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 3kjj_1_C DATA FIRST_RESID -1 DATA SEQUENCE HHXDIRYFGT TPRYSEAVGA NGLIFLSGXV PENGETAAEQ TADVLAQIDR DATA SEQUENCE WLAECGSDKA HVLDAVIYLR DXGDYAEXNG VWDAWVAAGR TPARACVEAR DATA SEQUENCE LARPEWRVEI KITAVKRDA 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.403 175.328 0.124 0.000 0.993 -1 H CA 0.000 56.094 56.048 0.077 0.000 1.023 -1 H CB 0.000 29.796 29.762 0.057 0.000 1.292 3 I N 1.238 121.772 120.570 -0.060 0.000 2.359 3 I HA 0.431 4.601 4.170 0.000 0.000 0.294 3 I C 0.366 176.319 176.117 -0.273 0.000 0.987 3 I CA -0.649 60.526 61.300 -0.209 0.000 1.225 3 I CB 1.489 39.292 38.000 -0.328 0.000 1.366 3 I HN 0.020 nan 8.210 nan 0.000 0.466 4 R N 5.237 125.548 120.500 -0.314 0.000 2.460 4 R HA 0.501 4.841 4.340 0.000 0.000 0.303 4 R C -1.777 174.187 176.300 -0.560 0.000 0.968 4 R CA -0.361 55.533 56.100 -0.344 0.000 0.889 4 R CB 0.934 31.098 30.300 -0.228 0.000 1.123 4 R HN 0.400 nan 8.270 nan 0.000 0.455 5 Y N 3.948 124.023 120.300 -0.376 0.000 2.377 5 Y HA 0.472 5.022 4.550 0.000 0.000 0.339 5 Y C -0.787 174.848 175.900 -0.442 0.000 1.011 5 Y CA -0.549 57.405 58.100 -0.243 0.000 1.093 5 Y CB 1.465 39.857 38.460 -0.114 0.000 1.201 5 Y HN 0.406 nan 8.280 nan 0.000 0.455 6 F N 0.302 120.349 119.950 0.163 0.000 2.529 6 F HA 0.562 5.089 4.527 0.000 0.000 0.320 6 F C 0.705 176.518 175.800 0.022 0.000 1.118 6 F CA -1.232 56.859 58.000 0.153 0.000 0.915 6 F CB 2.205 41.331 39.000 0.211 0.000 1.161 6 F HN 0.704 nan 8.300 nan 0.000 0.445 7 G N 1.560 110.522 108.800 0.270 0.000 2.246 7 G HA2 -0.254 3.706 3.960 0.000 0.000 0.273 7 G HA3 -0.254 3.706 3.960 0.000 0.000 0.273 7 G C -0.080 174.828 174.900 0.013 0.000 1.055 7 G CA -0.044 45.137 45.100 0.135 0.000 0.851 7 G HN 0.696 nan 8.290 nan 0.000 0.500 8 T N 1.385 115.953 114.554 0.024 0.000 2.817 8 T HA 0.470 4.820 4.350 0.000 0.000 0.295 8 T C 1.063 175.684 174.700 -0.132 0.000 0.958 8 T CA 0.847 62.914 62.100 -0.056 0.000 1.157 8 T CB 1.004 69.835 68.868 -0.062 0.000 0.898 8 T HN 1.026 nan 8.240 nan 0.000 0.536 9 T N 1.013 115.404 114.554 -0.272 0.000 2.938 9 T HA 0.482 4.832 4.350 0.000 0.000 0.285 9 T C -1.934 172.615 174.700 -0.252 0.000 1.028 9 T CA -2.184 59.731 62.100 -0.309 0.000 1.005 9 T CB 1.176 69.717 68.868 -0.544 0.000 1.157 9 T HN 0.117 nan 8.240 nan 0.000 0.550 10 P HA 0.111 nan 4.420 nan 0.000 0.228 10 P C 1.134 178.370 177.300 -0.107 0.000 1.151 10 P CA 0.650 63.676 63.100 -0.124 0.000 0.770 10 P CB 0.134 31.784 31.700 -0.085 0.000 0.786 11 R N -1.572 118.834 120.500 -0.157 0.000 2.257 11 R HA 0.127 4.467 4.340 0.000 0.000 0.195 11 R C -0.127 176.218 176.300 0.076 0.000 0.921 11 R CA 0.281 56.366 56.100 -0.025 0.000 1.069 11 R CB 0.611 30.952 30.300 0.069 0.000 1.115 11 R HN 0.176 nan 8.270 nan 0.000 0.571 12 Y N -3.365 116.928 120.300 -0.011 0.000 2.702 12 Y HA 0.577 5.127 4.550 0.000 0.000 0.336 12 Y C -1.556 174.337 175.900 -0.011 0.000 1.203 12 Y CA -1.434 56.662 58.100 -0.007 0.000 1.072 12 Y CB 0.828 39.282 38.460 -0.009 0.000 1.327 12 Y HN -0.258 nan 8.280 nan 0.000 0.456 13 S N 1.450 117.295 115.700 0.241 0.000 2.549 13 S HA 0.273 4.743 4.470 0.000 0.000 0.297 13 S C 0.399 175.105 174.600 0.177 0.000 1.115 13 S CA -0.838 57.462 58.200 0.166 0.000 1.059 13 S CB 1.664 64.999 63.200 0.224 0.000 1.046 13 S HN 0.724 nan 8.310 nan 0.000 0.506 14 E N 1.037 121.190 120.200 -0.078 0.000 2.106 14 E HA 0.009 4.359 4.350 0.000 0.000 0.192 14 E C 0.564 176.925 176.600 -0.398 0.000 0.984 14 E CA 0.687 56.809 56.400 -0.463 0.000 0.806 14 E CB 0.070 28.913 29.700 -1.428 0.000 0.750 14 E HN 0.646 nan 8.360 nan 0.000 0.458 15 A N 0.337 123.057 122.820 -0.166 0.000 2.486 15 A HA 0.559 4.879 4.320 0.000 0.000 0.300 15 A C -1.004 176.761 177.584 0.302 0.000 1.048 15 A CA -0.590 51.477 52.037 0.050 0.000 0.696 15 A CB 2.020 21.007 19.000 -0.022 0.000 1.278 15 A HN -0.065 nan 8.150 nan 0.000 0.405 16 V N 1.168 121.231 119.914 0.248 0.000 2.577 16 V HA 0.751 4.871 4.120 0.000 0.000 0.303 16 V C 0.500 176.724 176.094 0.216 0.000 1.042 16 V CA -0.076 62.328 62.300 0.174 0.000 0.872 16 V CB 1.934 33.788 31.823 0.052 0.000 0.998 16 V HN 1.328 nan 8.190 nan 0.000 0.423 17 G N 2.785 111.707 108.800 0.202 0.000 2.461 17 G HA2 0.821 4.781 3.960 0.000 0.000 0.323 17 G HA3 0.821 4.781 3.960 0.000 0.000 0.323 17 G C -0.809 174.130 174.900 0.064 0.000 1.229 17 G CA -0.305 44.905 45.100 0.183 0.000 0.941 17 G HN 1.209 nan 8.290 nan 0.000 0.477 18 A N 2.278 125.145 122.820 0.078 0.000 2.488 18 A HA 0.637 4.957 4.320 0.000 0.000 0.295 18 A C 0.258 177.849 177.584 0.012 0.000 1.045 18 A CA -0.627 51.423 52.037 0.023 0.000 0.703 18 A CB 1.083 20.085 19.000 0.003 0.000 1.271 18 A HN 1.436 nan 8.150 nan 0.000 0.400 19 N N 0.491 119.163 118.700 -0.046 0.000 2.708 19 N HA -0.169 4.571 4.740 0.000 0.000 0.251 19 N C 1.183 176.664 175.510 -0.047 0.000 1.017 19 N CA 2.903 55.887 53.050 -0.110 0.000 0.742 19 N CB -0.869 37.483 38.487 -0.225 0.000 0.943 19 N HN 2.456 nan 8.380 nan 0.000 0.539 20 G N -2.387 106.407 108.800 -0.009 0.000 2.258 20 G HA2 -0.294 3.666 3.960 0.000 0.000 0.233 20 G HA3 -0.294 3.666 3.960 0.000 0.000 0.233 20 G C 0.118 175.011 174.900 -0.011 0.000 1.006 20 G CA 0.276 45.374 45.100 -0.004 0.000 0.620 20 G HN 0.445 nan 8.290 nan 0.000 0.511 21 L N 0.919 122.141 121.223 -0.002 0.000 2.399 21 L HA 0.722 5.062 4.340 0.000 0.000 0.266 21 L C 0.428 177.270 176.870 -0.047 0.000 1.114 21 L CA -0.706 54.101 54.840 -0.055 0.000 0.804 21 L CB 1.315 43.363 42.059 -0.018 0.000 1.146 21 L HN 0.143 nan 8.230 nan 0.000 0.451 22 I N 1.632 122.086 120.570 -0.194 0.000 2.466 22 I HA 0.329 4.499 4.170 0.000 0.000 0.289 22 I C -1.101 174.838 176.117 -0.298 0.000 1.026 22 I CA -0.121 61.112 61.300 -0.113 0.000 1.078 22 I CB 1.731 39.674 38.000 -0.095 0.000 1.249 22 I HN 0.279 nan 8.210 nan 0.000 0.429 23 F N 6.443 126.401 119.950 0.013 0.000 2.427 23 F HA 0.498 5.025 4.527 0.000 0.000 0.348 23 F C -0.180 175.621 175.800 0.002 0.000 1.125 23 F CA -0.538 57.470 58.000 0.013 0.000 0.989 23 F CB 1.186 40.194 39.000 0.014 0.000 1.165 23 F HN 0.085 nan 8.300 nan 0.000 0.442 24 L N 2.470 123.760 121.223 0.112 0.000 2.334 24 L HA 0.389 4.729 4.340 0.000 0.000 0.277 24 L C 0.631 177.517 176.870 0.027 0.000 1.075 24 L CA -0.610 54.250 54.840 0.034 0.000 0.804 24 L CB 1.440 43.509 42.059 0.017 0.000 1.174 24 L HN 0.547 nan 8.230 nan 0.000 0.438 25 S N 1.019 116.684 115.700 -0.059 0.000 2.576 25 S HA 0.173 4.643 4.470 0.000 0.000 0.272 25 S C 0.666 175.201 174.600 -0.108 0.000 1.352 25 S CA -0.137 57.994 58.200 -0.115 0.000 1.021 25 S CB 1.041 64.083 63.200 -0.262 0.000 0.887 25 S HN 0.786 nan 8.310 nan 0.000 0.542 29 P HA 0.441 nan 4.420 nan 0.000 0.276 29 P C -0.209 176.947 177.300 -0.240 0.000 1.235 29 P CA 0.248 63.137 63.100 -0.351 0.000 0.772 29 P CB 1.173 32.748 31.700 -0.208 0.000 0.871 30 E N 1.351 121.500 120.200 -0.085 0.000 2.460 30 E HA 0.116 4.466 4.350 0.000 0.000 0.200 30 E C 0.153 176.785 176.600 0.054 0.000 1.011 30 E CA 0.190 56.605 56.400 0.026 0.000 0.912 30 E CB 0.310 30.029 29.700 0.033 0.000 0.953 30 E HN 0.477 nan 8.360 nan 0.000 0.494 31 N N -0.013 118.703 118.700 0.028 0.000 2.329 31 N HA 0.449 5.189 4.740 0.000 0.000 0.282 31 N C -0.521 175.008 175.510 0.032 0.000 1.198 31 N CA 0.045 53.117 53.050 0.037 0.000 0.790 31 N CB 2.247 40.748 38.487 0.022 0.000 1.579 31 N HN 0.133 nan 8.380 nan 0.000 0.475 32 G N 0.618 109.444 108.800 0.042 0.000 2.650 32 G HA2 -0.124 3.836 3.960 0.000 0.000 0.686 32 G HA3 -0.124 3.836 3.960 0.000 0.000 0.686 32 G C -0.104 174.830 174.900 0.057 0.000 1.205 32 G CA -0.452 44.671 45.100 0.039 0.000 0.781 32 G HN 0.518 nan 8.290 nan 0.000 0.648 33 E N -0.627 119.603 120.200 0.049 0.000 2.279 33 E HA 0.094 4.444 4.350 0.000 0.000 0.199 33 E C 1.828 178.459 176.600 0.052 0.000 0.893 33 E CA 1.160 57.593 56.400 0.056 0.000 0.978 33 E CB -0.329 29.398 29.700 0.044 0.000 0.964 33 E HN 1.043 nan 8.360 nan 0.000 0.486 34 T N -0.626 113.951 114.554 0.039 0.000 2.860 34 T HA 0.398 4.748 4.350 0.000 0.000 0.299 34 T C 1.389 176.110 174.700 0.034 0.000 1.045 34 T CA 0.184 62.305 62.100 0.035 0.000 1.071 34 T CB 1.574 70.458 68.868 0.027 0.000 0.985 34 T HN 0.084 nan 8.240 nan 0.000 0.537 35 A N 1.929 124.770 122.820 0.034 0.000 1.892 35 A HA 0.035 4.355 4.320 0.000 0.000 0.218 35 A C 2.716 180.311 177.584 0.019 0.000 1.188 35 A CA 2.355 54.410 52.037 0.030 0.000 0.631 35 A CB -1.663 17.357 19.000 0.033 0.000 0.822 35 A HN 1.349 nan 8.150 nan 0.000 0.447 36 A N -0.478 122.353 122.820 0.019 0.000 1.883 36 A HA -0.228 4.092 4.320 0.000 0.000 0.217 36 A C 1.961 179.551 177.584 0.009 0.000 1.186 36 A CA 1.864 53.910 52.037 0.015 0.000 0.624 36 A CB -0.621 18.389 19.000 0.017 0.000 0.822 36 A HN 0.666 nan 8.150 nan 0.000 0.444 37 E N -0.600 119.607 120.200 0.012 0.000 2.072 37 E HA -0.196 4.154 4.350 0.000 0.000 0.191 37 E C 2.356 178.955 176.600 -0.002 0.000 0.985 37 E CA 1.288 57.693 56.400 0.008 0.000 0.801 37 E CB -0.169 29.541 29.700 0.017 0.000 0.750 37 E HN 0.727 nan 8.360 nan 0.000 0.452 38 Q N -0.066 119.734 119.800 0.000 0.000 2.123 38 Q HA -0.085 4.255 4.340 0.000 0.000 0.199 38 Q C 2.228 178.199 176.000 -0.048 0.000 0.966 38 Q CA 1.369 57.161 55.803 -0.018 0.000 0.845 38 Q CB -0.039 28.699 28.738 0.001 0.000 0.907 38 Q HN 0.215 nan 8.270 nan 0.000 0.439 39 T N 1.382 115.914 114.554 -0.036 0.000 2.708 39 T HA -0.181 4.169 4.350 0.000 0.000 0.266 39 T C 1.992 176.633 174.700 -0.099 0.000 1.037 39 T CA 1.388 63.455 62.100 -0.056 0.000 1.146 39 T CB -0.345 68.513 68.868 -0.016 0.000 0.865 39 T HN 0.405 nan 8.240 nan 0.000 0.435 40 A N 1.752 124.531 122.820 -0.069 0.000 1.883 40 A HA -0.224 4.097 4.320 0.000 0.000 0.217 40 A C 2.225 179.756 177.584 -0.089 0.000 1.186 40 A CA 2.078 54.068 52.037 -0.078 0.000 0.624 40 A CB -0.892 18.091 19.000 -0.027 0.000 0.822 40 A HN 0.596 nan 8.150 nan 0.000 0.444 41 D N -0.321 120.040 120.400 -0.066 0.000 2.117 41 D HA -0.122 4.518 4.640 0.000 0.000 0.197 41 D C 1.967 178.215 176.300 -0.086 0.000 0.987 41 D CA 1.719 55.682 54.000 -0.060 0.000 0.829 41 D CB 0.031 40.805 40.800 -0.044 0.000 0.961 41 D HN 0.213 nan 8.370 nan 0.000 0.460 42 V N 1.204 121.047 119.914 -0.118 0.000 2.295 42 V HA -0.226 3.894 4.120 0.000 0.000 0.246 42 V C 2.737 178.728 176.094 -0.172 0.000 1.049 42 V CA 1.101 63.319 62.300 -0.136 0.000 1.024 42 V CB -0.402 31.334 31.823 -0.145 0.000 0.648 42 V HN 0.271 nan 8.190 nan 0.000 0.447 43 L N -0.127 120.922 121.223 -0.291 0.000 2.141 43 L HA -0.111 4.229 4.340 0.000 0.000 0.209 43 L C 2.691 179.409 176.870 -0.253 0.000 1.094 43 L CA 1.316 55.830 54.840 -0.544 0.000 0.763 43 L CB -0.776 40.641 42.059 -1.069 0.000 0.908 43 L HN 0.358 nan 8.230 nan 0.000 0.437 44 A N -0.329 122.417 122.820 -0.123 0.000 1.902 44 A HA -0.249 4.071 4.320 0.000 0.000 0.217 44 A C 2.237 179.818 177.584 -0.004 0.000 1.181 44 A CA 1.507 53.533 52.037 -0.019 0.000 0.623 44 A CB -0.431 18.556 19.000 -0.021 0.000 0.818 44 A HN 0.446 nan 8.150 nan 0.000 0.443 45 Q N -0.545 119.254 119.800 -0.003 0.000 2.061 45 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 45 Q C 2.076 178.168 176.000 0.154 0.000 0.984 45 Q CA 1.728 57.574 55.803 0.070 0.000 0.846 45 Q CB -0.366 28.447 28.738 0.126 0.000 0.902 45 Q HN 0.740 nan 8.270 nan 0.000 0.421 46 I N 1.021 121.663 120.570 0.120 0.000 2.163 46 I HA -0.316 3.854 4.170 0.000 0.000 0.243 46 I C 1.764 177.999 176.117 0.198 0.000 1.085 46 I CA 1.141 62.542 61.300 0.168 0.000 1.347 46 I CB -0.308 37.733 38.000 0.069 0.000 1.044 46 I HN 0.192 nan 8.210 nan 0.000 0.408 47 D N 0.511 121.025 120.400 0.190 0.000 2.116 47 D HA -0.169 4.471 4.640 0.000 0.000 0.193 47 D C 2.344 178.671 176.300 0.046 0.000 0.998 47 D CA 1.101 55.202 54.000 0.168 0.000 0.836 47 D CB -0.221 40.687 40.800 0.179 0.000 0.951 47 D HN 0.155 nan 8.370 nan 0.000 0.449 48 R N -0.219 120.259 120.500 -0.037 0.000 2.070 48 R HA -0.128 4.212 4.340 0.000 0.000 0.233 48 R C 2.475 178.625 176.300 -0.250 0.000 1.137 48 R CA 0.929 56.903 56.100 -0.209 0.000 0.945 48 R CB -1.191 28.884 30.300 -0.374 0.000 0.845 48 R HN 0.412 nan 8.270 nan 0.000 0.430 49 W N 1.002 122.295 121.300 -0.012 0.000 2.388 49 W HA 0.011 4.671 4.660 0.000 0.000 0.294 49 W C 2.233 178.684 176.519 -0.114 0.000 1.212 49 W CA 0.222 57.535 57.345 -0.053 0.000 1.271 49 W CB -0.432 29.014 29.460 -0.024 0.000 1.126 49 W HN -0.004 nan 8.180 nan 0.000 0.535 50 L N 0.001 121.307 121.223 0.138 0.000 2.042 50 L HA -0.244 4.096 4.340 0.000 0.000 0.210 50 L C 2.669 179.520 176.870 -0.032 0.000 1.076 50 L CA 1.386 56.249 54.840 0.039 0.000 0.749 50 L CB -1.224 40.879 42.059 0.073 0.000 0.893 50 L HN 0.021 nan 8.230 nan 0.000 0.432 51 A N -0.277 122.524 122.820 -0.032 0.000 1.877 51 A HA -0.238 4.082 4.320 0.000 0.000 0.216 51 A C 2.154 179.691 177.584 -0.080 0.000 1.186 51 A CA 1.684 53.685 52.037 -0.061 0.000 0.620 51 A CB -0.500 18.462 19.000 -0.063 0.000 0.822 51 A HN 0.433 nan 8.150 nan 0.000 0.443 52 E N -0.955 119.188 120.200 -0.094 0.000 2.160 52 E HA -0.191 4.159 4.350 0.000 0.000 0.195 52 E C 1.391 177.862 176.600 -0.215 0.000 0.991 52 E CA 1.278 57.626 56.400 -0.086 0.000 0.810 52 E CB -0.282 29.406 29.700 -0.019 0.000 0.742 52 E HN 0.684 nan 8.360 nan 0.000 0.466 53 C N 0.233 119.328 119.300 -0.341 0.000 2.673 53 C HA 0.292 4.752 4.460 0.000 0.000 0.274 53 C C 1.362 176.245 174.990 -0.179 0.000 1.276 53 C CA 0.152 58.879 59.018 -0.484 0.000 1.701 53 C CB -0.842 26.582 27.740 -0.526 0.000 1.836 53 C HN 0.599 nan 8.230 nan 0.000 0.596 54 G N 1.552 110.284 108.800 -0.113 0.000 2.198 54 G HA2 -0.181 3.779 3.960 0.000 0.000 0.257 54 G HA3 -0.181 3.779 3.960 0.000 0.000 0.257 54 G C 0.053 174.883 174.900 -0.117 0.000 1.042 54 G CA 0.616 45.667 45.100 -0.081 0.000 0.791 54 G HN 0.644 nan 8.290 nan 0.000 0.502 55 S N -0.879 114.752 115.700 -0.116 0.000 2.900 55 S HA 0.842 5.313 4.470 0.000 0.000 0.320 55 S C -0.765 173.786 174.600 -0.082 0.000 1.130 55 S CA 0.730 58.852 58.200 -0.130 0.000 0.863 55 S CB 1.861 65.012 63.200 -0.081 0.000 1.295 55 S HN 1.173 nan 8.310 nan 0.000 0.596 56 D N -1.044 119.342 120.400 -0.023 0.000 2.779 56 D HA 0.235 4.875 4.640 0.000 0.000 0.331 56 D C 0.075 176.393 176.300 0.030 0.000 1.331 56 D CA -0.564 53.443 54.000 0.013 0.000 0.866 56 D CB 0.193 40.989 40.800 -0.007 0.000 1.409 56 D HN 0.530 nan 8.370 nan 0.000 0.486 57 K N -0.648 119.711 120.400 -0.068 0.000 2.209 57 K HA 0.017 4.337 4.320 0.000 0.000 0.204 57 K C 1.444 177.884 176.600 -0.268 0.000 1.048 57 K CA 1.242 57.383 56.287 -0.243 0.000 0.940 57 K CB -0.332 31.706 32.500 -0.769 0.000 0.729 57 K HN 0.335 nan 8.250 nan 0.000 0.451 58 A N 1.170 123.885 122.820 -0.176 0.000 2.235 58 A HA -0.027 4.293 4.320 0.000 0.000 0.208 58 A C 0.238 177.625 177.584 -0.329 0.000 1.172 58 A CA 0.555 52.456 52.037 -0.227 0.000 0.786 58 A CB -0.452 18.429 19.000 -0.198 0.000 0.804 58 A HN 0.488 nan 8.150 nan 0.000 0.479 59 H N -1.662 117.349 119.070 -0.099 0.000 2.575 59 H HA 0.350 4.906 4.556 0.000 0.000 0.256 59 H C -0.622 174.677 175.328 -0.049 0.000 1.162 59 H CA -0.438 55.570 56.048 -0.067 0.000 0.969 59 H CB 0.406 30.132 29.762 -0.059 0.000 1.796 59 H HN 0.113 nan 8.280 nan 0.000 0.607 60 V N 2.019 121.950 119.914 0.029 0.000 2.530 60 V HA 0.017 4.137 4.120 0.000 0.000 0.282 60 V C 1.263 177.372 176.094 0.026 0.000 1.048 60 V CA 0.102 62.431 62.300 0.048 0.000 0.997 60 V CB 1.240 33.130 31.823 0.112 0.000 0.987 60 V HN 0.528 nan 8.190 nan 0.000 0.477 61 L N 2.560 123.788 121.223 0.009 0.000 2.168 61 L HA 0.272 4.612 4.340 0.000 0.000 0.203 61 L C 0.603 177.490 176.870 0.028 0.000 1.078 61 L CA 0.918 55.757 54.840 -0.001 0.000 0.780 61 L CB 0.147 42.184 42.059 -0.037 0.000 0.939 61 L HN 0.713 nan 8.230 nan 0.000 0.451 62 D N -1.114 119.309 120.400 0.038 0.000 2.859 62 D HA 0.605 5.245 4.640 0.000 0.000 0.223 62 D C -1.416 174.933 176.300 0.081 0.000 1.218 62 D CA -0.270 53.760 54.000 0.049 0.000 0.850 62 D CB 2.184 42.993 40.800 0.015 0.000 1.656 62 D HN 0.059 nan 8.370 nan 0.000 0.484 63 A N 2.197 125.063 122.820 0.076 0.000 2.402 63 A HA 0.606 4.926 4.320 0.000 0.000 0.291 63 A C -1.423 176.100 177.584 -0.102 0.000 1.051 63 A CA -0.621 51.444 52.037 0.047 0.000 0.716 63 A CB 1.433 20.552 19.000 0.199 0.000 1.223 63 A HN 0.381 nan 8.150 nan 0.000 0.425 64 V N 3.708 123.534 119.914 -0.147 0.000 2.398 64 V HA 0.438 4.558 4.120 0.000 0.000 0.286 64 V C -0.271 175.549 176.094 -0.458 0.000 1.026 64 V CA -0.160 61.939 62.300 -0.335 0.000 0.868 64 V CB 1.188 32.784 31.823 -0.379 0.000 0.982 64 V HN 0.715 nan 8.190 nan 0.000 0.443 65 I N 5.479 125.741 120.570 -0.513 0.000 2.362 65 I HA 0.438 4.608 4.170 0.000 0.000 0.289 65 I C -1.091 174.770 176.117 -0.426 0.000 0.994 65 I CA -0.493 60.569 61.300 -0.397 0.000 1.158 65 I CB 1.191 38.979 38.000 -0.352 0.000 1.315 65 I HN 0.492 nan 8.210 nan 0.000 0.451 66 Y N 6.401 126.667 120.300 -0.058 0.000 2.331 66 Y HA 0.613 5.163 4.550 0.000 0.000 0.338 66 Y C -0.229 175.661 175.900 -0.018 0.000 0.992 66 Y CA -0.721 57.360 58.100 -0.032 0.000 1.121 66 Y CB 1.222 39.672 38.460 -0.018 0.000 1.184 66 Y HN 0.331 nan 8.280 nan 0.000 0.469 67 L N 3.602 124.900 121.223 0.125 0.000 2.329 67 L HA 0.501 4.841 4.340 0.000 0.000 0.279 67 L C 1.481 178.407 176.870 0.093 0.000 1.014 67 L CA -0.817 54.078 54.840 0.092 0.000 0.814 67 L CB 1.983 44.083 42.059 0.069 0.000 1.257 67 L HN 0.702 nan 8.230 nan 0.000 0.424 68 R N 0.901 121.455 120.500 0.089 0.000 2.105 68 R HA -0.131 4.209 4.340 0.000 0.000 0.239 68 R C 0.292 176.623 176.300 0.052 0.000 1.135 68 R CA 1.589 57.734 56.100 0.074 0.000 0.967 68 R CB 0.237 30.584 30.300 0.079 0.000 0.861 68 R HN 0.747 nan 8.270 nan 0.000 0.442 72 D N 0.105 120.556 120.400 0.086 0.000 2.339 72 D HA 0.151 4.791 4.640 0.000 0.000 0.217 72 D C 1.453 177.821 176.300 0.113 0.000 1.050 72 D CA -0.382 53.667 54.000 0.082 0.000 0.856 72 D CB 0.300 41.140 40.800 0.066 0.000 0.922 72 D HN 0.300 nan 8.370 nan 0.000 0.518 73 Y N 2.352 122.647 120.300 -0.009 0.000 2.053 73 Y HA -0.311 4.239 4.550 0.000 0.000 0.277 73 Y C 2.281 178.176 175.900 -0.009 0.000 1.159 73 Y CA 1.951 60.038 58.100 -0.021 0.000 1.125 73 Y CB -0.503 37.941 38.460 -0.026 0.000 0.969 73 Y HN 0.009 nan 8.280 nan 0.000 0.492 74 A N 0.115 122.921 122.820 -0.024 0.000 1.902 74 A HA -0.176 4.144 4.320 0.000 0.000 0.217 74 A C 1.594 179.135 177.584 -0.070 0.000 1.181 74 A CA 1.180 53.157 52.037 -0.100 0.000 0.623 74 A CB -0.954 18.038 19.000 -0.012 0.000 0.818 74 A HN 0.625 nan 8.150 nan 0.000 0.443 78 G N 1.767 110.576 108.800 0.015 0.000 2.513 78 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 78 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 78 G C 1.437 176.379 174.900 0.071 0.000 1.160 78 G CA 1.935 47.057 45.100 0.037 0.000 0.767 78 G HN 0.182 nan 8.290 nan 0.000 0.571 79 V N 0.046 120.010 119.914 0.084 0.000 2.323 79 V HA -0.106 4.014 4.120 0.000 0.000 0.244 79 V C 2.303 178.496 176.094 0.166 0.000 1.041 79 V CA 1.649 64.006 62.300 0.095 0.000 1.025 79 V CB -0.717 31.140 31.823 0.057 0.000 0.656 79 V HN 0.651 nan 8.190 nan 0.000 0.451 80 W N 1.670 122.978 121.300 0.012 0.000 2.317 80 W HA -0.239 4.421 4.660 0.000 0.000 0.318 80 W C 2.068 178.677 176.519 0.151 0.000 1.227 80 W CA 2.352 59.746 57.345 0.080 0.000 1.269 80 W CB -0.384 29.084 29.460 0.012 0.000 1.155 80 W HN 0.350 nan 8.180 nan 0.000 0.484 81 D N 0.400 120.922 120.400 0.205 0.000 2.149 81 D HA -0.140 4.500 4.640 0.000 0.000 0.198 81 D C 2.300 178.588 176.300 -0.020 0.000 0.990 81 D CA 2.089 56.135 54.000 0.077 0.000 0.839 81 D CB -0.783 40.080 40.800 0.105 0.000 0.948 81 D HN 0.199 nan 8.370 nan 0.000 0.460 82 A N -0.400 122.431 122.820 0.019 0.000 1.970 82 A HA -0.079 4.241 4.320 0.000 0.000 0.216 82 A C 2.069 179.650 177.584 -0.005 0.000 1.170 82 A CA 0.860 52.899 52.037 0.003 0.000 0.645 82 A CB -0.919 18.098 19.000 0.029 0.000 0.816 82 A HN 0.403 nan 8.150 nan 0.000 0.447 83 W N 1.629 122.807 121.300 -0.204 0.000 2.443 83 W HA 0.057 4.717 4.660 0.000 0.000 0.296 83 W C 0.831 177.151 176.519 -0.331 0.000 1.202 83 W CA 1.490 58.689 57.345 -0.243 0.000 1.312 83 W CB -0.397 28.918 29.460 -0.241 0.000 1.120 83 W HN 0.169 nan 8.180 nan 0.000 0.536 84 V N 1.697 121.318 119.914 -0.489 0.000 2.901 84 V HA 0.366 4.486 4.120 0.000 0.000 0.307 84 V C 0.389 176.144 176.094 -0.564 0.000 1.084 84 V CA -0.747 61.098 62.300 -0.759 0.000 1.184 84 V CB -0.336 31.109 31.823 -0.630 0.000 0.941 84 V HN 0.343 nan 8.190 nan 0.000 0.493 85 A N 4.392 126.875 122.820 -0.561 0.000 2.438 85 A HA 0.660 4.980 4.320 0.000 0.000 0.280 85 A C 0.898 178.332 177.584 -0.250 0.000 1.160 85 A CA 0.104 51.917 52.037 -0.373 0.000 0.821 85 A CB -0.648 18.141 19.000 -0.352 0.000 1.101 85 A HN 2.176 nan 8.150 nan 0.000 0.515 86 A N 2.429 125.134 122.820 -0.192 0.000 2.565 86 A HA 0.453 4.773 4.320 0.000 0.000 0.237 86 A C 1.730 179.245 177.584 -0.115 0.000 1.053 86 A CA 0.794 52.752 52.037 -0.132 0.000 0.755 86 A CB -0.530 18.408 19.000 -0.104 0.000 0.980 86 A HN 2.692 nan 8.150 nan 0.000 0.506 87 G N 1.921 110.668 108.800 -0.088 0.000 2.220 87 G HA2 -0.302 3.658 3.960 0.000 0.000 0.269 87 G HA3 -0.302 3.658 3.960 0.000 0.000 0.269 87 G C 0.641 175.486 174.900 -0.090 0.000 0.977 87 G CA 0.883 45.937 45.100 -0.077 0.000 0.634 87 G HN 0.940 nan 8.290 nan 0.000 0.539 88 R N 0.878 121.306 120.500 -0.119 0.000 2.698 88 R HA 0.264 4.605 4.340 0.000 0.000 0.422 88 R C 0.427 176.650 176.300 -0.129 0.000 1.073 88 R CA 0.421 56.436 56.100 -0.141 0.000 1.054 88 R CB 0.529 30.709 30.300 -0.201 0.000 1.373 88 R HN 0.457 nan 8.270 nan 0.000 0.593 89 T N -0.158 114.350 114.554 -0.076 0.000 2.884 89 T HA 0.361 4.711 4.350 0.000 0.000 0.298 89 T C -1.465 173.264 174.700 0.049 0.000 0.998 89 T CA -1.241 60.848 62.100 -0.018 0.000 1.124 89 T CB 1.288 70.178 68.868 0.037 0.000 0.931 89 T HN 0.003 nan 8.240 nan 0.000 0.531 90 P HA 0.457 nan 4.420 nan 0.000 0.279 90 P C -0.381 177.003 177.300 0.139 0.000 1.276 90 P CA -0.774 62.403 63.100 0.130 0.000 0.801 90 P CB 0.445 32.260 31.700 0.192 0.000 1.127 91 A N 1.281 124.152 122.820 0.086 0.000 2.540 91 A HA 0.228 4.548 4.320 0.000 0.000 0.239 91 A C 0.473 178.096 177.584 0.065 0.000 1.061 91 A CA 0.328 52.401 52.037 0.060 0.000 0.758 91 A CB -0.459 18.562 19.000 0.034 0.000 0.991 91 A HN 0.599 nan 8.150 nan 0.000 0.502 92 R N 0.907 121.421 120.500 0.023 0.000 2.651 92 R HA 0.636 4.976 4.340 0.000 0.000 0.278 92 R C -1.248 174.999 176.300 -0.089 0.000 1.010 92 R CA -0.205 55.863 56.100 -0.052 0.000 0.896 92 R CB 2.076 32.327 30.300 -0.082 0.000 1.211 92 R HN 1.051 nan 8.270 nan 0.000 0.456 93 A N 2.275 125.005 122.820 -0.151 0.000 2.422 93 A HA 0.545 4.865 4.320 0.000 0.000 0.302 93 A C -1.573 175.875 177.584 -0.227 0.000 1.041 93 A CA -0.604 51.340 52.037 -0.154 0.000 0.708 93 A CB 1.599 20.521 19.000 -0.131 0.000 1.257 93 A HN 0.753 nan 8.150 nan 0.000 0.414 94 C N 3.520 122.713 119.300 -0.178 0.000 2.346 94 C HA 0.810 5.270 4.460 0.000 0.000 0.326 94 C C -0.395 174.497 174.990 -0.163 0.000 1.224 94 C CA -0.005 58.907 59.018 -0.178 0.000 1.408 94 C CB -0.359 27.356 27.740 -0.042 0.000 2.089 94 C HN 1.409 nan 8.230 nan 0.000 0.456 95 V N 2.940 122.763 119.914 -0.151 0.000 3.040 95 V HA 0.642 4.762 4.120 0.000 0.000 0.312 95 V C -0.560 175.543 176.094 0.015 0.000 1.115 95 V CA -0.657 61.603 62.300 -0.067 0.000 0.998 95 V CB 1.795 33.607 31.823 -0.018 0.000 1.042 95 V HN 0.863 nan 8.190 nan 0.000 0.433 96 E N 1.391 121.601 120.200 0.016 0.000 2.194 96 E HA 0.675 5.025 4.350 0.000 0.000 0.284 96 E C -0.440 176.207 176.600 0.078 0.000 1.035 96 E CA -0.206 56.219 56.400 0.042 0.000 0.836 96 E CB 1.223 30.926 29.700 0.004 0.000 1.070 96 E HN 1.238 nan 8.360 nan 0.000 0.401 97 A N 5.005 127.888 122.820 0.105 0.000 2.517 97 A HA 0.431 4.751 4.320 0.000 0.000 0.297 97 A C -0.770 176.840 177.584 0.042 0.000 1.050 97 A CA -0.772 51.303 52.037 0.063 0.000 0.694 97 A CB 1.161 20.190 19.000 0.049 0.000 1.277 97 A HN 0.711 nan 8.150 nan 0.000 0.400 98 R N 0.919 121.428 120.500 0.016 0.000 2.590 98 R HA 0.473 4.813 4.340 0.000 0.000 0.274 98 R C -0.375 175.933 176.300 0.013 0.000 1.061 98 R CA 0.151 56.262 56.100 0.019 0.000 1.081 98 R CB 0.351 30.653 30.300 0.003 0.000 0.984 98 R HN 0.658 nan 8.270 nan 0.000 0.448 99 L N 0.903 122.162 121.223 0.059 0.000 2.492 99 L HA 0.399 4.739 4.340 0.000 0.000 0.263 99 L C 1.490 178.404 176.870 0.073 0.000 1.062 99 L CA -0.592 54.315 54.840 0.112 0.000 0.817 99 L CB 0.782 43.006 42.059 0.275 0.000 1.441 99 L HN 0.696 nan 8.230 nan 0.000 0.493 100 A N -0.117 122.783 122.820 0.133 0.000 1.940 100 A HA -0.032 4.288 4.320 0.000 0.000 0.219 100 A C 0.939 178.338 177.584 -0.309 0.000 1.176 100 A CA 1.216 53.224 52.037 -0.048 0.000 0.631 100 A CB -0.301 18.731 19.000 0.053 0.000 0.814 100 A HN 0.597 nan 8.150 nan 0.000 0.446 101 R N -1.115 119.022 120.500 -0.604 0.000 2.637 101 R HA 0.331 4.671 4.340 0.000 0.000 0.291 101 R C -2.315 173.755 176.300 -0.383 0.000 0.963 101 R CA -2.060 53.596 56.100 -0.739 0.000 0.901 101 R CB 0.866 30.259 30.300 -1.511 0.000 1.160 101 R HN 0.069 nan 8.270 nan 0.000 0.457 102 P HA -0.128 nan 4.420 nan 0.000 0.218 102 P C 0.170 177.438 177.300 -0.054 0.000 1.149 102 P CA 1.293 64.328 63.100 -0.108 0.000 0.817 102 P CB 0.397 32.043 31.700 -0.090 0.000 0.785 103 E N -1.772 118.374 120.200 -0.090 0.000 2.358 103 E HA -0.085 4.265 4.350 0.000 0.000 0.195 103 E C 0.330 177.044 176.600 0.190 0.000 1.010 103 E CA 0.310 56.724 56.400 0.024 0.000 0.856 103 E CB -0.680 29.029 29.700 0.016 0.000 0.795 103 E HN 0.281 nan 8.360 nan 0.000 0.504 104 W N 1.719 123.023 121.300 0.006 0.000 2.356 104 W HA 0.228 4.888 4.660 0.000 0.000 0.311 104 W C 0.931 177.456 176.519 0.011 0.000 1.328 104 W CA -0.791 56.559 57.345 0.008 0.000 1.251 104 W CB 0.210 29.672 29.460 0.003 0.000 1.280 104 W HN 0.068 nan 8.180 nan 0.000 0.524 105 R N 1.744 122.369 120.500 0.209 0.000 2.308 105 R HA 0.250 4.590 4.340 0.000 0.000 0.202 105 R C -0.285 176.072 176.300 0.095 0.000 0.898 105 R CA -0.012 56.164 56.100 0.126 0.000 1.046 105 R CB 1.021 31.376 30.300 0.091 0.000 1.026 105 R HN 0.166 nan 8.270 nan 0.000 0.512 106 V N 0.915 120.872 119.914 0.071 0.000 2.891 106 V HA 0.310 4.430 4.120 0.000 0.000 0.304 106 V C -1.900 174.189 176.094 -0.009 0.000 1.171 106 V CA -0.720 61.599 62.300 0.033 0.000 0.943 106 V CB 2.434 34.257 31.823 -0.001 0.000 1.037 106 V HN 0.145 nan 8.190 nan 0.000 0.427 107 E N 5.445 125.670 120.200 0.041 0.000 2.256 107 E HA 0.656 5.007 4.350 0.000 0.000 0.268 107 E C -1.727 174.915 176.600 0.070 0.000 0.877 107 E CA -0.676 55.739 56.400 0.025 0.000 0.757 107 E CB 2.040 31.780 29.700 0.066 0.000 1.183 107 E HN 0.715 nan 8.360 nan 0.000 0.418 108 I N 3.708 124.279 120.570 0.001 0.000 2.465 108 I HA 0.373 4.543 4.170 0.000 0.000 0.291 108 I C -0.338 175.791 176.117 0.020 0.000 1.014 108 I CA -0.966 60.325 61.300 -0.015 0.000 1.093 108 I CB 1.762 39.735 38.000 -0.045 0.000 1.267 108 I HN 0.206 nan 8.210 nan 0.000 0.431 109 K N 6.960 127.381 120.400 0.034 0.000 2.339 109 K HA 0.537 4.857 4.320 0.000 0.000 0.264 109 K C -1.116 175.517 176.600 0.056 0.000 0.986 109 K CA -0.627 55.701 56.287 0.068 0.000 0.866 109 K CB 1.448 34.034 32.500 0.143 0.000 1.103 109 K HN 0.449 nan 8.250 nan 0.000 0.441 110 I N 2.827 123.435 120.570 0.063 0.000 2.441 110 I HA 0.306 4.476 4.170 0.000 0.000 0.295 110 I C 0.197 176.315 176.117 0.002 0.000 0.994 110 I CA -0.518 60.819 61.300 0.062 0.000 1.144 110 I CB 2.010 40.066 38.000 0.094 0.000 1.314 110 I HN 0.398 nan 8.210 nan 0.000 0.445 111 T N 5.012 119.530 114.554 -0.060 0.000 2.829 111 T HA 0.830 5.180 4.350 0.000 0.000 0.280 111 T C -0.167 174.429 174.700 -0.174 0.000 0.999 111 T CA -0.514 61.429 62.100 -0.262 0.000 0.983 111 T CB 2.182 70.853 68.868 -0.328 0.000 0.968 111 T HN 0.791 nan 8.240 nan 0.000 0.446 112 A N 1.949 124.638 122.820 -0.219 0.000 2.567 112 A HA 0.923 5.243 4.320 0.000 0.000 0.289 112 A C -0.993 176.525 177.584 -0.110 0.000 1.177 112 A CA -0.857 51.121 52.037 -0.099 0.000 0.694 112 A CB 1.171 20.155 19.000 -0.027 0.000 1.292 112 A HN 1.042 nan 8.150 nan 0.000 0.425 113 V N -1.496 118.398 119.914 -0.033 0.000 2.680 113 V HA 0.684 4.804 4.120 0.000 0.000 0.309 113 V C -0.199 175.874 176.094 -0.035 0.000 1.052 113 V CA -0.935 61.349 62.300 -0.026 0.000 0.908 113 V CB 1.419 33.248 31.823 0.011 0.000 1.001 113 V HN 0.962 nan 8.190 nan 0.000 0.431 114 K N 3.707 124.078 120.400 -0.049 0.000 2.378 114 K HA 0.302 4.622 4.320 0.000 0.000 0.288 114 K C 0.296 176.840 176.600 -0.094 0.000 1.057 114 K CA -0.307 55.937 56.287 -0.071 0.000 0.971 114 K CB 0.352 32.832 32.500 -0.033 0.000 0.975 114 K HN 0.796 nan 8.250 nan 0.000 0.475 115 R N 3.096 123.477 120.500 -0.198 0.000 2.640 115 R HA -0.009 4.331 4.340 0.000 0.000 0.270 115 R C 0.010 176.244 176.300 -0.109 0.000 1.024 115 R CA -0.070 55.884 56.100 -0.244 0.000 1.085 115 R CB 0.285 30.327 30.300 -0.430 0.000 0.963 115 R HN 0.626 nan 8.270 nan 0.000 0.426 116 D N 0.647 121.011 120.400 -0.061 0.000 2.371 116 D HA 0.155 4.795 4.640 0.000 0.000 0.242 116 D C 0.460 176.742 176.300 -0.030 0.000 1.218 116 D CA 0.002 53.986 54.000 -0.026 0.000 0.945 116 D CB 0.753 41.552 40.800 -0.002 0.000 1.137 116 D HN 0.563 nan 8.370 nan 0.000 0.464 117 A N 0.000 122.811 122.820 -0.014 0.000 2.254 117 A HA 0.000 4.320 4.320 0.000 0.000 0.244 117 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 117 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486