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 3dr0_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADAAAGAQVF AANCAACHAG GNNAVMPTKT LKADALKTYL AGYKDGSKSL DATA SEQUENCE EEAVAYQVTN GQGAMPAFGG RLSDADIANV AAYIADQAEN NKW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 D N 0.006 120.409 120.400 0.004 0.000 2.454 2 D HA 0.612 5.251 4.640 -0.000 0.000 0.247 2 D C 0.918 177.223 176.300 0.008 0.000 1.129 2 D CA 0.323 54.323 54.000 0.000 0.000 0.877 2 D CB 1.383 42.179 40.800 -0.006 0.000 1.082 2 D HN 0.791 nan 8.370 nan 0.000 0.537 3 A N 3.550 126.383 122.820 0.021 0.000 1.933 3 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 3 A C 2.089 179.702 177.584 0.048 0.000 1.175 3 A CA 1.839 53.918 52.037 0.071 0.000 0.628 3 A CB -0.429 18.607 19.000 0.059 0.000 0.814 3 A HN 0.604 nan 8.150 nan 0.000 0.444 4 A N -0.070 122.750 122.820 -0.000 0.000 1.902 4 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 4 A C 2.521 180.049 177.584 -0.093 0.000 1.181 4 A CA 2.133 54.144 52.037 -0.044 0.000 0.623 4 A CB -1.067 17.915 19.000 -0.031 0.000 0.818 4 A HN 1.090 nan 8.150 nan 0.000 0.443 5 A N -0.447 122.334 122.820 -0.064 0.000 1.908 5 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 5 A C 2.423 179.943 177.584 -0.108 0.000 1.181 5 A CA 1.993 53.989 52.037 -0.069 0.000 0.627 5 A CB -1.450 17.528 19.000 -0.037 0.000 0.818 5 A HN 0.803 nan 8.150 nan 0.000 0.445 6 G N -0.576 108.161 108.800 -0.106 0.000 2.450 6 G HA2 -0.013 3.946 3.960 -0.000 0.000 0.220 6 G HA3 -0.013 3.946 3.960 -0.000 0.000 0.220 6 G C 1.673 176.295 174.900 -0.464 0.000 1.130 6 G CA 1.389 46.407 45.100 -0.137 0.000 0.760 6 G HN 0.830 nan 8.290 nan 0.000 0.557 7 A N 0.346 122.682 122.820 -0.807 0.000 1.972 7 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 7 A C 2.333 179.682 177.584 -0.393 0.000 1.169 7 A CA 1.982 53.356 52.037 -1.104 0.000 0.635 7 A CB -0.325 18.249 19.000 -0.711 0.000 0.810 7 A HN 0.462 nan 8.150 nan 0.000 0.446 8 Q N -0.677 118.989 119.800 -0.224 0.000 2.083 8 Q HA -0.056 4.283 4.340 -0.000 0.000 0.198 8 Q C 2.092 178.058 176.000 -0.058 0.000 0.969 8 Q CA 1.470 57.215 55.803 -0.098 0.000 0.838 8 Q CB -0.320 28.375 28.738 -0.073 0.000 0.900 8 Q HN 0.451 nan 8.270 nan 0.000 0.436 9 V N 0.555 120.427 119.914 -0.069 0.000 2.332 9 V HA -0.266 3.853 4.120 -0.000 0.000 0.248 9 V C 1.887 177.969 176.094 -0.021 0.000 1.055 9 V CA 1.827 64.100 62.300 -0.046 0.000 1.038 9 V CB -0.574 31.221 31.823 -0.047 0.000 0.651 9 V HN 0.315 nan 8.190 nan 0.000 0.450 10 F N 1.242 121.099 119.950 -0.156 0.000 2.102 10 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 10 F C 2.331 178.118 175.800 -0.020 0.000 1.105 10 F CA 1.394 59.356 58.000 -0.064 0.000 1.239 10 F CB -0.551 38.439 39.000 -0.018 0.000 0.991 10 F HN 0.074 nan 8.300 nan 0.000 0.474 11 A N 0.179 123.127 122.820 0.213 0.000 1.908 11 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 11 A C 2.341 179.949 177.584 0.039 0.000 1.181 11 A CA 1.983 54.105 52.037 0.142 0.000 0.627 11 A CB -1.544 17.507 19.000 0.086 0.000 0.818 11 A HN 0.471 nan 8.150 nan 0.000 0.445 12 A N -1.205 121.617 122.820 0.004 0.000 2.016 12 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 12 A C 1.727 179.296 177.584 -0.025 0.000 1.162 12 A CA 1.410 53.443 52.037 -0.008 0.000 0.662 12 A CB -0.202 18.794 19.000 -0.007 0.000 0.812 12 A HN 0.591 nan 8.150 nan 0.000 0.450 13 N N -2.446 116.201 118.700 -0.088 0.000 2.129 13 N HA 0.065 4.805 4.740 -0.000 0.000 0.222 13 N C 0.554 175.948 175.510 -0.194 0.000 1.303 13 N CA 0.831 53.821 53.050 -0.100 0.000 0.897 13 N CB 0.822 39.200 38.487 -0.180 0.000 1.093 13 N HN 0.480 nan 8.380 nan 0.000 0.501 14 C N -0.249 118.827 119.300 -0.374 0.000 3.480 14 C HA 0.417 4.876 4.460 -0.000 0.000 0.480 14 C C 2.477 177.184 174.990 -0.471 0.000 1.410 14 C CA -0.115 58.559 59.018 -0.573 0.000 2.172 14 C CB -0.282 26.699 27.740 -1.265 0.000 3.162 14 C HN 0.349 nan 8.230 nan 0.000 0.635 15 A N 1.327 123.951 122.820 -0.326 0.000 2.121 15 A HA 0.221 4.541 4.320 -0.000 0.000 0.218 15 A C 2.235 179.819 177.584 0.000 0.000 1.154 15 A CA 1.721 53.759 52.037 0.002 0.000 0.679 15 A CB -0.549 18.561 19.000 0.183 0.000 0.795 15 A HN 0.591 nan 8.150 nan 0.000 0.458 16 A N -1.353 121.439 122.820 -0.047 0.000 1.972 16 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 16 A C 2.028 179.565 177.584 -0.077 0.000 1.169 16 A CA 1.830 53.842 52.037 -0.041 0.000 0.635 16 A CB -0.778 18.200 19.000 -0.037 0.000 0.810 16 A HN 0.619 nan 8.150 nan 0.000 0.446 17 C N -2.616 116.595 119.300 -0.148 0.000 3.188 17 C HA 0.303 4.763 4.460 -0.000 0.000 0.315 17 C C 1.181 175.957 174.990 -0.355 0.000 1.285 17 C CA -0.162 58.686 59.018 -0.284 0.000 1.729 17 C CB -0.701 26.790 27.740 -0.415 0.000 2.257 17 C HN 0.659 nan 8.230 nan 0.000 0.645 18 H N 0.381 119.425 119.070 -0.044 0.000 2.575 18 H HA 0.392 4.947 4.556 -0.001 0.000 0.256 18 H C 0.754 176.140 175.328 0.097 0.000 1.162 18 H CA 0.085 56.135 56.048 0.003 0.000 0.969 18 H CB -0.083 29.709 29.762 0.050 0.000 1.796 18 H HN 0.346 nan 8.280 nan 0.000 0.607 19 A N 0.443 123.365 122.820 0.170 0.000 2.565 19 A HA 0.344 4.664 4.320 -0.000 0.000 0.237 19 A C 1.610 179.219 177.584 0.042 0.000 1.053 19 A CA 1.132 53.267 52.037 0.164 0.000 0.755 19 A CB -0.300 18.760 19.000 0.099 0.000 0.980 19 A HN 0.674 nan 8.150 nan 0.000 0.506 20 G N 0.918 109.736 108.800 0.030 0.000 2.168 20 G HA2 0.116 4.076 3.960 -0.000 0.000 0.263 20 G HA3 0.116 4.076 3.960 -0.000 0.000 0.263 20 G C 1.713 176.342 174.900 -0.452 0.000 0.977 20 G CA 1.081 46.139 45.100 -0.069 0.000 0.659 20 G HN 2.871 nan 8.290 nan 0.000 0.533 21 G N -1.425 106.839 108.800 -0.893 0.000 2.148 21 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 21 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 21 G C 0.436 174.948 174.900 -0.648 0.000 0.981 21 G CA 0.974 45.099 45.100 -1.626 0.000 0.670 21 G HN 0.939 nan 8.290 nan 0.000 0.528 22 N N -0.011 118.519 118.700 -0.283 0.000 2.531 22 N HA 0.471 5.211 4.740 -0.000 0.000 0.301 22 N C -0.284 175.258 175.510 0.053 0.000 1.310 22 N CA -0.492 52.496 53.050 -0.102 0.000 0.949 22 N CB 0.329 38.769 38.487 -0.079 0.000 1.111 22 N HN 0.202 nan 8.380 nan 0.000 0.565 23 N N -0.309 118.403 118.700 0.020 0.000 2.571 23 N HA 0.297 5.037 4.740 -0.000 0.000 0.286 23 N C -0.594 174.874 175.510 -0.071 0.000 1.138 23 N CA -0.332 52.713 53.050 -0.010 0.000 0.859 23 N CB 1.421 39.932 38.487 0.040 0.000 1.414 23 N HN 0.496 nan 8.380 nan 0.000 0.529 24 A N 2.390 125.141 122.820 -0.116 0.000 2.121 24 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 24 A C 1.361 178.895 177.584 -0.082 0.000 1.154 24 A CA 1.346 53.331 52.037 -0.088 0.000 0.679 24 A CB 0.182 19.126 19.000 -0.092 0.000 0.795 24 A HN 0.429 nan 8.150 nan 0.000 0.458 25 V N -1.817 118.037 119.914 -0.100 0.000 2.806 25 V HA 0.223 4.343 4.120 -0.000 0.000 0.239 25 V C 0.927 176.984 176.094 -0.063 0.000 1.113 25 V CA 0.773 63.026 62.300 -0.080 0.000 1.137 25 V CB 0.020 31.787 31.823 -0.093 0.000 0.865 25 V HN 0.539 nan 8.190 nan 0.000 0.482 26 M N 1.789 121.349 119.600 -0.066 0.000 1.987 26 M HA 0.366 4.846 4.480 -0.000 0.000 0.298 26 M C -2.306 173.955 176.300 -0.064 0.000 0.892 26 M CA -2.240 53.021 55.300 -0.065 0.000 0.885 26 M CB 1.718 34.273 32.600 -0.074 0.000 1.469 26 M HN 0.037 nan 8.290 nan 0.000 0.389 27 P HA -0.087 nan 4.420 nan 0.000 0.220 27 P C 1.152 178.435 177.300 -0.029 0.000 1.148 27 P CA 1.510 64.590 63.100 -0.034 0.000 0.803 27 P CB -0.324 31.362 31.700 -0.022 0.000 0.782 28 T N -2.740 111.781 114.554 -0.056 0.000 2.951 28 T HA -0.032 4.317 4.350 -0.000 0.000 0.268 28 T C 1.171 175.820 174.700 -0.085 0.000 1.073 28 T CA 0.698 62.774 62.100 -0.040 0.000 1.134 28 T CB -0.650 68.183 68.868 -0.059 0.000 0.884 28 T HN 0.104 nan 8.240 nan 0.000 0.479 29 K N 3.620 123.911 120.400 -0.181 0.000 2.518 29 K HA 0.214 4.533 4.320 -0.000 0.000 0.244 29 K C 0.545 177.160 176.600 0.025 0.000 1.232 29 K CA -0.279 55.917 56.287 -0.152 0.000 1.189 29 K CB 0.221 32.581 32.500 -0.233 0.000 1.737 29 K HN 0.583 nan 8.250 nan 0.000 0.333 30 T N -2.495 112.092 114.554 0.055 0.000 2.770 30 T HA 0.256 4.605 4.350 -0.000 0.000 0.281 30 T C 0.945 175.650 174.700 0.010 0.000 0.981 30 T CA -0.720 61.398 62.100 0.029 0.000 0.955 30 T CB 0.630 69.495 68.868 -0.004 0.000 1.060 30 T HN 0.287 nan 8.240 nan 0.000 0.531 31 L N 0.051 121.216 121.223 -0.096 0.000 2.791 31 L HA 0.307 4.647 4.340 -0.000 0.000 0.239 31 L C 0.462 177.399 176.870 0.112 0.000 1.203 31 L CA -0.558 54.261 54.840 -0.034 0.000 1.002 31 L CB -0.357 41.629 42.059 -0.121 0.000 1.295 31 L HN 0.405 nan 8.230 nan 0.000 0.504 32 K N 0.349 120.791 120.400 0.071 0.000 2.098 32 K HA 0.406 4.726 4.320 -0.000 0.000 0.257 32 K C 1.091 177.780 176.600 0.149 0.000 0.999 32 K CA -0.001 56.374 56.287 0.147 0.000 0.924 32 K CB 1.420 33.969 32.500 0.081 0.000 1.028 32 K HN -0.077 nan 8.250 nan 0.000 0.466 33 A N 1.554 124.460 122.820 0.142 0.000 1.933 33 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 33 A C 1.558 179.227 177.584 0.141 0.000 1.175 33 A CA 2.144 54.261 52.037 0.135 0.000 0.628 33 A CB -0.493 18.570 19.000 0.104 0.000 0.814 33 A HN 0.848 nan 8.150 nan 0.000 0.444 34 D N 0.401 120.862 120.400 0.102 0.000 2.097 34 D HA -0.021 4.619 4.640 -0.000 0.000 0.197 34 D C 1.944 178.290 176.300 0.076 0.000 0.984 34 D CA 1.541 55.583 54.000 0.070 0.000 0.826 34 D CB -0.926 39.902 40.800 0.047 0.000 0.973 34 D HN 0.359 nan 8.370 nan 0.000 0.460 35 A N 0.930 123.824 122.820 0.124 0.000 1.902 35 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 35 A C 2.638 180.369 177.584 0.245 0.000 1.181 35 A CA 1.227 53.390 52.037 0.210 0.000 0.623 35 A CB -0.961 18.196 19.000 0.261 0.000 0.818 35 A HN 0.273 nan 8.150 nan 0.000 0.443 36 L N -0.900 120.456 121.223 0.221 0.000 2.046 36 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 36 L C 2.596 179.674 176.870 0.347 0.000 1.077 36 L CA 1.854 56.854 54.840 0.266 0.000 0.747 36 L CB -0.350 41.824 42.059 0.192 0.000 0.896 36 L HN 0.324 nan 8.230 nan 0.000 0.432 37 K N -0.243 120.325 120.400 0.281 0.000 2.148 37 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 37 K C 1.934 178.493 176.600 -0.068 0.000 1.050 37 K CA 1.637 57.948 56.287 0.041 0.000 0.942 37 K CB -0.303 32.163 32.500 -0.056 0.000 0.724 37 K HN 0.142 nan 8.250 nan 0.000 0.446 38 T N -0.536 113.951 114.554 -0.111 0.000 2.812 38 T HA -0.061 4.289 4.350 -0.000 0.000 0.264 38 T C 1.007 175.513 174.700 -0.324 0.000 1.042 38 T CA 1.467 63.370 62.100 -0.328 0.000 1.140 38 T CB -0.252 68.245 68.868 -0.619 0.000 0.870 38 T HN 0.192 nan 8.240 nan 0.000 0.445 39 Y N -0.382 119.958 120.300 0.068 0.000 2.535 39 Y HA 0.462 5.012 4.550 -0.000 0.000 0.266 39 Y C 0.462 176.414 175.900 0.086 0.000 1.088 39 Y CA -1.085 57.056 58.100 0.067 0.000 1.285 39 Y CB 0.108 38.609 38.460 0.068 0.000 1.166 39 Y HN 0.075 nan 8.280 nan 0.000 0.525 40 L N 1.670 123.051 121.223 0.264 0.000 2.313 40 L HA 0.562 4.902 4.340 -0.000 0.000 0.282 40 L C 0.454 177.434 176.870 0.183 0.000 1.092 40 L CA -0.974 54.004 54.840 0.230 0.000 0.831 40 L CB -0.118 42.088 42.059 0.245 0.000 1.159 40 L HN 0.140 nan 8.230 nan 0.000 0.442 41 A N 4.152 127.056 122.820 0.141 0.000 2.565 41 A HA 0.429 4.749 4.320 -0.000 0.000 0.237 41 A C 1.478 179.099 177.584 0.061 0.000 1.053 41 A CA 0.664 52.747 52.037 0.077 0.000 0.755 41 A CB -0.639 18.389 19.000 0.048 0.000 0.980 41 A HN 1.798 nan 8.150 nan 0.000 0.506 42 G N 0.767 109.581 108.800 0.023 0.000 3.329 42 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.220 42 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.220 42 G C 1.186 176.138 174.900 0.087 0.000 1.358 42 G CA 1.308 46.419 45.100 0.019 0.000 0.856 42 G HN 1.545 nan 8.290 nan 0.000 0.551 43 Y N 3.277 123.576 120.300 -0.001 0.000 2.181 43 Y HA -0.055 4.494 4.550 -0.000 0.000 0.288 43 Y C 2.925 178.825 175.900 -0.000 0.000 1.146 43 Y CA 2.580 60.684 58.100 0.006 0.000 1.164 43 Y CB -0.304 38.171 38.460 0.024 0.000 0.982 43 Y HN 0.593 nan 8.280 nan 0.000 0.515 44 K N -0.274 120.098 120.400 -0.046 0.000 2.211 44 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 44 K C 0.569 177.072 176.600 -0.162 0.000 1.047 44 K CA 1.930 58.132 56.287 -0.143 0.000 0.935 44 K CB -0.443 32.032 32.500 -0.041 0.000 0.728 44 K HN 0.445 nan 8.250 nan 0.000 0.452 45 D N -1.316 119.018 120.400 -0.110 0.000 2.479 45 D HA 0.153 4.793 4.640 -0.000 0.000 0.218 45 D C 0.874 177.123 176.300 -0.085 0.000 1.177 45 D CA 0.141 54.086 54.000 -0.091 0.000 0.830 45 D CB 0.552 41.319 40.800 -0.055 0.000 1.014 45 D HN 0.352 nan 8.370 nan 0.000 0.503 46 G N 0.632 109.370 108.800 -0.103 0.000 2.148 46 G HA2 -0.358 3.601 3.960 -0.000 0.000 0.254 46 G HA3 -0.358 3.601 3.960 -0.000 0.000 0.254 46 G C 1.123 176.013 174.900 -0.016 0.000 0.981 46 G CA 0.794 45.856 45.100 -0.063 0.000 0.670 46 G HN 0.683 nan 8.290 nan 0.000 0.528 47 S N -1.351 114.343 115.700 -0.011 0.000 2.501 47 S HA 0.359 4.829 4.470 -0.000 0.000 0.220 47 S C 0.839 175.447 174.600 0.012 0.000 0.997 47 S CA 1.043 59.239 58.200 -0.005 0.000 0.919 47 S CB 0.557 63.746 63.200 -0.019 0.000 0.778 47 S HN 0.606 nan 8.310 nan 0.000 0.523 48 K N 1.671 122.097 120.400 0.044 0.000 2.435 48 K HA 0.472 4.791 4.320 -0.000 0.000 0.251 48 K C -0.491 176.189 176.600 0.132 0.000 0.954 48 K CA -0.532 55.794 56.287 0.066 0.000 0.820 48 K CB 2.141 34.672 32.500 0.051 0.000 1.292 48 K HN 0.269 nan 8.250 nan 0.000 0.436 49 S N 0.978 116.739 115.700 0.102 0.000 2.580 49 S HA 0.001 4.470 4.470 -0.000 0.000 0.266 49 S C 1.142 175.785 174.600 0.071 0.000 1.354 49 S CA -0.508 57.760 58.200 0.113 0.000 1.008 49 S CB 0.481 63.712 63.200 0.052 0.000 0.898 49 S HN 0.627 nan 8.310 nan 0.000 0.555 50 L N 1.130 122.311 121.223 -0.071 0.000 2.017 50 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 50 L C 2.490 179.248 176.870 -0.187 0.000 1.073 50 L CA 1.905 56.484 54.840 -0.435 0.000 0.745 50 L CB -1.393 40.257 42.059 -0.681 0.000 0.894 50 L HN 0.911 nan 8.230 nan 0.000 0.432 51 E N -0.619 119.523 120.200 -0.096 0.000 2.058 51 E HA -0.299 4.051 4.350 -0.000 0.000 0.194 51 E C 2.061 178.663 176.600 0.004 0.000 0.997 51 E CA 1.543 57.919 56.400 -0.039 0.000 0.801 51 E CB -0.136 29.552 29.700 -0.019 0.000 0.746 51 E HN 0.657 nan 8.360 nan 0.000 0.450 52 E N 0.521 120.734 120.200 0.022 0.000 2.072 52 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 52 E C 2.064 178.717 176.600 0.089 0.000 0.985 52 E CA 0.881 57.316 56.400 0.058 0.000 0.801 52 E CB -0.037 29.696 29.700 0.055 0.000 0.750 52 E HN 0.199 nan 8.360 nan 0.000 0.452 53 A N 0.532 123.393 122.820 0.068 0.000 1.902 53 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 53 A C 2.386 180.043 177.584 0.121 0.000 1.181 53 A CA 1.445 53.541 52.037 0.099 0.000 0.623 53 A CB -0.635 18.428 19.000 0.106 0.000 0.818 53 A HN 0.230 nan 8.150 nan 0.000 0.443 54 V N -0.191 119.757 119.914 0.056 0.000 2.358 54 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 54 V C 3.055 179.206 176.094 0.094 0.000 1.047 54 V CA 1.814 64.152 62.300 0.063 0.000 1.035 54 V CB -1.216 30.617 31.823 0.017 0.000 0.658 54 V HN 0.615 nan 8.190 nan 0.000 0.452 55 A N -0.820 122.055 122.820 0.092 0.000 1.908 55 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 55 A C 2.163 179.820 177.584 0.122 0.000 1.181 55 A CA 2.263 54.355 52.037 0.092 0.000 0.627 55 A CB -0.810 18.239 19.000 0.082 0.000 0.818 55 A HN 0.650 nan 8.150 nan 0.000 0.445 56 Y N 0.268 120.598 120.300 0.049 0.000 2.145 56 Y HA -0.261 4.289 4.550 0.000 0.000 0.286 56 Y C 2.632 178.573 175.900 0.069 0.000 1.145 56 Y CA 2.506 60.639 58.100 0.056 0.000 1.148 56 Y CB -0.447 38.044 38.460 0.052 0.000 0.981 56 Y HN 0.438 nan 8.280 nan 0.000 0.507 57 Q N 0.003 119.942 119.800 0.232 0.000 2.061 57 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 57 Q C 2.104 178.165 176.000 0.101 0.000 0.984 57 Q CA 2.614 58.515 55.803 0.164 0.000 0.846 57 Q CB -0.700 28.144 28.738 0.176 0.000 0.902 57 Q HN 0.401 nan 8.270 nan 0.000 0.421 58 V N 0.074 120.051 119.914 0.106 0.000 2.295 58 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 58 V C 2.226 178.424 176.094 0.174 0.000 1.049 58 V CA 2.192 64.579 62.300 0.145 0.000 1.024 58 V CB -0.979 30.875 31.823 0.052 0.000 0.648 58 V HN 0.497 nan 8.190 nan 0.000 0.447 59 T N 0.418 115.002 114.554 0.050 0.000 2.708 59 T HA -0.136 4.213 4.350 -0.000 0.000 0.266 59 T C 1.636 176.304 174.700 -0.054 0.000 1.037 59 T CA 1.701 63.804 62.100 0.004 0.000 1.146 59 T CB -0.239 68.587 68.868 -0.070 0.000 0.865 59 T HN 0.452 nan 8.240 nan 0.000 0.435 60 N N 0.045 118.651 118.700 -0.157 0.000 2.322 60 N HA 0.256 4.995 4.740 -0.000 0.000 0.181 60 N C 1.002 176.457 175.510 -0.092 0.000 1.088 60 N CA 0.658 53.591 53.050 -0.195 0.000 0.885 60 N CB 0.738 38.957 38.487 -0.447 0.000 1.013 60 N HN 0.509 nan 8.380 nan 0.000 0.472 61 G N 1.279 110.066 108.800 -0.022 0.000 2.814 61 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.677 61 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.677 61 G C -0.782 174.139 174.900 0.036 0.000 1.429 61 G CA -0.435 44.675 45.100 0.017 0.000 0.868 61 G HN 0.363 nan 8.290 nan 0.000 0.553 62 Q N -0.274 119.554 119.800 0.047 0.000 2.430 62 Q HA 0.524 4.863 4.340 -0.000 0.000 0.253 62 Q C 0.745 176.765 176.000 0.035 0.000 0.945 62 Q CA 0.606 56.441 55.803 0.053 0.000 0.964 62 Q CB 1.012 29.800 28.738 0.084 0.000 1.460 62 Q HN 2.850 nan 8.270 nan 0.000 0.428 63 G N 2.187 111.000 108.800 0.020 0.000 2.611 63 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.301 63 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.301 63 G C 0.625 175.522 174.900 -0.004 0.000 1.233 63 G CA 0.529 45.632 45.100 0.006 0.000 0.993 63 G HN 1.322 nan 8.290 nan 0.000 0.553 64 A N -0.744 122.070 122.820 -0.010 0.000 2.238 64 A HA 0.522 4.842 4.320 -0.000 0.000 0.208 64 A C 1.374 178.953 177.584 -0.009 0.000 1.177 64 A CA 1.754 53.779 52.037 -0.020 0.000 0.804 64 A CB -0.175 18.806 19.000 -0.032 0.000 0.823 64 A HN 1.404 nan 8.150 nan 0.000 0.482 65 M N 1.659 121.273 119.600 0.024 0.000 2.220 65 M HA 0.351 4.831 4.480 -0.000 0.000 0.343 65 M C -2.779 173.548 176.300 0.044 0.000 1.470 65 M CA -3.052 52.296 55.300 0.079 0.000 1.161 65 M CB 0.085 32.760 32.600 0.126 0.000 1.737 65 M HN -0.132 nan 8.290 nan 0.000 0.464 66 P HA 0.245 nan 4.420 nan 0.000 0.270 66 P C -1.361 175.817 177.300 -0.202 0.000 1.223 66 P CA -0.283 62.699 63.100 -0.197 0.000 0.785 66 P CB 0.436 31.850 31.700 -0.477 0.000 0.923 67 A N 1.378 124.035 122.820 -0.271 0.000 2.328 67 A HA 0.385 4.704 4.320 -0.000 0.000 0.284 67 A C -0.172 177.191 177.584 -0.369 0.000 1.160 67 A CA -0.120 51.806 52.037 -0.186 0.000 0.818 67 A CB -0.648 18.274 19.000 -0.130 0.000 1.087 67 A HN 0.508 nan 8.150 nan 0.000 0.504 68 F N 1.827 121.756 119.950 -0.034 0.000 2.682 68 F HA 0.238 4.764 4.527 -0.001 0.000 0.308 68 F C 1.789 177.573 175.800 -0.027 0.000 1.093 68 F CA 0.089 58.073 58.000 -0.026 0.000 1.244 68 F CB 0.284 39.273 39.000 -0.017 0.000 1.052 68 F HN 0.670 nan 8.300 nan 0.000 0.573 69 G N -0.053 108.794 108.800 0.078 0.000 2.305 69 G HA2 0.348 4.308 3.960 -0.000 0.000 0.243 69 G HA3 0.348 4.308 3.960 -0.000 0.000 0.243 69 G C 1.147 176.057 174.900 0.017 0.000 1.288 69 G CA 0.473 45.595 45.100 0.035 0.000 0.901 69 G HN 0.633 nan 8.290 nan 0.000 0.516 70 G N 2.425 111.240 108.800 0.025 0.000 2.284 70 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.247 70 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.247 70 G C 1.393 176.306 174.900 0.021 0.000 1.012 70 G CA 0.798 45.906 45.100 0.013 0.000 0.618 70 G HN 0.783 nan 8.290 nan 0.000 0.521 71 R N -0.515 120.011 120.500 0.043 0.000 2.156 71 R HA 0.492 4.831 4.340 -0.000 0.000 0.207 71 R C 0.942 177.299 176.300 0.095 0.000 1.040 71 R CA 0.479 56.617 56.100 0.064 0.000 1.013 71 R CB 0.247 30.595 30.300 0.079 0.000 0.931 71 R HN 0.384 nan 8.270 nan 0.000 0.465 72 L N 1.032 122.324 121.223 0.115 0.000 2.354 72 L HA 0.336 4.676 4.340 -0.000 0.000 0.269 72 L C 0.173 177.076 176.870 0.055 0.000 1.005 72 L CA -0.982 53.908 54.840 0.085 0.000 0.819 72 L CB 2.063 44.177 42.059 0.092 0.000 1.311 72 L HN 0.097 nan 8.230 nan 0.000 0.423 73 S N -0.596 115.125 115.700 0.035 0.000 2.584 73 S HA 0.035 4.504 4.470 -0.000 0.000 0.270 73 S C 0.512 175.127 174.600 0.026 0.000 1.346 73 S CA -0.565 57.651 58.200 0.026 0.000 1.018 73 S CB 0.943 64.154 63.200 0.017 0.000 0.899 73 S HN 0.610 nan 8.310 nan 0.000 0.542 74 D N 1.647 122.061 120.400 0.023 0.000 2.158 74 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 74 D C 2.200 178.512 176.300 0.020 0.000 0.995 74 D CA 1.889 55.903 54.000 0.024 0.000 0.846 74 D CB -0.870 39.943 40.800 0.022 0.000 0.941 74 D HN 0.718 nan 8.370 nan 0.000 0.456 75 A N 0.964 123.794 122.820 0.015 0.000 1.877 75 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 75 A C 1.867 179.456 177.584 0.009 0.000 1.186 75 A CA 1.820 53.864 52.037 0.011 0.000 0.620 75 A CB -0.474 18.531 19.000 0.008 0.000 0.822 75 A HN 0.038 nan 8.150 nan 0.000 0.443 76 D N -0.094 120.311 120.400 0.007 0.000 2.144 76 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 76 D C 1.824 178.123 176.300 -0.001 0.000 0.984 76 D CA 1.087 55.087 54.000 -0.001 0.000 0.834 76 D CB -0.296 40.502 40.800 -0.003 0.000 0.955 76 D HN 0.542 nan 8.370 nan 0.000 0.465 77 I N 0.842 121.417 120.570 0.008 0.000 2.252 77 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 77 I C 2.441 178.572 176.117 0.023 0.000 1.102 77 I CA 0.911 62.218 61.300 0.011 0.000 1.385 77 I CB -0.193 37.824 38.000 0.028 0.000 1.064 77 I HN -0.080 nan 8.210 nan 0.000 0.414 78 A N 1.091 123.926 122.820 0.025 0.000 1.902 78 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 78 A C 2.055 179.656 177.584 0.028 0.000 1.181 78 A CA 1.926 53.979 52.037 0.027 0.000 0.623 78 A CB -0.654 18.360 19.000 0.022 0.000 0.818 78 A HN 0.409 nan 8.150 nan 0.000 0.443 79 N N -0.147 118.566 118.700 0.023 0.000 2.142 79 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 79 N C 1.670 177.216 175.510 0.061 0.000 1.023 79 N CA 1.438 54.504 53.050 0.027 0.000 0.852 79 N CB -0.698 37.792 38.487 0.005 0.000 0.998 79 N HN 0.254 nan 8.380 nan 0.000 0.424 80 V N 1.166 121.117 119.914 0.063 0.000 2.515 80 V HA -0.070 4.050 4.120 -0.000 0.000 0.250 80 V C 2.090 178.282 176.094 0.165 0.000 1.058 80 V CA 1.635 64.019 62.300 0.141 0.000 1.064 80 V CB -0.621 31.263 31.823 0.100 0.000 0.675 80 V HN 0.286 nan 8.190 nan 0.000 0.461 81 A N -0.187 122.685 122.820 0.087 0.000 1.898 81 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 81 A C 2.424 180.025 177.584 0.029 0.000 1.181 81 A CA 1.899 53.970 52.037 0.055 0.000 0.620 81 A CB -0.905 18.117 19.000 0.038 0.000 0.819 81 A HN 0.711 nan 8.150 nan 0.000 0.442 82 A N -1.282 121.559 122.820 0.034 0.000 1.908 82 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 82 A C 2.151 179.736 177.584 0.003 0.000 1.181 82 A CA 1.790 53.832 52.037 0.009 0.000 0.627 82 A CB -0.886 18.124 19.000 0.016 0.000 0.818 82 A HN 0.755 nan 8.150 nan 0.000 0.445 83 Y N 0.506 120.752 120.300 -0.089 0.000 2.128 83 Y HA -0.203 4.346 4.550 -0.000 0.000 0.284 83 Y C 2.002 177.764 175.900 -0.231 0.000 1.154 83 Y CA 1.811 59.815 58.100 -0.160 0.000 1.149 83 Y CB -0.350 38.037 38.460 -0.121 0.000 0.976 83 Y HN 0.272 nan 8.280 nan 0.000 0.505 84 I N 0.077 120.540 120.570 -0.179 0.000 2.226 84 I HA -0.327 3.842 4.170 -0.000 0.000 0.245 84 I C 2.678 178.646 176.117 -0.248 0.000 1.100 84 I CA 1.217 62.386 61.300 -0.219 0.000 1.374 84 I CB -0.779 37.266 38.000 0.075 0.000 1.057 84 I HN 0.344 nan 8.210 nan 0.000 0.413 85 A N 0.382 123.093 122.820 -0.181 0.000 1.908 85 A HA -0.318 4.001 4.320 -0.000 0.000 0.218 85 A C 1.994 179.445 177.584 -0.222 0.000 1.181 85 A CA 2.459 54.387 52.037 -0.182 0.000 0.627 85 A CB -0.809 18.107 19.000 -0.139 0.000 0.818 85 A HN 0.468 nan 8.150 nan 0.000 0.445 86 D N -1.451 118.790 120.400 -0.266 0.000 2.097 86 D HA -0.151 4.488 4.640 -0.000 0.000 0.197 86 D C 2.177 178.221 176.300 -0.427 0.000 0.984 86 D CA 1.325 55.156 54.000 -0.282 0.000 0.826 86 D CB -0.026 40.630 40.800 -0.240 0.000 0.973 86 D HN 0.319 nan 8.370 nan 0.000 0.460 87 Q N 0.066 119.420 119.800 -0.744 0.000 2.084 87 Q HA -0.109 4.230 4.340 -0.000 0.000 0.202 87 Q C 2.222 177.796 176.000 -0.711 0.000 0.978 87 Q CA 1.431 56.579 55.803 -1.091 0.000 0.844 87 Q CB -0.577 26.785 28.738 -2.294 0.000 0.898 87 Q HN 0.399 nan 8.270 nan 0.000 0.426 88 A N 1.222 123.814 122.820 -0.380 0.000 1.855 88 A HA -0.186 4.133 4.320 -0.000 0.000 0.215 88 A C 1.998 179.544 177.584 -0.063 0.000 1.191 88 A CA 1.506 53.517 52.037 -0.043 0.000 0.613 88 A CB -0.486 18.542 19.000 0.048 0.000 0.829 88 A HN 0.389 nan 8.150 nan 0.000 0.442 89 E N 0.084 120.222 120.200 -0.103 0.000 2.153 89 E HA -0.121 4.228 4.350 -0.000 0.000 0.194 89 E C 0.937 177.496 176.600 -0.068 0.000 0.988 89 E CA 1.066 57.430 56.400 -0.060 0.000 0.811 89 E CB -0.111 29.552 29.700 -0.062 0.000 0.746 89 E HN 0.509 nan 8.360 nan 0.000 0.466 90 N N 0.838 119.465 118.700 -0.122 0.000 2.336 90 N HA 0.014 4.753 4.740 -0.000 0.000 0.189 90 N C -0.374 175.075 175.510 -0.101 0.000 1.113 90 N CA 0.100 53.082 53.050 -0.112 0.000 0.858 90 N CB 0.296 38.697 38.487 -0.143 0.000 0.970 90 N HN 0.113 nan 8.380 nan 0.000 0.471 91 N N 1.000 119.649 118.700 -0.085 0.000 2.716 91 N HA -0.184 4.556 4.740 -0.000 0.000 0.250 91 N C 0.239 175.721 175.510 -0.046 0.000 1.033 91 N CA 0.585 53.622 53.050 -0.020 0.000 0.727 91 N CB -0.593 37.904 38.487 0.016 0.000 0.950 91 N HN 0.457 nan 8.380 nan 0.000 0.541 92 K N -1.192 119.099 120.400 -0.182 0.000 2.426 92 K HA -0.020 4.299 4.320 -0.000 0.000 0.193 92 K C 0.744 177.292 176.600 -0.087 0.000 1.028 92 K CA 0.710 56.881 56.287 -0.194 0.000 1.047 92 K CB 0.142 32.442 32.500 -0.333 0.000 0.821 92 K HN 0.388 nan 8.250 nan 0.000 0.513 93 W N 0.000 121.238 121.300 -0.103 0.000 2.388 93 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 93 W CA 0.000 57.300 57.345 -0.074 0.000 1.226 93 W CB 0.000 29.402 29.460 -0.097 0.000 1.126 93 W HN 0.000 nan 8.180 nan 0.000 0.535