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 1xb9_1_F DATA FIRST_RESID 15 DATA SEQUENCE SQNFLFGCEL KADKKEYSFK VEXDENEHQL SLRTVSLGAS AKDELHVVEA DATA SEQUENCE EGINYEGKTI KIALASLKPS VQPTVSLGGF EITPPVILRL KSGSGPVYVS DATA SEQUENCE GQHLVA 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.568 174.600 -0.054 0.000 1.055 15 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 15 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 16 Q N 1.346 121.109 119.800 -0.063 0.000 2.266 16 Q HA 0.543 4.883 4.340 -0.000 0.000 0.261 16 Q C -1.056 174.776 176.000 -0.279 0.000 0.985 16 Q CA -0.846 54.843 55.803 -0.190 0.000 0.873 16 Q CB 1.565 30.233 28.738 -0.116 0.000 1.306 16 Q HN 0.487 nan 8.270 nan 0.000 0.447 17 N N 1.674 120.052 118.700 -0.536 0.000 2.461 17 N HA 0.424 5.164 4.740 -0.000 0.000 0.284 17 N C -1.950 173.199 175.510 -0.602 0.000 1.049 17 N CA -0.192 52.631 53.050 -0.379 0.000 0.889 17 N CB 0.694 39.068 38.487 -0.189 0.000 1.365 17 N HN 0.333 nan 8.380 nan 0.000 0.499 18 F N 1.218 121.214 119.950 0.077 0.000 2.618 18 F HA 0.541 5.068 4.527 -0.000 0.000 0.332 18 F C 0.362 176.225 175.800 0.105 0.000 1.061 18 F CA -1.001 57.038 58.000 0.065 0.000 0.974 18 F CB 1.243 40.259 39.000 0.026 0.000 1.310 18 F HN 0.061 nan 8.300 nan 0.000 0.491 19 L N 1.537 122.926 121.223 0.278 0.000 2.371 19 L HA 0.323 4.663 4.340 -0.000 0.000 0.272 19 L C -0.926 176.082 176.870 0.230 0.000 1.124 19 L CA -0.340 54.611 54.840 0.185 0.000 0.816 19 L CB 1.145 43.260 42.059 0.093 0.000 1.129 19 L HN 0.539 nan 8.230 nan 0.000 0.448 20 F N 1.639 121.621 119.950 0.054 0.000 2.563 20 F HA 0.802 5.329 4.527 -0.000 0.000 0.316 20 F C -0.031 175.727 175.800 -0.069 0.000 1.076 20 F CA -0.283 57.717 58.000 -0.000 0.000 0.921 20 F CB 2.102 41.070 39.000 -0.053 0.000 1.209 20 F HN 0.382 nan 8.300 nan 0.000 0.462 21 G N 1.858 109.842 108.800 -1.360 0.000 2.579 21 G HA2 0.539 4.499 3.960 -0.000 0.000 0.292 21 G HA3 0.539 4.499 3.960 -0.000 0.000 0.292 21 G C -2.037 172.188 174.900 -1.124 0.000 1.484 21 G CA -0.355 44.139 45.100 -1.009 0.000 0.813 21 G HN 1.374 nan 8.290 nan 0.000 0.515 22 C N -0.720 118.189 119.300 -0.653 0.000 3.239 22 C HA 0.900 5.360 4.460 -0.000 0.000 0.317 22 C C -0.828 174.089 174.990 -0.122 0.000 1.310 22 C CA -0.989 57.734 59.018 -0.492 0.000 1.371 22 C CB 1.406 28.651 27.740 -0.825 0.000 1.714 22 C HN 1.065 nan 8.230 nan 0.000 0.473 23 E N 1.097 121.281 120.200 -0.028 0.000 2.171 23 E HA 0.744 5.094 4.350 -0.000 0.000 0.271 23 E C -1.491 175.109 176.600 0.000 0.000 0.916 23 E CA -0.551 55.872 56.400 0.039 0.000 0.774 23 E CB 1.250 31.022 29.700 0.119 0.000 1.128 23 E HN 0.734 nan 8.360 nan 0.000 0.403 24 L N 4.689 125.878 121.223 -0.056 0.000 2.346 24 L HA 0.603 4.943 4.340 -0.000 0.000 0.276 24 L C -0.316 176.520 176.870 -0.058 0.000 1.006 24 L CA -0.650 54.178 54.840 -0.020 0.000 0.817 24 L CB 1.557 43.620 42.059 0.006 0.000 1.272 24 L HN 0.617 nan 8.230 nan 0.000 0.421 25 K N 0.891 121.283 120.400 -0.014 0.000 2.499 25 K HA 0.683 5.003 4.320 -0.000 0.000 0.284 25 K C 0.407 177.013 176.600 0.010 0.000 1.039 25 K CA -0.430 55.850 56.287 -0.012 0.000 0.873 25 K CB 0.974 33.458 32.500 -0.027 0.000 1.545 25 K HN 0.281 nan 8.250 nan 0.000 0.402 26 A N 1.147 123.973 122.820 0.011 0.000 1.881 26 A HA -0.269 4.050 4.320 -0.000 0.000 0.219 26 A C 1.413 179.004 177.584 0.012 0.000 1.215 26 A CA 2.551 54.595 52.037 0.011 0.000 0.648 26 A CB -1.233 17.773 19.000 0.009 0.000 0.832 26 A HN 0.904 nan 8.150 nan 0.000 0.455 27 D N -2.189 118.218 120.400 0.012 0.000 2.342 27 D HA 0.210 4.850 4.640 -0.000 0.000 0.221 27 D C 0.337 176.648 176.300 0.018 0.000 1.101 27 D CA 0.403 54.410 54.000 0.013 0.000 0.837 27 D CB 0.178 40.985 40.800 0.012 0.000 0.938 27 D HN 0.349 nan 8.370 nan 0.000 0.508 28 K N 0.440 120.854 120.400 0.023 0.000 3.072 28 K HA 0.208 4.528 4.320 -0.000 0.000 0.216 28 K C 0.127 176.752 176.600 0.042 0.000 1.253 28 K CA -0.252 56.055 56.287 0.033 0.000 0.891 28 K CB 0.376 32.900 32.500 0.041 0.000 1.224 28 K HN -0.269 nan 8.250 nan 0.000 0.570 29 K N 0.530 120.952 120.400 0.037 0.000 2.296 29 K HA 0.062 4.382 4.320 -0.000 0.000 0.200 29 K C -0.303 176.333 176.600 0.060 0.000 1.048 29 K CA 0.851 57.162 56.287 0.040 0.000 0.966 29 K CB 0.312 32.829 32.500 0.029 0.000 0.754 29 K HN 0.448 nan 8.250 nan 0.000 0.466 30 E N -0.621 119.622 120.200 0.071 0.000 2.256 30 E HA 0.222 4.572 4.350 -0.000 0.000 0.267 30 E C -1.649 175.041 176.600 0.150 0.000 0.892 30 E CA -0.914 55.542 56.400 0.094 0.000 0.775 30 E CB 1.868 31.599 29.700 0.052 0.000 1.207 30 E HN -0.047 nan 8.360 nan 0.000 0.420 31 Y N 0.866 121.207 120.300 0.068 0.000 2.338 31 Y HA 0.283 4.833 4.550 -0.000 0.000 0.333 31 Y C -0.920 175.058 175.900 0.129 0.000 0.968 31 Y CA -0.580 57.581 58.100 0.101 0.000 1.123 31 Y CB 1.852 40.391 38.460 0.131 0.000 1.165 31 Y HN 0.417 nan 8.280 nan 0.000 0.452 32 S N 7.288 122.719 115.700 -0.449 0.000 2.410 32 S HA 0.328 4.798 4.470 -0.000 0.000 0.304 32 S C -1.207 173.244 174.600 -0.248 0.000 1.095 32 S CA -0.443 57.614 58.200 -0.237 0.000 1.089 32 S CB -0.294 62.799 63.200 -0.178 0.000 0.968 32 S HN 0.517 nan 8.310 nan 0.000 0.480 33 F N 7.087 126.994 119.950 -0.072 0.000 2.335 33 F HA 0.483 5.010 4.527 -0.000 0.000 0.365 33 F C -0.040 175.757 175.800 -0.005 0.000 1.122 33 F CA -0.788 57.261 58.000 0.081 0.000 1.151 33 F CB 0.178 39.291 39.000 0.189 0.000 1.282 33 F HN 0.433 nan 8.300 nan 0.000 0.513 34 K N 6.042 126.184 120.400 -0.430 0.000 2.259 34 K HA 0.666 4.985 4.320 -0.000 0.000 0.249 34 K C -0.950 175.302 176.600 -0.581 0.000 0.942 34 K CA -1.134 54.866 56.287 -0.478 0.000 0.816 34 K CB 2.672 35.022 32.500 -0.249 0.000 1.155 34 K HN 0.393 nan 8.250 nan 0.000 0.428 35 V N -1.305 118.281 119.914 -0.546 0.000 2.850 35 V HA 0.496 4.615 4.120 -0.000 0.000 0.315 35 V C -0.215 175.705 176.094 -0.289 0.000 1.064 35 V CA -0.659 61.372 62.300 -0.447 0.000 0.979 35 V CB 1.563 32.993 31.823 -0.655 0.000 1.039 35 V HN 0.797 nan 8.190 nan 0.000 0.452 39 E N -0.100 120.147 120.200 0.078 0.000 2.761 39 E HA 0.442 4.791 4.350 -0.000 0.000 0.266 39 E C -1.370 175.279 176.600 0.081 0.000 1.097 39 E CA -0.375 56.071 56.400 0.076 0.000 0.773 39 E CB 0.621 30.350 29.700 0.049 0.000 1.453 39 E HN 0.356 nan 8.360 nan 0.000 0.388 40 N N 0.647 119.414 118.700 0.112 0.000 2.455 40 N HA 0.228 4.968 4.740 -0.000 0.000 0.278 40 N C -0.914 174.637 175.510 0.069 0.000 1.291 40 N CA -0.798 52.282 53.050 0.051 0.000 0.780 40 N CB 1.849 40.321 38.487 -0.026 0.000 1.520 40 N HN 0.149 nan 8.380 nan 0.000 0.486 41 E N 0.387 120.591 120.200 0.007 0.000 2.313 41 E HA 0.183 4.533 4.350 -0.000 0.000 0.272 41 E C -1.023 175.541 176.600 -0.061 0.000 1.038 41 E CA -0.339 56.087 56.400 0.042 0.000 0.863 41 E CB 0.529 30.250 29.700 0.035 0.000 1.060 41 E HN 0.473 nan 8.360 nan 0.000 0.402 42 H N 1.288 120.426 119.070 0.113 0.000 2.600 42 H HA 0.427 4.983 4.556 -0.000 0.000 0.357 42 H C -0.604 174.773 175.328 0.082 0.000 1.106 42 H CA -0.382 55.760 56.048 0.156 0.000 1.193 42 H CB 1.835 31.699 29.762 0.170 0.000 1.594 42 H HN 0.612 nan 8.280 nan 0.000 0.526 43 Q N 2.407 122.278 119.800 0.117 0.000 2.268 43 Q HA 0.433 4.772 4.340 -0.000 0.000 0.266 43 Q C -1.709 174.239 176.000 -0.087 0.000 1.006 43 Q CA -0.925 54.904 55.803 0.042 0.000 0.824 43 Q CB 2.561 31.324 28.738 0.042 0.000 1.306 43 Q HN 0.520 nan 8.270 nan 0.000 0.424 44 L N 1.586 122.697 121.223 -0.186 0.000 2.312 44 L HA 0.782 5.122 4.340 -0.000 0.000 0.281 44 L C 0.233 176.962 176.870 -0.235 0.000 1.070 44 L CA -0.035 54.559 54.840 -0.409 0.000 0.805 44 L CB 2.171 43.730 42.059 -0.835 0.000 1.174 44 L HN 0.645 nan 8.230 nan 0.000 0.434 45 S N 5.641 121.242 115.700 -0.166 0.000 2.669 45 S HA 0.545 5.015 4.470 -0.000 0.000 0.315 45 S C -0.629 173.932 174.600 -0.066 0.000 1.106 45 S CA -0.744 57.419 58.200 -0.061 0.000 1.107 45 S CB 0.077 63.275 63.200 -0.002 0.000 0.990 45 S HN 0.567 nan 8.310 nan 0.000 0.471 46 L N 5.704 126.891 121.223 -0.060 0.000 2.367 46 L HA 0.479 4.819 4.340 -0.000 0.000 0.275 46 L C 1.563 178.461 176.870 0.047 0.000 1.129 46 L CA -0.612 54.204 54.840 -0.039 0.000 0.839 46 L CB 0.557 42.559 42.059 -0.095 0.000 1.133 46 L HN 0.618 nan 8.230 nan 0.000 0.453 47 R N 1.054 121.583 120.500 0.049 0.000 2.119 47 R HA 0.198 4.538 4.340 -0.000 0.000 0.202 47 R C 0.387 176.719 176.300 0.054 0.000 1.114 47 R CA 0.839 56.971 56.100 0.053 0.000 1.089 47 R CB 0.502 30.829 30.300 0.046 0.000 1.000 47 R HN 0.789 nan 8.270 nan 0.000 0.487 48 T N -1.643 112.944 114.554 0.055 0.000 2.903 48 T HA 0.613 4.963 4.350 -0.000 0.000 0.299 48 T C -0.615 174.120 174.700 0.060 0.000 1.093 48 T CA -0.728 61.403 62.100 0.052 0.000 1.002 48 T CB 2.498 71.391 68.868 0.042 0.000 1.127 48 T HN -0.173 nan 8.240 nan 0.000 0.488 49 V N 2.577 122.525 119.914 0.056 0.000 2.487 49 V HA 0.835 4.955 4.120 -0.000 0.000 0.298 49 V C -0.088 176.038 176.094 0.053 0.000 1.028 49 V CA -0.576 61.757 62.300 0.055 0.000 0.860 49 V CB 1.282 33.130 31.823 0.043 0.000 0.991 49 V HN 1.329 nan 8.190 nan 0.000 0.427 50 S N 4.881 120.625 115.700 0.073 0.000 2.579 50 S HA 0.782 5.252 4.470 -0.000 0.000 0.272 50 S C -1.220 173.402 174.600 0.036 0.000 1.141 50 S CA -0.919 57.322 58.200 0.068 0.000 0.843 50 S CB 1.708 64.968 63.200 0.100 0.000 1.122 50 S HN 0.461 nan 8.310 nan 0.000 0.468 51 L N 1.945 123.153 121.223 -0.026 0.000 2.307 51 L HA 0.643 4.983 4.340 -0.000 0.000 0.282 51 L C 1.120 177.964 176.870 -0.043 0.000 1.051 51 L CA -0.722 54.022 54.840 -0.160 0.000 0.804 51 L CB 1.207 43.137 42.059 -0.216 0.000 1.197 51 L HN 1.033 nan 8.230 nan 0.000 0.431 52 G N 0.788 109.519 108.800 -0.116 0.000 2.562 52 G HA2 0.375 4.335 3.960 -0.000 0.000 0.275 52 G HA3 0.375 4.335 3.960 -0.000 0.000 0.275 52 G C 0.865 175.775 174.900 0.016 0.000 1.196 52 G CA 0.141 45.291 45.100 0.084 0.000 0.908 52 G HN 0.831 nan 8.290 nan 0.000 0.524 53 A N 0.009 122.863 122.820 0.056 0.000 2.024 53 A HA -0.042 4.278 4.320 -0.000 0.000 0.220 53 A C 2.464 180.057 177.584 0.015 0.000 1.164 53 A CA 2.414 54.469 52.037 0.030 0.000 0.643 53 A CB -0.427 18.594 19.000 0.035 0.000 0.806 53 A HN 1.268 nan 8.150 nan 0.000 0.451 54 S N -0.797 114.910 115.700 0.011 0.000 2.575 54 S HA 0.538 5.008 4.470 -0.000 0.000 0.215 54 S C 0.860 175.463 174.600 0.005 0.000 0.966 54 S CA 0.356 58.562 58.200 0.010 0.000 0.911 54 S CB -0.568 62.641 63.200 0.014 0.000 0.780 54 S HN 0.860 nan 8.310 nan 0.000 0.514 55 A N 1.928 124.736 122.820 -0.021 0.000 2.498 55 A HA 0.359 4.679 4.320 -0.000 0.000 0.239 55 A C 0.282 177.912 177.584 0.078 0.000 1.068 55 A CA -0.206 51.833 52.037 0.003 0.000 0.766 55 A CB 0.034 18.930 19.000 -0.173 0.000 1.003 55 A HN 0.565 nan 8.150 nan 0.000 0.497 56 K N 0.933 121.417 120.400 0.140 0.000 2.258 56 K HA 0.104 4.424 4.320 -0.000 0.000 0.264 56 K C -0.409 176.269 176.600 0.131 0.000 1.007 56 K CA -0.161 56.185 56.287 0.100 0.000 0.941 56 K CB 0.520 33.056 32.500 0.060 0.000 0.966 56 K HN 0.699 nan 8.250 nan 0.000 0.480 57 D N 3.459 123.902 120.400 0.072 0.000 2.441 57 D HA -0.019 4.621 4.640 -0.000 0.000 0.243 57 D C -0.834 175.493 176.300 0.044 0.000 1.257 57 D CA 0.246 54.285 54.000 0.065 0.000 1.027 57 D CB -0.180 40.644 40.800 0.040 0.000 1.084 57 D HN 0.480 nan 8.370 nan 0.000 0.514 58 E N 1.726 121.960 120.200 0.056 0.000 2.401 58 E HA 0.190 4.540 4.350 -0.000 0.000 0.280 58 E C -1.143 175.442 176.600 -0.025 0.000 1.039 58 E CA -1.014 55.373 56.400 -0.022 0.000 0.814 58 E CB 0.471 30.112 29.700 -0.099 0.000 1.275 58 E HN 0.060 nan 8.360 nan 0.000 0.448 59 L N 2.729 123.919 121.223 -0.054 0.000 2.462 59 L HA 0.182 4.522 4.340 -0.000 0.000 0.272 59 L C -0.544 176.240 176.870 -0.144 0.000 1.166 59 L CA 0.239 55.066 54.840 -0.022 0.000 0.880 59 L CB 0.043 42.092 42.059 -0.016 0.000 1.142 59 L HN 0.649 nan 8.230 nan 0.000 0.473 60 H N 4.224 123.292 119.070 -0.005 0.000 2.459 60 H HA 0.380 4.936 4.556 -0.000 0.000 0.332 60 H C -0.718 174.608 175.328 -0.002 0.000 1.094 60 H CA -0.668 55.374 56.048 -0.009 0.000 1.224 60 H CB 2.225 31.975 29.762 -0.019 0.000 1.449 60 H HN 0.295 nan 8.280 nan 0.000 0.484 61 V N 4.407 124.363 119.914 0.070 0.000 2.487 61 V HA 0.194 4.314 4.120 -0.000 0.000 0.298 61 V C 0.009 176.135 176.094 0.054 0.000 1.028 61 V CA -0.781 61.552 62.300 0.055 0.000 0.860 61 V CB 1.943 33.783 31.823 0.028 0.000 0.991 61 V HN 0.437 nan 8.190 nan 0.000 0.427 62 V N 5.113 125.057 119.914 0.050 0.000 2.435 62 V HA 0.579 4.699 4.120 -0.000 0.000 0.290 62 V C 0.004 176.115 176.094 0.028 0.000 1.030 62 V CA -0.470 61.853 62.300 0.039 0.000 0.881 62 V CB 1.662 33.505 31.823 0.034 0.000 0.983 62 V HN 1.070 nan 8.190 nan 0.000 0.445 63 E N 4.023 124.236 120.200 0.023 0.000 2.378 63 E HA 0.900 5.250 4.350 -0.000 0.000 0.265 63 E C -0.958 175.641 176.600 -0.002 0.000 0.932 63 E CA -1.107 55.301 56.400 0.014 0.000 0.795 63 E CB 2.493 32.206 29.700 0.022 0.000 1.296 63 E HN 0.709 nan 8.360 nan 0.000 0.438 64 A N 1.061 123.870 122.820 -0.018 0.000 2.386 64 A HA 0.518 4.838 4.320 -0.000 0.000 0.311 64 A C -1.132 176.448 177.584 -0.006 0.000 1.068 64 A CA -0.665 51.351 52.037 -0.036 0.000 0.743 64 A CB 1.657 20.585 19.000 -0.120 0.000 1.258 64 A HN 0.691 nan 8.150 nan 0.000 0.429 65 E N 1.480 121.684 120.200 0.006 0.000 2.241 65 E HA 0.601 4.950 4.350 -0.000 0.000 0.263 65 E C -0.218 176.394 176.600 0.019 0.000 0.882 65 E CA -0.343 56.067 56.400 0.017 0.000 0.769 65 E CB 1.760 31.472 29.700 0.020 0.000 1.185 65 E HN 1.185 nan 8.360 nan 0.000 0.415 66 G N 2.881 111.694 108.800 0.023 0.000 2.428 66 G HA2 0.319 4.279 3.960 -0.000 0.000 0.304 66 G HA3 0.319 4.279 3.960 -0.000 0.000 0.304 66 G C -0.958 173.963 174.900 0.034 0.000 1.303 66 G CA -0.703 44.413 45.100 0.027 0.000 0.825 66 G HN 0.647 nan 8.290 nan 0.000 0.484 67 I N -0.401 120.192 120.570 0.038 0.000 2.519 67 I HA 0.585 4.755 4.170 -0.000 0.000 0.287 67 I C 0.292 176.451 176.117 0.071 0.000 1.047 67 I CA -0.965 60.360 61.300 0.042 0.000 1.381 67 I CB 1.245 39.262 38.000 0.029 0.000 1.417 67 I HN 0.606 nan 8.210 nan 0.000 0.540 68 N N 4.726 123.473 118.700 0.079 0.000 2.418 68 N HA 0.098 4.838 4.740 -0.000 0.000 0.283 68 N C 0.490 176.096 175.510 0.161 0.000 1.267 68 N CA -0.053 53.083 53.050 0.142 0.000 0.975 68 N CB 0.003 38.582 38.487 0.155 0.000 1.167 68 N HN 0.880 nan 8.380 nan 0.000 0.581 69 Y N -2.771 117.542 120.300 0.021 0.000 2.583 69 Y HA 0.325 4.875 4.550 -0.000 0.000 0.293 69 Y C 0.476 176.384 175.900 0.014 0.000 1.157 69 Y CA 0.238 58.349 58.100 0.018 0.000 1.315 69 Y CB -0.025 38.445 38.460 0.017 0.000 1.021 69 Y HN 0.515 nan 8.280 nan 0.000 0.536 70 E N 0.720 120.635 120.200 -0.474 0.000 2.496 70 E HA 0.206 4.556 4.350 -0.000 0.000 0.200 70 E C 1.260 177.756 176.600 -0.174 0.000 1.016 70 E CA 0.156 56.297 56.400 -0.432 0.000 0.962 70 E CB 0.341 29.732 29.700 -0.514 0.000 1.071 70 E HN 0.714 nan 8.360 nan 0.000 0.457 71 G N 2.726 111.472 108.800 -0.090 0.000 2.180 71 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.263 71 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.263 71 G C 0.338 175.220 174.900 -0.030 0.000 0.989 71 G CA 0.713 45.788 45.100 -0.042 0.000 0.692 71 G HN 0.253 nan 8.290 nan 0.000 0.526 72 K N 0.948 121.329 120.400 -0.030 0.000 2.322 72 K HA 0.376 4.696 4.320 -0.000 0.000 0.283 72 K C 0.045 176.650 176.600 0.009 0.000 1.042 72 K CA -0.134 56.147 56.287 -0.011 0.000 0.958 72 K CB 0.265 32.759 32.500 -0.010 0.000 0.984 72 K HN 0.042 nan 8.250 nan 0.000 0.473 73 T N 6.118 120.676 114.554 0.008 0.000 2.752 73 T HA 0.234 4.584 4.350 -0.000 0.000 0.295 73 T C 0.189 174.901 174.700 0.020 0.000 0.923 73 T CA -0.293 61.815 62.100 0.014 0.000 1.112 73 T CB -0.376 68.497 68.868 0.008 0.000 0.884 73 T HN 0.550 nan 8.240 nan 0.000 0.525 74 I N 0.066 120.653 120.570 0.029 0.000 2.846 74 I HA 0.738 4.908 4.170 -0.000 0.000 0.307 74 I C -0.734 175.402 176.117 0.033 0.000 1.053 74 I CA -1.365 59.955 61.300 0.034 0.000 1.050 74 I CB 2.205 40.234 38.000 0.048 0.000 1.239 74 I HN 0.211 nan 8.210 nan 0.000 0.439 75 K N 5.330 125.750 120.400 0.032 0.000 2.323 75 K HA 0.648 4.968 4.320 -0.000 0.000 0.259 75 K C -1.005 175.618 176.600 0.038 0.000 0.947 75 K CA -0.608 55.696 56.287 0.030 0.000 0.819 75 K CB 2.471 34.986 32.500 0.025 0.000 1.109 75 K HN 0.714 nan 8.250 nan 0.000 0.429 76 I N -1.019 119.576 120.570 0.041 0.000 2.569 76 I HA 0.662 4.831 4.170 -0.000 0.000 0.296 76 I C -0.608 175.540 176.117 0.052 0.000 1.028 76 I CA -1.077 60.259 61.300 0.060 0.000 1.082 76 I CB 2.136 40.192 38.000 0.094 0.000 1.264 76 I HN 0.524 nan 8.210 nan 0.000 0.429 77 A N 6.294 129.151 122.820 0.062 0.000 2.310 77 A HA 0.484 4.804 4.320 -0.000 0.000 0.300 77 A C 0.816 178.448 177.584 0.081 0.000 1.269 77 A CA -0.586 51.485 52.037 0.056 0.000 0.909 77 A CB 0.320 19.350 19.000 0.050 0.000 1.144 77 A HN 0.943 nan 8.150 nan 0.000 0.540 78 L N 1.820 123.080 121.223 0.062 0.000 2.023 78 L HA 0.133 4.473 4.340 -0.000 0.000 0.205 78 L C 1.245 178.171 176.870 0.093 0.000 1.073 78 L CA 1.499 56.389 54.840 0.084 0.000 0.745 78 L CB -0.270 41.793 42.059 0.007 0.000 0.900 78 L HN 0.791 nan 8.230 nan 0.000 0.435 79 A N -1.279 121.580 122.820 0.065 0.000 2.566 79 A HA 0.590 4.910 4.320 -0.000 0.000 0.297 79 A C -0.905 176.712 177.584 0.056 0.000 1.059 79 A CA -0.388 51.685 52.037 0.061 0.000 0.691 79 A CB 1.411 20.446 19.000 0.058 0.000 1.282 79 A HN -0.054 nan 8.150 nan 0.000 0.401 80 S N 0.866 116.598 115.700 0.053 0.000 2.437 80 S HA 0.745 5.215 4.470 -0.000 0.000 0.305 80 S C -0.752 173.885 174.600 0.061 0.000 1.109 80 S CA -0.281 57.952 58.200 0.056 0.000 1.099 80 S CB 0.515 63.741 63.200 0.042 0.000 1.004 80 S HN 0.521 nan 8.310 nan 0.000 0.475 81 L N 2.743 124.017 121.223 0.085 0.000 2.393 81 L HA 0.680 5.020 4.340 -0.000 0.000 0.260 81 L C -0.447 176.495 176.870 0.120 0.000 1.002 81 L CA -0.467 54.419 54.840 0.077 0.000 0.818 81 L CB 1.844 43.932 42.059 0.047 0.000 1.369 81 L HN 0.537 nan 8.230 nan 0.000 0.412 82 K N 1.581 122.035 120.400 0.090 0.000 2.535 82 K HA 0.475 4.795 4.320 -0.000 0.000 0.251 82 K C -2.371 174.268 176.600 0.066 0.000 0.942 82 K CA -1.392 54.962 56.287 0.111 0.000 0.798 82 K CB 2.535 35.080 32.500 0.075 0.000 1.267 82 K HN 0.136 nan 8.250 nan 0.000 0.434 83 P HA -0.205 nan 4.420 nan 0.000 0.217 83 P C 0.612 177.928 177.300 0.026 0.000 1.148 83 P CA 1.402 64.519 63.100 0.029 0.000 0.828 83 P CB 0.260 31.980 31.700 0.033 0.000 0.783 84 S N -3.193 112.526 115.700 0.030 0.000 2.540 84 S HA 0.119 4.589 4.470 -0.000 0.000 0.218 84 S C 1.382 175.995 174.600 0.021 0.000 0.977 84 S CA 0.008 58.222 58.200 0.023 0.000 0.918 84 S CB -0.532 62.681 63.200 0.022 0.000 0.806 84 S HN -0.049 nan 8.310 nan 0.000 0.496 85 V N 0.256 120.185 119.914 0.025 0.000 3.090 85 V HA 0.406 4.526 4.120 -0.000 0.000 0.237 85 V C 0.559 176.665 176.094 0.021 0.000 1.209 85 V CA 0.381 62.695 62.300 0.022 0.000 1.209 85 V CB 0.177 32.015 31.823 0.024 0.000 0.971 85 V HN 0.578 nan 8.190 nan 0.000 0.477 86 Q N 0.372 120.187 119.800 0.024 0.000 3.782 86 Q HA 0.165 4.505 4.340 -0.000 0.000 0.173 86 Q C -2.527 173.486 176.000 0.022 0.000 0.841 86 Q CA -0.709 55.107 55.803 0.022 0.000 0.810 86 Q CB 2.071 30.823 28.738 0.025 0.000 1.481 86 Q HN 0.257 nan 8.270 nan 0.000 0.465 87 P HA 0.033 nan 4.420 nan 0.000 0.231 87 P C -0.149 177.156 177.300 0.008 0.000 1.168 87 P CA 0.550 63.653 63.100 0.005 0.000 0.779 87 P CB 0.518 32.221 31.700 0.006 0.000 0.844 88 T N -0.199 114.366 114.554 0.018 0.000 2.912 88 T HA 0.452 4.802 4.350 -0.000 0.000 0.299 88 T C -0.885 173.831 174.700 0.027 0.000 1.052 88 T CA -0.424 61.691 62.100 0.024 0.000 0.996 88 T CB 2.426 71.308 68.868 0.025 0.000 1.070 88 T HN -0.368 nan 8.240 nan 0.000 0.465 89 V N 1.869 121.802 119.914 0.033 0.000 2.656 89 V HA 0.705 4.824 4.120 -0.000 0.000 0.307 89 V C -0.093 176.025 176.094 0.041 0.000 1.051 89 V CA -0.867 61.455 62.300 0.036 0.000 0.893 89 V CB 2.072 33.921 31.823 0.043 0.000 0.999 89 V HN 0.890 nan 8.190 nan 0.000 0.426 90 S N 3.473 119.195 115.700 0.037 0.000 2.442 90 S HA 0.528 4.998 4.470 -0.000 0.000 0.297 90 S C 0.745 175.374 174.600 0.049 0.000 1.131 90 S CA -0.646 57.578 58.200 0.040 0.000 1.092 90 S CB 0.772 63.989 63.200 0.028 0.000 0.998 90 S HN 0.634 nan 8.310 nan 0.000 0.478 91 L N 4.384 125.649 121.223 0.070 0.000 2.395 91 L HA 0.228 4.568 4.340 -0.000 0.000 0.218 91 L C 1.951 178.863 176.870 0.070 0.000 1.130 91 L CA 0.549 55.449 54.840 0.100 0.000 0.826 91 L CB -0.707 41.454 42.059 0.170 0.000 0.941 91 L HN 1.018 nan 8.230 nan 0.000 0.451 92 G N 0.206 109.035 108.800 0.049 0.000 2.160 92 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.251 92 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.251 92 G C 0.737 175.656 174.900 0.031 0.000 1.008 92 G CA 0.246 45.362 45.100 0.026 0.000 0.724 92 G HN 0.785 nan 8.290 nan 0.000 0.514 93 G N -1.223 107.613 108.800 0.061 0.000 2.600 93 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.251 93 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.251 93 G C 0.026 174.993 174.900 0.111 0.000 1.142 93 G CA 0.157 45.295 45.100 0.064 0.000 0.994 93 G HN 1.654 nan 8.290 nan 0.000 0.511 94 F N 1.379 121.308 119.950 -0.034 0.000 2.462 94 F HA 0.393 4.919 4.527 -0.000 0.000 0.360 94 F C 0.743 176.510 175.800 -0.055 0.000 1.134 94 F CA -0.562 57.415 58.000 -0.037 0.000 1.148 94 F CB 0.393 39.372 39.000 -0.035 0.000 1.147 94 F HN 0.256 nan 8.300 nan 0.000 0.550 95 E N 7.067 127.474 120.200 0.346 0.000 2.227 95 E HA 0.408 4.758 4.350 -0.000 0.000 0.282 95 E C -0.663 176.051 176.600 0.191 0.000 1.015 95 E CA -0.488 56.010 56.400 0.162 0.000 0.823 95 E CB 1.937 31.689 29.700 0.086 0.000 1.081 95 E HN 0.604 nan 8.360 nan 0.000 0.396 96 I N 2.020 122.616 120.570 0.043 0.000 2.582 96 I HA 0.161 4.331 4.170 -0.000 0.000 0.292 96 I C -0.340 175.795 176.117 0.030 0.000 1.066 96 I CA -0.616 60.691 61.300 0.012 0.000 1.053 96 I CB 2.430 40.348 38.000 -0.136 0.000 1.241 96 I HN 0.324 nan 8.210 nan 0.000 0.421 97 T N 6.949 121.541 114.554 0.063 0.000 2.749 97 T HA 0.299 4.649 4.350 -0.000 0.000 0.295 97 T C -2.282 172.474 174.700 0.094 0.000 0.936 97 T CA -1.059 61.089 62.100 0.081 0.000 1.060 97 T CB 0.644 69.554 68.868 0.070 0.000 0.904 97 T HN 0.300 nan 8.240 nan 0.000 0.500 98 P HA 0.201 nan 4.420 nan 0.000 0.270 98 P C -2.374 174.924 177.300 -0.003 0.000 1.227 98 P CA -1.270 61.872 63.100 0.070 0.000 0.788 98 P CB -0.557 31.066 31.700 -0.128 0.000 0.926 99 P HA 0.195 nan 4.420 nan 0.000 0.272 99 P C -0.786 176.541 177.300 0.046 0.000 1.223 99 P CA 0.077 63.153 63.100 -0.039 0.000 0.784 99 P CB 0.708 32.375 31.700 -0.056 0.000 0.923 100 V N 2.374 122.352 119.914 0.106 0.000 3.048 100 V HA 0.471 4.591 4.120 -0.000 0.000 0.303 100 V C -1.244 174.920 176.094 0.117 0.000 1.214 100 V CA -0.943 61.411 62.300 0.092 0.000 0.984 100 V CB 2.145 34.007 31.823 0.064 0.000 1.054 100 V HN 0.345 nan 8.190 nan 0.000 0.430 101 I N 5.975 126.590 120.570 0.075 0.000 2.377 101 I HA 0.476 4.646 4.170 -0.000 0.000 0.293 101 I C -0.726 175.444 176.117 0.089 0.000 0.987 101 I CA -0.675 60.676 61.300 0.086 0.000 1.185 101 I CB 1.768 39.796 38.000 0.046 0.000 1.341 101 I HN 0.414 nan 8.210 nan 0.000 0.455 102 L N 6.588 127.900 121.223 0.147 0.000 2.307 102 L HA 0.621 4.961 4.340 -0.000 0.000 0.284 102 L C -0.230 176.709 176.870 0.115 0.000 1.023 102 L CA -0.592 54.318 54.840 0.117 0.000 0.810 102 L CB 1.705 43.858 42.059 0.158 0.000 1.231 102 L HN 0.572 nan 8.230 nan 0.000 0.423 103 R N 3.495 124.037 120.500 0.071 0.000 2.574 103 R HA 0.437 4.777 4.340 -0.000 0.000 0.288 103 R C -1.490 174.838 176.300 0.046 0.000 1.004 103 R CA -0.713 55.422 56.100 0.059 0.000 0.895 103 R CB 1.858 32.185 30.300 0.044 0.000 1.191 103 R HN 0.642 nan 8.270 nan 0.000 0.444 104 L N 5.965 127.216 121.223 0.045 0.000 2.385 104 L HA 0.159 4.498 4.340 -0.000 0.000 0.285 104 L C 1.030 177.918 176.870 0.031 0.000 1.125 104 L CA 0.155 55.020 54.840 0.042 0.000 0.890 104 L CB 0.546 42.631 42.059 0.042 0.000 1.251 104 L HN 0.847 nan 8.230 nan 0.000 0.445 105 K N 1.877 122.293 120.400 0.026 0.000 2.103 105 K HA -0.022 4.297 4.320 -0.000 0.000 0.204 105 K C 0.335 176.935 176.600 -0.000 0.000 1.052 105 K CA 0.933 57.228 56.287 0.014 0.000 0.945 105 K CB 0.339 32.848 32.500 0.016 0.000 0.722 105 K HN 0.703 nan 8.250 nan 0.000 0.443 106 S N -1.725 113.970 115.700 -0.009 0.000 2.596 106 S HA 0.684 5.154 4.470 -0.000 0.000 0.270 106 S C -0.394 174.144 174.600 -0.105 0.000 1.155 106 S CA -0.446 57.724 58.200 -0.050 0.000 0.827 106 S CB 1.899 65.062 63.200 -0.061 0.000 1.130 106 S HN 0.464 nan 8.310 nan 0.000 0.467 107 G N 0.700 109.383 108.800 -0.195 0.000 2.662 107 G HA2 0.090 4.049 3.960 -0.000 0.000 0.686 107 G HA3 0.090 4.049 3.960 -0.000 0.000 0.686 107 G C 0.462 175.282 174.900 -0.133 0.000 1.271 107 G CA 0.304 45.134 45.100 -0.450 0.000 0.816 107 G HN 2.033 nan 8.290 nan 0.000 0.608 108 S N 0.084 115.767 115.700 -0.029 0.000 2.436 108 S HA 0.447 4.916 4.470 -0.000 0.000 0.228 108 S C 2.129 176.815 174.600 0.143 0.000 1.014 108 S CA 1.368 59.626 58.200 0.096 0.000 0.950 108 S CB -0.323 62.929 63.200 0.087 0.000 0.784 108 S HN 2.900 nan 8.310 nan 0.000 0.504 109 G N 1.652 110.627 108.800 0.293 0.000 2.796 109 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.226 109 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.226 109 G C -3.177 171.682 174.900 -0.068 0.000 1.381 109 G CA -0.552 44.547 45.100 -0.000 0.000 0.867 109 G HN 0.471 nan 8.290 nan 0.000 0.552 110 P HA 0.490 nan 4.420 nan 0.000 0.271 110 P C -0.233 176.742 177.300 -0.542 0.000 1.218 110 P CA -0.302 62.584 63.100 -0.357 0.000 0.780 110 P CB 1.272 32.671 31.700 -0.501 0.000 0.901 111 V N 3.464 123.068 119.914 -0.517 0.000 2.656 111 V HA 0.388 4.508 4.120 -0.000 0.000 0.307 111 V C -0.635 175.181 176.094 -0.463 0.000 1.051 111 V CA -0.563 61.465 62.300 -0.454 0.000 0.893 111 V CB 1.311 33.010 31.823 -0.207 0.000 0.999 111 V HN 0.401 nan 8.190 nan 0.000 0.426 112 Y N 2.229 122.496 120.300 -0.055 0.000 2.409 112 Y HA 0.743 5.293 4.550 -0.000 0.000 0.339 112 Y C -0.063 175.813 175.900 -0.040 0.000 1.033 112 Y CA -1.101 56.965 58.100 -0.058 0.000 1.094 112 Y CB 2.181 40.604 38.460 -0.062 0.000 1.210 112 Y HN 0.346 nan 8.280 nan 0.000 0.456 113 V N 2.561 122.549 119.914 0.123 0.000 2.487 113 V HA 0.548 4.668 4.120 -0.000 0.000 0.298 113 V C -0.583 175.571 176.094 0.099 0.000 1.028 113 V CA -0.740 61.620 62.300 0.100 0.000 0.860 113 V CB 1.622 33.508 31.823 0.105 0.000 0.991 113 V HN 0.844 nan 8.190 nan 0.000 0.427 114 S N 3.058 118.825 115.700 0.111 0.000 2.568 114 S HA 1.031 5.501 4.470 -0.000 0.000 0.293 114 S C -0.202 174.500 174.600 0.170 0.000 1.089 114 S CA 0.059 58.324 58.200 0.109 0.000 0.945 114 S CB 2.432 65.653 63.200 0.035 0.000 1.077 114 S HN 1.543 nan 8.310 nan 0.000 0.485 115 G N 0.764 109.693 108.800 0.216 0.000 2.348 115 G HA2 0.448 4.407 3.960 -0.000 0.000 0.296 115 G HA3 0.448 4.407 3.960 -0.000 0.000 0.296 115 G C -2.213 172.789 174.900 0.170 0.000 1.258 115 G CA -0.806 44.378 45.100 0.140 0.000 0.868 115 G HN 0.770 nan 8.290 nan 0.000 0.488 116 Q N -0.214 119.650 119.800 0.106 0.000 2.309 116 Q HA 0.481 4.821 4.340 -0.000 0.000 0.264 116 Q C -1.239 174.859 176.000 0.164 0.000 1.008 116 Q CA -0.925 54.962 55.803 0.140 0.000 0.853 116 Q CB 2.459 31.245 28.738 0.080 0.000 1.314 116 Q HN 0.559 nan 8.270 nan 0.000 0.448 117 H N 3.158 122.337 119.070 0.183 0.000 2.551 117 H HA 0.398 4.954 4.556 -0.000 0.000 0.321 117 H C -1.576 173.909 175.328 0.262 0.000 1.028 117 H CA -0.582 55.597 56.048 0.218 0.000 1.215 117 H CB 0.289 30.263 29.762 0.354 0.000 1.414 117 H HN 0.538 nan 8.280 nan 0.000 0.480 118 L N 5.540 127.032 121.223 0.448 0.000 2.309 118 L HA 0.454 4.793 4.340 -0.000 0.000 0.282 118 L C -0.429 176.615 176.870 0.289 0.000 1.036 118 L CA -1.048 53.960 54.840 0.279 0.000 0.806 118 L CB 1.827 43.952 42.059 0.110 0.000 1.220 118 L HN 0.303 nan 8.230 nan 0.000 0.429 119 V N 2.323 122.344 119.914 0.179 0.000 2.525 119 V HA 0.787 4.907 4.120 -0.000 0.000 0.299 119 V C -0.048 176.044 176.094 -0.003 0.000 1.034 119 V CA -0.393 61.915 62.300 0.013 0.000 0.863 119 V CB 1.525 33.381 31.823 0.055 0.000 0.999 119 V HN 0.925 nan 8.190 nan 0.000 0.423 120 A N 0.000 122.796 122.820 -0.040 0.000 2.254 120 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 120 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 120 A CB 0.000 19.001 19.000 0.001 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486