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 3kif_1_E DATA FIRST_RESID 13 DATA SEQUENCE NWMGRAKEIG NGGWDQFQFL FFDPNGYLYA VSNDKLYKAS PPQSDTDNWI DATA SEQUENCE ARATEIGSGG WSGFKFLFFH PNGYLYAVRG QRFYKALPPV SNQ 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.590 175.510 0.134 0.000 1.280 13 N CA 0.000 53.109 53.050 0.098 0.000 0.885 13 N CB 0.000 38.526 38.487 0.065 0.000 1.341 14 W N 4.998 126.294 121.300 -0.006 0.000 2.407 14 W HA 0.027 4.687 4.660 0.001 0.000 0.305 14 W C 1.603 178.116 176.519 -0.011 0.000 1.196 14 W CA 1.093 58.433 57.345 -0.009 0.000 1.311 14 W CB 0.054 29.509 29.460 -0.008 0.000 1.135 14 W HN 0.586 nan 8.180 nan 0.000 0.514 15 M N 0.300 120.043 119.600 0.238 0.000 2.149 15 M HA -0.126 4.354 4.480 -0.000 0.000 0.261 15 M C 2.138 178.373 176.300 -0.108 0.000 1.064 15 M CA 2.012 57.350 55.300 0.063 0.000 1.102 15 M CB -1.793 30.906 32.600 0.165 0.000 1.369 15 M HN 0.273 nan 8.290 nan 0.000 0.408 16 G N 0.535 109.297 108.800 -0.063 0.000 2.403 16 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 16 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 16 G C 1.412 176.235 174.900 -0.128 0.000 1.154 16 G CA 0.540 45.595 45.100 -0.075 0.000 0.784 16 G HN 0.615 nan 8.290 nan 0.000 0.538 17 R N 0.235 120.630 120.500 -0.176 0.000 2.310 17 R HA 0.563 4.903 4.340 -0.000 0.000 0.202 17 R C 0.960 177.058 176.300 -0.336 0.000 0.933 17 R CA 0.405 56.379 56.100 -0.210 0.000 1.054 17 R CB -0.033 30.167 30.300 -0.167 0.000 0.985 17 R HN 0.188 nan 8.270 nan 0.000 0.489 18 A N 1.978 124.518 122.820 -0.466 0.000 2.388 18 A HA 0.248 4.568 4.320 -0.000 0.000 0.257 18 A C -0.455 176.930 177.584 -0.331 0.000 1.095 18 A CA -0.555 51.131 52.037 -0.585 0.000 0.791 18 A CB 0.558 19.002 19.000 -0.926 0.000 1.029 18 A HN 0.293 nan 8.150 nan 0.000 0.489 19 K N 1.739 121.968 120.400 -0.286 0.000 2.276 19 K HA 0.221 4.541 4.320 -0.000 0.000 0.285 19 K C -0.049 176.451 176.600 -0.168 0.000 1.062 19 K CA 0.072 56.249 56.287 -0.182 0.000 0.918 19 K CB 0.556 32.972 32.500 -0.141 0.000 1.055 19 K HN 0.696 nan 8.250 nan 0.000 0.477 20 E N 5.023 125.146 120.200 -0.128 0.000 2.223 20 E HA 0.117 4.467 4.350 -0.000 0.000 0.282 20 E C 0.068 176.607 176.600 -0.101 0.000 1.046 20 E CA -0.256 56.079 56.400 -0.109 0.000 0.857 20 E CB 0.351 30.010 29.700 -0.069 0.000 1.055 20 E HN 0.738 nan 8.360 nan 0.000 0.409 21 I N 1.576 122.056 120.570 -0.150 0.000 3.833 21 I HA 0.565 4.735 4.170 -0.000 0.000 0.328 21 I C 0.248 176.286 176.117 -0.131 0.000 1.554 21 I CA -0.592 60.624 61.300 -0.139 0.000 1.116 21 I CB 0.826 38.719 38.000 -0.179 0.000 1.182 21 I HN 0.441 nan 8.210 nan 0.000 0.459 22 G N 2.023 110.776 108.800 -0.078 0.000 2.503 22 G HA2 0.158 4.118 3.960 -0.000 0.000 0.305 22 G HA3 0.158 4.118 3.960 -0.000 0.000 0.305 22 G C -0.550 174.486 174.900 0.227 0.000 1.575 22 G CA -0.184 45.023 45.100 0.179 0.000 0.890 22 G HN 0.169 nan 8.290 nan 0.000 0.612 23 N N 0.340 119.219 118.700 0.299 0.000 2.348 23 N HA 0.416 5.156 4.740 -0.000 0.000 0.183 23 N C 0.855 176.488 175.510 0.205 0.000 1.094 23 N CA 0.978 54.143 53.050 0.192 0.000 0.885 23 N CB 1.015 39.577 38.487 0.125 0.000 1.065 23 N HN 1.063 nan 8.380 nan 0.000 0.472 24 G N -3.035 105.912 108.800 0.246 0.000 2.687 24 G HA2 0.484 4.444 3.960 -0.000 0.000 0.291 24 G HA3 0.484 4.444 3.960 -0.000 0.000 0.291 24 G C 0.367 175.240 174.900 -0.045 0.000 1.420 24 G CA -0.246 44.935 45.100 0.135 0.000 0.796 24 G HN 0.670 nan 8.290 nan 0.000 0.485 25 G N -1.365 107.356 108.800 -0.131 0.000 2.220 25 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.269 25 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.269 25 G C 1.108 175.725 174.900 -0.472 0.000 0.977 25 G CA 1.285 46.181 45.100 -0.339 0.000 0.634 25 G HN 0.733 nan 8.290 nan 0.000 0.539 26 W N 1.843 123.198 121.300 0.091 0.000 2.525 26 W HA 0.122 4.781 4.660 -0.001 0.000 0.259 26 W C 2.317 178.945 176.519 0.182 0.000 1.253 26 W CA 1.037 58.524 57.345 0.237 0.000 1.262 26 W CB -0.082 29.478 29.460 0.167 0.000 1.122 26 W HN 0.575 nan 8.180 nan 0.000 0.607 27 D N 0.815 121.295 120.400 0.134 0.000 2.269 27 D HA -0.217 4.423 4.640 -0.000 0.000 0.208 27 D C 1.693 177.978 176.300 -0.025 0.000 0.963 27 D CA 1.212 55.260 54.000 0.080 0.000 0.864 27 D CB -0.742 40.081 40.800 0.038 0.000 0.936 27 D HN 0.453 nan 8.370 nan 0.000 0.505 28 Q N -0.024 119.634 119.800 -0.235 0.000 2.435 28 Q HA -0.013 4.327 4.340 -0.000 0.000 0.207 28 Q C -0.054 175.783 176.000 -0.272 0.000 0.956 28 Q CA 0.056 55.663 55.803 -0.326 0.000 0.917 28 Q CB -0.235 28.189 28.738 -0.524 0.000 0.997 28 Q HN 0.100 nan 8.270 nan 0.000 0.497 29 F N 1.506 121.489 119.950 0.055 0.000 2.375 29 F HA 0.195 4.722 4.527 -0.001 0.000 0.333 29 F C 1.418 177.270 175.800 0.088 0.000 1.104 29 F CA -0.598 57.470 58.000 0.113 0.000 1.149 29 F CB 1.289 40.383 39.000 0.158 0.000 1.190 29 F HN 0.006 nan 8.300 nan 0.000 0.533 30 Q N 1.254 121.239 119.800 0.308 0.000 2.396 30 Q HA 0.216 4.556 4.340 -0.000 0.000 0.209 30 Q C -0.972 174.890 176.000 -0.230 0.000 0.906 30 Q CA 0.650 56.463 55.803 0.017 0.000 0.927 30 Q CB 0.425 29.172 28.738 0.016 0.000 1.069 30 Q HN 0.568 nan 8.270 nan 0.000 0.523 31 F N -0.190 119.983 119.950 0.371 0.000 2.631 31 F HA 0.545 5.072 4.527 0.001 0.000 0.308 31 F C -1.173 174.870 175.800 0.405 0.000 1.097 31 F CA -1.008 57.234 58.000 0.402 0.000 0.952 31 F CB 2.120 41.426 39.000 0.509 0.000 1.307 31 F HN -0.131 nan 8.300 nan 0.000 0.450 32 L N 4.331 125.951 121.223 0.661 0.000 2.737 32 L HA 0.648 4.988 4.340 -0.000 0.000 0.261 32 L C -1.794 175.237 176.870 0.269 0.000 0.949 32 L CA -0.356 54.615 54.840 0.218 0.000 0.952 32 L CB 1.238 43.312 42.059 0.025 0.000 1.337 32 L HN 0.506 nan 8.230 nan 0.000 0.430 33 F N 2.112 122.020 119.950 -0.069 0.000 2.773 33 F HA 0.728 5.255 4.527 -0.000 0.000 0.314 33 F C -1.806 173.896 175.800 -0.163 0.000 1.160 33 F CA -1.365 56.601 58.000 -0.057 0.000 0.920 33 F CB 0.747 39.853 39.000 0.176 0.000 1.323 33 F HN 0.114 nan 8.300 nan 0.000 0.457 34 F N 1.324 121.454 119.950 0.300 0.000 2.470 34 F HA 0.492 5.019 4.527 -0.000 0.000 0.329 34 F C 0.201 176.080 175.800 0.132 0.000 1.072 34 F CA -0.596 57.511 58.000 0.178 0.000 0.989 34 F CB 1.271 40.342 39.000 0.117 0.000 1.193 34 F HN 0.661 nan 8.300 nan 0.000 0.481 35 D N 1.352 121.760 120.400 0.012 0.000 2.432 35 D HA 0.305 4.945 4.640 -0.000 0.000 0.258 35 D C -2.322 173.876 176.300 -0.170 0.000 1.146 35 D CA -2.125 51.411 54.000 -0.773 0.000 1.015 35 D CB 0.075 40.089 40.800 -1.309 0.000 1.107 35 D HN 0.134 nan 8.370 nan 0.000 0.529 36 P HA 0.010 nan 4.420 nan 0.000 0.230 36 P C 0.113 177.417 177.300 0.007 0.000 1.158 36 P CA 0.923 64.017 63.100 -0.010 0.000 0.769 36 P CB -0.037 31.682 31.700 0.032 0.000 0.807 37 N N -1.474 117.250 118.700 0.040 0.000 2.336 37 N HA 0.162 4.902 4.740 -0.000 0.000 0.189 37 N C 0.933 176.455 175.510 0.020 0.000 1.113 37 N CA 0.471 53.572 53.050 0.085 0.000 0.858 37 N CB 0.053 38.665 38.487 0.209 0.000 0.970 37 N HN 0.032 nan 8.380 nan 0.000 0.471 38 G N 0.364 109.178 108.800 0.023 0.000 2.132 38 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.228 38 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.228 38 G C -0.506 174.443 174.900 0.081 0.000 1.000 38 G CA -0.384 44.651 45.100 -0.108 0.000 0.693 38 G HN 0.304 nan 8.290 nan 0.000 0.515 39 Y N -1.052 119.390 120.300 0.237 0.000 2.319 39 Y HA 0.545 5.095 4.550 -0.000 0.000 0.328 39 Y C 0.734 176.877 175.900 0.405 0.000 1.133 39 Y CA -0.704 57.559 58.100 0.270 0.000 1.265 39 Y CB 1.202 39.759 38.460 0.162 0.000 1.218 39 Y HN 0.258 nan 8.280 nan 0.000 0.508 40 L N 4.309 125.787 121.223 0.426 0.000 2.312 40 L HA 0.422 4.762 4.340 -0.000 0.000 0.281 40 L C -1.650 175.277 176.870 0.094 0.000 1.070 40 L CA -0.691 54.193 54.840 0.073 0.000 0.805 40 L CB 0.142 42.137 42.059 -0.106 0.000 1.174 40 L HN 0.464 nan 8.230 nan 0.000 0.434 41 Y N 3.533 123.620 120.300 -0.355 0.000 2.429 41 Y HA 0.802 5.352 4.550 -0.000 0.000 0.342 41 Y C -0.015 175.629 175.900 -0.426 0.000 1.004 41 Y CA -0.317 57.542 58.100 -0.402 0.000 1.075 41 Y CB 2.215 40.158 38.460 -0.862 0.000 1.214 41 Y HN 0.772 nan 8.280 nan 0.000 0.455 42 A N 2.028 124.893 122.820 0.075 0.000 2.517 42 A HA 0.747 5.067 4.320 -0.000 0.000 0.297 42 A C -2.019 175.827 177.584 0.437 0.000 1.050 42 A CA -0.651 51.478 52.037 0.155 0.000 0.694 42 A CB 1.054 19.985 19.000 -0.115 0.000 1.277 42 A HN 0.439 nan 8.150 nan 0.000 0.400 43 V N 1.535 121.803 119.914 0.590 0.000 2.398 43 V HA 0.782 4.902 4.120 -0.000 0.000 0.286 43 V C 0.248 176.751 176.094 0.683 0.000 1.026 43 V CA -0.239 62.432 62.300 0.619 0.000 0.868 43 V CB 1.437 33.697 31.823 0.729 0.000 0.982 43 V HN 0.992 nan 8.190 nan 0.000 0.443 44 S N 4.096 120.164 115.700 0.615 0.000 2.548 44 S HA 0.428 4.898 4.470 -0.000 0.000 0.276 44 S C -0.008 174.783 174.600 0.319 0.000 1.129 44 S CA -0.708 57.746 58.200 0.425 0.000 0.931 44 S CB 0.919 64.332 63.200 0.356 0.000 1.068 44 S HN 0.855 nan 8.310 nan 0.000 0.480 45 N N 3.086 121.897 118.700 0.186 0.000 2.702 45 N HA -0.216 4.524 4.740 -0.000 0.000 0.255 45 N C 0.098 175.724 175.510 0.194 0.000 0.983 45 N CA 1.629 54.772 53.050 0.155 0.000 0.768 45 N CB -1.207 37.354 38.487 0.123 0.000 0.918 45 N HN 0.957 nan 8.380 nan 0.000 0.540 46 D N -2.298 118.252 120.400 0.251 0.000 2.946 46 D HA -0.182 4.458 4.640 -0.000 0.000 0.202 46 D C -0.488 176.027 176.300 0.358 0.000 1.068 46 D CA 1.721 55.894 54.000 0.288 0.000 1.011 46 D CB -0.498 40.411 40.800 0.181 0.000 1.105 46 D HN 0.655 nan 8.370 nan 0.000 0.425 47 K N -0.313 120.241 120.400 0.256 0.000 2.156 47 K HA 0.646 4.966 4.320 -0.000 0.000 0.250 47 K C -0.713 175.749 176.600 -0.230 0.000 0.955 47 K CA -1.020 55.281 56.287 0.022 0.000 0.855 47 K CB 1.910 34.309 32.500 -0.169 0.000 1.101 47 K HN 0.018 nan 8.250 nan 0.000 0.434 48 L N 2.698 123.541 121.223 -0.633 0.000 2.322 48 L HA 0.448 4.788 4.340 -0.000 0.000 0.281 48 L C -1.734 174.719 176.870 -0.695 0.000 1.014 48 L CA -0.275 54.140 54.840 -0.709 0.000 0.815 48 L CB 0.642 41.907 42.059 -1.324 0.000 1.247 48 L HN 0.475 nan 8.230 nan 0.000 0.421 49 Y N 3.768 123.985 120.300 -0.140 0.000 2.462 49 Y HA 0.641 5.191 4.550 -0.000 0.000 0.346 49 Y C -0.283 175.467 175.900 -0.249 0.000 0.976 49 Y CA -0.732 57.273 58.100 -0.158 0.000 1.044 49 Y CB 1.966 40.411 38.460 -0.025 0.000 1.230 49 Y HN 0.484 nan 8.280 nan 0.000 0.455 50 K N 1.883 122.156 120.400 -0.212 0.000 2.468 50 K HA 0.940 5.260 4.320 -0.000 0.000 0.252 50 K C -1.681 174.791 176.600 -0.213 0.000 0.932 50 K CA -0.557 55.492 56.287 -0.396 0.000 0.794 50 K CB 1.881 33.998 32.500 -0.639 0.000 1.241 50 K HN 0.855 nan 8.250 nan 0.000 0.428 51 A N 1.175 124.038 122.820 0.073 0.000 2.489 51 A HA 0.362 4.682 4.320 -0.000 0.000 0.293 51 A C -1.258 176.597 177.584 0.451 0.000 1.004 51 A CA -0.658 51.478 52.037 0.165 0.000 0.626 51 A CB 0.527 19.372 19.000 -0.258 0.000 1.345 51 A HN 0.784 nan 8.150 nan 0.000 0.447 52 S N 1.451 117.325 115.700 0.291 0.000 2.560 52 S HA 0.512 4.982 4.470 -0.000 0.000 0.284 52 S C -2.094 172.723 174.600 0.362 0.000 1.327 52 S CA -0.514 57.762 58.200 0.127 0.000 1.055 52 S CB -0.041 63.112 63.200 -0.078 0.000 0.868 52 S HN 0.604 nan 8.310 nan 0.000 0.506 53 P HA 0.198 nan 4.420 nan 0.000 0.269 53 P C -2.261 175.126 177.300 0.144 0.000 1.211 53 P CA -1.039 62.145 63.100 0.139 0.000 0.781 53 P CB -0.660 31.123 31.700 0.138 0.000 0.877 54 P HA 0.177 nan 4.420 nan 0.000 0.282 54 P C -0.123 177.194 177.300 0.028 0.000 1.287 54 P CA -0.061 63.125 63.100 0.143 0.000 0.792 54 P CB 0.947 32.748 31.700 0.169 0.000 1.163 55 Q N -1.605 118.221 119.800 0.043 0.000 2.089 55 Q HA 0.248 4.588 4.340 -0.000 0.000 0.227 55 Q C 0.189 176.186 176.000 -0.004 0.000 0.774 55 Q CA -0.218 55.586 55.803 0.002 0.000 0.960 55 Q CB 0.510 29.251 28.738 0.005 0.000 1.179 55 Q HN 0.509 nan 8.270 nan 0.000 0.460 56 S N -0.533 115.179 115.700 0.019 0.000 2.625 56 S HA 0.279 4.749 4.470 -0.000 0.000 0.271 56 S C -0.338 174.287 174.600 0.041 0.000 1.161 56 S CA -0.554 57.655 58.200 0.015 0.000 0.820 56 S CB 1.396 64.609 63.200 0.021 0.000 1.137 56 S HN -0.006 nan 8.310 nan 0.000 0.470 57 D N 1.417 121.840 120.400 0.039 0.000 2.309 57 D HA -0.041 4.599 4.640 -0.000 0.000 0.212 57 D C 1.602 177.960 176.300 0.096 0.000 0.968 57 D CA 1.865 55.909 54.000 0.075 0.000 0.882 57 D CB -0.386 40.449 40.800 0.058 0.000 0.918 57 D HN 0.810 nan 8.370 nan 0.000 0.503 58 T N -2.275 112.325 114.554 0.077 0.000 3.086 58 T HA -0.035 4.315 4.350 -0.000 0.000 0.250 58 T C 0.694 175.452 174.700 0.098 0.000 1.074 58 T CA -0.407 61.739 62.100 0.077 0.000 0.988 58 T CB 0.304 69.203 68.868 0.051 0.000 0.988 58 T HN -0.227 nan 8.240 nan 0.000 0.530 59 D N 3.443 123.918 120.400 0.125 0.000 2.455 59 D HA 0.039 4.679 4.640 -0.000 0.000 0.234 59 D C -0.102 176.332 176.300 0.224 0.000 1.224 59 D CA -0.176 53.919 54.000 0.159 0.000 0.999 59 D CB -0.434 40.469 40.800 0.172 0.000 1.072 59 D HN 0.199 nan 8.370 nan 0.000 0.514 60 N N 3.536 122.334 118.700 0.163 0.000 2.396 60 N HA -0.145 4.595 4.740 -0.000 0.000 0.287 60 N C 0.712 176.348 175.510 0.211 0.000 1.316 60 N CA 0.019 53.167 53.050 0.162 0.000 0.972 60 N CB -0.054 38.478 38.487 0.075 0.000 1.341 60 N HN 0.570 nan 8.380 nan 0.000 0.487 61 W N 5.008 126.376 121.300 0.114 0.000 2.441 61 W HA 0.029 4.689 4.660 0.001 0.000 0.302 61 W C 1.824 178.343 176.519 0.000 0.000 1.191 61 W CA 0.337 57.752 57.345 0.118 0.000 1.327 61 W CB -0.247 29.402 29.460 0.316 0.000 1.128 61 W HN 0.557 nan 8.180 nan 0.000 0.522 62 I N 1.370 122.009 120.570 0.114 0.000 2.361 62 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 62 I C 2.263 178.225 176.117 -0.258 0.000 1.133 62 I CA 2.073 63.258 61.300 -0.191 0.000 1.413 62 I CB -0.617 37.292 38.000 -0.150 0.000 1.073 62 I HN 0.060 nan 8.210 nan 0.000 0.424 63 A N 0.797 123.534 122.820 -0.139 0.000 2.119 63 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 63 A C 2.216 179.719 177.584 -0.135 0.000 1.153 63 A CA 1.216 53.185 52.037 -0.114 0.000 0.692 63 A CB -0.581 18.385 19.000 -0.057 0.000 0.799 63 A HN 0.628 nan 8.150 nan 0.000 0.458 64 R N -1.089 119.297 120.500 -0.191 0.000 2.393 64 R HA 0.553 4.893 4.340 -0.000 0.000 0.244 64 R C 0.546 176.649 176.300 -0.327 0.000 0.920 64 R CA 0.466 56.446 56.100 -0.200 0.000 1.076 64 R CB -0.194 30.028 30.300 -0.130 0.000 1.119 64 R HN 0.215 nan 8.270 nan 0.000 0.524 65 A N 1.378 123.890 122.820 -0.514 0.000 2.407 65 A HA 0.327 4.647 4.320 -0.000 0.000 0.248 65 A C -0.218 177.221 177.584 -0.242 0.000 1.082 65 A CA -0.156 51.523 52.037 -0.596 0.000 0.785 65 A CB 0.555 18.999 19.000 -0.926 0.000 1.020 65 A HN 0.299 nan 8.150 nan 0.000 0.489 66 T N 1.929 116.368 114.554 -0.191 0.000 2.780 66 T HA 0.225 4.575 4.350 -0.000 0.000 0.294 66 T C 0.278 174.930 174.700 -0.079 0.000 0.949 66 T CA -0.139 61.895 62.100 -0.111 0.000 1.074 66 T CB 0.639 69.432 68.868 -0.126 0.000 0.910 66 T HN 0.681 nan 8.240 nan 0.000 0.501 67 E N 3.747 123.910 120.200 -0.062 0.000 1.865 67 E HA 0.104 4.454 4.350 -0.000 0.000 0.269 67 E C 0.988 177.469 176.600 -0.198 0.000 1.177 67 E CA -0.283 55.984 56.400 -0.222 0.000 0.932 67 E CB -0.036 29.567 29.700 -0.161 0.000 1.066 67 E HN 0.747 nan 8.360 nan 0.000 0.405 68 I N 1.017 121.440 120.570 -0.244 0.000 3.419 68 I HA 0.329 4.499 4.170 -0.000 0.000 0.286 68 I C 0.837 176.873 176.117 -0.136 0.000 1.268 68 I CA -0.225 60.972 61.300 -0.172 0.000 1.414 68 I CB 0.547 38.442 38.000 -0.175 0.000 1.074 68 I HN 0.270 nan 8.210 nan 0.000 0.457 69 G N 0.176 108.831 108.800 -0.242 0.000 2.666 69 G HA2 0.454 4.414 3.960 -0.000 0.000 0.303 69 G HA3 0.454 4.414 3.960 -0.000 0.000 0.303 69 G C -0.068 174.893 174.900 0.102 0.000 1.412 69 G CA -0.304 44.830 45.100 0.057 0.000 0.979 69 G HN 0.039 nan 8.290 nan 0.000 0.507 70 S N 0.454 116.285 115.700 0.217 0.000 2.486 70 S HA 0.396 4.866 4.470 -0.000 0.000 0.220 70 S C 1.031 175.733 174.600 0.170 0.000 1.011 70 S CA 0.529 58.803 58.200 0.123 0.000 0.921 70 S CB 0.524 63.773 63.200 0.081 0.000 0.785 70 S HN 1.163 nan 8.310 nan 0.000 0.517 71 G N -1.438 107.513 108.800 0.253 0.000 2.673 71 G HA2 0.479 4.439 3.960 -0.000 0.000 0.292 71 G HA3 0.479 4.439 3.960 -0.000 0.000 0.292 71 G C 0.267 175.183 174.900 0.027 0.000 1.450 71 G CA 0.070 45.257 45.100 0.144 0.000 0.837 71 G HN 0.560 nan 8.290 nan 0.000 0.505 72 G N -1.078 107.707 108.800 -0.025 0.000 2.162 72 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 72 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 72 G C 0.910 175.660 174.900 -0.249 0.000 0.976 72 G CA 1.048 46.025 45.100 -0.206 0.000 0.655 72 G HN 0.751 nan 8.290 nan 0.000 0.533 73 W N 1.109 122.499 121.300 0.150 0.000 2.770 73 W HA 0.240 4.900 4.660 -0.001 0.000 0.256 73 W C 2.537 179.287 176.519 0.385 0.000 1.291 73 W CA 1.054 58.614 57.345 0.358 0.000 1.396 73 W CB 0.114 29.764 29.460 0.317 0.000 1.114 73 W HN 0.555 nan 8.180 nan 0.000 0.637 74 S N -0.998 114.919 115.700 0.362 0.000 2.593 74 S HA 0.120 4.590 4.470 -0.000 0.000 0.217 74 S C 1.767 176.454 174.600 0.144 0.000 0.966 74 S CA 0.610 58.993 58.200 0.306 0.000 0.914 74 S CB -0.335 62.990 63.200 0.207 0.000 0.776 74 S HN 0.162 nan 8.310 nan 0.000 0.523 75 G N 0.217 108.968 108.800 -0.083 0.000 2.920 75 G HA2 0.251 4.211 3.960 -0.000 0.000 0.208 75 G HA3 0.251 4.211 3.960 -0.000 0.000 0.208 75 G C -0.016 174.770 174.900 -0.189 0.000 1.159 75 G CA -0.362 44.618 45.100 -0.200 0.000 0.784 75 G HN 0.450 nan 8.290 nan 0.000 0.535 76 F N 0.040 120.107 119.950 0.194 0.000 2.399 76 F HA 0.389 4.916 4.527 -0.001 0.000 0.342 76 F C 1.464 177.436 175.800 0.286 0.000 1.106 76 F CA -0.640 57.485 58.000 0.209 0.000 1.196 76 F CB 1.801 40.901 39.000 0.167 0.000 1.163 76 F HN -0.129 nan 8.300 nan 0.000 0.547 77 K N 1.536 122.166 120.400 0.384 0.000 2.128 77 K HA 0.132 4.452 4.320 -0.000 0.000 0.202 77 K C -0.377 176.229 176.600 0.009 0.000 1.050 77 K CA 0.914 57.273 56.287 0.120 0.000 0.966 77 K CB 0.242 32.682 32.500 -0.100 0.000 0.759 77 K HN 0.412 nan 8.250 nan 0.000 0.454 78 F N 0.170 120.358 119.950 0.395 0.000 2.577 78 F HA 0.481 5.007 4.527 -0.001 0.000 0.318 78 F C -0.902 174.924 175.800 0.043 0.000 1.065 78 F CA -1.139 57.030 58.000 0.281 0.000 0.929 78 F CB 1.861 41.004 39.000 0.237 0.000 1.237 78 F HN -0.226 nan 8.300 nan 0.000 0.468 79 L N 4.511 125.700 121.223 -0.058 0.000 2.596 79 L HA 0.643 4.983 4.340 -0.000 0.000 0.265 79 L C -1.611 174.928 176.870 -0.552 0.000 0.962 79 L CA -0.586 53.950 54.840 -0.506 0.000 0.891 79 L CB 1.113 42.444 42.059 -1.213 0.000 1.248 79 L HN 0.486 nan 8.230 nan 0.000 0.410 80 F N 2.254 121.826 119.950 -0.630 0.000 2.741 80 F HA 0.664 5.192 4.527 0.001 0.000 0.311 80 F C -1.790 173.852 175.800 -0.264 0.000 1.149 80 F CA -1.604 56.078 58.000 -0.531 0.000 0.930 80 F CB 0.779 39.633 39.000 -0.243 0.000 1.312 80 F HN 0.135 nan 8.300 nan 0.000 0.450 81 F N 1.873 121.883 119.950 0.100 0.000 2.404 81 F HA 0.368 4.895 4.527 -0.000 0.000 0.339 81 F C 0.660 176.522 175.800 0.102 0.000 1.105 81 F CA -0.392 57.671 58.000 0.106 0.000 1.087 81 F CB 0.751 39.849 39.000 0.163 0.000 1.143 81 F HN 0.630 nan 8.300 nan 0.000 0.491 82 H N 5.047 124.256 119.070 0.230 0.000 2.629 82 H HA 0.167 4.723 4.556 0.000 0.000 0.357 82 H C -1.840 173.616 175.328 0.214 0.000 1.121 82 H CA -1.797 54.318 56.048 0.111 0.000 1.406 82 H CB 1.841 31.701 29.762 0.164 0.000 1.456 82 H HN 0.305 nan 8.280 nan 0.000 0.579 83 P HA -0.141 nan 4.420 nan 0.000 0.223 83 P C 0.655 178.156 177.300 0.335 0.000 1.144 83 P CA 1.126 64.327 63.100 0.168 0.000 0.783 83 P CB 0.099 31.821 31.700 0.037 0.000 0.771 84 N N -1.196 117.902 118.700 0.663 0.000 2.461 84 N HA 0.070 4.810 4.740 -0.000 0.000 0.188 84 N C 1.270 177.002 175.510 0.370 0.000 1.134 84 N CA 0.737 54.026 53.050 0.399 0.000 0.878 84 N CB -0.913 37.698 38.487 0.208 0.000 0.972 84 N HN 0.173 nan 8.380 nan 0.000 0.456 85 G N -1.485 107.555 108.800 0.401 0.000 2.195 85 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.246 85 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.246 85 G C -0.466 174.704 174.900 0.450 0.000 0.984 85 G CA 0.003 45.302 45.100 0.332 0.000 0.633 85 G HN 0.357 nan 8.290 nan 0.000 0.525 86 Y N -0.214 120.264 120.300 0.296 0.000 2.346 86 Y HA 0.583 5.132 4.550 -0.000 0.000 0.330 86 Y C 0.638 176.628 175.900 0.150 0.000 1.178 86 Y CA -0.633 57.569 58.100 0.170 0.000 1.331 86 Y CB 1.169 39.640 38.460 0.018 0.000 1.253 86 Y HN 0.233 nan 8.280 nan 0.000 0.529 87 L N 4.526 125.701 121.223 -0.080 0.000 2.275 87 L HA 0.409 4.749 4.340 -0.000 0.000 0.288 87 L C -1.624 175.053 176.870 -0.321 0.000 1.046 87 L CA -0.723 53.849 54.840 -0.445 0.000 0.805 87 L CB -0.078 41.626 42.059 -0.591 0.000 1.193 87 L HN 0.419 nan 8.230 nan 0.000 0.426 88 Y N 3.607 123.544 120.300 -0.605 0.000 2.446 88 Y HA 0.818 5.368 4.550 0.000 0.000 0.338 88 Y C 0.143 175.771 175.900 -0.454 0.000 1.055 88 Y CA -0.468 57.304 58.100 -0.547 0.000 1.101 88 Y CB 2.124 40.091 38.460 -0.821 0.000 1.221 88 Y HN 0.740 nan 8.280 nan 0.000 0.460 89 A N 1.547 124.409 122.820 0.069 0.000 2.547 89 A HA 0.752 5.072 4.320 -0.000 0.000 0.297 89 A C -2.035 175.909 177.584 0.600 0.000 1.056 89 A CA -0.655 51.443 52.037 0.102 0.000 0.688 89 A CB 1.109 19.863 19.000 -0.409 0.000 1.282 89 A HN 0.443 nan 8.150 nan 0.000 0.400 90 V N 2.293 122.596 119.914 0.648 0.000 2.384 90 V HA 0.630 4.750 4.120 -0.000 0.000 0.287 90 V C 0.174 176.645 176.094 0.628 0.000 1.020 90 V CA -0.452 62.235 62.300 0.644 0.000 0.850 90 V CB 1.447 33.571 31.823 0.503 0.000 0.987 90 V HN 0.864 nan 8.190 nan 0.000 0.436 91 R N 3.397 124.227 120.500 0.550 0.000 2.451 91 R HA 0.606 4.946 4.340 -0.000 0.000 0.307 91 R C 0.803 177.231 176.300 0.214 0.000 0.965 91 R CA 0.605 56.872 56.100 0.277 0.000 0.865 91 R CB 1.388 31.703 30.300 0.026 0.000 1.174 91 R HN 1.003 nan 8.270 nan 0.000 0.455 92 G N 2.851 111.727 108.800 0.126 0.000 2.596 92 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.304 92 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.304 92 G C 0.508 175.474 174.900 0.111 0.000 1.189 92 G CA 0.393 45.548 45.100 0.091 0.000 0.986 92 G HN 0.629 nan 8.290 nan 0.000 0.548 93 Q N 0.976 120.833 119.800 0.095 0.000 2.389 93 Q HA 0.079 4.419 4.340 -0.000 0.000 0.204 93 Q C 1.497 177.555 176.000 0.097 0.000 0.944 93 Q CA 0.667 56.518 55.803 0.080 0.000 0.908 93 Q CB 0.326 29.095 28.738 0.052 0.000 1.002 93 Q HN 0.555 nan 8.270 nan 0.000 0.493 94 R N 0.034 120.620 120.500 0.142 0.000 2.536 94 R HA 0.367 4.707 4.340 -0.000 0.000 0.279 94 R C -0.807 175.618 176.300 0.209 0.000 1.001 94 R CA -0.523 55.616 56.100 0.065 0.000 1.027 94 R CB 1.062 31.305 30.300 -0.096 0.000 1.096 94 R HN -0.125 nan 8.270 nan 0.000 0.502 95 F N 2.458 122.299 119.950 -0.182 0.000 2.507 95 F HA 0.469 4.996 4.527 0.001 0.000 0.325 95 F C -1.309 174.365 175.800 -0.211 0.000 1.116 95 F CA -1.586 56.411 58.000 -0.005 0.000 0.930 95 F CB 0.890 39.913 39.000 0.039 0.000 1.146 95 F HN 0.394 nan 8.300 nan 0.000 0.447 96 Y N 2.984 123.312 120.300 0.047 0.000 2.638 96 Y HA 0.614 5.164 4.550 -0.000 0.000 0.339 96 Y C -0.730 174.886 175.900 -0.473 0.000 1.084 96 Y CA -1.251 56.730 58.100 -0.197 0.000 1.068 96 Y CB 2.016 40.442 38.460 -0.056 0.000 1.294 96 Y HN 0.517 nan 8.280 nan 0.000 0.480 97 K N 0.682 120.900 120.400 -0.303 0.000 2.562 97 K HA 0.978 5.298 4.320 -0.000 0.000 0.267 97 K C -1.980 174.480 176.600 -0.233 0.000 0.938 97 K CA -0.793 55.141 56.287 -0.589 0.000 0.840 97 K CB 2.654 34.450 32.500 -1.174 0.000 1.390 97 K HN 1.051 nan 8.250 nan 0.000 0.428 98 A N 2.181 124.921 122.820 -0.134 0.000 2.550 98 A HA 0.337 4.657 4.320 -0.000 0.000 0.295 98 A C -1.541 175.878 177.584 -0.276 0.000 1.001 98 A CA -0.987 51.013 52.037 -0.062 0.000 0.660 98 A CB 0.664 19.622 19.000 -0.069 0.000 1.308 98 A HN 0.628 nan 8.150 nan 0.000 0.426 99 L N 2.376 123.280 121.223 -0.531 0.000 2.485 99 L HA 0.250 4.590 4.340 -0.000 0.000 0.275 99 L C -1.478 175.284 176.870 -0.180 0.000 1.207 99 L CA -1.030 53.504 54.840 -0.510 0.000 0.855 99 L CB 0.306 42.085 42.059 -0.467 0.000 1.114 99 L HN 0.592 nan 8.230 nan 0.000 0.485 100 P HA 0.209 nan 4.420 nan 0.000 0.272 100 P C -2.573 174.770 177.300 0.071 0.000 1.230 100 P CA -1.076 62.054 63.100 0.050 0.000 0.788 100 P CB -0.100 31.737 31.700 0.228 0.000 0.949 101 P HA 0.194 nan 4.420 nan 0.000 0.279 101 P C 0.054 177.376 177.300 0.038 0.000 1.276 101 P CA -0.398 62.743 63.100 0.069 0.000 0.801 101 P CB 1.214 32.985 31.700 0.118 0.000 1.127 102 V N -1.275 118.642 119.914 0.004 0.000 3.548 102 V HA 0.160 4.280 4.120 -0.000 0.000 0.279 102 V C 0.675 176.743 176.094 -0.043 0.000 1.446 102 V CA 0.716 62.998 62.300 -0.031 0.000 1.023 102 V CB 0.602 32.407 31.823 -0.030 0.000 0.820 102 V HN 0.829 nan 8.190 nan 0.000 0.438 103 S N 0.340 116.026 115.700 -0.023 0.000 2.550 103 S HA 0.270 4.740 4.470 -0.000 0.000 0.270 103 S C 0.292 174.888 174.600 -0.006 0.000 1.145 103 S CA -0.063 58.121 58.200 -0.027 0.000 0.852 103 S CB 1.562 64.751 63.200 -0.018 0.000 1.119 103 S HN 0.358 nan 8.310 nan 0.000 0.465 104 N N 2.223 120.916 118.700 -0.013 0.000 2.521 104 N HA 0.083 4.823 4.740 -0.000 0.000 0.188 104 N C 0.280 175.805 175.510 0.026 0.000 1.146 104 N CA 0.491 53.551 53.050 0.016 0.000 0.893 104 N CB -0.162 38.325 38.487 -0.000 0.000 0.975 104 N HN 0.525 nan 8.380 nan 0.000 0.451 105 Q N 0.000 119.808 119.800 0.013 0.000 2.315 105 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 105 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 105 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 105 Q HN 0.000 nan 8.270 nan 0.000 0.481