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 3kiw_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREG 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.762 176.600 0.269 0.000 0.988 11 K CA 0.000 56.377 56.287 0.150 0.000 0.838 11 K CB 0.000 32.584 32.500 0.141 0.000 1.064 12 F N 1.621 121.576 119.950 0.009 0.000 2.797 12 F HA 0.076 4.603 4.527 -0.000 0.000 0.302 12 F C 1.722 177.532 175.800 0.017 0.000 1.130 12 F CA -0.284 57.725 58.000 0.015 0.000 1.387 12 F CB -0.188 38.825 39.000 0.022 0.000 1.107 12 F HN 0.828 nan 8.300 nan 0.000 0.577 13 R N 0.700 121.290 120.500 0.150 0.000 3.110 13 R HA -0.387 3.953 4.340 0.000 0.000 0.325 13 R C 0.792 176.972 176.300 -0.200 0.000 0.816 13 R CA 2.076 58.148 56.100 -0.046 0.000 0.429 13 R CB -2.525 27.781 30.300 0.010 0.000 0.588 13 R HN 0.259 nan 8.270 nan 0.000 0.271 14 V N 1.766 121.608 119.914 -0.119 0.000 5.500 14 V HA -0.248 3.872 4.120 0.000 0.000 0.218 14 V C 0.305 176.313 176.094 -0.143 0.000 0.706 14 V CA 2.137 64.373 62.300 -0.106 0.000 0.574 14 V CB -1.529 30.241 31.823 -0.089 0.000 0.227 14 V HN 0.402 nan 8.190 nan 0.000 0.528 15 R N 1.463 121.889 120.500 -0.124 0.000 3.570 15 R HA 0.264 4.604 4.340 0.000 0.000 0.233 15 R C 1.129 177.356 176.300 -0.122 0.000 1.492 15 R CA 0.368 56.387 56.100 -0.135 0.000 1.504 15 R CB -0.232 30.001 30.300 -0.113 0.000 1.314 15 R HN 0.849 nan 8.270 nan 0.000 0.687 16 N N 0.340 118.952 118.700 -0.147 0.000 2.461 16 N HA -0.144 4.596 4.740 0.000 0.000 0.188 16 N C 0.969 176.367 175.510 -0.187 0.000 1.134 16 N CA 0.081 53.041 53.050 -0.150 0.000 0.878 16 N CB 0.148 38.532 38.487 -0.173 0.000 0.972 16 N HN 0.363 nan 8.380 nan 0.000 0.456 17 R N -0.272 120.109 120.500 -0.199 0.000 2.323 17 R HA 0.176 4.516 4.340 0.000 0.000 0.198 17 R C 1.255 177.474 176.300 -0.135 0.000 0.988 17 R CA 0.513 56.497 56.100 -0.193 0.000 1.041 17 R CB -0.384 29.799 30.300 -0.196 0.000 0.926 17 R HN 0.360 nan 8.270 nan 0.000 0.476 18 I N 0.581 121.082 120.570 -0.114 0.000 3.860 18 I HA 0.028 4.198 4.170 0.000 0.000 0.319 18 I C 1.215 177.288 176.117 -0.073 0.000 1.279 18 I CA 0.032 61.281 61.300 -0.084 0.000 1.220 18 I CB 0.261 38.218 38.000 -0.072 0.000 1.027 18 I HN 0.116 nan 8.210 nan 0.000 0.428 19 K N 1.470 121.819 120.400 -0.085 0.000 2.589 19 K HA 0.061 4.381 4.320 0.000 0.000 0.204 19 K C -0.114 176.445 176.600 -0.068 0.000 1.029 19 K CA -0.264 55.980 56.287 -0.071 0.000 1.177 19 K CB 0.117 32.570 32.500 -0.079 0.000 0.902 19 K HN 0.023 nan 8.250 nan 0.000 0.501 20 R N 1.190 121.649 120.500 -0.069 0.000 2.242 20 R HA 0.131 4.471 4.340 0.000 0.000 0.334 20 R C -0.825 175.449 176.300 -0.043 0.000 1.071 20 R CA 0.074 56.138 56.100 -0.060 0.000 0.922 20 R CB 1.052 31.312 30.300 -0.066 0.000 1.023 20 R HN 0.029 nan 8.270 nan 0.000 0.458 21 T N 0.106 114.639 114.554 -0.035 0.000 3.078 21 T HA 0.480 4.830 4.350 0.000 0.000 0.328 21 T C 0.371 175.060 174.700 -0.019 0.000 0.987 21 T CA -0.555 61.530 62.100 -0.025 0.000 1.049 21 T CB 1.589 70.443 68.868 -0.023 0.000 1.011 21 T HN 0.679 nan 8.240 nan 0.000 0.463 22 G N 2.832 111.622 108.800 -0.016 0.000 2.334 22 G HA2 0.022 3.982 3.960 0.000 0.000 0.222 22 G HA3 0.022 3.982 3.960 0.000 0.000 0.222 22 G C 0.062 174.958 174.900 -0.007 0.000 1.077 22 G CA -0.810 44.284 45.100 -0.010 0.000 0.861 22 G HN 0.730 nan 8.290 nan 0.000 0.508 23 R N -1.656 118.839 120.500 -0.009 0.000 3.360 23 R HA -0.159 4.181 4.340 0.000 0.000 0.648 23 R C 0.613 176.913 176.300 -0.001 0.000 0.241 23 R CA 0.789 56.886 56.100 -0.006 0.000 1.988 23 R CB -0.502 29.797 30.300 -0.002 0.000 0.834 23 R HN 1.132 nan 8.270 nan 0.000 0.634 24 L N -0.754 120.471 121.223 0.003 0.000 3.212 24 L HA -0.232 4.108 4.340 0.000 0.000 0.540 24 L C 0.503 177.381 176.870 0.015 0.000 1.001 24 L CA 1.442 56.290 54.840 0.012 0.000 1.266 24 L CB -1.185 40.886 42.059 0.021 0.000 1.138 24 L HN 0.713 nan 8.230 nan 0.000 0.581 25 R N 3.975 124.480 120.500 0.008 0.000 2.445 25 R HA 0.590 4.930 4.340 0.000 0.000 0.308 25 R C 0.039 176.354 176.300 0.024 0.000 0.961 25 R CA -0.882 55.217 56.100 -0.003 0.000 0.862 25 R CB 0.950 31.227 30.300 -0.039 0.000 1.144 25 R HN 0.607 nan 8.270 nan 0.000 0.447 26 L N 3.759 125.013 121.223 0.052 0.000 2.648 26 L HA 0.172 4.512 4.340 0.000 0.000 0.238 26 L C 0.099 176.990 176.870 0.034 0.000 1.316 26 L CA -0.120 54.798 54.840 0.130 0.000 1.241 26 L CB 0.800 43.087 42.059 0.379 0.000 1.499 26 L HN 0.663 nan 8.230 nan 0.000 0.411 27 S N 0.757 116.454 115.700 -0.006 0.000 2.711 27 S HA 0.093 4.563 4.470 0.000 0.000 0.335 27 S C 0.305 174.934 174.600 0.049 0.000 1.175 27 S CA -0.449 57.729 58.200 -0.038 0.000 1.372 27 S CB -0.316 62.860 63.200 -0.040 0.000 1.337 27 S HN 0.220 nan 8.310 nan 0.000 0.572 28 V N 6.002 125.948 119.914 0.052 0.000 3.083 28 V HA 0.502 4.622 4.120 0.000 0.000 0.306 28 V C -0.059 176.184 176.094 0.249 0.000 1.077 28 V CA -0.567 61.847 62.300 0.192 0.000 1.073 28 V CB 1.252 33.227 31.823 0.253 0.000 1.081 28 V HN 0.776 nan 8.190 nan 0.000 0.474 29 F N 2.606 122.617 119.950 0.101 0.000 2.653 29 F HA 0.616 5.143 4.527 -0.000 0.000 0.327 29 F C -0.301 175.567 175.800 0.114 0.000 1.195 29 F CA -1.125 56.909 58.000 0.058 0.000 0.993 29 F CB 1.226 40.204 39.000 -0.037 0.000 1.259 29 F HN 0.425 nan 8.300 nan 0.000 0.478 30 R N 3.483 124.154 120.500 0.285 0.000 2.457 30 R HA 0.602 4.942 4.340 0.000 0.000 0.284 30 R C -1.331 174.840 176.300 -0.215 0.000 1.024 30 R CA -0.224 55.897 56.100 0.035 0.000 1.025 30 R CB 1.712 32.089 30.300 0.129 0.000 1.063 30 R HN 0.565 nan 8.270 nan 0.000 0.493 31 S N 3.562 119.150 115.700 -0.187 0.000 2.572 31 S HA 0.272 4.742 4.470 0.000 0.000 0.274 31 S C 0.756 175.315 174.600 -0.069 0.000 1.150 31 S CA -0.773 57.310 58.200 -0.195 0.000 0.944 31 S CB 0.829 63.846 63.200 -0.304 0.000 1.071 31 S HN 0.668 nan 8.310 nan 0.000 0.479 32 L N 3.523 124.719 121.223 -0.045 0.000 2.351 32 L HA -0.110 4.230 4.340 0.000 0.000 0.220 32 L C 2.329 179.183 176.870 -0.027 0.000 1.127 32 L CA 1.320 56.146 54.840 -0.022 0.000 0.786 32 L CB -0.193 41.855 42.059 -0.018 0.000 0.914 32 L HN 0.703 nan 8.230 nan 0.000 0.443 33 K N -1.882 118.478 120.400 -0.066 0.000 2.225 33 K HA 0.101 4.421 4.320 0.000 0.000 0.204 33 K C 0.849 177.509 176.600 0.101 0.000 1.047 33 K CA 0.200 56.444 56.287 -0.072 0.000 0.970 33 K CB 0.340 32.671 32.500 -0.281 0.000 0.939 33 K HN 0.326 nan 8.250 nan 0.000 0.472 34 H N -1.486 117.571 119.070 -0.021 0.000 3.751 34 H HA 0.480 5.036 4.556 0.000 0.000 0.287 34 H C -0.771 174.546 175.328 -0.018 0.000 1.629 34 H CA -0.874 55.152 56.048 -0.037 0.000 1.526 34 H CB 1.992 31.715 29.762 -0.066 0.000 1.032 34 H HN -0.029 nan 8.280 nan 0.000 0.828 35 I N 1.422 122.096 120.570 0.172 0.000 2.538 35 I HA 0.032 4.202 4.170 0.000 0.000 0.244 35 I C -1.437 174.799 176.117 0.198 0.000 1.500 35 I CA -0.291 61.099 61.300 0.150 0.000 1.019 35 I CB -0.381 37.665 38.000 0.078 0.000 1.507 35 I HN 0.355 nan 8.210 nan 0.000 0.476 36 Y N 4.300 124.608 120.300 0.013 0.000 2.188 36 Y HA 0.722 5.272 4.550 0.000 0.000 0.360 36 Y C 0.955 176.937 175.900 0.137 0.000 1.324 36 Y CA -0.316 57.837 58.100 0.089 0.000 1.726 36 Y CB 0.385 38.942 38.460 0.162 0.000 1.536 36 Y HN 0.555 nan 8.280 nan 0.000 0.628 37 A N 0.524 123.542 122.820 0.329 0.000 2.472 37 A HA 0.494 4.814 4.320 0.000 0.000 0.312 37 A C -1.352 176.343 177.584 0.185 0.000 1.023 37 A CA -0.988 51.194 52.037 0.242 0.000 0.938 37 A CB 0.246 19.375 19.000 0.215 0.000 1.176 37 A HN 0.710 nan 8.150 nan 0.000 0.366 38 Q N 1.724 121.617 119.800 0.155 0.000 2.451 38 Q HA 0.866 5.206 4.340 0.000 0.000 0.281 38 Q C -1.329 174.723 176.000 0.087 0.000 1.099 38 Q CA -0.959 54.912 55.803 0.113 0.000 0.806 38 Q CB 2.312 31.111 28.738 0.102 0.000 1.419 38 Q HN 0.616 nan 8.270 nan 0.000 0.427 39 I N 2.936 123.548 120.570 0.070 0.000 2.359 39 I HA 0.363 4.533 4.170 0.000 0.000 0.284 39 I C -0.442 175.697 176.117 0.036 0.000 1.018 39 I CA -0.736 60.598 61.300 0.056 0.000 1.173 39 I CB 0.812 38.847 38.000 0.058 0.000 1.326 39 I HN 0.552 nan 8.210 nan 0.000 0.462 40 I N 3.420 124.004 120.570 0.023 0.000 2.947 40 I HA 0.544 4.714 4.170 0.000 0.000 0.314 40 I C -0.601 175.519 176.117 0.006 0.000 1.028 40 I CA -0.764 60.543 61.300 0.011 0.000 1.077 40 I CB 1.658 39.658 38.000 -0.001 0.000 1.274 40 I HN 0.384 nan 8.210 nan 0.000 0.485 41 D N 1.492 121.892 120.400 0.001 0.000 2.358 41 D HA 0.304 4.944 4.640 0.000 0.000 0.253 41 D C -0.932 175.364 176.300 -0.007 0.000 1.288 41 D CA -0.359 53.640 54.000 -0.001 0.000 0.950 41 D CB 0.830 41.632 40.800 0.003 0.000 1.197 41 D HN 0.465 nan 8.370 nan 0.000 0.550 42 D N 1.667 122.060 120.400 -0.013 0.000 2.349 42 D HA 0.127 4.767 4.640 0.000 0.000 0.239 42 D C 0.649 176.941 176.300 -0.012 0.000 1.315 42 D CA 0.336 54.327 54.000 -0.016 0.000 0.937 42 D CB 0.414 41.200 40.800 -0.023 0.000 1.133 42 D HN 0.427 nan 8.370 nan 0.000 0.489 43 E N -1.411 118.781 120.200 -0.013 0.000 3.916 43 E HA -0.275 4.075 4.350 0.000 0.000 0.331 43 E C 0.481 177.077 176.600 -0.008 0.000 0.729 43 E CA 0.959 57.353 56.400 -0.011 0.000 1.222 43 E CB -0.546 29.148 29.700 -0.010 0.000 1.633 43 E HN 0.478 nan 8.360 nan 0.000 0.437 44 K N -1.833 118.562 120.400 -0.007 0.000 2.585 44 K HA 0.178 4.498 4.320 0.000 0.000 0.210 44 K C 1.383 177.980 176.600 -0.005 0.000 1.504 44 K CA 0.566 56.850 56.287 -0.005 0.000 1.029 44 K CB 1.252 33.751 32.500 -0.002 0.000 1.332 44 K HN 0.145 nan 8.250 nan 0.000 0.569 45 G N 2.063 110.859 108.800 -0.008 0.000 2.353 45 G HA2 -0.300 3.660 3.960 0.000 0.000 0.258 45 G HA3 -0.300 3.660 3.960 0.000 0.000 0.258 45 G C 0.461 175.358 174.900 -0.005 0.000 1.013 45 G CA 0.805 45.900 45.100 -0.009 0.000 0.622 45 G HN 0.106 nan 8.290 nan 0.000 0.535 46 V N 1.679 121.592 119.914 -0.001 0.000 2.924 46 V HA 0.510 4.630 4.120 0.000 0.000 0.305 46 V C 0.909 177.007 176.094 0.007 0.000 1.073 46 V CA 0.559 62.861 62.300 0.004 0.000 1.098 46 V CB 1.424 33.250 31.823 0.005 0.000 1.000 46 V HN 0.336 nan 8.190 nan 0.000 0.484 47 T N 4.551 119.112 114.554 0.013 0.000 2.829 47 T HA 0.484 4.834 4.350 0.000 0.000 0.282 47 T C 0.631 175.344 174.700 0.022 0.000 0.990 47 T CA -0.411 61.700 62.100 0.019 0.000 1.028 47 T CB 1.609 70.492 68.868 0.027 0.000 0.951 47 T HN 0.353 nan 8.240 nan 0.000 0.460 48 L N 2.849 124.087 121.223 0.024 0.000 2.253 48 L HA 0.310 4.650 4.340 0.000 0.000 0.205 48 L C 0.488 177.375 176.870 0.028 0.000 1.078 48 L CA 0.773 55.626 54.840 0.023 0.000 0.805 48 L CB -0.014 42.057 42.059 0.021 0.000 0.963 48 L HN 0.415 nan 8.230 nan 0.000 0.459 49 V N -1.739 118.196 119.914 0.035 0.000 3.130 49 V HA 0.771 4.891 4.120 0.000 0.000 0.310 49 V C -0.875 175.251 176.094 0.053 0.000 1.158 49 V CA -0.655 61.668 62.300 0.040 0.000 1.029 49 V CB 2.183 34.030 31.823 0.039 0.000 1.057 49 V HN 0.171 nan 8.190 nan 0.000 0.436 50 S N 0.588 116.320 115.700 0.053 0.000 2.566 50 S HA 0.847 5.317 4.470 0.000 0.000 0.273 50 S C -0.711 173.922 174.600 0.055 0.000 1.157 50 S CA -0.075 58.167 58.200 0.070 0.000 0.938 50 S CB 1.877 65.122 63.200 0.076 0.000 1.087 50 S HN 1.812 nan 8.310 nan 0.000 0.474 51 A N 2.091 124.949 122.820 0.064 0.000 3.409 51 A HA 0.695 5.015 4.320 0.000 0.000 0.282 51 A C 0.109 177.704 177.584 0.017 0.000 1.064 51 A CA -0.618 51.438 52.037 0.031 0.000 0.889 51 A CB -0.056 18.963 19.000 0.031 0.000 1.251 51 A HN 0.760 nan 8.150 nan 0.000 0.538 52 S N -0.061 115.628 115.700 -0.018 0.000 2.596 52 S HA 0.311 4.781 4.470 0.000 0.000 0.260 52 S C 1.510 175.982 174.600 -0.213 0.000 1.336 52 S CA 0.351 58.469 58.200 -0.136 0.000 0.993 52 S CB 1.330 64.359 63.200 -0.286 0.000 0.923 52 S HN 0.851 nan 8.310 nan 0.000 0.567 53 S N 0.171 115.670 115.700 -0.336 0.000 2.272 53 S HA 0.124 4.594 4.470 0.000 0.000 0.161 53 S C 1.339 175.692 174.600 -0.412 0.000 1.293 53 S CA -0.012 58.003 58.200 -0.309 0.000 2.027 53 S CB -0.507 62.528 63.200 -0.274 0.000 0.565 53 S HN 0.569 nan 8.310 nan 0.000 0.364 54 L N 1.546 122.357 121.223 -0.688 0.000 2.749 54 L HA 0.192 4.532 4.340 0.000 0.000 0.245 54 L C 1.537 178.108 176.870 -0.499 0.000 1.156 54 L CA 1.017 55.450 54.840 -0.679 0.000 0.890 54 L CB -1.237 40.157 42.059 -1.109 0.000 1.036 54 L HN 0.631 nan 8.230 nan 0.000 0.441 55 A N -1.163 121.385 122.820 -0.454 0.000 2.348 55 A HA 0.133 4.453 4.320 0.000 0.000 0.224 55 A C 1.658 179.135 177.584 -0.178 0.000 1.227 55 A CA 0.031 51.900 52.037 -0.280 0.000 0.885 55 A CB 0.234 19.029 19.000 -0.342 0.000 0.933 55 A HN 0.460 nan 8.150 nan 0.000 0.506 56 L N -2.689 118.421 121.223 -0.188 0.000 3.227 56 L HA 0.349 4.689 4.340 0.000 0.000 0.287 56 L C -1.069 175.733 176.870 -0.115 0.000 1.161 56 L CA 0.029 54.797 54.840 -0.120 0.000 1.048 56 L CB 0.614 42.610 42.059 -0.104 0.000 1.541 56 L HN -0.004 nan 8.230 nan 0.000 0.590 57 K N 1.090 121.395 120.400 -0.158 0.000 5.875 57 K HA -0.020 4.300 4.320 0.000 0.000 0.758 57 K C -1.181 175.352 176.600 -0.112 0.000 2.396 57 K CA 0.838 57.044 56.287 -0.135 0.000 1.789 57 K CB -1.197 31.250 32.500 -0.089 0.000 2.723 57 K HN 0.256 nan 8.250 nan 0.000 0.169 58 L N 0.326 121.482 121.223 -0.111 0.000 3.055 58 L HA 0.358 4.698 4.340 0.000 0.000 0.260 58 L C -0.288 176.540 176.870 -0.070 0.000 0.986 58 L CA -0.394 54.397 54.840 -0.082 0.000 1.009 58 L CB 0.978 42.989 42.059 -0.080 0.000 1.508 58 L HN 0.706 nan 8.230 nan 0.000 0.407 59 K N 0.266 120.636 120.400 -0.049 0.000 2.492 59 K HA -0.086 4.234 4.320 0.000 0.000 0.257 59 K C 0.619 177.202 176.600 -0.030 0.000 1.033 59 K CA 1.558 57.824 56.287 -0.035 0.000 1.025 59 K CB 0.015 32.497 32.500 -0.030 0.000 0.781 59 K HN 0.923 nan 8.250 nan 0.000 0.472 60 G N 1.570 110.359 108.800 -0.019 0.000 3.434 60 G HA2 0.007 3.967 3.960 0.000 0.000 0.258 60 G HA3 0.007 3.967 3.960 0.000 0.000 0.258 60 G C -0.020 174.876 174.900 -0.007 0.000 1.128 60 G CA -0.177 44.917 45.100 -0.009 0.000 0.792 60 G HN 0.484 nan 8.290 nan 0.000 0.539 61 N N -0.210 118.482 118.700 -0.013 0.000 2.518 61 N HA 0.444 5.184 4.740 0.000 0.000 0.284 61 N C 0.506 176.008 175.510 -0.014 0.000 1.230 61 N CA -0.546 52.496 53.050 -0.013 0.000 0.941 61 N CB 1.869 40.346 38.487 -0.018 0.000 1.219 61 N HN -0.204 nan 8.380 nan 0.000 0.560 62 K N -0.301 120.089 120.400 -0.016 0.000 2.758 62 K HA 0.086 4.406 4.320 0.000 0.000 0.247 62 K C 1.774 178.357 176.600 -0.028 0.000 1.155 62 K CA 1.058 57.334 56.287 -0.017 0.000 1.011 62 K CB -1.382 31.110 32.500 -0.013 0.000 1.633 62 K HN 0.744 nan 8.250 nan 0.000 0.438 63 T N 0.740 115.270 114.554 -0.040 0.000 2.792 63 T HA -0.187 4.163 4.350 0.000 0.000 0.268 63 T C 1.491 176.162 174.700 -0.048 0.000 1.059 63 T CA 1.807 63.873 62.100 -0.058 0.000 1.136 63 T CB -0.166 68.655 68.868 -0.078 0.000 0.846 63 T HN 0.147 nan 8.240 nan 0.000 0.489 64 E N 0.624 120.801 120.200 -0.037 0.000 2.112 64 E HA 0.121 4.471 4.350 0.000 0.000 0.190 64 E C 2.354 178.935 176.600 -0.032 0.000 0.979 64 E CA 0.576 56.956 56.400 -0.033 0.000 0.814 64 E CB -0.432 29.251 29.700 -0.027 0.000 0.762 64 E HN 0.408 nan 8.360 nan 0.000 0.460 65 V N 0.927 120.822 119.914 -0.031 0.000 2.809 65 V HA -0.144 3.976 4.120 0.000 0.000 0.256 65 V C 2.005 178.081 176.094 -0.030 0.000 1.080 65 V CA 1.386 63.666 62.300 -0.033 0.000 1.102 65 V CB -0.632 31.170 31.823 -0.036 0.000 0.705 65 V HN 0.300 nan 8.190 nan 0.000 0.475 66 A N 0.478 123.282 122.820 -0.027 0.000 1.832 66 A HA -0.168 4.152 4.320 0.000 0.000 0.214 66 A C 2.328 179.896 177.584 -0.027 0.000 1.200 66 A CA 1.332 53.356 52.037 -0.021 0.000 0.610 66 A CB -0.518 18.465 19.000 -0.029 0.000 0.842 66 A HN 0.365 nan 8.150 nan 0.000 0.444 67 R N 0.118 120.596 120.500 -0.036 0.000 2.178 67 R HA -0.228 4.112 4.340 0.000 0.000 0.257 67 R C 2.154 178.437 176.300 -0.029 0.000 1.163 67 R CA 2.064 58.142 56.100 -0.036 0.000 0.981 67 R CB -0.896 29.382 30.300 -0.036 0.000 0.878 67 R HN 0.799 nan 8.270 nan 0.000 0.454 68 Q N -0.397 119.387 119.800 -0.027 0.000 2.036 68 Q HA 0.010 4.350 4.340 0.000 0.000 0.195 68 Q C 2.125 178.113 176.000 -0.021 0.000 0.971 68 Q CA 0.827 56.615 55.803 -0.025 0.000 0.826 68 Q CB -0.339 28.383 28.738 -0.028 0.000 0.896 68 Q HN 0.132 nan 8.270 nan 0.000 0.449 69 V N 1.472 121.373 119.914 -0.022 0.000 2.636 69 V HA -0.237 3.882 4.120 0.000 0.000 0.258 69 V C 1.744 177.838 176.094 0.000 0.000 1.092 69 V CA 2.221 64.511 62.300 -0.016 0.000 1.110 69 V CB -0.828 30.986 31.823 -0.015 0.000 0.685 69 V HN 0.516 nan 8.190 nan 0.000 0.481 70 G N -0.126 108.671 108.800 -0.004 0.000 2.454 70 G HA2 -0.200 3.760 3.960 0.000 0.000 0.214 70 G HA3 -0.200 3.760 3.960 0.000 0.000 0.214 70 G C 1.522 176.421 174.900 -0.002 0.000 1.217 70 G CA 0.530 45.629 45.100 -0.001 0.000 0.799 70 G HN 0.501 nan 8.290 nan 0.000 0.538 71 R N 0.895 121.390 120.500 -0.010 0.000 2.355 71 R HA 0.032 4.372 4.340 0.000 0.000 0.219 71 R C 2.628 178.925 176.300 -0.004 0.000 1.107 71 R CA 0.650 56.746 56.100 -0.008 0.000 1.021 71 R CB -0.226 30.067 30.300 -0.011 0.000 0.852 71 R HN 0.376 nan 8.270 nan 0.000 0.475 72 A N 1.271 124.090 122.820 -0.003 0.000 1.843 72 A HA -0.068 4.252 4.320 0.000 0.000 0.213 72 A C 2.071 179.659 177.584 0.007 0.000 1.202 72 A CA 0.552 52.588 52.037 -0.003 0.000 0.607 72 A CB -0.426 18.568 19.000 -0.009 0.000 0.847 72 A HN 0.280 nan 8.150 nan 0.000 0.445 73 L N -0.512 120.722 121.223 0.017 0.000 2.017 73 L HA -0.138 4.202 4.340 0.000 0.000 0.208 73 L C 2.893 179.779 176.870 0.026 0.000 1.073 73 L CA 1.452 56.310 54.840 0.030 0.000 0.745 73 L CB -0.430 41.659 42.059 0.051 0.000 0.894 73 L HN 0.416 nan 8.230 nan 0.000 0.432 74 A N -0.291 122.542 122.820 0.022 0.000 1.892 74 A HA -0.343 3.977 4.320 0.000 0.000 0.218 74 A C 2.150 179.741 177.584 0.012 0.000 1.188 74 A CA 2.227 54.274 52.037 0.016 0.000 0.631 74 A CB -0.801 18.204 19.000 0.007 0.000 0.822 74 A HN 0.640 nan 8.150 nan 0.000 0.447 75 E N -0.125 120.080 120.200 0.008 0.000 2.005 75 E HA -0.260 4.090 4.350 0.000 0.000 0.198 75 E C 1.984 178.588 176.600 0.008 0.000 1.010 75 E CA 1.741 58.144 56.400 0.005 0.000 0.825 75 E CB -0.194 29.507 29.700 0.001 0.000 0.769 75 E HN 0.623 nan 8.360 nan 0.000 0.456 76 K N 0.164 120.570 120.400 0.010 0.000 2.160 76 K HA -0.206 4.114 4.320 0.000 0.000 0.206 76 K C 2.043 178.651 176.600 0.015 0.000 1.047 76 K CA 1.031 57.325 56.287 0.011 0.000 0.930 76 K CB -0.192 32.316 32.500 0.014 0.000 0.720 76 K HN 0.188 nan 8.250 nan 0.000 0.450 77 A N 1.749 124.580 122.820 0.018 0.000 1.821 77 A HA -0.135 4.185 4.320 0.000 0.000 0.215 77 A C 2.104 179.697 177.584 0.015 0.000 1.214 77 A CA 1.062 53.111 52.037 0.020 0.000 0.608 77 A CB -0.924 18.092 19.000 0.026 0.000 0.862 77 A HN 0.205 nan 8.150 nan 0.000 0.448 78 L N -0.644 120.587 121.223 0.013 0.000 2.211 78 L HA -0.324 4.016 4.340 0.000 0.000 0.216 78 L C 2.924 179.799 176.870 0.008 0.000 1.092 78 L CA 1.156 56.002 54.840 0.010 0.000 0.767 78 L CB -0.335 41.729 42.059 0.007 0.000 0.894 78 L HN 0.533 nan 8.230 nan 0.000 0.437 79 A N -0.517 122.308 122.820 0.008 0.000 1.898 79 A HA -0.155 4.165 4.320 0.000 0.000 0.216 79 A C 2.073 179.662 177.584 0.008 0.000 1.181 79 A CA 1.252 53.293 52.037 0.007 0.000 0.620 79 A CB -0.504 18.500 19.000 0.007 0.000 0.819 79 A HN 0.424 nan 8.150 nan 0.000 0.442 80 L N -1.918 119.311 121.223 0.010 0.000 2.478 80 L HA 0.149 4.489 4.340 0.000 0.000 0.223 80 L C 1.866 178.741 176.870 0.010 0.000 1.140 80 L CA 0.678 55.524 54.840 0.010 0.000 0.842 80 L CB 0.027 42.093 42.059 0.012 0.000 0.953 80 L HN 0.664 nan 8.230 nan 0.000 0.452 81 G N -0.474 108.331 108.800 0.010 0.000 3.131 81 G HA2 -0.213 3.747 3.960 0.000 0.000 0.198 81 G HA3 -0.213 3.747 3.960 0.000 0.000 0.198 81 G C 0.369 175.275 174.900 0.011 0.000 1.435 81 G CA -0.279 44.827 45.100 0.009 0.000 1.016 81 G HN -0.021 nan 8.290 nan 0.000 0.499 82 I N 3.185 123.763 120.570 0.013 0.000 3.266 82 I HA -0.165 4.005 4.170 0.000 0.000 0.204 82 I C 1.758 177.885 176.117 0.016 0.000 0.991 82 I CA 1.228 62.538 61.300 0.017 0.000 2.484 82 I CB -0.820 37.194 38.000 0.022 0.000 1.054 82 I HN 0.389 nan 8.210 nan 0.000 0.523 83 K N 4.738 125.146 120.400 0.013 0.000 1.995 83 K HA -0.053 4.267 4.320 0.000 0.000 0.207 83 K C 0.818 177.427 176.600 0.015 0.000 1.041 83 K CA 1.106 57.400 56.287 0.012 0.000 0.942 83 K CB 0.346 32.852 32.500 0.009 0.000 0.731 83 K HN 0.772 nan 8.250 nan 0.000 0.439 84 Q N 0.213 120.023 119.800 0.015 0.000 2.377 84 Q HA 0.516 4.856 4.340 0.000 0.000 0.271 84 Q C -0.381 175.633 176.000 0.024 0.000 1.077 84 Q CA -0.826 54.988 55.803 0.019 0.000 0.820 84 Q CB 2.317 31.064 28.738 0.014 0.000 1.347 84 Q HN 0.050 nan 8.270 nan 0.000 0.444 85 V N -2.920 117.014 119.914 0.034 0.000 3.087 85 V HA 0.965 5.085 4.120 0.000 0.000 0.312 85 V C -1.568 174.559 176.094 0.054 0.000 1.482 85 V CA -0.607 61.718 62.300 0.041 0.000 1.015 85 V CB 1.127 32.981 31.823 0.051 0.000 1.055 85 V HN 1.080 nan 8.190 nan 0.000 0.478 86 A N 0.345 123.202 122.820 0.061 0.000 2.355 86 A HA 0.847 5.167 4.320 0.000 0.000 0.317 86 A C -1.240 176.421 177.584 0.128 0.000 1.094 86 A CA -0.413 51.667 52.037 0.072 0.000 0.764 86 A CB 1.199 20.211 19.000 0.020 0.000 1.230 86 A HN 1.444 nan 8.150 nan 0.000 0.448 87 F N 2.988 122.934 119.950 -0.007 0.000 2.421 87 F HA 0.330 4.857 4.527 0.000 0.000 0.358 87 F C 0.618 176.410 175.800 -0.013 0.000 1.115 87 F CA -0.623 57.385 58.000 0.013 0.000 1.160 87 F CB 0.542 39.571 39.000 0.049 0.000 1.123 87 F HN 0.794 nan 8.300 nan 0.000 0.508 88 D N 3.676 123.695 120.400 -0.635 0.000 2.166 88 D HA 0.138 4.778 4.640 0.000 0.000 0.295 88 D C -0.270 175.555 176.300 -0.792 0.000 1.145 88 D CA 0.444 54.082 54.000 -0.604 0.000 0.901 88 D CB 0.262 40.866 40.800 -0.327 0.000 0.957 88 D HN 0.542 nan 8.370 nan 0.000 0.301 89 R N -1.063 119.152 120.500 -0.475 0.000 1.688 89 R HA -0.032 4.308 4.340 0.000 0.000 0.399 89 R C 0.598 176.816 176.300 -0.137 0.000 1.219 89 R CA 0.878 56.843 56.100 -0.225 0.000 0.891 89 R CB -1.560 28.665 30.300 -0.126 0.000 2.839 89 R HN 0.495 nan 8.270 nan 0.000 0.493 90 G N 5.402 114.135 108.800 -0.112 0.000 2.652 90 G HA2 -0.245 3.715 3.960 0.000 0.000 0.189 90 G HA3 -0.245 3.715 3.960 0.000 0.000 0.189 90 G C -1.081 173.815 174.900 -0.006 0.000 1.331 90 G CA 0.625 45.648 45.100 -0.128 0.000 0.875 90 G HN 0.657 nan 8.290 nan 0.000 0.672 91 P HA -0.136 nan 4.420 nan 0.000 0.249 91 P C 1.131 178.563 177.300 0.221 0.000 1.227 91 P CA 1.169 64.292 63.100 0.038 0.000 0.753 91 P CB -0.566 31.091 31.700 -0.072 0.000 0.966 92 Y N 0.653 120.945 120.300 -0.013 0.000 1.657 92 Y HA -0.380 4.170 4.550 -0.000 0.000 0.129 92 Y C 1.195 177.161 175.900 0.110 0.000 0.911 92 Y CA 1.565 59.695 58.100 0.050 0.000 0.638 92 Y CB -2.232 36.239 38.460 0.017 0.000 0.592 92 Y HN 0.130 nan 8.280 nan 0.000 0.685 93 K N -0.891 118.924 120.400 -0.975 0.000 3.241 93 K HA -0.255 4.065 4.320 0.000 0.000 0.270 93 K C -0.763 175.698 176.600 -0.232 0.000 1.118 93 K CA 1.009 56.929 56.287 -0.611 0.000 0.792 93 K CB -2.518 29.860 32.500 -0.203 0.000 1.283 93 K HN 0.788 nan 8.250 nan 0.000 0.480 94 Y N 1.976 122.079 120.300 -0.328 0.000 2.576 94 Y HA -0.018 4.532 4.550 -0.000 0.000 0.419 94 Y C 0.454 176.424 175.900 0.118 0.000 1.280 94 Y CA 2.190 60.329 58.100 0.065 0.000 1.719 94 Y CB -0.272 38.278 38.460 0.150 0.000 1.171 94 Y HN 0.583 nan 8.280 nan 0.000 0.462 95 H N 2.513 121.387 119.070 -0.326 0.000 2.863 95 H HA 0.442 4.998 4.556 0.000 0.000 0.274 95 H C 1.048 176.250 175.328 -0.210 0.000 1.457 95 H CA -0.275 55.614 56.048 -0.265 0.000 1.151 95 H CB 0.380 30.069 29.762 -0.122 0.000 1.844 95 H HN 0.552 nan 8.280 nan 0.000 0.562 96 G N 1.366 109.369 108.800 -1.328 0.000 2.860 96 G HA2 -0.465 3.495 3.960 0.000 0.000 0.347 96 G HA3 -0.465 3.495 3.960 0.000 0.000 0.347 96 G C 1.158 175.839 174.900 -0.366 0.000 1.146 96 G CA 2.025 46.633 45.100 -0.820 0.000 1.064 96 G HN 0.982 nan 8.290 nan 0.000 0.857 97 R N 1.950 122.318 120.500 -0.220 0.000 2.416 97 R HA 0.119 4.459 4.340 0.000 0.000 0.205 97 R C 0.741 176.981 176.300 -0.100 0.000 1.150 97 R CA 0.646 56.681 56.100 -0.108 0.000 1.139 97 R CB -2.019 28.267 30.300 -0.023 0.000 0.861 97 R HN 0.553 nan 8.270 nan 0.000 0.480 98 V N 3.183 122.979 119.914 -0.198 0.000 2.742 98 V HA -0.138 3.982 4.120 0.000 0.000 0.302 98 V C 0.914 176.926 176.094 -0.136 0.000 1.133 98 V CA 0.997 63.163 62.300 -0.224 0.000 1.284 98 V CB 0.071 31.686 31.823 -0.347 0.000 0.850 98 V HN 0.311 nan 8.190 nan 0.000 0.494 99 K N 4.820 125.134 120.400 -0.143 0.000 3.173 99 K HA 0.305 4.625 4.320 0.000 0.000 0.255 99 K C 0.925 177.446 176.600 -0.133 0.000 1.235 99 K CA 0.097 56.306 56.287 -0.130 0.000 1.250 99 K CB 0.230 32.636 32.500 -0.157 0.000 1.382 99 K HN 0.744 nan 8.250 nan 0.000 0.421 100 A N 1.709 124.476 122.820 -0.089 0.000 2.510 100 A HA 0.017 4.337 4.320 0.000 0.000 0.232 100 A C 0.582 178.140 177.584 -0.044 0.000 1.715 100 A CA -0.136 51.873 52.037 -0.047 0.000 1.612 100 A CB -1.215 17.773 19.000 -0.020 0.000 0.795 100 A HN 0.377 nan 8.150 nan 0.000 0.637 101 L N -3.116 118.071 121.223 -0.059 0.000 2.418 101 L HA 0.801 5.141 4.340 0.000 0.000 0.265 101 L C 0.739 177.589 176.870 -0.032 0.000 1.143 101 L CA -0.710 54.105 54.840 -0.042 0.000 0.809 101 L CB -0.834 41.200 42.059 -0.042 0.000 1.124 101 L HN 0.223 nan 8.230 nan 0.000 0.456 102 A N 0.175 122.982 122.820 -0.021 0.000 2.933 102 A HA 0.405 4.725 4.320 0.000 0.000 0.186 102 A C 0.782 178.358 177.584 -0.013 0.000 2.018 102 A CA 0.749 52.777 52.037 -0.015 0.000 0.978 102 A CB -0.511 18.483 19.000 -0.010 0.000 1.847 102 A HN 0.941 nan 8.150 nan 0.000 0.825 103 E N -2.066 118.130 120.200 -0.008 0.000 3.180 103 E HA -0.219 4.131 4.350 0.000 0.000 0.321 103 E C 0.824 177.424 176.600 -0.001 0.000 1.452 103 E CA 1.381 57.779 56.400 -0.004 0.000 1.710 103 E CB -1.955 27.743 29.700 -0.003 0.000 1.867 103 E HN 1.581 nan 8.360 nan 0.000 0.513 104 G N 0.443 109.245 108.800 0.003 0.000 2.241 104 G HA2 0.163 4.123 3.960 0.000 0.000 0.235 104 G HA3 0.163 4.123 3.960 0.000 0.000 0.235 104 G C 0.494 175.397 174.900 0.006 0.000 1.127 104 G CA 0.774 45.879 45.100 0.009 0.000 0.867 104 G HN 0.695 nan 8.290 nan 0.000 0.473 105 A N 3.431 126.257 122.820 0.009 0.000 2.734 105 A HA 0.232 4.552 4.320 0.000 0.000 0.279 105 A C 1.990 179.581 177.584 0.012 0.000 1.386 105 A CA -0.226 51.816 52.037 0.007 0.000 0.987 105 A CB -0.188 18.816 19.000 0.006 0.000 1.041 105 A HN 0.666 nan 8.150 nan 0.000 0.569 106 R N 0.923 121.433 120.500 0.017 0.000 2.339 106 R HA -0.057 4.283 4.340 0.000 0.000 0.199 106 R C -0.121 176.190 176.300 0.019 0.000 1.018 106 R CA 0.987 57.106 56.100 0.032 0.000 1.036 106 R CB -0.716 29.618 30.300 0.057 0.000 0.899 106 R HN 0.603 nan 8.270 nan 0.000 0.473 107 E N -1.127 119.076 120.200 0.005 0.000 7.804 107 E HA -0.174 4.176 4.350 0.000 0.000 0.466 107 E C -0.025 176.567 176.600 -0.012 0.000 0.570 107 E CA 1.512 57.910 56.400 -0.003 0.000 0.997 107 E CB -0.852 28.848 29.700 0.000 0.000 0.977 107 E HN 0.609 nan 8.360 nan 0.000 0.297 108 G N 0.000 108.792 108.800 -0.014 0.000 5.446 108 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 108 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 108 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 108 G HN 0.000 nan 8.290 nan 0.000 0.925