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 3knh_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.636 32.600 0.061 0.000 1.302 2 R N -0.403 120.155 120.500 0.096 0.000 2.752 2 R HA 0.691 5.031 4.340 -0.000 0.000 0.271 2 R C -1.106 175.094 176.300 -0.167 0.000 1.026 2 R CA -1.031 55.034 56.100 -0.058 0.000 0.901 2 R CB 2.739 32.978 30.300 -0.103 0.000 1.243 2 R HN 0.635 nan 8.270 nan 0.000 0.463 3 R N 1.556 121.842 120.500 -0.356 0.000 2.255 3 R HA 0.381 4.721 4.340 -0.000 0.000 0.326 3 R C -1.352 174.645 176.300 -0.505 0.000 0.986 3 R CA -0.234 55.702 56.100 -0.274 0.000 0.847 3 R CB 0.587 30.812 30.300 -0.124 0.000 1.111 3 R HN 0.498 nan 8.270 nan 0.000 0.452 4 Y N 1.270 121.569 120.300 -0.002 0.000 2.524 4 Y HA 0.316 4.866 4.550 -0.001 0.000 0.344 4 Y C -0.212 175.651 175.900 -0.062 0.000 1.012 4 Y CA -0.910 57.179 58.100 -0.017 0.000 1.068 4 Y CB 2.178 40.621 38.460 -0.029 0.000 1.249 4 Y HN 0.440 nan 8.280 nan 0.000 0.468 5 E N 2.060 122.315 120.200 0.092 0.000 2.145 5 E HA 0.484 4.834 4.350 -0.000 0.000 0.262 5 E C -1.188 175.353 176.600 -0.099 0.000 0.883 5 E CA -0.674 55.672 56.400 -0.091 0.000 0.748 5 E CB 1.659 31.428 29.700 0.115 0.000 1.140 5 E HN 0.316 nan 8.360 nan 0.000 0.417 6 V N 2.122 121.904 119.914 -0.219 0.000 2.997 6 V HA 0.418 4.538 4.120 -0.000 0.000 0.311 6 V C 0.221 176.244 176.094 -0.119 0.000 1.066 6 V CA -0.941 61.293 62.300 -0.110 0.000 1.039 6 V CB 1.191 32.971 31.823 -0.071 0.000 1.081 6 V HN 0.635 nan 8.190 nan 0.000 0.467 7 N N 1.209 119.912 118.700 0.004 0.000 2.287 7 N HA 0.723 5.463 4.740 -0.000 0.000 0.289 7 N C -1.432 174.125 175.510 0.078 0.000 1.066 7 N CA -0.310 52.790 53.050 0.083 0.000 0.841 7 N CB 2.688 41.267 38.487 0.153 0.000 1.599 7 N HN 0.623 nan 8.380 nan 0.000 0.476 8 I N 0.738 121.367 120.570 0.098 0.000 2.827 8 I HA 0.416 4.586 4.170 -0.000 0.000 0.298 8 I C -0.877 175.196 176.117 -0.072 0.000 1.235 8 I CA -0.938 60.380 61.300 0.029 0.000 1.021 8 I CB 2.820 40.860 38.000 0.066 0.000 1.259 8 I HN -0.003 nan 8.210 nan 0.000 0.427 9 V N 5.536 125.337 119.914 -0.189 0.000 2.443 9 V HA 0.449 4.569 4.120 -0.000 0.000 0.293 9 V C -0.507 175.478 176.094 -0.181 0.000 1.021 9 V CA -0.433 61.633 62.300 -0.390 0.000 0.848 9 V CB 1.762 33.186 31.823 -0.665 0.000 0.998 9 V HN 0.360 nan 8.190 nan 0.000 0.424 10 L N 3.667 124.834 121.223 -0.093 0.000 2.365 10 L HA 0.549 4.888 4.340 -0.000 0.000 0.267 10 L C 0.630 177.479 176.870 -0.036 0.000 1.033 10 L CA -0.339 54.471 54.840 -0.051 0.000 0.802 10 L CB 0.576 42.604 42.059 -0.052 0.000 1.267 10 L HN 0.542 nan 8.230 nan 0.000 0.457 11 N N 1.631 120.310 118.700 -0.035 0.000 2.525 11 N HA 0.129 4.869 4.740 -0.000 0.000 0.271 11 N C -1.933 173.588 175.510 0.019 0.000 1.194 11 N CA -1.092 51.952 53.050 -0.011 0.000 0.964 11 N CB 1.661 40.138 38.487 -0.017 0.000 1.126 11 N HN 0.359 nan 8.380 nan 0.000 0.452 12 P HA -0.020 nan 4.420 nan 0.000 0.217 12 P C -0.099 177.234 177.300 0.054 0.000 1.154 12 P CA 0.731 63.886 63.100 0.092 0.000 0.841 12 P CB 0.169 31.926 31.700 0.096 0.000 0.790 13 N N 1.309 120.028 118.700 0.032 0.000 3.026 13 N HA 0.036 4.776 4.740 -0.000 0.000 0.320 13 N C 0.039 175.552 175.510 0.005 0.000 1.260 13 N CA 0.781 53.843 53.050 0.020 0.000 1.139 13 N CB -0.841 37.655 38.487 0.014 0.000 1.416 13 N HN 0.363 nan 8.380 nan 0.000 0.565 14 L N 0.234 121.458 121.223 0.001 0.000 2.388 14 L HA 0.337 4.677 4.340 -0.000 0.000 0.264 14 L C -0.290 176.569 176.870 -0.019 0.000 0.998 14 L CA -1.237 53.589 54.840 -0.023 0.000 0.817 14 L CB 2.105 44.127 42.059 -0.061 0.000 1.338 14 L HN 0.055 nan 8.230 nan 0.000 0.414 15 D N 2.234 122.622 120.400 -0.021 0.000 2.264 15 D HA 0.027 4.666 4.640 -0.000 0.000 0.250 15 D C 0.906 177.189 176.300 -0.028 0.000 1.113 15 D CA -0.538 53.454 54.000 -0.013 0.000 0.871 15 D CB 1.442 42.238 40.800 -0.007 0.000 1.167 15 D HN 0.528 nan 8.370 nan 0.000 0.447 16 Q N 2.049 121.839 119.800 -0.017 0.000 2.250 16 Q HA -0.350 3.989 4.340 -0.000 0.000 0.218 16 Q C 1.220 177.198 176.000 -0.036 0.000 1.021 16 Q CA 2.039 57.828 55.803 -0.023 0.000 0.933 16 Q CB -1.453 27.289 28.738 0.008 0.000 0.993 16 Q HN 0.453 nan 8.270 nan 0.000 0.415 17 S N 1.686 117.372 115.700 -0.024 0.000 2.398 17 S HA -0.225 4.245 4.470 -0.000 0.000 0.220 17 S C 1.998 176.576 174.600 -0.037 0.000 1.038 17 S CA 1.819 60.005 58.200 -0.023 0.000 1.080 17 S CB -0.361 62.830 63.200 -0.015 0.000 1.039 17 S HN 0.656 nan 8.310 nan 0.000 0.419 18 Q N 0.433 120.209 119.800 -0.040 0.000 2.197 18 Q HA -0.084 4.256 4.340 -0.000 0.000 0.207 18 Q C 2.191 178.146 176.000 -0.075 0.000 0.984 18 Q CA 1.071 56.845 55.803 -0.048 0.000 0.869 18 Q CB -0.343 28.369 28.738 -0.043 0.000 0.906 18 Q HN 0.484 nan 8.270 nan 0.000 0.426 19 L N -0.331 120.829 121.223 -0.104 0.000 2.362 19 L HA -0.065 4.275 4.340 -0.000 0.000 0.219 19 L C 1.766 178.541 176.870 -0.158 0.000 1.134 19 L CA 0.845 55.572 54.840 -0.188 0.000 0.807 19 L CB -0.037 41.870 42.059 -0.253 0.000 0.927 19 L HN 0.172 nan 8.230 nan 0.000 0.447 20 A N -1.581 121.188 122.820 -0.085 0.000 2.229 20 A HA 0.140 4.460 4.320 -0.000 0.000 0.211 20 A C 1.812 179.376 177.584 -0.034 0.000 1.193 20 A CA -0.129 51.881 52.037 -0.045 0.000 0.879 20 A CB -0.051 18.937 19.000 -0.020 0.000 0.911 20 A HN 0.273 nan 8.150 nan 0.000 0.492 21 L N 0.107 121.305 121.223 -0.042 0.000 2.156 21 L HA -0.029 4.310 4.340 -0.000 0.000 0.208 21 L C 2.145 178.993 176.870 -0.036 0.000 1.095 21 L CA 1.504 56.325 54.840 -0.033 0.000 0.770 21 L CB -0.825 41.215 42.059 -0.032 0.000 0.914 21 L HN 0.408 nan 8.230 nan 0.000 0.439 22 E N -0.126 120.044 120.200 -0.050 0.000 2.033 22 E HA -0.130 4.220 4.350 -0.000 0.000 0.189 22 E C 2.028 178.606 176.600 -0.036 0.000 0.979 22 E CA 0.406 56.777 56.400 -0.048 0.000 0.802 22 E CB -0.022 29.638 29.700 -0.067 0.000 0.763 22 E HN 0.352 nan 8.360 nan 0.000 0.449 23 K N 1.056 121.437 120.400 -0.033 0.000 2.052 23 K HA -0.267 4.053 4.320 -0.000 0.000 0.215 23 K C 2.224 178.815 176.600 -0.014 0.000 1.053 23 K CA 2.166 58.454 56.287 0.003 0.000 0.934 23 K CB -0.366 32.148 32.500 0.024 0.000 0.717 23 K HN 0.361 nan 8.250 nan 0.000 0.450 24 E N 1.033 121.223 120.200 -0.017 0.000 2.023 24 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 24 E C 2.080 178.660 176.600 -0.033 0.000 1.003 24 E CA 1.296 57.683 56.400 -0.022 0.000 0.809 24 E CB -0.427 29.263 29.700 -0.016 0.000 0.755 24 E HN 0.118 nan 8.360 nan 0.000 0.449 25 I N 1.511 122.062 120.570 -0.031 0.000 2.113 25 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 25 I C 2.607 178.697 176.117 -0.046 0.000 1.057 25 I CA 1.409 62.690 61.300 -0.032 0.000 1.314 25 I CB -0.906 37.075 38.000 -0.031 0.000 1.022 25 I HN 0.302 nan 8.210 nan 0.000 0.408 26 I N 0.406 120.939 120.570 -0.061 0.000 2.068 26 I HA -0.330 3.840 4.170 -0.000 0.000 0.238 26 I C 2.618 178.662 176.117 -0.123 0.000 1.046 26 I CA 1.600 62.840 61.300 -0.101 0.000 1.306 26 I CB -1.816 36.109 38.000 -0.125 0.000 1.023 26 I HN 0.355 nan 8.210 nan 0.000 0.399 27 Q N 0.806 120.529 119.800 -0.128 0.000 2.065 27 Q HA -0.268 4.072 4.340 -0.000 0.000 0.213 27 Q C 2.363 178.322 176.000 -0.068 0.000 1.012 27 Q CA 2.003 57.736 55.803 -0.116 0.000 0.876 27 Q CB -0.705 27.987 28.738 -0.077 0.000 0.954 27 Q HN 0.530 nan 8.270 nan 0.000 0.413 28 R N 0.013 120.489 120.500 -0.040 0.000 2.134 28 R HA -0.210 4.130 4.340 -0.000 0.000 0.248 28 R C 2.315 178.622 176.300 0.012 0.000 1.143 28 R CA 1.669 57.761 56.100 -0.014 0.000 0.957 28 R CB -0.556 29.740 30.300 -0.007 0.000 0.867 28 R HN 0.358 nan 8.270 nan 0.000 0.441 29 A N 0.879 123.706 122.820 0.012 0.000 1.877 29 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 29 A C 2.172 179.804 177.584 0.079 0.000 1.186 29 A CA 1.166 53.246 52.037 0.072 0.000 0.620 29 A CB -0.522 18.464 19.000 -0.023 0.000 0.822 29 A HN 0.220 nan 8.150 nan 0.000 0.443 30 L N -1.036 120.169 121.223 -0.031 0.000 2.191 30 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 30 L C 2.460 179.328 176.870 -0.003 0.000 1.103 30 L CA 1.653 56.464 54.840 -0.048 0.000 0.769 30 L CB -0.224 41.748 42.059 -0.145 0.000 0.908 30 L HN 0.603 nan 8.230 nan 0.000 0.438 31 E N -0.445 119.754 120.200 -0.001 0.000 2.474 31 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 31 E C 1.390 177.994 176.600 0.007 0.000 1.041 31 E CA 0.138 56.538 56.400 -0.001 0.000 0.874 31 E CB 0.318 30.010 29.700 -0.013 0.000 0.914 31 E HN 0.572 nan 8.360 nan 0.000 0.498 32 N N -1.057 117.664 118.700 0.035 0.000 2.482 32 N HA -0.009 4.730 4.740 -0.000 0.000 0.179 32 N C 0.435 175.900 175.510 -0.076 0.000 1.039 32 N CA 0.202 53.243 53.050 -0.016 0.000 0.884 32 N CB 0.266 38.751 38.487 -0.002 0.000 1.113 32 N HN 0.081 nan 8.380 nan 0.000 0.440 33 Y N 1.196 121.468 120.300 -0.047 0.000 2.462 33 Y HA 0.248 4.797 4.550 -0.000 0.000 0.293 33 Y C 1.014 176.888 175.900 -0.042 0.000 1.195 33 Y CA -0.369 57.702 58.100 -0.047 0.000 1.276 33 Y CB 0.029 38.453 38.460 -0.061 0.000 1.082 33 Y HN -0.010 nan 8.280 nan 0.000 0.514 34 G N 1.382 110.217 108.800 0.059 0.000 2.342 34 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.267 34 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.267 34 G C -0.197 174.726 174.900 0.039 0.000 0.922 34 G CA 0.246 45.365 45.100 0.031 0.000 1.342 34 G HN 0.651 nan 8.290 nan 0.000 0.430 35 A N 3.120 125.956 122.820 0.027 0.000 2.340 35 A HA 0.770 5.090 4.320 -0.000 0.000 0.297 35 A C 0.469 178.059 177.584 0.010 0.000 1.195 35 A CA -0.562 51.487 52.037 0.020 0.000 0.769 35 A CB 0.846 19.844 19.000 -0.004 0.000 1.163 35 A HN 0.816 nan 8.150 nan 0.000 0.472 36 R N 3.035 123.550 120.500 0.025 0.000 2.296 36 R HA 0.362 4.701 4.340 -0.000 0.000 0.323 36 R C -0.730 175.586 176.300 0.027 0.000 1.067 36 R CA -0.104 56.010 56.100 0.024 0.000 0.946 36 R CB 0.303 30.622 30.300 0.031 0.000 0.991 36 R HN 0.490 nan 8.270 nan 0.000 0.448 37 V N 5.143 125.071 119.914 0.022 0.000 2.614 37 V HA 0.037 4.157 4.120 -0.000 0.000 0.291 37 V C 0.680 176.818 176.094 0.072 0.000 1.049 37 V CA 0.448 62.774 62.300 0.043 0.000 1.038 37 V CB 1.295 33.147 31.823 0.048 0.000 0.980 37 V HN 0.872 nan 8.190 nan 0.000 0.481 38 E N 3.725 123.980 120.200 0.091 0.000 2.887 38 E HA 0.398 4.748 4.350 -0.000 0.000 0.206 38 E C -0.177 176.520 176.600 0.162 0.000 0.983 38 E CA -0.178 56.286 56.400 0.106 0.000 1.141 38 E CB 0.840 30.593 29.700 0.088 0.000 1.061 38 E HN 0.692 nan 8.360 nan 0.000 0.468 39 K N -0.242 120.280 120.400 0.204 0.000 4.175 39 K HA 0.271 4.591 4.320 -0.000 0.000 0.512 39 K C -2.410 174.403 176.600 0.354 0.000 1.068 39 K CA -0.628 55.839 56.287 0.298 0.000 0.906 39 K CB 1.341 34.120 32.500 0.465 0.000 1.553 39 K HN -0.050 nan 8.250 nan 0.000 0.640 40 V N 1.504 121.645 119.914 0.379 0.000 2.871 40 V HA 0.422 4.542 4.120 -0.000 0.000 0.283 40 V C -2.181 174.031 176.094 0.197 0.000 1.422 40 V CA -0.286 62.178 62.300 0.274 0.000 0.943 40 V CB 1.858 33.824 31.823 0.239 0.000 1.125 40 V HN 0.772 nan 8.190 nan 0.000 0.440 41 E N 4.388 124.706 120.200 0.197 0.000 2.224 41 E HA 0.472 4.822 4.350 -0.000 0.000 0.265 41 E C -0.952 175.658 176.600 0.017 0.000 0.878 41 E CA -0.443 55.988 56.400 0.052 0.000 0.759 41 E CB 2.379 32.015 29.700 -0.106 0.000 1.164 41 E HN 0.722 nan 8.360 nan 0.000 0.414 42 E N 4.517 124.720 120.200 0.005 0.000 3.568 42 E HA 0.077 4.426 4.350 -0.000 0.000 0.213 42 E C 0.150 176.714 176.600 -0.059 0.000 1.197 42 E CA -0.128 56.288 56.400 0.026 0.000 1.126 42 E CB 0.222 29.987 29.700 0.108 0.000 1.285 42 E HN 0.433 nan 8.360 nan 0.000 0.418 43 L N 1.122 122.286 121.223 -0.098 0.000 2.187 43 L HA 0.065 4.405 4.340 -0.000 0.000 0.213 43 L C 1.613 178.299 176.870 -0.306 0.000 1.100 43 L CA 1.509 56.251 54.840 -0.163 0.000 0.765 43 L CB -1.341 40.620 42.059 -0.162 0.000 0.904 43 L HN 0.610 nan 8.230 nan 0.000 0.437 44 G N -0.301 108.193 108.800 -0.510 0.000 2.543 44 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.286 44 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.286 44 G C -0.158 174.348 174.900 -0.656 0.000 1.153 44 G CA 0.080 44.340 45.100 -1.399 0.000 0.968 44 G HN 0.347 nan 8.290 nan 0.000 0.544 45 L N 2.650 123.591 121.223 -0.470 0.000 2.540 45 L HA 0.551 4.891 4.340 -0.000 0.000 0.276 45 L C 0.911 177.756 176.870 -0.043 0.000 1.212 45 L CA 0.806 55.602 54.840 -0.072 0.000 0.893 45 L CB -0.018 42.042 42.059 0.002 0.000 1.138 45 L HN 0.699 nan 8.230 nan 0.000 0.491 46 R N 4.671 125.201 120.500 0.051 0.000 2.739 46 R HA 0.472 4.812 4.340 -0.000 0.000 0.271 46 R C -0.963 175.341 176.300 0.008 0.000 1.010 46 R CA -1.067 55.012 56.100 -0.035 0.000 0.897 46 R CB 1.700 31.864 30.300 -0.227 0.000 1.236 46 R HN 0.564 nan 8.270 nan 0.000 0.466 47 R N 1.648 122.117 120.500 -0.052 0.000 2.254 47 R HA 0.419 4.759 4.340 -0.000 0.000 0.318 47 R C -0.145 176.115 176.300 -0.065 0.000 1.031 47 R CA -0.484 55.594 56.100 -0.037 0.000 0.905 47 R CB 0.836 31.109 30.300 -0.044 0.000 1.050 47 R HN 0.342 nan 8.270 nan 0.000 0.456 48 L N 1.361 122.550 121.223 -0.057 0.000 2.375 48 L HA 0.340 4.679 4.340 -0.000 0.000 0.268 48 L C 1.403 178.184 176.870 -0.149 0.000 1.058 48 L CA -0.343 54.413 54.840 -0.141 0.000 0.803 48 L CB 1.365 43.310 42.059 -0.189 0.000 1.212 48 L HN 0.721 nan 8.230 nan 0.000 0.451 49 A N 1.648 124.338 122.820 -0.217 0.000 1.968 49 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 49 A C 0.349 177.940 177.584 0.011 0.000 1.169 49 A CA 1.052 53.043 52.037 -0.077 0.000 0.638 49 A CB -0.240 18.755 19.000 -0.010 0.000 0.812 49 A HN 0.694 nan 8.150 nan 0.000 0.446 50 Y N -2.771 117.552 120.300 0.039 0.000 2.581 50 Y HA 0.707 5.257 4.550 -0.000 0.000 0.345 50 Y C -3.133 172.793 175.900 0.043 0.000 1.036 50 Y CA -3.433 54.688 58.100 0.035 0.000 1.042 50 Y CB 1.016 39.495 38.460 0.032 0.000 1.289 50 Y HN -0.126 nan 8.280 nan 0.000 0.471 51 P HA 0.305 nan 4.420 nan 0.000 0.282 51 P C -0.722 176.709 177.300 0.218 0.000 1.274 51 P CA 0.305 63.503 63.100 0.163 0.000 0.770 51 P CB 1.390 33.157 31.700 0.112 0.000 0.867 52 I N 2.583 123.244 120.570 0.151 0.000 2.359 52 I HA 0.338 4.508 4.170 -0.000 0.000 0.294 52 I C 0.667 176.829 176.117 0.075 0.000 0.987 52 I CA -0.711 60.674 61.300 0.142 0.000 1.225 52 I CB 1.349 39.416 38.000 0.111 0.000 1.366 52 I HN 0.515 nan 8.210 nan 0.000 0.466 53 A N 6.083 128.940 122.820 0.061 0.000 2.610 53 A HA -0.207 4.112 4.320 -0.000 0.000 0.299 53 A C 0.946 178.552 177.584 0.037 0.000 1.487 53 A CA 0.503 52.562 52.037 0.037 0.000 0.743 53 A CB -1.463 17.551 19.000 0.023 0.000 1.070 53 A HN 0.810 nan 8.150 nan 0.000 0.439 54 K N -1.041 119.385 120.400 0.044 0.000 2.914 54 K HA -0.218 4.101 4.320 -0.000 0.000 0.253 54 K C -0.245 176.378 176.600 0.038 0.000 0.986 54 K CA 1.760 58.070 56.287 0.039 0.000 0.730 54 K CB -1.622 30.894 32.500 0.028 0.000 1.228 54 K HN 0.926 nan 8.250 nan 0.000 0.483 55 D N -0.790 119.636 120.400 0.044 0.000 2.879 55 D HA 0.175 4.814 4.640 -0.000 0.000 0.236 55 D C -1.893 174.433 176.300 0.044 0.000 1.171 55 D CA -1.517 52.506 54.000 0.039 0.000 0.868 55 D CB 2.321 43.141 40.800 0.034 0.000 1.598 55 D HN -0.185 nan 8.370 nan 0.000 0.497 56 P HA -0.007 nan 4.420 nan 0.000 0.231 56 P C 0.044 177.360 177.300 0.026 0.000 1.168 56 P CA 0.663 63.780 63.100 0.029 0.000 0.779 56 P CB 1.231 32.946 31.700 0.025 0.000 0.844 57 Q N -0.505 119.322 119.800 0.045 0.000 2.576 57 Q HA 0.713 5.053 4.340 -0.000 0.000 0.249 57 Q C -0.059 176.009 176.000 0.114 0.000 1.041 57 Q CA -0.998 54.850 55.803 0.076 0.000 0.928 57 Q CB 1.564 30.345 28.738 0.071 0.000 1.302 57 Q HN -0.046 nan 8.270 nan 0.000 0.504 58 G N 0.111 109.031 108.800 0.200 0.000 2.717 58 G HA2 0.266 4.225 3.960 -0.000 0.000 0.300 58 G HA3 0.266 4.225 3.960 -0.000 0.000 0.300 58 G C -2.365 172.715 174.900 0.300 0.000 1.424 58 G CA -0.602 44.600 45.100 0.171 0.000 1.033 58 G HN 0.487 nan 8.290 nan 0.000 0.577 59 Y N 2.928 123.255 120.300 0.044 0.000 2.477 59 Y HA 0.623 5.173 4.550 -0.000 0.000 0.349 59 Y C -0.503 175.433 175.900 0.060 0.000 0.977 59 Y CA -0.671 57.497 58.100 0.114 0.000 1.214 59 Y CB 0.184 38.672 38.460 0.047 0.000 1.124 59 Y HN 0.351 nan 8.280 nan 0.000 0.521 60 F N 4.885 124.837 119.950 0.004 0.000 2.380 60 F HA 0.382 4.909 4.527 -0.000 0.000 0.321 60 F C -0.218 175.640 175.800 0.096 0.000 1.103 60 F CA -0.442 57.598 58.000 0.067 0.000 1.067 60 F CB 0.688 39.690 39.000 0.004 0.000 1.265 60 F HN 0.354 nan 8.300 nan 0.000 0.517 61 L N -0.445 120.962 121.223 0.307 0.000 2.801 61 L HA 0.581 4.921 4.340 -0.000 0.000 0.221 61 L C -1.656 175.300 176.870 0.145 0.000 1.895 61 L CA -0.765 54.176 54.840 0.169 0.000 2.760 61 L CB 0.169 42.339 42.059 0.185 0.000 2.629 61 L HN 0.680 nan 8.230 nan 0.000 0.670 62 W N -0.428 120.671 121.300 -0.336 0.000 3.814 62 W HA 0.266 4.926 4.660 -0.000 0.000 0.294 62 W C -2.371 173.762 176.519 -0.643 0.000 0.951 62 W CA -0.937 56.226 57.345 -0.302 0.000 1.034 62 W CB -0.611 28.741 29.460 -0.180 0.000 1.051 62 W HN 0.189 nan 8.180 nan 0.000 0.553 63 Y N 4.729 124.434 120.300 -0.992 0.000 2.298 63 Y HA 0.268 4.818 4.550 -0.000 0.000 0.322 63 Y C 0.053 175.361 175.900 -0.987 0.000 1.138 63 Y CA -1.013 56.626 58.100 -0.769 0.000 1.127 63 Y CB 1.962 40.237 38.460 -0.309 0.000 1.178 63 Y HN 0.317 nan 8.280 nan 0.000 0.428 64 Q N 4.465 123.755 119.800 -0.851 0.000 2.361 64 Q HA 0.535 4.875 4.340 -0.000 0.000 0.250 64 Q C -0.527 175.427 176.000 -0.077 0.000 1.023 64 Q CA -0.342 55.230 55.803 -0.385 0.000 0.915 64 Q CB 0.916 29.679 28.738 0.042 0.000 1.238 64 Q HN 0.722 nan 8.270 nan 0.000 0.451 65 V N 1.041 120.938 119.914 -0.029 0.000 3.285 65 V HA 0.755 4.875 4.120 -0.000 0.000 0.302 65 V C -1.079 175.064 176.094 0.081 0.000 1.247 65 V CA -0.745 61.575 62.300 0.033 0.000 1.035 65 V CB 2.026 33.861 31.823 0.019 0.000 1.223 65 V HN 0.817 nan 8.190 nan 0.000 0.475 66 E N 0.898 121.154 120.200 0.093 0.000 2.304 66 E HA 0.710 5.060 4.350 -0.000 0.000 0.277 66 E C -1.073 175.600 176.600 0.121 0.000 0.898 66 E CA -0.807 55.662 56.400 0.115 0.000 0.764 66 E CB 2.027 31.765 29.700 0.063 0.000 1.216 66 E HN 1.121 nan 8.360 nan 0.000 0.419 67 M N 1.625 121.330 119.600 0.175 0.000 2.949 67 M HA 0.573 5.052 4.480 -0.000 0.000 0.270 67 M C -2.897 173.481 176.300 0.129 0.000 1.221 67 M CA -1.947 53.422 55.300 0.115 0.000 0.818 67 M CB 2.045 34.687 32.600 0.071 0.000 1.635 67 M HN 0.155 nan 8.290 nan 0.000 0.492 68 P HA -0.023 nan 4.420 nan 0.000 0.266 68 P C -0.063 177.284 177.300 0.078 0.000 1.193 68 P CA 0.454 63.597 63.100 0.071 0.000 0.770 68 P CB 0.319 32.045 31.700 0.043 0.000 0.836 69 E N 3.109 123.367 120.200 0.096 0.000 2.152 69 E HA -0.186 4.163 4.350 -0.000 0.000 0.192 69 E C 0.983 177.601 176.600 0.030 0.000 0.983 69 E CA 1.378 57.840 56.400 0.102 0.000 0.818 69 E CB -1.013 28.762 29.700 0.125 0.000 0.758 69 E HN 0.546 nan 8.360 nan 0.000 0.467 70 D N 1.354 121.772 120.400 0.029 0.000 2.269 70 D HA -0.156 4.484 4.640 -0.000 0.000 0.208 70 D C 1.368 177.677 176.300 0.015 0.000 0.963 70 D CA 0.453 54.464 54.000 0.017 0.000 0.864 70 D CB -0.332 40.480 40.800 0.020 0.000 0.936 70 D HN 0.181 nan 8.370 nan 0.000 0.505 71 R N 0.651 121.164 120.500 0.022 0.000 2.466 71 R HA 0.164 4.504 4.340 -0.000 0.000 0.279 71 R C 1.898 178.205 176.300 0.011 0.000 0.976 71 R CA -0.106 56.038 56.100 0.073 0.000 1.081 71 R CB 0.742 31.124 30.300 0.135 0.000 1.215 71 R HN 0.078 nan 8.270 nan 0.000 0.546 72 V N 1.162 121.011 119.914 -0.110 0.000 2.283 72 V HA -0.234 3.886 4.120 -0.000 0.000 0.243 72 V C 1.599 177.575 176.094 -0.196 0.000 1.039 72 V CA 1.736 63.888 62.300 -0.247 0.000 1.016 72 V CB -0.140 31.419 31.823 -0.441 0.000 0.650 72 V HN 0.346 nan 8.190 nan 0.000 0.449 73 N N 0.350 118.972 118.700 -0.130 0.000 2.000 73 N HA -0.239 4.501 4.740 -0.000 0.000 0.198 73 N C 1.666 177.114 175.510 -0.103 0.000 1.057 73 N CA 2.171 55.163 53.050 -0.097 0.000 0.858 73 N CB -0.814 37.643 38.487 -0.051 0.000 1.057 73 N HN 0.557 nan 8.380 nan 0.000 0.423 74 D N 1.471 121.842 120.400 -0.048 0.000 2.149 74 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 74 D C 2.126 178.276 176.300 -0.250 0.000 1.001 74 D CA 0.679 54.668 54.000 -0.018 0.000 0.849 74 D CB -0.288 40.622 40.800 0.182 0.000 0.939 74 D HN 0.213 nan 8.370 nan 0.000 0.449 75 L N 0.906 121.815 121.223 -0.523 0.000 1.955 75 L HA -0.222 4.117 4.340 -0.000 0.000 0.213 75 L C 2.454 179.010 176.870 -0.523 0.000 1.072 75 L CA 1.989 56.208 54.840 -1.035 0.000 0.755 75 L CB -0.438 41.128 42.059 -0.821 0.000 0.888 75 L HN -0.021 nan 8.230 nan 0.000 0.432 76 A N -0.173 122.450 122.820 -0.327 0.000 2.104 76 A HA -0.317 4.003 4.320 -0.000 0.000 0.223 76 A C 2.342 179.823 177.584 -0.172 0.000 1.164 76 A CA 2.171 54.082 52.037 -0.210 0.000 0.659 76 A CB -0.833 18.075 19.000 -0.154 0.000 0.808 76 A HN 0.655 nan 8.150 nan 0.000 0.465 77 R N -0.575 119.816 120.500 -0.182 0.000 2.082 77 R HA -0.141 4.199 4.340 -0.000 0.000 0.218 77 R C 2.046 178.266 176.300 -0.133 0.000 1.171 77 R CA 1.501 57.529 56.100 -0.121 0.000 0.914 77 R CB -0.610 29.639 30.300 -0.085 0.000 0.806 77 R HN 0.381 nan 8.270 nan 0.000 0.453 78 E N 0.655 120.762 120.200 -0.154 0.000 2.301 78 E HA -0.278 4.071 4.350 -0.000 0.000 0.224 78 E C 1.960 178.491 176.600 -0.115 0.000 1.092 78 E CA 2.353 58.684 56.400 -0.116 0.000 0.913 78 E CB -0.500 29.112 29.700 -0.147 0.000 0.776 78 E HN 0.459 nan 8.360 nan 0.000 0.465 79 L N -0.106 121.018 121.223 -0.166 0.000 1.956 79 L HA -0.254 4.086 4.340 -0.000 0.000 0.216 79 L C 2.409 179.232 176.870 -0.080 0.000 1.073 79 L CA 2.309 57.076 54.840 -0.123 0.000 0.762 79 L CB -0.792 41.187 42.059 -0.134 0.000 0.889 79 L HN 0.315 nan 8.230 nan 0.000 0.433 80 R N 0.492 120.947 120.500 -0.074 0.000 2.343 80 R HA 0.035 4.374 4.340 -0.000 0.000 0.202 80 R C 1.245 177.520 176.300 -0.041 0.000 1.023 80 R CA 0.406 56.475 56.100 -0.052 0.000 1.084 80 R CB -0.551 29.722 30.300 -0.046 0.000 0.956 80 R HN 0.462 nan 8.270 nan 0.000 0.478 81 I N 1.332 121.877 120.570 -0.041 0.000 3.686 81 I HA 0.026 4.196 4.170 -0.000 0.000 0.308 81 I C 0.179 176.282 176.117 -0.024 0.000 1.254 81 I CA 0.184 61.467 61.300 -0.028 0.000 1.175 81 I CB -0.144 37.843 38.000 -0.021 0.000 1.009 81 I HN 0.001 nan 8.210 nan 0.000 0.459 82 R N 0.977 121.460 120.500 -0.029 0.000 2.445 82 R HA 0.231 4.571 4.340 -0.000 0.000 0.308 82 R C 0.461 176.745 176.300 -0.026 0.000 0.961 82 R CA -0.409 55.675 56.100 -0.027 0.000 0.862 82 R CB 1.416 31.697 30.300 -0.032 0.000 1.144 82 R HN 0.067 nan 8.270 nan 0.000 0.447 83 D N 1.518 121.905 120.400 -0.022 0.000 2.081 83 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 83 D C 0.845 177.130 176.300 -0.024 0.000 0.986 83 D CA 1.315 55.303 54.000 -0.020 0.000 0.837 83 D CB 0.273 41.064 40.800 -0.016 0.000 0.985 83 D HN 0.390 nan 8.370 nan 0.000 0.448 84 N N 0.551 119.234 118.700 -0.027 0.000 2.396 84 N HA -0.114 4.626 4.740 -0.000 0.000 0.191 84 N C 0.302 175.788 175.510 -0.039 0.000 1.015 84 N CA 0.166 53.197 53.050 -0.032 0.000 0.893 84 N CB -0.195 38.269 38.487 -0.038 0.000 0.956 84 N HN 0.037 nan 8.380 nan 0.000 0.445 85 V N 2.093 121.983 119.914 -0.039 0.000 2.326 85 V HA 0.092 4.212 4.120 -0.000 0.000 0.249 85 V C 1.347 177.413 176.094 -0.046 0.000 1.114 85 V CA -0.011 62.263 62.300 -0.044 0.000 1.028 85 V CB 0.189 31.988 31.823 -0.041 0.000 1.170 85 V HN 0.151 nan 8.190 nan 0.000 0.494 86 R N 2.803 123.268 120.500 -0.058 0.000 2.189 86 R HA 0.126 4.466 4.340 -0.000 0.000 0.218 86 R C 0.654 176.921 176.300 -0.055 0.000 1.074 86 R CA 0.708 56.776 56.100 -0.053 0.000 0.991 86 R CB 0.201 30.462 30.300 -0.065 0.000 0.883 86 R HN 0.463 nan 8.270 nan 0.000 0.457 87 R N -0.614 119.839 120.500 -0.078 0.000 2.692 87 R HA 0.479 4.819 4.340 -0.000 0.000 0.269 87 R C -1.553 174.720 176.300 -0.045 0.000 1.030 87 R CA -0.663 55.403 56.100 -0.056 0.000 0.882 87 R CB 2.476 32.732 30.300 -0.074 0.000 1.250 87 R HN -0.166 nan 8.270 nan 0.000 0.465 88 V N 1.554 121.459 119.914 -0.015 0.000 3.167 88 V HA 0.586 4.706 4.120 -0.000 0.000 0.293 88 V C -0.979 175.122 176.094 0.011 0.000 1.379 88 V CA -0.840 61.456 62.300 -0.007 0.000 1.019 88 V CB 2.759 34.564 31.823 -0.030 0.000 1.115 88 V HN 0.827 nan 8.190 nan 0.000 0.442 89 M N 3.419 123.030 119.600 0.018 0.000 2.480 89 M HA 0.438 4.918 4.480 -0.000 0.000 0.186 89 M C -2.073 174.242 176.300 0.025 0.000 0.948 89 M CA -0.173 55.145 55.300 0.029 0.000 0.857 89 M CB 1.284 33.923 32.600 0.065 0.000 2.723 89 M HN 0.462 nan 8.290 nan 0.000 0.410 90 V N 4.119 124.032 119.914 -0.002 0.000 2.881 90 V HA 0.626 4.746 4.120 -0.000 0.000 0.303 90 V C -0.089 176.042 176.094 0.062 0.000 1.070 90 V CA -0.402 61.897 62.300 -0.001 0.000 1.074 90 V CB 1.453 33.228 31.823 -0.079 0.000 1.012 90 V HN 0.645 nan 8.190 nan 0.000 0.482 91 V N 2.950 122.940 119.914 0.127 0.000 2.808 91 V HA 0.345 4.465 4.120 -0.000 0.000 0.308 91 V C -0.175 176.066 176.094 0.246 0.000 1.099 91 V CA -1.155 61.240 62.300 0.158 0.000 0.920 91 V CB 2.030 33.930 31.823 0.128 0.000 1.014 91 V HN 0.866 nan 8.190 nan 0.000 0.425 92 K N 2.652 123.181 120.400 0.216 0.000 2.121 92 K HA 0.234 4.553 4.320 -0.000 0.000 0.235 92 K C 0.306 176.882 176.600 -0.040 0.000 1.200 92 K CA 0.004 56.339 56.287 0.080 0.000 1.115 92 K CB -0.181 32.372 32.500 0.089 0.000 1.474 92 K HN 0.786 nan 8.250 nan 0.000 0.295 93 S N 3.366 119.039 115.700 -0.045 0.000 4.045 93 S HA -0.194 4.275 4.470 -0.000 0.000 0.485 93 S C -0.471 174.119 174.600 -0.018 0.000 1.097 93 S CA 0.606 58.803 58.200 -0.006 0.000 0.930 93 S CB -0.240 62.948 63.200 -0.021 0.000 0.685 93 S HN 0.567 nan 8.310 nan 0.000 0.484 94 Q N 1.952 121.769 119.800 0.028 0.000 2.333 94 Q HA 0.395 4.735 4.340 -0.000 0.000 0.268 94 Q C -0.778 175.253 176.000 0.051 0.000 1.007 94 Q CA -0.698 55.122 55.803 0.028 0.000 0.810 94 Q CB 1.448 30.206 28.738 0.033 0.000 1.264 94 Q HN 0.546 nan 8.270 nan 0.000 0.452 95 E N 3.683 123.910 120.200 0.046 0.000 2.606 95 E HA 0.011 4.361 4.350 -0.000 0.000 0.248 95 E C -1.994 174.657 176.600 0.084 0.000 1.005 95 E CA -1.109 55.324 56.400 0.056 0.000 0.946 95 E CB -0.174 29.553 29.700 0.045 0.000 0.928 95 E HN 0.361 nan 8.360 nan 0.000 0.494 96 P HA -0.159 nan 4.420 nan 0.000 0.261 96 P C -1.085 176.293 177.300 0.130 0.000 1.158 96 P CA 0.672 63.828 63.100 0.093 0.000 0.758 96 P CB 0.204 31.932 31.700 0.047 0.000 0.763 97 F N 4.441 124.393 119.950 0.003 0.000 2.375 97 F HA 0.381 4.908 4.527 -0.000 0.000 0.361 97 F C -0.557 175.243 175.800 -0.001 0.000 1.117 97 F CA -0.823 57.178 58.000 0.001 0.000 1.037 97 F CB 0.445 39.447 39.000 0.004 0.000 1.192 97 F HN 0.050 nan 8.300 nan 0.000 0.452 98 L N 5.358 126.415 121.223 -0.278 0.000 2.387 98 L HA 0.868 5.207 4.340 -0.000 0.000 0.266 98 L C 0.150 176.897 176.870 -0.205 0.000 1.059 98 L CA -0.517 54.225 54.840 -0.164 0.000 0.801 98 L CB 0.956 42.931 42.059 -0.141 0.000 1.223 98 L HN 0.638 nan 8.230 nan 0.000 0.456 99 A N 0.025 122.803 122.820 -0.071 0.000 2.389 99 A HA 0.592 4.912 4.320 -0.000 0.000 0.293 99 A C -0.117 177.444 177.584 -0.039 0.000 1.186 99 A CA -0.707 51.310 52.037 -0.033 0.000 0.828 99 A CB 0.588 19.610 19.000 0.037 0.000 1.369 99 A HN 0.856 nan 8.150 nan 0.000 0.446 100 N N -0.831 117.856 118.700 -0.022 0.000 2.738 100 N HA -0.151 4.588 4.740 -0.000 0.000 0.249 100 N C 0.543 176.030 175.510 -0.038 0.000 1.047 100 N CA -0.073 52.963 53.050 -0.023 0.000 0.707 100 N CB -1.186 37.290 38.487 -0.019 0.000 0.937 100 N HN 1.427 nan 8.380 nan 0.000 0.545 101 A N 0.000 122.790 122.820 -0.050 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 101 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486