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 3gsd_1_F DATA FIRST_RESID 15 DATA SEQUENCE YSNAIVVLCT APDEASAQNL AAQVLGEKLA ACVTLLPGAT SLYYWEGKLE DATA SEQUENCE QEYEVQLLFK SNTDHQQALL TYIKQHHPYQ TPELLVLPVR DGDKDYLSWL DATA SEQUENCE NASLL 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 15 Y C 0.000 175.918 175.900 0.030 0.000 1.272 15 Y CA 0.000 58.116 58.100 0.026 0.000 1.940 15 Y CB 0.000 38.475 38.460 0.025 0.000 1.050 16 S N 1.040 116.816 115.700 0.126 0.000 2.641 16 S HA 0.198 4.667 4.470 -0.002 0.000 0.261 16 S C 0.743 175.414 174.600 0.118 0.000 1.257 16 S CA 0.046 58.304 58.200 0.097 0.000 0.983 16 S CB 0.686 63.925 63.200 0.065 0.000 0.990 16 S HN 0.752 nan 8.310 nan 0.000 0.572 17 N N 0.228 118.982 118.700 0.089 0.000 2.336 17 N HA 0.146 4.885 4.740 -0.002 0.000 0.189 17 N C 0.305 175.866 175.510 0.085 0.000 1.113 17 N CA 0.168 53.268 53.050 0.083 0.000 0.858 17 N CB -0.717 37.804 38.487 0.058 0.000 0.970 17 N HN 0.746 nan 8.380 nan 0.000 0.471 18 A N 1.147 124.023 122.820 0.092 0.000 2.386 18 A HA 0.576 4.895 4.320 -0.002 0.000 0.248 18 A C 0.396 178.044 177.584 0.107 0.000 1.082 18 A CA -0.564 51.533 52.037 0.100 0.000 0.789 18 A CB 0.042 19.118 19.000 0.126 0.000 1.025 18 A HN 0.500 nan 8.150 nan 0.000 0.490 19 I N -1.850 118.786 120.570 0.109 0.000 2.994 19 I HA 0.737 4.906 4.170 -0.002 0.000 0.306 19 I C -1.262 174.928 176.117 0.122 0.000 1.195 19 I CA -1.139 60.227 61.300 0.110 0.000 1.001 19 I CB 2.288 40.347 38.000 0.098 0.000 1.244 19 I HN 0.247 nan 8.210 nan 0.000 0.437 20 V N 4.400 124.385 119.914 0.119 0.000 2.443 20 V HA 0.401 4.520 4.120 -0.002 0.000 0.293 20 V C -0.178 175.999 176.094 0.139 0.000 1.021 20 V CA -0.617 61.763 62.300 0.132 0.000 0.848 20 V CB 1.695 33.582 31.823 0.108 0.000 0.998 20 V HN 0.548 nan 8.190 nan 0.000 0.424 21 V N 6.477 126.504 119.914 0.189 0.000 2.370 21 V HA 0.431 4.550 4.120 -0.002 0.000 0.279 21 V C 0.079 176.320 176.094 0.246 0.000 1.029 21 V CA -0.476 61.935 62.300 0.186 0.000 0.870 21 V CB 1.501 33.413 31.823 0.149 0.000 0.984 21 V HN 0.622 nan 8.190 nan 0.000 0.451 22 L N 4.692 126.018 121.223 0.172 0.000 2.326 22 L HA 0.622 4.961 4.340 -0.002 0.000 0.278 22 L C -0.081 176.900 176.870 0.185 0.000 1.092 22 L CA 0.008 54.949 54.840 0.168 0.000 0.810 22 L CB 1.266 43.391 42.059 0.111 0.000 1.153 22 L HN 0.765 nan 8.230 nan 0.000 0.439 23 C N 2.098 121.535 119.300 0.227 0.000 3.239 23 C HA 0.777 5.236 4.460 -0.002 0.000 0.317 23 C C -0.113 175.009 174.990 0.219 0.000 1.310 23 C CA -0.198 58.961 59.018 0.235 0.000 1.371 23 C CB 1.961 29.926 27.740 0.375 0.000 1.714 23 C HN 0.958 nan 8.230 nan 0.000 0.473 24 T N 1.556 116.244 114.554 0.223 0.000 2.907 24 T HA 0.899 5.248 4.350 -0.002 0.000 0.292 24 T C -0.537 174.308 174.700 0.242 0.000 1.043 24 T CA -0.143 62.084 62.100 0.210 0.000 1.003 24 T CB 1.770 70.753 68.868 0.192 0.000 1.084 24 T HN 1.865 nan 8.240 nan 0.000 0.483 25 A N 2.210 125.091 122.820 0.101 0.000 2.469 25 A HA 0.858 5.177 4.320 -0.002 0.000 0.299 25 A C -2.185 175.373 177.584 -0.043 0.000 1.098 25 A CA -2.070 49.893 52.037 -0.124 0.000 0.737 25 A CB 1.368 20.266 19.000 -0.170 0.000 1.312 25 A HN 0.600 nan 8.150 nan 0.000 0.414 26 P HA 0.009 nan 4.420 nan 0.000 0.221 26 P C -0.291 177.043 177.300 0.056 0.000 1.150 26 P CA 1.617 64.766 63.100 0.081 0.000 0.800 26 P CB -0.104 31.646 31.700 0.084 0.000 0.787 27 D N -3.046 117.347 120.400 -0.011 0.000 2.665 27 D HA 0.112 4.751 4.640 -0.002 0.000 0.287 27 D C 0.614 176.895 176.300 -0.032 0.000 1.266 27 D CA -0.812 53.183 54.000 -0.007 0.000 0.830 27 D CB 0.231 41.027 40.800 -0.007 0.000 1.356 27 D HN -0.257 nan 8.370 nan 0.000 0.437 28 E N -0.315 119.868 120.200 -0.029 0.000 2.106 28 E HA -0.109 4.240 4.350 -0.002 0.000 0.192 28 E C 1.884 178.460 176.600 -0.040 0.000 0.984 28 E CA 1.255 57.634 56.400 -0.035 0.000 0.806 28 E CB -0.140 29.540 29.700 -0.033 0.000 0.750 28 E HN 0.507 nan 8.360 nan 0.000 0.458 29 A N 1.630 124.427 122.820 -0.038 0.000 1.858 29 A HA -0.233 4.086 4.320 -0.002 0.000 0.216 29 A C 2.389 179.944 177.584 -0.048 0.000 1.190 29 A CA 2.200 54.215 52.037 -0.036 0.000 0.617 29 A CB -0.762 18.220 19.000 -0.030 0.000 0.827 29 A HN 0.347 nan 8.150 nan 0.000 0.443 30 S N 0.064 115.721 115.700 -0.071 0.000 2.402 30 S HA 0.081 4.551 4.470 -0.002 0.000 0.229 30 S C 2.058 176.592 174.600 -0.111 0.000 1.021 30 S CA 1.296 59.431 58.200 -0.108 0.000 0.974 30 S CB -0.624 62.472 63.200 -0.172 0.000 0.800 30 S HN 0.895 nan 8.310 nan 0.000 0.484 31 A N 1.730 124.494 122.820 -0.093 0.000 1.898 31 A HA -0.089 4.230 4.320 -0.002 0.000 0.216 31 A C 2.351 179.909 177.584 -0.043 0.000 1.181 31 A CA 1.469 53.465 52.037 -0.068 0.000 0.620 31 A CB -0.808 18.157 19.000 -0.057 0.000 0.819 31 A HN 0.631 nan 8.150 nan 0.000 0.442 32 Q N -0.305 119.470 119.800 -0.040 0.000 2.084 32 Q HA -0.160 4.180 4.340 -0.002 0.000 0.202 32 Q C 1.909 177.903 176.000 -0.010 0.000 0.978 32 Q CA 1.448 57.234 55.803 -0.029 0.000 0.844 32 Q CB -0.222 28.500 28.738 -0.027 0.000 0.898 32 Q HN 0.614 nan 8.270 nan 0.000 0.426 33 N N 0.766 119.461 118.700 -0.010 0.000 2.069 33 N HA -0.162 4.577 4.740 -0.002 0.000 0.191 33 N C 1.707 177.241 175.510 0.040 0.000 1.031 33 N CA 0.877 53.932 53.050 0.008 0.000 0.852 33 N CB -0.363 38.123 38.487 -0.002 0.000 1.018 33 N HN 0.137 nan 8.380 nan 0.000 0.423 34 L N 1.045 122.295 121.223 0.046 0.000 2.046 34 L HA -0.022 4.317 4.340 -0.002 0.000 0.208 34 L C 2.077 179.057 176.870 0.184 0.000 1.077 34 L CA 1.647 56.564 54.840 0.127 0.000 0.747 34 L CB -0.989 41.146 42.059 0.127 0.000 0.896 34 L HN 0.140 nan 8.230 nan 0.000 0.432 35 A N -0.339 122.553 122.820 0.121 0.000 1.883 35 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 35 A C 2.475 180.095 177.584 0.060 0.000 1.186 35 A CA 2.062 54.150 52.037 0.086 0.000 0.624 35 A CB -1.304 17.667 19.000 -0.048 0.000 0.822 35 A HN 0.599 nan 8.150 nan 0.000 0.444 36 A N -0.790 122.049 122.820 0.031 0.000 1.908 36 A HA -0.241 4.078 4.320 -0.002 0.000 0.218 36 A C 2.146 179.729 177.584 -0.001 0.000 1.181 36 A CA 1.785 53.828 52.037 0.011 0.000 0.627 36 A CB -0.621 18.384 19.000 0.008 0.000 0.818 36 A HN 0.676 nan 8.150 nan 0.000 0.445 37 Q N -0.652 119.160 119.800 0.021 0.000 2.050 37 Q HA -0.116 4.223 4.340 -0.002 0.000 0.202 37 Q C 2.185 178.075 176.000 -0.184 0.000 0.980 37 Q CA 1.649 57.445 55.803 -0.012 0.000 0.840 37 Q CB -0.394 28.413 28.738 0.115 0.000 0.898 37 Q HN 0.473 nan 8.270 nan 0.000 0.424 38 V N 0.915 120.753 119.914 -0.127 0.000 2.332 38 V HA -0.265 3.854 4.120 -0.002 0.000 0.248 38 V C 2.110 178.093 176.094 -0.184 0.000 1.055 38 V CA 1.479 63.635 62.300 -0.240 0.000 1.038 38 V CB -0.431 31.435 31.823 0.071 0.000 0.651 38 V HN 0.261 nan 8.190 nan 0.000 0.450 39 L N 0.843 122.020 121.223 -0.077 0.000 2.056 39 L HA -0.019 4.320 4.340 -0.002 0.000 0.207 39 L C 2.611 179.414 176.870 -0.113 0.000 1.078 39 L CA 2.271 57.064 54.840 -0.078 0.000 0.749 39 L CB -1.671 40.370 42.059 -0.030 0.000 0.901 39 L HN 0.349 nan 8.230 nan 0.000 0.433 40 G N -1.108 107.627 108.800 -0.110 0.000 2.432 40 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.219 40 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.219 40 G C 1.419 176.233 174.900 -0.143 0.000 1.135 40 G CA 0.302 45.341 45.100 -0.102 0.000 0.767 40 G HN 0.358 nan 8.290 nan 0.000 0.550 41 E N 0.393 120.454 120.200 -0.232 0.000 2.502 41 E HA 0.029 4.378 4.350 -0.002 0.000 0.194 41 E C 0.506 176.971 176.600 -0.224 0.000 1.062 41 E CA 0.063 56.302 56.400 -0.269 0.000 0.867 41 E CB -0.009 29.377 29.700 -0.524 0.000 0.888 41 E HN 0.432 nan 8.360 nan 0.000 0.510 42 K N 0.111 120.385 120.400 -0.210 0.000 3.096 42 K HA -0.182 4.137 4.320 -0.002 0.000 0.266 42 K C 0.643 177.076 176.600 -0.279 0.000 1.043 42 K CA 0.145 56.296 56.287 -0.227 0.000 0.758 42 K CB -1.636 30.739 32.500 -0.208 0.000 1.260 42 K HN 0.171 nan 8.250 nan 0.000 0.481 43 L N -0.934 120.144 121.223 -0.243 0.000 2.616 43 L HA 0.269 4.608 4.340 -0.002 0.000 0.229 43 L C 0.710 177.500 176.870 -0.134 0.000 1.110 43 L CA 0.214 54.936 54.840 -0.197 0.000 0.884 43 L CB 0.516 42.454 42.059 -0.202 0.000 1.115 43 L HN 0.371 nan 8.230 nan 0.000 0.481 44 A N -1.182 121.568 122.820 -0.117 0.000 2.606 44 A HA 0.738 5.057 4.320 -0.002 0.000 0.293 44 A C 0.147 177.660 177.584 -0.117 0.000 1.082 44 A CA 0.131 52.145 52.037 -0.038 0.000 0.685 44 A CB 1.200 20.305 19.000 0.174 0.000 1.284 44 A HN -0.041 nan 8.150 nan 0.000 0.408 45 A N -0.503 122.229 122.820 -0.146 0.000 1.997 45 A HA 0.460 4.780 4.320 -0.002 0.000 0.212 45 A C 0.860 178.424 177.584 -0.034 0.000 1.178 45 A CA 1.209 53.068 52.037 -0.297 0.000 0.698 45 A CB -0.480 18.160 19.000 -0.601 0.000 0.842 45 A HN 1.954 nan 8.150 nan 0.000 0.458 46 C N -0.770 118.586 119.300 0.093 0.000 2.891 46 C HA 0.621 5.080 4.460 -0.002 0.000 0.342 46 C C -1.630 173.397 174.990 0.061 0.000 1.126 46 C CA -0.598 58.519 59.018 0.165 0.000 1.322 46 C CB 1.022 28.954 27.740 0.321 0.000 1.763 46 C HN 0.275 nan 8.230 nan 0.000 0.491 47 V N 5.126 125.023 119.914 -0.028 0.000 2.483 47 V HA 0.557 4.676 4.120 -0.002 0.000 0.297 47 V C 0.143 176.134 176.094 -0.172 0.000 1.027 47 V CA -0.150 62.018 62.300 -0.221 0.000 0.855 47 V CB 1.913 33.508 31.823 -0.379 0.000 0.995 47 V HN 0.939 nan 8.190 nan 0.000 0.424 48 T N 6.317 120.768 114.554 -0.172 0.000 2.794 48 T HA 0.682 5.031 4.350 -0.002 0.000 0.280 48 T C -0.603 174.020 174.700 -0.129 0.000 0.987 48 T CA -0.374 61.661 62.100 -0.107 0.000 0.993 48 T CB 1.227 70.064 68.868 -0.052 0.000 0.939 48 T HN 0.218 nan 8.240 nan 0.000 0.449 49 L N 3.785 124.951 121.223 -0.095 0.000 2.307 49 L HA 0.524 4.864 4.340 -0.002 0.000 0.284 49 L C -0.315 176.530 176.870 -0.041 0.000 1.023 49 L CA -0.307 54.488 54.840 -0.075 0.000 0.810 49 L CB 1.198 43.215 42.059 -0.070 0.000 1.231 49 L HN 0.558 nan 8.230 nan 0.000 0.423 50 L N 5.879 127.089 121.223 -0.022 0.000 2.387 50 L HA 0.438 4.777 4.340 -0.002 0.000 0.259 50 L C -2.139 174.735 176.870 0.007 0.000 1.050 50 L CA -1.512 53.326 54.840 -0.005 0.000 0.922 50 L CB 0.970 43.033 42.059 0.007 0.000 1.280 50 L HN 0.401 nan 8.230 nan 0.000 0.449 51 P HA 0.190 nan 4.420 nan 0.000 0.276 51 P C 0.773 178.080 177.300 0.011 0.000 1.261 51 P CA 0.176 63.277 63.100 0.002 0.000 0.800 51 P CB 1.196 32.885 31.700 -0.018 0.000 1.066 52 G N -1.046 107.761 108.800 0.013 0.000 2.143 52 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.248 52 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.248 52 G C 0.390 175.356 174.900 0.110 0.000 0.991 52 G CA 0.130 45.238 45.100 0.014 0.000 0.689 52 G HN 0.853 nan 8.290 nan 0.000 0.522 53 A N -0.696 122.201 122.820 0.129 0.000 2.287 53 A HA 0.816 5.135 4.320 -0.002 0.000 0.273 53 A C 0.544 178.251 177.584 0.204 0.000 1.091 53 A CA 0.828 52.948 52.037 0.139 0.000 0.817 53 A CB 0.808 19.870 19.000 0.103 0.000 1.069 53 A HN 0.767 nan 8.150 nan 0.000 0.492 54 T N 1.401 116.037 114.554 0.136 0.000 2.824 54 T HA 0.548 4.897 4.350 -0.002 0.000 0.282 54 T C -0.420 174.318 174.700 0.063 0.000 0.993 54 T CA -0.205 61.936 62.100 0.068 0.000 0.967 54 T CB 1.217 70.082 68.868 -0.005 0.000 0.960 54 T HN 0.539 nan 8.240 nan 0.000 0.441 55 S N 2.752 118.501 115.700 0.082 0.000 2.482 55 S HA 0.695 5.165 4.470 -0.002 0.000 0.303 55 S C -0.854 173.819 174.600 0.123 0.000 1.091 55 S CA -0.710 57.580 58.200 0.150 0.000 1.057 55 S CB 0.730 64.070 63.200 0.233 0.000 1.031 55 S HN 0.395 nan 8.310 nan 0.000 0.485 56 L N 3.877 125.157 121.223 0.095 0.000 2.346 56 L HA 0.767 5.106 4.340 -0.002 0.000 0.274 56 L C -0.781 176.136 176.870 0.078 0.000 1.007 56 L CA -0.522 54.271 54.840 -0.077 0.000 0.818 56 L CB 0.872 42.867 42.059 -0.105 0.000 1.284 56 L HN 0.802 nan 8.230 nan 0.000 0.424 57 Y N -0.106 120.148 120.300 -0.076 0.000 2.732 57 Y HA 0.537 5.086 4.550 -0.002 0.000 0.342 57 Y C -1.752 174.118 175.900 -0.050 0.000 1.203 57 Y CA -1.621 56.481 58.100 0.004 0.000 1.092 57 Y CB 0.487 38.984 38.460 0.062 0.000 1.345 57 Y HN 0.329 nan 8.280 nan 0.000 0.458 58 Y N 2.048 122.494 120.300 0.244 0.000 2.308 58 Y HA 0.313 4.862 4.550 -0.001 0.000 0.329 58 Y C -0.445 175.703 175.900 0.414 0.000 1.111 58 Y CA -0.309 57.905 58.100 0.190 0.000 1.179 58 Y CB 1.239 39.760 38.460 0.100 0.000 1.201 58 Y HN 0.716 nan 8.280 nan 0.000 0.483 59 W N 5.490 126.926 121.300 0.226 0.000 2.830 59 W HA 0.282 4.941 4.660 -0.002 0.000 0.335 59 W C -0.745 175.850 176.519 0.125 0.000 1.043 59 W CA -0.946 56.520 57.345 0.200 0.000 1.239 59 W CB 1.368 30.977 29.460 0.248 0.000 1.378 59 W HN 0.780 nan 8.180 nan 0.000 0.456 60 E N 3.203 123.179 120.200 -0.373 0.000 2.360 60 E HA -0.234 4.116 4.350 -0.002 0.000 0.238 60 E C 1.016 177.594 176.600 -0.037 0.000 1.186 60 E CA 1.100 57.352 56.400 -0.247 0.000 0.719 60 E CB -1.290 28.287 29.700 -0.205 0.000 1.236 60 E HN 0.986 nan 8.360 nan 0.000 0.386 61 G N -0.732 108.086 108.800 0.030 0.000 2.205 61 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.261 61 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.261 61 G C 0.122 175.159 174.900 0.230 0.000 0.980 61 G CA 0.762 45.917 45.100 0.091 0.000 0.632 61 G HN 0.123 nan 8.290 nan 0.000 0.533 62 K N -0.169 120.370 120.400 0.230 0.000 2.259 62 K HA 0.612 4.931 4.320 -0.002 0.000 0.252 62 K C -0.416 176.142 176.600 -0.070 0.000 0.936 62 K CA -1.252 55.119 56.287 0.140 0.000 0.810 62 K CB 2.214 34.749 32.500 0.059 0.000 1.143 62 K HN 0.235 nan 8.250 nan 0.000 0.427 63 L N 3.580 124.575 121.223 -0.381 0.000 2.385 63 L HA 0.108 4.447 4.340 -0.002 0.000 0.281 63 L C -0.095 176.481 176.870 -0.489 0.000 1.106 63 L CA 0.676 55.027 54.840 -0.814 0.000 0.856 63 L CB -0.033 41.556 42.059 -0.784 0.000 1.186 63 L HN 0.362 nan 8.230 nan 0.000 0.453 64 E N 4.478 124.315 120.200 -0.604 0.000 2.222 64 E HA 0.326 4.675 4.350 -0.002 0.000 0.272 64 E C -0.997 175.212 176.600 -0.651 0.000 0.982 64 E CA -0.401 55.631 56.400 -0.613 0.000 0.842 64 E CB 1.666 30.905 29.700 -0.769 0.000 1.144 64 E HN 0.599 nan 8.360 nan 0.000 0.397 65 Q N 2.004 121.548 119.800 -0.427 0.000 2.337 65 Q HA 0.221 4.560 4.340 -0.002 0.000 0.260 65 Q C -1.227 174.604 176.000 -0.281 0.000 0.982 65 Q CA -0.390 55.219 55.803 -0.323 0.000 0.734 65 Q CB 0.967 29.552 28.738 -0.256 0.000 1.272 65 Q HN 0.287 nan 8.270 nan 0.000 0.461 66 E N 2.407 122.489 120.200 -0.197 0.000 2.343 66 E HA 0.270 4.619 4.350 -0.002 0.000 0.270 66 E C -1.242 175.297 176.600 -0.101 0.000 0.895 66 E CA -0.733 55.582 56.400 -0.141 0.000 0.767 66 E CB 1.330 31.052 29.700 0.037 0.000 1.248 66 E HN 0.484 nan 8.360 nan 0.000 0.440 67 Y N 0.945 121.279 120.300 0.056 0.000 2.411 67 Y HA 0.223 4.772 4.550 -0.002 0.000 0.333 67 Y C 1.015 176.965 175.900 0.082 0.000 1.186 67 Y CA 0.524 58.658 58.100 0.057 0.000 1.381 67 Y CB 0.712 39.194 38.460 0.037 0.000 1.273 67 Y HN 0.277 nan 8.280 nan 0.000 0.546 68 E N 0.367 120.721 120.200 0.255 0.000 2.449 68 E HA 0.543 4.892 4.350 -0.002 0.000 0.278 68 E C -1.689 174.990 176.600 0.131 0.000 0.992 68 E CA -1.035 55.476 56.400 0.185 0.000 0.807 68 E CB 2.593 32.404 29.700 0.186 0.000 1.350 68 E HN 0.215 nan 8.360 nan 0.000 0.462 69 V N 1.837 121.807 119.914 0.093 0.000 2.398 69 V HA 0.208 4.327 4.120 -0.002 0.000 0.286 69 V C -0.377 175.757 176.094 0.067 0.000 1.026 69 V CA -0.595 61.739 62.300 0.056 0.000 0.868 69 V CB 1.446 33.279 31.823 0.017 0.000 0.982 69 V HN 0.536 nan 8.190 nan 0.000 0.443 70 Q N 4.146 123.980 119.800 0.057 0.000 2.274 70 Q HA 0.585 4.924 4.340 -0.002 0.000 0.256 70 Q C -1.376 174.642 176.000 0.030 0.000 0.927 70 Q CA -0.025 55.815 55.803 0.061 0.000 0.939 70 Q CB 1.270 30.043 28.738 0.058 0.000 1.201 70 Q HN 0.616 nan 8.270 nan 0.000 0.426 71 L N 4.061 125.310 121.223 0.043 0.000 2.331 71 L HA 0.519 4.858 4.340 -0.002 0.000 0.275 71 L C -1.097 175.765 176.870 -0.013 0.000 1.022 71 L CA -0.550 54.263 54.840 -0.044 0.000 0.812 71 L CB 1.516 43.519 42.059 -0.093 0.000 1.257 71 L HN 0.597 nan 8.230 nan 0.000 0.435 72 L N 3.228 124.384 121.223 -0.111 0.000 2.377 72 L HA 0.442 4.781 4.340 -0.002 0.000 0.270 72 L C -0.907 175.916 176.870 -0.078 0.000 0.991 72 L CA 0.083 54.916 54.840 -0.011 0.000 0.851 72 L CB 0.670 42.736 42.059 0.011 0.000 1.218 72 L HN 0.243 nan 8.230 nan 0.000 0.420 73 F N 2.521 122.506 119.950 0.060 0.000 2.421 73 F HA 0.376 4.902 4.527 -0.001 0.000 0.358 73 F C 0.750 176.587 175.800 0.063 0.000 1.115 73 F CA -0.421 57.612 58.000 0.055 0.000 1.160 73 F CB 0.748 39.778 39.000 0.049 0.000 1.123 73 F HN 0.255 nan 8.300 nan 0.000 0.508 74 K N 2.956 123.478 120.400 0.203 0.000 2.264 74 K HA 0.524 4.843 4.320 -0.002 0.000 0.277 74 K C -0.182 176.495 176.600 0.129 0.000 1.067 74 K CA -0.320 56.075 56.287 0.180 0.000 0.900 74 K CB 1.634 34.268 32.500 0.223 0.000 1.124 74 K HN 0.615 nan 8.250 nan 0.000 0.469 75 S N 2.055 117.820 115.700 0.109 0.000 2.973 75 S HA 0.461 4.930 4.470 -0.002 0.000 0.317 75 S C -1.748 172.886 174.600 0.057 0.000 1.196 75 S CA -0.787 57.441 58.200 0.047 0.000 0.894 75 S CB 0.758 63.995 63.200 0.062 0.000 1.292 75 S HN 0.771 nan 8.310 nan 0.000 0.614 76 N N -0.844 117.899 118.700 0.071 0.000 2.405 76 N HA 0.308 5.047 4.740 -0.002 0.000 0.285 76 N C 0.502 176.069 175.510 0.095 0.000 1.262 76 N CA 0.067 53.169 53.050 0.088 0.000 0.773 76 N CB 0.274 38.809 38.487 0.081 0.000 1.490 76 N HN 0.560 nan 8.380 nan 0.000 0.486 77 T N -3.198 111.397 114.554 0.068 0.000 2.881 77 T HA -0.155 4.194 4.350 -0.002 0.000 0.270 77 T C 0.389 175.090 174.700 0.002 0.000 1.068 77 T CA 1.653 63.777 62.100 0.040 0.000 1.131 77 T CB -0.666 68.223 68.868 0.034 0.000 0.871 77 T HN 0.528 nan 8.240 nan 0.000 0.479 78 D N 0.831 121.222 120.400 -0.015 0.000 2.310 78 D HA -0.024 4.615 4.640 -0.002 0.000 0.212 78 D C 1.156 177.223 176.300 -0.389 0.000 0.965 78 D CA 0.996 54.894 54.000 -0.170 0.000 0.879 78 D CB -0.237 40.460 40.800 -0.172 0.000 0.921 78 D HN 0.662 nan 8.370 nan 0.000 0.510 79 H N -1.179 117.877 119.070 -0.024 0.000 2.923 79 H HA 0.212 4.767 4.556 -0.001 0.000 0.268 79 H C 1.393 176.706 175.328 -0.024 0.000 1.148 79 H CA -0.230 55.799 56.048 -0.031 0.000 1.146 79 H CB 0.382 30.114 29.762 -0.050 0.000 1.607 79 H HN -0.000 nan 8.280 nan 0.000 0.566 80 Q N 1.214 121.047 119.800 0.055 0.000 2.014 80 Q HA -0.250 4.089 4.340 -0.002 0.000 0.207 80 Q C 1.531 177.543 176.000 0.019 0.000 0.993 80 Q CA 1.996 57.820 55.803 0.036 0.000 0.850 80 Q CB 0.183 28.938 28.738 0.028 0.000 0.916 80 Q HN 0.576 nan 8.270 nan 0.000 0.417 81 Q N -0.312 119.492 119.800 0.007 0.000 2.061 81 Q HA -0.192 4.147 4.340 -0.002 0.000 0.204 81 Q C 2.127 178.140 176.000 0.022 0.000 0.984 81 Q CA 1.451 57.259 55.803 0.007 0.000 0.846 81 Q CB -0.271 28.465 28.738 -0.002 0.000 0.902 81 Q HN 0.522 nan 8.270 nan 0.000 0.421 82 A N 0.890 123.728 122.820 0.030 0.000 1.902 82 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 82 A C 2.058 179.683 177.584 0.068 0.000 1.181 82 A CA 1.273 53.343 52.037 0.056 0.000 0.623 82 A CB -0.622 18.415 19.000 0.063 0.000 0.818 82 A HN 0.348 nan 8.150 nan 0.000 0.443 83 L N -0.704 120.539 121.223 0.035 0.000 1.994 83 L HA -0.111 4.228 4.340 -0.002 0.000 0.208 83 L C 2.168 179.024 176.870 -0.023 0.000 1.071 83 L CA 1.806 56.635 54.840 -0.017 0.000 0.745 83 L CB -0.667 41.357 42.059 -0.058 0.000 0.892 83 L HN 0.264 nan 8.230 nan 0.000 0.431 84 L N -0.606 120.604 121.223 -0.022 0.000 2.083 84 L HA -0.189 4.150 4.340 -0.002 0.000 0.209 84 L C 2.454 179.331 176.870 0.012 0.000 1.083 84 L CA 2.176 57.000 54.840 -0.026 0.000 0.752 84 L CB -1.466 40.582 42.059 -0.017 0.000 0.899 84 L HN 0.295 nan 8.230 nan 0.000 0.433 85 T N -2.094 112.486 114.554 0.043 0.000 2.777 85 T HA -0.231 4.118 4.350 -0.002 0.000 0.266 85 T C 1.756 176.514 174.700 0.096 0.000 1.040 85 T CA 1.373 63.506 62.100 0.056 0.000 1.141 85 T CB -0.400 68.504 68.868 0.059 0.000 0.868 85 T HN 0.288 nan 8.240 nan 0.000 0.444 86 Y N 1.514 121.837 120.300 0.039 0.000 2.114 86 Y HA -0.085 4.464 4.550 -0.002 0.000 0.284 86 Y C 2.079 178.085 175.900 0.177 0.000 1.143 86 Y CA 1.104 59.270 58.100 0.109 0.000 1.135 86 Y CB -0.373 38.078 38.460 -0.016 0.000 0.980 86 Y HN 0.130 nan 8.280 nan 0.000 0.499 87 I N 0.163 120.852 120.570 0.198 0.000 2.163 87 I HA -0.334 3.835 4.170 -0.002 0.000 0.243 87 I C 2.388 178.560 176.117 0.092 0.000 1.085 87 I CA 1.738 63.110 61.300 0.121 0.000 1.347 87 I CB -0.458 37.515 38.000 -0.044 0.000 1.044 87 I HN 0.125 nan 8.210 nan 0.000 0.408 88 K N 1.322 121.740 120.400 0.030 0.000 2.113 88 K HA -0.220 4.099 4.320 -0.002 0.000 0.208 88 K C 1.901 178.483 176.600 -0.030 0.000 1.047 88 K CA 1.716 58.002 56.287 -0.002 0.000 0.928 88 K CB -0.201 32.291 32.500 -0.014 0.000 0.716 88 K HN 0.393 nan 8.250 nan 0.000 0.446 89 Q N -1.234 118.511 119.800 -0.090 0.000 2.403 89 Q HA 0.016 4.355 4.340 -0.002 0.000 0.203 89 Q C -0.153 175.480 176.000 -0.613 0.000 0.932 89 Q CA 0.425 56.050 55.803 -0.296 0.000 0.945 89 Q CB 0.316 28.849 28.738 -0.341 0.000 1.045 89 Q HN 0.467 nan 8.270 nan 0.000 0.511 90 H N -0.916 118.040 119.070 -0.189 0.000 2.790 90 H HA 0.231 4.785 4.556 -0.002 0.000 0.232 90 H C -1.055 174.252 175.328 -0.036 0.000 1.313 90 H CA -0.271 55.679 56.048 -0.163 0.000 1.011 90 H CB 0.289 29.862 29.762 -0.314 0.000 2.105 90 H HN 0.068 nan 8.280 nan 0.000 0.580 91 H N 0.507 119.562 119.070 -0.025 0.000 2.622 91 H HA 0.198 4.754 4.556 -0.001 0.000 0.363 91 H C -1.887 173.400 175.328 -0.067 0.000 1.151 91 H CA -2.267 53.757 56.048 -0.039 0.000 1.184 91 H CB 2.573 32.316 29.762 -0.031 0.000 1.643 91 H HN 0.094 nan 8.280 nan 0.000 0.531 92 P HA -0.077 nan 4.420 nan 0.000 0.218 92 P C -0.284 177.115 177.300 0.166 0.000 1.149 92 P CA 1.059 64.112 63.100 -0.079 0.000 0.817 92 P CB 0.070 31.616 31.700 -0.257 0.000 0.785 93 Y N -0.134 120.382 120.300 0.359 0.000 2.307 93 Y HA 0.156 4.705 4.550 -0.002 0.000 0.324 93 Y C 1.936 177.871 175.900 0.057 0.000 1.238 93 Y CA -0.990 57.189 58.100 0.133 0.000 1.280 93 Y CB 0.155 38.623 38.460 0.013 0.000 1.248 93 Y HN -0.126 nan 8.280 nan 0.000 0.508 94 Q N 0.486 120.396 119.800 0.184 0.000 2.269 94 Q HA 0.039 4.378 4.340 -0.002 0.000 0.201 94 Q C 0.018 176.063 176.000 0.075 0.000 0.946 94 Q CA 0.951 56.818 55.803 0.108 0.000 0.877 94 Q CB -0.145 28.655 28.738 0.104 0.000 0.963 94 Q HN 0.632 nan 8.270 nan 0.000 0.472 95 T N 3.370 117.960 114.554 0.061 0.000 3.401 95 T HA 0.291 4.640 4.350 -0.002 0.000 0.341 95 T C -2.519 172.153 174.700 -0.047 0.000 1.674 95 T CA -1.139 60.976 62.100 0.026 0.000 1.600 95 T CB 1.459 70.392 68.868 0.109 0.000 0.974 95 T HN 0.054 nan 8.240 nan 0.000 0.672 96 P HA 0.195 nan 4.420 nan 0.000 0.274 96 P C -0.093 177.126 177.300 -0.136 0.000 1.231 96 P CA -0.437 62.511 63.100 -0.254 0.000 0.790 96 P CB 1.094 32.307 31.700 -0.812 0.000 0.951 97 E N 1.992 122.147 120.200 -0.075 0.000 2.376 97 E HA 0.192 4.541 4.350 -0.002 0.000 0.266 97 E C -1.059 175.536 176.600 -0.008 0.000 1.009 97 E CA -0.119 56.269 56.400 -0.020 0.000 0.902 97 E CB 0.009 29.722 29.700 0.022 0.000 0.972 97 E HN 0.383 nan 8.360 nan 0.000 0.439 98 L N 6.451 127.675 121.223 0.002 0.000 2.573 98 L HA 0.325 4.664 4.340 -0.002 0.000 0.260 98 L C -1.221 175.665 176.870 0.025 0.000 0.997 98 L CA -0.297 54.549 54.840 0.009 0.000 0.890 98 L CB 0.895 42.940 42.059 -0.023 0.000 1.179 98 L HN 0.530 nan 8.230 nan 0.000 0.439 99 L N 3.627 124.879 121.223 0.048 0.000 2.349 99 L HA 0.569 4.908 4.340 -0.002 0.000 0.278 99 L C -0.403 176.506 176.870 0.064 0.000 0.996 99 L CA -0.880 53.990 54.840 0.051 0.000 0.825 99 L CB 2.381 44.474 42.059 0.056 0.000 1.243 99 L HN 0.132 nan 8.230 nan 0.000 0.412 100 V N 4.948 124.896 119.914 0.056 0.000 2.385 100 V HA 0.316 4.435 4.120 -0.002 0.000 0.269 100 V C 0.279 176.417 176.094 0.074 0.000 1.043 100 V CA -0.369 61.971 62.300 0.066 0.000 0.906 100 V CB 1.172 33.028 31.823 0.054 0.000 0.995 100 V HN 0.504 nan 8.190 nan 0.000 0.467 101 L N 8.338 129.612 121.223 0.085 0.000 2.292 101 L HA 0.485 4.824 4.340 -0.002 0.000 0.284 101 L C -1.985 174.948 176.870 0.105 0.000 1.065 101 L CA -1.630 53.263 54.840 0.089 0.000 0.806 101 L CB 1.571 43.679 42.059 0.082 0.000 1.175 101 L HN 0.417 nan 8.230 nan 0.000 0.431 102 P HA 0.221 nan 4.420 nan 0.000 0.278 102 P C -0.982 176.399 177.300 0.135 0.000 1.258 102 P CA -0.398 62.813 63.100 0.185 0.000 0.811 102 P CB 1.799 33.682 31.700 0.304 0.000 1.063 103 V N 3.002 122.981 119.914 0.108 0.000 2.407 103 V HA 0.265 4.384 4.120 -0.002 0.000 0.291 103 V C 1.825 177.796 176.094 -0.204 0.000 1.018 103 V CA -0.545 61.744 62.300 -0.018 0.000 0.842 103 V CB 1.245 33.092 31.823 0.039 0.000 0.996 103 V HN 0.611 nan 8.190 nan 0.000 0.426 104 R N 2.076 122.289 120.500 -0.479 0.000 2.193 104 R HA 0.166 4.505 4.340 -0.002 0.000 0.213 104 R C 0.116 176.224 176.300 -0.321 0.000 1.055 104 R CA 0.772 56.377 56.100 -0.825 0.000 0.995 104 R CB 0.317 30.082 30.300 -0.891 0.000 0.893 104 R HN 0.620 nan 8.270 nan 0.000 0.459 105 D N -1.906 118.396 120.400 -0.162 0.000 2.764 105 D HA 0.509 5.148 4.640 -0.002 0.000 0.293 105 D C -1.452 174.839 176.300 -0.015 0.000 1.287 105 D CA 0.181 54.144 54.000 -0.062 0.000 0.768 105 D CB 1.666 42.430 40.800 -0.061 0.000 1.288 105 D HN 0.157 nan 8.370 nan 0.000 0.426 106 G N 0.009 108.823 108.800 0.024 0.000 2.550 106 G HA2 0.432 4.391 3.960 -0.002 0.000 0.293 106 G HA3 0.432 4.391 3.960 -0.002 0.000 0.293 106 G C -1.588 173.355 174.900 0.071 0.000 1.402 106 G CA -0.669 44.463 45.100 0.055 0.000 0.784 106 G HN 0.493 nan 8.290 nan 0.000 0.482 107 D N -0.221 120.232 120.400 0.089 0.000 2.425 107 D HA 0.157 4.796 4.640 -0.002 0.000 0.247 107 D C 1.539 177.921 176.300 0.137 0.000 1.147 107 D CA -0.060 53.997 54.000 0.095 0.000 0.879 107 D CB 1.244 42.099 40.800 0.090 0.000 1.179 107 D HN 0.449 nan 8.370 nan 0.000 0.456 108 K N 2.815 123.271 120.400 0.093 0.000 2.063 108 K HA -0.206 4.113 4.320 -0.002 0.000 0.208 108 K C 0.752 177.414 176.600 0.102 0.000 1.048 108 K CA 1.542 57.880 56.287 0.086 0.000 0.928 108 K CB 0.114 32.648 32.500 0.058 0.000 0.713 108 K HN 0.535 nan 8.250 nan 0.000 0.442 109 D N -0.434 120.030 120.400 0.108 0.000 2.117 109 D HA -0.173 4.466 4.640 -0.002 0.000 0.198 109 D C 1.735 178.137 176.300 0.171 0.000 0.982 109 D CA 0.989 55.057 54.000 0.113 0.000 0.828 109 D CB -0.325 40.525 40.800 0.085 0.000 0.967 109 D HN 0.300 nan 8.370 nan 0.000 0.464 110 Y N 1.507 121.862 120.300 0.092 0.000 2.200 110 Y HA -0.114 4.435 4.550 -0.002 0.000 0.290 110 Y C 2.235 178.272 175.900 0.229 0.000 1.137 110 Y CA 1.198 59.390 58.100 0.154 0.000 1.163 110 Y CB -0.337 38.180 38.460 0.095 0.000 0.988 110 Y HN -0.120 nan 8.280 nan 0.000 0.518 111 L N -1.056 120.271 121.223 0.172 0.000 2.083 111 L HA -0.222 4.117 4.340 -0.002 0.000 0.209 111 L C 2.794 179.667 176.870 0.004 0.000 1.083 111 L CA 1.574 56.455 54.840 0.069 0.000 0.752 111 L CB -0.874 41.251 42.059 0.110 0.000 0.899 111 L HN 0.216 nan 8.230 nan 0.000 0.433 112 S N -0.575 115.154 115.700 0.047 0.000 2.368 112 S HA -0.259 4.210 4.470 -0.002 0.000 0.225 112 S C 1.753 176.366 174.600 0.021 0.000 1.030 112 S CA 1.403 59.623 58.200 0.034 0.000 0.999 112 S CB -0.414 62.822 63.200 0.061 0.000 0.844 112 S HN 0.556 nan 8.310 nan 0.000 0.459 113 W N 2.073 123.286 121.300 -0.145 0.000 2.358 113 W HA -0.037 4.622 4.660 -0.001 0.000 0.303 113 W C 1.995 178.377 176.519 -0.228 0.000 1.208 113 W CA 1.445 58.683 57.345 -0.179 0.000 1.274 113 W CB -0.721 28.614 29.460 -0.209 0.000 1.138 113 W HN 0.367 nan 8.180 nan 0.000 0.515 114 L N 1.243 122.221 121.223 -0.407 0.000 2.012 114 L HA -0.294 4.045 4.340 -0.002 0.000 0.210 114 L C 2.243 178.847 176.870 -0.443 0.000 1.073 114 L CA 2.236 56.717 54.840 -0.597 0.000 0.748 114 L CB -0.905 40.937 42.059 -0.361 0.000 0.891 114 L HN 0.011 nan 8.230 nan 0.000 0.431 115 N N 0.265 118.817 118.700 -0.247 0.000 2.142 115 N HA -0.151 4.588 4.740 -0.002 0.000 0.186 115 N C 1.803 177.203 175.510 -0.182 0.000 1.023 115 N CA 1.550 54.507 53.050 -0.156 0.000 0.852 115 N CB -0.269 38.179 38.487 -0.065 0.000 0.998 115 N HN 0.516 nan 8.380 nan 0.000 0.424 116 A N 0.653 123.351 122.820 -0.204 0.000 1.969 116 A HA -0.035 4.284 4.320 -0.002 0.000 0.218 116 A C 2.441 179.871 177.584 -0.257 0.000 1.169 116 A CA 1.286 53.217 52.037 -0.176 0.000 0.635 116 A CB -0.437 18.494 19.000 -0.114 0.000 0.810 116 A HN 0.226 nan 8.150 nan 0.000 0.445 117 S N -0.125 115.306 115.700 -0.448 0.000 2.399 117 S HA -0.048 4.421 4.470 -0.002 0.000 0.231 117 S C 1.612 175.992 174.600 -0.367 0.000 1.022 117 S CA 1.408 59.318 58.200 -0.483 0.000 0.983 117 S CB -0.295 62.412 63.200 -0.822 0.000 0.803 117 S HN 0.548 nan 8.310 nan 0.000 0.480 118 L N 0.338 121.333 121.223 -0.380 0.000 2.416 118 L HA 0.242 4.581 4.340 -0.002 0.000 0.216 118 L C 0.979 177.665 176.870 -0.306 0.000 1.098 118 L CA -0.266 54.291 54.840 -0.472 0.000 0.840 118 L CB -0.350 41.276 42.059 -0.720 0.000 0.981 118 L HN 0.232 nan 8.230 nan 0.000 0.462 119 L N 0.000 121.149 121.223 -0.123 0.000 2.949 119 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 119 L CA 0.000 54.844 54.840 0.007 0.000 0.813 119 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 119 L HN 0.000 nan 8.230 nan 0.000 0.502