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_A DATA FIRST_RESID 7 DATA SEQUENCE SNTASVVVLC TAPDEATAQD LAAKVLAEKL AACATLIPGA TSLYYWEGKL DATA SEQUENCE EQEYEVQMIL KTTVSHQQAL LECLKSHHPY QTPELLVLPV THGDTDYLSW DATA SEQUENCE LNASLR 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 0.000 174.601 174.600 0.002 0.000 1.055 7 S CA 0.000 58.202 58.200 0.004 0.000 1.107 7 S CB 0.000 63.202 63.200 0.003 0.000 0.593 8 N N 2.151 120.854 118.700 0.005 0.000 2.514 8 N HA 0.483 5.223 4.740 -0.000 0.000 0.277 8 N C -0.022 175.492 175.510 0.006 0.000 1.126 8 N CA 0.042 53.093 53.050 0.002 0.000 0.978 8 N CB 1.019 39.511 38.487 0.007 0.000 1.106 8 N HN 0.625 nan 8.380 nan 0.000 0.461 9 T N 0.524 115.079 114.554 0.002 0.000 2.902 9 T HA 0.502 4.852 4.350 -0.000 0.000 0.280 9 T C 0.476 175.184 174.700 0.015 0.000 0.992 9 T CA -0.618 61.487 62.100 0.008 0.000 1.015 9 T CB 0.975 69.850 68.868 0.011 0.000 1.044 9 T HN 0.544 nan 8.240 nan 0.000 0.520 10 A N 1.956 124.788 122.820 0.021 0.000 2.445 10 A HA 0.509 4.829 4.320 -0.000 0.000 0.242 10 A C 0.803 178.404 177.584 0.028 0.000 1.075 10 A CA -0.507 51.548 52.037 0.030 0.000 0.777 10 A CB -0.130 18.888 19.000 0.030 0.000 1.013 10 A HN 0.894 nan 8.150 nan 0.000 0.493 11 S N 0.214 115.937 115.700 0.038 0.000 2.687 11 S HA 0.757 5.227 4.470 -0.000 0.000 0.283 11 S C -0.111 174.518 174.600 0.047 0.000 1.170 11 S CA 0.073 58.297 58.200 0.040 0.000 1.008 11 S CB 1.162 64.394 63.200 0.054 0.000 1.026 11 S HN 2.025 nan 8.310 nan 0.000 0.541 12 V N -1.314 118.628 119.914 0.047 0.000 3.114 12 V HA 0.878 4.998 4.120 -0.000 0.000 0.308 12 V C -0.289 175.836 176.094 0.052 0.000 1.168 12 V CA -0.798 61.529 62.300 0.046 0.000 1.015 12 V CB 1.181 33.025 31.823 0.035 0.000 1.050 12 V HN 1.363 nan 8.190 nan 0.000 0.433 13 V N 2.079 122.021 119.914 0.048 0.000 2.370 13 V HA 0.808 4.928 4.120 -0.000 0.000 0.283 13 V C -0.488 175.627 176.094 0.034 0.000 1.023 13 V CA -0.255 62.072 62.300 0.046 0.000 0.857 13 V CB 1.283 33.136 31.823 0.050 0.000 0.985 13 V HN 0.913 nan 8.190 nan 0.000 0.443 14 V N 7.621 127.554 119.914 0.033 0.000 2.350 14 V HA 0.441 4.561 4.120 -0.000 0.000 0.276 14 V C 0.176 176.284 176.094 0.022 0.000 1.028 14 V CA -0.507 61.808 62.300 0.025 0.000 0.860 14 V CB 1.227 33.064 31.823 0.023 0.000 0.990 14 V HN 0.834 nan 8.190 nan 0.000 0.453 15 L N 4.777 126.010 121.223 0.017 0.000 2.265 15 L HA 0.546 4.886 4.340 -0.000 0.000 0.288 15 L C -0.205 176.670 176.870 0.008 0.000 1.058 15 L CA 0.011 54.859 54.840 0.013 0.000 0.809 15 L CB 1.249 43.315 42.059 0.010 0.000 1.179 15 L HN 0.683 nan 8.230 nan 0.000 0.429 16 C N 2.100 121.408 119.300 0.012 0.000 2.797 16 C HA 0.676 5.136 4.460 -0.000 0.000 0.306 16 C C 0.225 175.225 174.990 0.017 0.000 1.207 16 C CA -0.141 58.884 59.018 0.011 0.000 1.507 16 C CB 2.176 29.927 27.740 0.019 0.000 2.028 16 C HN 0.834 nan 8.230 nan 0.000 0.475 17 T N 3.366 117.931 114.554 0.018 0.000 2.859 17 T HA 0.761 5.110 4.350 -0.000 0.000 0.281 17 T C -0.261 174.468 174.700 0.048 0.000 1.005 17 T CA -0.201 61.914 62.100 0.026 0.000 1.025 17 T CB 1.462 70.335 68.868 0.008 0.000 0.977 17 T HN 1.046 nan 8.240 nan 0.000 0.458 18 A N 3.642 126.487 122.820 0.043 0.000 2.454 18 A HA 0.785 5.105 4.320 -0.000 0.000 0.302 18 A C -2.187 175.422 177.584 0.041 0.000 1.079 18 A CA -1.767 50.294 52.037 0.041 0.000 0.731 18 A CB 1.345 20.360 19.000 0.025 0.000 1.299 18 A HN 0.514 nan 8.150 nan 0.000 0.413 19 P HA 0.087 nan 4.420 nan 0.000 0.224 19 P C -0.281 177.047 177.300 0.046 0.000 1.157 19 P CA 1.457 64.586 63.100 0.049 0.000 0.799 19 P CB 0.006 31.729 31.700 0.039 0.000 0.809 20 D N -3.280 117.135 120.400 0.026 0.000 2.665 20 D HA 0.082 4.722 4.640 -0.000 0.000 0.287 20 D C 0.691 176.993 176.300 0.003 0.000 1.266 20 D CA -0.681 53.327 54.000 0.013 0.000 0.830 20 D CB 0.177 40.983 40.800 0.010 0.000 1.356 20 D HN -0.333 nan 8.370 nan 0.000 0.437 21 E N -0.041 120.156 120.200 -0.004 0.000 2.072 21 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 21 E C 1.907 178.503 176.600 -0.008 0.000 0.985 21 E CA 1.430 57.826 56.400 -0.007 0.000 0.801 21 E CB -0.264 29.429 29.700 -0.011 0.000 0.750 21 E HN 0.570 nan 8.360 nan 0.000 0.452 22 A N 1.023 123.838 122.820 -0.009 0.000 1.877 22 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 22 A C 2.473 180.049 177.584 -0.013 0.000 1.186 22 A CA 2.135 54.165 52.037 -0.010 0.000 0.620 22 A CB -0.968 18.026 19.000 -0.009 0.000 0.822 22 A HN 0.207 nan 8.150 nan 0.000 0.443 23 T N 0.318 114.865 114.554 -0.012 0.000 2.652 23 T HA -0.059 4.291 4.350 -0.000 0.000 0.267 23 T C 2.238 176.926 174.700 -0.021 0.000 1.039 23 T CA 1.835 63.925 62.100 -0.017 0.000 1.153 23 T CB -0.522 68.339 68.868 -0.012 0.000 0.863 23 T HN 0.610 nan 8.240 nan 0.000 0.428 24 A N 1.189 124.002 122.820 -0.011 0.000 1.902 24 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 24 A C 2.273 179.846 177.584 -0.018 0.000 1.181 24 A CA 1.568 53.599 52.037 -0.010 0.000 0.623 24 A CB -0.627 18.373 19.000 0.000 0.000 0.818 24 A HN 0.565 nan 8.150 nan 0.000 0.443 25 Q N -1.068 118.722 119.800 -0.016 0.000 2.123 25 Q HA -0.169 4.171 4.340 -0.000 0.000 0.199 25 Q C 1.774 177.757 176.000 -0.027 0.000 0.966 25 Q CA 1.414 57.207 55.803 -0.016 0.000 0.845 25 Q CB -0.181 28.550 28.738 -0.011 0.000 0.907 25 Q HN 0.777 nan 8.270 nan 0.000 0.439 26 D N 0.260 120.640 120.400 -0.034 0.000 2.117 26 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 26 D C 1.699 177.949 176.300 -0.084 0.000 0.982 26 D CA 0.561 54.532 54.000 -0.047 0.000 0.828 26 D CB 0.066 40.842 40.800 -0.039 0.000 0.967 26 D HN 0.085 nan 8.370 nan 0.000 0.464 27 L N 0.594 121.760 121.223 -0.095 0.000 2.005 27 L HA 0.052 4.391 4.340 -0.000 0.000 0.207 27 L C 2.232 179.036 176.870 -0.109 0.000 1.072 27 L CA 2.157 56.910 54.840 -0.145 0.000 0.744 27 L CB -1.249 40.749 42.059 -0.102 0.000 0.895 27 L HN 0.091 nan 8.230 nan 0.000 0.433 28 A N -0.300 122.484 122.820 -0.059 0.000 1.892 28 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 28 A C 2.472 180.035 177.584 -0.035 0.000 1.188 28 A CA 2.406 54.422 52.037 -0.035 0.000 0.631 28 A CB -1.384 17.608 19.000 -0.013 0.000 0.822 28 A HN 0.614 nan 8.150 nan 0.000 0.447 29 A N -0.490 122.309 122.820 -0.035 0.000 1.908 29 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 29 A C 2.136 179.697 177.584 -0.038 0.000 1.181 29 A CA 2.050 54.071 52.037 -0.028 0.000 0.627 29 A CB -0.452 18.534 19.000 -0.023 0.000 0.818 29 A HN 0.591 nan 8.150 nan 0.000 0.445 30 K N -0.430 119.931 120.400 -0.065 0.000 2.025 30 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 30 K C 2.004 178.573 176.600 -0.052 0.000 1.049 30 K CA 1.512 57.759 56.287 -0.067 0.000 0.933 30 K CB -0.486 31.930 32.500 -0.139 0.000 0.714 30 K HN 0.515 nan 8.250 nan 0.000 0.438 31 V N -0.276 119.598 119.914 -0.066 0.000 2.490 31 V HA -0.184 3.936 4.120 -0.000 0.000 0.250 31 V C 1.933 178.003 176.094 -0.040 0.000 1.061 31 V CA 1.428 63.705 62.300 -0.039 0.000 1.064 31 V CB -0.730 31.073 31.823 -0.035 0.000 0.670 31 V HN 0.179 nan 8.190 nan 0.000 0.461 32 L N 0.802 122.001 121.223 -0.039 0.000 2.056 32 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 32 L C 3.032 179.876 176.870 -0.043 0.000 1.078 32 L CA 1.714 56.529 54.840 -0.042 0.000 0.749 32 L CB -0.866 41.181 42.059 -0.018 0.000 0.901 32 L HN 0.419 nan 8.230 nan 0.000 0.433 33 A N -0.395 122.407 122.820 -0.029 0.000 2.015 33 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 33 A C 2.002 179.571 177.584 -0.025 0.000 1.163 33 A CA 1.365 53.388 52.037 -0.023 0.000 0.646 33 A CB -0.315 18.678 19.000 -0.013 0.000 0.806 33 A HN 0.428 nan 8.150 nan 0.000 0.448 34 E N -0.866 119.320 120.200 -0.024 0.000 2.489 34 E HA 0.111 4.461 4.350 -0.000 0.000 0.193 34 E C -0.293 176.284 176.600 -0.039 0.000 1.057 34 E CA -0.141 56.250 56.400 -0.016 0.000 0.866 34 E CB -0.025 29.679 29.700 0.008 0.000 0.916 34 E HN 0.479 nan 8.360 nan 0.000 0.500 35 K N -0.018 120.335 120.400 -0.078 0.000 3.096 35 K HA -0.211 4.109 4.320 -0.000 0.000 0.266 35 K C 0.287 176.770 176.600 -0.196 0.000 1.043 35 K CA 0.078 56.274 56.287 -0.153 0.000 0.758 35 K CB -1.311 31.098 32.500 -0.152 0.000 1.260 35 K HN 0.238 nan 8.250 nan 0.000 0.481 36 L N -1.163 119.991 121.223 -0.115 0.000 2.556 36 L HA 0.273 4.613 4.340 -0.000 0.000 0.226 36 L C 0.798 177.612 176.870 -0.094 0.000 1.089 36 L CA 0.369 55.167 54.840 -0.070 0.000 0.864 36 L CB 0.464 42.527 42.059 0.006 0.000 1.067 36 L HN 0.370 nan 8.230 nan 0.000 0.477 37 A N -1.168 121.580 122.820 -0.120 0.000 2.556 37 A HA 0.749 5.069 4.320 -0.000 0.000 0.294 37 A C 0.148 177.636 177.584 -0.160 0.000 1.091 37 A CA 0.155 52.126 52.037 -0.111 0.000 0.704 37 A CB 1.345 20.318 19.000 -0.045 0.000 1.300 37 A HN -0.026 nan 8.150 nan 0.000 0.406 38 A N -0.603 122.103 122.820 -0.189 0.000 2.014 38 A HA 0.471 4.791 4.320 -0.000 0.000 0.210 38 A C 0.793 178.344 177.584 -0.054 0.000 1.188 38 A CA 1.128 52.985 52.037 -0.301 0.000 0.731 38 A CB -0.466 18.159 19.000 -0.625 0.000 0.858 38 A HN 1.760 nan 8.150 nan 0.000 0.464 39 C N -1.053 118.291 119.300 0.074 0.000 2.880 39 C HA 0.740 5.200 4.460 -0.000 0.000 0.320 39 C C -0.851 174.208 174.990 0.115 0.000 1.176 39 C CA -0.074 59.060 59.018 0.193 0.000 1.390 39 C CB 0.962 28.916 27.740 0.356 0.000 1.846 39 C HN 0.804 nan 8.230 nan 0.000 0.478 40 A N 3.793 126.668 122.820 0.092 0.000 2.319 40 A HA 0.777 5.097 4.320 -0.000 0.000 0.310 40 A C -0.279 177.338 177.584 0.055 0.000 1.152 40 A CA -0.163 51.909 52.037 0.059 0.000 0.783 40 A CB 1.118 20.137 19.000 0.031 0.000 1.184 40 A HN 0.865 nan 8.150 nan 0.000 0.474 41 T N 3.415 117.998 114.554 0.048 0.000 2.794 41 T HA 0.557 4.907 4.350 -0.000 0.000 0.280 41 T C -0.347 174.367 174.700 0.024 0.000 0.987 41 T CA -0.135 61.986 62.100 0.034 0.000 0.993 41 T CB 0.500 69.387 68.868 0.031 0.000 0.939 41 T HN 0.464 nan 8.240 nan 0.000 0.449 42 L N 4.400 125.633 121.223 0.017 0.000 2.296 42 L HA 0.589 4.929 4.340 -0.000 0.000 0.286 42 L C -0.366 176.510 176.870 0.010 0.000 1.023 42 L CA -0.805 54.043 54.840 0.013 0.000 0.812 42 L CB 1.225 43.289 42.059 0.009 0.000 1.223 42 L HN 0.518 nan 8.230 nan 0.000 0.421 43 I N 5.497 126.075 120.570 0.012 0.000 2.359 43 I HA 0.314 4.484 4.170 -0.000 0.000 0.284 43 I C -1.972 174.153 176.117 0.013 0.000 1.018 43 I CA -1.735 59.572 61.300 0.011 0.000 1.173 43 I CB 1.510 39.518 38.000 0.013 0.000 1.326 43 I HN 0.374 nan 8.210 nan 0.000 0.462 44 P HA 0.218 nan 4.420 nan 0.000 0.276 44 P C 0.655 177.959 177.300 0.007 0.000 1.261 44 P CA 0.145 63.246 63.100 0.002 0.000 0.800 44 P CB 1.310 33.002 31.700 -0.013 0.000 1.066 45 G N -1.254 107.549 108.800 0.005 0.000 2.175 45 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.244 45 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.244 45 G C 0.315 175.257 174.900 0.070 0.000 0.982 45 G CA 0.099 45.211 45.100 0.019 0.000 0.641 45 G HN 0.853 nan 8.290 nan 0.000 0.527 46 A N -0.013 122.858 122.820 0.085 0.000 2.354 46 A HA 0.779 5.099 4.320 -0.000 0.000 0.269 46 A C 0.381 178.058 177.584 0.155 0.000 1.109 46 A CA 0.872 52.967 52.037 0.096 0.000 0.800 46 A CB 0.816 19.858 19.000 0.071 0.000 1.045 46 A HN 0.712 nan 8.150 nan 0.000 0.489 47 T N 1.792 116.416 114.554 0.117 0.000 2.824 47 T HA 0.545 4.895 4.350 -0.000 0.000 0.282 47 T C -0.213 174.512 174.700 0.043 0.000 0.993 47 T CA -0.221 61.924 62.100 0.075 0.000 0.967 47 T CB 1.327 70.207 68.868 0.020 0.000 0.960 47 T HN 0.563 nan 8.240 nan 0.000 0.441 48 S N 2.355 118.082 115.700 0.045 0.000 2.537 48 S HA 0.758 5.228 4.470 -0.000 0.000 0.301 48 S C -0.916 173.724 174.600 0.066 0.000 1.092 48 S CA -0.689 57.566 58.200 0.092 0.000 1.048 48 S CB 0.760 64.055 63.200 0.158 0.000 1.053 48 S HN 0.426 nan 8.310 nan 0.000 0.501 49 L N 3.530 124.800 121.223 0.079 0.000 2.386 49 L HA 0.731 5.071 4.340 -0.000 0.000 0.271 49 L C -1.140 175.780 176.870 0.084 0.000 0.993 49 L CA -0.564 54.239 54.840 -0.062 0.000 0.819 49 L CB 1.287 43.290 42.059 -0.093 0.000 1.294 49 L HN 0.814 nan 8.230 nan 0.000 0.414 50 Y N 0.319 120.563 120.300 -0.093 0.000 2.662 50 Y HA 0.555 5.105 4.550 -0.000 0.000 0.334 50 Y C -1.776 174.098 175.900 -0.044 0.000 1.185 50 Y CA -1.598 56.491 58.100 -0.017 0.000 1.074 50 Y CB 0.593 39.072 38.460 0.032 0.000 1.330 50 Y HN 0.300 nan 8.280 nan 0.000 0.458 51 Y N 2.193 122.637 120.300 0.240 0.000 2.313 51 Y HA 0.320 4.870 4.550 0.000 0.000 0.332 51 Y C -0.452 175.685 175.900 0.394 0.000 1.071 51 Y CA -0.413 57.796 58.100 0.182 0.000 1.169 51 Y CB 1.312 39.838 38.460 0.109 0.000 1.192 51 Y HN 0.753 nan 8.280 nan 0.000 0.487 52 W N 5.930 127.361 121.300 0.219 0.000 2.830 52 W HA 0.291 4.951 4.660 0.000 0.000 0.335 52 W C -0.991 175.596 176.519 0.113 0.000 1.043 52 W CA -1.173 56.294 57.345 0.204 0.000 1.239 52 W CB 1.408 31.036 29.460 0.280 0.000 1.378 52 W HN 0.828 nan 8.180 nan 0.000 0.456 53 E N 2.320 122.184 120.200 -0.560 0.000 2.332 53 E HA -0.204 4.146 4.350 -0.000 0.000 0.162 53 E C 0.338 176.845 176.600 -0.154 0.000 1.637 53 E CA 0.630 56.755 56.400 -0.459 0.000 0.654 53 E CB -1.512 27.799 29.700 -0.649 0.000 1.072 53 E HN 0.623 nan 8.360 nan 0.000 0.336 54 G N 2.261 111.026 108.800 -0.058 0.000 2.977 54 G HA2 0.202 4.162 3.960 -0.000 0.000 0.306 54 G HA3 0.202 4.162 3.960 -0.000 0.000 0.306 54 G C -0.229 174.772 174.900 0.169 0.000 0.885 54 G CA -0.481 44.650 45.100 0.052 0.000 1.649 54 G HN 0.159 nan 8.290 nan 0.000 0.514 55 K N 2.588 123.096 120.400 0.179 0.000 2.259 55 K HA 0.360 4.680 4.320 -0.000 0.000 0.252 55 K C -0.669 175.929 176.600 -0.002 0.000 0.936 55 K CA -1.055 55.318 56.287 0.144 0.000 0.810 55 K CB 1.967 34.495 32.500 0.046 0.000 1.143 55 K HN 0.247 nan 8.250 nan 0.000 0.427 56 L N 4.840 125.901 121.223 -0.271 0.000 2.565 56 L HA 0.077 4.417 4.340 -0.000 0.000 0.275 56 L C -0.319 176.292 176.870 -0.432 0.000 1.137 56 L CA 0.811 55.229 54.840 -0.703 0.000 0.915 56 L CB 0.037 41.644 42.059 -0.754 0.000 1.232 56 L HN 0.493 nan 8.230 nan 0.000 0.473 57 E N 4.725 124.607 120.200 -0.530 0.000 2.248 57 E HA 0.330 4.679 4.350 -0.000 0.000 0.272 57 E C -0.965 175.297 176.600 -0.562 0.000 1.008 57 E CA -0.514 55.563 56.400 -0.538 0.000 0.856 57 E CB 1.702 31.003 29.700 -0.665 0.000 1.120 57 E HN 0.580 nan 8.360 nan 0.000 0.397 58 Q N 1.325 120.893 119.800 -0.387 0.000 2.285 58 Q HA 0.260 4.600 4.340 -0.000 0.000 0.269 58 Q C -1.316 174.513 176.000 -0.286 0.000 1.030 58 Q CA -0.404 55.213 55.803 -0.311 0.000 0.788 58 Q CB 1.451 30.029 28.738 -0.266 0.000 1.266 58 Q HN 0.355 nan 8.270 nan 0.000 0.438 59 E N 2.746 122.816 120.200 -0.216 0.000 2.331 59 E HA 0.218 4.568 4.350 -0.000 0.000 0.275 59 E C -1.372 175.154 176.600 -0.122 0.000 0.895 59 E CA -0.611 55.691 56.400 -0.164 0.000 0.753 59 E CB 1.663 31.367 29.700 0.006 0.000 1.216 59 E HN 0.562 nan 8.360 nan 0.000 0.434 60 Y N 1.198 121.511 120.300 0.022 0.000 2.359 60 Y HA 0.157 4.707 4.550 -0.000 0.000 0.330 60 Y C 1.038 176.954 175.900 0.027 0.000 1.143 60 Y CA 0.130 58.242 58.100 0.020 0.000 1.318 60 Y CB 0.896 39.363 38.460 0.011 0.000 1.234 60 Y HN 0.235 nan 8.280 nan 0.000 0.522 61 E N 1.559 121.882 120.200 0.205 0.000 2.429 61 E HA 0.479 4.829 4.350 -0.000 0.000 0.276 61 E C -1.563 175.087 176.600 0.082 0.000 0.953 61 E CA -0.986 55.483 56.400 0.115 0.000 0.787 61 E CB 2.677 32.429 29.700 0.087 0.000 1.307 61 E HN 0.248 nan 8.360 nan 0.000 0.458 62 V N 1.680 121.627 119.914 0.055 0.000 2.409 62 V HA 0.164 4.284 4.120 -0.000 0.000 0.291 62 V C -0.261 175.853 176.094 0.033 0.000 1.020 62 V CA -0.740 61.582 62.300 0.036 0.000 0.848 62 V CB 1.552 33.389 31.823 0.023 0.000 0.990 62 V HN 0.526 nan 8.190 nan 0.000 0.430 63 Q N 5.256 125.073 119.800 0.030 0.000 2.307 63 Q HA 0.469 4.809 4.340 -0.000 0.000 0.259 63 Q C -0.621 175.391 176.000 0.021 0.000 0.998 63 Q CA 0.372 56.190 55.803 0.025 0.000 0.923 63 Q CB 0.944 29.697 28.738 0.025 0.000 1.196 63 Q HN 0.695 nan 8.270 nan 0.000 0.416 64 M N 4.683 124.295 119.600 0.020 0.000 2.264 64 M HA 0.425 4.905 4.480 -0.000 0.000 0.352 64 M C -0.582 175.732 176.300 0.022 0.000 1.173 64 M CA -0.420 54.892 55.300 0.020 0.000 1.075 64 M CB 1.240 33.851 32.600 0.018 0.000 1.621 64 M HN 0.532 nan 8.290 nan 0.000 0.457 65 I N 4.862 125.448 120.570 0.026 0.000 2.390 65 I HA 0.357 4.527 4.170 -0.000 0.000 0.283 65 I C -1.016 175.126 176.117 0.041 0.000 1.016 65 I CA -0.405 60.914 61.300 0.032 0.000 1.151 65 I CB 0.905 38.924 38.000 0.031 0.000 1.293 65 I HN 0.548 nan 8.210 nan 0.000 0.458 66 L N 6.735 127.981 121.223 0.039 0.000 2.295 66 L HA 0.487 4.827 4.340 -0.000 0.000 0.285 66 L C -0.257 176.645 176.870 0.053 0.000 1.035 66 L CA -0.673 54.191 54.840 0.041 0.000 0.806 66 L CB 1.127 43.201 42.059 0.025 0.000 1.214 66 L HN 0.450 nan 8.230 nan 0.000 0.426 67 K N 1.887 122.328 120.400 0.069 0.000 2.235 67 K HA 0.664 4.984 4.320 -0.000 0.000 0.266 67 K C -0.399 176.211 176.600 0.016 0.000 0.980 67 K CA -0.371 55.964 56.287 0.080 0.000 0.849 67 K CB 2.171 34.777 32.500 0.175 0.000 1.098 67 K HN 0.519 nan 8.250 nan 0.000 0.445 68 T N 0.162 114.720 114.554 0.006 0.000 2.681 68 T HA 0.420 4.770 4.350 -0.000 0.000 0.296 68 T C -0.996 173.699 174.700 -0.009 0.000 1.157 68 T CA -0.627 61.453 62.100 -0.033 0.000 1.025 68 T CB 1.237 70.096 68.868 -0.015 0.000 1.441 68 T HN 0.670 nan 8.240 nan 0.000 0.504 69 T N -0.594 113.967 114.554 0.013 0.000 2.927 69 T HA 0.476 4.826 4.350 -0.000 0.000 0.281 69 T C 1.443 176.181 174.700 0.063 0.000 0.998 69 T CA -0.150 61.978 62.100 0.047 0.000 1.019 69 T CB 1.105 70.017 68.868 0.074 0.000 1.061 69 T HN 0.395 nan 8.240 nan 0.000 0.518 70 V N 1.634 121.570 119.914 0.036 0.000 2.392 70 V HA -0.170 3.950 4.120 -0.000 0.000 0.249 70 V C 2.562 178.652 176.094 -0.006 0.000 1.059 70 V CA 2.661 64.971 62.300 0.017 0.000 1.051 70 V CB -1.075 30.753 31.823 0.009 0.000 0.658 70 V HN 1.050 nan 8.190 nan 0.000 0.455 71 S N -1.025 114.662 115.700 -0.022 0.000 2.419 71 S HA -0.163 4.307 4.470 -0.000 0.000 0.235 71 S C 1.572 175.998 174.600 -0.291 0.000 1.019 71 S CA 1.389 59.505 58.200 -0.141 0.000 0.982 71 S CB -0.382 62.711 63.200 -0.178 0.000 0.789 71 S HN 0.810 nan 8.310 nan 0.000 0.490 72 H N -0.032 119.021 119.070 -0.029 0.000 2.705 72 H HA 0.202 4.758 4.556 -0.000 0.000 0.269 72 H C 2.079 177.396 175.328 -0.018 0.000 0.998 72 H CA 0.241 56.273 56.048 -0.028 0.000 1.193 72 H CB 0.045 29.782 29.762 -0.041 0.000 1.485 72 H HN 0.495 nan 8.280 nan 0.000 0.521 73 Q N 1.548 121.387 119.800 0.065 0.000 2.029 73 Q HA -0.295 4.045 4.340 -0.000 0.000 0.209 73 Q C 2.192 178.208 176.000 0.027 0.000 0.999 73 Q CA 2.243 58.070 55.803 0.040 0.000 0.857 73 Q CB 0.191 28.942 28.738 0.022 0.000 0.926 73 Q HN 0.180 nan 8.270 nan 0.000 0.415 74 Q N -0.014 119.792 119.800 0.009 0.000 2.050 74 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 74 Q C 1.918 177.927 176.000 0.015 0.000 0.980 74 Q CA 2.171 57.977 55.803 0.005 0.000 0.840 74 Q CB -0.680 28.052 28.738 -0.010 0.000 0.898 74 Q HN 0.524 nan 8.270 nan 0.000 0.424 75 A N 0.413 123.244 122.820 0.019 0.000 1.933 75 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 75 A C 2.135 179.748 177.584 0.049 0.000 1.175 75 A CA 1.378 53.436 52.037 0.035 0.000 0.628 75 A CB -0.872 18.157 19.000 0.047 0.000 0.814 75 A HN 0.504 nan 8.150 nan 0.000 0.444 76 L N -1.055 120.201 121.223 0.055 0.000 1.994 76 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 76 L C 2.456 179.352 176.870 0.043 0.000 1.071 76 L CA 1.562 56.431 54.840 0.048 0.000 0.745 76 L CB -0.383 41.702 42.059 0.043 0.000 0.892 76 L HN 0.333 nan 8.230 nan 0.000 0.431 77 L N 0.267 121.510 121.223 0.034 0.000 2.012 77 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 77 L C 2.501 179.390 176.870 0.033 0.000 1.073 77 L CA 1.813 56.669 54.840 0.027 0.000 0.748 77 L CB -0.862 41.207 42.059 0.016 0.000 0.891 77 L HN 0.279 nan 8.230 nan 0.000 0.431 78 E N -1.679 118.540 120.200 0.031 0.000 2.038 78 E HA -0.306 4.044 4.350 -0.000 0.000 0.195 78 E C 2.385 179.015 176.600 0.049 0.000 1.000 78 E CA 1.686 58.104 56.400 0.031 0.000 0.803 78 E CB -0.522 29.190 29.700 0.021 0.000 0.750 78 E HN 0.569 nan 8.360 nan 0.000 0.448 79 C N 0.761 120.105 119.300 0.072 0.000 2.398 79 C HA -0.168 4.292 4.460 -0.000 0.000 0.276 79 C C 2.611 177.724 174.990 0.205 0.000 1.222 79 C CA 0.899 59.998 59.018 0.135 0.000 1.746 79 C CB -1.025 26.794 27.740 0.132 0.000 2.039 79 C HN 0.352 nan 8.230 nan 0.000 0.470 80 L N 0.494 121.798 121.223 0.134 0.000 2.056 80 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 80 L C 2.753 179.708 176.870 0.141 0.000 1.078 80 L CA 1.839 56.758 54.840 0.132 0.000 0.749 80 L CB -0.801 41.300 42.059 0.071 0.000 0.901 80 L HN 0.371 nan 8.230 nan 0.000 0.433 81 K N -0.030 120.422 120.400 0.088 0.000 2.032 81 K HA -0.178 4.141 4.320 -0.000 0.000 0.209 81 K C 2.260 178.913 176.600 0.089 0.000 1.048 81 K CA 1.809 58.136 56.287 0.067 0.000 0.927 81 K CB -0.020 32.497 32.500 0.029 0.000 0.712 81 K HN 0.157 nan 8.250 nan 0.000 0.441 82 S N -0.328 115.405 115.700 0.055 0.000 2.399 82 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 82 S C 1.467 176.025 174.600 -0.071 0.000 1.022 82 S CA 1.133 59.318 58.200 -0.024 0.000 0.983 82 S CB -0.266 62.882 63.200 -0.088 0.000 0.803 82 S HN 0.443 nan 8.310 nan 0.000 0.480 83 H N -0.863 118.233 119.070 0.042 0.000 2.529 83 H HA 0.137 4.692 4.556 -0.001 0.000 0.277 83 H C 0.803 176.150 175.328 0.032 0.000 0.999 83 H CA 0.519 56.583 56.048 0.027 0.000 1.256 83 H CB 0.046 29.821 29.762 0.021 0.000 1.402 83 H HN 0.395 nan 8.280 nan 0.000 0.566 84 H N 0.839 119.956 119.070 0.078 0.000 2.732 84 H HA 0.036 4.592 4.556 0.000 0.000 0.351 84 H C -1.577 173.744 175.328 -0.013 0.000 1.090 84 H CA -1.937 54.137 56.048 0.044 0.000 1.431 84 H CB 1.213 31.005 29.762 0.050 0.000 1.447 84 H HN -0.004 nan 8.280 nan 0.000 0.582 85 P HA -0.094 nan 4.420 nan 0.000 0.226 85 P C -0.293 176.734 177.300 -0.456 0.000 1.153 85 P CA 1.370 64.223 63.100 -0.411 0.000 0.777 85 P CB 0.204 31.575 31.700 -0.548 0.000 0.794 86 Y N -2.182 118.237 120.300 0.199 0.000 2.612 86 Y HA 0.274 4.824 4.550 0.001 0.000 0.250 86 Y C 0.622 176.646 175.900 0.207 0.000 1.175 86 Y CA -0.454 57.778 58.100 0.220 0.000 1.205 86 Y CB -0.074 38.509 38.460 0.206 0.000 1.201 86 Y HN -0.251 nan 8.280 nan 0.000 0.532 87 Q N 0.903 120.902 119.800 0.331 0.000 2.461 87 Q HA -0.204 4.136 4.340 -0.000 0.000 0.273 87 Q C -0.059 175.967 176.000 0.044 0.000 1.163 87 Q CA 1.439 57.342 55.803 0.166 0.000 0.929 87 Q CB -1.777 27.021 28.738 0.100 0.000 1.334 87 Q HN 0.491 nan 8.270 nan 0.000 0.499 88 T N -2.868 111.604 114.554 -0.137 0.000 3.583 88 T HA 0.512 4.862 4.350 -0.000 0.000 0.266 88 T C -2.527 171.733 174.700 -0.734 0.000 1.296 88 T CA -1.303 60.608 62.100 -0.315 0.000 1.668 88 T CB 1.293 70.086 68.868 -0.125 0.000 0.832 88 T HN -0.017 nan 8.240 nan 0.000 0.649 89 P HA 0.248 nan 4.420 nan 0.000 0.275 89 P C -0.267 176.884 177.300 -0.249 0.000 1.228 89 P CA -0.177 62.634 63.100 -0.482 0.000 0.786 89 P CB 0.965 32.572 31.700 -0.155 0.000 0.927 90 E N 2.845 122.944 120.200 -0.168 0.000 1.865 90 E HA 0.260 4.610 4.350 -0.000 0.000 0.269 90 E C -1.053 175.504 176.600 -0.071 0.000 1.177 90 E CA -0.343 55.983 56.400 -0.124 0.000 0.932 90 E CB -0.424 29.206 29.700 -0.116 0.000 1.066 90 E HN 0.375 nan 8.360 nan 0.000 0.405 91 L N 6.400 127.585 121.223 -0.063 0.000 2.406 91 L HA 0.496 4.836 4.340 -0.000 0.000 0.272 91 L C -1.777 175.079 176.870 -0.023 0.000 0.980 91 L CA -0.702 54.118 54.840 -0.033 0.000 0.831 91 L CB 0.886 42.927 42.059 -0.030 0.000 1.253 91 L HN 0.547 nan 8.230 nan 0.000 0.406 92 L N 5.234 126.451 121.223 -0.010 0.000 2.409 92 L HA 0.670 5.010 4.340 -0.000 0.000 0.262 92 L C -0.978 175.895 176.870 0.005 0.000 0.992 92 L CA -0.943 53.895 54.840 -0.004 0.000 0.817 92 L CB 2.410 44.467 42.059 -0.004 0.000 1.350 92 L HN 0.237 nan 8.230 nan 0.000 0.411 93 V N 3.445 123.364 119.914 0.008 0.000 2.495 93 V HA 0.511 4.631 4.120 -0.000 0.000 0.298 93 V C -0.226 175.878 176.094 0.016 0.000 1.031 93 V CA -0.440 61.869 62.300 0.014 0.000 0.871 93 V CB 1.983 33.814 31.823 0.013 0.000 0.988 93 V HN 0.471 nan 8.190 nan 0.000 0.432 94 L N 6.827 128.063 121.223 0.021 0.000 2.346 94 L HA 0.580 4.920 4.340 -0.000 0.000 0.276 94 L C -2.373 174.514 176.870 0.029 0.000 1.006 94 L CA -1.784 53.070 54.840 0.023 0.000 0.817 94 L CB 2.658 44.732 42.059 0.025 0.000 1.272 94 L HN 0.422 nan 8.230 nan 0.000 0.421 95 P HA 0.161 nan 4.420 nan 0.000 0.279 95 P C -0.841 176.484 177.300 0.041 0.000 1.239 95 P CA -0.277 62.843 63.100 0.033 0.000 0.789 95 P CB 1.844 33.561 31.700 0.028 0.000 0.933 96 V N 3.273 123.217 119.914 0.050 0.000 2.398 96 V HA 0.203 4.323 4.120 -0.000 0.000 0.286 96 V C 1.574 177.712 176.094 0.075 0.000 1.026 96 V CA -0.031 62.308 62.300 0.064 0.000 0.868 96 V CB 1.126 32.994 31.823 0.074 0.000 0.982 96 V HN 0.732 nan 8.190 nan 0.000 0.443 97 T N 0.100 114.706 114.554 0.087 0.000 3.060 97 T HA 0.251 4.601 4.350 -0.000 0.000 0.249 97 T C 0.281 175.091 174.700 0.183 0.000 1.079 97 T CA 0.326 62.484 62.100 0.098 0.000 1.013 97 T CB -0.064 68.843 68.868 0.064 0.000 0.975 97 T HN 0.697 nan 8.240 nan 0.000 0.518 98 H N -1.848 117.246 119.070 0.040 0.000 2.969 98 H HA 0.578 5.134 4.556 0.000 0.000 0.304 98 H C 0.064 175.429 175.328 0.062 0.000 1.400 98 H CA -0.052 56.023 56.048 0.045 0.000 1.182 98 H CB 1.223 31.005 29.762 0.034 0.000 1.865 98 H HN 0.129 nan 8.280 nan 0.000 0.512 99 G N 0.377 108.993 108.800 -0.307 0.000 3.432 99 G HA2 0.034 3.994 3.960 -0.000 0.000 0.124 99 G HA3 0.034 3.994 3.960 -0.000 0.000 0.124 99 G C -0.527 174.031 174.900 -0.571 0.000 1.237 99 G CA 0.052 44.453 45.100 -1.166 0.000 1.347 99 G HN 0.656 nan 8.290 nan 0.000 0.654 100 D N 1.719 121.982 120.400 -0.227 0.000 2.502 100 D HA 0.129 4.769 4.640 -0.000 0.000 0.249 100 D C 1.310 177.616 176.300 0.009 0.000 1.188 100 D CA 0.699 54.653 54.000 -0.077 0.000 0.890 100 D CB 1.122 41.917 40.800 -0.008 0.000 1.140 100 D HN 0.159 nan 8.370 nan 0.000 0.505 101 T N 3.204 117.757 114.554 -0.001 0.000 2.904 101 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 101 T C 1.189 175.927 174.700 0.062 0.000 1.059 101 T CA 0.680 62.798 62.100 0.030 0.000 1.137 101 T CB 0.175 69.064 68.868 0.035 0.000 0.879 101 T HN 0.483 nan 8.240 nan 0.000 0.467 102 D N 0.123 120.569 120.400 0.077 0.000 2.149 102 D HA -0.055 4.585 4.640 -0.000 0.000 0.201 102 D C 1.757 178.150 176.300 0.155 0.000 0.972 102 D CA 0.832 54.889 54.000 0.095 0.000 0.835 102 D CB -0.226 40.618 40.800 0.072 0.000 0.966 102 D HN 0.377 nan 8.370 nan 0.000 0.476 103 Y N 1.939 122.276 120.300 0.061 0.000 2.145 103 Y HA -0.155 4.395 4.550 -0.000 0.000 0.286 103 Y C 2.280 178.296 175.900 0.192 0.000 1.145 103 Y CA 1.200 59.376 58.100 0.126 0.000 1.148 103 Y CB -0.462 38.035 38.460 0.062 0.000 0.981 103 Y HN -0.134 nan 8.280 nan 0.000 0.507 104 L N -1.083 120.185 121.223 0.076 0.000 2.083 104 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 104 L C 2.537 179.381 176.870 -0.043 0.000 1.083 104 L CA 1.553 56.380 54.840 -0.022 0.000 0.752 104 L CB -0.748 41.332 42.059 0.034 0.000 0.899 104 L HN 0.104 nan 8.230 nan 0.000 0.433 105 S N -1.103 114.607 115.700 0.016 0.000 2.399 105 S HA -0.239 4.231 4.470 -0.000 0.000 0.231 105 S C 1.511 176.121 174.600 0.016 0.000 1.022 105 S CA 1.453 59.663 58.200 0.017 0.000 0.983 105 S CB -0.365 62.865 63.200 0.050 0.000 0.803 105 S HN 0.604 nan 8.310 nan 0.000 0.480 106 W N 2.983 124.191 121.300 -0.154 0.000 2.453 106 W HA -0.007 4.653 4.660 -0.001 0.000 0.289 106 W C 1.677 178.059 176.519 -0.229 0.000 1.215 106 W CA 0.823 58.066 57.345 -0.170 0.000 1.297 106 W CB -0.391 28.974 29.460 -0.157 0.000 1.113 106 W HN 0.309 nan 8.180 nan 0.000 0.551 107 L N 0.565 121.524 121.223 -0.440 0.000 2.191 107 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 107 L C 1.815 178.379 176.870 -0.510 0.000 1.103 107 L CA 2.077 56.498 54.840 -0.698 0.000 0.769 107 L CB -1.562 40.194 42.059 -0.505 0.000 0.908 107 L HN 0.029 nan 8.230 nan 0.000 0.438 108 N N 0.847 119.360 118.700 -0.312 0.000 2.135 108 N HA -0.073 4.667 4.740 -0.000 0.000 0.186 108 N C 1.878 177.255 175.510 -0.221 0.000 1.027 108 N CA 1.534 54.460 53.050 -0.206 0.000 0.849 108 N CB -0.117 38.305 38.487 -0.107 0.000 1.002 108 N HN 0.556 nan 8.380 nan 0.000 0.425 109 A N 0.923 123.608 122.820 -0.225 0.000 1.940 109 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 109 A C 2.473 179.887 177.584 -0.282 0.000 1.176 109 A CA 1.594 53.517 52.037 -0.190 0.000 0.631 109 A CB -0.644 18.288 19.000 -0.114 0.000 0.814 109 A HN 0.227 nan 8.150 nan 0.000 0.446 110 S N -0.497 114.895 115.700 -0.513 0.000 2.383 110 S HA -0.091 4.379 4.470 -0.000 0.000 0.229 110 S C 1.499 175.882 174.600 -0.361 0.000 1.030 110 S CA 1.573 59.451 58.200 -0.538 0.000 1.002 110 S CB -0.306 62.367 63.200 -0.879 0.000 0.829 110 S HN 0.534 nan 8.310 nan 0.000 0.467 111 L N -0.630 120.380 121.223 -0.356 0.000 2.607 111 L HA 0.403 4.743 4.340 -0.000 0.000 0.228 111 L C 0.584 177.334 176.870 -0.201 0.000 1.123 111 L CA -0.062 54.560 54.840 -0.364 0.000 0.890 111 L CB 0.168 41.873 42.059 -0.589 0.000 1.103 111 L HN 0.052 nan 8.230 nan 0.000 0.468 112 R N 0.000 120.423 120.500 -0.128 0.000 2.786 112 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 112 R CA 0.000 56.068 56.100 -0.053 0.000 0.921 112 R CB 0.000 30.308 30.300 0.013 0.000 0.687 112 R HN 0.000 nan 8.270 nan 0.000 0.535