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 1naq_1_E DATA FIRST_RESID 7 DATA SEQUENCE SNTASVVVLC TAPDEATAQD LAAKVLAEKL AACATLIPGA TSLYYWEGKL DATA SEQUENCE EQEYEVQMIL KTTVSHQQAL LECLKSHHPY QTPELLVLPV THGDTDYLSW DATA SEQUENCE LNASL 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.595 174.600 -0.009 0.000 1.055 7 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 7 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 8 N N 2.597 121.292 118.700 -0.009 0.000 2.483 8 N HA 0.269 5.009 4.740 -0.000 0.000 0.264 8 N C -0.059 175.442 175.510 -0.016 0.000 1.197 8 N CA 0.397 53.438 53.050 -0.015 0.000 0.927 8 N CB 0.821 39.298 38.487 -0.016 0.000 1.065 8 N HN 0.727 nan 8.380 nan 0.000 0.461 9 T N 1.194 115.736 114.554 -0.020 0.000 2.897 9 T HA 0.389 4.739 4.350 -0.000 0.000 0.294 9 T C 0.617 175.308 174.700 -0.015 0.000 1.004 9 T CA -0.582 61.506 62.100 -0.020 0.000 1.106 9 T CB 0.780 69.633 68.868 -0.026 0.000 0.949 9 T HN 0.542 nan 8.240 nan 0.000 0.520 10 A N 3.058 125.872 122.820 -0.011 0.000 2.520 10 A HA 0.449 4.769 4.320 -0.000 0.000 0.235 10 A C 0.909 178.496 177.584 0.005 0.000 1.065 10 A CA -0.473 51.561 52.037 -0.005 0.000 0.764 10 A CB -0.098 18.902 19.000 0.000 0.000 1.002 10 A HN 0.920 nan 8.150 nan 0.000 0.502 11 S N 0.254 115.963 115.700 0.015 0.000 2.652 11 S HA 0.713 5.183 4.470 -0.000 0.000 0.270 11 S C -0.001 174.625 174.600 0.043 0.000 1.243 11 S CA 0.067 58.289 58.200 0.038 0.000 0.999 11 S CB 1.040 64.283 63.200 0.072 0.000 0.973 11 S HN 1.872 nan 8.310 nan 0.000 0.544 12 V N -1.704 118.241 119.914 0.052 0.000 3.181 12 V HA 0.821 4.940 4.120 -0.000 0.000 0.308 12 V C -0.838 175.293 176.094 0.061 0.000 1.214 12 V CA -1.022 61.308 62.300 0.051 0.000 1.053 12 V CB 1.416 33.262 31.823 0.039 0.000 1.069 12 V HN 0.781 nan 8.190 nan 0.000 0.441 13 V N 1.218 121.165 119.914 0.054 0.000 2.495 13 V HA 0.630 4.750 4.120 -0.000 0.000 0.298 13 V C -0.450 175.670 176.094 0.043 0.000 1.031 13 V CA -0.458 61.874 62.300 0.054 0.000 0.871 13 V CB 1.760 33.614 31.823 0.051 0.000 0.988 13 V HN 0.741 nan 8.190 nan 0.000 0.432 14 V N 6.371 126.311 119.914 0.043 0.000 2.378 14 V HA 0.459 4.578 4.120 -0.000 0.000 0.288 14 V C -0.143 175.972 176.094 0.034 0.000 1.016 14 V CA -0.521 61.801 62.300 0.036 0.000 0.840 14 V CB 1.603 33.448 31.823 0.036 0.000 0.994 14 V HN 0.628 nan 8.190 nan 0.000 0.431 15 L N 4.289 125.529 121.223 0.029 0.000 2.326 15 L HA 0.611 4.951 4.340 -0.000 0.000 0.278 15 L C -0.014 176.871 176.870 0.024 0.000 1.092 15 L CA 0.039 54.895 54.840 0.027 0.000 0.810 15 L CB 1.306 43.379 42.059 0.023 0.000 1.153 15 L HN 0.716 nan 8.230 nan 0.000 0.439 16 C N 1.240 120.557 119.300 0.027 0.000 3.285 16 C HA 0.746 5.206 4.460 -0.000 0.000 0.320 16 C C -0.275 174.735 174.990 0.033 0.000 1.411 16 C CA -0.100 58.934 59.018 0.027 0.000 1.429 16 C CB 2.629 30.390 27.740 0.036 0.000 1.812 16 C HN 0.846 nan 8.230 nan 0.000 0.454 17 T N 1.910 116.489 114.554 0.041 0.000 2.848 17 T HA 0.762 5.112 4.350 -0.000 0.000 0.285 17 T C -0.668 174.073 174.700 0.069 0.000 0.995 17 T CA -0.114 62.014 62.100 0.046 0.000 0.970 17 T CB 1.457 70.344 68.868 0.031 0.000 0.976 17 T HN 1.064 nan 8.240 nan 0.000 0.441 18 A N 3.925 126.778 122.820 0.055 0.000 2.380 18 A HA 0.853 5.173 4.320 -0.000 0.000 0.315 18 A C -1.941 175.669 177.584 0.043 0.000 1.101 18 A CA -1.777 50.291 52.037 0.050 0.000 0.771 18 A CB 1.310 20.328 19.000 0.030 0.000 1.287 18 A HN 0.533 nan 8.150 nan 0.000 0.436 19 P HA 0.021 nan 4.420 nan 0.000 0.224 19 P C -0.227 177.097 177.300 0.040 0.000 1.157 19 P CA 1.482 64.606 63.100 0.039 0.000 0.799 19 P CB -0.030 31.683 31.700 0.021 0.000 0.809 20 D N -2.995 117.417 120.400 0.020 0.000 2.643 20 D HA 0.149 4.789 4.640 -0.000 0.000 0.283 20 D C 0.653 176.951 176.300 -0.003 0.000 1.242 20 D CA -0.818 53.187 54.000 0.008 0.000 0.863 20 D CB 0.463 41.265 40.800 0.003 0.000 1.382 20 D HN -0.295 nan 8.370 nan 0.000 0.444 21 E N -0.322 119.870 120.200 -0.014 0.000 2.072 21 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 21 E C 1.971 178.561 176.600 -0.017 0.000 0.985 21 E CA 1.219 57.610 56.400 -0.016 0.000 0.801 21 E CB -0.186 29.501 29.700 -0.022 0.000 0.750 21 E HN 0.509 nan 8.360 nan 0.000 0.452 22 A N 1.058 123.867 122.820 -0.019 0.000 1.930 22 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 22 A C 2.406 179.974 177.584 -0.027 0.000 1.175 22 A CA 2.051 54.075 52.037 -0.022 0.000 0.627 22 A CB -0.936 18.051 19.000 -0.021 0.000 0.815 22 A HN 0.369 nan 8.150 nan 0.000 0.443 23 T N -1.501 113.038 114.554 -0.026 0.000 2.857 23 T HA 0.078 4.428 4.350 -0.000 0.000 0.266 23 T C 1.963 176.641 174.700 -0.037 0.000 1.048 23 T CA 1.806 63.884 62.100 -0.036 0.000 1.139 23 T CB -0.507 68.337 68.868 -0.039 0.000 0.874 23 T HN 0.555 nan 8.240 nan 0.000 0.455 24 A N 1.283 124.091 122.820 -0.020 0.000 1.908 24 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 24 A C 2.430 180.002 177.584 -0.020 0.000 1.181 24 A CA 1.996 54.025 52.037 -0.013 0.000 0.627 24 A CB -0.930 18.070 19.000 -0.000 0.000 0.818 24 A HN 0.719 nan 8.150 nan 0.000 0.445 25 Q N -1.227 118.560 119.800 -0.020 0.000 2.119 25 Q HA -0.185 4.155 4.340 -0.000 0.000 0.201 25 Q C 1.850 177.832 176.000 -0.031 0.000 0.972 25 Q CA 1.517 57.309 55.803 -0.019 0.000 0.847 25 Q CB -0.184 28.545 28.738 -0.016 0.000 0.903 25 Q HN 0.824 nan 8.270 nan 0.000 0.433 26 D N 0.176 120.549 120.400 -0.045 0.000 2.117 26 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 26 D C 1.749 177.991 176.300 -0.097 0.000 0.982 26 D CA 0.566 54.528 54.000 -0.063 0.000 0.828 26 D CB 0.037 40.796 40.800 -0.067 0.000 0.967 26 D HN 0.092 nan 8.370 nan 0.000 0.464 27 L N 0.563 121.721 121.223 -0.109 0.000 2.046 27 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 27 L C 2.164 178.986 176.870 -0.080 0.000 1.077 27 L CA 2.101 56.856 54.840 -0.143 0.000 0.747 27 L CB -1.149 40.846 42.059 -0.107 0.000 0.896 27 L HN 0.114 nan 8.230 nan 0.000 0.432 28 A N -0.418 122.378 122.820 -0.041 0.000 1.883 28 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 28 A C 2.461 180.034 177.584 -0.018 0.000 1.186 28 A CA 2.021 54.049 52.037 -0.016 0.000 0.624 28 A CB -1.228 17.772 19.000 -0.000 0.000 0.822 28 A HN 0.583 nan 8.150 nan 0.000 0.444 29 A N -0.351 122.454 122.820 -0.026 0.000 1.933 29 A HA -0.152 4.167 4.320 -0.000 0.000 0.218 29 A C 2.119 179.688 177.584 -0.024 0.000 1.175 29 A CA 1.760 53.785 52.037 -0.020 0.000 0.628 29 A CB -0.411 18.576 19.000 -0.021 0.000 0.814 29 A HN 0.549 nan 8.150 nan 0.000 0.444 30 K N -0.228 120.146 120.400 -0.042 0.000 1.991 30 K HA -0.142 4.177 4.320 -0.000 0.000 0.212 30 K C 2.030 178.629 176.600 -0.002 0.000 1.049 30 K CA 1.871 58.141 56.287 -0.028 0.000 0.932 30 K CB -0.683 31.768 32.500 -0.083 0.000 0.717 30 K HN 0.540 nan 8.250 nan 0.000 0.441 31 V N -0.374 119.537 119.914 -0.005 0.000 2.515 31 V HA -0.165 3.955 4.120 -0.000 0.000 0.250 31 V C 2.002 178.085 176.094 -0.019 0.000 1.058 31 V CA 1.387 63.691 62.300 0.006 0.000 1.064 31 V CB -0.706 31.128 31.823 0.018 0.000 0.675 31 V HN 0.186 nan 8.190 nan 0.000 0.461 32 L N 0.600 121.809 121.223 -0.022 0.000 2.072 32 L HA 0.047 4.387 4.340 -0.000 0.000 0.205 32 L C 3.066 179.910 176.870 -0.044 0.000 1.079 32 L CA 1.478 56.297 54.840 -0.036 0.000 0.752 32 L CB -0.889 41.160 42.059 -0.016 0.000 0.906 32 L HN 0.404 nan 8.230 nan 0.000 0.436 33 A N 0.244 123.047 122.820 -0.027 0.000 1.908 33 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 33 A C 2.038 179.602 177.584 -0.033 0.000 1.181 33 A CA 1.616 53.637 52.037 -0.026 0.000 0.627 33 A CB -0.493 18.499 19.000 -0.013 0.000 0.818 33 A HN 0.496 nan 8.150 nan 0.000 0.445 34 E N -0.125 120.059 120.200 -0.025 0.000 2.472 34 E HA -0.096 4.254 4.350 -0.000 0.000 0.200 34 E C -0.335 176.223 176.600 -0.069 0.000 1.046 34 E CA 0.673 57.057 56.400 -0.027 0.000 0.871 34 E CB -0.276 29.424 29.700 0.000 0.000 0.806 34 E HN 0.621 nan 8.360 nan 0.000 0.533 35 K N -0.121 120.218 120.400 -0.101 0.000 3.096 35 K HA -0.194 4.125 4.320 -0.000 0.000 0.266 35 K C 0.580 177.025 176.600 -0.258 0.000 1.043 35 K CA 0.231 56.409 56.287 -0.182 0.000 0.758 35 K CB -1.713 30.670 32.500 -0.195 0.000 1.260 35 K HN 0.225 nan 8.250 nan 0.000 0.481 36 L N -1.064 120.065 121.223 -0.156 0.000 2.554 36 L HA 0.272 4.611 4.340 -0.000 0.000 0.225 36 L C 0.820 177.635 176.870 -0.091 0.000 1.104 36 L CA 0.277 55.048 54.840 -0.115 0.000 0.866 36 L CB 0.441 42.488 42.059 -0.020 0.000 1.047 36 L HN 0.359 nan 8.230 nan 0.000 0.468 37 A N -0.952 121.806 122.820 -0.104 0.000 2.539 37 A HA 0.756 5.075 4.320 -0.000 0.000 0.296 37 A C 0.244 177.753 177.584 -0.125 0.000 1.073 37 A CA 0.115 52.107 52.037 -0.075 0.000 0.700 37 A CB 1.419 20.408 19.000 -0.019 0.000 1.296 37 A HN -0.015 nan 8.150 nan 0.000 0.405 38 A N -0.286 122.452 122.820 -0.136 0.000 1.997 38 A HA 0.442 4.762 4.320 -0.000 0.000 0.212 38 A C 0.901 178.461 177.584 -0.040 0.000 1.178 38 A CA 1.239 53.129 52.037 -0.244 0.000 0.698 38 A CB -0.509 18.204 19.000 -0.478 0.000 0.842 38 A HN 1.868 nan 8.150 nan 0.000 0.458 39 C N -1.287 118.075 119.300 0.103 0.000 2.880 39 C HA 0.751 5.211 4.460 -0.000 0.000 0.320 39 C C -0.793 174.273 174.990 0.126 0.000 1.176 39 C CA -0.088 59.050 59.018 0.201 0.000 1.390 39 C CB 0.923 28.891 27.740 0.381 0.000 1.846 39 C HN 0.861 nan 8.230 nan 0.000 0.478 40 A N 3.708 126.588 122.820 0.100 0.000 2.343 40 A HA 0.815 5.135 4.320 -0.000 0.000 0.308 40 A C -0.354 177.267 177.584 0.062 0.000 1.092 40 A CA -0.191 51.887 52.037 0.067 0.000 0.751 40 A CB 1.336 20.362 19.000 0.043 0.000 1.203 40 A HN 0.889 nan 8.150 nan 0.000 0.452 41 T N 3.185 117.770 114.554 0.053 0.000 2.807 41 T HA 0.598 4.948 4.350 -0.000 0.000 0.279 41 T C -0.514 174.204 174.700 0.030 0.000 0.993 41 T CA -0.162 61.962 62.100 0.040 0.000 0.970 41 T CB 0.549 69.440 68.868 0.038 0.000 0.950 41 T HN 0.475 nan 8.240 nan 0.000 0.441 42 L N 3.997 125.233 121.223 0.022 0.000 2.346 42 L HA 0.641 4.980 4.340 -0.000 0.000 0.276 42 L C -0.489 176.390 176.870 0.014 0.000 1.006 42 L CA -0.933 53.918 54.840 0.018 0.000 0.817 42 L CB 1.820 43.887 42.059 0.012 0.000 1.272 42 L HN 0.551 nan 8.230 nan 0.000 0.421 43 I N 4.456 125.036 120.570 0.016 0.000 2.555 43 I HA 0.280 4.449 4.170 -0.000 0.000 0.275 43 I C -2.187 173.939 176.117 0.015 0.000 1.082 43 I CA -1.614 59.695 61.300 0.014 0.000 1.167 43 I CB 1.371 39.382 38.000 0.018 0.000 1.312 43 I HN 0.336 nan 8.210 nan 0.000 0.493 44 P HA 0.253 nan 4.420 nan 0.000 0.276 44 P C 0.809 178.106 177.300 -0.005 0.000 1.261 44 P CA 0.156 63.255 63.100 -0.002 0.000 0.800 44 P CB 0.957 32.644 31.700 -0.022 0.000 1.066 45 G N -1.414 107.377 108.800 -0.015 0.000 2.148 45 G HA2 -0.124 3.835 3.960 -0.000 0.000 0.254 45 G HA3 -0.124 3.835 3.960 -0.000 0.000 0.254 45 G C 0.449 175.400 174.900 0.084 0.000 0.981 45 G CA 0.164 45.258 45.100 -0.010 0.000 0.670 45 G HN 0.849 nan 8.290 nan 0.000 0.528 46 A N -0.686 122.190 122.820 0.093 0.000 2.346 46 A HA 0.741 5.061 4.320 -0.000 0.000 0.252 46 A C 0.588 178.270 177.584 0.164 0.000 1.089 46 A CA 1.187 53.288 52.037 0.106 0.000 0.797 46 A CB 0.628 19.674 19.000 0.077 0.000 1.047 46 A HN 0.831 nan 8.150 nan 0.000 0.494 47 T N 1.145 115.767 114.554 0.114 0.000 2.881 47 T HA 0.542 4.892 4.350 -0.000 0.000 0.290 47 T C -0.470 174.269 174.700 0.064 0.000 1.000 47 T CA -0.233 61.914 62.100 0.078 0.000 0.978 47 T CB 1.339 70.221 68.868 0.024 0.000 0.997 47 T HN 0.571 nan 8.240 nan 0.000 0.443 48 S N 2.437 118.186 115.700 0.081 0.000 2.501 48 S HA 0.759 5.228 4.470 -0.000 0.000 0.301 48 S C -0.961 173.715 174.600 0.127 0.000 1.096 48 S CA -0.686 57.595 58.200 0.135 0.000 1.063 48 S CB 0.782 64.099 63.200 0.195 0.000 1.042 48 S HN 0.395 nan 8.310 nan 0.000 0.494 49 L N 3.454 124.748 121.223 0.117 0.000 2.362 49 L HA 0.755 5.095 4.340 -0.000 0.000 0.271 49 L C -0.985 175.964 176.870 0.131 0.000 1.002 49 L CA -0.541 54.285 54.840 -0.023 0.000 0.818 49 L CB 1.168 43.189 42.059 -0.062 0.000 1.298 49 L HN 0.802 nan 8.230 nan 0.000 0.420 50 Y N -0.054 120.227 120.300 -0.030 0.000 2.638 50 Y HA 0.541 5.091 4.550 -0.000 0.000 0.334 50 Y C -1.741 174.174 175.900 0.026 0.000 1.182 50 Y CA -1.561 56.571 58.100 0.053 0.000 1.102 50 Y CB 0.366 38.878 38.460 0.085 0.000 1.343 50 Y HN 0.350 nan 8.280 nan 0.000 0.463 51 Y N 1.286 121.723 120.300 0.229 0.000 2.319 51 Y HA 0.383 4.932 4.550 -0.000 0.000 0.328 51 Y C -0.743 175.391 175.900 0.390 0.000 1.133 51 Y CA 0.063 58.272 58.100 0.181 0.000 1.265 51 Y CB 1.017 39.537 38.460 0.100 0.000 1.218 51 Y HN 0.741 nan 8.280 nan 0.000 0.508 52 W N 4.353 125.764 121.300 0.186 0.000 2.830 52 W HA 0.339 4.999 4.660 -0.001 0.000 0.335 52 W C -0.683 175.905 176.519 0.115 0.000 1.043 52 W CA -1.074 56.376 57.345 0.175 0.000 1.239 52 W CB 0.964 30.539 29.460 0.192 0.000 1.378 52 W HN 0.653 nan 8.180 nan 0.000 0.456 53 E N 2.824 122.899 120.200 -0.209 0.000 2.476 53 E HA -0.244 4.106 4.350 -0.000 0.000 0.251 53 E C 1.069 177.673 176.600 0.008 0.000 1.130 53 E CA 1.507 57.810 56.400 -0.162 0.000 0.736 53 E CB -1.566 28.069 29.700 -0.107 0.000 1.298 53 E HN 1.211 nan 8.360 nan 0.000 0.400 54 G N -0.255 108.598 108.800 0.089 0.000 2.179 54 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 54 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 54 G C 0.160 175.259 174.900 0.330 0.000 0.977 54 G CA 0.847 46.043 45.100 0.160 0.000 0.641 54 G HN 0.258 nan 8.290 nan 0.000 0.533 55 K N -0.267 120.298 120.400 0.276 0.000 2.270 55 K HA 0.565 4.885 4.320 -0.000 0.000 0.255 55 K C -0.474 176.010 176.600 -0.194 0.000 0.936 55 K CA -1.115 55.231 56.287 0.099 0.000 0.809 55 K CB 2.188 34.721 32.500 0.055 0.000 1.131 55 K HN 0.097 nan 8.250 nan 0.000 0.427 56 L N 4.043 124.958 121.223 -0.514 0.000 2.433 56 L HA 0.072 4.411 4.340 -0.000 0.000 0.275 56 L C -0.333 176.265 176.870 -0.453 0.000 1.128 56 L CA 0.806 55.194 54.840 -0.754 0.000 0.875 56 L CB 0.096 41.744 42.059 -0.684 0.000 1.171 56 L HN 0.466 nan 8.230 nan 0.000 0.463 57 E N 4.966 124.837 120.200 -0.549 0.000 2.202 57 E HA 0.345 4.695 4.350 -0.000 0.000 0.272 57 E C -1.139 175.101 176.600 -0.600 0.000 0.951 57 E CA -0.576 55.481 56.400 -0.571 0.000 0.813 57 E CB 2.050 31.321 29.700 -0.714 0.000 1.151 57 E HN 0.590 nan 8.360 nan 0.000 0.398 58 Q N 1.847 121.407 119.800 -0.401 0.000 2.274 58 Q HA 0.262 4.602 4.340 -0.000 0.000 0.268 58 Q C -1.260 174.586 176.000 -0.257 0.000 1.015 58 Q CA -0.426 55.201 55.803 -0.293 0.000 0.775 58 Q CB 1.352 29.951 28.738 -0.232 0.000 1.256 58 Q HN 0.335 nan 8.270 nan 0.000 0.442 59 E N 2.352 122.442 120.200 -0.183 0.000 2.383 59 E HA 0.244 4.594 4.350 -0.000 0.000 0.275 59 E C -1.363 175.162 176.600 -0.126 0.000 0.918 59 E CA -0.706 55.597 56.400 -0.162 0.000 0.764 59 E CB 1.158 30.850 29.700 -0.012 0.000 1.252 59 E HN 0.515 nan 8.360 nan 0.000 0.449 60 Y N 1.099 121.408 120.300 0.015 0.000 2.425 60 Y HA 0.169 4.718 4.550 -0.000 0.000 0.331 60 Y C 1.011 176.926 175.900 0.026 0.000 1.157 60 Y CA 0.455 58.566 58.100 0.017 0.000 1.372 60 Y CB 0.578 39.042 38.460 0.007 0.000 1.253 60 Y HN 0.167 nan 8.280 nan 0.000 0.536 61 E N 1.069 121.396 120.200 0.212 0.000 2.416 61 E HA 0.537 4.887 4.350 -0.000 0.000 0.273 61 E C -1.486 175.168 176.600 0.090 0.000 0.935 61 E CA -0.978 55.495 56.400 0.122 0.000 0.784 61 E CB 2.590 32.348 29.700 0.096 0.000 1.301 61 E HN 0.227 nan 8.360 nan 0.000 0.454 62 V N 1.722 121.672 119.914 0.060 0.000 2.384 62 V HA 0.183 4.303 4.120 -0.000 0.000 0.287 62 V C -0.148 175.970 176.094 0.040 0.000 1.020 62 V CA -0.803 61.522 62.300 0.041 0.000 0.850 62 V CB 1.400 33.238 31.823 0.025 0.000 0.987 62 V HN 0.483 nan 8.190 nan 0.000 0.436 63 Q N 5.114 124.937 119.800 0.038 0.000 2.295 63 Q HA 0.478 4.817 4.340 -0.000 0.000 0.259 63 Q C -0.636 175.383 176.000 0.030 0.000 0.976 63 Q CA 0.397 56.221 55.803 0.035 0.000 0.923 63 Q CB 0.974 29.733 28.738 0.034 0.000 1.185 63 Q HN 0.707 nan 8.270 nan 0.000 0.410 64 M N 4.503 124.122 119.600 0.031 0.000 2.318 64 M HA 0.469 4.948 4.480 -0.000 0.000 0.347 64 M C -0.629 175.690 176.300 0.033 0.000 1.175 64 M CA -0.485 54.834 55.300 0.031 0.000 1.075 64 M CB 1.305 33.924 32.600 0.032 0.000 1.614 64 M HN 0.516 nan 8.290 nan 0.000 0.456 65 I N 4.230 124.822 120.570 0.036 0.000 2.448 65 I HA 0.385 4.555 4.170 -0.000 0.000 0.281 65 I C -1.090 175.058 176.117 0.051 0.000 1.027 65 I CA -0.276 61.048 61.300 0.041 0.000 1.111 65 I CB 1.177 39.200 38.000 0.038 0.000 1.236 65 I HN 0.538 nan 8.210 nan 0.000 0.452 66 L N 6.435 127.689 121.223 0.052 0.000 2.307 66 L HA 0.531 4.871 4.340 -0.000 0.000 0.284 66 L C -0.361 176.551 176.870 0.070 0.000 1.023 66 L CA -0.790 54.085 54.840 0.057 0.000 0.810 66 L CB 1.509 43.595 42.059 0.044 0.000 1.231 66 L HN 0.477 nan 8.230 nan 0.000 0.423 67 K N 1.894 122.349 120.400 0.092 0.000 2.235 67 K HA 0.649 4.969 4.320 -0.000 0.000 0.266 67 K C -0.398 176.243 176.600 0.068 0.000 0.980 67 K CA -0.337 56.019 56.287 0.114 0.000 0.849 67 K CB 2.226 34.854 32.500 0.212 0.000 1.098 67 K HN 0.499 nan 8.250 nan 0.000 0.445 68 T N 0.145 114.731 114.554 0.054 0.000 2.647 68 T HA 0.430 4.779 4.350 -0.000 0.000 0.295 68 T C -1.006 173.719 174.700 0.041 0.000 1.126 68 T CA -0.601 61.514 62.100 0.025 0.000 1.040 68 T CB 1.243 70.132 68.868 0.035 0.000 1.472 68 T HN 0.674 nan 8.240 nan 0.000 0.500 69 T N -0.498 114.098 114.554 0.070 0.000 2.944 69 T HA 0.476 4.826 4.350 -0.000 0.000 0.284 69 T C 1.800 176.525 174.700 0.041 0.000 1.010 69 T CA -0.005 62.129 62.100 0.058 0.000 1.025 69 T CB 0.904 69.812 68.868 0.068 0.000 1.079 69 T HN 0.869 nan 8.240 nan 0.000 0.516 70 V N -0.527 119.391 119.914 0.006 0.000 2.594 70 V HA -0.091 4.029 4.120 -0.000 0.000 0.253 70 V C 2.283 178.344 176.094 -0.055 0.000 1.069 70 V CA 1.866 64.159 62.300 -0.012 0.000 1.082 70 V CB -1.618 30.196 31.823 -0.015 0.000 0.680 70 V HN 0.860 nan 8.190 nan 0.000 0.469 71 S N -0.240 115.391 115.700 -0.116 0.000 2.447 71 S HA -0.081 4.389 4.470 -0.000 0.000 0.233 71 S C 1.636 176.001 174.600 -0.391 0.000 1.006 71 S CA 1.411 59.452 58.200 -0.265 0.000 0.957 71 S CB -0.512 62.471 63.200 -0.362 0.000 0.773 71 S HN 0.843 nan 8.310 nan 0.000 0.507 72 H N -0.007 119.048 119.070 -0.024 0.000 2.755 72 H HA 0.246 4.802 4.556 -0.000 0.000 0.273 72 H C 1.902 177.222 175.328 -0.013 0.000 1.055 72 H CA 0.015 56.049 56.048 -0.022 0.000 1.191 72 H CB 0.053 29.795 29.762 -0.033 0.000 1.536 72 H HN 0.466 nan 8.280 nan 0.000 0.529 73 Q N 1.678 121.514 119.800 0.060 0.000 2.077 73 Q HA -0.239 4.101 4.340 -0.000 0.000 0.206 73 Q C 2.288 178.309 176.000 0.035 0.000 0.989 73 Q CA 2.066 57.895 55.803 0.044 0.000 0.853 73 Q CB 0.205 28.956 28.738 0.020 0.000 0.907 73 Q HN 0.473 nan 8.270 nan 0.000 0.418 74 Q N -0.609 119.203 119.800 0.020 0.000 2.079 74 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 74 Q C 1.973 177.988 176.000 0.025 0.000 0.974 74 Q CA 1.355 57.168 55.803 0.016 0.000 0.840 74 Q CB -0.287 28.452 28.738 0.002 0.000 0.898 74 Q HN 0.470 nan 8.270 nan 0.000 0.430 75 A N 0.988 123.831 122.820 0.038 0.000 1.908 75 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 75 A C 2.022 179.635 177.584 0.048 0.000 1.181 75 A CA 1.441 53.506 52.037 0.046 0.000 0.627 75 A CB -0.863 18.182 19.000 0.075 0.000 0.818 75 A HN 0.514 nan 8.150 nan 0.000 0.445 76 L N -0.664 120.594 121.223 0.057 0.000 1.989 76 L HA -0.159 4.180 4.340 -0.000 0.000 0.211 76 L C 2.177 179.076 176.870 0.047 0.000 1.071 76 L CA 1.835 56.705 54.840 0.051 0.000 0.749 76 L CB -0.690 41.399 42.059 0.050 0.000 0.890 76 L HN 0.269 nan 8.230 nan 0.000 0.431 77 L N -0.215 121.031 121.223 0.038 0.000 2.042 77 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 77 L C 2.560 179.449 176.870 0.031 0.000 1.076 77 L CA 1.744 56.603 54.840 0.032 0.000 0.749 77 L CB -1.251 40.821 42.059 0.022 0.000 0.893 77 L HN 0.402 nan 8.230 nan 0.000 0.432 78 E N -1.810 118.406 120.200 0.026 0.000 2.072 78 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 78 E C 2.385 178.994 176.600 0.016 0.000 0.985 78 E CA 1.401 57.811 56.400 0.016 0.000 0.801 78 E CB -0.358 29.347 29.700 0.009 0.000 0.750 78 E HN 0.553 nan 8.360 nan 0.000 0.452 79 C N 0.685 120.004 119.300 0.031 0.000 2.429 79 C HA -0.083 4.377 4.460 -0.000 0.000 0.277 79 C C 2.486 177.551 174.990 0.125 0.000 1.262 79 C CA 0.572 59.618 59.018 0.047 0.000 1.733 79 C CB -0.944 26.843 27.740 0.079 0.000 2.010 79 C HN 0.369 nan 8.230 nan 0.000 0.483 80 L N 0.749 122.047 121.223 0.125 0.000 2.083 80 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 80 L C 2.739 179.698 176.870 0.147 0.000 1.083 80 L CA 1.943 56.873 54.840 0.150 0.000 0.752 80 L CB -0.731 41.386 42.059 0.096 0.000 0.899 80 L HN 0.425 nan 8.230 nan 0.000 0.433 81 K N -0.049 120.403 120.400 0.087 0.000 2.001 81 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 81 K C 2.292 178.942 176.600 0.083 0.000 1.048 81 K CA 1.608 57.937 56.287 0.071 0.000 0.932 81 K CB -0.008 32.510 32.500 0.029 0.000 0.715 81 K HN 0.076 nan 8.250 nan 0.000 0.437 82 S N 0.095 115.809 115.700 0.022 0.000 2.380 82 S HA -0.200 4.269 4.470 -0.000 0.000 0.229 82 S C 1.686 176.252 174.600 -0.057 0.000 1.043 82 S CA 1.706 59.878 58.200 -0.048 0.000 1.038 82 S CB -0.461 62.655 63.200 -0.140 0.000 0.872 82 S HN 0.470 nan 8.310 nan 0.000 0.456 83 H N -0.648 118.449 119.070 0.044 0.000 2.428 83 H HA 0.070 4.626 4.556 -0.000 0.000 0.296 83 H C 1.117 176.461 175.328 0.026 0.000 1.062 83 H CA 0.792 56.856 56.048 0.026 0.000 1.350 83 H CB 0.014 29.791 29.762 0.024 0.000 1.403 83 H HN 0.342 nan 8.280 nan 0.000 0.533 84 H N 1.329 120.466 119.070 0.111 0.000 3.001 84 H HA -0.060 4.495 4.556 -0.000 0.000 0.334 84 H C -1.698 173.635 175.328 0.008 0.000 1.034 84 H CA -1.150 54.940 56.048 0.069 0.000 1.420 84 H CB 1.128 30.937 29.762 0.078 0.000 1.405 84 H HN 0.176 nan 8.280 nan 0.000 0.593 85 P HA -0.111 nan 4.420 nan 0.000 0.221 85 P C -0.262 176.684 177.300 -0.589 0.000 1.145 85 P CA 1.479 64.304 63.100 -0.458 0.000 0.795 85 P CB 0.052 31.432 31.700 -0.534 0.000 0.775 86 Y N -2.384 118.005 120.300 0.148 0.000 2.738 86 Y HA 0.241 4.790 4.550 -0.000 0.000 0.249 86 Y C 0.558 176.595 175.900 0.230 0.000 1.157 86 Y CA -0.457 57.762 58.100 0.197 0.000 1.189 86 Y CB -0.508 38.072 38.460 0.200 0.000 1.262 86 Y HN -0.204 nan 8.280 nan 0.000 0.554 87 Q N 0.925 120.935 119.800 0.350 0.000 2.437 87 Q HA -0.242 4.097 4.340 -0.000 0.000 0.274 87 Q C 0.238 176.295 176.000 0.094 0.000 1.165 87 Q CA 1.350 57.273 55.803 0.199 0.000 0.925 87 Q CB -1.558 27.243 28.738 0.105 0.000 1.327 87 Q HN 0.428 nan 8.270 nan 0.000 0.505 88 T N -1.055 113.494 114.554 -0.008 0.000 3.305 88 T HA 0.408 4.758 4.350 -0.000 0.000 0.348 88 T C -2.554 171.744 174.700 -0.671 0.000 1.394 88 T CA -1.603 60.373 62.100 -0.207 0.000 1.549 88 T CB 1.102 69.952 68.868 -0.029 0.000 0.962 88 T HN 0.004 nan 8.240 nan 0.000 0.609 89 P HA 0.238 nan 4.420 nan 0.000 0.275 89 P C -0.288 176.872 177.300 -0.234 0.000 1.228 89 P CA -0.208 62.583 63.100 -0.515 0.000 0.786 89 P CB 0.957 32.550 31.700 -0.179 0.000 0.927 90 E N 2.516 122.633 120.200 -0.139 0.000 1.852 90 E HA 0.206 4.556 4.350 -0.000 0.000 0.276 90 E C -0.830 175.747 176.600 -0.038 0.000 1.163 90 E CA -0.329 56.025 56.400 -0.075 0.000 1.117 90 E CB -0.586 29.082 29.700 -0.054 0.000 1.124 90 E HN 0.357 nan 8.360 nan 0.000 0.458 91 L N 5.588 126.788 121.223 -0.037 0.000 2.319 91 L HA 0.488 4.828 4.340 -0.000 0.000 0.281 91 L C -1.582 175.285 176.870 -0.006 0.000 1.005 91 L CA -0.643 54.189 54.840 -0.014 0.000 0.828 91 L CB 0.708 42.758 42.059 -0.014 0.000 1.227 91 L HN 0.404 nan 8.230 nan 0.000 0.415 92 L N 5.665 126.891 121.223 0.005 0.000 2.410 92 L HA 0.583 4.923 4.340 -0.000 0.000 0.270 92 L C -0.843 176.036 176.870 0.015 0.000 0.983 92 L CA -0.922 53.923 54.840 0.008 0.000 0.822 92 L CB 2.248 44.313 42.059 0.009 0.000 1.285 92 L HN 0.245 nan 8.230 nan 0.000 0.409 93 V N 4.204 124.127 119.914 0.016 0.000 2.427 93 V HA 0.438 4.558 4.120 -0.000 0.000 0.286 93 V C 0.018 176.125 176.094 0.021 0.000 1.034 93 V CA -0.415 61.897 62.300 0.020 0.000 0.893 93 V CB 1.689 33.523 31.823 0.019 0.000 0.982 93 V HN 0.482 nan 8.190 nan 0.000 0.452 94 L N 7.423 128.662 121.223 0.026 0.000 2.296 94 L HA 0.538 4.878 4.340 -0.000 0.000 0.286 94 L C -2.240 174.648 176.870 0.030 0.000 1.023 94 L CA -1.764 53.092 54.840 0.027 0.000 0.812 94 L CB 2.078 44.154 42.059 0.028 0.000 1.223 94 L HN 0.430 nan 8.230 nan 0.000 0.421 95 P HA 0.162 nan 4.420 nan 0.000 0.275 95 P C -0.810 176.512 177.300 0.037 0.000 1.228 95 P CA -0.298 62.820 63.100 0.030 0.000 0.786 95 P CB 1.753 33.468 31.700 0.026 0.000 0.927 96 V N 2.771 122.710 119.914 0.041 0.000 2.417 96 V HA 0.201 4.320 4.120 -0.000 0.000 0.291 96 V C 1.535 177.662 176.094 0.055 0.000 1.024 96 V CA -0.067 62.263 62.300 0.051 0.000 0.861 96 V CB 1.125 32.980 31.823 0.053 0.000 0.985 96 V HN 0.739 nan 8.190 nan 0.000 0.436 97 T N 0.198 114.797 114.554 0.074 0.000 3.086 97 T HA 0.190 4.540 4.350 -0.000 0.000 0.250 97 T C 0.249 175.040 174.700 0.152 0.000 1.074 97 T CA 0.327 62.479 62.100 0.088 0.000 0.988 97 T CB -0.279 68.635 68.868 0.077 0.000 0.988 97 T HN 0.756 nan 8.240 nan 0.000 0.530 98 H N -0.876 118.217 119.070 0.038 0.000 3.155 98 H HA 0.515 5.071 4.556 -0.000 0.000 0.328 98 H C -0.736 174.628 175.328 0.060 0.000 1.059 98 H CA -0.407 55.668 56.048 0.044 0.000 1.378 98 H CB 1.070 30.853 29.762 0.034 0.000 1.998 98 H HN 0.270 nan 8.280 nan 0.000 0.480 99 G N 3.214 111.720 108.800 -0.490 0.000 2.452 99 G HA2 0.262 4.222 3.960 -0.000 0.000 0.324 99 G HA3 0.262 4.222 3.960 -0.000 0.000 0.324 99 G C -0.909 173.784 174.900 -0.345 0.000 1.214 99 G CA -0.744 44.232 45.100 -0.207 0.000 0.947 99 G HN 0.760 nan 8.290 nan 0.000 0.478 100 D N 1.258 121.663 120.400 0.009 0.000 2.488 100 D HA -0.028 4.611 4.640 -0.000 0.000 0.238 100 D C 1.223 177.576 176.300 0.087 0.000 1.138 100 D CA 0.242 54.308 54.000 0.111 0.000 0.873 100 D CB 1.041 41.929 40.800 0.147 0.000 1.183 100 D HN 0.200 nan 8.370 nan 0.000 0.458 101 T N 3.219 117.818 114.554 0.075 0.000 2.821 101 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 101 T C 1.200 175.942 174.700 0.069 0.000 1.046 101 T CA 0.933 63.062 62.100 0.048 0.000 1.139 101 T CB 0.026 68.928 68.868 0.057 0.000 0.871 101 T HN 0.507 nan 8.240 nan 0.000 0.454 102 D N 0.106 120.562 120.400 0.094 0.000 2.144 102 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 102 D C 1.802 178.186 176.300 0.140 0.000 0.978 102 D CA 0.940 55.000 54.000 0.100 0.000 0.833 102 D CB -0.243 40.608 40.800 0.085 0.000 0.961 102 D HN 0.404 nan 8.370 nan 0.000 0.470 103 Y N 1.690 122.033 120.300 0.071 0.000 2.181 103 Y HA -0.203 4.347 4.550 -0.000 0.000 0.288 103 Y C 2.200 178.216 175.900 0.193 0.000 1.146 103 Y CA 0.932 59.104 58.100 0.121 0.000 1.164 103 Y CB -0.442 38.059 38.460 0.069 0.000 0.982 103 Y HN -0.122 nan 8.280 nan 0.000 0.515 104 L N -0.344 120.885 121.223 0.010 0.000 2.083 104 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 104 L C 2.432 179.261 176.870 -0.069 0.000 1.083 104 L CA 2.138 56.938 54.840 -0.066 0.000 0.752 104 L CB -1.082 40.971 42.059 -0.009 0.000 0.899 104 L HN 0.206 nan 8.230 nan 0.000 0.433 105 S N -1.507 114.191 115.700 -0.004 0.000 2.368 105 S HA -0.251 4.219 4.470 -0.000 0.000 0.225 105 S C 1.538 176.151 174.600 0.021 0.000 1.030 105 S CA 1.474 59.680 58.200 0.010 0.000 0.999 105 S CB -0.699 62.526 63.200 0.041 0.000 0.844 105 S HN 0.720 nan 8.310 nan 0.000 0.459 106 W N 1.949 123.157 121.300 -0.153 0.000 2.358 106 W HA -0.093 4.567 4.660 -0.000 0.000 0.303 106 W C 1.792 178.178 176.519 -0.221 0.000 1.208 106 W CA 0.824 58.068 57.345 -0.167 0.000 1.274 106 W CB -0.561 28.801 29.460 -0.162 0.000 1.138 106 W HN 0.214 nan 8.180 nan 0.000 0.515 107 L N 1.548 122.595 121.223 -0.293 0.000 2.012 107 L HA -0.281 4.059 4.340 -0.000 0.000 0.210 107 L C 2.316 178.952 176.870 -0.390 0.000 1.073 107 L CA 2.290 56.835 54.840 -0.491 0.000 0.748 107 L CB -1.187 40.654 42.059 -0.364 0.000 0.891 107 L HN 0.065 nan 8.230 nan 0.000 0.431 108 N N -0.727 117.837 118.700 -0.227 0.000 2.120 108 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 108 N C 1.731 177.138 175.510 -0.172 0.000 1.024 108 N CA 1.400 54.361 53.050 -0.149 0.000 0.852 108 N CB -0.145 38.295 38.487 -0.079 0.000 1.003 108 N HN 0.464 nan 8.380 nan 0.000 0.424 109 A N 1.072 123.775 122.820 -0.195 0.000 2.019 109 A HA -0.016 4.303 4.320 -0.000 0.000 0.219 109 A C 1.494 178.919 177.584 -0.264 0.000 1.164 109 A CA 0.710 52.641 52.037 -0.176 0.000 0.644 109 A CB -0.221 18.714 19.000 -0.109 0.000 0.805 109 A HN 0.208 nan 8.150 nan 0.000 0.449 110 S N -1.250 114.174 115.700 -0.459 0.000 2.617 110 S HA 0.490 4.960 4.470 -0.000 0.000 0.259 110 S C -0.079 174.324 174.600 -0.327 0.000 1.301 110 S CA -0.282 57.646 58.200 -0.453 0.000 0.984 110 S CB 0.531 63.299 63.200 -0.720 0.000 0.954 110 S HN 0.692 nan 8.310 nan 0.000 0.572 111 L N 0.000 121.041 121.223 -0.303 0.000 2.949 111 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 111 L CA 0.000 54.628 54.840 -0.353 0.000 0.813 111 L CB 0.000 41.831 42.059 -0.380 0.000 0.961 111 L HN 0.000 nan 8.230 nan 0.000 0.502