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 2xuy_1_R DATA FIRST_RESID 19 DATA SEQUENCE KAKVKATLGE FDLRDYRNVE VLKRFLSETG KILPRRRTGL SAKEQRILAK DATA SEQUENCE TIKRARILGL LPFTEKLVRK 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 19 K HA 0.000 nan 4.320 nan 0.000 0.000 19 K C 0.000 176.597 176.600 -0.005 0.000 0.000 19 K CA 0.000 56.285 56.287 -0.003 0.000 0.000 19 K CB 0.000 32.498 32.500 -0.004 0.000 0.000 20 A N 1.732 124.547 122.820 -0.009 0.000 2.667 20 A HA 0.409 4.729 4.320 -0.000 0.000 0.291 20 A C -1.203 176.371 177.584 -0.018 0.000 1.123 20 A CA -0.813 51.216 52.037 -0.013 0.000 0.832 20 A CB 0.586 19.575 19.000 -0.019 0.000 1.396 20 A HN -0.049 nan 8.150 nan 0.000 0.401 21 K N 1.907 122.303 120.400 -0.008 0.000 2.504 21 K HA 0.016 4.336 4.320 -0.000 0.000 0.278 21 K C 1.484 178.067 176.600 -0.029 0.000 1.025 21 K CA 0.139 56.424 56.287 -0.004 0.000 1.093 21 K CB 0.563 33.074 32.500 0.019 0.000 0.873 21 K HN 0.468 nan 8.250 nan 0.000 0.483 22 V N 3.625 123.505 119.914 -0.056 0.000 2.332 22 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 22 V C 2.488 178.537 176.094 -0.075 0.000 1.055 22 V CA 1.906 64.120 62.300 -0.142 0.000 1.038 22 V CB -0.462 31.174 31.823 -0.312 0.000 0.651 22 V HN 0.801 nan 8.190 nan 0.000 0.450 23 K N 0.544 120.973 120.400 0.049 0.000 2.218 23 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 23 K C 1.684 178.319 176.600 0.059 0.000 1.046 23 K CA 1.612 58.001 56.287 0.169 0.000 0.933 23 K CB -0.188 32.437 32.500 0.208 0.000 0.728 23 K HN 0.496 nan 8.250 nan 0.000 0.454 24 A N -0.084 122.741 122.820 0.009 0.000 2.379 24 A HA 0.089 4.409 4.320 -0.000 0.000 0.236 24 A C 1.025 178.580 177.584 -0.049 0.000 1.272 24 A CA 0.201 52.229 52.037 -0.016 0.000 0.886 24 A CB 0.211 19.207 19.000 -0.008 0.000 0.962 24 A HN 0.271 nan 8.150 nan 0.000 0.504 25 T N -0.014 114.498 114.554 -0.070 0.000 3.054 25 T HA 0.410 4.760 4.350 -0.000 0.000 0.255 25 T C 0.244 174.871 174.700 -0.121 0.000 1.035 25 T CA 0.185 62.233 62.100 -0.088 0.000 0.941 25 T CB -0.179 68.634 68.868 -0.092 0.000 1.026 25 T HN 0.290 nan 8.240 nan 0.000 0.533 26 L N -0.234 120.883 121.223 -0.178 0.000 2.301 26 L HA 0.774 5.114 4.340 -0.000 0.000 0.264 26 L C 1.169 177.815 176.870 -0.374 0.000 1.016 26 L CA -1.425 53.239 54.840 -0.292 0.000 0.821 26 L CB 1.202 43.022 42.059 -0.399 0.000 1.346 26 L HN 0.075 nan 8.230 nan 0.000 0.429 27 G N -0.156 108.440 108.800 -0.340 0.000 3.022 27 G HA2 0.198 4.158 3.960 -0.000 0.000 0.157 27 G HA3 0.198 4.158 3.960 -0.000 0.000 0.157 27 G C -0.383 174.273 174.900 -0.406 0.000 1.691 27 G CA -0.413 44.524 45.100 -0.271 0.000 1.079 27 G HN 0.642 nan 8.290 nan 0.000 0.549 28 E N 0.771 120.848 120.200 -0.205 0.000 2.194 28 E HA 0.388 4.738 4.350 -0.000 0.000 0.284 28 E C -1.133 175.513 176.600 0.076 0.000 1.035 28 E CA -0.240 56.121 56.400 -0.065 0.000 0.836 28 E CB 1.067 30.780 29.700 0.021 0.000 1.070 28 E HN 0.275 nan 8.360 nan 0.000 0.401 29 F N -0.110 119.862 119.950 0.037 0.000 2.576 29 F HA 0.409 4.936 4.527 -0.000 0.000 0.313 29 F C -0.500 175.313 175.800 0.021 0.000 1.078 29 F CA -2.645 55.376 58.000 0.035 0.000 0.921 29 F CB 0.541 39.581 39.000 0.066 0.000 1.232 29 F HN 0.154 nan 8.300 nan 0.000 0.459 30 D N 3.520 124.027 120.400 0.179 0.000 2.441 30 D HA 0.276 4.915 4.640 -0.000 0.000 0.221 30 D C 0.830 177.087 176.300 -0.072 0.000 1.156 30 D CA -0.349 53.676 54.000 0.041 0.000 0.896 30 D CB 0.364 41.187 40.800 0.039 0.000 1.028 30 D HN 0.643 nan 8.370 nan 0.000 0.509 31 L N 1.471 122.564 121.223 -0.217 0.000 2.933 31 L HA 0.339 4.679 4.340 -0.000 0.000 0.258 31 L C 1.150 177.926 176.870 -0.157 0.000 1.253 31 L CA 0.037 54.698 54.840 -0.299 0.000 1.096 31 L CB -0.266 41.509 42.059 -0.473 0.000 1.432 31 L HN 0.162 nan 8.230 nan 0.000 0.418 32 R N -0.440 120.020 120.500 -0.066 0.000 2.556 32 R HA 0.107 4.446 4.340 -0.000 0.000 0.276 32 R C 0.080 176.433 176.300 0.088 0.000 0.931 32 R CA -0.195 55.908 56.100 0.006 0.000 1.061 32 R CB 0.470 30.776 30.300 0.009 0.000 1.432 32 R HN 0.300 nan 8.270 nan 0.000 0.547 33 D N 0.862 121.272 120.400 0.017 0.000 2.416 33 D HA -0.068 4.572 4.640 -0.000 0.000 0.240 33 D C 0.053 176.309 176.300 -0.075 0.000 1.250 33 D CA -0.300 53.667 54.000 -0.055 0.000 0.967 33 D CB 0.201 40.956 40.800 -0.075 0.000 1.059 33 D HN 0.300 nan 8.370 nan 0.000 0.512 34 Y N 1.888 122.167 120.300 -0.036 0.000 2.497 34 Y HA 0.243 4.793 4.550 -0.000 0.000 0.345 34 Y C 1.032 176.918 175.900 -0.022 0.000 1.204 34 Y CA -0.182 57.897 58.100 -0.036 0.000 1.265 34 Y CB -0.207 38.234 38.460 -0.031 0.000 1.121 34 Y HN 0.234 nan 8.280 nan 0.000 0.493 35 R N 0.187 120.487 120.500 -0.333 0.000 2.470 35 R HA 0.065 4.405 4.340 -0.000 0.000 0.210 35 R C 0.085 176.314 176.300 -0.118 0.000 0.873 35 R CA 0.482 56.423 56.100 -0.266 0.000 1.015 35 R CB 0.081 30.139 30.300 -0.403 0.000 1.348 35 R HN 0.475 nan 8.270 nan 0.000 0.650 36 N N 2.290 120.942 118.700 -0.079 0.000 3.254 36 N HA -0.009 4.731 4.740 -0.000 0.000 0.308 36 N C 1.354 176.873 175.510 0.014 0.000 1.281 36 N CA 0.026 53.063 53.050 -0.022 0.000 1.212 36 N CB 0.007 38.497 38.487 0.005 0.000 1.478 36 N HN -0.022 nan 8.380 nan 0.000 0.548 37 V N -1.361 118.553 119.914 0.000 0.000 2.277 37 V HA -0.454 3.666 4.120 -0.000 0.000 0.255 37 V C 1.658 177.784 176.094 0.053 0.000 1.059 37 V CA 2.118 64.431 62.300 0.021 0.000 1.096 37 V CB -0.874 30.951 31.823 0.004 0.000 0.741 37 V HN 0.507 nan 8.190 nan 0.000 0.476 38 E N 0.225 120.450 120.200 0.042 0.000 2.476 38 E HA -0.126 4.224 4.350 -0.000 0.000 0.206 38 E C 1.685 178.333 176.600 0.080 0.000 1.079 38 E CA 1.599 58.028 56.400 0.049 0.000 0.891 38 E CB -0.274 29.443 29.700 0.028 0.000 0.821 38 E HN 0.783 nan 8.360 nan 0.000 0.572 39 V N -0.558 119.433 119.914 0.128 0.000 3.001 39 V HA -0.064 4.055 4.120 -0.000 0.000 0.228 39 V C 2.159 178.471 176.094 0.364 0.000 1.204 39 V CA 0.097 62.530 62.300 0.221 0.000 1.247 39 V CB -0.411 31.555 31.823 0.238 0.000 1.093 39 V HN 0.101 nan 8.190 nan 0.000 0.504 40 L N 0.596 121.974 121.223 0.259 0.000 2.043 40 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 40 L C 2.486 179.544 176.870 0.313 0.000 1.075 40 L CA 1.875 56.853 54.840 0.230 0.000 0.752 40 L CB -0.708 41.383 42.059 0.054 0.000 0.891 40 L HN 0.315 nan 8.230 nan 0.000 0.432 41 K N 0.774 121.284 120.400 0.183 0.000 2.442 41 K HA -0.206 4.114 4.320 -0.000 0.000 0.200 41 K C 1.898 178.580 176.600 0.137 0.000 1.045 41 K CA 1.248 57.612 56.287 0.129 0.000 0.937 41 K CB -0.243 32.301 32.500 0.073 0.000 0.757 41 K HN 0.107 nan 8.250 nan 0.000 0.474 42 R N -0.989 119.619 120.500 0.180 0.000 2.356 42 R HA 0.100 4.440 4.340 -0.000 0.000 0.234 42 R C -0.006 176.209 176.300 -0.143 0.000 0.929 42 R CA 0.097 56.191 56.100 -0.011 0.000 1.084 42 R CB 0.138 30.377 30.300 -0.102 0.000 1.105 42 R HN 0.146 nan 8.270 nan 0.000 0.515 43 F N -1.168 118.805 119.950 0.038 0.000 2.746 43 F HA 0.217 4.744 4.527 -0.000 0.000 0.320 43 F C -0.101 175.715 175.800 0.028 0.000 1.097 43 F CA -0.433 57.587 58.000 0.035 0.000 1.195 43 F CB 0.773 39.792 39.000 0.033 0.000 1.056 43 F HN -0.101 nan 8.300 nan 0.000 0.562 44 L N 1.439 122.776 121.223 0.189 0.000 2.598 44 L HA 0.258 4.598 4.340 -0.000 0.000 0.241 44 L C 1.378 178.295 176.870 0.078 0.000 1.244 44 L CA -0.645 54.268 54.840 0.121 0.000 1.198 44 L CB -1.382 40.735 42.059 0.098 0.000 1.448 44 L HN 0.261 nan 8.230 nan 0.000 0.406 45 S N 0.344 116.086 115.700 0.070 0.000 4.099 45 S HA -0.369 4.101 4.470 -0.000 0.000 0.538 45 S C 1.259 175.880 174.600 0.035 0.000 0.971 45 S CA 1.788 60.016 58.200 0.046 0.000 3.426 45 S CB -0.256 62.971 63.200 0.046 0.000 2.317 45 S HN 0.529 nan 8.310 nan 0.000 0.542 46 E N -0.438 119.781 120.200 0.032 0.000 2.629 46 E HA 0.173 4.522 4.350 -0.000 0.000 0.197 46 E C 2.450 179.068 176.600 0.030 0.000 0.955 46 E CA 0.979 57.395 56.400 0.026 0.000 1.191 46 E CB -1.059 28.653 29.700 0.020 0.000 1.175 46 E HN 0.773 nan 8.360 nan 0.000 0.501 47 T N 0.123 114.697 114.554 0.033 0.000 2.977 47 T HA 0.019 4.368 4.350 -0.000 0.000 0.271 47 T C 1.371 176.100 174.700 0.048 0.000 1.105 47 T CA 1.432 63.554 62.100 0.037 0.000 1.116 47 T CB -0.111 68.780 68.868 0.037 0.000 0.878 47 T HN 0.459 nan 8.240 nan 0.000 0.509 48 G N 1.098 109.929 108.800 0.052 0.000 2.192 48 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.193 48 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.193 48 G C 0.019 174.966 174.900 0.078 0.000 0.999 48 G CA -0.466 44.672 45.100 0.062 0.000 0.659 48 G HN 0.495 nan 8.290 nan 0.000 0.503 49 K N 0.493 120.935 120.400 0.071 0.000 2.380 49 K HA 0.347 4.667 4.320 -0.000 0.000 0.267 49 K C 0.613 177.259 176.600 0.077 0.000 0.990 49 K CA -0.166 56.163 56.287 0.071 0.000 0.946 49 K CB 0.740 33.273 32.500 0.055 0.000 0.937 49 K HN 0.104 nan 8.250 nan 0.000 0.491 50 I N 3.525 124.139 120.570 0.074 0.000 2.379 50 I HA 0.073 4.242 4.170 -0.000 0.000 0.290 50 I C 0.562 176.730 176.117 0.085 0.000 1.063 50 I CA -0.186 61.163 61.300 0.082 0.000 1.351 50 I CB -0.509 37.524 38.000 0.055 0.000 1.410 50 I HN 0.432 nan 8.210 nan 0.000 0.505 51 L N 8.341 129.633 121.223 0.115 0.000 2.467 51 L HA 0.198 4.538 4.340 -0.000 0.000 0.270 51 L C -1.941 174.988 176.870 0.098 0.000 1.205 51 L CA -1.302 53.598 54.840 0.099 0.000 0.828 51 L CB -0.032 42.097 42.059 0.116 0.000 1.101 51 L HN 0.374 nan 8.230 nan 0.000 0.479 52 P HA 0.219 nan 4.420 nan 0.000 0.276 52 P C -0.065 177.275 177.300 0.068 0.000 1.244 52 P CA -0.581 62.554 63.100 0.058 0.000 0.801 52 P CB 0.630 32.355 31.700 0.041 0.000 1.006 53 R N 1.324 121.858 120.500 0.057 0.000 2.154 53 R HA -0.201 4.138 4.340 -0.000 0.000 0.248 53 R C 1.922 178.253 176.300 0.052 0.000 1.155 53 R CA 1.466 57.601 56.100 0.058 0.000 0.979 53 R CB -0.489 29.836 30.300 0.041 0.000 0.869 53 R HN 0.502 nan 8.270 nan 0.000 0.452 54 R N 0.132 120.656 120.500 0.041 0.000 2.170 54 R HA -0.110 4.230 4.340 -0.000 0.000 0.242 54 R C 1.961 178.280 176.300 0.033 0.000 1.145 54 R CA 1.073 57.192 56.100 0.032 0.000 0.984 54 R CB -0.171 30.145 30.300 0.026 0.000 0.869 54 R HN 0.213 nan 8.270 nan 0.000 0.455 55 R N -0.267 120.258 120.500 0.042 0.000 2.076 55 R HA 0.040 4.380 4.340 -0.000 0.000 0.203 55 R C 2.559 178.889 176.300 0.051 0.000 1.229 55 R CA 1.572 57.694 56.100 0.036 0.000 1.094 55 R CB -1.138 29.182 30.300 0.032 0.000 0.991 55 R HN 0.315 nan 8.270 nan 0.000 0.471 56 T N -1.272 113.341 114.554 0.098 0.000 2.737 56 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 56 T C 1.629 176.414 174.700 0.142 0.000 1.040 56 T CA 1.889 64.090 62.100 0.168 0.000 1.142 56 T CB -0.544 68.517 68.868 0.322 0.000 0.861 56 T HN 0.534 nan 8.240 nan 0.000 0.456 57 G N 0.821 109.684 108.800 0.105 0.000 2.189 57 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.267 57 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.267 57 G C 0.015 174.979 174.900 0.107 0.000 0.975 57 G CA 0.312 45.467 45.100 0.091 0.000 0.644 57 G HN 0.644 nan 8.290 nan 0.000 0.537 58 L N 1.199 122.500 121.223 0.130 0.000 2.461 58 L HA 0.541 4.881 4.340 -0.000 0.000 0.259 58 L C 1.639 178.543 176.870 0.057 0.000 1.248 58 L CA 0.872 55.769 54.840 0.096 0.000 0.823 58 L CB 0.538 42.639 42.059 0.070 0.000 1.111 58 L HN 0.562 nan 8.230 nan 0.000 0.516 59 S N -0.322 115.400 115.700 0.037 0.000 2.521 59 S HA 0.649 5.119 4.470 -0.000 0.000 0.278 59 S C 1.015 175.623 174.600 0.013 0.000 1.140 59 S CA -0.086 58.130 58.200 0.026 0.000 1.028 59 S CB 0.272 63.486 63.200 0.022 0.000 1.203 59 S HN 0.635 nan 8.310 nan 0.000 0.491 60 A N 1.232 124.057 122.820 0.008 0.000 1.821 60 A HA -0.015 4.305 4.320 -0.000 0.000 0.215 60 A C 2.159 179.739 177.584 -0.008 0.000 1.214 60 A CA 1.822 53.859 52.037 0.002 0.000 0.608 60 A CB -1.480 17.521 19.000 0.002 0.000 0.862 60 A HN 0.912 nan 8.150 nan 0.000 0.448 61 K N -0.275 120.120 120.400 -0.008 0.000 2.052 61 K HA -0.286 4.034 4.320 -0.000 0.000 0.215 61 K C 1.968 178.551 176.600 -0.030 0.000 1.053 61 K CA 2.219 58.496 56.287 -0.017 0.000 0.934 61 K CB -0.300 32.193 32.500 -0.012 0.000 0.717 61 K HN 0.601 nan 8.250 nan 0.000 0.450 62 E N -0.042 120.142 120.200 -0.026 0.000 2.070 62 E HA -0.286 4.064 4.350 -0.000 0.000 0.197 62 E C 2.192 178.750 176.600 -0.070 0.000 1.004 62 E CA 1.758 58.129 56.400 -0.048 0.000 0.805 62 E CB -0.063 29.627 29.700 -0.018 0.000 0.744 62 E HN 0.303 nan 8.360 nan 0.000 0.451 63 Q N 0.942 120.718 119.800 -0.040 0.000 2.030 63 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 63 Q C 1.958 177.919 176.000 -0.066 0.000 0.986 63 Q CA 1.779 57.554 55.803 -0.046 0.000 0.843 63 Q CB -0.035 28.695 28.738 -0.014 0.000 0.904 63 Q HN 0.130 nan 8.270 nan 0.000 0.420 64 R N 0.088 120.560 120.500 -0.048 0.000 2.115 64 R HA -0.167 4.172 4.340 -0.000 0.000 0.239 64 R C 2.427 178.688 176.300 -0.064 0.000 1.133 64 R CA 2.035 58.107 56.100 -0.047 0.000 0.935 64 R CB -1.028 29.251 30.300 -0.034 0.000 0.853 64 R HN 0.580 nan 8.270 nan 0.000 0.433 65 I N -0.716 119.810 120.570 -0.073 0.000 2.756 65 I HA -0.121 4.049 4.170 -0.000 0.000 0.262 65 I C 2.185 178.233 176.117 -0.115 0.000 1.225 65 I CA 0.838 62.089 61.300 -0.082 0.000 1.472 65 I CB -0.292 37.661 38.000 -0.079 0.000 1.094 65 I HN 0.054 nan 8.210 nan 0.000 0.454 66 L N 2.100 123.229 121.223 -0.157 0.000 2.049 66 L HA 0.152 4.491 4.340 -0.000 0.000 0.203 66 L C 2.764 179.544 176.870 -0.151 0.000 1.074 66 L CA 1.933 56.637 54.840 -0.228 0.000 0.749 66 L CB -0.785 41.067 42.059 -0.346 0.000 0.907 66 L HN 0.199 nan 8.230 nan 0.000 0.439 67 A N -0.174 122.581 122.820 -0.107 0.000 1.915 67 A HA -0.358 3.962 4.320 -0.000 0.000 0.220 67 A C 2.311 179.867 177.584 -0.046 0.000 1.198 67 A CA 2.516 54.515 52.037 -0.063 0.000 0.647 67 A CB -0.753 18.222 19.000 -0.042 0.000 0.825 67 A HN 0.464 nan 8.150 nan 0.000 0.456 68 K N -0.789 119.582 120.400 -0.050 0.000 1.963 68 K HA -0.103 4.217 4.320 -0.000 0.000 0.216 68 K C 2.392 178.974 176.600 -0.030 0.000 1.045 68 K CA 2.230 58.494 56.287 -0.039 0.000 0.954 68 K CB -0.995 31.476 32.500 -0.048 0.000 0.732 68 K HN 0.685 nan 8.250 nan 0.000 0.442 69 T N 0.423 114.957 114.554 -0.034 0.000 2.567 69 T HA -0.297 4.053 4.350 -0.000 0.000 0.261 69 T C 1.853 176.571 174.700 0.030 0.000 1.123 69 T CA 2.444 64.554 62.100 0.016 0.000 1.166 69 T CB -1.168 67.714 68.868 0.023 0.000 0.860 69 T HN 0.276 nan 8.240 nan 0.000 0.436 70 I N 1.346 121.906 120.570 -0.016 0.000 2.381 70 I HA -0.221 3.948 4.170 -0.000 0.000 0.255 70 I C 2.779 178.920 176.117 0.041 0.000 1.140 70 I CA 1.797 63.096 61.300 -0.000 0.000 1.404 70 I CB -0.559 37.426 38.000 -0.025 0.000 1.075 70 I HN 0.370 nan 8.210 nan 0.000 0.433 71 K N 0.606 121.036 120.400 0.050 0.000 2.116 71 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 71 K C 2.293 178.951 176.600 0.097 0.000 1.052 71 K CA 0.772 57.119 56.287 0.099 0.000 0.952 71 K CB -0.080 32.461 32.500 0.070 0.000 0.729 71 K HN 0.232 nan 8.250 nan 0.000 0.446 72 R N 0.706 121.235 120.500 0.049 0.000 2.082 72 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 72 R C 2.441 178.791 176.300 0.083 0.000 1.136 72 R CA 1.576 57.692 56.100 0.027 0.000 0.935 72 R CB -0.515 29.756 30.300 -0.050 0.000 0.842 72 R HN 0.189 nan 8.270 nan 0.000 0.430 73 A N 1.281 124.171 122.820 0.116 0.000 1.859 73 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 73 A C 2.101 179.682 177.584 -0.006 0.000 1.198 73 A CA 1.827 53.916 52.037 0.086 0.000 0.629 73 A CB -0.633 18.399 19.000 0.054 0.000 0.830 73 A HN 0.281 nan 8.150 nan 0.000 0.446 74 R N -0.698 119.770 120.500 -0.054 0.000 2.162 74 R HA -0.233 4.107 4.340 -0.000 0.000 0.245 74 R C 2.034 178.186 176.300 -0.247 0.000 1.129 74 R CA 2.213 58.157 56.100 -0.260 0.000 0.940 74 R CB -0.733 29.421 30.300 -0.242 0.000 0.875 74 R HN 0.645 nan 8.270 nan 0.000 0.437 75 I N 0.560 121.132 120.570 0.004 0.000 2.264 75 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 75 I C 1.403 177.531 176.117 0.018 0.000 1.111 75 I CA 0.777 62.124 61.300 0.079 0.000 1.382 75 I CB -0.192 37.875 38.000 0.112 0.000 1.060 75 I HN 0.170 nan 8.210 nan 0.000 0.418 76 L N 0.851 122.082 121.223 0.014 0.000 2.675 76 L HA 0.083 4.423 4.340 -0.000 0.000 0.239 76 L C 1.821 178.676 176.870 -0.025 0.000 1.151 76 L CA 1.170 56.022 54.840 0.018 0.000 0.905 76 L CB -1.800 40.294 42.059 0.059 0.000 1.057 76 L HN 0.518 nan 8.230 nan 0.000 0.435 77 G N -0.200 108.551 108.800 -0.083 0.000 2.189 77 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.267 77 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.267 77 G C 1.133 175.979 174.900 -0.090 0.000 0.975 77 G CA 0.680 45.721 45.100 -0.099 0.000 0.644 77 G HN 0.445 nan 8.290 nan 0.000 0.537 78 L N -0.726 120.454 121.223 -0.072 0.000 2.554 78 L HA 0.489 4.829 4.340 -0.000 0.000 0.226 78 L C 1.130 177.960 176.870 -0.068 0.000 1.137 78 L CA 0.470 55.280 54.840 -0.049 0.000 0.863 78 L CB 0.071 42.118 42.059 -0.020 0.000 0.985 78 L HN 0.270 nan 8.230 nan 0.000 0.451 79 L N -0.789 120.357 121.223 -0.127 0.000 2.540 79 L HA 0.453 4.793 4.340 -0.000 0.000 0.256 79 L C -2.580 174.147 176.870 -0.239 0.000 1.001 79 L CA -1.669 53.094 54.840 -0.130 0.000 0.843 79 L CB 3.176 45.184 42.059 -0.084 0.000 1.436 79 L HN -0.278 nan 8.230 nan 0.000 0.410 80 P HA 0.207 nan 4.420 nan 0.000 0.281 80 P C -0.153 177.049 177.300 -0.164 0.000 1.249 80 P CA -0.247 62.745 63.100 -0.180 0.000 0.810 80 P CB 0.991 32.660 31.700 -0.052 0.000 1.008 81 F N -0.496 119.464 119.950 0.017 0.000 2.530 81 F HA 0.192 4.719 4.527 -0.000 0.000 0.292 81 F C 1.543 177.352 175.800 0.015 0.000 1.109 81 F CA 0.788 58.796 58.000 0.014 0.000 1.450 81 F CB 0.049 39.056 39.000 0.011 0.000 1.114 81 F HN 0.306 nan 8.300 nan 0.000 0.560 82 T N -0.154 114.507 114.554 0.179 0.000 3.033 82 T HA 0.432 4.782 4.350 -0.000 0.000 0.362 82 T C -1.986 172.754 174.700 0.067 0.000 1.723 82 T CA -0.764 61.403 62.100 0.111 0.000 1.110 82 T CB 1.287 70.221 68.868 0.109 0.000 1.515 82 T HN 0.243 nan 8.240 nan 0.000 0.484 83 E N 2.422 122.651 120.200 0.049 0.000 2.366 83 E HA 0.570 4.919 4.350 -0.000 0.000 0.278 83 E C -1.142 175.476 176.600 0.030 0.000 0.923 83 E CA -1.355 55.065 56.400 0.034 0.000 0.761 83 E CB 1.281 30.996 29.700 0.025 0.000 1.231 83 E HN 0.257 nan 8.360 nan 0.000 0.443 84 K N 1.240 121.655 120.400 0.025 0.000 2.319 84 K HA 0.183 4.503 4.320 -0.000 0.000 0.265 84 K C 0.083 176.694 176.600 0.018 0.000 1.000 84 K CA -0.631 55.669 56.287 0.021 0.000 0.943 84 K CB 0.515 33.025 32.500 0.018 0.000 0.950 84 K HN 0.480 nan 8.250 nan 0.000 0.485 85 L N 2.065 123.298 121.223 0.017 0.000 2.461 85 L HA 0.087 4.427 4.340 -0.000 0.000 0.272 85 L C -0.710 176.166 176.870 0.011 0.000 1.197 85 L CA 0.113 54.961 54.840 0.014 0.000 0.836 85 L CB 0.867 42.934 42.059 0.013 0.000 1.105 85 L HN 0.292 nan 8.230 nan 0.000 0.477 86 V N 5.062 124.982 119.914 0.010 0.000 2.604 86 V HA 0.593 4.712 4.120 -0.000 0.000 0.305 86 V C -0.173 175.925 176.094 0.006 0.000 1.043 86 V CA -1.055 61.249 62.300 0.008 0.000 0.888 86 V CB 1.356 33.183 31.823 0.007 0.000 0.995 86 V HN 0.828 nan 8.190 nan 0.000 0.429 87 R N 2.828 123.331 120.500 0.006 0.000 1.827 87 R HA -0.119 4.221 4.340 -0.000 0.000 0.385 87 R C -1.142 175.161 176.300 0.005 0.000 1.215 87 R CA 0.337 56.440 56.100 0.005 0.000 0.985 87 R CB -0.260 30.042 30.300 0.004 0.000 2.989 87 R HN 0.777 nan 8.270 nan 0.000 0.489 88 K N 0.000 120.403 120.400 0.005 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.290 56.287 0.005 0.000 0.838 88 K CB 0.000 32.503 32.500 0.006 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543