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 1r7s_1_C DATA FIRST_RESID 1 DATA SEQUENCE SKVVYVSHDG TRRELDVADG VSLMQAAVSN GIYDIVGDCG GSASCATCHV DATA SEQUENCE YVNEAFTDKV PAANEREIGM LEGVTAELKP NSRLCCQIIM TPELDGIVVD DATA SEQUENCE VPDRQW 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.024 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 2 K N 1.653 122.033 120.400 -0.033 0.000 2.379 2 K HA 0.506 4.826 4.320 -0.001 0.000 0.284 2 K C -1.181 175.351 176.600 -0.114 0.000 1.044 2 K CA -0.084 56.172 56.287 -0.052 0.000 0.974 2 K CB 0.238 32.714 32.500 -0.040 0.000 0.962 2 K HN 0.410 nan 8.250 nan 0.000 0.474 3 V N 4.930 124.772 119.914 -0.120 0.000 2.638 3 V HA 0.315 4.434 4.120 -0.001 0.000 0.306 3 V C -0.794 175.155 176.094 -0.242 0.000 1.052 3 V CA -1.003 61.142 62.300 -0.257 0.000 0.885 3 V CB 1.943 33.597 31.823 -0.283 0.000 0.999 3 V HN 0.552 nan 8.190 nan 0.000 0.424 4 V N 4.993 124.700 119.914 -0.345 0.000 2.417 4 V HA 0.501 4.620 4.120 -0.001 0.000 0.291 4 V C -1.233 174.678 176.094 -0.305 0.000 1.024 4 V CA -0.691 61.488 62.300 -0.202 0.000 0.861 4 V CB 1.573 33.318 31.823 -0.130 0.000 0.985 4 V HN 0.761 nan 8.190 nan 0.000 0.436 5 Y N 3.348 123.606 120.300 -0.069 0.000 2.334 5 Y HA 0.587 5.137 4.550 -0.001 0.000 0.336 5 Y C 0.046 175.922 175.900 -0.041 0.000 0.960 5 Y CA -0.924 57.140 58.100 -0.060 0.000 1.164 5 Y CB 1.807 40.228 38.460 -0.066 0.000 1.155 5 Y HN 0.359 nan 8.280 nan 0.000 0.478 6 V N 3.673 123.641 119.914 0.090 0.000 2.347 6 V HA 0.350 4.469 4.120 -0.001 0.000 0.280 6 V C 0.208 176.347 176.094 0.076 0.000 1.021 6 V CA -0.833 61.504 62.300 0.061 0.000 0.847 6 V CB 1.126 32.968 31.823 0.032 0.000 0.990 6 V HN 0.877 nan 8.190 nan 0.000 0.444 7 S N 3.918 119.659 115.700 0.068 0.000 2.624 7 S HA 0.144 4.613 4.470 -0.001 0.000 0.263 7 S C 1.347 176.004 174.600 0.095 0.000 1.287 7 S CA 0.035 58.285 58.200 0.084 0.000 0.990 7 S CB 0.495 63.737 63.200 0.070 0.000 0.950 7 S HN 0.853 nan 8.310 nan 0.000 0.561 8 H N 1.227 120.324 119.070 0.044 0.000 2.394 8 H HA -0.174 4.382 4.556 -0.001 0.000 0.297 8 H C 1.151 176.503 175.328 0.040 0.000 1.113 8 H CA 2.439 58.518 56.048 0.052 0.000 1.277 8 H CB -0.386 29.408 29.762 0.053 0.000 1.370 8 H HN 0.900 nan 8.280 nan 0.000 0.506 9 D N -1.332 119.047 120.400 -0.033 0.000 2.349 9 D HA 0.080 4.719 4.640 -0.001 0.000 0.224 9 D C 1.531 177.794 176.300 -0.062 0.000 1.029 9 D CA 0.884 54.840 54.000 -0.074 0.000 0.879 9 D CB -0.316 40.498 40.800 0.025 0.000 0.906 9 D HN 0.568 nan 8.370 nan 0.000 0.528 10 G N -0.735 108.036 108.800 -0.049 0.000 2.175 10 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.244 10 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.244 10 G C 0.425 175.323 174.900 -0.003 0.000 0.982 10 G CA 0.216 45.300 45.100 -0.028 0.000 0.641 10 G HN 0.456 nan 8.290 nan 0.000 0.527 11 T N 1.926 116.485 114.554 0.009 0.000 2.916 11 T HA 0.484 4.833 4.350 -0.001 0.000 0.303 11 T C 0.636 175.349 174.700 0.022 0.000 1.025 11 T CA 0.261 62.370 62.100 0.015 0.000 1.142 11 T CB 0.676 69.555 68.868 0.019 0.000 0.947 11 T HN 0.487 nan 8.240 nan 0.000 0.544 12 R N 1.944 122.456 120.500 0.019 0.000 2.445 12 R HA 0.658 4.997 4.340 -0.001 0.000 0.308 12 R C -0.252 176.067 176.300 0.032 0.000 0.961 12 R CA -1.037 55.080 56.100 0.029 0.000 0.862 12 R CB 1.505 31.815 30.300 0.017 0.000 1.144 12 R HN 0.426 nan 8.270 nan 0.000 0.447 13 R N 1.488 122.024 120.500 0.061 0.000 2.561 13 R HA 0.219 4.558 4.340 -0.001 0.000 0.297 13 R C -1.257 175.106 176.300 0.105 0.000 0.969 13 R CA -0.540 55.594 56.100 0.055 0.000 0.879 13 R CB 1.566 31.878 30.300 0.020 0.000 1.178 13 R HN 0.703 nan 8.270 nan 0.000 0.445 14 E N 5.415 125.652 120.200 0.061 0.000 2.171 14 E HA 0.392 4.741 4.350 -0.001 0.000 0.271 14 E C -1.184 175.455 176.600 0.065 0.000 0.916 14 E CA -0.664 55.773 56.400 0.060 0.000 0.774 14 E CB 1.028 30.738 29.700 0.017 0.000 1.128 14 E HN 0.582 nan 8.360 nan 0.000 0.403 15 L N 2.863 124.145 121.223 0.098 0.000 2.341 15 L HA 0.421 4.760 4.340 -0.001 0.000 0.267 15 L C -0.650 176.245 176.870 0.042 0.000 1.009 15 L CA -1.127 53.758 54.840 0.076 0.000 0.819 15 L CB 2.030 44.171 42.059 0.135 0.000 1.323 15 L HN 0.600 nan 8.230 nan 0.000 0.425 16 D N 1.012 121.426 120.400 0.023 0.000 2.373 16 D HA 0.429 5.069 4.640 -0.001 0.000 0.227 16 D C -1.118 175.191 176.300 0.014 0.000 1.091 16 D CA -0.187 53.819 54.000 0.010 0.000 0.840 16 D CB 1.440 42.242 40.800 0.004 0.000 1.060 16 D HN 0.079 nan 8.370 nan 0.000 0.502 17 V N 3.479 123.400 119.914 0.011 0.000 2.398 17 V HA 0.650 4.769 4.120 -0.001 0.000 0.286 17 V C 0.675 176.771 176.094 0.004 0.000 1.026 17 V CA -1.047 61.262 62.300 0.014 0.000 0.868 17 V CB 1.171 33.007 31.823 0.022 0.000 0.982 17 V HN 0.787 nan 8.190 nan 0.000 0.443 18 A N 3.638 126.462 122.820 0.005 0.000 2.425 18 A HA 0.327 4.646 4.320 -0.001 0.000 0.242 18 A C 0.133 177.719 177.584 0.003 0.000 1.077 18 A CA -0.413 51.626 52.037 0.003 0.000 0.781 18 A CB -0.009 18.993 19.000 0.003 0.000 1.020 18 A HN 0.827 nan 8.150 nan 0.000 0.494 19 D N 0.490 120.892 120.400 0.002 0.000 2.488 19 D HA 0.368 5.007 4.640 -0.001 0.000 0.238 19 D C 1.328 177.629 176.300 0.003 0.000 1.138 19 D CA 1.943 55.944 54.000 0.002 0.000 0.873 19 D CB 0.625 41.427 40.800 0.003 0.000 1.183 19 D HN 1.104 nan 8.370 nan 0.000 0.458 20 G N 0.893 109.695 108.800 0.003 0.000 2.217 20 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.246 20 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.246 20 G C 0.301 175.204 174.900 0.005 0.000 0.990 20 G CA 0.127 45.229 45.100 0.004 0.000 0.627 20 G HN 0.523 nan 8.290 nan 0.000 0.522 21 V N 2.524 122.441 119.914 0.006 0.000 2.498 21 V HA 0.595 4.714 4.120 -0.001 0.000 0.279 21 V C 1.201 177.302 176.094 0.011 0.000 1.048 21 V CA 0.070 62.375 62.300 0.008 0.000 0.967 21 V CB 1.507 33.336 31.823 0.010 0.000 0.988 21 V HN 0.971 nan 8.190 nan 0.000 0.473 22 S N 5.336 121.044 115.700 0.013 0.000 2.593 22 S HA 0.321 4.790 4.470 -0.001 0.000 0.269 22 S C 1.017 175.639 174.600 0.036 0.000 1.334 22 S CA -0.598 57.612 58.200 0.016 0.000 1.015 22 S CB 0.616 63.823 63.200 0.012 0.000 0.912 22 S HN 0.526 nan 8.310 nan 0.000 0.541 23 L N 1.208 122.457 121.223 0.044 0.000 2.191 23 L HA -0.097 4.243 4.340 -0.001 0.000 0.212 23 L C 2.699 179.660 176.870 0.152 0.000 1.103 23 L CA 1.069 55.978 54.840 0.115 0.000 0.769 23 L CB -0.677 41.415 42.059 0.055 0.000 0.908 23 L HN 0.767 nan 8.230 nan 0.000 0.438 24 M N 0.268 119.908 119.600 0.068 0.000 2.099 24 M HA -0.227 4.253 4.480 -0.001 0.000 0.262 24 M C 2.207 178.507 176.300 0.000 0.000 1.067 24 M CA 1.934 57.251 55.300 0.027 0.000 1.124 24 M CB -0.438 32.164 32.600 0.003 0.000 1.353 24 M HN 0.197 nan 8.290 nan 0.000 0.410 25 Q N 0.450 120.255 119.800 0.008 0.000 2.084 25 Q HA -0.050 4.290 4.340 -0.001 0.000 0.202 25 Q C 1.970 177.961 176.000 -0.015 0.000 0.978 25 Q CA 2.804 58.605 55.803 -0.003 0.000 0.844 25 Q CB -0.713 28.027 28.738 0.003 0.000 0.898 25 Q HN 0.601 nan 8.270 nan 0.000 0.426 26 A N 0.096 122.921 122.820 0.008 0.000 1.902 26 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 26 A C 2.269 179.787 177.584 -0.110 0.000 1.181 26 A CA 1.972 54.006 52.037 -0.005 0.000 0.623 26 A CB -1.137 17.910 19.000 0.079 0.000 0.818 26 A HN 0.495 nan 8.150 nan 0.000 0.443 27 A N -0.657 122.049 122.820 -0.190 0.000 1.877 27 A HA -0.004 4.315 4.320 -0.001 0.000 0.216 27 A C 2.219 179.645 177.584 -0.263 0.000 1.186 27 A CA 1.790 53.569 52.037 -0.429 0.000 0.620 27 A CB -0.940 17.756 19.000 -0.506 0.000 0.822 27 A HN 0.398 nan 8.150 nan 0.000 0.443 28 V N -0.178 119.651 119.914 -0.140 0.000 2.427 28 V HA -0.178 3.941 4.120 -0.001 0.000 0.248 28 V C 2.682 178.738 176.094 -0.063 0.000 1.051 28 V CA 2.207 64.464 62.300 -0.073 0.000 1.048 28 V CB -0.553 31.256 31.823 -0.024 0.000 0.666 28 V HN 0.542 nan 8.190 nan 0.000 0.456 29 S N 0.195 115.853 115.700 -0.069 0.000 2.453 29 S HA -0.053 4.416 4.470 -0.001 0.000 0.231 29 S C 1.467 176.018 174.600 -0.082 0.000 1.005 29 S CA 0.799 58.969 58.200 -0.051 0.000 0.949 29 S CB -0.233 62.943 63.200 -0.039 0.000 0.774 29 S HN 0.628 nan 8.310 nan 0.000 0.510 30 N N 0.404 119.017 118.700 -0.144 0.000 2.238 30 N HA 0.173 4.912 4.740 -0.001 0.000 0.222 30 N C 0.740 176.077 175.510 -0.289 0.000 1.133 30 N CA 0.454 53.396 53.050 -0.180 0.000 0.854 30 N CB 0.979 39.365 38.487 -0.168 0.000 1.041 30 N HN 0.417 nan 8.380 nan 0.000 0.510 31 G N 1.622 110.197 108.800 -0.375 0.000 2.221 31 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.265 31 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.265 31 G C 0.070 174.356 174.900 -1.023 0.000 1.041 31 G CA -0.229 44.353 45.100 -0.864 0.000 0.807 31 G HN 0.394 nan 8.290 nan 0.000 0.502 32 I N 1.122 121.328 120.570 -0.605 0.000 2.241 32 I HA 0.199 4.368 4.170 -0.001 0.000 0.294 32 I C 1.256 177.205 176.117 -0.279 0.000 1.145 32 I CA -0.861 60.174 61.300 -0.443 0.000 1.261 32 I CB 0.067 37.764 38.000 -0.504 0.000 1.475 32 I HN 0.121 nan 8.210 nan 0.000 0.533 33 Y N 2.430 122.685 120.300 -0.075 0.000 2.574 33 Y HA -0.185 4.364 4.550 -0.001 0.000 0.294 33 Y C 2.067 177.945 175.900 -0.036 0.000 1.142 33 Y CA 0.417 58.492 58.100 -0.043 0.000 1.314 33 Y CB -0.663 37.788 38.460 -0.015 0.000 0.991 33 Y HN 0.605 nan 8.280 nan 0.000 0.555 34 D N -0.472 119.975 120.400 0.079 0.000 2.349 34 D HA 0.000 4.639 4.640 -0.001 0.000 0.224 34 D C 0.201 176.487 176.300 -0.023 0.000 1.029 34 D CA 0.405 54.426 54.000 0.035 0.000 0.879 34 D CB -0.197 40.623 40.800 0.033 0.000 0.906 34 D HN 0.247 nan 8.370 nan 0.000 0.528 35 I N 0.845 121.392 120.570 -0.039 0.000 2.355 35 I HA 0.073 4.242 4.170 -0.001 0.000 0.288 35 I C 0.873 176.957 176.117 -0.054 0.000 0.999 35 I CA -0.702 60.556 61.300 -0.070 0.000 1.163 35 I CB 2.524 40.474 38.000 -0.082 0.000 1.316 35 I HN -0.300 nan 8.210 nan 0.000 0.454 36 V N 4.323 124.171 119.914 -0.111 0.000 2.492 36 V HA 0.110 4.229 4.120 -0.001 0.000 0.241 36 V C 1.589 177.638 176.094 -0.075 0.000 1.041 36 V CA 1.002 63.245 62.300 -0.095 0.000 1.057 36 V CB -0.553 31.107 31.823 -0.273 0.000 0.711 36 V HN 1.100 nan 8.190 nan 0.000 0.468 37 G N 1.148 109.875 108.800 -0.123 0.000 2.273 37 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.280 37 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.280 37 G C 0.466 175.338 174.900 -0.047 0.000 1.047 37 G CA 0.957 46.012 45.100 -0.076 0.000 0.869 37 G HN 0.551 nan 8.290 nan 0.000 0.502 38 D N -0.716 119.639 120.400 -0.076 0.000 2.133 38 D HA -0.194 4.445 4.640 -0.001 0.000 0.195 38 D C 2.665 178.990 176.300 0.042 0.000 0.997 38 D CA 2.432 56.450 54.000 0.030 0.000 0.840 38 D CB -0.369 40.486 40.800 0.091 0.000 0.947 38 D HN 0.928 nan 8.370 nan 0.000 0.452 39 C N -1.448 117.858 119.300 0.009 0.000 2.539 39 C HA 0.556 5.016 4.460 -0.001 0.000 0.271 39 C C 2.030 177.027 174.990 0.012 0.000 1.412 39 C CA 0.314 59.343 59.018 0.019 0.000 1.729 39 C CB -0.836 26.909 27.740 0.008 0.000 1.739 39 C HN 0.511 nan 8.230 nan 0.000 0.570 40 G N -0.014 108.790 108.800 0.006 0.000 2.157 40 G HA2 0.253 4.212 3.960 -0.001 0.000 0.248 40 G HA3 0.253 4.212 3.960 -0.001 0.000 0.248 40 G C 1.005 175.905 174.900 0.000 0.000 0.979 40 G CA 0.540 45.644 45.100 0.007 0.000 0.650 40 G HN 2.237 nan 8.290 nan 0.000 0.529 41 G N -1.170 107.626 108.800 -0.006 0.000 2.141 41 G HA2 0.148 4.107 3.960 -0.001 0.000 0.195 41 G HA3 0.148 4.107 3.960 -0.001 0.000 0.195 41 G C 0.833 175.730 174.900 -0.005 0.000 1.012 41 G CA 1.263 46.358 45.100 -0.007 0.000 0.696 41 G HN 2.237 nan 8.290 nan 0.000 0.508 42 S N -0.897 114.800 115.700 -0.005 0.000 2.575 42 S HA 0.611 5.081 4.470 -0.001 0.000 0.237 42 S C 1.460 176.057 174.600 -0.005 0.000 0.975 42 S CA 1.103 59.301 58.200 -0.002 0.000 0.960 42 S CB 0.603 63.804 63.200 0.002 0.000 0.822 42 S HN 2.277 nan 8.310 nan 0.000 0.472 43 A N 0.206 123.019 122.820 -0.011 0.000 2.739 43 A HA -0.139 4.180 4.320 -0.001 0.000 0.296 43 A C 0.979 178.555 177.584 -0.014 0.000 1.488 43 A CA 0.812 52.840 52.037 -0.016 0.000 0.746 43 A CB -2.388 16.605 19.000 -0.011 0.000 1.047 43 A HN 0.736 nan 8.150 nan 0.000 0.477 44 S N -2.315 113.376 115.700 -0.014 0.000 2.780 44 S HA 0.233 4.702 4.470 -0.001 0.000 0.248 44 S C 1.121 175.716 174.600 -0.008 0.000 1.036 44 S CA 0.511 58.707 58.200 -0.006 0.000 1.061 44 S CB 0.250 63.452 63.200 0.004 0.000 1.037 44 S HN 1.781 nan 8.310 nan 0.000 0.584 45 C N -1.186 118.096 119.300 -0.031 0.000 4.304 45 C HA 0.766 5.225 4.460 -0.001 0.000 0.455 45 C C 1.434 176.366 174.990 -0.097 0.000 1.625 45 C CA 0.186 59.177 59.018 -0.045 0.000 2.132 45 C CB -0.407 27.301 27.740 -0.054 0.000 3.225 45 C HN 0.663 nan 8.230 nan 0.000 0.669 46 A N 1.742 124.499 122.820 -0.104 0.000 2.847 46 A HA -0.214 4.105 4.320 -0.001 0.000 0.263 46 A C 1.112 178.585 177.584 -0.183 0.000 1.391 46 A CA 1.781 53.739 52.037 -0.131 0.000 0.866 46 A CB -2.750 16.174 19.000 -0.128 0.000 1.057 46 A HN 1.825 nan 8.150 nan 0.000 0.673 47 T N -3.593 110.808 114.554 -0.254 0.000 3.223 47 T HA 0.339 4.688 4.350 -0.001 0.000 0.259 47 T C 0.857 175.414 174.700 -0.239 0.000 1.015 47 T CA 0.687 62.558 62.100 -0.383 0.000 0.908 47 T CB -0.980 67.436 68.868 -0.753 0.000 1.054 47 T HN 1.704 nan 8.240 nan 0.000 0.567 48 C N -0.013 119.209 119.300 -0.131 0.000 2.969 48 C HA 0.475 4.934 4.460 -0.001 0.000 0.260 48 C C 0.455 175.428 174.990 -0.028 0.000 1.618 48 C CA -1.271 57.700 59.018 -0.078 0.000 1.774 48 C CB -2.353 25.353 27.740 -0.056 0.000 3.063 48 C HN 0.608 nan 8.230 nan 0.000 0.506 49 H N 2.433 121.402 119.070 -0.170 0.000 3.004 49 H HA 0.465 5.020 4.556 -0.001 0.000 0.316 49 H C 0.061 175.225 175.328 -0.272 0.000 1.014 49 H CA 1.578 57.503 56.048 -0.206 0.000 1.454 49 H CB 0.817 30.448 29.762 -0.217 0.000 1.472 49 H HN 0.698 nan 8.280 nan 0.000 0.571 50 V N 3.376 123.105 119.914 -0.309 0.000 3.181 50 V HA 0.480 4.599 4.120 -0.001 0.000 0.308 50 V C -1.499 174.307 176.094 -0.481 0.000 1.214 50 V CA -1.170 60.850 62.300 -0.467 0.000 1.053 50 V CB 1.833 33.561 31.823 -0.158 0.000 1.069 50 V HN 0.563 nan 8.190 nan 0.000 0.441 51 Y N 0.546 120.775 120.300 -0.117 0.000 2.356 51 Y HA 0.679 5.228 4.550 -0.001 0.000 0.334 51 Y C 0.239 176.124 175.900 -0.025 0.000 0.958 51 Y CA -1.073 56.996 58.100 -0.053 0.000 1.196 51 Y CB 1.611 40.038 38.460 -0.055 0.000 1.137 51 Y HN 0.521 nan 8.280 nan 0.000 0.485 52 V N 4.452 124.448 119.914 0.138 0.000 2.521 52 V HA -0.028 4.091 4.120 -0.001 0.000 0.286 52 V C 0.686 176.852 176.094 0.119 0.000 1.034 52 V CA -0.724 61.630 62.300 0.089 0.000 1.045 52 V CB 0.421 32.296 31.823 0.086 0.000 0.974 52 V HN 0.810 nan 8.190 nan 0.000 0.480 53 N N 3.778 122.550 118.700 0.120 0.000 2.353 53 N HA -0.067 4.672 4.740 -0.001 0.000 0.248 53 N C 1.329 176.944 175.510 0.174 0.000 1.240 53 N CA 0.236 53.379 53.050 0.154 0.000 0.862 53 N CB 1.049 39.658 38.487 0.205 0.000 1.086 53 N HN 0.873 nan 8.380 nan 0.000 0.453 54 E N 3.288 123.546 120.200 0.098 0.000 2.187 54 E HA -0.206 4.144 4.350 -0.001 0.000 0.199 54 E C 1.441 178.044 176.600 0.004 0.000 1.004 54 E CA 1.968 58.397 56.400 0.048 0.000 0.813 54 E CB -0.410 29.300 29.700 0.016 0.000 0.736 54 E HN 0.592 nan 8.360 nan 0.000 0.468 55 A N -0.759 122.047 122.820 -0.025 0.000 2.209 55 A HA 0.137 4.456 4.320 -0.001 0.000 0.212 55 A C 1.093 178.335 177.584 -0.569 0.000 1.158 55 A CA 0.630 52.491 52.037 -0.293 0.000 0.742 55 A CB -0.426 18.329 19.000 -0.409 0.000 0.790 55 A HN 0.339 nan 8.150 nan 0.000 0.472 56 F N -3.210 116.732 119.950 -0.013 0.000 2.798 56 F HA 0.131 4.658 4.527 -0.001 0.000 0.328 56 F C 2.133 177.928 175.800 -0.009 0.000 1.098 56 F CA 0.348 58.339 58.000 -0.015 0.000 1.172 56 F CB -0.228 38.757 39.000 -0.026 0.000 1.072 56 F HN 0.039 nan 8.300 nan 0.000 0.555 57 T N 0.779 115.410 114.554 0.128 0.000 2.653 57 T HA -0.221 4.128 4.350 -0.001 0.000 0.268 57 T C 1.303 176.039 174.700 0.059 0.000 1.035 57 T CA 2.422 64.575 62.100 0.088 0.000 1.154 57 T CB -0.305 68.600 68.868 0.062 0.000 0.862 57 T HN 0.362 nan 8.240 nan 0.000 0.441 58 D N -0.516 119.902 120.400 0.030 0.000 2.358 58 D HA 0.089 4.729 4.640 -0.001 0.000 0.224 58 D C 1.230 177.541 176.300 0.018 0.000 1.123 58 D CA -0.005 54.006 54.000 0.019 0.000 0.833 58 D CB 0.009 40.810 40.800 0.002 0.000 0.946 58 D HN 0.209 nan 8.370 nan 0.000 0.505 59 K N 0.383 120.808 120.400 0.040 0.000 2.374 59 K HA 0.162 4.481 4.320 -0.001 0.000 0.196 59 K C 0.680 177.321 176.600 0.069 0.000 1.023 59 K CA 0.010 56.328 56.287 0.051 0.000 1.103 59 K CB 0.934 33.485 32.500 0.084 0.000 0.848 59 K HN 0.329 nan 8.250 nan 0.000 0.528 60 V N -1.022 118.929 119.914 0.063 0.000 2.960 60 V HA 0.598 4.717 4.120 -0.001 0.000 0.315 60 V C -2.746 173.368 176.094 0.033 0.000 1.087 60 V CA -2.756 59.574 62.300 0.049 0.000 0.982 60 V CB 1.454 33.307 31.823 0.050 0.000 1.039 60 V HN -0.176 nan 8.190 nan 0.000 0.437 61 P HA 0.374 nan 4.420 nan 0.000 0.268 61 P C 0.025 177.336 177.300 0.019 0.000 1.205 61 P CA 0.384 63.495 63.100 0.019 0.000 0.771 61 P CB 0.425 32.134 31.700 0.015 0.000 0.858 62 A N 2.921 125.751 122.820 0.017 0.000 2.507 62 A HA 0.416 4.736 4.320 -0.001 0.000 0.235 62 A C 0.526 178.119 177.584 0.015 0.000 1.070 62 A CA 0.103 52.150 52.037 0.017 0.000 0.768 62 A CB -0.345 18.664 19.000 0.014 0.000 1.011 62 A HN 0.626 nan 8.150 nan 0.000 0.502 63 A N 2.310 125.139 122.820 0.016 0.000 2.488 63 A HA 0.442 4.761 4.320 -0.001 0.000 0.249 63 A C 0.598 178.187 177.584 0.008 0.000 1.083 63 A CA -0.094 51.950 52.037 0.012 0.000 0.768 63 A CB -0.521 18.487 19.000 0.013 0.000 1.017 63 A HN 1.091 nan 8.150 nan 0.000 0.496 64 N N 1.849 120.552 118.700 0.005 0.000 2.364 64 N HA 0.148 4.887 4.740 -0.001 0.000 0.264 64 N C 0.376 175.887 175.510 0.002 0.000 1.263 64 N CA -0.022 53.030 53.050 0.004 0.000 0.959 64 N CB 0.174 38.663 38.487 0.003 0.000 1.204 64 N HN 0.634 nan 8.380 nan 0.000 0.550 65 E N -0.967 119.233 120.200 0.001 0.000 2.153 65 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 65 E C 1.712 178.310 176.600 -0.002 0.000 0.988 65 E CA 0.731 57.131 56.400 0.000 0.000 0.811 65 E CB -0.047 29.653 29.700 0.001 0.000 0.746 65 E HN 0.533 nan 8.360 nan 0.000 0.466 66 R N 1.231 121.730 120.500 -0.003 0.000 2.075 66 R HA -0.188 4.151 4.340 -0.001 0.000 0.232 66 R C 2.265 178.560 176.300 -0.009 0.000 1.126 66 R CA 1.643 57.740 56.100 -0.005 0.000 0.963 66 R CB -0.006 30.292 30.300 -0.003 0.000 0.858 66 R HN 0.170 nan 8.270 nan 0.000 0.435 67 E N 0.260 120.455 120.200 -0.008 0.000 2.047 67 E HA -0.183 4.166 4.350 -0.001 0.000 0.191 67 E C 1.914 178.504 176.600 -0.017 0.000 0.987 67 E CA 1.119 57.511 56.400 -0.013 0.000 0.799 67 E CB 0.042 29.738 29.700 -0.007 0.000 0.752 67 E HN 0.259 nan 8.360 nan 0.000 0.449 68 I N 1.369 121.933 120.570 -0.010 0.000 2.208 68 I HA -0.190 3.979 4.170 -0.001 0.000 0.245 68 I C 2.559 178.666 176.117 -0.017 0.000 1.097 68 I CA 1.644 62.938 61.300 -0.011 0.000 1.363 68 I CB -1.658 36.340 38.000 -0.003 0.000 1.051 68 I HN 0.300 nan 8.210 nan 0.000 0.413 69 G N 0.078 108.869 108.800 -0.014 0.000 2.432 69 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.219 69 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.219 69 G C 1.614 176.500 174.900 -0.024 0.000 1.135 69 G CA 0.368 45.459 45.100 -0.015 0.000 0.767 69 G HN 0.156 nan 8.290 nan 0.000 0.550 70 M N -0.007 119.575 119.600 -0.031 0.000 2.236 70 M HA 0.253 4.732 4.480 -0.001 0.000 0.266 70 M C 2.568 178.824 176.300 -0.074 0.000 1.070 70 M CA 0.588 55.861 55.300 -0.045 0.000 1.137 70 M CB -0.968 31.605 32.600 -0.045 0.000 1.378 70 M HN 0.170 nan 8.290 nan 0.000 0.426 71 L N 0.012 121.187 121.223 -0.079 0.000 2.187 71 L HA -0.222 4.117 4.340 -0.001 0.000 0.213 71 L C 2.374 179.177 176.870 -0.111 0.000 1.100 71 L CA 1.185 55.949 54.840 -0.125 0.000 0.765 71 L CB -0.577 41.430 42.059 -0.086 0.000 0.904 71 L HN 0.411 nan 8.230 nan 0.000 0.437 72 E N 0.379 120.541 120.200 -0.063 0.000 2.209 72 E HA -0.191 4.158 4.350 -0.001 0.000 0.196 72 E C 1.829 178.401 176.600 -0.047 0.000 0.993 72 E CA 1.128 57.503 56.400 -0.043 0.000 0.819 72 E CB -0.059 29.627 29.700 -0.023 0.000 0.745 72 E HN 0.454 nan 8.360 nan 0.000 0.477 73 G N 1.287 110.052 108.800 -0.058 0.000 3.284 73 G HA2 0.140 4.100 3.960 -0.001 0.000 0.236 73 G HA3 0.140 4.100 3.960 -0.001 0.000 0.236 73 G C 0.444 175.303 174.900 -0.069 0.000 1.158 73 G CA 0.250 45.323 45.100 -0.045 0.000 0.774 73 G HN 0.195 nan 8.290 nan 0.000 0.545 74 V N -0.438 119.391 119.914 -0.141 0.000 2.901 74 V HA 0.290 4.410 4.120 -0.001 0.000 0.307 74 V C 1.482 177.541 176.094 -0.057 0.000 1.084 74 V CA 0.830 63.018 62.300 -0.187 0.000 1.184 74 V CB 0.679 32.182 31.823 -0.533 0.000 0.941 74 V HN 0.243 nan 8.190 nan 0.000 0.493 75 T N 0.879 115.431 114.554 -0.002 0.000 3.035 75 T HA 0.369 4.718 4.350 -0.001 0.000 0.259 75 T C 0.889 175.635 174.700 0.076 0.000 1.078 75 T CA 0.551 62.678 62.100 0.045 0.000 1.132 75 T CB -0.066 68.841 68.868 0.066 0.000 0.900 75 T HN 1.479 nan 8.240 nan 0.000 0.480 76 A N 1.212 124.108 122.820 0.128 0.000 2.240 76 A HA 0.498 4.817 4.320 -0.001 0.000 0.292 76 A C 0.204 177.922 177.584 0.224 0.000 1.121 76 A CA -0.712 51.425 52.037 0.166 0.000 0.851 76 A CB 0.162 19.275 19.000 0.187 0.000 1.167 76 A HN 0.522 nan 8.150 nan 0.000 0.503 77 E N -0.327 120.021 120.200 0.247 0.000 2.417 77 E HA 0.151 4.500 4.350 -0.001 0.000 0.261 77 E C -0.858 175.961 176.600 0.365 0.000 1.000 77 E CA -0.280 56.257 56.400 0.228 0.000 0.919 77 E CB 0.241 30.031 29.700 0.151 0.000 0.955 77 E HN 0.456 nan 8.360 nan 0.000 0.455 78 L N 5.441 126.802 121.223 0.230 0.000 2.319 78 L HA 0.247 4.586 4.340 -0.001 0.000 0.280 78 L C -0.728 176.271 176.870 0.214 0.000 1.099 78 L CA 0.477 55.457 54.840 0.233 0.000 0.828 78 L CB 0.529 42.636 42.059 0.080 0.000 1.150 78 L HN 0.464 nan 8.230 nan 0.000 0.442 79 K N 5.945 126.519 120.400 0.291 0.000 2.350 79 K HA 0.506 4.825 4.320 -0.001 0.000 0.241 79 K C -1.925 174.754 176.600 0.132 0.000 0.994 79 K CA -1.557 54.809 56.287 0.130 0.000 0.839 79 K CB 1.468 33.938 32.500 -0.049 0.000 1.244 79 K HN 0.332 nan 8.250 nan 0.000 0.443 80 P HA -0.180 nan 4.420 nan 0.000 0.219 80 P C 0.152 177.504 177.300 0.087 0.000 1.146 80 P CA 1.522 64.660 63.100 0.062 0.000 0.808 80 P CB 0.082 31.800 31.700 0.031 0.000 0.779 81 N N -1.329 117.440 118.700 0.116 0.000 2.251 81 N HA 0.039 4.778 4.740 -0.001 0.000 0.217 81 N C -0.145 175.508 175.510 0.238 0.000 1.124 81 N CA -0.206 52.931 53.050 0.144 0.000 0.843 81 N CB -0.492 38.066 38.487 0.118 0.000 1.024 81 N HN -0.161 nan 8.380 nan 0.000 0.501 82 S N 1.245 117.132 115.700 0.311 0.000 2.549 82 S HA 0.328 4.797 4.470 -0.001 0.000 0.283 82 S C 0.158 174.877 174.600 0.200 0.000 1.320 82 S CA -0.263 58.162 58.200 0.375 0.000 1.058 82 S CB 0.843 64.343 63.200 0.499 0.000 0.882 82 S HN 0.243 nan 8.310 nan 0.000 0.498 83 R N 1.227 121.825 120.500 0.165 0.000 2.764 83 R HA 0.437 4.777 4.340 -0.001 0.000 0.270 83 R C -1.315 175.033 176.300 0.079 0.000 1.014 83 R CA -0.777 55.377 56.100 0.088 0.000 0.904 83 R CB 0.876 31.210 30.300 0.056 0.000 1.236 83 R HN 0.524 nan 8.270 nan 0.000 0.466 84 L N 1.948 123.189 121.223 0.031 0.000 2.255 84 L HA 0.232 4.571 4.340 -0.001 0.000 0.289 84 L C 1.588 178.461 176.870 0.006 0.000 1.046 84 L CA -0.598 54.247 54.840 0.009 0.000 0.816 84 L CB 1.012 43.062 42.059 -0.015 0.000 1.197 84 L HN 0.852 nan 8.230 nan 0.000 0.427 85 C N -0.498 118.805 119.300 0.004 0.000 2.511 85 C HA -0.044 4.416 4.460 -0.001 0.000 0.277 85 C C 2.407 177.403 174.990 0.010 0.000 1.451 85 C CA -0.161 58.862 59.018 0.008 0.000 1.735 85 C CB -2.033 25.721 27.740 0.023 0.000 1.704 85 C HN 0.987 nan 8.230 nan 0.000 0.571 86 C N -0.932 118.368 119.300 0.000 0.000 2.500 86 C HA 0.104 4.563 4.460 -0.001 0.000 0.273 86 C C 2.292 177.283 174.990 0.001 0.000 1.428 86 C CA 0.369 59.387 59.018 -0.000 0.000 1.766 86 C CB -1.200 26.534 27.740 -0.009 0.000 1.817 86 C HN 0.649 nan 8.230 nan 0.000 0.543 87 Q N 0.920 120.720 119.800 0.001 0.000 2.360 87 Q HA 0.396 4.735 4.340 -0.001 0.000 0.202 87 Q C 0.357 176.360 176.000 0.005 0.000 0.915 87 Q CA 0.395 56.199 55.803 0.003 0.000 0.943 87 Q CB 0.311 29.050 28.738 0.003 0.000 1.064 87 Q HN 0.748 nan 8.270 nan 0.000 0.511 88 I N 2.138 122.709 120.570 0.003 0.000 2.307 88 I HA 0.196 4.365 4.170 -0.001 0.000 0.289 88 I C -0.395 175.721 176.117 -0.002 0.000 1.021 88 I CA -0.603 60.697 61.300 -0.001 0.000 1.224 88 I CB 0.909 38.902 38.000 -0.012 0.000 1.376 88 I HN -0.178 nan 8.210 nan 0.000 0.470 89 I N 6.494 127.065 120.570 0.001 0.000 2.331 89 I HA 0.246 4.415 4.170 -0.001 0.000 0.292 89 I C 0.346 176.461 176.117 -0.003 0.000 0.998 89 I CA -0.749 60.552 61.300 0.001 0.000 1.267 89 I CB 1.206 39.208 38.000 0.004 0.000 1.386 89 I HN 0.570 nan 8.210 nan 0.000 0.476 90 M N 6.715 126.312 119.600 -0.006 0.000 2.245 90 M HA 0.198 4.677 4.480 -0.001 0.000 0.344 90 M C 0.203 176.501 176.300 -0.004 0.000 1.170 90 M CA 0.552 55.845 55.300 -0.013 0.000 1.135 90 M CB 0.306 32.897 32.600 -0.015 0.000 1.574 90 M HN 0.814 nan 8.290 nan 0.000 0.452 91 T N 2.144 116.697 114.554 -0.002 0.000 2.896 91 T HA 0.634 4.983 4.350 -0.001 0.000 0.297 91 T C -2.498 172.207 174.700 0.008 0.000 1.108 91 T CA -1.577 60.527 62.100 0.007 0.000 1.004 91 T CB 1.507 70.383 68.868 0.014 0.000 1.159 91 T HN 0.437 nan 8.240 nan 0.000 0.499 92 P HA -0.034 nan 4.420 nan 0.000 0.216 92 P C 1.068 178.382 177.300 0.024 0.000 1.150 92 P CA 1.015 64.123 63.100 0.013 0.000 0.837 92 P CB 0.055 31.762 31.700 0.011 0.000 0.786 93 E N -0.827 119.391 120.200 0.029 0.000 2.265 93 E HA -0.086 4.264 4.350 -0.001 0.000 0.196 93 E C 1.443 178.089 176.600 0.077 0.000 0.996 93 E CA 0.764 57.190 56.400 0.044 0.000 0.832 93 E CB -0.813 28.909 29.700 0.036 0.000 0.756 93 E HN 0.283 nan 8.360 nan 0.000 0.491 94 L N 0.648 121.911 121.223 0.066 0.000 2.628 94 L HA 0.121 4.460 4.340 -0.001 0.000 0.229 94 L C 0.260 177.152 176.870 0.037 0.000 1.137 94 L CA -0.410 54.485 54.840 0.091 0.000 0.909 94 L CB -0.142 41.933 42.059 0.026 0.000 1.137 94 L HN 0.010 nan 8.230 nan 0.000 0.470 95 D N 0.828 121.253 120.400 0.041 0.000 2.581 95 D HA 0.169 4.808 4.640 -0.001 0.000 0.238 95 D C 1.300 177.615 176.300 0.025 0.000 1.145 95 D CA 1.587 55.594 54.000 0.011 0.000 0.866 95 D CB 0.488 41.304 40.800 0.026 0.000 1.151 95 D HN 0.330 nan 8.370 nan 0.000 0.500 96 G N 3.373 112.123 108.800 -0.083 0.000 2.194 96 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.236 96 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.236 96 G C 0.622 175.245 174.900 -0.461 0.000 0.987 96 G CA -0.106 44.935 45.100 -0.099 0.000 0.635 96 G HN 0.727 nan 8.290 nan 0.000 0.520 97 I N 1.440 121.493 120.570 -0.861 0.000 2.880 97 I HA 0.332 4.501 4.170 -0.001 0.000 0.296 97 I C 0.259 175.824 176.117 -0.920 0.000 1.220 97 I CA 0.135 60.418 61.300 -1.696 0.000 1.435 97 I CB 0.634 38.028 38.000 -1.011 0.000 1.339 97 I HN 0.001 nan 8.210 nan 0.000 0.583 98 V N 7.704 127.144 119.914 -0.791 0.000 2.604 98 V HA 0.509 4.628 4.120 -0.001 0.000 0.305 98 V C -0.371 175.571 176.094 -0.254 0.000 1.043 98 V CA -0.516 61.566 62.300 -0.364 0.000 0.888 98 V CB 1.684 33.422 31.823 -0.142 0.000 0.995 98 V HN 0.624 nan 8.190 nan 0.000 0.429 99 V N 0.657 120.424 119.914 -0.244 0.000 2.876 99 V HA 0.769 4.889 4.120 -0.001 0.000 0.312 99 V C -1.073 174.993 176.094 -0.047 0.000 1.085 99 V CA -0.747 61.471 62.300 -0.136 0.000 0.945 99 V CB 2.170 33.880 31.823 -0.188 0.000 1.017 99 V HN 0.772 nan 8.190 nan 0.000 0.428 100 D N 2.121 122.543 120.400 0.037 0.000 2.192 100 D HA 0.658 5.298 4.640 -0.001 0.000 0.246 100 D C -0.547 175.784 176.300 0.051 0.000 1.042 100 D CA -0.210 53.846 54.000 0.094 0.000 0.847 100 D CB 2.137 43.043 40.800 0.177 0.000 1.186 100 D HN 0.642 nan 8.370 nan 0.000 0.461 101 V N 4.027 123.971 119.914 0.051 0.000 2.427 101 V HA 0.422 4.542 4.120 -0.001 0.000 0.286 101 V C -1.839 174.256 176.094 0.001 0.000 1.034 101 V CA -1.559 60.716 62.300 -0.042 0.000 0.893 101 V CB 1.322 33.153 31.823 0.014 0.000 0.982 101 V HN 0.524 nan 8.190 nan 0.000 0.452 102 P HA 0.117 nan 4.420 nan 0.000 0.274 102 P C -0.037 177.259 177.300 -0.007 0.000 1.260 102 P CA -0.114 62.980 63.100 -0.009 0.000 0.793 102 P CB 0.757 32.349 31.700 -0.180 0.000 1.048 103 D N -0.738 119.594 120.400 -0.113 0.000 2.363 103 D HA -0.069 4.570 4.640 -0.001 0.000 0.220 103 D C 0.595 176.848 176.300 -0.079 0.000 0.994 103 D CA 0.674 54.556 54.000 -0.198 0.000 0.890 103 D CB 0.060 40.493 40.800 -0.612 0.000 0.906 103 D HN 0.511 nan 8.370 nan 0.000 0.530 104 R N -2.082 118.391 120.500 -0.044 0.000 2.680 104 R HA 0.383 4.722 4.340 -0.001 0.000 0.269 104 R C -0.354 175.935 176.300 -0.018 0.000 1.026 104 R CA -0.789 55.310 56.100 -0.001 0.000 0.889 104 R CB 0.906 31.222 30.300 0.028 0.000 1.241 104 R HN -0.277 nan 8.270 nan 0.000 0.463 105 Q N 0.316 120.081 119.800 -0.058 0.000 2.404 105 Q HA 0.184 4.523 4.340 -0.001 0.000 0.262 105 Q C -0.279 175.591 176.000 -0.216 0.000 0.846 105 Q CA 0.691 56.374 55.803 -0.200 0.000 0.978 105 Q CB 0.633 29.134 28.738 -0.396 0.000 1.156 105 Q HN 0.563 nan 8.270 nan 0.000 0.548 106 W N 0.000 121.305 121.300 0.009 0.000 2.388 106 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 106 W CA 0.000 57.347 57.345 0.003 0.000 1.226 106 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 106 W HN 0.000 nan 8.180 nan 0.000 0.535