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 2cup_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGCVE CRKPIGADSK EVHYKNRFWH DTCFRCAKCL HPLANETFVA DATA SEQUENCE KDNKILCNKC TTREDSPKCK GCFKAIVAGD QNVEYKGTVW HKDCFSGPSS DATA SEQUENCE G 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.948 3.960 -0.020 0.000 0.244 1 G C 0.000 174.887 174.900 -0.022 0.000 0.946 1 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 2 S N -0.125 115.562 115.700 -0.022 0.000 2.478 2 S HA 0.235 4.694 4.470 -0.019 0.000 0.222 2 S C 0.553 175.138 174.600 -0.025 0.000 1.008 2 S CA 0.788 58.975 58.200 -0.021 0.000 0.928 2 S CB 0.597 63.786 63.200 -0.018 0.000 0.781 2 S HN -0.088 8.209 8.310 -0.022 0.000 0.518 3 S N 0.361 116.042 115.700 -0.031 0.000 3.171 3 S HA 0.030 4.480 4.470 -0.034 0.000 0.258 3 S C -0.250 174.321 174.600 -0.049 0.000 1.083 3 S CA 0.177 58.355 58.200 -0.038 0.000 0.801 3 S CB 0.599 63.776 63.200 -0.038 0.000 0.831 3 S HN -0.397 7.862 8.310 -0.032 0.032 0.462 4 G N 3.955 112.723 108.800 -0.054 0.000 2.402 4 G HA2 -0.238 3.680 3.960 -0.071 0.000 0.241 4 G HA3 -0.238 3.684 3.960 -0.063 0.000 0.241 4 G C -0.917 173.924 174.900 -0.098 0.000 0.871 4 G CA 0.097 45.155 45.100 -0.070 0.000 1.232 4 G HN 0.114 8.375 8.290 -0.048 0.000 0.369 5 S N 1.765 117.392 115.700 -0.121 0.000 2.779 5 S HA 0.148 4.519 4.470 -0.165 0.000 0.293 5 S C -0.589 173.867 174.600 -0.240 0.000 1.150 5 S CA -0.323 57.782 58.200 -0.158 0.000 1.057 5 S CB 2.586 65.717 63.200 -0.115 0.000 1.021 5 S HN -0.172 8.072 8.310 -0.110 0.000 0.485 6 S N 5.907 121.379 115.700 -0.381 0.000 2.626 6 S HA -0.116 3.927 4.470 -0.711 0.000 0.303 6 S C -0.227 174.074 174.600 -0.498 0.000 1.256 6 S CA 0.514 58.299 58.200 -0.691 0.000 1.069 6 S CB 0.558 63.076 63.200 -1.136 0.000 0.807 6 S HN 0.281 8.381 8.310 -0.351 0.000 0.500 7 G N 3.455 112.017 108.800 -0.396 0.000 2.685 7 G HA2 0.490 4.316 3.960 -0.224 0.000 0.298 7 G HA3 0.490 4.355 3.960 -0.158 0.000 0.298 7 G C -2.077 172.699 174.900 -0.208 0.000 1.277 7 G CA -1.121 43.838 45.100 -0.234 0.000 0.986 7 G HN -0.126 7.932 8.290 -0.387 0.000 0.487 8 C N 0.585 119.766 119.300 -0.199 0.000 2.405 8 C HA 0.579 5.108 4.460 -0.324 -0.263 0.365 8 C C 1.455 176.338 174.990 -0.178 0.000 1.233 8 C CA -1.860 57.010 59.018 -0.245 0.000 2.230 8 C CB 1.608 29.208 27.740 -0.235 0.000 2.443 8 C HN 0.257 8.290 8.230 -0.144 0.111 0.556 9 V N 1.692 121.428 119.914 -0.296 0.000 3.590 9 V HA 0.194 4.255 4.120 -0.099 0.000 0.265 9 V C 0.291 176.383 176.094 -0.003 0.000 1.239 9 V CA 2.193 64.392 62.300 -0.167 0.000 1.117 9 V CB 0.150 31.824 31.823 -0.248 0.000 0.818 9 V HN 0.043 7.902 8.190 -0.552 0.000 0.451 10 E N 0.844 121.079 120.200 0.059 0.000 2.045 10 E HA -0.081 4.388 4.350 0.199 0.000 0.190 10 E C 0.990 177.667 176.600 0.128 0.000 0.968 10 E CA 1.988 58.502 56.400 0.189 0.000 0.813 10 E CB 0.841 30.748 29.700 0.345 0.000 0.780 10 E HN -0.339 7.958 8.360 -0.036 0.041 0.455 11 C N -3.833 115.546 119.300 0.132 0.000 2.697 11 C HA 0.304 4.821 4.460 0.095 0.000 0.267 11 C C -0.294 174.742 174.990 0.077 0.000 1.278 11 C CA -1.747 57.340 59.018 0.115 0.000 1.708 11 C CB 0.945 28.782 27.740 0.161 0.000 1.860 11 C HN -0.623 7.696 8.230 0.148 0.000 0.589 12 R N -1.589 118.940 120.500 0.048 0.000 3.741 12 R HA -0.366 4.185 4.340 -0.006 -0.215 0.292 12 R C -0.986 175.330 176.300 0.026 0.000 1.176 12 R CA 1.251 57.363 56.100 0.019 0.000 0.794 12 R CB -2.562 27.750 30.300 0.020 0.000 1.213 12 R HN 0.240 8.469 8.270 0.041 0.065 0.494 13 K N -1.079 119.357 120.400 0.061 0.000 2.221 13 K HA 0.504 4.850 4.320 0.044 0.000 0.243 13 K C -2.178 174.464 176.600 0.069 0.000 0.968 13 K CA -3.256 53.080 56.287 0.081 0.000 0.846 13 K CB 1.475 34.055 32.500 0.134 0.000 1.141 13 K HN -0.730 7.539 8.250 0.083 0.030 0.434 14 P HA 0.060 4.447 4.420 -0.055 0.000 0.271 14 P C -1.003 176.334 177.300 0.062 0.000 1.216 14 P CA -0.162 62.939 63.100 0.002 0.000 0.776 14 P CB 0.237 31.931 31.700 -0.010 0.000 0.881 15 I N 1.612 122.164 120.570 -0.029 0.000 2.392 15 I HA 0.092 4.429 4.170 0.280 0.000 0.295 15 I C 0.702 176.814 176.117 -0.009 0.000 0.985 15 I CA -0.813 60.501 61.300 0.024 0.000 1.221 15 I CB 1.729 39.627 38.000 -0.170 0.000 1.366 15 I HN -0.329 7.810 8.210 -0.118 0.000 0.467 16 G N 3.746 112.572 108.800 0.044 0.000 2.580 16 G HA2 0.124 4.075 3.960 -0.015 0.000 0.278 16 G HA3 0.124 4.096 3.960 0.020 0.000 0.278 16 G C -1.529 173.364 174.900 -0.013 0.000 1.212 16 G CA -1.023 44.081 45.100 0.006 0.000 0.939 16 G HN -0.177 8.183 8.290 0.118 0.000 0.513 17 A N -0.329 122.480 122.820 -0.019 0.000 1.898 17 A HA -0.081 4.217 4.320 -0.036 0.000 0.214 17 A C 1.236 178.820 177.584 -0.001 0.000 1.183 17 A CA 1.941 53.965 52.037 -0.022 0.000 0.622 17 A CB 0.230 19.215 19.000 -0.025 0.000 0.824 17 A HN 0.022 8.161 8.150 -0.017 0.000 0.444 18 D N -1.405 118.998 120.400 0.006 0.000 2.144 18 D HA -0.067 4.580 4.640 0.013 0.000 0.200 18 D C -0.048 176.268 176.300 0.028 0.000 0.978 18 D CA 0.901 54.909 54.000 0.014 0.000 0.833 18 D CB -0.176 40.631 40.800 0.011 0.000 0.961 18 D HN 0.113 8.485 8.370 0.002 0.000 0.470 19 S N -0.614 115.109 115.700 0.038 0.000 2.546 19 S HA -0.212 4.293 4.470 0.058 0.000 0.290 19 S C -0.027 174.618 174.600 0.076 0.000 1.262 19 S CA 0.470 58.710 58.200 0.067 0.000 1.083 19 S CB 0.324 63.587 63.200 0.104 0.000 0.859 19 S HN -0.530 7.799 8.310 0.032 0.000 0.495 20 K N 6.896 127.342 120.400 0.077 0.000 2.351 20 K HA -0.133 4.225 4.320 0.064 0.000 0.287 20 K C -0.262 176.398 176.600 0.099 0.000 1.068 20 K CA 0.406 56.739 56.287 0.076 0.000 0.998 20 K CB -0.587 31.954 32.500 0.069 0.000 0.968 20 K HN 0.404 8.696 8.250 0.071 0.000 0.464 21 E N 2.154 122.407 120.200 0.089 0.000 2.259 21 E HA 0.383 4.895 4.350 0.116 -0.093 0.257 21 E C -0.321 176.319 176.600 0.067 0.000 0.998 21 E CA -2.571 53.885 56.400 0.095 0.000 0.866 21 E CB 2.272 32.019 29.700 0.079 0.000 1.220 21 E HN -0.306 8.100 8.360 0.076 0.000 0.415 22 V N 0.785 120.720 119.914 0.034 0.000 2.349 22 V HA 0.180 4.236 4.120 -0.108 0.000 0.284 22 V C -1.437 174.655 176.094 -0.003 0.000 1.014 22 V CA -0.838 61.376 62.300 -0.144 0.000 0.826 22 V CB 0.737 32.108 31.823 -0.754 0.000 1.009 22 V HN 0.007 8.251 8.190 0.090 0.000 0.431 23 H N 9.401 128.442 119.070 -0.049 0.000 2.652 23 H HA 0.391 4.857 4.556 -0.573 -0.255 0.298 23 H C -1.701 173.584 175.328 -0.072 0.000 1.076 23 H CA -1.694 54.223 56.048 -0.219 0.000 1.360 23 H CB 0.512 30.235 29.762 -0.066 0.000 1.421 23 H HN 0.300 8.624 8.280 0.154 0.048 0.464 24 Y N 7.717 127.656 120.300 -0.601 0.000 2.482 24 Y HA -0.042 4.184 4.550 -0.540 0.000 0.334 24 Y C -1.313 174.438 175.900 -0.248 0.000 1.091 24 Y CA 0.498 58.363 58.100 -0.392 0.000 1.027 24 Y CB 2.235 40.597 38.460 -0.163 0.000 1.306 24 Y HN -0.270 7.671 8.280 -0.389 0.106 0.446 25 K N 5.525 125.508 120.400 -0.696 0.000 3.148 25 K HA -0.424 3.640 4.320 -0.426 0.000 0.267 25 K C -1.372 175.078 176.600 -0.251 0.000 0.996 25 K CA 1.317 57.361 56.287 -0.405 0.000 0.737 25 K CB -2.811 29.570 32.500 -0.199 0.000 1.308 25 K HN 0.868 8.494 8.250 -1.039 0.000 0.470 26 N N -8.240 110.282 118.700 -0.298 0.000 2.725 26 N HA -0.423 4.339 4.740 0.037 0.000 0.249 26 N C -0.663 174.663 175.510 -0.307 0.000 1.103 26 N CA 1.483 54.446 53.050 -0.145 0.000 0.707 26 N CB -1.012 37.448 38.487 -0.045 0.000 1.043 26 N HN 0.249 8.372 8.380 -0.428 0.000 0.553 27 R N -3.399 116.724 120.500 -0.629 0.000 3.018 27 R HA 0.239 4.259 4.340 -0.533 0.000 0.243 27 R C -2.394 173.035 176.300 -1.452 0.000 1.315 27 R CA -1.823 53.765 56.100 -0.853 0.000 1.039 27 R CB 3.910 33.687 30.300 -0.872 0.000 1.315 27 R HN -0.506 7.254 8.270 -0.628 0.133 0.492 28 F N -3.126 116.319 119.950 -0.843 0.000 2.623 28 F HA 0.568 5.238 4.527 -0.215 -0.272 0.323 28 F C -1.166 174.214 175.800 -0.700 0.000 1.158 28 F CA -1.309 56.384 58.000 -0.512 0.000 1.030 28 F CB 3.687 42.506 39.000 -0.302 0.000 1.280 28 F HN -0.010 7.578 8.300 -1.187 0.000 0.474 29 W N 0.105 121.411 121.300 0.011 0.000 2.785 29 W HA 0.481 5.141 4.660 -0.000 0.000 0.333 29 W C -0.160 176.361 176.519 0.005 0.000 1.062 29 W CA -1.191 56.166 57.345 0.020 0.000 1.233 29 W CB 4.323 33.883 29.460 0.166 0.000 1.413 29 W HN 0.329 8.669 8.180 0.266 0.000 0.489 30 H N 2.136 121.379 119.070 0.288 0.000 2.771 30 H HA -0.177 4.464 4.556 0.143 0.000 0.364 30 H C 1.316 176.765 175.328 0.201 0.000 1.133 30 H CA 1.969 58.128 56.048 0.185 0.000 1.423 30 H CB 1.223 31.062 29.762 0.129 0.000 1.425 30 H HN 0.180 8.600 8.280 0.234 0.000 0.606 31 D N 2.311 122.884 120.400 0.289 0.000 2.315 31 D HA -0.297 4.471 4.640 0.213 0.000 0.211 31 D C 0.277 176.682 176.300 0.176 0.000 0.977 31 D CA 2.916 57.038 54.000 0.203 0.000 0.894 31 D CB -0.546 40.337 40.800 0.138 0.000 0.910 31 D HN 0.301 8.849 8.370 0.296 0.000 0.490 32 T N -3.425 111.239 114.554 0.183 0.000 2.990 32 T HA 0.007 4.403 4.350 0.076 0.000 0.250 32 T C -0.207 174.577 174.700 0.141 0.000 1.041 32 T CA 0.411 62.580 62.100 0.116 0.000 1.010 32 T CB 0.289 69.195 68.868 0.064 0.000 1.003 32 T HN -0.362 7.950 8.240 0.239 0.071 0.499 33 C N 0.635 120.083 119.300 0.247 0.000 2.538 33 C HA -0.079 4.493 4.460 0.187 0.000 0.281 33 C C -0.328 174.798 174.990 0.227 0.000 1.320 33 C CA 1.514 60.693 59.018 0.269 0.000 1.714 33 C CB 0.168 28.152 27.740 0.407 0.000 2.095 33 C HN -0.063 8.201 8.230 0.321 0.159 0.497 34 F N 4.616 124.630 119.950 0.108 0.000 2.495 34 F HA -0.223 4.112 4.527 -0.321 0.000 0.370 34 F C -1.672 174.049 175.800 -0.131 0.000 1.117 34 F CA 1.293 59.234 58.000 -0.099 0.000 1.060 34 F CB -0.580 38.395 39.000 -0.043 0.000 1.065 34 F HN 0.085 8.668 8.300 0.472 0.000 0.571 35 R N 2.657 122.811 120.500 -0.576 0.000 2.728 35 R HA 0.316 4.479 4.340 -0.516 -0.134 0.274 35 R C -2.446 173.596 176.300 -0.431 0.000 1.030 35 R CA -1.875 53.953 56.100 -0.454 0.000 0.876 35 R CB 2.141 32.320 30.300 -0.202 0.000 1.259 35 R HN -0.640 7.273 8.270 -0.595 0.000 0.468 36 C N -0.043 119.093 119.300 -0.273 0.000 2.758 36 C HA -0.075 4.228 4.460 -0.261 0.000 0.371 36 C C 1.045 175.942 174.990 -0.155 0.000 1.342 36 C CA 0.438 59.334 59.018 -0.204 0.000 2.257 36 C CB 2.343 30.018 27.740 -0.108 0.000 2.621 36 C HN 0.184 8.242 8.230 -0.189 0.059 0.730 37 A N 2.460 125.206 122.820 -0.123 0.000 2.343 37 A HA 0.178 4.446 4.320 -0.086 0.000 0.223 37 A C -0.065 177.481 177.584 -0.062 0.000 1.214 37 A CA 1.750 53.734 52.037 -0.088 0.000 0.900 37 A CB 0.256 19.207 19.000 -0.082 0.000 0.942 37 A HN 0.598 8.675 8.150 -0.122 0.000 0.507 38 K N -1.599 118.766 120.400 -0.058 0.000 2.240 38 K HA 0.047 4.343 4.320 -0.039 0.000 0.202 38 K C 0.589 177.169 176.600 -0.033 0.000 1.053 38 K CA 1.379 57.641 56.287 -0.043 0.000 0.973 38 K CB 1.518 33.994 32.500 -0.041 0.000 0.924 38 K HN -0.130 8.079 8.250 -0.069 0.000 0.477 39 C N -3.322 115.960 119.300 -0.030 0.000 2.926 39 C HA 0.212 4.667 4.460 -0.008 0.000 0.272 39 C C -0.642 174.350 174.990 0.003 0.000 1.249 39 C CA -1.806 57.207 59.018 -0.008 0.000 1.691 39 C CB 1.199 28.939 27.740 0.000 0.000 1.983 39 C HN -0.302 7.904 8.230 -0.040 0.000 0.615 40 L N -1.007 120.202 121.223 -0.023 0.000 3.597 40 L HA -0.384 4.169 4.340 -0.070 -0.255 0.440 40 L C -1.167 175.689 176.870 -0.024 0.000 1.277 40 L CA 0.794 55.610 54.840 -0.039 0.000 0.852 40 L CB -2.561 39.477 42.059 -0.035 0.000 1.708 40 L HN -0.266 7.893 8.230 -0.041 0.046 0.885 41 H N 1.239 120.242 119.070 -0.113 0.000 2.459 41 H HA 0.271 4.783 4.556 -0.073 0.000 0.332 41 H C -2.100 173.138 175.328 -0.149 0.000 1.094 41 H CA -2.389 53.598 56.048 -0.101 0.000 1.224 41 H CB 2.888 32.600 29.762 -0.082 0.000 1.449 41 H HN -0.563 7.772 8.280 0.036 -0.034 0.484 42 P HA 0.115 4.671 4.420 -0.177 -0.242 0.270 42 P C -1.033 176.297 177.300 0.049 0.000 1.242 42 P CA -0.187 62.833 63.100 -0.133 0.000 0.768 42 P CB 0.867 32.487 31.700 -0.132 0.000 0.820 43 L N 2.570 123.752 121.223 -0.068 0.000 2.715 43 L HA 0.017 4.483 4.340 0.172 -0.023 0.238 43 L C 0.457 177.530 176.870 0.338 0.000 1.212 43 L CA -1.681 53.220 54.840 0.102 0.000 1.017 43 L CB -2.071 39.956 42.059 -0.053 0.000 1.269 43 L HN 0.359 8.344 8.230 -0.407 0.000 0.452 44 A N -1.341 121.659 122.820 0.298 0.000 1.930 44 A HA -0.199 4.308 4.320 0.311 0.000 0.217 44 A C 1.106 178.800 177.584 0.184 0.000 1.175 44 A CA 2.146 54.342 52.037 0.264 0.000 0.627 44 A CB -0.069 19.045 19.000 0.191 0.000 0.815 44 A HN 0.115 8.267 8.150 0.208 0.123 0.443 45 N N -5.699 113.098 118.700 0.161 0.000 2.181 45 N HA 0.130 4.936 4.740 0.111 0.000 0.207 45 N C -1.428 174.153 175.510 0.118 0.000 1.182 45 N CA -0.009 53.115 53.050 0.123 0.000 0.893 45 N CB 1.658 40.204 38.487 0.098 0.000 1.032 45 N HN 0.117 8.582 8.380 0.169 0.016 0.513 46 E N 0.075 120.362 120.200 0.146 0.000 2.256 46 E HA 0.209 4.596 4.350 0.062 0.000 0.267 46 E C -1.023 175.646 176.600 0.115 0.000 0.892 46 E CA -1.122 55.335 56.400 0.095 0.000 0.775 46 E CB 1.977 31.711 29.700 0.057 0.000 1.207 46 E HN -0.586 7.772 8.360 0.184 0.112 0.420 47 T N 0.508 115.084 114.554 0.035 0.000 2.716 47 T HA -0.234 4.098 4.350 -0.029 0.000 0.335 47 T C -0.980 173.742 174.700 0.037 0.000 1.081 47 T CA 0.913 62.997 62.100 -0.027 0.000 1.073 47 T CB 0.600 69.396 68.868 -0.119 0.000 0.993 47 T HN 0.040 8.281 8.240 0.003 0.000 0.547 48 F N -3.468 116.432 119.950 -0.083 0.000 2.662 48 F HA 0.342 4.780 4.527 -0.149 0.000 0.312 48 F C -2.037 173.687 175.800 -0.128 0.000 1.113 48 F CA -1.708 56.212 58.000 -0.133 0.000 0.951 48 F CB 3.065 41.977 39.000 -0.146 0.000 1.344 48 F HN -0.510 7.425 8.300 -0.609 0.000 0.462 49 V N -0.361 119.624 119.914 0.118 0.000 2.733 49 V HA 0.269 4.375 4.120 -0.024 0.000 0.306 49 V C -1.984 174.190 176.094 0.133 0.000 1.084 49 V CA -1.390 60.941 62.300 0.051 0.000 0.905 49 V CB 4.469 36.279 31.823 -0.023 0.000 1.010 49 V HN 0.930 9.213 8.190 0.154 0.000 0.424 50 A N 6.331 129.259 122.820 0.180 0.000 2.267 50 A HA 0.740 5.328 4.320 0.104 -0.206 0.315 50 A C -0.880 176.769 177.584 0.108 0.000 1.297 50 A CA -1.122 51.016 52.037 0.167 0.000 0.865 50 A CB 1.285 20.472 19.000 0.311 0.000 1.165 50 A HN 0.253 8.513 8.150 0.182 0.000 0.513 51 K N 4.365 124.802 120.400 0.061 0.000 2.468 51 K HA 0.179 4.529 4.320 0.050 0.000 0.252 51 K C -0.590 176.030 176.600 0.033 0.000 0.932 51 K CA -0.944 55.369 56.287 0.042 0.000 0.794 51 K CB 2.652 35.165 32.500 0.023 0.000 1.241 51 K HN 0.235 8.513 8.250 0.046 0.000 0.428 52 D N 3.922 124.341 120.400 0.033 0.000 2.723 52 D HA -0.300 4.358 4.640 0.029 0.000 0.236 52 D C -0.998 175.323 176.300 0.036 0.000 1.138 52 D CA 1.432 55.450 54.000 0.029 0.000 0.676 52 D CB -1.163 39.649 40.800 0.021 0.000 1.069 52 D HN 0.499 8.890 8.370 0.034 0.000 0.430 53 N N -5.581 113.148 118.700 0.048 0.000 2.735 53 N HA -0.443 4.343 4.740 0.077 0.000 0.248 53 N C -1.882 173.659 175.510 0.051 0.000 1.083 53 N CA 1.338 54.424 53.050 0.060 0.000 0.703 53 N CB 0.020 38.541 38.487 0.056 0.000 1.005 53 N HN 0.317 8.723 8.380 0.052 0.005 0.550 54 K N -2.295 118.127 120.400 0.036 0.000 2.513 54 K HA 0.198 4.519 4.320 0.002 0.000 0.251 54 K C -1.650 174.936 176.600 -0.022 0.000 0.939 54 K CA -1.434 54.855 56.287 0.003 0.000 0.793 54 K CB 3.336 35.834 32.500 -0.004 0.000 1.241 54 K HN -0.702 7.468 8.250 0.043 0.106 0.431 55 I N 3.475 123.991 120.570 -0.090 0.000 2.395 55 I HA 0.231 4.470 4.170 -0.091 -0.123 0.289 55 I C -0.776 175.254 176.117 -0.144 0.000 1.023 55 I CA -1.275 59.929 61.300 -0.159 0.000 1.350 55 I CB -0.752 37.027 38.000 -0.369 0.000 1.409 55 I HN 0.478 8.628 8.210 -0.100 0.000 0.507 56 L N 4.172 125.335 121.223 -0.101 0.000 2.469 56 L HA 0.552 4.823 4.340 -0.115 0.000 0.256 56 L C -1.441 175.386 176.870 -0.072 0.000 1.006 56 L CA -1.665 53.122 54.840 -0.089 0.000 0.832 56 L CB 5.065 47.090 42.059 -0.055 0.000 1.421 56 L HN 0.856 8.953 8.230 -0.055 0.100 0.410 57 C N -2.975 116.275 119.300 -0.083 0.000 2.335 57 C HA 0.505 4.930 4.460 -0.058 0.000 0.363 57 C C 1.131 176.075 174.990 -0.076 0.000 1.198 57 C CA -2.891 56.078 59.018 -0.081 0.000 2.279 57 C CB 2.901 30.571 27.740 -0.117 0.000 2.334 57 C HN 0.221 8.399 8.230 -0.087 0.000 0.559 58 N N 1.518 120.168 118.700 -0.083 0.000 2.223 58 N HA -0.338 4.361 4.740 -0.069 0.000 0.185 58 N C 2.281 177.746 175.510 -0.075 0.000 1.016 58 N CA 2.534 55.537 53.050 -0.077 0.000 0.863 58 N CB -0.491 37.947 38.487 -0.081 0.000 0.983 58 N HN 0.697 9.024 8.380 -0.087 0.000 0.429 59 K N -0.267 120.078 120.400 -0.092 0.000 2.147 59 K HA -0.176 4.099 4.320 -0.075 0.000 0.205 59 K C 0.566 177.126 176.600 -0.067 0.000 1.049 59 K CA 2.627 58.863 56.287 -0.086 0.000 0.936 59 K CB -0.166 32.266 32.500 -0.114 0.000 0.722 59 K HN 0.130 8.294 8.250 -0.113 0.018 0.446 60 C N -2.084 117.176 119.300 -0.066 0.000 2.541 60 C HA 0.130 4.750 4.460 -0.046 -0.188 0.284 60 C C 1.819 176.783 174.990 -0.044 0.000 1.341 60 C CA 1.664 60.651 59.018 -0.052 0.000 1.732 60 C CB 0.496 28.204 27.740 -0.053 0.000 2.126 60 C HN -0.478 7.571 8.230 -0.076 0.135 0.505 61 T N -0.135 114.391 114.554 -0.046 0.000 2.684 61 T HA -0.452 3.878 4.350 -0.033 0.000 0.267 61 T C 0.889 175.569 174.700 -0.034 0.000 1.032 61 T CA 3.051 65.128 62.100 -0.038 0.000 1.155 61 T CB -0.407 68.436 68.868 -0.042 0.000 0.857 61 T HN 0.216 8.317 8.240 -0.053 0.107 0.457 62 T N 1.546 116.078 114.554 -0.037 0.000 2.576 62 T HA -0.303 4.029 4.350 -0.030 0.000 0.351 62 T C 0.966 175.649 174.700 -0.027 0.000 1.066 62 T CA 1.012 63.093 62.100 -0.032 0.000 1.046 62 T CB 0.719 69.567 68.868 -0.034 0.000 0.999 62 T HN -0.712 7.495 8.240 -0.043 0.007 0.544 63 R N 2.627 123.113 120.500 -0.024 0.000 4.860 63 R HA -0.091 4.237 4.340 -0.021 0.000 0.191 63 R C -0.789 175.499 176.300 -0.020 0.000 1.936 63 R CA 0.089 56.176 56.100 -0.021 0.000 1.609 63 R CB -2.407 27.882 30.300 -0.019 0.000 1.392 63 R HN 0.371 8.627 8.270 -0.024 0.000 0.844 64 E N -0.131 120.056 120.200 -0.022 0.000 2.989 64 E HA 0.118 4.457 4.350 -0.018 0.000 0.207 64 E C -1.348 175.241 176.600 -0.019 0.000 0.989 64 E CA -0.742 55.645 56.400 -0.021 0.000 1.186 64 E CB 0.225 29.910 29.700 -0.024 0.000 1.141 64 E HN -0.258 8.000 8.360 -0.025 0.087 0.454 65 D N -0.070 120.319 120.400 -0.018 0.000 2.460 65 D HA 0.282 4.912 4.640 -0.016 0.000 0.268 65 D C -0.561 175.730 176.300 -0.015 0.000 1.153 65 D CA -0.646 53.344 54.000 -0.017 0.000 0.929 65 D CB -0.927 39.862 40.800 -0.018 0.000 1.015 65 D HN -0.166 8.125 8.370 -0.019 0.068 0.502 66 S N 3.557 119.250 115.700 -0.012 0.000 2.540 66 S HA -0.149 4.314 4.470 -0.011 0.000 0.272 66 S C -1.401 173.190 174.600 -0.015 0.000 1.357 66 S CA -0.002 58.192 58.200 -0.010 0.000 1.011 66 S CB 0.230 63.428 63.200 -0.003 0.000 0.852 66 S HN -0.008 8.296 8.310 -0.010 0.000 0.535 67 P HA 0.024 4.417 4.420 -0.045 0.000 0.271 67 P C -1.612 175.659 177.300 -0.048 0.000 1.218 67 P CA -0.217 62.859 63.100 -0.041 0.000 0.780 67 P CB 0.710 32.383 31.700 -0.045 0.000 0.901 68 K N -0.183 120.170 120.400 -0.079 0.000 2.371 68 K HA 0.339 4.747 4.320 -0.062 -0.125 0.251 68 K C -0.616 175.844 176.600 -0.233 0.000 0.934 68 K CA -1.751 54.483 56.287 -0.087 0.000 0.798 68 K CB 3.366 35.867 32.500 0.001 0.000 1.204 68 K HN -0.188 8.008 8.250 -0.090 0.000 0.427 69 C N 2.196 121.307 119.300 -0.315 0.000 2.563 69 C HA 0.206 4.483 4.460 -0.624 -0.191 0.358 69 C C 0.882 175.373 174.990 -0.832 0.000 1.336 69 C CA -0.575 58.100 59.018 -0.572 0.000 2.454 69 C CB 1.723 29.102 27.740 -0.601 0.000 2.448 69 C HN 0.137 8.246 8.230 -0.201 0.000 0.670 70 K N 2.512 122.175 120.400 -1.229 0.000 2.399 70 K HA 0.111 3.254 4.320 -1.961 0.000 0.196 70 K C 0.766 176.684 176.600 -1.136 0.000 1.103 70 K CA 1.077 56.376 56.287 -1.648 0.000 0.986 70 K CB 0.651 31.915 32.500 -2.060 0.000 0.952 70 K HN 0.576 8.082 8.250 -1.241 0.000 0.541 71 G N -0.701 107.802 108.800 -0.496 0.000 2.453 71 G HA2 -0.163 4.032 3.960 0.391 0.000 0.215 71 G HA3 -0.163 4.064 3.960 0.444 0.000 0.215 71 G C 0.206 175.132 174.900 0.043 0.000 1.147 71 G CA 1.371 46.578 45.100 0.177 0.000 0.802 71 G HN 0.114 8.062 8.290 -0.569 0.000 0.535 72 C N -4.794 114.484 119.300 -0.036 0.000 3.545 72 C HA 0.354 4.898 4.460 0.140 0.000 0.368 72 C C -0.954 174.134 174.990 0.164 0.000 1.400 72 C CA -2.180 56.898 59.018 0.099 0.000 1.848 72 C CB 1.087 28.929 27.740 0.169 0.000 2.576 72 C HN -0.662 7.471 8.230 -0.162 0.000 0.683 73 F N -0.883 119.048 119.950 -0.033 0.000 3.040 73 F HA -0.390 4.318 4.527 -0.114 -0.250 0.298 73 F C -1.329 174.462 175.800 -0.014 0.000 0.948 73 F CA 0.893 58.859 58.000 -0.056 0.000 1.022 73 F CB -2.188 36.790 39.000 -0.036 0.000 1.023 73 F HN -0.121 7.973 8.300 -0.342 0.000 0.742 74 K N -1.345 119.136 120.400 0.135 0.000 2.259 74 K HA 0.255 4.655 4.320 0.133 0.000 0.249 74 K C -0.970 175.697 176.600 0.111 0.000 0.942 74 K CA -2.006 54.369 56.287 0.148 0.000 0.816 74 K CB 2.613 35.235 32.500 0.203 0.000 1.155 74 K HN -0.653 7.625 8.250 0.046 0.000 0.428 75 A N 3.915 126.790 122.820 0.091 0.000 2.540 75 A HA -0.115 4.230 4.320 0.041 0.000 0.264 75 A C 0.061 177.703 177.584 0.097 0.000 1.080 75 A CA 0.627 52.703 52.037 0.065 0.000 0.776 75 A CB -0.320 18.709 19.000 0.048 0.000 1.011 75 A HN 0.399 8.601 8.150 0.086 0.000 0.514 76 I N 4.576 125.185 120.570 0.065 0.000 2.662 76 I HA -0.066 4.266 4.170 0.270 0.000 0.291 76 I C -0.218 175.942 176.117 0.072 0.000 1.046 76 I CA 0.134 61.498 61.300 0.106 0.000 1.361 76 I CB 1.039 39.034 38.000 -0.008 0.000 1.429 76 I HN -0.248 7.971 8.210 0.015 0.000 0.558 77 V N 3.822 123.788 119.914 0.086 0.000 2.769 77 V HA 0.172 4.311 4.120 0.033 0.000 0.312 77 V C -0.298 175.818 176.094 0.037 0.000 1.061 77 V CA -1.984 60.344 62.300 0.047 0.000 0.931 77 V CB 2.788 34.634 31.823 0.038 0.000 1.010 77 V HN 0.174 8.445 8.190 0.134 0.000 0.433 78 A N 5.710 128.543 122.820 0.020 0.000 1.859 78 A HA -0.195 4.132 4.320 0.011 0.000 0.217 78 A C 0.642 178.236 177.584 0.016 0.000 1.198 78 A CA 2.551 54.596 52.037 0.013 0.000 0.629 78 A CB -0.071 18.933 19.000 0.006 0.000 0.830 78 A HN 0.334 8.493 8.150 0.016 0.000 0.446 79 G N -2.632 106.176 108.800 0.014 0.000 2.440 79 G HA2 -0.180 3.785 3.960 0.009 0.000 0.218 79 G HA3 -0.180 3.785 3.960 0.009 0.000 0.218 79 G C -0.459 174.451 174.900 0.017 0.000 1.154 79 G CA 0.091 45.199 45.100 0.012 0.000 0.767 79 G HN -0.090 8.207 8.290 0.012 0.000 0.552 80 D N -0.424 119.991 120.400 0.025 0.000 2.419 80 D HA -0.049 4.600 4.640 0.014 0.000 0.236 80 D C -0.369 175.960 176.300 0.049 0.000 1.165 80 D CA 0.562 54.581 54.000 0.031 0.000 0.882 80 D CB 0.568 41.394 40.800 0.044 0.000 1.201 80 D HN -0.424 7.953 8.370 0.026 0.008 0.443 81 Q N -0.264 119.566 119.800 0.049 0.000 2.295 81 Q HA -0.055 4.311 4.340 0.042 0.000 0.259 81 Q C -0.582 175.491 176.000 0.121 0.000 0.976 81 Q CA 0.126 55.965 55.803 0.060 0.000 0.923 81 Q CB -0.088 28.675 28.738 0.042 0.000 1.185 81 Q HN 0.208 8.495 8.270 0.029 0.000 0.410 82 N N 1.972 120.724 118.700 0.085 0.000 2.357 82 N HA 0.211 5.048 4.740 0.162 0.000 0.284 82 N C -1.564 173.945 175.510 -0.001 0.000 1.236 82 N CA -0.507 52.595 53.050 0.086 0.000 0.774 82 N CB 4.058 42.577 38.487 0.054 0.000 1.534 82 N HN 0.244 8.651 8.380 0.045 0.000 0.478 83 V N 0.855 120.752 119.914 -0.028 0.000 2.349 83 V HA 0.090 4.067 4.120 -0.238 0.000 0.284 83 V C -1.854 174.155 176.094 -0.142 0.000 1.014 83 V CA -0.927 61.231 62.300 -0.237 0.000 0.826 83 V CB 1.998 33.426 31.823 -0.657 0.000 1.009 83 V HN 0.779 8.872 8.190 0.051 0.128 0.431 84 E N 8.253 128.393 120.200 -0.100 0.000 2.227 84 E HA 0.011 4.551 4.350 0.087 -0.138 0.282 84 E C -1.620 175.039 176.600 0.098 0.000 1.015 84 E CA -0.316 56.097 56.400 0.021 0.000 0.823 84 E CB 1.559 31.257 29.700 -0.002 0.000 1.081 84 E HN 0.336 8.622 8.360 -0.122 0.000 0.396 85 Y N 7.965 128.316 120.300 0.086 0.000 3.224 85 Y HA 0.229 4.814 4.550 0.058 0.000 0.184 85 Y C -0.952 175.016 175.900 0.113 0.000 0.891 85 Y CA 0.350 58.526 58.100 0.127 0.000 1.736 85 Y CB 2.383 41.024 38.460 0.300 0.000 1.411 85 Y HN 0.209 8.678 8.280 0.315 0.000 0.402 86 K N 1.658 121.963 120.400 -0.158 0.000 2.540 86 K HA 0.211 4.341 4.320 -0.316 0.000 0.218 86 K C 0.395 176.967 176.600 -0.047 0.000 1.017 86 K CA -0.893 55.231 56.287 -0.272 0.000 1.029 86 K CB -0.126 32.127 32.500 -0.412 0.000 1.348 86 K HN 0.209 8.616 8.250 0.261 0.000 0.508 87 G N 5.638 114.411 108.800 -0.044 0.000 2.855 87 G HA2 -0.441 3.499 3.960 -0.033 0.000 0.231 87 G HA3 -0.441 3.504 3.960 -0.025 0.000 0.231 87 G C -0.218 174.668 174.900 -0.024 0.000 1.242 87 G CA 1.191 46.275 45.100 -0.027 0.000 0.789 87 G HN 0.676 8.928 8.290 -0.064 0.000 0.517 88 T N 4.841 119.394 114.554 -0.002 0.000 2.902 88 T HA 0.223 4.492 4.350 -0.135 0.000 0.283 88 T C -1.481 173.194 174.700 -0.042 0.000 1.009 88 T CA -0.009 62.033 62.100 -0.096 0.000 1.051 88 T CB 1.760 70.495 68.868 -0.221 0.000 0.999 88 T HN -0.190 7.962 8.240 0.052 0.119 0.474 89 V N -1.008 118.799 119.914 -0.177 0.000 2.487 89 V HA 0.858 5.249 4.120 0.164 -0.173 0.298 89 V C -2.306 173.676 176.094 -0.187 0.000 1.028 89 V CA -2.425 59.842 62.300 -0.054 0.000 0.860 89 V CB 2.278 34.067 31.823 -0.057 0.000 0.991 89 V HN 0.354 8.385 8.190 -0.266 0.000 0.427 90 W N 5.837 127.137 121.300 0.001 0.000 2.469 90 W HA 0.464 5.039 4.660 -0.141 0.000 0.320 90 W C 0.565 177.098 176.519 0.023 0.000 1.086 90 W CA -2.772 54.579 57.345 0.010 0.000 1.211 90 W CB 0.970 30.561 29.460 0.218 0.000 1.298 90 W HN 0.989 9.495 8.180 0.666 0.073 0.525 91 H N 3.837 123.047 119.070 0.233 0.000 3.092 91 H HA -0.347 4.387 4.556 0.093 -0.122 0.332 91 H C 1.545 176.978 175.328 0.175 0.000 1.029 91 H CA 2.071 58.206 56.048 0.146 0.000 1.376 91 H CB 0.333 30.157 29.762 0.103 0.000 1.329 91 H HN 0.061 8.287 8.280 -0.090 0.000 0.598 92 K N 2.702 123.251 120.400 0.249 0.000 2.163 92 K HA -0.450 3.957 4.320 0.145 0.000 0.210 92 K C 0.285 176.997 176.600 0.187 0.000 1.048 92 K CA 3.073 59.461 56.287 0.168 0.000 0.928 92 K CB -0.186 32.373 32.500 0.099 0.000 0.716 92 K HN -0.260 8.133 8.250 0.238 0.000 0.459 93 D N -3.576 116.933 120.400 0.182 0.000 2.106 93 D HA -0.080 4.625 4.640 0.108 0.000 0.203 93 D C 0.879 177.280 176.300 0.167 0.000 0.977 93 D CA 2.381 56.466 54.000 0.141 0.000 0.844 93 D CB -0.051 40.809 40.800 0.100 0.000 1.002 93 D HN 0.092 8.557 8.370 0.196 0.023 0.461 94 C N -2.483 116.962 119.300 0.242 0.000 2.398 94 C HA -0.200 4.365 4.460 0.176 0.000 0.279 94 C C 0.799 175.895 174.990 0.177 0.000 1.250 94 C CA 1.782 60.951 59.018 0.251 0.000 1.786 94 C CB -0.606 27.366 27.740 0.387 0.000 2.018 94 C HN -0.027 8.378 8.230 0.291 0.000 0.494 95 F N 2.109 122.106 119.950 0.077 0.000 2.445 95 F HA -0.070 4.314 4.527 -0.237 0.000 0.359 95 F C -1.096 174.648 175.800 -0.092 0.000 1.101 95 F CA 0.736 58.696 58.000 -0.068 0.000 1.177 95 F CB 1.380 40.382 39.000 0.003 0.000 1.110 95 F HN 0.083 8.604 8.300 0.406 0.023 0.522 96 S N 8.419 123.844 115.700 -0.459 0.000 2.790 96 S HA 0.126 4.537 4.470 -0.098 0.000 0.202 96 S C -0.258 174.150 174.600 -0.320 0.000 1.383 96 S CA -1.858 56.177 58.200 -0.276 0.000 1.026 96 S CB -0.872 62.169 63.200 -0.264 0.000 1.253 96 S HN 0.178 7.979 8.310 -0.848 0.000 0.489 97 G N 2.541 111.302 108.800 -0.065 0.000 2.544 97 G HA2 0.087 4.000 3.960 -0.079 0.000 0.242 97 G HA3 0.087 4.161 3.960 0.190 0.000 0.242 97 G C -0.206 174.670 174.900 -0.040 0.000 1.247 97 G CA -1.784 43.325 45.100 0.016 0.000 0.840 97 G HN -0.465 7.900 8.290 0.125 0.000 0.578 98 P HA 0.011 4.392 4.420 -0.066 0.000 0.239 98 P C -0.354 176.934 177.300 -0.019 0.000 1.184 98 P CA -0.115 62.956 63.100 -0.049 0.000 0.760 98 P CB 0.567 32.236 31.700 -0.052 0.000 0.884 99 S N -1.179 114.523 115.700 0.002 0.000 2.441 99 S HA -0.219 4.256 4.470 0.008 0.000 0.242 99 S C 0.068 174.667 174.600 -0.001 0.000 1.018 99 S CA 1.765 59.970 58.200 0.008 0.000 0.988 99 S CB -0.159 63.055 63.200 0.023 0.000 0.778 99 S HN 0.051 8.258 8.310 0.016 0.112 0.498 100 S N -2.054 113.641 115.700 -0.009 0.000 2.595 100 S HA 0.078 4.541 4.470 -0.012 0.000 0.270 100 S C -1.592 172.995 174.600 -0.022 0.000 1.145 100 S CA -0.119 58.074 58.200 -0.012 0.000 0.825 100 S CB 2.392 65.589 63.200 -0.005 0.000 1.107 100 S HN -0.883 7.368 8.310 -0.013 0.052 0.461 101 G N 0.000 108.787 108.800 -0.021 0.000 5.446 101 G HA2 0.000 nan 3.960 nan 0.000 0.244 101 G HA3 0.000 3.944 3.960 -0.026 0.000 0.244 101 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 101 G HN 0.000 8.280 8.290 -0.017 0.000 0.925