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 3cqb_1_B DATA FIRST_RESID 5 DATA SEQUENCE ALRSVGGXVI ESPRNETEHW LLETVGRQAQ QAGIGXPTVA IYDSADINAF DATA SEQUENCE ATGAKRDDSL VAVSTGLLHN XTRDEAEAVL AHEVSHIANG DXVTXTLXQG 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.653 177.584 0.116 0.000 1.274 5 A CA 0.000 52.069 52.037 0.053 0.000 0.836 5 A CB 0.000 19.072 19.000 0.120 0.000 0.831 6 L N 0.623 121.907 121.223 0.101 0.000 2.049 6 L HA 0.190 4.530 4.340 -0.001 0.000 0.203 6 L C 2.330 179.236 176.870 0.060 0.000 1.074 6 L CA 2.261 57.158 54.840 0.094 0.000 0.749 6 L CB -0.330 41.762 42.059 0.055 0.000 0.907 6 L HN 0.480 nan 8.230 nan 0.000 0.439 7 R N -0.595 119.927 120.500 0.037 0.000 2.120 7 R HA -0.155 4.185 4.340 -0.001 0.000 0.234 7 R C 2.315 178.624 176.300 0.016 0.000 1.123 7 R CA 1.536 57.652 56.100 0.026 0.000 0.975 7 R CB -0.233 30.077 30.300 0.017 0.000 0.866 7 R HN 0.648 nan 8.270 nan 0.000 0.446 8 S N -0.463 115.237 115.700 -0.001 0.000 2.481 8 S HA -0.066 4.404 4.470 -0.001 0.000 0.231 8 S C 1.723 176.306 174.600 -0.028 0.000 0.996 8 S CA 0.761 58.947 58.200 -0.023 0.000 0.942 8 S CB 0.263 63.432 63.200 -0.051 0.000 0.768 8 S HN 0.292 nan 8.310 nan 0.000 0.520 9 V N -2.346 117.555 119.914 -0.021 0.000 3.578 9 V HA 0.659 4.779 4.120 -0.001 0.000 0.290 9 V C 1.275 177.416 176.094 0.077 0.000 1.376 9 V CA 0.151 62.438 62.300 -0.021 0.000 1.083 9 V CB -0.837 30.879 31.823 -0.178 0.000 0.911 9 V HN 0.724 nan 8.190 nan 0.000 0.433 10 G N 0.313 109.155 108.800 0.071 0.000 2.198 10 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.260 10 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.260 10 G C 0.675 175.650 174.900 0.126 0.000 1.025 10 G CA 0.404 45.559 45.100 0.091 0.000 0.769 10 G HN 1.420 nan 8.290 nan 0.000 0.507 14 I N 3.001 123.579 120.570 0.014 0.000 2.291 14 I HA 0.338 4.507 4.170 -0.001 0.000 0.292 14 I C 1.222 177.346 176.117 0.012 0.000 1.064 14 I CA 0.047 61.358 61.300 0.017 0.000 1.269 14 I CB 1.116 39.127 38.000 0.019 0.000 1.418 14 I HN 0.761 nan 8.210 nan 0.000 0.485 15 E N 3.396 123.605 120.200 0.014 0.000 2.170 15 E HA -0.028 4.322 4.350 -0.001 0.000 0.191 15 E C 0.306 176.914 176.600 0.013 0.000 0.981 15 E CA 0.545 56.951 56.400 0.011 0.000 0.830 15 E CB 0.371 30.077 29.700 0.011 0.000 0.775 15 E HN 0.737 nan 8.360 nan 0.000 0.470 16 S N 0.215 115.927 115.700 0.020 0.000 2.547 16 S HA 0.383 4.852 4.470 -0.001 0.000 0.270 16 S C -3.002 171.621 174.600 0.037 0.000 1.150 16 S CA -1.549 56.666 58.200 0.026 0.000 0.850 16 S CB 2.028 65.240 63.200 0.019 0.000 1.118 16 S HN -0.204 nan 8.310 nan 0.000 0.461 17 P HA 0.480 nan 4.420 nan 0.000 0.286 17 P C -0.658 176.670 177.300 0.048 0.000 1.269 17 P CA -0.536 62.610 63.100 0.077 0.000 0.787 17 P CB 0.797 32.587 31.700 0.150 0.000 0.920 18 R N 1.880 122.409 120.500 0.048 0.000 2.549 18 R HA 0.190 4.529 4.340 -0.001 0.000 0.344 18 R C -0.033 176.286 176.300 0.031 0.000 0.979 18 R CA -0.194 55.923 56.100 0.028 0.000 1.140 18 R CB 0.185 30.500 30.300 0.024 0.000 1.377 18 R HN 0.631 nan 8.270 nan 0.000 0.541 19 N N -1.857 116.876 118.700 0.055 0.000 3.116 19 N HA 0.056 4.796 4.740 -0.001 0.000 0.244 19 N C 0.106 175.678 175.510 0.103 0.000 1.485 19 N CA -0.775 52.309 53.050 0.057 0.000 0.884 19 N CB 0.531 39.048 38.487 0.051 0.000 1.415 19 N HN -0.382 nan 8.380 nan 0.000 0.524 20 E N -0.260 119.999 120.200 0.098 0.000 2.110 20 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 20 E C 0.888 177.616 176.600 0.212 0.000 0.988 20 E CA 1.779 58.271 56.400 0.154 0.000 0.804 20 E CB -0.460 29.298 29.700 0.096 0.000 0.745 20 E HN 0.730 nan 8.360 nan 0.000 0.458 21 T N 1.230 115.879 114.554 0.159 0.000 2.777 21 T HA -0.111 4.239 4.350 -0.001 0.000 0.266 21 T C 1.751 176.625 174.700 0.291 0.000 1.040 21 T CA 1.183 63.408 62.100 0.208 0.000 1.141 21 T CB -0.092 68.848 68.868 0.122 0.000 0.868 21 T HN 0.247 nan 8.240 nan 0.000 0.444 22 E N -0.058 120.260 120.200 0.198 0.000 2.077 22 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 22 E C 2.121 178.824 176.600 0.172 0.000 0.989 22 E CA 1.068 57.563 56.400 0.159 0.000 0.800 22 E CB -0.173 29.594 29.700 0.111 0.000 0.746 22 E HN 0.518 nan 8.360 nan 0.000 0.452 23 H N -0.161 118.970 119.070 0.102 0.000 2.319 23 H HA -0.206 4.349 4.556 -0.001 0.000 0.299 23 H C 1.726 177.111 175.328 0.096 0.000 1.092 23 H CA 2.162 58.258 56.048 0.080 0.000 1.302 23 H CB -0.447 29.364 29.762 0.083 0.000 1.373 23 H HN 0.326 nan 8.280 nan 0.000 0.497 24 W N 0.266 121.528 121.300 -0.063 0.000 2.358 24 W HA -0.176 4.483 4.660 -0.001 0.000 0.303 24 W C 2.077 178.540 176.519 -0.094 0.000 1.208 24 W CA 1.474 58.746 57.345 -0.121 0.000 1.274 24 W CB -0.641 28.796 29.460 -0.039 0.000 1.138 24 W HN 0.322 nan 8.180 nan 0.000 0.515 25 L N 0.876 121.967 121.223 -0.220 0.000 2.017 25 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 25 L C 2.402 179.025 176.870 -0.413 0.000 1.073 25 L CA 1.994 56.513 54.840 -0.534 0.000 0.745 25 L CB -1.125 40.889 42.059 -0.075 0.000 0.894 25 L HN 0.135 nan 8.230 nan 0.000 0.432 26 L N -0.836 120.253 121.223 -0.223 0.000 2.046 26 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 26 L C 2.620 179.353 176.870 -0.230 0.000 1.077 26 L CA 1.228 55.964 54.840 -0.174 0.000 0.747 26 L CB -0.739 41.277 42.059 -0.072 0.000 0.896 26 L HN 0.321 nan 8.230 nan 0.000 0.432 27 E N -0.372 119.646 120.200 -0.304 0.000 2.106 27 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 27 E C 2.149 178.563 176.600 -0.309 0.000 0.984 27 E CA 1.603 57.827 56.400 -0.293 0.000 0.806 27 E CB -0.266 29.207 29.700 -0.378 0.000 0.750 27 E HN 0.469 nan 8.360 nan 0.000 0.458 28 T N 1.380 115.645 114.554 -0.483 0.000 2.701 28 T HA -0.095 4.255 4.350 -0.001 0.000 0.263 28 T C 2.212 176.723 174.700 -0.315 0.000 1.040 28 T CA 1.254 63.069 62.100 -0.475 0.000 1.147 28 T CB -0.251 68.092 68.868 -0.875 0.000 0.865 28 T HN -0.035 nan 8.240 nan 0.000 0.426 29 V N 1.399 121.124 119.914 -0.316 0.000 2.407 29 V HA -0.084 4.035 4.120 -0.001 0.000 0.248 29 V C 2.854 178.860 176.094 -0.146 0.000 1.055 29 V CA 1.900 64.079 62.300 -0.201 0.000 1.049 29 V CB -1.379 30.337 31.823 -0.178 0.000 0.662 29 V HN 0.607 nan 8.190 nan 0.000 0.455 30 G N -0.224 108.486 108.800 -0.149 0.000 2.446 30 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.217 30 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.217 30 G C 1.719 176.564 174.900 -0.092 0.000 1.168 30 G CA 1.038 46.074 45.100 -0.106 0.000 0.771 30 G HN 0.444 nan 8.290 nan 0.000 0.551 31 R N 0.142 120.577 120.500 -0.108 0.000 2.081 31 R HA -0.074 4.265 4.340 -0.001 0.000 0.235 31 R C 2.682 178.940 176.300 -0.071 0.000 1.131 31 R CA 1.742 57.793 56.100 -0.083 0.000 0.960 31 R CB -0.302 29.945 30.300 -0.088 0.000 0.856 31 R HN 0.456 nan 8.270 nan 0.000 0.436 32 Q N -0.318 119.432 119.800 -0.084 0.000 2.079 32 Q HA -0.087 4.252 4.340 -0.001 0.000 0.200 32 Q C 2.148 178.113 176.000 -0.060 0.000 0.974 32 Q CA 1.590 57.352 55.803 -0.068 0.000 0.840 32 Q CB -0.083 28.611 28.738 -0.074 0.000 0.898 32 Q HN 0.438 nan 8.270 nan 0.000 0.430 33 A N 0.978 123.760 122.820 -0.064 0.000 1.877 33 A HA -0.297 4.022 4.320 -0.001 0.000 0.216 33 A C 2.035 179.593 177.584 -0.044 0.000 1.186 33 A CA 1.721 53.726 52.037 -0.053 0.000 0.620 33 A CB -0.687 18.281 19.000 -0.054 0.000 0.822 33 A HN 0.402 nan 8.150 nan 0.000 0.443 34 Q N -0.517 119.256 119.800 -0.045 0.000 2.077 34 Q HA -0.294 4.046 4.340 -0.001 0.000 0.206 34 Q C 2.204 178.184 176.000 -0.033 0.000 0.989 34 Q CA 2.232 58.014 55.803 -0.036 0.000 0.853 34 Q CB -0.236 28.481 28.738 -0.036 0.000 0.907 34 Q HN 0.786 nan 8.270 nan 0.000 0.418 35 Q N -0.741 119.038 119.800 -0.035 0.000 2.170 35 Q HA -0.106 4.234 4.340 -0.001 0.000 0.203 35 Q C 1.750 177.731 176.000 -0.032 0.000 0.976 35 Q CA 1.195 56.980 55.803 -0.031 0.000 0.858 35 Q CB -0.059 28.661 28.738 -0.030 0.000 0.907 35 Q HN 0.479 nan 8.270 nan 0.000 0.433 36 A N -0.060 122.738 122.820 -0.037 0.000 2.251 36 A HA 0.305 4.624 4.320 -0.001 0.000 0.209 36 A C 1.425 178.988 177.584 -0.034 0.000 1.187 36 A CA 0.671 52.684 52.037 -0.040 0.000 0.823 36 A CB -0.215 18.756 19.000 -0.049 0.000 0.846 36 A HN 0.433 nan 8.150 nan 0.000 0.486 37 G N -0.245 108.537 108.800 -0.029 0.000 2.147 37 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.244 37 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.244 37 G C 0.135 175.021 174.900 -0.023 0.000 1.005 37 G CA 0.474 45.559 45.100 -0.024 0.000 0.713 37 G HN 1.350 nan 8.290 nan 0.000 0.515 38 I N -2.440 118.114 120.570 -0.027 0.000 2.910 38 I HA 0.919 5.088 4.170 -0.001 0.000 0.310 38 I C 0.944 177.046 176.117 -0.024 0.000 1.043 38 I CA -0.999 60.287 61.300 -0.024 0.000 1.053 38 I CB 1.512 39.497 38.000 -0.026 0.000 1.242 38 I HN 0.169 nan 8.210 nan 0.000 0.452 42 T N 0.470 115.007 114.554 -0.029 0.000 2.928 42 T HA 0.399 4.749 4.350 -0.001 0.000 0.305 42 T C 0.035 174.708 174.700 -0.045 0.000 1.035 42 T CA 0.025 62.108 62.100 -0.028 0.000 1.145 42 T CB 0.260 69.118 68.868 -0.018 0.000 0.963 42 T HN 0.239 nan 8.240 nan 0.000 0.545 43 V N 2.289 122.177 119.914 -0.043 0.000 2.495 43 V HA 0.808 4.928 4.120 -0.001 0.000 0.298 43 V C 0.062 176.134 176.094 -0.037 0.000 1.031 43 V CA -0.819 61.447 62.300 -0.056 0.000 0.871 43 V CB 1.451 33.235 31.823 -0.064 0.000 0.988 43 V HN 1.112 nan 8.190 nan 0.000 0.432 44 A N 5.193 127.986 122.820 -0.046 0.000 2.515 44 A HA 0.949 5.268 4.320 -0.001 0.000 0.296 44 A C -1.223 176.370 177.584 0.015 0.000 1.094 44 A CA -0.598 51.431 52.037 -0.012 0.000 0.718 44 A CB 1.544 20.533 19.000 -0.018 0.000 1.307 44 A HN 0.706 nan 8.150 nan 0.000 0.408 45 I N 1.239 121.845 120.570 0.059 0.000 2.530 45 I HA 0.559 4.729 4.170 -0.001 0.000 0.297 45 I C -0.732 175.483 176.117 0.163 0.000 1.011 45 I CA -0.718 60.632 61.300 0.084 0.000 1.107 45 I CB 1.864 39.894 38.000 0.049 0.000 1.285 45 I HN 0.826 nan 8.210 nan 0.000 0.436 46 Y N 2.412 122.722 120.300 0.016 0.000 2.605 46 Y HA 0.555 5.104 4.550 -0.001 0.000 0.343 46 Y C -1.223 174.708 175.900 0.052 0.000 1.036 46 Y CA -1.327 56.801 58.100 0.047 0.000 1.065 46 Y CB 1.130 39.645 38.460 0.092 0.000 1.288 46 Y HN 0.356 nan 8.280 nan 0.000 0.481 47 D N 2.240 122.624 120.400 -0.026 0.000 2.316 47 D HA 0.348 4.988 4.640 -0.001 0.000 0.245 47 D C -0.966 175.221 176.300 -0.189 0.000 1.171 47 D CA 0.308 54.236 54.000 -0.121 0.000 0.856 47 D CB 1.629 42.429 40.800 0.001 0.000 1.090 47 D HN 0.548 nan 8.370 nan 0.000 0.476 48 S N 0.526 116.052 115.700 -0.290 0.000 2.535 48 S HA 0.453 4.923 4.470 -0.001 0.000 0.272 48 S C 0.431 174.958 174.600 -0.122 0.000 1.149 48 S CA -0.448 57.657 58.200 -0.158 0.000 0.888 48 S CB 1.571 64.684 63.200 -0.146 0.000 1.110 48 S HN 0.321 nan 8.310 nan 0.000 0.463 49 A N 2.539 125.325 122.820 -0.058 0.000 2.067 49 A HA 0.135 4.454 4.320 -0.001 0.000 0.219 49 A C 0.528 178.101 177.584 -0.018 0.000 1.158 49 A CA 0.958 52.968 52.037 -0.044 0.000 0.661 49 A CB -0.584 18.399 19.000 -0.029 0.000 0.801 49 A HN 0.811 nan 8.150 nan 0.000 0.452 50 D N -0.466 119.931 120.400 -0.004 0.000 2.400 50 D HA 0.240 4.880 4.640 -0.001 0.000 0.238 50 D C -0.112 176.201 176.300 0.020 0.000 1.157 50 D CA 0.227 54.242 54.000 0.025 0.000 0.889 50 D CB 0.535 41.372 40.800 0.062 0.000 1.199 50 D HN 0.257 nan 8.370 nan 0.000 0.436 51 I N 2.088 122.683 120.570 0.041 0.000 2.281 51 I HA 0.128 4.297 4.170 -0.001 0.000 0.293 51 I C 0.256 176.420 176.117 0.079 0.000 1.085 51 I CA -0.152 61.178 61.300 0.049 0.000 1.257 51 I CB -0.066 37.963 38.000 0.047 0.000 1.430 51 I HN 0.202 nan 8.210 nan 0.000 0.489 52 N N 5.097 123.858 118.700 0.102 0.000 2.264 52 N HA 0.779 5.518 4.740 -0.001 0.000 0.288 52 N C -1.553 174.084 175.510 0.212 0.000 1.094 52 N CA -0.464 52.694 53.050 0.180 0.000 0.817 52 N CB 2.007 40.658 38.487 0.272 0.000 1.604 52 N HN 0.534 nan 8.380 nan 0.000 0.473 53 A N 1.750 124.699 122.820 0.214 0.000 2.414 53 A HA 0.765 5.084 4.320 -0.001 0.000 0.306 53 A C -1.466 176.264 177.584 0.244 0.000 1.054 53 A CA -0.639 51.506 52.037 0.181 0.000 0.724 53 A CB 0.410 19.477 19.000 0.111 0.000 1.267 53 A HN 0.674 nan 8.150 nan 0.000 0.418 54 F N -0.060 119.953 119.950 0.104 0.000 2.603 54 F HA 0.953 5.479 4.527 -0.001 0.000 0.317 54 F C -0.248 175.566 175.800 0.024 0.000 1.066 54 F CA -0.784 57.240 58.000 0.039 0.000 0.941 54 F CB 1.775 40.770 39.000 -0.009 0.000 1.291 54 F HN 0.989 nan 8.300 nan 0.000 0.472 55 A N 1.261 124.223 122.820 0.237 0.000 2.594 55 A HA 0.749 5.069 4.320 -0.001 0.000 0.295 55 A C -1.275 176.393 177.584 0.141 0.000 1.071 55 A CA -0.474 51.623 52.037 0.100 0.000 0.685 55 A CB 1.608 20.639 19.000 0.051 0.000 1.285 55 A HN 1.174 nan 8.150 nan 0.000 0.405 56 T N -0.460 114.151 114.554 0.095 0.000 2.933 56 T HA 0.592 4.941 4.350 -0.001 0.000 0.305 56 T C 0.268 174.993 174.700 0.042 0.000 1.092 56 T CA 0.448 62.592 62.100 0.075 0.000 1.008 56 T CB 1.422 70.339 68.868 0.083 0.000 1.102 56 T HN 1.683 nan 8.240 nan 0.000 0.469 57 G N 1.903 110.724 108.800 0.035 0.000 3.863 57 G HA2 0.562 4.521 3.960 -0.001 0.000 0.290 57 G HA3 0.562 4.521 3.960 -0.001 0.000 0.290 57 G C 0.498 175.409 174.900 0.017 0.000 1.018 57 G CA 0.185 45.297 45.100 0.020 0.000 0.824 57 G HN 1.051 nan 8.290 nan 0.000 0.507 58 A N 0.512 123.343 122.820 0.020 0.000 2.483 58 A HA 0.391 4.711 4.320 -0.001 0.000 0.238 58 A C 1.440 179.029 177.584 0.009 0.000 1.070 58 A CA 0.119 52.164 52.037 0.013 0.000 0.770 58 A CB 0.517 19.523 19.000 0.010 0.000 1.008 58 A HN 0.324 nan 8.150 nan 0.000 0.497 59 K N 0.798 121.201 120.400 0.005 0.000 2.089 59 K HA -0.255 4.065 4.320 -0.001 0.000 0.210 59 K C 2.146 178.748 176.600 0.003 0.000 1.048 59 K CA 2.198 58.486 56.287 0.003 0.000 0.926 59 K CB -0.223 32.278 32.500 0.002 0.000 0.714 59 K HN 0.845 nan 8.250 nan 0.000 0.448 60 R N 1.438 121.939 120.500 0.003 0.000 2.127 60 R HA -0.116 4.224 4.340 -0.001 0.000 0.238 60 R C 0.085 176.388 176.300 0.004 0.000 1.134 60 R CA 1.669 57.770 56.100 0.001 0.000 0.975 60 R CB -0.797 29.502 30.300 -0.002 0.000 0.865 60 R HN 0.329 nan 8.270 nan 0.000 0.447 61 D N -0.004 120.401 120.400 0.008 0.000 2.384 61 D HA 0.221 4.860 4.640 -0.001 0.000 0.250 61 D C -0.929 175.379 176.300 0.012 0.000 1.029 61 D CA -0.959 53.049 54.000 0.013 0.000 0.990 61 D CB 0.658 41.473 40.800 0.024 0.000 1.175 61 D HN -0.145 nan 8.370 nan 0.000 0.532 62 D N -0.158 120.249 120.400 0.013 0.000 2.382 62 D HA 0.138 4.777 4.640 -0.001 0.000 0.245 62 D C -0.048 176.258 176.300 0.011 0.000 1.120 62 D CA -0.037 53.968 54.000 0.009 0.000 0.890 62 D CB 1.108 41.913 40.800 0.008 0.000 1.201 62 D HN 0.305 nan 8.370 nan 0.000 0.433 63 S N 1.391 117.094 115.700 0.004 0.000 2.537 63 S HA 0.266 4.735 4.470 -0.001 0.000 0.286 63 S C -0.485 174.112 174.600 -0.004 0.000 1.299 63 S CA -0.299 57.902 58.200 0.002 0.000 1.067 63 S CB 0.011 63.207 63.200 -0.006 0.000 0.864 63 S HN 0.353 nan 8.310 nan 0.000 0.494 64 L N 5.387 126.608 121.223 -0.004 0.000 2.472 64 L HA 0.733 5.072 4.340 -0.001 0.000 0.260 64 L C -1.652 175.182 176.870 -0.060 0.000 0.963 64 L CA -0.468 54.356 54.840 -0.027 0.000 0.829 64 L CB 2.103 44.159 42.059 -0.005 0.000 1.348 64 L HN 0.452 nan 8.230 nan 0.000 0.408 65 V N 3.662 123.513 119.914 -0.105 0.000 2.531 65 V HA 0.932 5.052 4.120 -0.001 0.000 0.301 65 V C -0.238 175.716 176.094 -0.234 0.000 1.034 65 V CA -0.107 62.103 62.300 -0.149 0.000 0.865 65 V CB 1.426 33.188 31.823 -0.101 0.000 0.995 65 V HN 0.998 nan 8.190 nan 0.000 0.424 66 A N 4.703 127.259 122.820 -0.439 0.000 2.343 66 A HA 0.917 5.236 4.320 -0.001 0.000 0.308 66 A C -0.639 176.804 177.584 -0.235 0.000 1.092 66 A CA -0.602 51.160 52.037 -0.459 0.000 0.751 66 A CB 1.794 20.195 19.000 -0.997 0.000 1.203 66 A HN 1.354 nan 8.150 nan 0.000 0.452 67 V N 1.036 120.947 119.914 -0.005 0.000 2.715 67 V HA 0.874 4.993 4.120 -0.001 0.000 0.310 67 V C 0.287 176.403 176.094 0.037 0.000 1.054 67 V CA -0.214 62.127 62.300 0.069 0.000 0.928 67 V CB 1.250 33.111 31.823 0.065 0.000 1.007 67 V HN 1.262 nan 8.190 nan 0.000 0.437 68 S N 1.741 117.385 115.700 -0.092 0.000 2.603 68 S HA 0.228 4.697 4.470 -0.001 0.000 0.268 68 S C 1.385 175.858 174.600 -0.212 0.000 1.317 68 S CA 0.252 58.167 58.200 -0.475 0.000 1.012 68 S CB 1.053 63.964 63.200 -0.482 0.000 0.926 68 S HN 1.453 nan 8.310 nan 0.000 0.539 69 T N -0.682 113.734 114.554 -0.231 0.000 2.759 69 T HA -0.027 4.322 4.350 -0.001 0.000 0.269 69 T C 1.973 176.645 174.700 -0.047 0.000 1.042 69 T CA 1.252 63.292 62.100 -0.100 0.000 1.140 69 T CB -1.403 67.403 68.868 -0.103 0.000 0.864 69 T HN 0.857 nan 8.240 nan 0.000 0.455 70 G N 1.344 110.097 108.800 -0.078 0.000 2.422 70 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.218 70 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.218 70 G C 1.457 176.382 174.900 0.042 0.000 1.146 70 G CA 0.766 45.862 45.100 -0.005 0.000 0.769 70 G HN 0.537 nan 8.290 nan 0.000 0.547 71 L N 0.014 121.246 121.223 0.016 0.000 2.017 71 L HA 0.025 4.365 4.340 -0.001 0.000 0.208 71 L C 2.786 179.682 176.870 0.044 0.000 1.073 71 L CA 1.150 56.016 54.840 0.042 0.000 0.745 71 L CB -0.179 41.916 42.059 0.059 0.000 0.894 71 L HN 0.194 nan 8.230 nan 0.000 0.432 72 L N -0.953 120.299 121.223 0.049 0.000 2.131 72 L HA -0.261 4.079 4.340 -0.001 0.000 0.210 72 L C 2.671 179.553 176.870 0.020 0.000 1.092 72 L CA 1.291 56.153 54.840 0.036 0.000 0.759 72 L CB -0.934 41.160 42.059 0.059 0.000 0.903 72 L HN 0.482 nan 8.230 nan 0.000 0.435 73 H N -0.079 118.965 119.070 -0.043 0.000 2.428 73 H HA 0.022 4.578 4.556 -0.000 0.000 0.296 73 H C 0.678 175.978 175.328 -0.047 0.000 1.062 73 H CA 0.649 56.669 56.048 -0.046 0.000 1.350 73 H CB 0.521 30.260 29.762 -0.038 0.000 1.403 73 H HN 0.342 nan 8.280 nan 0.000 0.533 77 R N 0.280 120.611 120.500 -0.283 0.000 2.091 77 R HA -0.093 4.247 4.340 -0.001 0.000 0.238 77 R C 1.494 177.823 176.300 0.048 0.000 1.136 77 R CA 2.142 58.050 56.100 -0.319 0.000 0.959 77 R CB -0.478 29.539 30.300 -0.472 0.000 0.856 77 R HN 0.636 nan 8.270 nan 0.000 0.437 78 D N 0.413 120.825 120.400 0.020 0.000 2.123 78 D HA -0.153 4.487 4.640 -0.001 0.000 0.196 78 D C 1.762 178.107 176.300 0.076 0.000 0.992 78 D CA 1.276 55.316 54.000 0.067 0.000 0.833 78 D CB -0.125 40.693 40.800 0.029 0.000 0.954 78 D HN 0.346 nan 8.370 nan 0.000 0.455 79 E N 0.543 120.769 120.200 0.043 0.000 2.051 79 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 79 E C 2.109 178.764 176.600 0.092 0.000 0.991 79 E CA 1.099 57.528 56.400 0.049 0.000 0.799 79 E CB -0.068 29.643 29.700 0.018 0.000 0.748 79 E HN 0.199 nan 8.360 nan 0.000 0.449 80 A N 1.354 124.253 122.820 0.132 0.000 1.930 80 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 80 A C 2.080 179.819 177.584 0.258 0.000 1.175 80 A CA 1.598 53.768 52.037 0.223 0.000 0.627 80 A CB -0.472 18.728 19.000 0.333 0.000 0.815 80 A HN 0.290 nan 8.150 nan 0.000 0.443 81 E N 0.109 120.491 120.200 0.303 0.000 2.058 81 E HA -0.184 4.166 4.350 -0.001 0.000 0.194 81 E C 2.110 178.777 176.600 0.112 0.000 0.997 81 E CA 1.295 57.811 56.400 0.194 0.000 0.801 81 E CB -0.307 29.514 29.700 0.201 0.000 0.746 81 E HN 0.523 nan 8.360 nan 0.000 0.450 82 A N 0.541 123.425 122.820 0.107 0.000 1.883 82 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 82 A C 2.448 180.094 177.584 0.102 0.000 1.186 82 A CA 1.699 53.786 52.037 0.084 0.000 0.624 82 A CB -0.819 18.218 19.000 0.062 0.000 0.822 82 A HN 0.247 nan 8.150 nan 0.000 0.444 83 V N 0.041 120.020 119.914 0.108 0.000 2.295 83 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 83 V C 2.582 178.759 176.094 0.139 0.000 1.049 83 V CA 2.061 64.438 62.300 0.128 0.000 1.024 83 V CB -0.772 31.121 31.823 0.116 0.000 0.648 83 V HN 0.571 nan 8.190 nan 0.000 0.447 84 L N -0.058 121.224 121.223 0.099 0.000 2.056 84 L HA -0.132 4.208 4.340 -0.001 0.000 0.207 84 L C 2.736 179.630 176.870 0.040 0.000 1.078 84 L CA 1.457 56.327 54.840 0.050 0.000 0.749 84 L CB -0.815 41.236 42.059 -0.013 0.000 0.901 84 L HN 0.355 nan 8.230 nan 0.000 0.433 85 A N -0.469 122.379 122.820 0.047 0.000 1.908 85 A HA -0.313 4.007 4.320 -0.001 0.000 0.218 85 A C 2.123 179.734 177.584 0.045 0.000 1.181 85 A CA 2.088 54.142 52.037 0.030 0.000 0.627 85 A CB -0.847 18.175 19.000 0.037 0.000 0.818 85 A HN 0.502 nan 8.150 nan 0.000 0.445 86 H N -0.148 118.932 119.070 0.017 0.000 2.353 86 H HA -0.055 4.502 4.556 0.001 0.000 0.300 86 H C 1.982 177.352 175.328 0.070 0.000 1.090 86 H CA 1.985 58.047 56.048 0.022 0.000 1.327 86 H CB -0.042 29.760 29.762 0.068 0.000 1.383 86 H HN 0.605 nan 8.280 nan 0.000 0.508 87 E N -0.476 119.791 120.200 0.112 0.000 2.106 87 E HA -0.116 4.234 4.350 -0.001 0.000 0.192 87 E C 2.378 178.996 176.600 0.029 0.000 0.984 87 E CA 1.109 57.581 56.400 0.120 0.000 0.806 87 E CB 0.063 29.839 29.700 0.126 0.000 0.750 87 E HN 0.301 nan 8.360 nan 0.000 0.458 88 V N 1.832 121.736 119.914 -0.018 0.000 2.392 88 V HA -0.290 3.829 4.120 -0.001 0.000 0.249 88 V C 2.668 178.708 176.094 -0.090 0.000 1.059 88 V CA 2.059 64.332 62.300 -0.045 0.000 1.051 88 V CB -0.706 31.086 31.823 -0.050 0.000 0.658 88 V HN 0.369 nan 8.190 nan 0.000 0.455 89 S N -0.613 114.979 115.700 -0.179 0.000 2.383 89 S HA -0.286 4.183 4.470 -0.001 0.000 0.229 89 S C 1.930 176.342 174.600 -0.314 0.000 1.030 89 S CA 1.672 59.707 58.200 -0.275 0.000 1.002 89 S CB -0.633 62.336 63.200 -0.386 0.000 0.829 89 S HN 0.718 nan 8.310 nan 0.000 0.467 90 H N 1.374 120.346 119.070 -0.164 0.000 2.363 90 H HA 0.155 4.711 4.556 -0.001 0.000 0.301 90 H C 2.280 177.574 175.328 -0.058 0.000 1.074 90 H CA 1.465 57.448 56.048 -0.108 0.000 1.354 90 H CB -0.456 29.244 29.762 -0.102 0.000 1.397 90 H HN 0.433 nan 8.280 nan 0.000 0.516 91 I N 0.879 121.485 120.570 0.061 0.000 2.151 91 I HA -0.292 3.877 4.170 -0.001 0.000 0.243 91 I C 2.728 178.847 176.117 0.002 0.000 1.080 91 I CA 1.247 62.563 61.300 0.027 0.000 1.339 91 I CB -0.347 37.656 38.000 0.006 0.000 1.039 91 I HN 0.161 nan 8.210 nan 0.000 0.409 92 A N 0.393 123.198 122.820 -0.025 0.000 2.067 92 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 92 A C 1.829 179.399 177.584 -0.024 0.000 1.158 92 A CA 1.533 53.551 52.037 -0.031 0.000 0.661 92 A CB -0.507 18.463 19.000 -0.051 0.000 0.801 92 A HN 0.416 nan 8.150 nan 0.000 0.452 93 N N -0.680 118.009 118.700 -0.018 0.000 2.398 93 N HA 0.138 4.877 4.740 -0.001 0.000 0.188 93 N C 1.090 176.610 175.510 0.016 0.000 1.122 93 N CA 0.993 54.041 53.050 -0.002 0.000 0.866 93 N CB 0.185 38.678 38.487 0.009 0.000 0.970 93 N HN 0.603 nan 8.380 nan 0.000 0.462 94 G N 0.539 109.349 108.800 0.017 0.000 2.147 94 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.244 94 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.244 94 G C -0.443 174.473 174.900 0.026 0.000 1.005 94 G CA 0.156 45.267 45.100 0.018 0.000 0.713 94 G HN 0.266 nan 8.290 nan 0.000 0.515 104 G N 0.000 108.802 108.800 0.003 0.000 5.446 104 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 104 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 104 G CA 0.000 45.101 45.100 0.002 0.000 0.502 104 G HN 0.000 nan 8.290 nan 0.000 0.925