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 2wc8_1_A DATA FIRST_RESID 0 DATA SEQUENCE STKLEEHLEG IVNIFHQYSV RKGHFDTLSK GELKQLLTKE LANTIKNIKD DATA SEQUENCE KAVIDEIFQG LDAXXXXQVD FQEFISLVAI ALKAAHYHTH KE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.588 174.600 -0.019 0.000 1.055 0 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 0 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 1 T N 0.836 115.380 114.554 -0.016 0.000 2.788 1 T HA 0.419 4.774 4.350 0.009 0.000 0.287 1 T C 1.268 175.940 174.700 -0.045 0.000 1.007 1 T CA -0.411 61.678 62.100 -0.019 0.000 1.005 1 T CB 0.496 69.362 68.868 -0.004 0.000 1.012 1 T HN 0.562 nan 8.240 nan 0.000 0.530 2 K N -0.251 120.119 120.400 -0.049 0.000 2.074 2 K HA -0.094 4.231 4.320 0.009 0.000 0.209 2 K C 2.028 178.559 176.600 -0.114 0.000 1.048 2 K CA 1.238 57.460 56.287 -0.109 0.000 0.926 2 K CB -0.492 31.980 32.500 -0.045 0.000 0.713 2 K HN 0.434 nan 8.250 nan 0.000 0.444 3 L N 1.969 123.204 121.223 0.020 0.000 2.017 3 L HA -0.185 4.161 4.340 0.009 0.000 0.208 3 L C 1.801 178.710 176.870 0.065 0.000 1.073 3 L CA 1.838 56.741 54.840 0.105 0.000 0.745 3 L CB -0.331 41.776 42.059 0.081 0.000 0.894 3 L HN 0.144 nan 8.230 nan 0.000 0.432 4 E N -0.598 119.611 120.200 0.016 0.000 2.110 4 E HA -0.231 4.125 4.350 0.009 0.000 0.193 4 E C 2.012 178.609 176.600 -0.004 0.000 0.988 4 E CA 1.294 57.704 56.400 0.016 0.000 0.804 4 E CB -0.113 29.590 29.700 0.005 0.000 0.745 4 E HN 0.619 nan 8.360 nan 0.000 0.458 5 E N 0.042 120.197 120.200 -0.074 0.000 2.118 5 E HA -0.210 4.145 4.350 0.009 0.000 0.195 5 E C 2.020 178.576 176.600 -0.073 0.000 0.992 5 E CA 1.006 57.339 56.400 -0.112 0.000 0.804 5 E CB -0.069 29.503 29.700 -0.214 0.000 0.741 5 E HN 0.388 nan 8.360 nan 0.000 0.458 6 H N 0.316 119.408 119.070 0.037 0.000 2.357 6 H HA -0.060 4.501 4.556 0.007 0.000 0.301 6 H C 2.334 177.697 175.328 0.058 0.000 1.082 6 H CA 0.932 57.008 56.048 0.045 0.000 1.342 6 H CB -0.250 29.534 29.762 0.037 0.000 1.389 6 H HN 0.169 nan 8.280 nan 0.000 0.511 7 L N 0.510 121.836 121.223 0.172 0.000 2.046 7 L HA -0.160 4.185 4.340 0.009 0.000 0.208 7 L C 2.394 179.335 176.870 0.119 0.000 1.077 7 L CA 1.273 56.193 54.840 0.133 0.000 0.747 7 L CB -0.367 41.751 42.059 0.097 0.000 0.896 7 L HN 0.240 nan 8.230 nan 0.000 0.432 8 E N 0.011 120.262 120.200 0.085 0.000 2.150 8 E HA -0.149 4.206 4.350 0.009 0.000 0.193 8 E C 2.219 178.874 176.600 0.092 0.000 0.985 8 E CA 0.975 57.415 56.400 0.066 0.000 0.814 8 E CB -0.232 29.492 29.700 0.039 0.000 0.752 8 E HN 0.543 nan 8.360 nan 0.000 0.466 9 G N 0.933 109.801 108.800 0.113 0.000 2.403 9 G HA2 -0.191 3.774 3.960 0.009 0.000 0.216 9 G HA3 -0.191 3.774 3.960 0.009 0.000 0.216 9 G C 1.576 176.579 174.900 0.172 0.000 1.154 9 G CA 0.319 45.499 45.100 0.132 0.000 0.784 9 G HN 0.103 nan 8.290 nan 0.000 0.538 10 I N 0.505 121.193 120.570 0.198 0.000 2.179 10 I HA -0.161 4.015 4.170 0.009 0.000 0.242 10 I C 2.768 179.084 176.117 0.332 0.000 1.088 10 I CA 0.552 62.014 61.300 0.270 0.000 1.357 10 I CB -0.271 37.879 38.000 0.250 0.000 1.051 10 I HN 0.011 nan 8.210 nan 0.000 0.409 11 V N 1.102 121.152 119.914 0.227 0.000 2.332 11 V HA -0.326 3.800 4.120 0.009 0.000 0.248 11 V C 2.188 178.308 176.094 0.044 0.000 1.055 11 V CA 2.510 64.835 62.300 0.042 0.000 1.038 11 V CB -1.055 30.675 31.823 -0.155 0.000 0.651 11 V HN 0.521 nan 8.190 nan 0.000 0.450 12 N N 0.069 118.848 118.700 0.131 0.000 2.120 12 N HA -0.146 4.599 4.740 0.009 0.000 0.188 12 N C 1.674 177.301 175.510 0.195 0.000 1.024 12 N CA 1.539 54.692 53.050 0.172 0.000 0.852 12 N CB -0.210 38.356 38.487 0.132 0.000 1.003 12 N HN 0.487 nan 8.380 nan 0.000 0.424 13 I N -0.559 120.139 120.570 0.212 0.000 2.252 13 I HA -0.192 3.983 4.170 0.009 0.000 0.245 13 I C 1.800 178.055 176.117 0.230 0.000 1.102 13 I CA 0.674 62.114 61.300 0.233 0.000 1.385 13 I CB -0.378 37.767 38.000 0.242 0.000 1.064 13 I HN 0.176 nan 8.210 nan 0.000 0.414 14 F N 1.608 121.565 119.950 0.010 0.000 2.065 14 F HA -0.341 4.191 4.527 0.009 0.000 0.298 14 F C 2.543 178.363 175.800 0.033 0.000 1.112 14 F CA 2.138 60.026 58.000 -0.185 0.000 1.212 14 F CB -0.638 38.239 39.000 -0.204 0.000 0.975 14 F HN 0.105 nan 8.300 nan 0.000 0.476 15 H N -1.043 118.092 119.070 0.109 0.000 2.421 15 H HA -0.143 4.419 4.556 0.009 0.000 0.298 15 H C 2.085 177.365 175.328 -0.080 0.000 1.087 15 H CA 0.891 56.934 56.048 -0.009 0.000 1.330 15 H CB 0.072 29.878 29.762 0.073 0.000 1.388 15 H HN 0.318 nan 8.280 nan 0.000 0.526 16 Q N -0.067 119.793 119.800 0.101 0.000 2.224 16 Q HA -0.145 4.200 4.340 0.009 0.000 0.203 16 Q C 1.497 177.415 176.000 -0.136 0.000 0.970 16 Q CA 1.246 57.041 55.803 -0.015 0.000 0.865 16 Q CB -0.291 28.444 28.738 -0.005 0.000 0.922 16 Q HN 0.649 nan 8.270 nan 0.000 0.445 17 Y N 1.001 121.198 120.300 -0.173 0.000 2.231 17 Y HA -0.132 4.423 4.550 0.009 0.000 0.294 17 Y C 2.809 178.554 175.900 -0.258 0.000 1.120 17 Y CA 1.308 59.282 58.100 -0.211 0.000 1.141 17 Y CB -0.083 38.219 38.460 -0.262 0.000 1.022 17 Y HN 0.200 nan 8.280 nan 0.000 0.523 18 S N -0.933 114.609 115.700 -0.264 0.000 2.402 18 S HA -0.159 4.316 4.470 0.009 0.000 0.229 18 S C 2.025 176.575 174.600 -0.085 0.000 1.021 18 S CA 1.078 59.107 58.200 -0.285 0.000 0.974 18 S CB -0.987 61.880 63.200 -0.556 0.000 0.800 18 S HN 0.244 nan 8.310 nan 0.000 0.484 19 V N 2.081 121.960 119.914 -0.057 0.000 2.759 19 V HA -0.052 4.073 4.120 0.009 0.000 0.256 19 V C 2.600 178.668 176.094 -0.044 0.000 1.080 19 V CA 1.508 63.789 62.300 -0.033 0.000 1.101 19 V CB -0.698 31.083 31.823 -0.070 0.000 0.698 19 V HN 0.490 nan 8.190 nan 0.000 0.477 20 R N 0.031 120.491 120.500 -0.066 0.000 2.075 20 R HA 0.013 4.358 4.340 0.009 0.000 0.232 20 R C 0.533 176.811 176.300 -0.037 0.000 1.126 20 R CA 0.997 57.058 56.100 -0.065 0.000 0.963 20 R CB -0.003 30.242 30.300 -0.091 0.000 0.858 20 R HN 0.443 nan 8.270 nan 0.000 0.435 21 K N -0.980 119.406 120.400 -0.024 0.000 2.482 21 K HA 0.426 4.751 4.320 0.009 0.000 0.257 21 K C 0.052 176.654 176.600 0.004 0.000 0.969 21 K CA -0.296 55.986 56.287 -0.007 0.000 0.842 21 K CB 2.291 34.790 32.500 -0.001 0.000 1.359 21 K HN 0.135 nan 8.250 nan 0.000 0.441 22 G N 1.068 109.877 108.800 0.014 0.000 2.582 22 G HA2 -0.344 3.621 3.960 0.009 0.000 0.288 22 G HA3 -0.344 3.621 3.960 0.009 0.000 0.288 22 G C -0.442 174.477 174.900 0.032 0.000 1.247 22 G CA 0.361 45.480 45.100 0.032 0.000 0.972 22 G HN 0.837 nan 8.290 nan 0.000 0.557 23 H N 1.187 120.229 119.070 -0.046 0.000 2.764 23 H HA 0.406 4.968 4.556 0.009 0.000 0.341 23 H C 1.658 176.936 175.328 -0.083 0.000 1.072 23 H CA 0.553 56.526 56.048 -0.126 0.000 1.444 23 H CB 0.162 29.807 29.762 -0.195 0.000 1.458 23 H HN 0.696 nan 8.280 nan 0.000 0.572 24 F N 1.713 121.217 119.950 -0.744 0.000 2.408 24 F HA -0.007 4.525 4.527 0.008 0.000 0.300 24 F C 0.962 176.637 175.800 -0.208 0.000 1.090 24 F CA 0.701 58.440 58.000 -0.436 0.000 1.427 24 F CB -0.147 38.611 39.000 -0.403 0.000 1.070 24 F HN 0.442 nan 8.300 nan 0.000 0.549 25 D N -0.061 120.287 120.400 -0.086 0.000 2.398 25 D HA 0.131 4.776 4.640 0.009 0.000 0.210 25 D C 0.342 176.922 176.300 0.466 0.000 1.094 25 D CA 0.661 54.913 54.000 0.421 0.000 0.839 25 D CB 0.431 41.485 40.800 0.424 0.000 0.963 25 D HN 0.444 nan 8.370 nan 0.000 0.506 26 T N -1.703 113.020 114.554 0.281 0.000 2.887 26 T HA 0.706 5.061 4.350 0.009 0.000 0.292 26 T C -0.315 174.441 174.700 0.095 0.000 1.087 26 T CA -0.980 61.271 62.100 0.252 0.000 1.009 26 T CB 1.860 70.851 68.868 0.204 0.000 1.203 26 T HN 0.013 nan 8.240 nan 0.000 0.518 27 L N -0.780 120.497 121.223 0.090 0.000 2.376 27 L HA 0.861 5.207 4.340 0.009 0.000 0.258 27 L C -0.056 176.849 176.870 0.058 0.000 1.013 27 L CA -1.181 53.675 54.840 0.026 0.000 0.822 27 L CB 1.991 44.018 42.059 -0.054 0.000 1.388 27 L HN 0.938 nan 8.230 nan 0.000 0.413 28 S N 0.317 116.044 115.700 0.046 0.000 2.603 28 S HA 0.260 4.735 4.470 0.009 0.000 0.268 28 S C 0.736 175.370 174.600 0.057 0.000 1.317 28 S CA -0.441 57.789 58.200 0.050 0.000 1.012 28 S CB 1.420 64.645 63.200 0.043 0.000 0.926 28 S HN 0.828 nan 8.310 nan 0.000 0.539 29 K N 1.468 121.902 120.400 0.057 0.000 2.103 29 K HA -0.078 4.247 4.320 0.009 0.000 0.207 29 K C 2.300 178.942 176.600 0.071 0.000 1.048 29 K CA 1.404 57.729 56.287 0.063 0.000 0.930 29 K CB -0.987 31.548 32.500 0.058 0.000 0.716 29 K HN 0.834 nan 8.250 nan 0.000 0.444 30 G N 1.524 110.363 108.800 0.064 0.000 2.446 30 G HA2 -0.286 3.679 3.960 0.009 0.000 0.217 30 G HA3 -0.286 3.679 3.960 0.009 0.000 0.217 30 G C 1.216 176.163 174.900 0.078 0.000 1.168 30 G CA 0.889 46.030 45.100 0.068 0.000 0.771 30 G HN 0.342 nan 8.290 nan 0.000 0.551 31 E N -0.366 119.878 120.200 0.073 0.000 2.072 31 E HA -0.080 4.275 4.350 0.009 0.000 0.191 31 E C 2.387 179.034 176.600 0.079 0.000 0.985 31 E CA 0.655 57.111 56.400 0.095 0.000 0.801 31 E CB -0.183 29.568 29.700 0.086 0.000 0.750 31 E HN 0.321 nan 8.360 nan 0.000 0.452 32 L N 1.833 123.086 121.223 0.050 0.000 2.042 32 L HA -0.217 4.129 4.340 0.009 0.000 0.210 32 L C 2.197 179.096 176.870 0.047 0.000 1.076 32 L CA 1.916 56.771 54.840 0.024 0.000 0.749 32 L CB -0.342 41.752 42.059 0.059 0.000 0.893 32 L HN -0.091 nan 8.230 nan 0.000 0.432 33 K N -0.924 119.540 120.400 0.108 0.000 2.063 33 K HA -0.285 4.040 4.320 0.009 0.000 0.208 33 K C 2.272 178.990 176.600 0.195 0.000 1.048 33 K CA 1.935 58.349 56.287 0.211 0.000 0.928 33 K CB -0.213 32.413 32.500 0.211 0.000 0.713 33 K HN 0.502 nan 8.250 nan 0.000 0.442 34 Q N 0.639 120.518 119.800 0.132 0.000 2.124 34 Q HA -0.141 4.205 4.340 0.009 0.000 0.202 34 Q C 2.076 178.135 176.000 0.099 0.000 0.977 34 Q CA 1.512 57.396 55.803 0.135 0.000 0.850 34 Q CB -0.135 28.697 28.738 0.157 0.000 0.901 34 Q HN 0.487 nan 8.270 nan 0.000 0.429 35 L N -0.244 120.947 121.223 -0.054 0.000 2.017 35 L HA -0.183 4.163 4.340 0.009 0.000 0.208 35 L C 1.969 178.752 176.870 -0.145 0.000 1.073 35 L CA 1.231 55.815 54.840 -0.427 0.000 0.745 35 L CB -0.140 41.399 42.059 -0.867 0.000 0.894 35 L HN 0.351 nan 8.230 nan 0.000 0.432 36 L N -0.446 120.763 121.223 -0.024 0.000 2.027 36 L HA -0.181 4.165 4.340 0.009 0.000 0.206 36 L C 2.792 179.750 176.870 0.147 0.000 1.074 36 L CA 1.748 56.599 54.840 0.017 0.000 0.745 36 L CB -1.127 40.848 42.059 -0.139 0.000 0.898 36 L HN 0.465 nan 8.230 nan 0.000 0.433 37 T N -2.378 112.325 114.554 0.248 0.000 2.788 37 T HA -0.252 4.103 4.350 0.009 0.000 0.268 37 T C 1.899 176.675 174.700 0.127 0.000 1.044 37 T CA 1.332 63.564 62.100 0.220 0.000 1.139 37 T CB -0.152 68.804 68.868 0.147 0.000 0.867 37 T HN 0.214 nan 8.240 nan 0.000 0.454 38 K N 0.450 120.917 120.400 0.111 0.000 2.005 38 K HA -0.040 4.285 4.320 0.009 0.000 0.206 38 K C 2.387 179.042 176.600 0.091 0.000 1.044 38 K CA 1.119 57.468 56.287 0.104 0.000 0.942 38 K CB 0.027 32.615 32.500 0.146 0.000 0.727 38 K HN 0.244 nan 8.250 nan 0.000 0.439 39 E N 0.619 120.865 120.200 0.078 0.000 2.285 39 E HA -0.057 4.299 4.350 0.009 0.000 0.194 39 E C 1.378 178.013 176.600 0.057 0.000 0.997 39 E CA 0.634 57.078 56.400 0.074 0.000 0.845 39 E CB 0.241 29.975 29.700 0.057 0.000 0.782 39 E HN 0.342 nan 8.360 nan 0.000 0.491 40 L N 0.312 121.565 121.223 0.052 0.000 2.965 40 L HA 0.324 4.669 4.340 0.009 0.000 0.254 40 L C 1.758 178.660 176.870 0.052 0.000 1.220 40 L CA -0.206 54.657 54.840 0.039 0.000 1.023 40 L CB 0.088 42.156 42.059 0.015 0.000 1.355 40 L HN -0.051 nan 8.230 nan 0.000 0.545 41 A N 0.963 123.818 122.820 0.058 0.000 1.892 41 A HA -0.237 4.089 4.320 0.009 0.000 0.218 41 A C 2.016 179.615 177.584 0.026 0.000 1.188 41 A CA 2.004 54.071 52.037 0.050 0.000 0.631 41 A CB -0.334 18.693 19.000 0.046 0.000 0.822 41 A HN 0.542 nan 8.150 nan 0.000 0.447 42 N N -0.722 117.986 118.700 0.014 0.000 2.250 42 N HA -0.092 4.653 4.740 0.009 0.000 0.181 42 N C 1.725 177.205 175.510 -0.049 0.000 1.017 42 N CA 1.721 54.765 53.050 -0.010 0.000 0.866 42 N CB -0.671 37.816 38.487 -0.000 0.000 0.985 42 N HN 0.490 nan 8.380 nan 0.000 0.429 43 T N 2.538 117.071 114.554 -0.035 0.000 2.652 43 T HA -0.066 4.289 4.350 0.009 0.000 0.267 43 T C 2.186 176.858 174.700 -0.046 0.000 1.039 43 T CA 0.892 62.960 62.100 -0.054 0.000 1.153 43 T CB -0.259 68.594 68.868 -0.024 0.000 0.863 43 T HN 0.163 nan 8.240 nan 0.000 0.428 44 I N 0.866 121.438 120.570 0.003 0.000 2.179 44 I HA -0.178 3.998 4.170 0.009 0.000 0.242 44 I C 2.776 178.893 176.117 0.000 0.000 1.088 44 I CA 1.218 62.540 61.300 0.037 0.000 1.357 44 I CB -0.353 37.708 38.000 0.101 0.000 1.051 44 I HN 0.143 nan 8.210 nan 0.000 0.409 45 K N 1.170 121.560 120.400 -0.017 0.000 2.097 45 K HA -0.189 4.136 4.320 0.009 0.000 0.206 45 K C 1.513 178.082 176.600 -0.052 0.000 1.049 45 K CA 1.562 57.834 56.287 -0.026 0.000 0.933 45 K CB -0.216 32.272 32.500 -0.020 0.000 0.717 45 K HN 0.337 nan 8.250 nan 0.000 0.442 46 N N 0.824 119.452 118.700 -0.120 0.000 2.515 46 N HA -0.002 4.743 4.740 0.009 0.000 0.185 46 N C 0.338 175.783 175.510 -0.108 0.000 1.109 46 N CA 0.338 53.260 53.050 -0.212 0.000 0.903 46 N CB 0.171 38.267 38.487 -0.651 0.000 0.969 46 N HN 0.227 nan 8.380 nan 0.000 0.450 47 I N 1.326 121.864 120.570 -0.053 0.000 2.379 47 I HA 0.023 4.199 4.170 0.009 0.000 0.290 47 I C 1.157 177.277 176.117 0.005 0.000 1.063 47 I CA 0.071 61.365 61.300 -0.010 0.000 1.351 47 I CB 0.897 38.893 38.000 -0.007 0.000 1.410 47 I HN -0.201 nan 8.210 nan 0.000 0.505 48 K N 2.726 123.140 120.400 0.022 0.000 2.379 48 K HA 0.016 4.342 4.320 0.009 0.000 0.194 48 K C 0.234 176.836 176.600 0.003 0.000 1.031 48 K CA 0.165 56.465 56.287 0.022 0.000 1.037 48 K CB 0.176 32.706 32.500 0.050 0.000 0.824 48 K HN 0.459 nan 8.250 nan 0.000 0.516 49 D N 1.574 121.964 120.400 -0.017 0.000 2.393 49 D HA 0.047 4.692 4.640 0.009 0.000 0.232 49 D C 0.321 176.613 176.300 -0.013 0.000 1.192 49 D CA 0.152 54.136 54.000 -0.026 0.000 0.882 49 D CB 0.828 41.592 40.800 -0.060 0.000 1.038 49 D HN -0.061 nan 8.370 nan 0.000 0.499 50 K N 2.323 122.720 120.400 -0.005 0.000 2.211 50 K HA -0.133 4.193 4.320 0.009 0.000 0.204 50 K C 1.678 178.284 176.600 0.010 0.000 1.047 50 K CA 1.021 57.310 56.287 0.004 0.000 0.935 50 K CB 0.130 32.630 32.500 -0.001 0.000 0.728 50 K HN 0.406 nan 8.250 nan 0.000 0.452 51 A N 0.960 123.779 122.820 -0.001 0.000 2.015 51 A HA -0.078 4.247 4.320 0.009 0.000 0.219 51 A C 2.280 179.864 177.584 0.000 0.000 1.163 51 A CA 1.062 53.099 52.037 -0.001 0.000 0.646 51 A CB -0.291 18.702 19.000 -0.011 0.000 0.806 51 A HN 0.064 nan 8.150 nan 0.000 0.448 52 V N -0.032 119.876 119.914 -0.009 0.000 2.407 52 V HA -0.186 3.939 4.120 0.009 0.000 0.245 52 V C 2.348 178.454 176.094 0.020 0.000 1.041 52 V CA 1.617 63.908 62.300 -0.014 0.000 1.040 52 V CB -0.631 31.168 31.823 -0.039 0.000 0.671 52 V HN 0.557 nan 8.190 nan 0.000 0.455 53 I N 0.730 121.333 120.570 0.054 0.000 2.163 53 I HA -0.289 3.887 4.170 0.009 0.000 0.243 53 I C 2.382 178.619 176.117 0.201 0.000 1.085 53 I CA 2.224 63.611 61.300 0.146 0.000 1.347 53 I CB -0.435 37.639 38.000 0.123 0.000 1.044 53 I HN 0.386 nan 8.210 nan 0.000 0.408 54 D N 0.866 121.334 120.400 0.113 0.000 2.133 54 D HA -0.261 4.384 4.640 0.009 0.000 0.195 54 D C 2.121 178.471 176.300 0.083 0.000 0.997 54 D CA 1.476 55.538 54.000 0.104 0.000 0.840 54 D CB -0.011 40.819 40.800 0.049 0.000 0.947 54 D HN 0.263 nan 8.370 nan 0.000 0.452 55 E N -0.571 119.649 120.200 0.035 0.000 2.085 55 E HA -0.178 4.177 4.350 0.009 0.000 0.194 55 E C 2.276 178.848 176.600 -0.046 0.000 0.994 55 E CA 0.877 57.271 56.400 -0.010 0.000 0.801 55 E CB -0.079 29.602 29.700 -0.032 0.000 0.743 55 E HN 0.462 nan 8.360 nan 0.000 0.453 56 I N -0.432 120.096 120.570 -0.070 0.000 2.315 56 I HA -0.222 3.953 4.170 0.009 0.000 0.248 56 I C 1.530 177.407 176.117 -0.400 0.000 1.117 56 I CA 0.972 62.112 61.300 -0.267 0.000 1.404 56 I CB -0.035 37.740 38.000 -0.375 0.000 1.071 56 I HN 0.046 nan 8.210 nan 0.000 0.419 57 F N -0.186 119.754 119.950 -0.016 0.000 2.749 57 F HA 0.135 4.667 4.527 0.009 0.000 0.300 57 F C 1.443 177.241 175.800 -0.004 0.000 1.103 57 F CA -0.123 57.873 58.000 -0.007 0.000 1.342 57 F CB -0.105 38.892 39.000 -0.006 0.000 1.098 57 F HN -0.029 nan 8.300 nan 0.000 0.586 58 Q N 1.085 120.944 119.800 0.098 0.000 2.286 58 Q HA 0.144 4.490 4.340 0.009 0.000 0.290 58 Q C 1.288 177.315 176.000 0.045 0.000 1.049 58 Q CA 1.318 57.159 55.803 0.064 0.000 0.923 58 Q CB 0.719 29.475 28.738 0.030 0.000 1.183 58 Q HN 0.659 nan 8.270 nan 0.000 0.383 59 G N 3.940 112.769 108.800 0.048 0.000 2.205 59 G HA2 -0.276 3.689 3.960 0.009 0.000 0.261 59 G HA3 -0.276 3.689 3.960 0.009 0.000 0.261 59 G C 0.736 175.664 174.900 0.047 0.000 0.980 59 G CA 0.415 45.537 45.100 0.037 0.000 0.632 59 G HN 0.624 nan 8.290 nan 0.000 0.533 60 L N 0.382 121.646 121.223 0.069 0.000 2.362 60 L HA 0.070 4.415 4.340 0.009 0.000 0.219 60 L C 1.349 178.262 176.870 0.072 0.000 1.134 60 L CA 1.336 56.225 54.840 0.082 0.000 0.807 60 L CB -0.159 41.980 42.059 0.132 0.000 0.927 60 L HN 0.140 nan 8.230 nan 0.000 0.447 61 D N -0.080 120.357 120.400 0.061 0.000 2.368 61 D HA 0.268 4.913 4.640 0.009 0.000 0.218 61 D C 0.619 176.939 176.300 0.034 0.000 1.112 61 D CA 0.206 54.233 54.000 0.045 0.000 0.834 61 D CB 0.671 41.494 40.800 0.039 0.000 0.953 61 D HN 0.193 nan 8.370 nan 0.000 0.505 68 V N 1.969 121.947 119.914 0.107 0.000 2.495 68 V HA 0.419 4.544 4.120 0.009 0.000 0.298 68 V C -0.242 175.978 176.094 0.210 0.000 1.031 68 V CA -0.636 61.744 62.300 0.133 0.000 0.871 68 V CB 1.750 33.656 31.823 0.138 0.000 0.988 68 V HN 0.830 nan 8.190 nan 0.000 0.432 69 D N 2.307 122.819 120.400 0.186 0.000 2.487 69 D HA 0.239 4.885 4.640 0.009 0.000 0.262 69 D C 0.848 177.242 176.300 0.157 0.000 1.130 69 D CA -0.853 53.289 54.000 0.237 0.000 1.038 69 D CB 0.763 41.659 40.800 0.160 0.000 1.142 69 D HN 0.249 nan 8.370 nan 0.000 0.575 70 F N -0.105 119.767 119.950 -0.130 0.000 2.126 70 F HA -0.159 4.373 4.527 0.008 0.000 0.299 70 F C 2.373 178.070 175.800 -0.172 0.000 1.096 70 F CA 1.739 59.439 58.000 -0.500 0.000 1.255 70 F CB -0.236 38.414 39.000 -0.583 0.000 0.997 70 F HN 0.338 nan 8.300 nan 0.000 0.479 71 Q N 0.730 120.497 119.800 -0.055 0.000 2.112 71 Q HA -0.243 4.102 4.340 0.009 0.000 0.206 71 Q C 2.032 177.946 176.000 -0.144 0.000 0.987 71 Q CA 2.350 58.097 55.803 -0.093 0.000 0.858 71 Q CB -0.330 28.406 28.738 -0.003 0.000 0.905 71 Q HN 0.573 nan 8.270 nan 0.000 0.420 72 E N -1.141 119.014 120.200 -0.074 0.000 2.106 72 E HA -0.154 4.201 4.350 0.009 0.000 0.192 72 E C 1.647 178.192 176.600 -0.091 0.000 0.984 72 E CA 0.965 57.332 56.400 -0.056 0.000 0.806 72 E CB -0.260 29.448 29.700 0.013 0.000 0.750 72 E HN 0.422 nan 8.360 nan 0.000 0.458 73 F N 1.198 120.969 119.950 -0.298 0.000 2.171 73 F HA -0.157 4.376 4.527 0.010 0.000 0.300 73 F C 1.937 177.457 175.800 -0.467 0.000 1.090 73 F CA 1.074 58.857 58.000 -0.362 0.000 1.293 73 F CB 0.067 38.807 39.000 -0.433 0.000 1.013 73 F HN -0.079 nan 8.300 nan 0.000 0.486 74 I N -0.422 119.751 120.570 -0.663 0.000 2.264 74 I HA -0.353 3.822 4.170 0.009 0.000 0.248 74 I C 2.351 178.231 176.117 -0.395 0.000 1.111 74 I CA 1.432 62.387 61.300 -0.575 0.000 1.382 74 I CB -0.647 37.100 38.000 -0.421 0.000 1.060 74 I HN 0.092 nan 8.210 nan 0.000 0.418 75 S N 0.751 116.270 115.700 -0.301 0.000 2.383 75 S HA -0.075 4.401 4.470 0.009 0.000 0.227 75 S C 1.954 176.407 174.600 -0.244 0.000 1.026 75 S CA 1.128 59.199 58.200 -0.216 0.000 0.981 75 S CB -0.224 62.886 63.200 -0.150 0.000 0.818 75 S HN 0.359 nan 8.310 nan 0.000 0.472 76 L N 0.800 121.830 121.223 -0.321 0.000 2.072 76 L HA -0.020 4.325 4.340 0.009 0.000 0.205 76 L C 2.309 178.938 176.870 -0.403 0.000 1.079 76 L CA 0.705 55.337 54.840 -0.346 0.000 0.752 76 L CB -0.747 41.092 42.059 -0.366 0.000 0.906 76 L HN 0.174 nan 8.230 nan 0.000 0.436 77 V N 0.515 120.084 119.914 -0.575 0.000 2.392 77 V HA -0.315 3.810 4.120 0.009 0.000 0.249 77 V C 2.807 178.738 176.094 -0.271 0.000 1.059 77 V CA 1.862 63.878 62.300 -0.475 0.000 1.051 77 V CB -0.917 30.566 31.823 -0.567 0.000 0.658 77 V HN 0.486 nan 8.190 nan 0.000 0.455 78 A N -0.205 122.470 122.820 -0.242 0.000 1.933 78 A HA -0.162 4.163 4.320 0.009 0.000 0.218 78 A C 2.173 179.681 177.584 -0.126 0.000 1.175 78 A CA 1.867 53.809 52.037 -0.159 0.000 0.628 78 A CB -0.482 18.433 19.000 -0.141 0.000 0.814 78 A HN 0.528 nan 8.150 nan 0.000 0.444 79 I N -0.454 120.029 120.570 -0.145 0.000 2.202 79 I HA -0.226 3.949 4.170 0.009 0.000 0.242 79 I C 2.954 179.015 176.117 -0.094 0.000 1.091 79 I CA 0.996 62.229 61.300 -0.112 0.000 1.368 79 I CB -0.348 37.575 38.000 -0.128 0.000 1.058 79 I HN 0.342 nan 8.210 nan 0.000 0.410 80 A N 0.812 123.557 122.820 -0.124 0.000 1.933 80 A HA -0.142 4.183 4.320 0.009 0.000 0.218 80 A C 2.325 179.877 177.584 -0.052 0.000 1.175 80 A CA 1.282 53.263 52.037 -0.094 0.000 0.628 80 A CB -0.758 18.165 19.000 -0.128 0.000 0.814 80 A HN 0.367 nan 8.150 nan 0.000 0.444 81 L N -0.689 120.496 121.223 -0.064 0.000 2.046 81 L HA -0.209 4.136 4.340 0.009 0.000 0.208 81 L C 2.659 179.551 176.870 0.037 0.000 1.077 81 L CA 1.958 56.783 54.840 -0.025 0.000 0.747 81 L CB -0.362 41.666 42.059 -0.053 0.000 0.896 81 L HN 0.501 nan 8.230 nan 0.000 0.432 82 K N 0.207 120.622 120.400 0.026 0.000 2.009 82 K HA -0.241 4.084 4.320 0.009 0.000 0.210 82 K C 2.094 178.777 176.600 0.139 0.000 1.049 82 K CA 1.600 57.937 56.287 0.083 0.000 0.929 82 K CB -0.147 32.369 32.500 0.027 0.000 0.714 82 K HN 0.280 nan 8.250 nan 0.000 0.440 83 A N 1.041 123.905 122.820 0.073 0.000 1.883 83 A HA -0.159 4.167 4.320 0.009 0.000 0.217 83 A C 2.363 180.040 177.584 0.155 0.000 1.186 83 A CA 2.145 54.238 52.037 0.092 0.000 0.624 83 A CB -0.975 18.037 19.000 0.020 0.000 0.822 83 A HN 0.534 nan 8.150 nan 0.000 0.444 84 A N -1.252 121.632 122.820 0.108 0.000 1.902 84 A HA -0.234 4.091 4.320 0.009 0.000 0.217 84 A C 2.153 179.822 177.584 0.141 0.000 1.181 84 A CA 1.824 53.926 52.037 0.108 0.000 0.623 84 A CB -0.988 18.045 19.000 0.055 0.000 0.818 84 A HN 0.810 nan 8.150 nan 0.000 0.443 85 H N -2.385 116.729 119.070 0.073 0.000 2.326 85 H HA -0.211 4.347 4.556 0.004 0.000 0.301 85 H C 2.051 177.449 175.328 0.115 0.000 1.081 85 H CA 2.163 58.246 56.048 0.060 0.000 1.334 85 H CB -0.403 29.405 29.762 0.076 0.000 1.385 85 H HN 0.553 nan 8.280 nan 0.000 0.504 86 Y N 1.226 121.482 120.300 -0.074 0.000 2.114 86 Y HA -0.294 4.263 4.550 0.011 0.000 0.282 86 Y C 2.990 178.869 175.900 -0.034 0.000 1.165 86 Y CA 2.289 60.346 58.100 -0.072 0.000 1.148 86 Y CB -0.884 37.598 38.460 0.037 0.000 0.972 86 Y HN 0.358 nan 8.280 nan 0.000 0.504 87 H N -0.574 118.483 119.070 -0.022 0.000 2.421 87 H HA -0.140 4.422 4.556 0.011 0.000 0.298 87 H C 2.062 177.279 175.328 -0.185 0.000 1.087 87 H CA 1.775 57.769 56.048 -0.091 0.000 1.330 87 H CB -0.030 29.741 29.762 0.015 0.000 1.388 87 H HN 0.596 nan 8.280 nan 0.000 0.526 88 T N -1.714 112.687 114.554 -0.256 0.000 2.849 88 T HA -0.161 4.194 4.350 0.009 0.000 0.270 88 T C 1.432 175.824 174.700 -0.514 0.000 1.066 88 T CA 1.223 63.092 62.100 -0.385 0.000 1.130 88 T CB -0.452 68.178 68.868 -0.396 0.000 0.864 88 T HN 0.469 nan 8.240 nan 0.000 0.481 89 H N 0.658 119.516 119.070 -0.354 0.000 2.526 89 H HA 0.364 4.921 4.556 0.002 0.000 0.274 89 H C 0.809 175.925 175.328 -0.353 0.000 0.999 89 H CA -0.083 55.762 56.048 -0.338 0.000 1.157 89 H CB -0.027 29.516 29.762 -0.365 0.000 1.407 89 H HN 0.469 nan 8.280 nan 0.000 0.568 90 K N 2.285 122.489 120.400 -0.326 0.000 2.472 90 K HA -0.055 4.271 4.320 0.009 0.000 0.280 90 K C 0.376 176.866 176.600 -0.183 0.000 1.028 90 K CA 0.112 56.227 56.287 -0.288 0.000 1.045 90 K CB 0.678 32.945 32.500 -0.388 0.000 0.902 90 K HN 0.171 nan 8.250 nan 0.000 0.478 91 E N 0.000 120.126 120.200 -0.124 0.000 2.725 91 E HA 0.000 4.355 4.350 0.009 0.000 0.291 91 E CA 0.000 56.351 56.400 -0.082 0.000 0.976 91 E CB 0.000 29.665 29.700 -0.059 0.000 0.812 91 E HN 0.000 nan 8.360 nan 0.000 0.440