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_A DATA FIRST_RESID 0 DATA SEQUENCE HXDIRYFGTT PRYSEAVGAN GLIFLSGXVP ENGETAAEQT ADVLAQIDRW DATA SEQUENCE LAECGSDKAH VLDAVIYLRD XGDYAEXNGV WDAWVAAGRT PARACVEARL DATA SEQUENCE ARPEWRVEIK ITAVKRD 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.340 175.328 0.021 0.000 0.993 0 H CA 0.000 56.059 56.048 0.018 0.000 1.023 0 H CB 0.000 29.773 29.762 0.018 0.000 1.292 3 I N 1.189 121.728 120.570 -0.051 0.000 2.404 3 I HA 0.447 4.617 4.170 -0.000 0.000 0.293 3 I C 0.305 176.268 176.117 -0.258 0.000 0.992 3 I CA -0.678 60.507 61.300 -0.191 0.000 1.149 3 I CB 1.966 39.779 38.000 -0.312 0.000 1.315 3 I HN -0.019 nan 8.210 nan 0.000 0.446 4 R N 5.180 125.493 120.500 -0.311 0.000 2.445 4 R HA 0.525 4.865 4.340 -0.000 0.000 0.308 4 R C -1.785 174.186 176.300 -0.548 0.000 0.961 4 R CA -0.554 55.330 56.100 -0.360 0.000 0.862 4 R CB 1.172 31.281 30.300 -0.319 0.000 1.144 4 R HN 0.465 nan 8.270 nan 0.000 0.447 5 Y N 3.820 123.922 120.300 -0.329 0.000 2.352 5 Y HA 0.420 4.970 4.550 -0.000 0.000 0.339 5 Y C -0.661 175.034 175.900 -0.342 0.000 0.992 5 Y CA -0.576 57.414 58.100 -0.184 0.000 1.100 5 Y CB 1.424 39.831 38.460 -0.088 0.000 1.192 5 Y HN 0.392 nan 8.280 nan 0.000 0.458 6 F N 0.194 120.222 119.950 0.129 0.000 2.520 6 F HA 0.563 5.090 4.527 -0.000 0.000 0.322 6 F C 0.784 176.557 175.800 -0.044 0.000 1.103 6 F CA -1.323 56.746 58.000 0.115 0.000 0.926 6 F CB 2.116 41.226 39.000 0.184 0.000 1.154 6 F HN 0.720 nan 8.300 nan 0.000 0.453 7 G N 1.827 110.768 108.800 0.235 0.000 2.371 7 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.299 7 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.299 7 G C -0.139 174.746 174.900 -0.024 0.000 1.014 7 G CA -0.020 45.149 45.100 0.115 0.000 1.097 7 G HN 0.696 nan 8.290 nan 0.000 0.512 8 T N 1.006 115.558 114.554 -0.003 0.000 2.870 8 T HA 0.529 4.879 4.350 -0.000 0.000 0.300 8 T C 1.062 175.672 174.700 -0.151 0.000 0.989 8 T CA 0.678 62.730 62.100 -0.081 0.000 1.139 8 T CB 1.232 70.056 68.868 -0.072 0.000 0.920 8 T HN 1.006 nan 8.240 nan 0.000 0.537 9 T N 0.684 115.061 114.554 -0.294 0.000 2.938 9 T HA 0.477 4.827 4.350 -0.000 0.000 0.285 9 T C -1.931 172.618 174.700 -0.251 0.000 1.028 9 T CA -2.139 59.768 62.100 -0.322 0.000 1.005 9 T CB 1.062 69.576 68.868 -0.589 0.000 1.157 9 T HN 0.143 nan 8.240 nan 0.000 0.550 10 P HA 0.072 nan 4.420 nan 0.000 0.226 10 P C 1.102 178.339 177.300 -0.104 0.000 1.146 10 P CA 0.737 63.764 63.100 -0.121 0.000 0.773 10 P CB 0.139 31.791 31.700 -0.080 0.000 0.772 11 R N -1.739 118.671 120.500 -0.149 0.000 2.276 11 R HA 0.128 4.468 4.340 -0.000 0.000 0.195 11 R C -0.170 176.184 176.300 0.089 0.000 0.908 11 R CA 0.220 56.315 56.100 -0.010 0.000 1.083 11 R CB 0.684 31.041 30.300 0.095 0.000 1.182 11 R HN 0.181 nan 8.270 nan 0.000 0.608 12 Y N -3.104 117.189 120.300 -0.011 0.000 2.677 12 Y HA 0.611 5.161 4.550 -0.000 0.000 0.334 12 Y C -1.482 174.409 175.900 -0.015 0.000 1.196 12 Y CA -1.335 56.761 58.100 -0.007 0.000 1.059 12 Y CB 0.971 39.426 38.460 -0.007 0.000 1.315 12 Y HN -0.268 nan 8.280 nan 0.000 0.455 13 S N 1.476 117.293 115.700 0.195 0.000 2.537 13 S HA 0.264 4.734 4.470 -0.000 0.000 0.301 13 S C 0.423 175.108 174.600 0.141 0.000 1.092 13 S CA -0.809 57.461 58.200 0.117 0.000 1.048 13 S CB 1.556 64.875 63.200 0.197 0.000 1.053 13 S HN 0.734 nan 8.310 nan 0.000 0.501 14 E N 1.088 121.210 120.200 -0.130 0.000 2.106 14 E HA 0.016 4.366 4.350 -0.000 0.000 0.192 14 E C 0.551 176.915 176.600 -0.394 0.000 0.984 14 E CA 0.621 56.735 56.400 -0.476 0.000 0.806 14 E CB 0.080 28.870 29.700 -1.517 0.000 0.750 14 E HN 0.615 nan 8.360 nan 0.000 0.458 15 A N 0.304 123.011 122.820 -0.188 0.000 2.486 15 A HA 0.571 4.891 4.320 -0.000 0.000 0.300 15 A C -1.037 176.736 177.584 0.316 0.000 1.048 15 A CA -0.580 51.475 52.037 0.029 0.000 0.696 15 A CB 2.053 20.997 19.000 -0.093 0.000 1.278 15 A HN -0.066 nan 8.150 nan 0.000 0.405 16 V N 1.167 121.240 119.914 0.266 0.000 2.623 16 V HA 0.729 4.849 4.120 -0.000 0.000 0.304 16 V C 0.454 176.695 176.094 0.246 0.000 1.054 16 V CA -0.069 62.355 62.300 0.207 0.000 0.882 16 V CB 1.964 33.834 31.823 0.079 0.000 1.002 16 V HN 1.362 nan 8.190 nan 0.000 0.424 17 G N 2.762 111.708 108.800 0.243 0.000 2.416 17 G HA2 0.833 4.793 3.960 -0.000 0.000 0.329 17 G HA3 0.833 4.793 3.960 -0.000 0.000 0.329 17 G C -0.782 174.171 174.900 0.088 0.000 1.173 17 G CA -0.313 44.913 45.100 0.211 0.000 0.929 17 G HN 1.254 nan 8.290 nan 0.000 0.475 18 A N 1.970 124.859 122.820 0.115 0.000 2.465 18 A HA 0.627 4.947 4.320 -0.000 0.000 0.292 18 A C 0.142 177.778 177.584 0.086 0.000 1.041 18 A CA -0.685 51.396 52.037 0.073 0.000 0.718 18 A CB 0.827 19.861 19.000 0.056 0.000 1.266 18 A HN 1.367 nan 8.150 nan 0.000 0.403 19 N N 0.870 119.604 118.700 0.057 0.000 2.699 19 N HA -0.136 4.604 4.740 -0.000 0.000 0.256 19 N C 1.211 176.750 175.510 0.048 0.000 0.993 19 N CA 2.711 55.790 53.050 0.050 0.000 0.759 19 N CB -0.705 37.811 38.487 0.048 0.000 0.906 19 N HN 2.445 nan 8.380 nan 0.000 0.541 20 G N -1.816 107.009 108.800 0.043 0.000 2.225 20 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.254 20 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.254 20 G C 0.154 175.060 174.900 0.010 0.000 0.988 20 G CA 0.464 45.579 45.100 0.025 0.000 0.625 20 G HN 0.464 nan 8.290 nan 0.000 0.527 21 L N 0.635 121.873 121.223 0.025 0.000 2.357 21 L HA 0.732 5.072 4.340 -0.000 0.000 0.273 21 L C 0.386 177.230 176.870 -0.042 0.000 1.080 21 L CA -0.916 53.898 54.840 -0.044 0.000 0.803 21 L CB 1.480 43.533 42.059 -0.009 0.000 1.174 21 L HN 0.102 nan 8.230 nan 0.000 0.443 22 I N 1.922 122.376 120.570 -0.193 0.000 2.466 22 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 22 I C -1.111 174.827 176.117 -0.298 0.000 1.026 22 I CA -0.205 61.023 61.300 -0.119 0.000 1.078 22 I CB 1.752 39.693 38.000 -0.098 0.000 1.249 22 I HN 0.287 nan 8.210 nan 0.000 0.429 23 F N 6.378 126.340 119.950 0.021 0.000 2.449 23 F HA 0.520 5.047 4.527 -0.000 0.000 0.342 23 F C -0.159 175.648 175.800 0.012 0.000 1.127 23 F CA -0.551 57.464 58.000 0.024 0.000 0.975 23 F CB 1.271 40.288 39.000 0.027 0.000 1.146 23 F HN 0.094 nan 8.300 nan 0.000 0.444 24 L N 2.324 123.626 121.223 0.131 0.000 2.325 24 L HA 0.425 4.765 4.340 -0.000 0.000 0.279 24 L C 0.521 177.420 176.870 0.049 0.000 1.054 24 L CA -0.715 54.157 54.840 0.053 0.000 0.804 24 L CB 1.608 43.689 42.059 0.036 0.000 1.200 24 L HN 0.549 nan 8.230 nan 0.000 0.436 25 S N 0.835 116.519 115.700 -0.028 0.000 2.576 25 S HA 0.185 4.655 4.470 -0.000 0.000 0.272 25 S C 0.624 175.180 174.600 -0.073 0.000 1.352 25 S CA -0.159 57.996 58.200 -0.075 0.000 1.021 25 S CB 1.069 64.157 63.200 -0.188 0.000 0.887 25 S HN 0.779 nan 8.310 nan 0.000 0.542 29 P HA 0.450 nan 4.420 nan 0.000 0.271 29 P C -0.080 177.071 177.300 -0.247 0.000 1.220 29 P CA 0.222 63.120 63.100 -0.337 0.000 0.768 29 P CB 0.637 32.208 31.700 -0.214 0.000 0.848 30 E N 1.022 121.162 120.200 -0.100 0.000 2.473 30 E HA 0.124 4.474 4.350 -0.000 0.000 0.204 30 E C -0.020 176.596 176.600 0.027 0.000 0.994 30 E CA 0.180 56.576 56.400 -0.006 0.000 0.945 30 E CB 0.306 30.011 29.700 0.007 0.000 0.990 30 E HN 0.473 nan 8.360 nan 0.000 0.493 31 N N 0.113 118.818 118.700 0.008 0.000 2.329 31 N HA 0.424 5.163 4.740 -0.000 0.000 0.282 31 N C -0.336 175.186 175.510 0.020 0.000 1.198 31 N CA 0.087 53.150 53.050 0.021 0.000 0.790 31 N CB 2.236 40.728 38.487 0.009 0.000 1.579 31 N HN 0.134 nan 8.380 nan 0.000 0.475 32 G N 0.409 109.228 108.800 0.032 0.000 2.699 32 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.686 32 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.686 32 G C 0.036 174.965 174.900 0.048 0.000 1.301 32 G CA 0.209 45.328 45.100 0.030 0.000 0.816 32 G HN 0.726 nan 8.290 nan 0.000 0.595 33 E N -1.245 118.981 120.200 0.044 0.000 2.354 33 E HA 0.214 4.564 4.350 -0.000 0.000 0.203 33 E C 1.679 178.308 176.600 0.049 0.000 0.841 33 E CA 0.956 57.388 56.400 0.053 0.000 1.046 33 E CB 0.341 30.067 29.700 0.044 0.000 1.040 33 E HN 1.090 nan 8.360 nan 0.000 0.504 34 T N -1.638 112.938 114.554 0.036 0.000 2.868 34 T HA 0.457 4.807 4.350 -0.000 0.000 0.292 34 T C 1.278 175.996 174.700 0.030 0.000 1.028 34 T CA -0.043 62.076 62.100 0.032 0.000 1.059 34 T CB 1.638 70.520 68.868 0.024 0.000 0.991 34 T HN 0.160 nan 8.240 nan 0.000 0.531 35 A N 1.961 124.799 122.820 0.030 0.000 1.917 35 A HA 0.087 4.407 4.320 -0.000 0.000 0.219 35 A C 2.665 180.256 177.584 0.012 0.000 1.182 35 A CA 2.093 54.145 52.037 0.025 0.000 0.633 35 A CB -1.561 17.455 19.000 0.028 0.000 0.819 35 A HN 1.304 nan 8.150 nan 0.000 0.448 36 A N -0.447 122.380 122.820 0.012 0.000 1.898 36 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 36 A C 1.934 179.518 177.584 -0.000 0.000 1.181 36 A CA 1.657 53.698 52.037 0.007 0.000 0.620 36 A CB -0.501 18.506 19.000 0.011 0.000 0.819 36 A HN 0.639 nan 8.150 nan 0.000 0.442 37 E N -0.489 119.713 120.200 0.004 0.000 2.072 37 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 37 E C 2.308 178.900 176.600 -0.012 0.000 0.985 37 E CA 1.298 57.698 56.400 -0.000 0.000 0.801 37 E CB -0.152 29.554 29.700 0.010 0.000 0.750 37 E HN 0.705 nan 8.360 nan 0.000 0.452 38 Q N -0.159 119.635 119.800 -0.009 0.000 2.123 38 Q HA -0.082 4.257 4.340 -0.000 0.000 0.199 38 Q C 2.165 178.132 176.000 -0.056 0.000 0.966 38 Q CA 1.400 57.187 55.803 -0.027 0.000 0.845 38 Q CB 0.086 28.821 28.738 -0.006 0.000 0.907 38 Q HN 0.229 nan 8.270 nan 0.000 0.439 39 T N 1.068 115.595 114.554 -0.045 0.000 2.746 39 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 39 T C 1.943 176.576 174.700 -0.111 0.000 1.039 39 T CA 1.168 63.228 62.100 -0.066 0.000 1.142 39 T CB -0.257 68.594 68.868 -0.028 0.000 0.866 39 T HN 0.370 nan 8.240 nan 0.000 0.444 40 A N 1.684 124.455 122.820 -0.081 0.000 1.883 40 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 40 A C 2.091 179.608 177.584 -0.112 0.000 1.186 40 A CA 2.263 54.244 52.037 -0.094 0.000 0.624 40 A CB -0.960 18.015 19.000 -0.041 0.000 0.822 40 A HN 0.565 nan 8.150 nan 0.000 0.444 41 D N -1.009 119.340 120.400 -0.084 0.000 2.117 41 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 41 D C 1.756 177.994 176.300 -0.103 0.000 0.982 41 D CA 1.378 55.332 54.000 -0.077 0.000 0.828 41 D CB -0.032 40.732 40.800 -0.059 0.000 0.967 41 D HN 0.124 nan 8.370 nan 0.000 0.464 42 V N 0.433 120.268 119.914 -0.131 0.000 2.295 42 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 42 V C 2.557 178.538 176.094 -0.189 0.000 1.049 42 V CA 1.355 63.569 62.300 -0.144 0.000 1.024 42 V CB -0.479 31.256 31.823 -0.146 0.000 0.648 42 V HN 0.351 nan 8.190 nan 0.000 0.447 43 L N -0.059 120.967 121.223 -0.329 0.000 2.083 43 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 43 L C 2.670 179.352 176.870 -0.313 0.000 1.083 43 L CA 1.504 55.971 54.840 -0.622 0.000 0.752 43 L CB -0.775 40.579 42.059 -1.176 0.000 0.899 43 L HN 0.377 nan 8.230 nan 0.000 0.433 44 A N -0.522 122.200 122.820 -0.164 0.000 1.969 44 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 44 A C 2.224 179.795 177.584 -0.021 0.000 1.169 44 A CA 1.339 53.352 52.037 -0.041 0.000 0.635 44 A CB -0.347 18.631 19.000 -0.037 0.000 0.810 44 A HN 0.473 nan 8.150 nan 0.000 0.445 45 Q N -0.569 119.218 119.800 -0.021 0.000 2.119 45 Q HA -0.075 4.265 4.340 -0.000 0.000 0.201 45 Q C 1.988 178.069 176.000 0.135 0.000 0.972 45 Q CA 1.382 57.213 55.803 0.047 0.000 0.847 45 Q CB -0.299 28.504 28.738 0.109 0.000 0.903 45 Q HN 0.736 nan 8.270 nan 0.000 0.433 46 I N 1.135 121.765 120.570 0.100 0.000 2.163 46 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 46 I C 1.705 177.939 176.117 0.195 0.000 1.085 46 I CA 1.142 62.538 61.300 0.161 0.000 1.347 46 I CB -0.298 37.752 38.000 0.082 0.000 1.044 46 I HN 0.157 nan 8.210 nan 0.000 0.408 47 D N 0.480 120.998 120.400 0.196 0.000 2.116 47 D HA -0.227 4.413 4.640 -0.000 0.000 0.193 47 D C 2.223 178.550 176.300 0.046 0.000 0.998 47 D CA 1.103 55.205 54.000 0.170 0.000 0.836 47 D CB -0.398 40.517 40.800 0.193 0.000 0.951 47 D HN 0.174 nan 8.370 nan 0.000 0.449 48 R N -0.087 120.391 120.500 -0.036 0.000 2.080 48 R HA -0.155 4.185 4.340 -0.000 0.000 0.236 48 R C 2.406 178.559 176.300 -0.244 0.000 1.137 48 R CA 1.402 57.378 56.100 -0.207 0.000 0.943 48 R CB -0.787 29.293 30.300 -0.366 0.000 0.846 48 R HN 0.321 nan 8.270 nan 0.000 0.431 49 W N 0.986 122.280 121.300 -0.009 0.000 2.388 49 W HA -0.077 4.583 4.660 -0.000 0.000 0.294 49 W C 2.299 178.751 176.519 -0.112 0.000 1.212 49 W CA 0.346 57.661 57.345 -0.050 0.000 1.271 49 W CB -0.329 29.117 29.460 -0.023 0.000 1.126 49 W HN 0.082 nan 8.180 nan 0.000 0.535 50 L N -0.037 121.264 121.223 0.130 0.000 1.989 50 L HA -0.264 4.076 4.340 -0.000 0.000 0.211 50 L C 2.696 179.548 176.870 -0.029 0.000 1.071 50 L CA 1.503 56.365 54.840 0.037 0.000 0.749 50 L CB -1.437 40.664 42.059 0.070 0.000 0.890 50 L HN 0.023 nan 8.230 nan 0.000 0.431 51 A N -0.017 122.787 122.820 -0.028 0.000 1.883 51 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 51 A C 2.148 179.697 177.584 -0.058 0.000 1.186 51 A CA 2.026 54.033 52.037 -0.050 0.000 0.624 51 A CB -0.619 18.349 19.000 -0.053 0.000 0.822 51 A HN 0.417 nan 8.150 nan 0.000 0.444 52 E N -0.316 119.844 120.200 -0.066 0.000 2.171 52 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 52 E C 1.448 178.001 176.600 -0.078 0.000 0.997 52 E CA 1.777 58.158 56.400 -0.031 0.000 0.810 52 E CB -0.635 29.069 29.700 0.008 0.000 0.738 52 E HN 0.578 nan 8.360 nan 0.000 0.467 53 C N -0.639 118.520 119.300 -0.235 0.000 2.673 53 C HA 0.506 4.966 4.460 -0.000 0.000 0.274 53 C C 1.402 176.309 174.990 -0.139 0.000 1.276 53 C CA 0.217 58.994 59.018 -0.401 0.000 1.701 53 C CB -0.984 26.401 27.740 -0.593 0.000 1.836 53 C HN 0.636 nan 8.230 nan 0.000 0.596 54 G N 1.343 110.095 108.800 -0.081 0.000 2.160 54 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.244 54 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.244 54 G C 0.060 174.892 174.900 -0.112 0.000 1.022 54 G CA 0.572 45.631 45.100 -0.067 0.000 0.741 54 G HN 0.592 nan 8.290 nan 0.000 0.508 55 S N -0.781 114.853 115.700 -0.111 0.000 2.851 55 S HA 0.830 5.300 4.470 -0.000 0.000 0.317 55 S C -0.717 173.835 174.600 -0.079 0.000 1.144 55 S CA 0.616 58.742 58.200 -0.124 0.000 0.862 55 S CB 1.795 64.949 63.200 -0.077 0.000 1.259 55 S HN 1.062 nan 8.310 nan 0.000 0.564 56 D N -1.045 119.339 120.400 -0.026 0.000 2.713 56 D HA 0.246 4.886 4.640 -0.000 0.000 0.306 56 D C 0.100 176.409 176.300 0.016 0.000 1.299 56 D CA -0.654 53.349 54.000 0.006 0.000 0.823 56 D CB 0.236 41.028 40.800 -0.013 0.000 1.353 56 D HN 0.496 nan 8.370 nan 0.000 0.447 57 K N -0.646 119.695 120.400 -0.098 0.000 2.211 57 K HA 0.025 4.345 4.320 -0.000 0.000 0.203 57 K C 1.427 177.853 176.600 -0.290 0.000 1.050 57 K CA 1.185 57.300 56.287 -0.286 0.000 0.945 57 K CB -0.320 31.661 32.500 -0.865 0.000 0.732 57 K HN 0.334 nan 8.250 nan 0.000 0.451 58 A N 1.263 123.963 122.820 -0.201 0.000 2.235 58 A HA -0.024 4.296 4.320 -0.000 0.000 0.208 58 A C 0.171 177.540 177.584 -0.358 0.000 1.172 58 A CA 0.490 52.380 52.037 -0.245 0.000 0.786 58 A CB -0.490 18.379 19.000 -0.218 0.000 0.804 58 A HN 0.482 nan 8.150 nan 0.000 0.479 59 H N -1.695 117.308 119.070 -0.110 0.000 2.575 59 H HA 0.335 4.891 4.556 -0.000 0.000 0.256 59 H C -0.555 174.738 175.328 -0.058 0.000 1.162 59 H CA -0.467 55.536 56.048 -0.075 0.000 0.969 59 H CB 0.360 30.083 29.762 -0.065 0.000 1.796 59 H HN 0.116 nan 8.280 nan 0.000 0.607 60 V N 1.950 121.872 119.914 0.013 0.000 2.530 60 V HA 0.008 4.128 4.120 -0.000 0.000 0.282 60 V C 1.257 177.361 176.094 0.016 0.000 1.048 60 V CA 0.160 62.480 62.300 0.034 0.000 0.997 60 V CB 1.231 33.107 31.823 0.089 0.000 0.987 60 V HN 0.509 nan 8.190 nan 0.000 0.477 61 L N 2.485 123.713 121.223 0.008 0.000 2.145 61 L HA 0.281 4.621 4.340 -0.000 0.000 0.201 61 L C 0.590 177.479 176.870 0.030 0.000 1.075 61 L CA 0.937 55.777 54.840 -0.000 0.000 0.773 61 L CB 0.187 42.225 42.059 -0.034 0.000 0.936 61 L HN 0.715 nan 8.230 nan 0.000 0.451 62 D N -1.119 119.307 120.400 0.042 0.000 2.859 62 D HA 0.607 5.247 4.640 -0.000 0.000 0.223 62 D C -1.396 174.959 176.300 0.091 0.000 1.218 62 D CA -0.249 53.786 54.000 0.058 0.000 0.850 62 D CB 2.137 42.955 40.800 0.029 0.000 1.656 62 D HN 0.083 nan 8.370 nan 0.000 0.484 63 A N 2.199 125.075 122.820 0.093 0.000 2.381 63 A HA 0.628 4.948 4.320 -0.000 0.000 0.299 63 A C -1.424 176.118 177.584 -0.071 0.000 1.049 63 A CA -0.631 51.453 52.037 0.078 0.000 0.715 63 A CB 1.529 20.678 19.000 0.248 0.000 1.222 63 A HN 0.381 nan 8.150 nan 0.000 0.428 64 V N 3.661 123.504 119.914 -0.118 0.000 2.370 64 V HA 0.429 4.548 4.120 -0.000 0.000 0.283 64 V C -0.356 175.484 176.094 -0.423 0.000 1.023 64 V CA -0.145 61.975 62.300 -0.299 0.000 0.857 64 V CB 1.090 32.719 31.823 -0.324 0.000 0.985 64 V HN 0.713 nan 8.190 nan 0.000 0.443 65 I N 5.445 125.728 120.570 -0.477 0.000 2.362 65 I HA 0.436 4.606 4.170 -0.000 0.000 0.289 65 I C -1.064 174.815 176.117 -0.397 0.000 0.994 65 I CA -0.501 60.575 61.300 -0.374 0.000 1.158 65 I CB 1.195 38.987 38.000 -0.346 0.000 1.315 65 I HN 0.479 nan 8.210 nan 0.000 0.451 66 Y N 6.506 126.780 120.300 -0.043 0.000 2.331 66 Y HA 0.592 5.142 4.550 -0.000 0.000 0.338 66 Y C -0.176 175.723 175.900 -0.002 0.000 0.992 66 Y CA -0.645 57.446 58.100 -0.015 0.000 1.121 66 Y CB 1.158 39.617 38.460 -0.002 0.000 1.184 66 Y HN 0.328 nan 8.280 nan 0.000 0.469 67 L N 3.447 124.755 121.223 0.142 0.000 2.334 67 L HA 0.519 4.859 4.340 -0.000 0.000 0.276 67 L C 1.498 178.433 176.870 0.108 0.000 1.014 67 L CA -0.867 54.036 54.840 0.107 0.000 0.815 67 L CB 1.967 44.077 42.059 0.085 0.000 1.268 67 L HN 0.669 nan 8.230 nan 0.000 0.428 68 R N 0.440 120.999 120.500 0.098 0.000 2.096 68 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 68 R C 0.212 176.547 176.300 0.058 0.000 1.127 68 R CA 1.368 57.516 56.100 0.079 0.000 0.968 68 R CB 0.277 30.626 30.300 0.081 0.000 0.861 68 R HN 0.736 nan 8.270 nan 0.000 0.440 72 D N 0.275 120.727 120.400 0.086 0.000 2.328 72 D HA 0.133 4.773 4.640 -0.000 0.000 0.226 72 D C 1.409 177.768 176.300 0.098 0.000 1.066 72 D CA -0.358 53.688 54.000 0.077 0.000 0.861 72 D CB 0.329 41.165 40.800 0.059 0.000 0.912 72 D HN 0.331 nan 8.370 nan 0.000 0.521 73 Y N 2.392 122.686 120.300 -0.009 0.000 2.081 73 Y HA -0.304 4.246 4.550 -0.000 0.000 0.280 73 Y C 2.326 178.219 175.900 -0.011 0.000 1.163 73 Y CA 1.941 60.028 58.100 -0.022 0.000 1.135 73 Y CB -0.357 38.087 38.460 -0.026 0.000 0.970 73 Y HN 0.022 nan 8.280 nan 0.000 0.498 74 A N 0.012 122.843 122.820 0.018 0.000 1.902 74 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 74 A C 1.568 179.118 177.584 -0.057 0.000 1.181 74 A CA 1.112 53.117 52.037 -0.054 0.000 0.623 74 A CB -0.845 18.170 19.000 0.025 0.000 0.818 74 A HN 0.603 nan 8.150 nan 0.000 0.443 78 G N 1.468 110.278 108.800 0.016 0.000 2.440 78 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.218 78 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.218 78 G C 1.431 176.374 174.900 0.071 0.000 1.154 78 G CA 1.702 46.825 45.100 0.039 0.000 0.767 78 G HN 0.172 nan 8.290 nan 0.000 0.552 79 V N 0.089 120.051 119.914 0.079 0.000 2.323 79 V HA -0.100 4.020 4.120 -0.000 0.000 0.244 79 V C 2.307 178.496 176.094 0.159 0.000 1.041 79 V CA 1.580 63.932 62.300 0.088 0.000 1.025 79 V CB -0.665 31.186 31.823 0.047 0.000 0.656 79 V HN 0.654 nan 8.190 nan 0.000 0.451 80 W N 1.642 122.945 121.300 0.005 0.000 2.318 80 W HA -0.231 4.429 4.660 -0.000 0.000 0.313 80 W C 2.018 178.623 176.519 0.144 0.000 1.221 80 W CA 2.313 59.704 57.345 0.076 0.000 1.266 80 W CB -0.400 29.062 29.460 0.004 0.000 1.150 80 W HN 0.350 nan 8.180 nan 0.000 0.496 81 D N 0.454 120.988 120.400 0.223 0.000 2.144 81 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 81 D C 2.325 178.623 176.300 -0.003 0.000 0.984 81 D CA 2.035 56.092 54.000 0.095 0.000 0.834 81 D CB -0.758 40.113 40.800 0.118 0.000 0.955 81 D HN 0.191 nan 8.370 nan 0.000 0.465 82 A N -0.525 122.317 122.820 0.036 0.000 2.014 82 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 82 A C 2.043 179.636 177.584 0.014 0.000 1.163 82 A CA 0.879 52.928 52.037 0.020 0.000 0.652 82 A CB -0.844 18.183 19.000 0.044 0.000 0.808 82 A HN 0.410 nan 8.150 nan 0.000 0.449 83 W N 1.396 122.576 121.300 -0.200 0.000 2.481 83 W HA 0.119 4.779 4.660 -0.000 0.000 0.293 83 W C 0.796 177.120 176.519 -0.325 0.000 1.201 83 W CA 1.227 58.429 57.345 -0.239 0.000 1.328 83 W CB -0.356 28.961 29.460 -0.237 0.000 1.112 83 W HN 0.156 nan 8.180 nan 0.000 0.546 84 V N 1.928 121.544 119.914 -0.496 0.000 2.928 84 V HA 0.332 4.452 4.120 -0.000 0.000 0.307 84 V C 0.428 176.187 176.094 -0.558 0.000 1.105 84 V CA -0.734 61.122 62.300 -0.740 0.000 1.223 84 V CB -0.519 30.939 31.823 -0.608 0.000 0.930 84 V HN 0.343 nan 8.190 nan 0.000 0.499 85 A N 4.275 126.760 122.820 -0.559 0.000 2.444 85 A HA 0.639 4.959 4.320 -0.000 0.000 0.273 85 A C 0.842 178.273 177.584 -0.256 0.000 1.136 85 A CA 0.147 51.958 52.037 -0.377 0.000 0.799 85 A CB -0.613 18.175 19.000 -0.353 0.000 1.081 85 A HN 2.145 nan 8.150 nan 0.000 0.509 86 A N 2.409 125.110 122.820 -0.198 0.000 2.462 86 A HA 0.502 4.822 4.320 -0.000 0.000 0.243 86 A C 1.668 179.180 177.584 -0.119 0.000 1.076 86 A CA 0.585 52.540 52.037 -0.138 0.000 0.773 86 A CB -0.418 18.517 19.000 -0.108 0.000 1.010 86 A HN 2.680 nan 8.150 nan 0.000 0.493 87 G N 1.622 110.367 108.800 -0.092 0.000 2.220 87 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.269 87 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.269 87 G C 0.569 175.412 174.900 -0.094 0.000 0.977 87 G CA 0.892 45.944 45.100 -0.080 0.000 0.634 87 G HN 0.916 nan 8.290 nan 0.000 0.539 88 R N 0.845 121.271 120.500 -0.124 0.000 2.711 88 R HA 0.289 4.629 4.340 -0.000 0.000 0.350 88 R C 0.317 176.533 176.300 -0.140 0.000 1.146 88 R CA 0.408 56.421 56.100 -0.145 0.000 1.190 88 R CB 0.550 30.727 30.300 -0.205 0.000 1.312 88 R HN 0.439 nan 8.270 nan 0.000 0.635 89 T N -0.829 113.673 114.554 -0.087 0.000 2.889 89 T HA 0.467 4.817 4.350 -0.000 0.000 0.291 89 T C -1.548 173.170 174.700 0.031 0.000 0.995 89 T CA -1.409 60.665 62.100 -0.043 0.000 1.092 89 T CB 1.554 70.426 68.868 0.008 0.000 0.954 89 T HN -0.004 nan 8.240 nan 0.000 0.506 90 P HA 0.443 nan 4.420 nan 0.000 0.278 90 P C -0.412 176.968 177.300 0.135 0.000 1.266 90 P CA -0.735 62.436 63.100 0.120 0.000 0.807 90 P CB 0.373 32.183 31.700 0.182 0.000 1.094 91 A N 1.376 124.248 122.820 0.086 0.000 2.540 91 A HA 0.211 4.531 4.320 -0.000 0.000 0.239 91 A C 0.485 178.113 177.584 0.073 0.000 1.061 91 A CA 0.323 52.398 52.037 0.065 0.000 0.758 91 A CB -0.494 18.530 19.000 0.039 0.000 0.991 91 A HN 0.587 nan 8.150 nan 0.000 0.502 92 R N 1.051 121.573 120.500 0.037 0.000 2.673 92 R HA 0.656 4.996 4.340 -0.000 0.000 0.281 92 R C -1.123 175.134 176.300 -0.072 0.000 0.991 92 R CA -0.213 55.868 56.100 -0.031 0.000 0.896 92 R CB 2.075 32.340 30.300 -0.059 0.000 1.201 92 R HN 1.025 nan 8.270 nan 0.000 0.457 93 A N 2.074 124.815 122.820 -0.131 0.000 2.449 93 A HA 0.561 4.881 4.320 -0.000 0.000 0.302 93 A C -1.605 175.858 177.584 -0.203 0.000 1.048 93 A CA -0.618 51.339 52.037 -0.134 0.000 0.708 93 A CB 1.648 20.581 19.000 -0.111 0.000 1.274 93 A HN 0.765 nan 8.150 nan 0.000 0.410 94 C N 3.299 122.512 119.300 -0.145 0.000 2.346 94 C HA 0.795 5.255 4.460 -0.000 0.000 0.326 94 C C -0.478 174.447 174.990 -0.107 0.000 1.224 94 C CA -0.064 58.874 59.018 -0.133 0.000 1.408 94 C CB -0.399 27.355 27.740 0.023 0.000 2.089 94 C HN 1.350 nan 8.230 nan 0.000 0.456 95 V N 2.893 122.736 119.914 -0.119 0.000 3.001 95 V HA 0.633 4.753 4.120 -0.000 0.000 0.314 95 V C -0.418 175.699 176.094 0.038 0.000 1.099 95 V CA -0.670 61.606 62.300 -0.039 0.000 0.989 95 V CB 1.774 33.597 31.823 -0.001 0.000 1.040 95 V HN 0.865 nan 8.190 nan 0.000 0.434 96 E N 1.392 121.615 120.200 0.039 0.000 2.152 96 E HA 0.652 5.002 4.350 -0.000 0.000 0.285 96 E C -0.413 176.243 176.600 0.093 0.000 1.043 96 E CA -0.177 56.259 56.400 0.061 0.000 0.839 96 E CB 1.079 30.791 29.700 0.021 0.000 1.069 96 E HN 1.185 nan 8.360 nan 0.000 0.399 97 A N 5.158 128.052 122.820 0.123 0.000 2.488 97 A HA 0.442 4.762 4.320 -0.000 0.000 0.298 97 A C -0.685 176.933 177.584 0.056 0.000 1.044 97 A CA -0.799 51.285 52.037 0.079 0.000 0.693 97 A CB 1.204 20.245 19.000 0.068 0.000 1.272 97 A HN 0.673 nan 8.150 nan 0.000 0.402 98 R N 0.867 121.380 120.500 0.023 0.000 2.594 98 R HA 0.493 4.833 4.340 -0.000 0.000 0.272 98 R C -0.523 175.784 176.300 0.013 0.000 1.074 98 R CA 0.042 56.155 56.100 0.021 0.000 1.105 98 R CB 0.354 30.654 30.300 -0.000 0.000 1.008 98 R HN 0.645 nan 8.270 nan 0.000 0.472 99 L N 0.396 121.651 121.223 0.054 0.000 2.299 99 L HA 0.406 4.746 4.340 -0.000 0.000 0.268 99 L C 1.435 178.317 176.870 0.020 0.000 1.012 99 L CA -0.646 54.261 54.840 0.112 0.000 0.816 99 L CB 0.917 43.172 42.059 0.326 0.000 1.355 99 L HN 0.674 nan 8.230 nan 0.000 0.457 100 A N -0.129 122.715 122.820 0.041 0.000 1.972 100 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 100 A C 1.017 178.304 177.584 -0.495 0.000 1.169 100 A CA 1.208 53.135 52.037 -0.182 0.000 0.635 100 A CB -0.284 18.681 19.000 -0.058 0.000 0.810 100 A HN 0.653 nan 8.150 nan 0.000 0.446 101 R N -0.987 118.935 120.500 -0.963 0.000 2.637 101 R HA 0.330 4.670 4.340 -0.000 0.000 0.291 101 R C -2.079 173.906 176.300 -0.525 0.000 0.963 101 R CA -2.023 53.509 56.100 -0.947 0.000 0.901 101 R CB 1.229 30.568 30.300 -1.602 0.000 1.160 101 R HN 0.057 nan 8.270 nan 0.000 0.457 102 P HA -0.148 nan 4.420 nan 0.000 0.218 102 P C -0.003 177.253 177.300 -0.073 0.000 1.149 102 P CA 1.351 64.365 63.100 -0.142 0.000 0.817 102 P CB 0.393 32.027 31.700 -0.109 0.000 0.785 103 E N -1.800 118.343 120.200 -0.095 0.000 2.435 103 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 103 E C 0.292 177.014 176.600 0.204 0.000 1.029 103 E CA 0.174 56.597 56.400 0.039 0.000 0.865 103 E CB -0.667 29.061 29.700 0.048 0.000 0.833 103 E HN 0.277 nan 8.360 nan 0.000 0.510 104 W N 1.781 123.084 121.300 0.005 0.000 2.368 104 W HA 0.209 4.869 4.660 -0.000 0.000 0.316 104 W C 0.947 177.471 176.519 0.009 0.000 1.375 104 W CA -0.761 56.588 57.345 0.006 0.000 1.261 104 W CB 0.118 29.579 29.460 0.002 0.000 1.298 104 W HN 0.076 nan 8.180 nan 0.000 0.539 105 R N 1.646 122.275 120.500 0.215 0.000 2.334 105 R HA 0.267 4.607 4.340 -0.000 0.000 0.212 105 R C -0.310 176.053 176.300 0.106 0.000 0.897 105 R CA -0.011 56.168 56.100 0.131 0.000 1.056 105 R CB 0.964 31.318 30.300 0.091 0.000 1.046 105 R HN 0.185 nan 8.270 nan 0.000 0.513 106 V N 0.780 120.751 119.914 0.095 0.000 2.924 106 V HA 0.282 4.402 4.120 -0.000 0.000 0.300 106 V C -1.966 174.134 176.094 0.010 0.000 1.227 106 V CA -0.728 61.601 62.300 0.050 0.000 0.954 106 V CB 2.505 34.332 31.823 0.008 0.000 1.055 106 V HN 0.158 nan 8.190 nan 0.000 0.429 107 E N 5.268 125.499 120.200 0.053 0.000 2.275 107 E HA 0.656 5.006 4.350 -0.000 0.000 0.270 107 E C -1.799 174.847 176.600 0.077 0.000 0.882 107 E CA -0.664 55.756 56.400 0.034 0.000 0.758 107 E CB 2.069 31.814 29.700 0.075 0.000 1.195 107 E HN 0.702 nan 8.360 nan 0.000 0.419 108 I N 4.009 124.587 120.570 0.014 0.000 2.436 108 I HA 0.340 4.510 4.170 -0.000 0.000 0.289 108 I C -0.429 175.712 176.117 0.041 0.000 1.010 108 I CA -0.880 60.423 61.300 0.005 0.000 1.098 108 I CB 1.744 39.733 38.000 -0.018 0.000 1.266 108 I HN 0.249 nan 8.210 nan 0.000 0.434 109 K N 7.780 128.215 120.400 0.059 0.000 2.307 109 K HA 0.528 4.848 4.320 -0.000 0.000 0.263 109 K C -1.456 175.191 176.600 0.079 0.000 0.973 109 K CA -0.448 55.892 56.287 0.089 0.000 0.846 109 K CB 1.391 33.988 32.500 0.162 0.000 1.100 109 K HN 0.490 nan 8.250 nan 0.000 0.438 110 I N 3.106 123.728 120.570 0.087 0.000 2.530 110 I HA 0.267 4.437 4.170 -0.000 0.000 0.297 110 I C -0.098 176.038 176.117 0.032 0.000 1.011 110 I CA -0.614 60.737 61.300 0.086 0.000 1.107 110 I CB 2.056 40.123 38.000 0.112 0.000 1.285 110 I HN 0.511 nan 8.210 nan 0.000 0.436 111 T N 5.087 119.625 114.554 -0.026 0.000 2.792 111 T HA 0.777 5.126 4.350 -0.000 0.000 0.280 111 T C -0.053 174.552 174.700 -0.159 0.000 0.990 111 T CA -0.476 61.495 62.100 -0.215 0.000 0.960 111 T CB 1.923 70.623 68.868 -0.279 0.000 0.939 111 T HN 0.763 nan 8.240 nan 0.000 0.439 112 A N 2.438 125.136 122.820 -0.203 0.000 2.486 112 A HA 0.928 5.248 4.320 -0.000 0.000 0.289 112 A C -1.044 176.472 177.584 -0.115 0.000 1.176 112 A CA -0.754 51.224 52.037 -0.098 0.000 0.757 112 A CB 1.565 20.547 19.000 -0.031 0.000 1.337 112 A HN 0.644 nan 8.150 nan 0.000 0.423 113 V N 0.758 120.651 119.914 -0.035 0.000 2.513 113 V HA 0.417 4.537 4.120 -0.000 0.000 0.299 113 V C 0.064 176.136 176.094 -0.038 0.000 1.035 113 V CA -0.784 61.501 62.300 -0.026 0.000 0.889 113 V CB 1.647 33.481 31.823 0.018 0.000 0.988 113 V HN 0.875 nan 8.190 nan 0.000 0.440 114 K N 5.707 126.078 120.400 -0.048 0.000 2.383 114 K HA 0.277 4.597 4.320 -0.000 0.000 0.286 114 K C 0.153 176.694 176.600 -0.098 0.000 1.051 114 K CA -0.313 55.933 56.287 -0.069 0.000 0.974 114 K CB 0.309 32.793 32.500 -0.025 0.000 0.968 114 K HN 0.620 nan 8.250 nan 0.000 0.475 115 R N 3.095 123.477 120.500 -0.197 0.000 2.583 115 R HA -0.038 4.302 4.340 -0.000 0.000 0.274 115 R C 0.160 176.396 176.300 -0.107 0.000 0.998 115 R CA 0.238 56.195 56.100 -0.238 0.000 1.081 115 R CB 0.317 30.409 30.300 -0.347 0.000 0.940 115 R HN 0.643 nan 8.270 nan 0.000 0.413 116 D N 0.000 120.360 120.400 -0.067 0.000 6.856 116 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 116 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 116 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 116 D HN 0.000 nan 8.370 nan 0.000 0.683