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 3lcn_1_B DATA FIRST_RESID 4 DATA SEQUENCE EQYTENLKVI VAEKLAGIPN FNEDIKYVAE YIVLLIVNGG TVESVVDELA DATA SEQUENCE SLFDSVSRDT LANVVQTAFF ALEALQQGES AENIVSKIRM MNAQSLG 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 4 E HA 0.000 4.266 4.350 -0.140 0.000 0.291 4 E C 0.000 176.502 176.600 -0.164 0.000 1.382 4 E CA 0.000 56.305 56.400 -0.159 0.000 0.976 4 E CB 0.000 29.521 29.700 -0.298 0.000 0.812 5 Q N 0.593 120.244 119.800 -0.249 0.000 2.197 5 Q HA -0.325 3.958 4.340 -0.094 0.000 0.211 5 Q C 1.378 177.347 176.000 -0.052 0.000 0.993 5 Q CA 3.086 58.787 55.803 -0.169 0.000 0.883 5 Q CB -0.127 28.483 28.738 -0.214 0.000 0.916 5 Q HN 0.441 8.536 8.270 -0.293 0.000 0.418 6 Y N -3.912 116.383 120.300 -0.008 0.000 2.224 6 Y HA -0.273 4.270 4.550 -0.011 0.000 0.289 6 Y C 2.457 178.345 175.900 -0.019 0.000 1.146 6 Y CA 0.965 59.056 58.100 -0.013 0.000 1.182 6 Y CB -0.930 37.520 38.460 -0.016 0.000 0.983 6 Y HN 0.054 8.034 8.280 -0.462 0.023 0.524 7 T N 0.621 115.243 114.554 0.112 0.000 2.684 7 T HA -0.458 3.925 4.350 0.054 0.000 0.267 7 T C 2.108 176.832 174.700 0.040 0.000 1.036 7 T CA 5.096 67.230 62.100 0.056 0.000 1.148 7 T CB -0.316 68.569 68.868 0.027 0.000 0.863 7 T HN -0.377 7.803 8.240 0.076 0.106 0.436 8 E N 0.025 120.244 120.200 0.032 0.000 2.072 8 E HA -0.234 4.129 4.350 0.022 0.000 0.191 8 E C 2.478 179.096 176.600 0.030 0.000 0.985 8 E CA 2.893 59.307 56.400 0.025 0.000 0.801 8 E CB -0.657 29.052 29.700 0.014 0.000 0.750 8 E HN -0.356 8.019 8.360 0.026 0.000 0.452 9 N N -0.100 118.629 118.700 0.047 0.000 2.166 9 N HA -0.256 4.504 4.740 0.034 0.000 0.186 9 N C 2.436 177.965 175.510 0.032 0.000 1.019 9 N CA 2.646 55.724 53.050 0.047 0.000 0.856 9 N CB -0.160 38.373 38.487 0.076 0.000 0.993 9 N HN -0.731 7.685 8.380 0.061 0.000 0.426 10 L N 0.352 121.596 121.223 0.035 0.000 2.141 10 L HA -0.247 4.092 4.340 -0.003 0.000 0.209 10 L C 1.111 177.977 176.870 -0.006 0.000 1.094 10 L CA 2.975 57.817 54.840 0.004 0.000 0.763 10 L CB -0.184 41.869 42.059 -0.009 0.000 0.908 10 L HN 0.350 8.600 8.230 0.053 0.012 0.437 11 K N -0.988 119.415 120.400 0.006 0.000 2.097 11 K HA -0.339 3.984 4.320 0.004 0.000 0.205 11 K C 2.516 179.117 176.600 0.002 0.000 1.050 11 K CA 3.802 60.093 56.287 0.007 0.000 0.938 11 K CB -0.276 32.235 32.500 0.018 0.000 0.718 11 K HN -0.674 7.584 8.250 0.014 0.000 0.442 12 V N 0.308 120.224 119.914 0.003 0.000 2.358 12 V HA -0.465 3.653 4.120 -0.003 0.000 0.246 12 V C 1.783 177.874 176.094 -0.005 0.000 1.047 12 V CA 4.118 66.418 62.300 -0.000 0.000 1.035 12 V CB -0.096 31.729 31.823 0.003 0.000 0.658 12 V HN -0.777 7.418 8.190 0.008 0.000 0.452 13 I N -0.515 120.053 120.570 -0.004 0.000 2.226 13 I HA -0.547 3.619 4.170 -0.006 0.000 0.245 13 I C 2.026 178.133 176.117 -0.017 0.000 1.100 13 I CA 4.508 65.804 61.300 -0.008 0.000 1.374 13 I CB -0.200 37.797 38.000 -0.005 0.000 1.057 13 I HN -0.595 7.614 8.210 -0.001 0.000 0.413 14 V N -0.243 119.658 119.914 -0.022 0.000 2.427 14 V HA -0.559 3.538 4.120 -0.038 0.000 0.248 14 V C 1.608 177.682 176.094 -0.034 0.000 1.051 14 V CA 4.260 66.540 62.300 -0.033 0.000 1.048 14 V CB -0.300 31.502 31.823 -0.035 0.000 0.666 14 V HN -0.253 7.926 8.190 -0.019 0.000 0.456 15 A N -0.083 122.725 122.820 -0.020 0.000 1.902 15 A HA -0.339 3.971 4.320 -0.016 0.000 0.217 15 A C 1.720 179.289 177.584 -0.026 0.000 1.181 15 A CA 3.211 55.237 52.037 -0.018 0.000 0.623 15 A CB -0.869 18.124 19.000 -0.011 0.000 0.818 15 A HN -0.308 7.834 8.150 -0.014 0.000 0.443 16 E N -1.615 118.571 120.200 -0.022 0.000 2.077 16 E HA -0.314 4.024 4.350 -0.019 0.000 0.193 16 E C 1.783 178.363 176.600 -0.035 0.000 0.989 16 E CA 2.470 58.856 56.400 -0.022 0.000 0.800 16 E CB -0.149 29.542 29.700 -0.015 0.000 0.746 16 E HN -0.589 7.760 8.360 -0.019 0.000 0.452 17 K N -1.947 118.427 120.400 -0.043 0.000 2.057 17 K HA -0.198 4.092 4.320 -0.050 0.000 0.207 17 K C 2.765 179.300 176.600 -0.108 0.000 1.049 17 K CA 1.987 58.237 56.287 -0.061 0.000 0.931 17 K CB -0.266 32.202 32.500 -0.055 0.000 0.714 17 K HN -0.735 7.492 8.250 -0.038 0.000 0.440 18 L N -1.526 119.619 121.223 -0.130 0.000 2.131 18 L HA -0.266 3.863 4.340 -0.352 0.000 0.210 18 L C 1.982 178.758 176.870 -0.157 0.000 1.092 18 L CA 2.709 57.411 54.840 -0.230 0.000 0.759 18 L CB -0.316 41.630 42.059 -0.189 0.000 0.903 18 L HN -0.106 8.063 8.230 -0.101 0.000 0.435 19 A N -3.345 119.436 122.820 -0.065 0.000 2.216 19 A HA -0.187 4.140 4.320 0.012 0.000 0.214 19 A C 0.744 178.313 177.584 -0.025 0.000 1.160 19 A CA 1.252 53.277 52.037 -0.019 0.000 0.725 19 A CB -0.532 18.462 19.000 -0.009 0.000 0.784 19 A HN -0.481 7.616 8.150 -0.057 0.019 0.472 20 G N -3.105 105.661 108.800 -0.055 0.000 2.939 20 G HA2 0.116 4.061 3.960 -0.025 0.000 0.210 20 G HA3 0.116 4.205 3.960 -0.046 -0.157 0.210 20 G C 0.372 175.241 174.900 -0.051 0.000 1.160 20 G CA -0.903 44.171 45.100 -0.044 0.000 0.770 20 G HN -0.770 7.413 8.290 -0.079 0.060 0.543 21 I N 4.167 124.681 120.570 -0.093 0.000 2.363 21 I HA 0.135 4.259 4.170 -0.076 0.000 0.292 21 I C -1.766 174.366 176.117 0.025 0.000 1.075 21 I CA -2.319 58.926 61.300 -0.091 0.000 1.333 21 I CB 0.422 38.242 38.000 -0.300 0.000 1.415 21 I HN -0.697 7.393 8.210 -0.128 0.043 0.502 22 P HA 0.050 4.499 4.420 0.049 0.000 0.268 22 P C -0.545 176.811 177.300 0.092 0.000 1.204 22 P CA 0.613 63.746 63.100 0.054 0.000 0.768 22 P CB 0.383 32.104 31.700 0.034 0.000 0.842 23 N N -3.082 115.670 118.700 0.087 0.000 2.741 23 N HA -0.381 4.394 4.740 0.058 0.000 0.250 23 N C -1.182 174.399 175.510 0.117 0.000 1.115 23 N CA 0.977 54.075 53.050 0.079 0.000 0.724 23 N CB -0.623 37.900 38.487 0.059 0.000 1.090 23 N HN 0.178 8.601 8.380 0.072 0.000 0.558 24 F N 1.797 121.735 119.950 -0.019 0.000 2.406 24 F HA 0.074 4.583 4.527 -0.030 0.000 0.358 24 F C -1.092 174.687 175.800 -0.036 0.000 1.161 24 F CA -0.601 57.376 58.000 -0.038 0.000 1.185 24 F CB -0.029 38.929 39.000 -0.071 0.000 1.421 24 F HN -0.795 7.629 8.300 0.250 0.026 0.576 25 N N 8.966 127.472 118.700 -0.323 0.000 3.105 25 N HA 0.112 4.760 4.740 -0.152 0.000 0.256 25 N C -1.438 173.873 175.510 -0.332 0.000 1.174 25 N CA -0.198 52.711 53.050 -0.234 0.000 1.030 25 N CB -0.122 38.299 38.487 -0.110 0.000 1.305 25 N HN 0.323 8.519 8.380 -0.307 0.000 0.509 26 E N 0.714 120.652 120.200 -0.437 0.000 2.392 26 E HA 0.123 4.387 4.350 -0.143 0.000 0.269 26 E C -1.444 175.109 176.600 -0.077 0.000 0.924 26 E CA -1.557 54.685 56.400 -0.264 0.000 0.784 26 E CB 2.464 31.901 29.700 -0.437 0.000 1.292 26 E HN -0.476 7.598 8.360 -0.476 0.000 0.447 27 D N 1.814 122.238 120.400 0.040 0.000 2.346 27 D HA 0.000 4.634 4.640 -0.011 0.000 0.267 27 D C 0.954 177.279 176.300 0.042 0.000 1.320 27 D CA -0.105 53.916 54.000 0.035 0.000 0.951 27 D CB -0.310 40.548 40.800 0.097 0.000 1.079 27 D HN 0.142 8.567 8.370 0.093 0.000 0.509 28 I N 6.163 126.752 120.570 0.032 0.000 2.248 28 I HA -0.626 3.634 4.170 0.151 0.000 0.248 28 I C 1.319 177.453 176.117 0.029 0.000 1.107 28 I CA 3.029 64.373 61.300 0.074 0.000 1.373 28 I CB 0.103 38.137 38.000 0.057 0.000 1.055 28 I HN 0.007 8.227 8.210 0.016 0.000 0.418 29 K N -0.927 119.428 120.400 -0.075 0.000 2.057 29 K HA -0.342 3.949 4.320 -0.048 0.000 0.206 29 K C 2.504 179.093 176.600 -0.018 0.000 1.050 29 K CA 3.594 59.816 56.287 -0.108 0.000 0.935 29 K CB -0.127 32.226 32.500 -0.246 0.000 0.715 29 K HN -0.542 7.805 8.250 -0.132 -0.176 0.439 30 Y N -1.289 119.055 120.300 0.074 0.000 2.200 30 Y HA -0.233 4.369 4.550 0.085 0.000 0.290 30 Y C 2.677 178.670 175.900 0.154 0.000 1.137 30 Y CA 1.686 59.842 58.100 0.093 0.000 1.163 30 Y CB -0.662 37.842 38.460 0.073 0.000 0.988 30 Y HN -0.762 7.407 8.280 -0.184 0.000 0.518 31 V N -0.596 119.508 119.914 0.318 0.000 2.343 31 V HA -0.643 3.739 4.120 0.437 0.000 0.247 31 V C 1.670 177.914 176.094 0.249 0.000 1.051 31 V CA 4.300 66.793 62.300 0.322 0.000 1.036 31 V CB -0.535 31.421 31.823 0.221 0.000 0.654 31 V HN -0.484 7.869 8.190 0.273 0.000 0.451 32 A N -1.247 121.664 122.820 0.151 0.000 1.902 32 A HA -0.378 3.980 4.320 0.063 0.000 0.217 32 A C 1.513 179.161 177.584 0.107 0.000 1.181 32 A CA 3.421 55.510 52.037 0.088 0.000 0.623 32 A CB -1.004 18.021 19.000 0.041 0.000 0.818 32 A HN -0.172 8.057 8.150 0.131 0.000 0.443 33 E N -0.500 119.791 120.200 0.151 0.000 2.110 33 E HA -0.409 4.003 4.350 0.103 0.000 0.193 33 E C 1.796 178.510 176.600 0.190 0.000 0.988 33 E CA 3.088 59.580 56.400 0.152 0.000 0.804 33 E CB -0.041 29.770 29.700 0.185 0.000 0.745 33 E HN -0.502 7.958 8.360 0.168 0.000 0.458 34 Y N 0.121 120.485 120.300 0.107 0.000 2.145 34 Y HA -0.327 4.272 4.550 0.082 0.000 0.286 34 Y C 1.790 177.735 175.900 0.074 0.000 1.145 34 Y CA 2.542 60.702 58.100 0.100 0.000 1.148 34 Y CB -0.034 38.514 38.460 0.147 0.000 0.981 34 Y HN -0.524 7.976 8.280 0.381 0.009 0.507 35 I N -1.058 119.494 120.570 -0.030 0.000 2.179 35 I HA -0.636 3.369 4.170 -0.274 0.000 0.242 35 I C 1.833 177.863 176.117 -0.146 0.000 1.088 35 I CA 4.657 65.868 61.300 -0.148 0.000 1.357 35 I CB 0.038 38.009 38.000 -0.049 0.000 1.051 35 I HN -0.427 7.853 8.210 0.118 0.000 0.409 36 V N -0.430 119.438 119.914 -0.077 0.000 2.332 36 V HA -0.591 3.448 4.120 -0.135 0.000 0.248 36 V C 1.794 177.842 176.094 -0.077 0.000 1.055 36 V CA 4.693 66.941 62.300 -0.086 0.000 1.038 36 V CB -0.253 31.549 31.823 -0.035 0.000 0.651 36 V HN -0.345 7.828 8.190 -0.029 0.000 0.450 37 L N -1.394 119.807 121.223 -0.036 0.000 2.042 37 L HA -0.463 3.873 4.340 -0.007 0.000 0.210 37 L C 2.330 179.163 176.870 -0.062 0.000 1.076 37 L CA 3.258 58.087 54.840 -0.018 0.000 0.749 37 L CB -0.506 41.582 42.059 0.049 0.000 0.893 37 L HN -0.392 7.835 8.230 -0.006 0.000 0.432 38 L N -1.974 119.163 121.223 -0.144 0.000 2.083 38 L HA -0.432 3.843 4.340 -0.108 0.000 0.209 38 L C 2.259 179.072 176.870 -0.094 0.000 1.083 38 L CA 3.244 57.994 54.840 -0.150 0.000 0.752 38 L CB -0.374 41.523 42.059 -0.271 0.000 0.899 38 L HN -0.526 7.583 8.230 -0.202 0.000 0.433 39 I N -1.051 119.434 120.570 -0.141 0.000 2.286 39 I HA -0.475 3.621 4.170 -0.122 0.000 0.245 39 I C 2.638 178.696 176.117 -0.098 0.000 1.104 39 I CA 4.202 65.393 61.300 -0.181 0.000 1.397 39 I CB -0.103 37.642 38.000 -0.424 0.000 1.072 39 I HN -0.601 7.413 8.210 -0.169 0.094 0.417 40 V N 0.755 120.623 119.914 -0.077 0.000 2.490 40 V HA -0.441 3.664 4.120 -0.025 0.000 0.250 40 V C 1.128 177.218 176.094 -0.006 0.000 1.061 40 V CA 3.360 65.642 62.300 -0.030 0.000 1.064 40 V CB -0.186 31.628 31.823 -0.016 0.000 0.670 40 V HN -0.062 8.076 8.190 -0.086 0.000 0.461 41 N N -1.687 117.008 118.700 -0.008 0.000 2.421 41 N HA -0.015 4.731 4.740 0.011 0.000 0.201 41 N C 0.035 175.555 175.510 0.016 0.000 1.198 41 N CA 0.042 53.096 53.050 0.007 0.000 0.838 41 N CB -0.040 38.451 38.487 0.007 0.000 1.011 41 N HN -0.529 7.823 8.380 -0.020 0.016 0.463 42 G N -1.932 106.882 108.800 0.024 0.000 2.131 42 G HA2 -0.288 3.706 3.960 0.056 0.000 0.223 42 G HA3 -0.288 3.695 3.960 0.038 0.000 0.223 42 G C 0.045 174.985 174.900 0.067 0.000 0.990 42 G CA -0.047 45.081 45.100 0.046 0.000 0.671 42 G HN -0.386 7.739 8.290 0.017 0.175 0.521 43 G N 0.499 109.344 108.800 0.075 0.000 2.544 43 G HA2 0.140 4.142 3.960 0.070 0.000 0.242 43 G HA3 0.140 4.232 3.960 0.094 -0.076 0.242 43 G C -0.609 174.423 174.900 0.220 0.000 1.247 43 G CA -0.296 44.868 45.100 0.107 0.000 0.840 43 G HN -0.542 7.778 8.290 0.049 0.000 0.578 44 T N -1.632 112.995 114.554 0.122 0.000 2.948 44 T HA 0.375 4.699 4.350 -0.045 0.000 0.285 44 T C 1.274 175.933 174.700 -0.069 0.000 1.019 44 T CA -2.528 59.565 62.100 -0.012 0.000 1.013 44 T CB 3.148 71.969 68.868 -0.078 0.000 1.117 44 T HN -0.161 8.123 8.240 0.074 0.000 0.533 45 V N 1.762 121.425 119.914 -0.419 0.000 2.282 45 V HA -0.563 3.470 4.120 -0.145 0.000 0.249 45 V C 1.858 177.897 176.094 -0.092 0.000 1.057 45 V CA 4.514 66.638 62.300 -0.293 0.000 1.032 45 V CB -0.144 31.429 31.823 -0.416 0.000 0.645 45 V HN 0.424 8.237 8.190 -0.629 0.000 0.447 46 E N -1.113 119.027 120.200 -0.100 0.000 2.047 46 E HA -0.327 3.997 4.350 -0.043 0.000 0.191 46 E C 1.742 178.335 176.600 -0.013 0.000 0.987 46 E CA 2.960 59.330 56.400 -0.049 0.000 0.799 46 E CB -0.639 29.030 29.700 -0.051 0.000 0.752 46 E HN 0.032 8.310 8.360 -0.134 0.002 0.449 47 S N -0.554 115.144 115.700 -0.004 0.000 2.383 47 S HA -0.233 4.243 4.470 0.010 0.000 0.227 47 S C 2.259 176.871 174.600 0.021 0.000 1.026 47 S CA 3.169 61.377 58.200 0.012 0.000 0.981 47 S CB 0.067 63.276 63.200 0.015 0.000 0.818 47 S HN -0.601 7.702 8.310 -0.012 0.000 0.472 48 V N 3.350 123.286 119.914 0.037 0.000 2.307 48 V HA -0.468 3.644 4.120 -0.014 0.000 0.245 48 V C 1.680 177.797 176.094 0.039 0.000 1.045 48 V CA 4.311 66.628 62.300 0.028 0.000 1.024 48 V CB -0.157 31.715 31.823 0.080 0.000 0.651 48 V HN -0.330 7.893 8.190 0.055 0.000 0.449 49 V N 0.948 120.889 119.914 0.044 0.000 2.332 49 V HA -0.639 3.519 4.120 0.063 0.000 0.248 49 V C 1.810 177.938 176.094 0.057 0.000 1.055 49 V CA 4.684 67.013 62.300 0.048 0.000 1.038 49 V CB -0.390 31.447 31.823 0.023 0.000 0.651 49 V HN -0.025 8.187 8.190 0.038 0.000 0.450 50 D N -1.132 119.292 120.400 0.040 0.000 2.117 50 D HA -0.313 4.352 4.640 0.040 0.000 0.197 50 D C 2.583 178.917 176.300 0.057 0.000 0.987 50 D CA 3.378 57.403 54.000 0.041 0.000 0.829 50 D CB -0.688 40.127 40.800 0.026 0.000 0.961 50 D HN -0.202 8.185 8.370 0.029 0.000 0.460 51 E N -0.434 119.805 120.200 0.064 0.000 2.051 51 E HA -0.250 4.154 4.350 0.089 0.000 0.192 51 E C 2.558 179.246 176.600 0.146 0.000 0.991 51 E CA 2.438 58.897 56.400 0.099 0.000 0.799 51 E CB -0.150 29.605 29.700 0.092 0.000 0.748 51 E HN -0.642 7.749 8.360 0.051 0.000 0.449 52 L N -1.342 119.985 121.223 0.174 0.000 2.141 52 L HA -0.357 4.214 4.340 0.385 0.000 0.209 52 L C 2.080 179.089 176.870 0.233 0.000 1.094 52 L CA 2.907 57.922 54.840 0.291 0.000 0.763 52 L CB -0.651 41.587 42.059 0.297 0.000 0.908 52 L HN -0.140 8.171 8.230 0.136 0.000 0.437 53 A N -1.575 121.332 122.820 0.145 0.000 1.969 53 A HA -0.245 4.163 4.320 0.146 0.000 0.218 53 A C 1.137 178.763 177.584 0.069 0.000 1.169 53 A CA 2.876 54.981 52.037 0.113 0.000 0.635 53 A CB -0.319 18.727 19.000 0.076 0.000 0.810 53 A HN 0.101 8.214 8.150 0.121 0.109 0.445 54 S N -2.251 113.470 115.700 0.036 0.000 2.406 54 S HA -0.182 4.288 4.470 0.001 0.000 0.228 54 S C 1.704 176.260 174.600 -0.074 0.000 1.020 54 S CA 2.430 60.626 58.200 -0.007 0.000 0.965 54 S CB 0.094 63.290 63.200 -0.007 0.000 0.798 54 S HN -0.653 7.685 8.310 0.046 0.000 0.488 55 L N 1.117 122.249 121.223 -0.152 0.000 2.084 55 L HA -0.096 4.019 4.340 -0.375 0.000 0.202 55 L C 0.683 177.220 176.870 -0.557 0.000 1.074 55 L CA 2.263 56.828 54.840 -0.458 0.000 0.757 55 L CB 0.912 42.532 42.059 -0.731 0.000 0.918 55 L HN -0.842 7.240 8.230 -0.090 0.094 0.444 56 F N -2.595 117.417 119.950 0.104 0.000 2.434 56 F HA 0.167 4.741 4.527 0.079 0.000 0.316 56 F C -0.930 174.933 175.800 0.105 0.000 1.222 56 F CA -2.163 55.908 58.000 0.119 0.000 1.207 56 F CB -1.369 37.772 39.000 0.235 0.000 1.466 56 F HN -0.084 8.209 8.300 -0.011 0.000 0.545 57 D N -2.198 118.295 120.400 0.155 0.000 2.325 57 D HA -0.002 4.717 4.640 0.131 0.000 0.234 57 D C 0.350 176.718 176.300 0.113 0.000 1.122 57 D CA -0.067 54.002 54.000 0.116 0.000 0.850 57 D CB -0.981 39.854 40.800 0.058 0.000 0.921 57 D HN -0.269 8.157 8.370 0.093 0.000 0.513 58 S N -1.213 114.576 115.700 0.148 0.000 2.575 58 S HA 0.009 4.534 4.470 0.092 0.000 0.215 58 S C 0.377 175.061 174.600 0.141 0.000 0.966 58 S CA 0.042 58.315 58.200 0.122 0.000 0.911 58 S CB 0.464 63.730 63.200 0.110 0.000 0.780 58 S HN -0.331 8.025 8.310 0.190 0.068 0.514 59 V N 3.508 123.529 119.914 0.179 0.000 2.513 59 V HA 0.201 4.402 4.120 0.134 0.000 0.299 59 V C -0.687 175.475 176.094 0.114 0.000 1.035 59 V CA -1.592 60.803 62.300 0.159 0.000 0.889 59 V CB 2.877 34.828 31.823 0.213 0.000 0.988 59 V HN -0.835 7.419 8.190 0.207 0.060 0.440 60 S N 6.488 122.234 115.700 0.075 0.000 2.579 60 S HA -0.013 4.492 4.470 0.058 0.000 0.275 60 S C 0.820 175.452 174.600 0.052 0.000 1.345 60 S CA -0.293 57.941 58.200 0.056 0.000 1.031 60 S CB 1.471 64.693 63.200 0.038 0.000 0.892 60 S HN 0.314 8.664 8.310 0.066 0.000 0.529 61 R N 2.399 122.927 120.500 0.045 0.000 2.091 61 R HA -0.358 4.012 4.340 0.050 0.000 0.238 61 R C 1.537 177.851 176.300 0.023 0.000 1.136 61 R CA 3.896 60.019 56.100 0.039 0.000 0.959 61 R CB -0.370 29.948 30.300 0.030 0.000 0.856 61 R HN 0.787 9.082 8.270 0.042 0.000 0.437 62 D N -2.948 117.462 120.400 0.017 0.000 2.144 62 D HA -0.168 4.474 4.640 0.003 0.000 0.200 62 D C 2.413 178.713 176.300 0.001 0.000 0.978 62 D CA 3.385 57.389 54.000 0.007 0.000 0.833 62 D CB -0.607 40.197 40.800 0.007 0.000 0.961 62 D HN 0.124 8.506 8.370 0.019 0.000 0.470 63 T N 3.261 117.816 114.554 0.002 0.000 2.746 63 T HA -0.355 3.982 4.350 -0.022 0.000 0.267 63 T C 2.128 176.810 174.700 -0.031 0.000 1.039 63 T CA 4.595 66.684 62.100 -0.017 0.000 1.142 63 T CB 0.051 68.908 68.868 -0.018 0.000 0.866 63 T HN -0.528 7.717 8.240 0.010 0.000 0.444 64 L N 0.075 121.295 121.223 -0.006 0.000 2.046 64 L HA -0.390 3.933 4.340 -0.030 0.000 0.208 64 L C 1.741 178.610 176.870 -0.002 0.000 1.077 64 L CA 3.132 57.973 54.840 0.002 0.000 0.747 64 L CB -0.553 41.543 42.059 0.062 0.000 0.896 64 L HN -0.394 7.844 8.230 0.015 0.000 0.432 65 A N -1.738 121.082 122.820 0.000 0.000 1.933 65 A HA -0.448 3.867 4.320 -0.008 0.000 0.218 65 A C 1.411 178.980 177.584 -0.024 0.000 1.175 65 A CA 3.261 55.290 52.037 -0.012 0.000 0.628 65 A CB -0.858 18.131 19.000 -0.018 0.000 0.814 65 A HN 0.306 8.459 8.150 0.005 0.000 0.444 66 N N -1.297 117.390 118.700 -0.022 0.000 2.120 66 N HA -0.305 4.427 4.740 -0.013 0.000 0.188 66 N C 2.052 177.548 175.510 -0.024 0.000 1.024 66 N CA 3.428 56.467 53.050 -0.019 0.000 0.852 66 N CB 0.251 38.729 38.487 -0.016 0.000 1.003 66 N HN -0.538 7.830 8.380 -0.019 0.000 0.424 67 V N 0.440 120.329 119.914 -0.042 0.000 2.295 67 V HA -0.511 3.576 4.120 -0.055 0.000 0.246 67 V C 1.817 177.897 176.094 -0.024 0.000 1.049 67 V CA 4.301 66.568 62.300 -0.054 0.000 1.024 67 V CB 0.052 31.816 31.823 -0.099 0.000 0.648 67 V HN -0.610 7.551 8.190 -0.049 0.000 0.447 68 V N -0.399 119.516 119.914 0.001 0.000 2.358 68 V HA -0.583 3.564 4.120 0.045 0.000 0.246 68 V C 1.834 178.004 176.094 0.126 0.000 1.047 68 V CA 4.264 66.603 62.300 0.066 0.000 1.035 68 V CB -0.289 31.595 31.823 0.102 0.000 0.658 68 V HN -0.467 7.722 8.190 -0.002 0.000 0.452 69 Q N -0.602 119.195 119.800 -0.004 0.000 2.084 69 Q HA -0.317 3.887 4.340 -0.227 0.000 0.202 69 Q C 2.239 178.127 176.000 -0.186 0.000 0.978 69 Q CA 3.177 58.871 55.803 -0.181 0.000 0.844 69 Q CB -0.516 28.076 28.738 -0.243 0.000 0.898 69 Q HN 0.089 8.342 8.270 -0.029 0.000 0.426 70 T N 2.942 117.481 114.554 -0.025 0.000 2.746 70 T HA -0.490 3.957 4.350 0.163 0.000 0.267 70 T C 1.517 176.244 174.700 0.046 0.000 1.039 70 T CA 5.064 67.203 62.100 0.065 0.000 1.142 70 T CB -0.262 68.633 68.868 0.046 0.000 0.866 70 T HN -0.503 7.728 8.240 -0.015 0.000 0.444 71 A N 1.933 124.747 122.820 -0.010 0.000 1.883 71 A HA -0.331 3.946 4.320 -0.073 0.000 0.217 71 A C 1.566 179.073 177.584 -0.128 0.000 1.186 71 A CA 3.187 55.170 52.037 -0.089 0.000 0.624 71 A CB -0.783 18.117 19.000 -0.168 0.000 0.822 71 A HN -0.455 7.689 8.150 -0.010 0.000 0.444 72 F N -2.011 117.862 119.950 -0.128 0.000 2.134 72 F HA -0.388 4.088 4.527 -0.086 0.000 0.299 72 F C 1.997 177.781 175.800 -0.027 0.000 1.097 72 F CA 4.241 62.162 58.000 -0.133 0.000 1.264 72 F CB -0.110 38.743 39.000 -0.245 0.000 1.001 72 F HN -0.578 7.805 8.300 0.138 0.000 0.479 73 F N -1.958 118.074 119.950 0.136 0.000 2.234 73 F HA -0.507 4.053 4.527 0.054 0.000 0.299 73 F C 1.809 177.610 175.800 0.001 0.000 1.087 73 F CA 2.639 60.671 58.000 0.053 0.000 1.340 73 F CB -0.099 38.922 39.000 0.035 0.000 1.031 73 F HN -0.136 8.196 8.300 0.054 0.000 0.500 74 A N 0.181 123.101 122.820 0.167 0.000 1.898 74 A HA -0.261 4.092 4.320 0.056 0.000 0.216 74 A C 1.411 178.985 177.584 -0.015 0.000 1.181 74 A CA 2.992 55.062 52.037 0.054 0.000 0.620 74 A CB -0.782 18.230 19.000 0.021 0.000 0.819 74 A HN 0.166 8.406 8.150 0.151 0.000 0.442 75 L N -0.874 120.322 121.223 -0.045 0.000 2.012 75 L HA -0.408 3.834 4.340 -0.163 0.000 0.210 75 L C 1.661 178.450 176.870 -0.135 0.000 1.073 75 L CA 3.039 57.806 54.840 -0.121 0.000 0.748 75 L CB -0.468 41.509 42.059 -0.136 0.000 0.891 75 L HN -0.231 7.975 8.230 -0.040 0.000 0.431 76 E N -0.759 119.432 120.200 -0.016 0.000 2.058 76 E HA -0.404 3.925 4.350 -0.036 0.000 0.194 76 E C 1.829 178.396 176.600 -0.055 0.000 0.997 76 E CA 2.722 59.118 56.400 -0.006 0.000 0.801 76 E CB -0.461 29.302 29.700 0.106 0.000 0.746 76 E HN -0.465 7.928 8.360 0.054 0.000 0.450 77 A N -0.899 121.900 122.820 -0.034 0.000 1.902 77 A HA -0.204 4.089 4.320 -0.045 0.000 0.217 77 A C 2.281 179.809 177.584 -0.094 0.000 1.181 77 A CA 2.856 54.863 52.037 -0.050 0.000 0.623 77 A CB -0.448 18.537 19.000 -0.025 0.000 0.818 77 A HN -0.496 7.656 8.150 0.003 0.000 0.443 78 L N -2.017 119.115 121.223 -0.152 0.000 2.046 78 L HA -0.346 4.092 4.340 -0.103 -0.159 0.208 78 L C 3.452 180.098 176.870 -0.375 0.000 1.077 78 L CA 2.654 57.362 54.840 -0.220 0.000 0.747 78 L CB -0.303 41.590 42.059 -0.277 0.000 0.896 78 L HN -0.079 8.064 8.230 -0.146 0.000 0.432 79 Q N -1.801 117.692 119.800 -0.512 0.000 2.224 79 Q HA -0.238 3.800 4.340 -0.503 0.000 0.203 79 Q C 2.061 177.992 176.000 -0.115 0.000 0.970 79 Q CA 2.443 58.007 55.803 -0.398 0.000 0.865 79 Q CB -0.089 28.462 28.738 -0.311 0.000 0.922 79 Q HN -0.369 7.623 8.270 -0.463 0.000 0.445 80 Q N -2.958 116.787 119.800 -0.091 0.000 2.444 80 Q HA -0.062 4.265 4.340 -0.021 0.000 0.206 80 Q C 0.593 176.585 176.000 -0.015 0.000 0.948 80 Q CA 0.156 55.937 55.803 -0.036 0.000 0.946 80 Q CB 0.396 29.113 28.738 -0.034 0.000 1.027 80 Q HN -0.463 7.628 8.270 -0.112 0.112 0.513 81 G N -2.164 106.631 108.800 -0.009 0.000 2.157 81 G HA2 -0.436 3.555 3.960 0.051 0.000 0.239 81 G HA3 -0.436 3.539 3.960 0.025 0.000 0.239 81 G C -0.343 174.565 174.900 0.014 0.000 0.982 81 G CA -0.327 44.787 45.100 0.023 0.000 0.650 81 G HN -0.479 7.610 8.290 -0.031 0.183 0.527 82 E N 0.934 121.131 120.200 -0.006 0.000 2.398 82 E HA -0.024 4.325 4.350 -0.002 0.000 0.263 82 E C -0.254 176.351 176.600 0.009 0.000 1.046 82 E CA 0.098 56.495 56.400 -0.004 0.000 0.908 82 E CB 0.914 30.604 29.700 -0.017 0.000 0.963 82 E HN -0.388 7.960 8.360 -0.021 0.000 0.431 83 S N 1.588 117.294 115.700 0.011 0.000 2.565 83 S HA 0.136 4.622 4.470 0.028 0.000 0.276 83 S C 0.948 175.557 174.600 0.015 0.000 1.326 83 S CA -0.677 57.534 58.200 0.018 0.000 1.045 83 S CB 1.525 64.734 63.200 0.014 0.000 0.918 83 S HN 0.121 8.435 8.310 0.006 0.000 0.505 84 A N 5.821 128.655 122.820 0.024 0.000 1.940 84 A HA -0.277 4.054 4.320 0.017 0.000 0.219 84 A C 2.055 179.646 177.584 0.012 0.000 1.176 84 A CA 2.970 55.019 52.037 0.020 0.000 0.631 84 A CB -0.664 18.353 19.000 0.029 0.000 0.814 84 A HN 0.817 8.986 8.150 0.032 0.000 0.446 85 E N -1.611 118.596 120.200 0.011 0.000 2.058 85 E HA -0.338 4.015 4.350 0.005 0.000 0.194 85 E C 2.477 179.079 176.600 0.003 0.000 0.997 85 E CA 3.389 59.792 56.400 0.006 0.000 0.801 85 E CB -0.358 29.346 29.700 0.006 0.000 0.746 85 E HN 0.316 8.673 8.360 0.013 0.012 0.450 86 N N -0.738 117.964 118.700 0.003 0.000 2.188 86 N HA -0.230 4.509 4.740 -0.002 0.000 0.184 86 N C 2.579 178.088 175.510 -0.002 0.000 1.018 86 N CA 2.785 55.834 53.050 -0.001 0.000 0.858 86 N CB -0.288 38.197 38.487 -0.003 0.000 0.989 86 N HN -0.604 7.779 8.380 0.004 0.000 0.426 87 I N 0.842 121.412 120.570 -0.000 0.000 2.226 87 I HA -0.513 3.657 4.170 -0.000 0.000 0.245 87 I C 1.657 177.776 176.117 0.002 0.000 1.100 87 I CA 4.352 65.653 61.300 0.001 0.000 1.374 87 I CB -0.031 37.971 38.000 0.003 0.000 1.057 87 I HN -0.780 7.431 8.210 0.001 0.000 0.413 88 V N 0.597 120.512 119.914 0.002 0.000 2.332 88 V HA -0.628 3.491 4.120 -0.001 0.000 0.248 88 V C 1.967 178.060 176.094 -0.002 0.000 1.055 88 V CA 4.960 67.260 62.300 -0.000 0.000 1.038 88 V CB -0.332 31.491 31.823 0.000 0.000 0.651 88 V HN -0.132 8.060 8.190 0.003 0.000 0.450 89 S N -0.161 115.538 115.700 -0.002 0.000 2.368 89 S HA -0.305 4.164 4.470 -0.003 0.000 0.225 89 S C 2.019 176.617 174.600 -0.003 0.000 1.030 89 S CA 3.738 61.936 58.200 -0.003 0.000 0.999 89 S CB -0.651 62.547 63.200 -0.003 0.000 0.844 89 S HN -0.421 7.889 8.310 -0.001 0.000 0.459 90 K N 1.659 122.057 120.400 -0.003 0.000 2.057 90 K HA -0.258 4.059 4.320 -0.005 0.000 0.207 90 K C 2.511 179.111 176.600 -0.001 0.000 1.049 90 K CA 3.302 59.587 56.287 -0.003 0.000 0.931 90 K CB -0.113 32.384 32.500 -0.004 0.000 0.714 90 K HN -0.769 7.479 8.250 -0.003 0.000 0.440 91 I N -0.726 119.845 120.570 0.001 0.000 2.315 91 I HA -0.364 3.808 4.170 0.003 0.000 0.248 91 I C 1.971 178.085 176.117 -0.005 0.000 1.117 91 I CA 3.698 64.998 61.300 -0.000 0.000 1.404 91 I CB -0.102 37.898 38.000 -0.001 0.000 1.071 91 I HN -0.419 7.791 8.210 0.001 0.000 0.419 92 R N -1.337 119.160 120.500 -0.005 0.000 2.120 92 R HA -0.352 3.983 4.340 -0.008 0.000 0.234 92 R C 2.576 178.873 176.300 -0.005 0.000 1.123 92 R CA 3.713 59.809 56.100 -0.006 0.000 0.975 92 R CB -0.208 30.090 30.300 -0.005 0.000 0.866 92 R HN -0.313 7.954 8.270 -0.004 0.000 0.446 93 M N 0.828 120.425 119.600 -0.004 0.000 2.175 93 M HA -0.297 4.180 4.480 -0.004 0.000 0.264 93 M C 1.623 177.921 176.300 -0.004 0.000 1.063 93 M CA 3.546 58.843 55.300 -0.004 0.000 1.119 93 M CB 0.209 32.807 32.600 -0.004 0.000 1.377 93 M HN -0.576 7.700 8.290 -0.004 0.012 0.415 94 M N -1.500 118.098 119.600 -0.003 0.000 2.099 94 M HA -0.399 4.080 4.480 -0.001 0.000 0.262 94 M C 2.177 178.474 176.300 -0.005 0.000 1.067 94 M CA 3.557 58.855 55.300 -0.002 0.000 1.124 94 M CB -0.228 32.373 32.600 0.002 0.000 1.353 94 M HN -0.484 7.720 8.290 -0.003 0.085 0.410 95 N N -1.468 117.228 118.700 -0.008 0.000 2.104 95 N HA -0.230 4.502 4.740 -0.014 0.000 0.190 95 N C 1.513 177.019 175.510 -0.007 0.000 1.024 95 N CA 2.687 55.730 53.050 -0.011 0.000 0.853 95 N CB -0.214 38.264 38.487 -0.014 0.000 1.008 95 N HN -0.246 8.129 8.380 -0.008 0.000 0.424 96 A N -2.028 120.789 122.820 -0.005 0.000 2.072 96 A HA -0.017 4.302 4.320 -0.003 0.000 0.216 96 A C -0.099 177.483 177.584 -0.003 0.000 1.156 96 A CA 0.791 52.826 52.037 -0.003 0.000 0.701 96 A CB 0.536 19.534 19.000 -0.003 0.000 0.816 96 A HN -0.534 7.613 8.150 -0.005 0.000 0.458 97 Q N -5.825 113.973 119.800 -0.003 0.000 2.494 97 Q HA -0.426 3.912 4.340 -0.002 0.000 0.266 97 Q C -1.448 174.551 176.000 -0.002 0.000 1.053 97 Q CA 1.001 56.803 55.803 -0.002 0.000 1.029 97 Q CB -2.602 26.135 28.738 -0.001 0.000 1.423 97 Q HN -0.103 8.010 8.270 -0.003 0.155 0.516 98 S N -2.235 113.463 115.700 -0.003 0.000 2.532 98 S HA 0.240 4.709 4.470 -0.002 0.000 0.299 98 S C 0.324 174.922 174.600 -0.003 0.000 1.105 98 S CA -2.224 55.975 58.200 -0.003 0.000 1.018 98 S CB 1.025 64.224 63.200 -0.002 0.000 1.021 98 S HN -0.729 7.563 8.310 -0.003 0.017 0.483 99 L N 5.598 126.819 121.223 -0.003 0.000 2.093 99 L HA -0.065 4.272 4.340 -0.004 0.000 0.208 99 L C 1.388 178.256 176.870 -0.004 0.000 1.085 99 L CA 0.874 55.711 54.840 -0.004 0.000 0.755 99 L CB 0.004 42.060 42.059 -0.004 0.000 0.904 99 L HN 0.543 8.771 8.230 -0.003 0.000 0.435 100 G N 0.000 108.798 108.800 -0.003 0.000 5.446 100 G HA2 0.000 nan 3.960 nan 0.000 0.244 100 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 100 G CA 0.000 45.099 45.100 -0.003 0.000 0.502 100 G HN 0.000 8.288 8.290 -0.003 0.000 0.925