 176.862 176.117 0.005 0.000 1.145 10 I CA 0.034 61.336 61.300 0.002 0.000 1.261 10 I CB 0.590 38.599 38.000 0.015 0.000 1.475 10 I HN -0.026 nan 8.210 nan 0.000 0.533 11 R N 2.204 122.707 120.500 0.005 0.000 2.080 11 R HA -0.066 4.279 4.340 0.009 0.000 0.236 11 R C 0.755 177.061 176.300 0.010 0.000 1.137 11 R CA 1.482 57.586 56.100 0.007 0.000 0.943 11 R CB -0.353 29.952 30.300 0.008 0.000 0.846 11 R HN 0.688 nan 8.270 nan 0.000 0.431 12 S N -2.274 113.435 115.700 0.016 0.000 2.732 12 S HA 0.293 4.769 4.470 0.009 0.000 0.293 12 S C 0.752 175.372 174.600 0.034 0.000 1.159 12 S CA -0.801 57.414 58.200 0.025 0.000 0.847 12 S CB 0.761 63.979 63.200 0.030 0.000 1.169 12 S HN 0.009 nan 8.310 nan 0.000 0.501 13 I N 1.442 122.044 120.570 0.053 0.000 2.493 13 I HA -0.041 4.134 4.170 0.009 0.000 0.254 13 I C 2.081 178.275 176.117 0.127 0.000 1.160 13 I CA 1.562 62.909 61.300 0.078 0.000 1.445 13 I CB -0.579 37.488 38.000 0.112 0.000 1.086 13 I HN 0.696 nan 8.210 nan 0.000 0.433 14 S N -0.005 115.768 115.700 0.122 0.000 2.368 14 S HA -0.192 4.284 4.470 0.009 0.000 0.224 14 S C 1.671 176.339 174.600 0.114 0.000 1.029 14 S CA 1.429 59.716 58.200 0.145 0.000 0.988 14 S CB -0.501 62.752 63.200 0.088 0.000 0.838 14 S HN 0.547 nan 8.310 nan 0.000 0.462 15 D N 1.341 121.777 120.400 0.060 0.000 2.133 15 D HA -0.137 4.509 4.640 0.009 0.000 0.192 15 D C 1.854 178.160 176.300 0.009 0.000 1.001 15 D CA 1.018 55.035 54.000 0.029 0.000 0.844 15 D CB -0.164 40.644 40.800 0.013 0.000 0.944 15 D HN 0.181 nan 8.370 nan 0.000 0.447 16 L N -0.091 121.122 121.223 -0.017 0.000 1.989 16 L HA -0.236 4.109 4.340 0.009 0.000 0.211 16 L C 2.428 179.237 176.870 -0.100 0.000 1.071 16 L CA 1.432 56.213 54.840 -0.099 0.000 0.749 16 L CB -0.430 41.543 42.059 -0.144 0.000 0.890 16 L HN 0.355 nan 8.230 nan 0.000 0.431 17 H N 0.040 119.162 119.070 0.086 0.000 2.352 17 H HA -0.178 4.384 4.556 0.011 0.000 0.299 17 H C 2.318 177.728 175.328 0.136 0.000 1.097 17 H CA 1.552 57.703 56.048 0.172 0.000 1.311 17 H CB -0.047 29.827 29.762 0.188 0.000 1.377 17 H HN 0.486 nan 8.280 nan 0.000 0.504 18 Q N -0.272 119.629 119.800 0.167 0.000 2.167 18 Q HA -0.064 4.281 4.340 0.009 0.000 0.202 18 Q C 2.137 178.146 176.000 0.014 0.000 0.970 18 Q CA 1.237 57.093 55.803 0.089 0.000 0.855 18 Q CB -0.757 28.013 28.738 0.053 0.000 0.911 18 Q HN 0.425 nan 8.270 nan 0.000 0.438 19 T N 1.952 116.494 114.554 -0.020 0.000 2.770 19 T HA -0.043 4.312 4.350 0.009 0.000 0.263 19 T C 1.877 176.521 174.700 -0.093 0.000 1.039 19 T CA 0.463 62.522 62.100 -0.068 0.000 1.142 19 T CB -0.114 68.691 68.868 -0.105 0.000 0.868 19 T HN 0.019 nan 8.240 nan 0.000 0.435 20 L N 1.593 122.755 121.223 -0.102 0.000 2.043 20 L HA -0.056 4.289 4.340 0.009 0.000 0.212 20 L C 2.385 179.154 176.870 -0.169 0.000 1.075 20 L CA 1.668 56.441 54.840 -0.112 0.000 0.752 20 L CB -1.009 41.009 42.059 -0.067 0.000 0.891 20 L HN 0.239 nan 8.230 nan 0.000 0.432 21 K N -0.574 119.703 120.400 -0.205 0.000 1.991 21 K HA -0.205 4.120 4.320 0.009 0.000 0.212 21 K C 2.027 178.533 176.600 -0.157 0.000 1.049 21 K CA 1.412 57.536 56.287 -0.271 0.000 0.932 21 K CB 0.131 32.544 32.500 -0.145 0.000 0.717 21 K HN 0.120 nan 8.250 nan 0.000 0.441 22 K N 0.591 120.935 120.400 -0.092 0.000 2.116 22 K HA -0.056 4.269 4.320 0.009 0.000 0.203 22 K C 1.977 178.539 176.600 -0.063 0.000 1.052 22 K CA 0.991 57.239 56.287 -0.065 0.000 0.952 22 K CB -0.105 32.368 32.500 -0.044 0.000 0.729 22 K HN 0.253 nan 8.250 nan 0.000 0.446 23 E N 0.912 121.068 120.200 -0.073 0.000 2.106 23 E HA -0.036 4.319 4.350 0.009 0.000 0.192 23 E C 1.829 178.397 176.600 -0.053 0.000 0.984 23 E CA 0.769 57.130 56.400 -0.065 0.000 0.806 23 E CB 0.095 29.745 29.700 -0.084 0.000 0.750 23 E HN 0.283 nan 8.360 nan 0.000 0.458 24 L N -0.314 120.872 121.223 -0.061 0.000 2.640 24 L HA 0.355 4.700 4.340 0.009 0.000 0.230 24 L C 0.552 177.402 176.870 -0.034 0.000 1.123 24 L CA -0.014 54.805 54.840 -0.035 0.000 0.900 24 L CB -0.189 41.862 42.059 -0.014 0.000 1.146 24 L HN -0.096 nan 8.230 nan 0.000 0.484 25 A N 1.104 123.895 122.820 -0.048 0.000 2.416 25 A HA -0.190 4.135 4.320 0.009 0.000 0.293 25 A C -0.014 177.593 177.584 0.038 0.000 1.452 25 A CA 0.237 52.267 52.037 -0.011 0.000 0.738 25 A CB -1.974 17.040 19.000 0.023 0.000 1.123 25 A HN 0.238 nan 8.150 nan 0.000 0.389 26 L N 1.683 122.817 121.223 -0.148 0.000 2.475 26 L HA 0.538 4.883 4.340 0.009 0.000 0.253 26 L C -1.307 175.218 176.870 -0.574 0.000 1.198 26 L CA -1.404 53.209 54.840 -0.378 0.000 0.814 26 L CB -0.059 41.640 42.059 -0.600 0.000 1.134 26 L HN 0.446 nan 8.230 nan 0.000 0.478 27 P HA 0.039 nan 4.420 nan 0.000 0.271 27 P C -0.040 176.816 177.300 -0.739 0.000 1.218 27 P CA -0.229 62.025 63.100 -1.411 0.000 0.780 27 P CB 0.639 30.806 31.700 -2.554 0.000 0.901 28 E N 1.608 121.499 120.200 -0.515 0.000 2.204 28 E HA -0.165 4.190 4.350 0.009 0.000 0.195 28 E C 1.495 177.993 176.600 -0.171 0.000 0.990 28 E CA 1.433 57.698 56.400 -0.226 0.000 0.821 28 E CB -0.436 29.201 29.700 -0.105 0.000 0.750 28 E HN 0.635 nan 8.360 nan 0.000 0.477 29 Y N -1.257 118.963 120.300 -0.134 0.000 2.578 29 Y HA 0.029 4.585 4.550 0.010 0.000 0.297 29 Y C 0.566 176.406 175.900 -0.100 0.000 1.176 29 Y CA -0.956 57.081 58.100 -0.105 0.000 1.315 29 Y CB -1.517 36.877 38.460 -0.111 0.000 1.031 29 Y HN -0.141 nan 8.280 nan 0.000 0.524 30 Y N 2.681 122.848 120.300 -0.222 0.000 2.881 30 Y HA 0.175 4.732 4.550 0.011 0.000 0.335 30 Y C 1.509 177.373 175.900 -0.061 0.000 1.263 30 Y CA 0.053 58.051 58.100 -0.171 0.000 1.572 30 Y CB 0.956 39.272 38.460 -0.241 0.000 1.237 30 Y HN 0.291 nan 8.280 nan 0.000 0.568 31 G N 3.411 111.793 108.800 -0.696 0.000 2.985 31 G HA2 -0.001 3.964 3.960 0.009 0.000 0.209 31 G HA3 -0.001 3.964 3.960 0.009 0.000 0.209 31 G C 0.088 174.554 174.900 -0.723 0.000 1.165 31 G CA 0.291 45.072 45.100 -0.531 0.000 0.776 31 G HN 0.913 nan 8.290 nan 0.000 0.541 32 E N -0.583 118.801 120.200 -1.360 0.000 2.320 32 E HA -0.231 4.124 4.350 0.009 0.000 0.234 32 E C -0.152 175.759 176.600 -1.148 0.000 1.183 32 E CA 0.654 56.436 56.400 -1.030 0.000 0.713 32 E CB -1.606 27.848 29.700 -0.409 0.000 1.226 32 E HN 0.868 nan 8.360 nan 0.000 0.382 33 N N -2.031 116.111 118.700 -0.930 0.000 3.020 33 N HA 0.366 5.112 4.740 0.009 0.000 0.248 33 N C 0.096 175.554 175.510 -0.087 0.000 1.480 33 N CA -0.971 51.806 53.050 -0.455 0.000 0.874 33 N CB 0.370 38.712 38.487 -0.241 0.000 1.433 33 N HN -0.064 nan 8.380 nan 0.000 0.530 34 L N -0.543 120.724 121.223 0.074 0.000 2.156 34 L HA 0.029 4.374 4.340 0.009 0.000 0.208 34 L C 0.914 177.882 176.870 0.163 0.000 1.095 34 L CA 1.011 55.956 54.840 0.175 0.000 0.770 34 L CB -0.388 41.760 42.059 0.148 0.000 0.914 34 L HN 0.626 nan 8.230 nan 0.000 0.439 35 D N 0.537 120.994 120.400 0.095 0.000 2.117 35 D HA -0.145 4.500 4.640 0.009 0.000 0.198 35 D C 2.232 178.643 176.300 0.185 0.000 0.982 35 D CA 1.507 55.587 54.000 0.133 0.000 0.828 35 D CB 0.127 40.964 40.800 0.062 0.000 0.967 35 D HN 0.308 nan 8.370 nan 0.000 0.464 36 A N 0.954 123.824 122.820 0.083 0.000 1.930 36 A HA -0.133 4.193 4.320 0.009 0.000 0.217 36 A C 2.161 179.895 177.584 0.251 0.000 1.175 36 A CA 0.919 52.999 52.037 0.072 0.000 0.627 36 A CB -0.543 18.328 19.000 -0.215 0.000 0.815 36 A HN 0.239 nan 8.150 nan 0.000 0.443 37 L N -1.071 120.345 121.223 0.322 0.000 2.109 37 L HA -0.045 4.300 4.340 0.009 0.000 0.207 37 L C 2.180 179.158 176.870 0.181 0.000 1.086 37 L CA 1.716 56.750 54.840 0.323 0.000 0.760 37 L CB -0.731 41.529 42.059 0.334 0.000 0.910 37 L HN 0.672 nan 8.230 nan 0.000 0.437 38 W N 0.701 122.028 121.300 0.045 0.000 2.333 38 W HA -0.324 4.340 4.660 0.006 0.000 0.316 38 W C 2.055 178.605 176.519 0.051 0.000 1.215 38 W CA 2.015 59.372 57.345 0.021 0.000 1.278 38 W CB -0.295 29.184 29.460 0.032 0.000 1.154 38 W HN 0.434 nan 8.180 nan 0.000 0.486 39 D N 0.285 120.678 120.400 -0.011 0.000 2.097 39 D HA -0.173 4.473 4.640 0.009 0.000 0.195 39 D C 2.369 178.652 176.300 -0.028 0.000 0.989 39 D CA 2.518 56.478 54.000 -0.066 0.000 0.827 39 D CB -0.503 40.357 40.800 0.099 0.000 0.966 39 D HN 0.068 nan 8.370 nan 0.000 0.456 40 A N -0.221 122.627 122.820 0.047 0.000 1.908 40 A HA -0.129 4.196 4.320 0.009 0.000 0.218 40 A C 2.082 179.666 177.584 0.000 0.000 1.181 40 A CA 1.132 53.201 52.037 0.054 0.000 0.627 40 A CB -0.703 18.288 19.000 -0.014 0.000 0.818 40 A HN 0.340 nan 8.150 nan 0.000 0.445 41 L N -0.070 121.092 121.223 -0.101 0.000 2.131 41 L HA -0.057 4.289 4.340 0.009 0.000 0.206 41 L C 2.786 179.582 176.870 -0.123 0.000 1.087 41 L CA 2.443 57.215 54.840 -0.113 0.000 0.767 41 L CB -0.968 40.964 42.059 -0.212 0.000 0.917 41 L HN 0.636 nan 8.230 nan 0.000 0.441 42 T N -4.863 109.479 114.554 -0.353 0.000 3.067 42 T HA 0.172 4.528 4.350 0.009 0.000 0.257 42 T C 1.250 175.876 174.700 -0.123 0.000 1.105 42 T CA 0.598 62.502 62.100 -0.327 0.000 1.104 42 T CB 0.026 68.454 68.868 -0.734 0.000 0.925 42 T HN 0.269 nan 8.240 nan 0.000 0.498 43 G N -0.799 107.967 108.800 -0.057 0.000 4.683 43 G HA2 0.399 4.364 3.960 0.009 0.000 0.273 43 G HA3 0.399 4.364 3.960 0.009 0.000 0.273 43 G C 0.050 175.032 174.900 0.136 0.000 1.065 43 G CA -0.424 44.695 45.100 0.031 0.000 0.837 43 G HN 0.381 nan 8.290 nan 0.000 0.526 44 W N -0.014 121.226 121.300 -0.099 0.000 4.104 44 W HA 0.212 4.875 4.660 0.006 0.000 0.160 44 W C -0.971 175.443 176.519 -0.176 0.000 0.955 44 W CA 0.251 57.533 57.345 -0.104 0.000 1.538 44 W CB 0.420 29.823 29.460 -0.095 0.000 0.551 44 W HN -0.109 nan 8.180 nan 0.000 0.972 45 V N 3.255 123.131 119.914 -0.064 0.000 2.686 45 V HA 0.037 4.162 4.120 0.009 0.000 0.295 45 V C 0.387 176.137 176.094 -0.574 0.000 1.055 45 V CA 0.434 62.586 62.300 -0.247 0.000 1.050 45 V CB 1.229 32.933 31.823 -0.199 0.000 0.984 45 V HN 0.030 nan 8.190 nan 0.000 0.482 46 E N 3.080 123.014 120.200 -0.443 0.000 2.373 46 E HA 0.216 4.571 4.350 0.009 0.000 0.267 46 E C -1.595 174.678 176.600 -0.545 0.000 1.032 46 E CA -0.274 55.882 56.400 -0.408 0.000 0.889 46 E CB 0.576 30.150 29.700 -0.210 0.000 0.984 46 E HN 0.545 nan 8.360 nan 0.000 0.425 47 Y N 2.948 123.237 120.300 -0.019 0.000 2.524 47 Y HA 0.334 4.886 4.550 0.004 0.000 0.344 47 Y C -1.753 174.143 175.900 -0.007 0.000 1.012 47 Y CA -2.732 55.365 58.100 -0.005 0.000 1.068 47 Y CB 1.042 39.497 38.460 -0.007 0.000 1.249 47 Y HN 0.520 nan 8.280 nan 0.000 0.468 48 P HA 0.138 nan 4.420 nan 0.000 0.268 48 P C -1.075 176.351 177.300 0.211 0.000 1.205 48 P CA -0.037 63.192 63.100 0.216 0.000 0.771 48 P CB 1.348 33.112 31.700 0.107 0.000 0.858 49 L N 3.401 124.798 121.223 0.290 0.000 2.341 49 L HA 0.515 4.861 4.340 0.009 0.000 0.278 49 L C -0.716 176.247 176.870 0.155 0.000 1.005 49 L CA -1.068 53.907 54.840 0.226 0.000 0.818 49 L CB 2.025 44.303 42.059 0.366 0.000 1.259 49 L HN 0.246 nan 8.230 nan 0.000 0.418 50 V N 6.551 126.520 119.914 0.092 0.000 2.483 50 V HA 0.492 4.617 4.120 0.009 0.000 0.297 50 V C -1.438 174.671 176.094 0.025 0.000 1.027 50 V CA -0.571 61.763 62.300 0.057 0.000 0.855 50 V CB 1.914 33.760 31.823 0.038 0.000 0.995 50 V HN 0.667 nan 8.190 nan 0.000 0.424 51 L N 5.510 126.731 121.223 -0.003 0.000 2.280 51 L HA 0.627 4.972 4.340 0.009 0.000 0.287 51 L C -0.138 176.708 176.870 -0.041 0.000 1.023 51 L CA 0.230 55.024 54.840 -0.076 0.000 0.819 51 L CB 1.435 43.354 42.059 -0.233 0.000 1.212 51 L HN 0.870 nan 8.230 nan 0.000 0.420 52 E N 5.157 125.341 120.200 -0.027 0.000 2.055 52 E HA 0.093 4.448 4.350 0.009 0.000 0.274 52 E C -1.663 174.990 176.600 0.088 0.000 0.949 52 E CA -0.594 55.824 56.400 0.030 0.000 0.775 52 E CB 0.638 30.350 29.700 0.020 0.000 1.097 52 E HN 0.606 nan 8.360 nan 0.000 0.404 53 W N 6.889 128.169 121.300 -0.032 0.000 2.288 53 W HA 0.281 4.936 4.660 -0.009 0.000 0.325 53 W C -0.579 175.972 176.519 0.054 0.000 1.019 53 W CA -1.116 56.242 57.345 0.021 0.000 1.403 53 W CB 0.379 29.890 29.460 0.085 0.000 1.226 53 W HN 0.509 nan 8.180 nan 0.000 0.391 54 R N 4.505 125.209 120.500 0.340 0.000 2.390 54 R HA 0.180 4.526 4.340 0.009 0.000 0.291 54 R C 0.110 176.571 176.300 0.269 0.000 1.070 54 R CA -0.328 55.905 56.100 0.222 0.000 1.014 54 R CB 0.651 31.026 30.300 0.124 0.000 1.007 54 R HN 0.306 nan 8.270 nan 0.000 0.466 55 Q N 0.546 120.451 119.800 0.175 0.000 2.493 55 Q HA -0.217 4.128 4.340 0.009 0.000 0.278 55 Q C 0.092 176.158 176.000 0.110 0.000 1.198 55 Q CA 0.418 56.298 55.803 0.128 0.000 0.880 55 Q CB -2.283 26.517 28.738 0.103 0.000 1.260 55 Q HN 0.764 nan 8.270 nan 0.000 0.470 56 F N 0.937 120.832 119.950 -0.092 0.000 2.161 56 F HA -0.226 4.307 4.527 0.010 0.000 0.300 56 F C 1.953 177.640 175.800 -0.188 0.000 1.089 56 F CA 2.145 59.961 58.000 -0.308 0.000 1.282 56 F CB 0.324 39.016 39.000 -0.513 0.000 1.010 56 F HN 0.203 nan 8.300 nan 0.000 0.485 57 E N -0.131 120.100 120.200 0.051 0.000 2.204 57 E HA -0.184 4.171 4.350 0.009 0.000 0.194 57 E C 2.212 178.775 176.600 -0.060 0.000 0.989 57 E CA 0.709 57.111 56.400 0.004 0.000 0.824 57 E CB -0.250 29.474 29.700 0.039 0.000 0.756 57 E HN 0.573 nan 8.360 nan 0.000 0.477 58 Q N 0.206 119.980 119.800 -0.044 0.000 2.050 58 Q HA -0.113 4.232 4.340 0.009 0.000 0.202 58 Q C 2.311 178.265 176.000 -0.076 0.000 0.980 58 Q CA 0.972 56.752 55.803 -0.037 0.000 0.840 58 Q CB -0.422 28.312 28.738 -0.005 0.000 0.898 58 Q HN 0.108 nan 8.270 nan 0.000 0.424 59 S N 0.543 116.170 115.700 -0.121 0.000 2.372 59 S HA -0.213 4.262 4.470 0.009 0.000 0.227 59 S C 1.888 176.357 174.600 -0.220 0.000 1.044 59 S CA 1.607 59.719 58.200 -0.148 0.000 1.050 59 S CB -0.035 63.052 63.200 -0.188 0.000 0.901 59 S HN 0.251 nan 8.310 nan 0.000 0.447 60 K N 0.185 120.372 120.400 -0.356 0.000 1.991 60 K HA -0.223 4.102 4.320 0.009 0.000 0.212 60 K C 2.427 178.961 176.600 -0.110 0.000 1.049 60 K CA 2.020 58.152 56.287 -0.257 0.000 0.932 60 K CB -0.288 32.083 32.500 -0.215 0.000 0.717 60 K HN 0.597 nan 8.250 nan 0.000 0.441 61 Q N 0.378 120.134 119.800 -0.075 0.000 2.096 61 Q HA -0.189 4.157 4.340 0.009 0.000 0.204 61 Q C 1.948 177.931 176.000 -0.028 0.000 0.982 61 Q CA 1.377 57.157 55.803 -0.037 0.000 0.850 61 Q CB -0.387 28.336 28.738 -0.025 0.000 0.901 61 Q HN 0.111 nan 8.270 nan 0.000 0.422 62 L N 0.601 121.805 121.223 -0.032 0.000 2.046 62 L HA -0.088 4.258 4.340 0.009 0.000 0.208 62 L C 1.720 178.583 176.870 -0.012 0.000 1.077 62 L CA 1.852 56.681 54.840 -0.018 0.000 0.747 62 L CB -0.792 41.257 42.059 -0.016 0.000 0.896 62 L HN 0.286 nan 8.230 nan 0.000 0.432 63 T N -1.096 113.445 114.554 -0.022 0.000 3.278 63 T HA 0.079 4.434 4.350 0.009 0.000 0.251 63 T C 0.401 175.100 174.700 -0.002 0.000 1.039 63 T CA -0.168 61.928 62.100 -0.006 0.000 0.935 63 T CB -0.384 68.478 68.868 -0.009 0.000 1.034 63 T HN 0.308 nan 8.240 nan 0.000 0.575 64 E N 2.208 122.404 120.200 -0.006 0.000 2.294 64 E HA -0.277 4.079 4.350 0.009 0.000 0.228 64 E C 0.107 176.709 176.600 0.004 0.000 1.253 64 E CA 0.156 56.557 56.400 0.001 0.000 0.716 64 E CB -1.546 28.160 29.700 0.010 0.000 1.184 64 E HN 0.561 nan 8.360 nan 0.000 0.374 65 N N -3.036 115.657 118.700 -0.011 0.000 2.708 65 N HA -0.250 4.495 4.740 0.009 0.000 0.251 65 N C 0.996 176.516 175.510 0.016 0.000 1.123 65 N CA 0.598 53.641 53.050 -0.011 0.000 0.739 65 N CB -1.074 37.416 38.487 0.005 0.000 1.113 65 N HN 0.554 nan 8.380 nan 0.000 0.561 66 G N 0.057 108.871 108.800 0.024 0.000 2.511 66 G HA2 0.134 4.100 3.960 0.009 0.000 0.217 66 G HA3 0.134 4.100 3.960 0.009 0.000 0.217 66 G C 1.544 176.494 174.900 0.083 0.000 1.133 66 G CA 0.889 46.025 45.100 0.060 0.000 0.792 66 G HN 0.486 nan 8.290 nan 0.000 0.539 67 A N 0.841 123.678 122.820 0.028 0.000 2.076 67 A HA -0.029 4.296 4.320 0.009 0.000 0.220 67 A C 2.083 179.763 177.584 0.160 0.000 1.160 67 A CA 2.117 54.189 52.037 0.057 0.000 0.653 67 A CB -0.238 18.589 19.000 -0.288 0.000 0.801 67 A HN 0.392 nan 8.150 nan 0.000 0.455 68 E N 0.952 121.250 120.200 0.164 0.000 2.047 68 E HA -0.133 4.222 4.350 0.009 0.000 0.191 68 E C 2.195 178.931 176.600 0.227 0.000 0.987 68 E CA 1.860 58.430 56.400 0.284 0.000 0.799 68 E CB -0.341 29.471 29.700 0.186 0.000 0.752 68 E HN 0.631 nan 8.360 nan 0.000 0.449 69 S N 0.044 115.852 115.700 0.180 0.000 2.402 69 S HA -0.148 4.327 4.470 0.009 0.000 0.229 69 S C 2.188 176.932 174.600 0.241 0.000 1.021 69 S CA 1.038 59.340 58.200 0.170 0.000 0.974 69 S CB -0.717 62.558 63.200 0.125 0.000 0.800 69 S HN 0.294 nan 8.310 nan 0.000 0.484 70 V N 0.782 120.884 119.914 0.313 0.000 2.809 70 V HA 0.095 4.220 4.120 0.009 0.000 0.256 70 V C 1.967 178.425 176.094 0.607 0.000 1.080 70 V CA 1.095 63.642 62.300 0.413 0.000 1.102 70 V CB -0.553 31.495 31.823 0.375 0.000 0.705 70 V HN 0.399 nan 8.190 nan 0.000 0.475 71 L N 0.510 122.078 121.223 0.574 0.000 2.093 71 L HA -0.039 4.307 4.340 0.009 0.000 0.208 71 L C 2.477 179.575 176.870 0.379 0.000 1.085 71 L CA 2.334 57.485 54.840 0.518 0.000 0.755 71 L CB -0.892 41.284 42.059 0.196 0.000 0.904 71 L HN 0.432 nan 8.230 nan 0.000 0.435 72 Q N -0.784 119.177 119.800 0.268 0.000 2.170 72 Q HA -0.120 4.226 4.340 0.009 0.000 0.203 72 Q C 2.089 178.220 176.000 0.219 0.000 0.976 72 Q CA 1.950 57.864 55.803 0.187 0.000 0.858 72 Q CB -0.382 28.431 28.738 0.124 0.000 0.907 72 Q HN 0.456 nan 8.270 nan 0.000 0.433 73 V N -0.188 119.886 119.914 0.265 0.000 2.358 73 V HA -0.195 3.930 4.120 0.009 0.000 0.246 73 V C 1.740 177.995 176.094 0.268 0.000 1.047 73 V CA 1.567 64.013 62.300 0.242 0.000 1.035 73 V CB -0.624 31.326 31.823 0.212 0.000 0.658 73 V HN 0.286 nan 8.190 nan 0.000 0.452 74 F N 0.488 120.593 119.950 0.260 0.000 2.171 74 F HA -0.142 4.399 4.527 0.023 0.000 0.300 74 F C 2.598 178.506 175.800 0.180 0.000 1.090 74 F CA 1.577 59.710 58.000 0.221 0.000 1.293 74 F CB -0.436 38.690 39.000 0.210 0.000 1.013 74 F HN -0.004 nan 8.300 nan 0.000 0.486 75 R N 0.163 120.871 120.500 0.348 0.000 2.081 75 R HA -0.148 4.197 4.340 0.009 0.000 0.235 75 R C 2.082 178.492 176.300 0.185 0.000 1.131 75 R CA 1.551 57.777 56.100 0.210 0.000 0.960 75 R CB -0.501 29.883 30.300 0.140 0.000 0.856 75 R HN 0.374 nan 8.270 nan 0.000 0.436 76 E N 0.477 120.800 120.200 0.204 0.000 2.077 76 E HA -0.192 4.164 4.350 0.009 0.000 0.193 76 E C 2.065 178.871 176.600 0.344 0.000 0.989 76 E CA 1.184 57.709 56.400 0.209 0.000 0.800 76 E CB -0.097 29.681 29.700 0.129 0.000 0.746 76 E HN 0.355 nan 8.360 nan 0.000 0.452 77 A N 1.664 124.743 122.820 0.431 0.000 1.902 77 A HA -0.250 4.075 4.320 0.009 0.000 0.217 77 A C 2.060 179.717 177.584 0.121 0.000 1.181 77 A CA 1.745 53.946 52.037 0.273 0.000 0.623 77 A CB -0.401 18.666 19.000 0.111 0.000 0.818 77 A HN 0.075 nan 8.150 nan 0.000 0.443 78 K N -0.406 120.070 120.400 0.127 0.000 2.057 78 K HA -0.064 4.262 4.320 0.009 0.000 0.207 78 K C 2.072 178.704 176.600 0.053 0.000 1.049 78 K CA 1.156 57.480 56.287 0.061 0.000 0.931 78 K CB -0.304 32.252 32.500 0.093 0.000 0.714 78 K HN 0.373 nan 8.250 nan 0.000 0.440 79 A N 1.201 124.074 122.820 0.088 0.000 2.015 79 A HA -0.109 4.217 4.320 0.009 0.000 0.219 79 A C 1.573 179.201 177.584 0.073 0.000 1.163 79 A CA 1.234 53.313 52.037 0.071 0.000 0.646 79 A CB -0.228 18.819 19.000 0.078 0.000 0.806 79 A HN 0.326 nan 8.150 nan 0.000 0.448 80 E N -1.297 118.967 120.200 0.107 0.000 2.482 80 E HA 0.108 4.464 4.350 0.009 0.000 0.196 80 E C 1.286 177.901 176.600 0.025 0.000 1.047 80 E CA 0.794 57.252 56.400 0.096 0.000 0.869 80 E CB 0.016 29.809 29.700 0.155 0.000 0.836 80 E HN 0.791 nan 8.360 nan 0.000 0.520 81 G N 0.636 109.427 108.800 -0.015 0.000 2.229 81 G HA2 -0.194 3.771 3.960 0.009 0.000 0.189 81 G HA3 -0.194 3.771 3.960 0.009 0.000 0.189 81 G C 0.504 175.309 174.900 -0.158 0.000 1.000 81 G CA -0.093 44.971 45.100 -0.060 0.000 0.663 81 G HN 0.466 nan 8.290 nan 0.000 0.493 82 A N 0.483 123.168 122.820 -0.225 0.000 2.498 82 A HA 0.450 4.775 4.320 0.009 0.000 0.239 82 A C 0.374 177.620 177.584 -0.563 0.000 1.068 82 A CA 0.785 52.487 52.037 -0.558 0.000 0.766 82 A CB 0.301 19.049 19.000 -0.420 0.000 1.003 82 A HN 0.297 nan 8.150 nan 0.000 0.497 83 D N 2.303 122.180 120.400 -0.872 0.000 2.522 83 D HA 0.389 5.035 4.640 0.009 0.000 0.218 83 D C -0.646 175.560 176.300 -0.157 0.000 1.149 83 D CA 0.242 54.033 54.000 -0.347 0.000 0.981 83 D CB -0.415 40.274 40.800 -0.185 0.000 1.041 83 D HN 0.388 nan 8.370 nan 0.000 0.518 84 I N 1.454 121.986 120.570 -0.063 0.000 2.465 84 I HA 0.203 4.379 4.170 0.009 0.000 0.291 84 I C 0.124 176.283 176.117 0.070 0.000 1.014 84 I CA -0.661 60.695 61.300 0.093 0.000 1.093 84 I CB 2.373 40.487 38.000 0.190 0.000 1.267 84 I HN -0.096 nan 8.210 nan 0.000 0.431 85 T N 6.839 121.436 114.554 0.072 0.000 2.770 85 T HA 0.584 4.939 4.350 0.009 0.000 0.283 85 T C -0.172 174.552 174.700 0.040 0.000 0.988 85 T CA -0.280 61.847 62.100 0.045 0.000 0.957 85 T CB 0.781 69.670 68.868 0.034 0.000 0.930 85 T HN 0.251 nan 8.240 nan 0.000 0.443 86 I N 4.103 124.691 120.570 0.030 0.000 2.359 86 I HA 0.457 4.632 4.170 0.009 0.000 0.294 86 I C -0.245 175.876 176.117 0.007 0.000 0.987 86 I CA -0.620 60.687 61.300 0.011 0.000 1.225 86 I CB 1.251 39.260 38.000 0.016 0.000 1.366 86 I HN 0.484 nan 8.210 nan 0.000 0.466 87 I N 7.201 127.781 120.570 0.016 0.000 2.437 87 I HA 0.195 4.371 4.170 0.009 0.000 0.279 87 I C -0.866 175.273 176.117 0.036 0.000 1.028 87 I CA -0.674 60.637 61.300 0.017 0.000 1.142 87 I CB 1.267 39.280 38.000 0.022 0.000 1.266 87 I HN 0.275 nan 8.210 nan 0.000 0.461 88 L N 5.809 127.030 121.223 -0.003 0.000 2.356 88 L HA 0.320 4.666 4.340 0.009 0.000 0.282 88 L C 0.567 177.439 176.870 0.004 0.000 1.132 88 L CA 0.560 55.386 54.840 -0.022 0.000 0.923 88 L CB -0.068 41.913 42.059 -0.131 0.000 1.278 88 L HN 0.503 nan 8.230 nan 0.000 0.436 89 S N 0.000 115.732 115.700 0.053 0.000 2.498 89 S HA 0.000 4.475 4.470 0.009 0.000 0.327 89 S CA 0.000 58.229 58.200 0.048 0.000 1.107 89 S CB 0.000 63.236 63.200 0.060 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517