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 1shm_1_A DATA FIRST_RESID 2 DATA SEQUENCE VQLQESGGGL VQAGGSLRLS CAASGATGST YDMGWFRQAP GKERESVAAI DATA SEQUENCE WGSAGTYYAS SVRGRFTISR DNAKKTVYLQ LKPEDTAVYT CGAGRISWVT DATA SEQUENCE WWGQGTQVTV SS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.751 176.094 -0.571 0.000 1.182 2 V CA 0.000 61.769 62.300 -0.885 0.000 1.235 2 V CB 0.000 30.845 31.823 -1.630 0.000 1.184 3 Q N 3.913 123.518 119.800 -0.325 0.000 2.337 3 Q HA 0.858 6.262 4.340 1.773 0.000 0.266 3 Q C -1.273 174.642 176.000 -0.142 0.000 1.023 3 Q CA -0.522 55.175 55.803 -0.175 0.000 0.829 3 Q CB 2.964 31.633 28.738 -0.115 0.000 1.306 3 Q HN 0.695 nan 8.270 nan 0.000 0.449 4 L N 1.951 123.123 121.223 -0.085 0.000 2.365 4 L HA 0.600 6.004 4.340 1.773 0.000 0.273 4 L C -0.847 176.007 176.870 -0.026 0.000 1.000 4 L CA -0.974 53.822 54.840 -0.073 0.000 0.819 4 L CB 1.991 44.001 42.059 -0.081 0.000 1.284 4 L HN 0.470 nan 8.230 nan 0.000 0.418 5 Q N 2.096 121.886 119.800 -0.018 0.000 2.274 5 Q HA 0.393 5.797 4.340 1.773 0.000 0.268 5 Q C -1.348 174.684 176.000 0.054 0.000 1.015 5 Q CA -0.495 55.322 55.803 0.022 0.000 0.775 5 Q CB 2.020 30.769 28.738 0.019 0.000 1.256 5 Q HN 0.486 nan 8.270 nan 0.000 0.442 6 E N 0.888 121.152 120.200 0.105 0.000 2.319 6 E HA 0.761 6.175 4.350 1.773 0.000 0.268 6 E C -0.716 175.986 176.600 0.170 0.000 1.050 6 E CA -0.215 56.308 56.400 0.206 0.000 0.878 6 E CB 1.390 31.288 29.700 0.331 0.000 1.066 6 E HN 0.666 nan 8.360 nan 0.000 0.406 7 S N -0.677 115.135 115.700 0.187 0.000 2.656 7 S HA 0.736 6.270 4.470 1.773 0.000 0.273 7 S C 0.524 175.184 174.600 0.099 0.000 1.168 7 S CA -0.534 57.739 58.200 0.122 0.000 0.817 7 S CB 1.522 64.777 63.200 0.091 0.000 1.146 7 S HN 0.982 nan 8.310 nan 0.000 0.475 8 G N -0.584 108.247 108.800 0.053 0.000 2.179 8 G HA2 0.065 5.089 3.960 1.773 0.000 0.220 8 G HA3 0.065 5.089 3.960 1.773 0.000 0.220 8 G C 0.659 175.534 174.900 -0.041 0.000 0.990 8 G CA 0.103 45.208 45.100 0.008 0.000 0.646 8 G HN 1.504 nan 8.290 nan 0.000 0.517 9 G N -0.369 108.420 108.800 -0.019 0.000 2.699 9 G HA2 0.688 5.711 3.960 1.773 0.000 0.246 9 G HA3 0.688 5.711 3.960 1.773 0.000 0.246 9 G C 0.628 175.508 174.900 -0.034 0.000 1.219 9 G CA 0.851 45.927 45.100 -0.040 0.000 0.866 9 G HN 1.659 nan 8.290 nan 0.000 0.572 10 G N -1.520 107.258 108.800 -0.037 0.000 2.340 10 G HA2 0.447 5.471 3.960 1.773 0.000 0.299 10 G HA3 0.447 5.471 3.960 1.773 0.000 0.299 10 G C -1.849 173.041 174.900 -0.017 0.000 1.291 10 G CA -0.764 44.322 45.100 -0.024 0.000 0.841 10 G HN 0.990 nan 8.290 nan 0.000 0.500 11 L N 1.221 122.438 121.223 -0.010 0.000 2.372 11 L HA 0.762 6.165 4.340 1.773 0.000 0.274 11 L C -0.308 176.558 176.870 -0.007 0.000 0.988 11 L CA -0.878 53.961 54.840 -0.002 0.000 0.833 11 L CB 1.012 43.075 42.059 0.007 0.000 1.236 11 L HN 0.873 nan 8.230 nan 0.000 0.410 12 V N 1.534 121.444 119.914 -0.007 0.000 3.160 12 V HA 0.562 5.746 4.120 1.773 0.000 0.310 12 V C -0.616 175.479 176.094 0.003 0.000 1.181 12 V CA -0.948 61.347 62.300 -0.007 0.000 1.047 12 V CB 1.968 33.779 31.823 -0.020 0.000 1.068 12 V HN 0.800 nan 8.190 nan 0.000 0.441 13 Q N 1.187 120.989 119.800 0.003 0.000 2.312 13 Q HA 0.666 6.070 4.340 1.773 0.000 0.236 13 Q C 0.363 176.370 176.000 0.012 0.000 0.965 13 Q CA -0.202 55.606 55.803 0.009 0.000 0.894 13 Q CB 1.518 30.260 28.738 0.007 0.000 1.225 13 Q HN 1.202 nan 8.270 nan 0.000 0.478 14 A N 0.486 123.317 122.820 0.018 0.000 2.565 14 A HA 0.355 5.739 4.320 1.773 0.000 0.237 14 A C 1.132 178.727 177.584 0.018 0.000 1.053 14 A CA 0.926 52.977 52.037 0.023 0.000 0.755 14 A CB -0.690 18.324 19.000 0.024 0.000 0.980 14 A HN 0.978 nan 8.150 nan 0.000 0.506 15 G N 1.365 110.179 108.800 0.023 0.000 2.234 15 G HA2 0.002 5.026 3.960 1.773 0.000 0.235 15 G HA3 0.002 5.026 3.960 1.773 0.000 0.235 15 G C 0.976 175.882 174.900 0.011 0.000 0.997 15 G CA 0.435 45.545 45.100 0.017 0.000 0.623 15 G HN 1.935 nan 8.290 nan 0.000 0.514 16 G N -0.280 108.524 108.800 0.007 0.000 2.621 16 G HA2 0.588 5.612 3.960 1.773 0.000 0.271 16 G HA3 0.588 5.612 3.960 1.773 0.000 0.271 16 G C -0.030 174.860 174.900 -0.017 0.000 1.236 16 G CA 0.792 45.887 45.100 -0.007 0.000 0.958 16 G HN 0.990 nan 8.290 nan 0.000 0.512 17 S N -1.428 114.249 115.700 -0.039 0.000 2.570 17 S HA 0.738 6.272 4.470 1.773 0.000 0.286 17 S C -0.671 173.867 174.600 -0.102 0.000 1.099 17 S CA -0.407 57.750 58.200 -0.070 0.000 0.913 17 S CB 1.673 64.837 63.200 -0.060 0.000 1.085 17 S HN 0.484 nan 8.310 nan 0.000 0.480 18 L N 1.161 122.286 121.223 -0.164 0.000 2.403 18 L HA 0.681 6.084 4.340 1.773 0.000 0.253 18 L C -0.591 176.148 176.870 -0.218 0.000 1.045 18 L CA -0.849 53.880 54.840 -0.185 0.000 0.845 18 L CB 2.210 44.127 42.059 -0.237 0.000 1.447 18 L HN 0.506 nan 8.230 nan 0.000 0.411 19 R N 1.333 121.728 120.500 -0.176 0.000 2.500 19 R HA 0.585 5.989 4.340 1.773 0.000 0.299 19 R C -1.613 174.606 176.300 -0.134 0.000 1.038 19 R CA -0.508 55.495 56.100 -0.160 0.000 0.903 19 R CB 1.162 31.421 30.300 -0.068 0.000 1.177 19 R HN 0.532 nan 8.270 nan 0.000 0.455 20 L N 2.148 123.204 121.223 -0.278 0.000 2.418 20 L HA 0.429 5.833 4.340 1.773 0.000 0.265 20 L C 0.160 177.053 176.870 0.038 0.000 1.143 20 L CA -0.413 54.276 54.840 -0.253 0.000 0.809 20 L CB 1.714 43.307 42.059 -0.778 0.000 1.124 20 L HN 0.573 nan 8.230 nan 0.000 0.456 21 S N 0.464 116.291 115.700 0.211 0.000 2.513 21 S HA 0.466 6.000 4.470 1.773 0.000 0.299 21 S C -1.167 173.641 174.600 0.347 0.000 1.087 21 S CA -0.521 57.799 58.200 0.199 0.000 1.012 21 S CB 1.861 65.124 63.200 0.106 0.000 1.044 21 S HN 0.698 nan 8.310 nan 0.000 0.485 22 C N 3.837 123.243 119.300 0.176 0.000 2.478 22 C HA 0.808 6.331 4.460 1.773 0.000 0.334 22 C C 0.071 175.034 174.990 -0.046 0.000 1.106 22 C CA -0.495 58.542 59.018 0.031 0.000 1.363 22 C CB -1.017 26.586 27.740 -0.228 0.000 1.941 22 C HN 0.948 nan 8.230 nan 0.000 0.436 23 A N 4.713 127.516 122.820 -0.027 0.000 2.301 23 A HA 0.779 6.163 4.320 1.773 0.000 0.298 23 A C 0.352 177.903 177.584 -0.056 0.000 1.185 23 A CA 0.128 52.147 52.037 -0.030 0.000 0.830 23 A CB 0.612 19.608 19.000 -0.007 0.000 1.112 23 A HN 1.732 nan 8.150 nan 0.000 0.508 24 A N 2.353 125.130 122.820 -0.072 0.000 2.310 24 A HA 0.768 6.151 4.320 1.773 0.000 0.299 24 A C 0.518 178.034 177.584 -0.112 0.000 1.147 24 A CA 0.248 52.207 52.037 -0.130 0.000 0.818 24 A CB 0.399 19.280 19.000 -0.198 0.000 1.096 24 A HN 2.041 nan 8.150 nan 0.000 0.495 25 S N 0.610 116.227 115.700 -0.138 0.000 2.720 25 S HA 0.910 6.444 4.470 1.773 0.000 0.287 25 S C 0.448 174.952 174.600 -0.159 0.000 1.168 25 S CA 0.362 58.492 58.200 -0.117 0.000 0.832 25 S CB 0.925 64.078 63.200 -0.079 0.000 1.166 25 S HN 2.714 nan 8.310 nan 0.000 0.493 26 G N 1.153 109.876 108.800 -0.128 0.000 2.554 26 G HA2 0.176 5.199 3.960 1.773 0.000 0.253 26 G HA3 0.176 5.199 3.960 1.773 0.000 0.253 26 G C 0.375 175.190 174.900 -0.142 0.000 1.172 26 G CA 0.076 45.091 45.100 -0.143 0.000 0.950 26 G HN 2.096 nan 8.290 nan 0.000 0.557 27 A N 1.118 123.828 122.820 -0.184 0.000 3.037 27 A HA 0.592 5.975 4.320 1.773 0.000 0.272 27 A C 1.539 179.032 177.584 -0.152 0.000 1.723 27 A CA 1.528 53.478 52.037 -0.145 0.000 1.413 27 A CB -0.845 18.075 19.000 -0.133 0.000 1.112 27 A HN 1.954 nan 8.150 nan 0.000 0.606 28 T N -2.441 112.033 114.554 -0.134 0.000 3.129 28 T HA 0.096 5.510 4.350 1.773 0.000 0.251 28 T C 1.672 176.301 174.700 -0.119 0.000 1.117 28 T CA 0.849 62.862 62.100 -0.145 0.000 1.034 28 T CB 0.214 69.015 68.868 -0.112 0.000 0.968 28 T HN 0.462 nan 8.240 nan 0.000 0.526 29 G N 2.363 111.110 108.800 -0.089 0.000 2.418 29 G HA2 -0.021 5.002 3.960 1.773 0.000 0.217 29 G HA3 -0.021 5.002 3.960 1.773 0.000 0.217 29 G C 0.954 175.790 174.900 -0.105 0.000 1.158 29 G CA 0.573 45.631 45.100 -0.070 0.000 0.771 29 G HN 0.717 nan 8.290 nan 0.000 0.545 30 S N -0.324 115.294 115.700 -0.137 0.000 2.592 30 S HA 0.487 6.021 4.470 1.773 0.000 0.271 30 S C -0.211 174.147 174.600 -0.404 0.000 1.326 30 S CA -0.470 57.590 58.200 -0.234 0.000 1.024 30 S CB 1.574 64.658 63.200 -0.193 0.000 0.921 30 S HN 0.019 nan 8.310 nan 0.000 0.527 31 T N 2.431 116.668 114.554 -0.528 0.000 2.799 31 T HA 0.514 5.928 4.350 1.773 0.000 0.286 31 T C -1.197 173.021 174.700 -0.802 0.000 0.973 31 T CA -0.032 61.747 62.100 -0.535 0.000 1.035 31 T CB -0.042 68.707 68.868 -0.200 0.000 0.932 31 T HN 0.595 nan 8.240 nan 0.000 0.469 32 Y N 0.689 120.836 120.300 -0.254 0.000 2.553 32 Y HA 0.331 5.940 4.550 1.764 0.000 0.347 32 Y C 0.245 176.173 175.900 0.046 0.000 1.019 32 Y CA -1.421 56.651 58.100 -0.045 0.000 1.032 32 Y CB 1.545 40.005 38.460 0.001 0.000 1.284 32 Y HN 0.530 nan 8.280 nan 0.000 0.466 33 D N 2.566 123.182 120.400 0.360 0.000 2.339 33 D HA 0.345 6.049 4.640 1.773 0.000 0.245 33 D C -0.428 176.139 176.300 0.446 0.000 1.115 33 D CA 0.321 54.536 54.000 0.358 0.000 0.917 33 D CB 0.991 41.888 40.800 0.162 0.000 1.192 33 D HN 0.418 nan 8.370 nan 0.000 0.428 34 M N 0.365 120.223 119.600 0.429 0.000 2.572 34 M HA 0.564 6.108 4.480 1.773 0.000 0.299 34 M C 0.062 176.598 176.300 0.394 0.000 1.205 34 M CA -0.808 54.707 55.300 0.358 0.000 0.876 34 M CB 2.803 35.549 32.600 0.243 0.000 1.728 34 M HN 0.379 nan 8.290 nan 0.000 0.458 35 G N 0.679 109.664 108.800 0.307 0.000 2.619 35 G HA2 0.719 5.743 3.960 1.773 0.000 0.296 35 G HA3 0.719 5.743 3.960 1.773 0.000 0.296 35 G C -2.623 172.253 174.900 -0.039 0.000 1.334 35 G CA -0.504 44.728 45.100 0.220 0.000 0.934 35 G HN 0.714 nan 8.290 nan 0.000 0.476 36 W N -0.123 121.175 121.300 -0.003 0.000 2.551 36 W HA 0.740 5.491 4.660 0.152 0.000 0.330 36 W C -0.867 175.530 176.519 -0.205 0.000 1.063 36 W CA -0.470 56.935 57.345 0.100 0.000 1.222 36 W CB 2.021 31.602 29.460 0.202 0.000 1.349 36 W HN 0.303 nan 8.180 nan 0.000 0.536 37 F N 1.485 121.743 119.950 0.513 0.000 2.629 37 F HA 0.665 6.263 4.527 1.785 0.000 0.316 37 F C -0.047 175.842 175.800 0.149 0.000 1.081 37 F CA -1.512 56.678 58.000 0.317 0.000 0.954 37 F CB 1.988 41.179 39.000 0.318 0.000 1.337 37 F HN 0.238 nan 8.300 nan 0.000 0.474 38 R N 1.033 121.616 120.500 0.139 0.000 2.668 38 R HA 0.687 6.091 4.340 1.773 0.000 0.272 38 R C -1.979 174.264 176.300 -0.095 0.000 1.019 38 R CA -0.982 54.989 56.100 -0.215 0.000 0.894 38 R CB 2.470 32.301 30.300 -0.781 0.000 1.228 38 R HN 0.744 nan 8.270 nan 0.000 0.460 39 Q N 2.204 121.937 119.800 -0.113 0.000 2.269 39 Q HA 0.513 5.916 4.340 1.773 0.000 0.263 39 Q C -1.583 174.394 176.000 -0.039 0.000 0.983 39 Q CA -0.569 55.200 55.803 -0.055 0.000 0.777 39 Q CB 2.345 31.050 28.738 -0.056 0.000 1.273 39 Q HN 0.859 nan 8.270 nan 0.000 0.440 40 A N 4.743 127.550 122.820 -0.022 0.000 2.354 40 A HA 0.614 5.998 4.320 1.773 0.000 0.269 40 A C -2.346 175.237 177.584 -0.001 0.000 1.109 40 A CA -1.342 50.696 52.037 0.002 0.000 0.800 40 A CB 0.057 19.065 19.000 0.013 0.000 1.045 40 A HN 0.559 nan 8.150 nan 0.000 0.489 41 P HA 0.194 nan 4.420 nan 0.000 0.260 41 P C 1.013 178.312 177.300 -0.003 0.000 1.185 41 P CA 2.002 65.101 63.100 -0.001 0.000 0.763 41 P CB 0.408 32.111 31.700 0.006 0.000 0.776 42 G N 2.156 110.950 108.800 -0.011 0.000 2.195 42 G HA2 -0.233 4.791 3.960 1.773 0.000 0.246 42 G HA3 -0.233 4.791 3.960 1.773 0.000 0.246 42 G C 0.083 174.977 174.900 -0.011 0.000 0.984 42 G CA -0.136 44.958 45.100 -0.010 0.000 0.633 42 G HN 0.542 nan 8.290 nan 0.000 0.525 43 K N 0.242 120.635 120.400 -0.012 0.000 2.221 43 K HA 0.559 5.943 4.320 1.773 0.000 0.243 43 K C -0.100 176.490 176.600 -0.018 0.000 0.968 43 K CA -0.825 55.456 56.287 -0.009 0.000 0.846 43 K CB 1.828 34.328 32.500 -0.001 0.000 1.141 43 K HN 0.188 nan 8.250 nan 0.000 0.434 44 E N 1.439 121.632 120.200 -0.012 0.000 2.392 44 E HA -0.011 5.402 4.350 1.773 0.000 0.264 44 E C -0.417 176.179 176.600 -0.007 0.000 1.024 44 E CA -0.043 56.347 56.400 -0.017 0.000 0.903 44 E CB 0.739 30.436 29.700 -0.004 0.000 0.963 44 E HN 0.232 nan 8.360 nan 0.000 0.432 45 R N 2.230 122.717 120.500 -0.022 0.000 2.590 45 R HA 0.039 5.442 4.340 1.773 0.000 0.274 45 R C -0.534 175.824 176.300 0.097 0.000 1.061 45 R CA 0.133 56.239 56.100 0.010 0.000 1.081 45 R CB 0.430 30.692 30.300 -0.063 0.000 0.984 45 R HN 0.589 nan 8.270 nan 0.000 0.448 46 E N 1.940 122.236 120.200 0.160 0.000 2.343 46 E HA 0.329 5.742 4.350 1.773 0.000 0.270 46 E C -1.196 175.590 176.600 0.310 0.000 0.895 46 E CA -1.088 55.437 56.400 0.208 0.000 0.767 46 E CB 1.711 31.483 29.700 0.119 0.000 1.248 46 E HN 0.388 nan 8.360 nan 0.000 0.440 47 S N 0.893 116.766 115.700 0.290 0.000 2.562 47 S HA 0.089 5.622 4.470 1.773 0.000 0.281 47 S C 0.633 175.267 174.600 0.057 0.000 1.333 47 S CA -0.552 57.682 58.200 0.056 0.000 1.052 47 S CB 1.302 64.552 63.200 0.083 0.000 0.884 47 S HN 0.475 nan 8.310 nan 0.000 0.506 48 V N 0.902 120.831 119.914 0.024 0.000 2.854 48 V HA 0.539 5.722 4.120 1.773 0.000 0.236 48 V C 0.530 176.750 176.094 0.210 0.000 1.157 48 V CA 0.928 63.340 62.300 0.186 0.000 1.187 48 V CB -0.213 31.819 31.823 0.348 0.000 0.949 48 V HN 0.930 nan 8.190 nan 0.000 0.488 49 A N -0.705 122.207 122.820 0.153 0.000 2.605 49 A HA 0.914 6.298 4.320 1.773 0.000 0.294 49 A C -1.142 176.491 177.584 0.082 0.000 1.062 49 A CA 0.155 52.255 52.037 0.105 0.000 0.682 49 A CB 1.479 20.602 19.000 0.204 0.000 1.278 49 A HN 0.850 nan 8.150 nan 0.000 0.410 50 A N 0.578 123.424 122.820 0.043 0.000 2.556 50 A HA 0.945 6.329 4.320 1.773 0.000 0.294 50 A C -0.660 177.032 177.584 0.180 0.000 1.091 50 A CA -0.064 52.044 52.037 0.119 0.000 0.704 50 A CB 1.055 20.040 19.000 -0.025 0.000 1.300 50 A HN 1.927 nan 8.150 nan 0.000 0.406 51 I N -1.768 118.920 120.570 0.196 0.000 3.939 51 I HA 0.487 5.721 4.170 1.773 0.000 0.268 51 I C -0.344 175.899 176.117 0.210 0.000 1.087 51 I CA -0.790 60.622 61.300 0.186 0.000 1.350 51 I CB 1.485 39.570 38.000 0.141 0.000 1.285 51 I HN 0.838 nan 8.210 nan 0.000 0.417 52 W N 0.005 121.338 121.300 0.054 0.000 3.471 52 W HA 0.226 5.916 4.660 1.717 0.000 0.230 52 W C 1.478 178.014 176.519 0.027 0.000 1.105 52 W CA 0.823 58.195 57.345 0.046 0.000 1.631 52 W CB 0.571 30.055 29.460 0.040 0.000 0.848 52 W HN 0.624 nan 8.180 nan 0.000 0.766 53 G N 0.948 109.852 108.800 0.174 0.000 2.404 53 G HA2 -0.255 4.769 3.960 1.773 0.000 0.215 53 G HA3 -0.255 4.769 3.960 1.773 0.000 0.215 53 G C 1.502 176.399 174.900 -0.004 0.000 1.174 53 G CA 1.775 46.920 45.100 0.077 0.000 0.780 53 G HN 0.244 nan 8.290 nan 0.000 0.537 54 S N -0.593 115.107 115.700 0.001 0.000 2.503 54 S HA 0.472 6.006 4.470 1.773 0.000 0.217 54 S C 1.730 176.297 174.600 -0.054 0.000 0.999 54 S CA 1.126 59.312 58.200 -0.024 0.000 0.914 54 S CB 0.193 63.387 63.200 -0.010 0.000 0.782 54 S HN 1.623 nan 8.310 nan 0.000 0.520 55 A N 0.546 123.322 122.820 -0.073 0.000 2.816 55 A HA -0.035 5.349 4.320 1.773 0.000 0.270 55 A C 0.894 178.439 177.584 -0.064 0.000 1.413 55 A CA 0.689 52.674 52.037 -0.086 0.000 0.866 55 A CB -2.474 16.462 19.000 -0.105 0.000 1.032 55 A HN 1.416 nan 8.150 nan 0.000 0.642 56 G N 0.335 109.096 108.800 -0.065 0.000 2.340 56 G HA2 0.520 5.543 3.960 1.773 0.000 0.245 56 G HA3 0.520 5.543 3.960 1.773 0.000 0.245 56 G C 0.322 175.077 174.900 -0.241 0.000 1.294 56 G CA 0.867 45.876 45.100 -0.152 0.000 0.896 56 G HN 1.583 nan 8.290 nan 0.000 0.522 57 T N -0.430 113.903 114.554 -0.368 0.000 2.945 57 T HA 0.690 6.103 4.350 1.773 0.000 0.286 57 T C -0.956 173.287 174.700 -0.761 0.000 1.025 57 T CA -0.750 61.107 62.100 -0.405 0.000 1.039 57 T CB 1.572 70.302 68.868 -0.230 0.000 1.068 57 T HN 0.426 nan 8.240 nan 0.000 0.497 58 Y N -0.414 119.650 120.300 -0.394 0.000 2.492 58 Y HA 0.628 6.231 4.550 1.754 0.000 0.346 58 Y C -1.184 174.423 175.900 -0.488 0.000 0.997 58 Y CA -1.299 56.626 58.100 -0.292 0.000 1.025 58 Y CB 1.939 40.292 38.460 -0.178 0.000 1.263 58 Y HN 0.684 nan 8.280 nan 0.000 0.454 59 Y N 0.577 120.977 120.300 0.167 0.000 2.457 59 Y HA 0.701 6.315 4.550 1.773 0.000 0.343 59 Y C 0.093 176.047 175.900 0.089 0.000 0.994 59 Y CA -1.513 56.658 58.100 0.118 0.000 1.031 59 Y CB 1.883 40.387 38.460 0.073 0.000 1.246 59 Y HN 0.776 nan 8.280 nan 0.000 0.449 60 A N 1.080 124.037 122.820 0.228 0.000 2.425 60 A HA 0.267 5.651 4.320 1.773 0.000 0.242 60 A C 1.531 179.175 177.584 0.101 0.000 1.077 60 A CA 0.519 52.639 52.037 0.138 0.000 0.781 60 A CB 0.424 19.489 19.000 0.108 0.000 1.020 60 A HN 0.910 nan 8.150 nan 0.000 0.494 61 S N 0.762 116.500 115.700 0.063 0.000 2.383 61 S HA -0.172 5.361 4.470 1.773 0.000 0.229 61 S C 2.047 176.636 174.600 -0.019 0.000 1.030 61 S CA 2.229 60.445 58.200 0.026 0.000 1.002 61 S CB -0.613 62.602 63.200 0.024 0.000 0.829 61 S HN 1.246 nan 8.310 nan 0.000 0.467 62 S N 0.807 116.491 115.700 -0.026 0.000 2.442 62 S HA -0.046 5.488 4.470 1.773 0.000 0.236 62 S C 1.601 176.091 174.600 -0.183 0.000 1.007 62 S CA 1.000 59.156 58.200 -0.074 0.000 0.965 62 S CB -0.450 62.723 63.200 -0.046 0.000 0.773 62 S HN 0.845 nan 8.310 nan 0.000 0.504 63 V N -2.635 117.146 119.914 -0.221 0.000 3.477 63 V HA 0.439 5.623 4.120 1.773 0.000 0.297 63 V C 0.459 176.365 176.094 -0.314 0.000 1.433 63 V CA -0.793 61.221 62.300 -0.477 0.000 1.052 63 V CB -0.735 30.698 31.823 -0.650 0.000 0.895 63 V HN 0.153 nan 8.190 nan 0.000 0.438 64 R N 1.482 121.875 120.500 -0.179 0.000 2.538 64 R HA 0.396 5.800 4.340 1.773 0.000 0.282 64 R C 1.529 177.710 176.300 -0.199 0.000 1.009 64 R CA 1.373 57.355 56.100 -0.198 0.000 1.063 64 R CB 0.244 30.487 30.300 -0.095 0.000 0.945 64 R HN 0.808 nan 8.270 nan 0.000 0.414 65 G N 2.678 111.335 108.800 -0.238 0.000 2.179 65 G HA2 -0.355 4.669 3.960 1.773 0.000 0.260 65 G HA3 -0.355 4.669 3.960 1.773 0.000 0.260 65 G C 0.796 175.634 174.900 -0.103 0.000 0.977 65 G CA 0.658 45.666 45.100 -0.153 0.000 0.641 65 G HN 0.652 nan 8.290 nan 0.000 0.533 66 R N -1.582 118.857 120.500 -0.102 0.000 2.243 66 R HA 0.410 5.814 4.340 1.773 0.000 0.193 66 R C 0.230 176.703 176.300 0.288 0.000 0.933 66 R CA 0.189 56.310 56.100 0.035 0.000 1.105 66 R CB 0.379 30.650 30.300 -0.047 0.000 1.169 66 R HN 0.231 nan 8.270 nan 0.000 0.599 67 F N 0.966 120.858 119.950 -0.097 0.000 2.458 67 F HA 0.488 6.078 4.527 1.772 0.000 0.330 67 F C 0.113 175.884 175.800 -0.048 0.000 1.082 67 F CA -1.307 56.670 58.000 -0.038 0.000 0.995 67 F CB 1.968 41.000 39.000 0.054 0.000 1.170 67 F HN -0.275 nan 8.300 nan 0.000 0.478 68 T N 4.093 118.787 114.554 0.234 0.000 2.879 68 T HA 0.498 5.912 4.350 1.773 0.000 0.290 68 T C -0.627 174.263 174.700 0.318 0.000 0.993 68 T CA -0.404 61.856 62.100 0.267 0.000 0.975 68 T CB 1.657 70.597 68.868 0.120 0.000 0.981 68 T HN 0.497 nan 8.240 nan 0.000 0.439 69 I N 3.476 124.307 120.570 0.436 0.000 2.437 69 I HA 0.711 5.944 4.170 1.773 0.000 0.298 69 I C -0.137 176.121 176.117 0.236 0.000 0.984 69 I CA -0.013 61.473 61.300 0.309 0.000 1.214 69 I CB 0.912 39.076 38.000 0.273 0.000 1.365 69 I HN 0.810 nan 8.210 nan 0.000 0.469 70 S N 6.143 121.993 115.700 0.251 0.000 2.625 70 S HA 0.841 6.375 4.470 1.773 0.000 0.271 70 S C -1.044 173.687 174.600 0.218 0.000 1.161 70 S CA -1.027 57.281 58.200 0.181 0.000 0.820 70 S CB 2.121 65.404 63.200 0.139 0.000 1.137 70 S HN 0.839 nan 8.310 nan 0.000 0.470 71 R N -0.002 120.540 120.500 0.069 0.000 2.626 71 R HA 0.731 6.135 4.340 1.773 0.000 0.274 71 R C -2.198 174.043 176.300 -0.098 0.000 1.031 71 R CA -0.549 55.516 56.100 -0.060 0.000 0.898 71 R CB 1.302 31.306 30.300 -0.493 0.000 1.222 71 R HN 0.599 nan 8.270 nan 0.000 0.455 72 D N 1.635 122.045 120.400 0.018 0.000 2.440 72 D HA 0.143 5.847 4.640 1.773 0.000 0.239 72 D C -0.339 175.992 176.300 0.052 0.000 1.084 72 D CA -0.444 53.588 54.000 0.053 0.000 0.843 72 D CB 1.580 42.515 40.800 0.226 0.000 1.097 72 D HN 0.703 nan 8.370 nan 0.000 0.531 73 N N 3.172 121.863 118.700 -0.016 0.000 2.188 73 N HA -0.141 5.663 4.740 1.773 0.000 0.184 73 N C 1.659 177.294 175.510 0.208 0.000 1.018 73 N CA 1.759 54.915 53.050 0.176 0.000 0.858 73 N CB 0.093 38.643 38.487 0.105 0.000 0.989 73 N HN 0.458 nan 8.380 nan 0.000 0.426 74 A N 0.450 123.345 122.820 0.125 0.000 1.902 74 A HA -0.116 5.268 4.320 1.773 0.000 0.217 74 A C 1.940 179.597 177.584 0.122 0.000 1.181 74 A CA 1.474 53.575 52.037 0.107 0.000 0.623 74 A CB -0.333 18.712 19.000 0.075 0.000 0.818 74 A HN 0.403 nan 8.150 nan 0.000 0.443 75 K N -0.835 119.654 120.400 0.148 0.000 2.393 75 K HA 0.060 5.443 4.320 1.773 0.000 0.193 75 K C -0.295 176.398 176.600 0.155 0.000 1.026 75 K CA 0.027 56.401 56.287 0.144 0.000 1.064 75 K CB 0.287 32.892 32.500 0.174 0.000 0.833 75 K HN 0.171 nan 8.250 nan 0.000 0.521 76 K N 1.406 121.950 120.400 0.239 0.000 3.156 76 K HA -0.140 5.243 4.320 1.773 0.000 0.266 76 K C -0.829 175.912 176.600 0.236 0.000 0.966 76 K CA 0.934 57.394 56.287 0.288 0.000 0.719 76 K CB -2.331 30.225 32.500 0.094 0.000 1.333 76 K HN 0.203 nan 8.250 nan 0.000 0.468 77 T N -0.357 114.357 114.554 0.266 0.000 2.893 77 T HA 0.536 5.950 4.350 1.773 0.000 0.293 77 T C -0.125 174.581 174.700 0.010 0.000 1.027 77 T CA -0.639 61.481 62.100 0.034 0.000 0.988 77 T CB 2.647 71.412 68.868 -0.171 0.000 1.043 77 T HN -0.024 nan 8.240 nan 0.000 0.461 78 V N 3.067 122.964 119.914 -0.029 0.000 2.667 78 V HA 0.592 5.775 4.120 1.773 0.000 0.308 78 V C -1.286 174.830 176.094 0.037 0.000 1.048 78 V CA -0.799 61.560 62.300 0.099 0.000 0.928 78 V CB 1.302 33.276 31.823 0.251 0.000 1.004 78 V HN 0.826 nan 8.190 nan 0.000 0.444 79 Y N 3.029 123.571 120.300 0.402 0.000 2.499 79 Y HA 0.607 6.223 4.550 1.777 0.000 0.347 79 Y C -0.189 175.828 175.900 0.195 0.000 0.987 79 Y CA -0.821 57.452 58.100 0.289 0.000 1.044 79 Y CB 2.006 40.541 38.460 0.126 0.000 1.245 79 Y HN 0.336 nan 8.280 nan 0.000 0.461 80 L N 3.845 125.055 121.223 -0.023 0.000 2.366 80 L HA 0.391 5.795 4.340 1.773 0.000 0.266 80 L C -0.828 175.860 176.870 -0.303 0.000 1.010 80 L CA -0.688 53.952 54.840 -0.334 0.000 0.879 80 L CB 1.173 42.584 42.059 -1.079 0.000 1.228 80 L HN 0.742 nan 8.230 nan 0.000 0.439 81 Q N 3.666 123.382 119.800 -0.140 0.000 2.354 81 Q HA 0.651 6.055 4.340 1.773 0.000 0.244 81 Q C -1.586 174.233 176.000 -0.301 0.000 0.969 81 Q CA 0.416 56.115 55.803 -0.174 0.000 0.885 81 Q CB 1.325 30.020 28.738 -0.072 0.000 1.241 81 Q HN 0.643 nan 8.270 nan 0.000 0.461 82 L N 2.010 123.297 121.223 0.106 0.000 2.672 82 L HA 0.480 5.884 4.340 1.773 0.000 0.256 82 L C -1.160 175.764 176.870 0.091 0.000 0.946 82 L CA -0.707 54.214 54.840 0.135 0.000 0.889 82 L CB 2.278 44.383 42.059 0.078 0.000 1.441 82 L HN 0.590 nan 8.230 nan 0.000 0.418 83 K N 1.824 122.285 120.400 0.103 0.000 2.328 83 K HA 0.477 5.860 4.320 1.773 0.000 0.246 83 K C -2.069 174.577 176.600 0.077 0.000 0.955 83 K CA -1.708 54.621 56.287 0.070 0.000 0.817 83 K CB 2.185 34.717 32.500 0.053 0.000 1.208 83 K HN 0.101 nan 8.250 nan 0.000 0.432 84 P HA -0.274 nan 4.420 nan 0.000 0.216 84 P C 0.745 178.089 177.300 0.073 0.000 1.150 84 P CA 1.383 64.518 63.100 0.059 0.000 0.843 84 P CB 0.182 31.907 31.700 0.042 0.000 0.787 85 E N -0.715 119.526 120.200 0.068 0.000 2.472 85 E HA -0.161 5.252 4.350 1.773 0.000 0.200 85 E C 0.627 177.292 176.600 0.109 0.000 1.046 85 E CA 0.913 57.356 56.400 0.071 0.000 0.871 85 E CB -0.888 28.840 29.700 0.048 0.000 0.806 85 E HN 0.320 nan 8.360 nan 0.000 0.533 86 D N 1.589 122.082 120.400 0.156 0.000 2.363 86 D HA -0.012 5.691 4.640 1.773 0.000 0.220 86 D C -0.000 176.490 176.300 0.317 0.000 0.994 86 D CA 0.462 54.628 54.000 0.277 0.000 0.890 86 D CB 0.015 41.027 40.800 0.355 0.000 0.906 86 D HN 0.063 nan 8.370 nan 0.000 0.530 87 T N 1.386 116.061 114.554 0.202 0.000 2.853 87 T HA 0.429 5.842 4.350 1.773 0.000 0.298 87 T C 0.262 175.073 174.700 0.185 0.000 0.978 87 T CA 0.046 62.259 62.100 0.188 0.000 1.152 87 T CB 0.983 69.918 68.868 0.112 0.000 0.914 87 T HN 0.179 nan 8.240 nan 0.000 0.539 88 A N 2.907 125.870 122.820 0.239 0.000 2.452 88 A HA 0.529 5.913 4.320 1.773 0.000 0.294 88 A C -1.104 176.602 177.584 0.203 0.000 1.010 88 A CA -0.868 51.244 52.037 0.124 0.000 0.613 88 A CB 0.553 19.514 19.000 -0.066 0.000 1.363 88 A HN 0.565 nan 8.150 nan 0.000 0.463 89 V N 1.248 121.222 119.914 0.101 0.000 2.488 89 V HA 0.372 5.555 4.120 1.773 0.000 0.277 89 V C -0.933 175.241 176.094 0.133 0.000 1.046 89 V CA 0.210 62.607 62.300 0.163 0.000 0.986 89 V CB 0.223 32.099 31.823 0.089 0.000 0.989 89 V HN 0.618 nan 8.190 nan 0.000 0.475 90 Y N 2.672 123.091 120.300 0.197 0.000 2.335 90 Y HA 0.534 6.132 4.550 1.747 0.000 0.339 90 Y C 0.760 176.929 175.900 0.448 0.000 0.987 90 Y CA -0.374 57.922 58.100 0.327 0.000 1.140 90 Y CB 1.755 40.366 38.460 0.251 0.000 1.173 90 Y HN 0.579 nan 8.280 nan 0.000 0.486 91 T N 2.812 117.714 114.554 0.579 0.000 2.863 91 T HA 0.350 5.763 4.350 1.773 0.000 0.285 91 T C -0.937 174.036 174.700 0.454 0.000 1.009 91 T CA -0.558 61.820 62.100 0.464 0.000 0.989 91 T CB 1.359 70.412 68.868 0.309 0.000 1.004 91 T HN 0.722 nan 8.240 nan 0.000 0.455 92 C N 2.345 121.688 119.300 0.073 0.000 2.366 92 C HA 0.934 6.457 4.460 1.773 0.000 0.345 92 C C 0.667 175.606 174.990 -0.085 0.000 1.209 92 C CA 0.062 58.899 59.018 -0.302 0.000 2.050 92 C CB -0.243 27.051 27.740 -0.743 0.000 2.359 92 C HN 1.064 nan 8.230 nan 0.000 0.527 93 G N 2.217 110.878 108.800 -0.231 0.000 2.659 93 G HA2 0.808 5.832 3.960 1.773 0.000 0.296 93 G HA3 0.808 5.832 3.960 1.773 0.000 0.296 93 G C -1.580 173.072 174.900 -0.413 0.000 1.369 93 G CA 0.021 44.762 45.100 -0.598 0.000 0.937 93 G HN 1.326 nan 8.290 nan 0.000 0.485 94 A N -0.340 122.248 122.820 -0.386 0.000 2.386 94 A HA 1.044 6.428 4.320 1.773 0.000 0.311 94 A C 0.352 177.889 177.584 -0.079 0.000 1.068 94 A CA 0.185 52.177 52.037 -0.074 0.000 0.743 94 A CB 1.905 20.918 19.000 0.022 0.000 1.258 94 A HN 2.236 nan 8.150 nan 0.000 0.429 95 G N 0.687 109.616 108.800 0.214 0.000 2.512 95 G HA2 0.510 5.534 3.960 1.773 0.000 0.186 95 G HA3 0.510 5.534 3.960 1.773 0.000 0.186 95 G C -1.489 173.716 174.900 0.508 0.000 1.189 95 G CA -0.710 44.506 45.100 0.192 0.000 0.994 95 G HN 0.683 nan 8.290 nan 0.000 0.506 96 R N -0.083 120.684 120.500 0.445 0.000 2.502 96 R HA 0.438 5.841 4.340 1.773 0.000 0.300 96 R C -0.753 175.609 176.300 0.104 0.000 0.984 96 R CA -0.726 55.534 56.100 0.267 0.000 0.882 96 R CB 2.027 32.447 30.300 0.201 0.000 1.180 96 R HN 0.413 nan 8.270 nan 0.000 0.444 97 I N 3.297 123.734 120.570 -0.221 0.000 2.576 97 I HA -0.198 5.036 4.170 1.773 0.000 0.288 97 I C 1.507 177.465 176.117 -0.265 0.000 1.126 97 I CA 0.781 61.746 61.300 -0.559 0.000 1.362 97 I CB 0.658 38.206 38.000 -0.754 0.000 1.419 97 I HN 0.898 nan 8.210 nan 0.000 0.533 98 S N 5.670 121.384 115.700 0.025 0.000 2.413 98 S HA -0.291 5.242 4.470 1.773 0.000 0.299 98 S C 1.364 175.939 174.600 -0.042 0.000 1.395 98 S CA 2.050 60.243 58.200 -0.011 0.000 1.381 98 S CB -1.492 61.731 63.200 0.038 0.000 1.679 98 S HN 0.909 nan 8.310 nan 0.000 0.753 99 W N 1.714 122.982 121.300 -0.053 0.000 2.595 99 W HA 0.421 6.119 4.660 1.730 0.000 0.257 99 W C 0.224 176.632 176.519 -0.185 0.000 1.267 99 W CA 0.286 57.575 57.345 -0.094 0.000 1.300 99 W CB -1.017 28.409 29.460 -0.057 0.000 1.120 99 W HN 0.246 nan 8.180 nan 0.000 0.618 100 V N 3.053 122.408 119.914 -0.932 0.000 2.572 100 V HA -0.009 5.175 4.120 1.773 0.000 0.291 100 V C 1.117 176.720 176.094 -0.819 0.000 1.039 100 V CA 0.971 62.562 62.300 -1.181 0.000 1.055 100 V CB 1.276 32.036 31.823 -1.772 0.000 0.969 100 V HN 0.062 nan 8.190 nan 0.000 0.482 101 T N 3.388 117.422 114.554 -0.866 0.000 3.034 101 T HA 0.141 5.555 4.350 1.773 0.000 0.248 101 T C 0.074 174.097 174.700 -1.128 0.000 1.040 101 T CA 0.415 61.872 62.100 -1.071 0.000 1.107 101 T CB 0.242 68.147 68.868 -1.606 0.000 0.932 101 T HN 0.599 nan 8.240 nan 0.000 0.474 102 W N 0.335 121.305 121.300 -0.551 0.000 2.883 102 W HA 0.485 6.201 4.660 1.760 0.000 0.335 102 W C -1.606 174.586 176.519 -0.544 0.000 1.083 102 W CA -1.931 55.167 57.345 -0.411 0.000 1.233 102 W CB 0.853 30.111 29.460 -0.337 0.000 1.412 102 W HN 0.132 nan 8.180 nan 0.000 0.490 103 W N 0.913 122.200 121.300 -0.022 0.000 2.689 103 W HA 0.566 6.287 4.660 1.768 0.000 0.340 103 W C 0.765 177.249 176.519 -0.059 0.000 1.060 103 W CA -0.320 56.964 57.345 -0.101 0.000 1.218 103 W CB 1.579 30.947 29.460 -0.152 0.000 1.410 103 W HN 0.392 nan 8.180 nan 0.000 0.528 104 G N 0.614 109.544 108.800 0.216 0.000 2.504 104 G HA2 0.146 5.169 3.960 1.773 0.000 0.257 104 G HA3 0.146 5.169 3.960 1.773 0.000 0.257 104 G C 0.380 175.356 174.900 0.127 0.000 1.451 104 G CA -0.113 45.059 45.100 0.119 0.000 1.059 104 G HN 0.447 nan 8.290 nan 0.000 0.550 105 Q N -0.775 119.083 119.800 0.097 0.000 2.396 105 Q HA 0.287 5.690 4.340 1.773 0.000 0.220 105 Q C 1.049 177.099 176.000 0.083 0.000 0.900 105 Q CA 0.738 56.584 55.803 0.072 0.000 0.925 105 Q CB 0.603 29.377 28.738 0.059 0.000 1.065 105 Q HN 1.323 nan 8.270 nan 0.000 0.535 106 G N 0.899 109.780 108.800 0.137 0.000 2.784 106 G HA2 -0.068 4.955 3.960 1.773 0.000 0.686 106 G HA3 -0.068 4.955 3.960 1.773 0.000 0.686 106 G C -0.956 174.052 174.900 0.181 0.000 1.156 106 G CA -0.188 45.016 45.100 0.174 0.000 0.757 106 G HN 0.126 nan 8.290 nan 0.000 0.642 107 T N 0.206 114.903 114.554 0.239 0.000 2.916 107 T HA 0.604 6.017 4.350 1.773 0.000 0.298 107 T C -0.128 174.691 174.700 0.199 0.000 1.031 107 T CA -0.275 61.938 62.100 0.190 0.000 0.993 107 T CB 1.779 70.758 68.868 0.186 0.000 1.045 107 T HN 1.000 nan 8.240 nan 0.000 0.454 108 Q N 2.807 122.688 119.800 0.136 0.000 2.286 108 Q HA 0.563 5.966 4.340 1.773 0.000 0.257 108 Q C -1.305 174.756 176.000 0.101 0.000 0.941 108 Q CA -0.177 55.706 55.803 0.134 0.000 0.912 108 Q CB 0.900 29.691 28.738 0.089 0.000 1.192 108 Q HN 0.504 nan 8.270 nan 0.000 0.410 109 V N 4.415 124.414 119.914 0.141 0.000 2.444 109 V HA 0.530 5.713 4.120 1.773 0.000 0.294 109 V C -0.643 175.509 176.094 0.096 0.000 1.022 109 V CA -0.601 61.731 62.300 0.053 0.000 0.850 109 V CB 1.999 33.771 31.823 -0.086 0.000 0.992 109 V HN 0.903 nan 8.190 nan 0.000 0.426 110 T N 4.344 118.927 114.554 0.049 0.000 2.848 110 T HA 0.613 6.027 4.350 1.773 0.000 0.285 110 T C -0.618 174.105 174.700 0.037 0.000 0.995 110 T CA -0.458 61.675 62.100 0.055 0.000 0.970 110 T CB 1.776 70.671 68.868 0.045 0.000 0.976 110 T HN 0.312 nan 8.240 nan 0.000 0.441 111 V N 3.527 123.471 119.914 0.050 0.000 2.376 111 V HA 0.482 5.665 4.120 1.773 0.000 0.287 111 V C 0.364 176.481 176.094 0.038 0.000 1.015 111 V CA -0.994 61.331 62.300 0.041 0.000 0.834 111 V CB 1.411 33.268 31.823 0.057 0.000 1.001 111 V HN 1.057 nan 8.190 nan 0.000 0.428 112 S N 3.548 119.264 115.700 0.027 0.000 2.586 112 S HA 0.539 6.073 4.470 1.773 0.000 0.274 112 S C 0.383 174.996 174.600 0.022 0.000 1.281 112 S CA -0.539 57.675 58.200 0.024 0.000 1.035 112 S CB 1.356 64.567 63.200 0.018 0.000 0.962 112 S HN 0.585 nan 8.310 nan 0.000 0.512 113 S N 0.000 115.713 115.700 0.021 0.000 2.498 113 S HA 0.000 5.534 4.470 1.773 0.000 0.327 113 S CA 0.000 58.211 58.200 0.019 0.000 1.107 113 S CB 0.000 63.210 63.200 0.017 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517