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 2diu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGCHT LLYVYNLPAN KDGKSVSNRL RRLSDNCGGK VLSITGCSAI DATA SEQUENCE LRFINQDSAE RAQKRMENED VFGNRIIVSF TPKNRELCET SGPSSG 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 3.967 3.960 0.012 0.000 0.244 1 G C 0.000 174.907 174.900 0.012 0.000 0.946 1 G CA 0.000 45.107 45.100 0.011 0.000 0.502 2 S N -0.364 115.343 115.700 0.012 0.000 3.148 2 S HA 0.060 4.538 4.470 0.013 0.000 0.246 2 S C -0.226 174.383 174.600 0.015 0.000 1.041 2 S CA -0.036 58.171 58.200 0.013 0.000 0.813 2 S CB 1.077 64.284 63.200 0.010 0.000 0.813 2 S HN 0.001 8.318 8.310 0.012 0.000 0.546 3 S N 3.946 119.655 115.700 0.015 0.000 2.752 3 S HA -0.136 4.345 4.470 0.017 0.000 0.329 3 S C 0.294 174.908 174.600 0.022 0.000 1.204 3 S CA 0.933 59.143 58.200 0.017 0.000 1.252 3 S CB -0.356 62.853 63.200 0.016 0.000 1.053 3 S HN -0.298 8.020 8.310 0.013 0.000 0.533 4 G N 2.974 111.790 108.800 0.026 0.000 2.841 4 G HA2 -0.156 3.827 3.960 0.039 0.000 0.684 4 G HA3 -0.156 3.823 3.960 0.032 0.000 0.684 4 G C -2.347 172.573 174.900 0.033 0.000 1.273 4 G CA -0.549 44.570 45.100 0.033 0.000 0.811 4 G HN -0.268 8.037 8.290 0.025 0.000 0.631 5 S N 1.282 117.006 115.700 0.040 0.000 2.689 5 S HA 0.213 4.703 4.470 0.033 0.000 0.306 5 S C -0.726 173.900 174.600 0.044 0.000 1.104 5 S CA -1.076 57.147 58.200 0.039 0.000 0.973 5 S CB 1.113 64.338 63.200 0.041 0.000 1.121 5 S HN 0.003 8.341 8.310 0.047 0.000 0.523 6 S N 2.387 118.113 115.700 0.042 0.000 2.750 6 S HA 0.309 4.809 4.470 0.051 0.000 0.276 6 S C -1.240 173.391 174.600 0.052 0.000 1.165 6 S CA 0.292 58.520 58.200 0.046 0.000 1.047 6 S CB 0.982 64.205 63.200 0.038 0.000 1.056 6 S HN 0.163 8.496 8.310 0.038 0.000 0.481 7 G N 2.321 111.160 108.800 0.066 0.000 2.719 7 G HA2 0.434 4.442 3.960 0.080 0.000 0.298 7 G HA3 0.434 4.453 3.960 0.099 0.000 0.298 7 G C -0.572 174.387 174.900 0.100 0.000 1.433 7 G CA -0.050 45.102 45.100 0.088 0.000 1.034 7 G HN -0.062 8.268 8.290 0.067 0.000 0.517 8 C N 1.108 120.462 119.300 0.089 0.000 2.401 8 C HA -0.417 4.065 4.460 0.037 0.000 0.276 8 C C 0.735 175.753 174.990 0.048 0.000 1.233 8 C CA 0.718 59.763 59.018 0.045 0.000 1.753 8 C CB 0.215 27.956 27.740 0.001 0.000 2.029 8 C HN 0.348 8.631 8.230 0.089 0.000 0.478 9 H N -1.983 117.106 119.070 0.032 0.000 2.994 9 H HA -0.188 4.678 4.556 0.047 -0.282 0.374 9 H C 0.416 175.769 175.328 0.041 0.000 1.305 9 H CA 2.004 58.075 56.048 0.038 0.000 1.431 9 H CB 0.533 30.311 29.762 0.026 0.000 1.399 9 H HN -0.411 8.014 8.280 0.253 0.007 0.609 10 T N 2.861 117.530 114.554 0.193 0.000 2.985 10 T HA 0.233 4.612 4.350 0.048 0.000 0.315 10 T C -1.507 173.227 174.700 0.057 0.000 1.001 10 T CA 0.081 62.229 62.100 0.079 0.000 1.016 10 T CB 0.891 69.785 68.868 0.045 0.000 0.993 10 T HN 0.678 8.972 8.240 0.266 0.106 0.454 11 L N 6.898 128.085 121.223 -0.061 0.000 2.357 11 L HA 0.428 4.965 4.340 0.058 -0.161 0.273 11 L C -1.045 175.560 176.870 -0.441 0.000 1.080 11 L CA -0.614 54.162 54.840 -0.106 0.000 0.803 11 L CB 1.196 43.223 42.059 -0.053 0.000 1.174 11 L HN 0.462 8.652 8.230 -0.067 0.000 0.443 12 L N -0.966 120.079 121.223 -0.297 0.000 2.322 12 L HA 0.284 4.117 4.340 -0.845 0.000 0.269 12 L C -1.051 175.677 176.870 -0.235 0.000 1.012 12 L CA -1.086 53.472 54.840 -0.469 0.000 0.815 12 L CB 3.491 45.410 42.059 -0.233 0.000 1.295 12 L HN -0.252 7.855 8.230 -0.021 0.110 0.438 13 Y N -0.170 120.082 120.300 -0.080 0.000 2.338 13 Y HA 0.557 5.162 4.550 -0.209 -0.180 0.328 13 Y C -0.433 175.320 175.900 -0.244 0.000 0.965 13 Y CA -2.973 55.040 58.100 -0.145 0.000 1.208 13 Y CB 0.595 39.070 38.460 0.025 0.000 1.132 13 Y HN 0.641 8.803 8.280 -0.197 0.000 0.469 14 V N 2.836 122.602 119.914 -0.246 0.000 2.617 14 V HA 0.720 5.046 4.120 0.011 -0.199 0.298 14 V C -0.360 175.410 176.094 -0.540 0.000 1.048 14 V CA -0.786 61.390 62.300 -0.207 0.000 0.964 14 V CB 1.607 33.388 31.823 -0.071 0.000 1.004 14 V HN 0.850 8.807 8.190 -0.199 0.114 0.466 15 Y N 1.867 122.207 120.300 0.067 0.000 2.715 15 Y HA 0.270 4.973 4.550 0.043 -0.127 0.331 15 Y C -0.176 175.749 175.900 0.042 0.000 1.197 15 Y CA -1.691 56.439 58.100 0.050 0.000 1.079 15 Y CB 3.586 42.076 38.460 0.049 0.000 1.298 15 Y HN 0.877 9.178 8.280 0.208 0.104 0.477 16 N N -1.574 117.254 118.700 0.214 0.000 2.727 16 N HA -0.294 4.511 4.740 0.109 0.000 0.251 16 N C -1.820 173.746 175.510 0.092 0.000 1.040 16 N CA 1.024 54.150 53.050 0.126 0.000 0.712 16 N CB -1.221 37.334 38.487 0.112 0.000 0.912 16 N HN 0.446 8.980 8.380 0.255 0.000 0.545 17 L N -1.509 119.761 121.223 0.078 0.000 2.360 17 L HA 0.360 4.740 4.340 0.065 0.000 0.271 17 L C -1.805 175.106 176.870 0.068 0.000 1.057 17 L CA -2.627 52.251 54.840 0.064 0.000 0.803 17 L CB 0.921 43.005 42.059 0.043 0.000 1.207 17 L HN -0.360 7.834 8.230 0.082 0.085 0.445 18 P HA 0.029 4.494 4.420 0.075 0.000 0.259 18 P C -0.688 176.651 177.300 0.065 0.000 1.635 18 P CA -0.296 62.857 63.100 0.089 0.000 1.199 18 P CB -1.236 30.551 31.700 0.146 0.000 1.850 19 A N 5.824 128.672 122.820 0.047 0.000 1.892 19 A HA -0.444 3.895 4.320 0.031 0.000 0.218 19 A C 0.523 178.120 177.584 0.021 0.000 1.188 19 A CA 2.999 55.055 52.037 0.032 0.000 0.631 19 A CB -0.138 18.878 19.000 0.026 0.000 0.822 19 A HN -0.261 7.898 8.150 0.048 0.020 0.447 20 N N -3.206 115.505 118.700 0.018 0.000 2.061 20 N HA -0.296 4.444 4.740 -0.001 0.000 0.193 20 N C 0.246 175.749 175.510 -0.012 0.000 1.030 20 N CA 2.228 55.279 53.050 0.002 0.000 0.856 20 N CB -0.247 38.240 38.487 -0.001 0.000 1.023 20 N HN 0.081 8.472 8.380 0.025 0.004 0.424 21 K N 1.123 121.518 120.400 -0.007 0.000 2.351 21 K HA -0.128 4.139 4.320 -0.089 0.000 0.287 21 K C -0.746 175.848 176.600 -0.010 0.000 1.068 21 K CA -0.569 55.695 56.287 -0.038 0.000 0.998 21 K CB -0.793 31.695 32.500 -0.018 0.000 0.968 21 K HN -0.676 7.497 8.250 0.017 0.087 0.464 22 D N 4.170 124.553 120.400 -0.029 0.000 2.752 22 D HA -0.250 4.385 4.640 -0.007 0.000 0.225 22 D C 1.614 177.921 176.300 0.011 0.000 1.104 22 D CA 1.720 55.713 54.000 -0.012 0.000 0.832 22 D CB 0.638 41.425 40.800 -0.022 0.000 1.161 22 D HN -0.235 8.104 8.370 -0.052 0.000 0.505 23 G N 3.762 112.571 108.800 0.016 0.000 2.513 23 G HA2 -0.472 3.511 3.960 0.038 0.000 0.219 23 G HA3 -0.472 3.498 3.960 0.016 0.000 0.219 23 G C 0.683 175.601 174.900 0.029 0.000 1.160 23 G CA 2.338 47.453 45.100 0.025 0.000 0.767 23 G HN 0.748 9.043 8.290 0.009 0.000 0.571 24 K N -0.251 120.159 120.400 0.017 0.000 2.242 24 K HA -0.326 4.003 4.320 0.015 0.000 0.206 24 K C 2.308 178.928 176.600 0.034 0.000 1.045 24 K CA 2.537 58.835 56.287 0.018 0.000 0.930 24 K CB -0.576 31.929 32.500 0.007 0.000 0.726 24 K HN 0.241 8.497 8.250 0.010 0.000 0.462 25 S N -0.250 115.478 115.700 0.047 0.000 2.427 25 S HA -0.042 4.478 4.470 0.084 0.000 0.224 25 S C 1.603 176.311 174.600 0.180 0.000 1.047 25 S CA 2.854 61.108 58.200 0.091 0.000 0.953 25 S CB 0.859 64.078 63.200 0.031 0.000 0.824 25 S HN -0.086 8.066 8.310 0.033 0.178 0.502 26 V N 2.525 122.536 119.914 0.162 0.000 2.220 26 V HA -0.500 3.788 4.120 0.280 0.000 0.246 26 V C 1.690 177.839 176.094 0.091 0.000 1.049 26 V CA 4.071 66.474 62.300 0.171 0.000 1.003 26 V CB -0.645 31.249 31.823 0.118 0.000 0.634 26 V HN -0.397 7.779 8.190 0.110 0.079 0.444 27 S N -0.457 115.275 115.700 0.054 0.000 2.434 27 S HA -0.559 3.918 4.470 0.012 0.000 0.240 27 S C 2.083 176.696 174.600 0.021 0.000 1.052 27 S CA 3.575 61.789 58.200 0.024 0.000 1.198 27 S CB -0.848 62.360 63.200 0.013 0.000 1.124 27 S HN 0.073 8.415 8.310 0.053 0.000 0.426 28 N N 2.934 121.653 118.700 0.032 0.000 2.103 28 N HA -0.419 4.328 4.740 0.012 0.000 0.200 28 N C 1.731 177.250 175.510 0.015 0.000 1.016 28 N CA 2.834 55.901 53.050 0.027 0.000 0.890 28 N CB -0.376 38.139 38.487 0.047 0.000 1.075 28 N HN -0.231 8.172 8.380 0.038 0.000 0.506 29 R N -1.046 119.469 120.500 0.025 0.000 2.140 29 R HA -0.344 3.965 4.340 -0.052 0.000 0.250 29 R C 2.692 178.959 176.300 -0.055 0.000 1.150 29 R CA 2.558 58.629 56.100 -0.048 0.000 0.966 29 R CB -0.507 29.705 30.300 -0.146 0.000 0.869 29 R HN -0.642 7.673 8.270 0.075 0.000 0.445 30 L N -1.751 119.453 121.223 -0.031 0.000 2.023 30 L HA -0.305 4.018 4.340 -0.029 0.000 0.205 30 L C 1.984 178.842 176.870 -0.020 0.000 1.073 30 L CA 3.261 58.087 54.840 -0.024 0.000 0.745 30 L CB -0.370 41.682 42.059 -0.012 0.000 0.900 30 L HN 0.035 8.150 8.230 -0.012 0.108 0.435 31 R N -1.025 119.461 120.500 -0.022 0.000 2.159 31 R HA -0.513 3.799 4.340 -0.047 0.000 0.252 31 R C 2.629 178.912 176.300 -0.028 0.000 1.144 31 R CA 3.682 59.764 56.100 -0.031 0.000 0.961 31 R CB -0.523 29.762 30.300 -0.024 0.000 0.877 31 R HN 0.253 8.399 8.270 -0.016 0.115 0.444 32 R N -2.163 118.325 120.500 -0.019 0.000 2.073 32 R HA -0.251 4.081 4.340 -0.014 0.000 0.234 32 R C 2.441 178.736 176.300 -0.009 0.000 1.134 32 R CA 3.017 59.108 56.100 -0.015 0.000 0.952 32 R CB -0.491 29.800 30.300 -0.016 0.000 0.850 32 R HN -0.353 7.904 8.270 -0.018 0.002 0.433 33 L N -3.210 118.008 121.223 -0.008 0.000 2.275 33 L HA -0.234 4.112 4.340 0.010 0.000 0.215 33 L C 1.938 178.833 176.870 0.042 0.000 1.119 33 L CA 2.408 57.254 54.840 0.011 0.000 0.790 33 L CB -0.524 41.538 42.059 0.004 0.000 0.919 33 L HN -0.494 7.644 8.230 -0.018 0.081 0.443 34 S N -1.294 114.417 115.700 0.019 0.000 2.456 34 S HA -0.170 4.366 4.470 0.109 0.000 0.224 34 S C 0.703 175.284 174.600 -0.031 0.000 1.035 34 S CA 3.115 61.319 58.200 0.006 0.000 0.940 34 S CB 0.283 63.429 63.200 -0.090 0.000 0.799 34 S HN 0.137 8.285 8.310 -0.005 0.160 0.508 35 D N 3.182 123.564 120.400 -0.029 0.000 2.144 35 D HA -0.260 4.349 4.640 -0.051 0.000 0.199 35 D C 2.054 178.354 176.300 0.000 0.000 0.984 35 D CA 3.018 57.001 54.000 -0.028 0.000 0.834 35 D CB 0.021 40.807 40.800 -0.022 0.000 0.955 35 D HN 0.376 8.533 8.370 -0.024 0.199 0.465 36 N N -0.025 118.686 118.700 0.019 0.000 2.354 36 N HA -0.101 4.652 4.740 0.023 0.000 0.179 36 N C 0.639 176.186 175.510 0.062 0.000 1.021 36 N CA 1.752 54.821 53.050 0.032 0.000 0.887 36 N CB 0.515 39.018 38.487 0.027 0.000 0.974 36 N HN -0.541 7.835 8.380 0.018 0.015 0.437 37 C N -1.069 118.294 119.300 0.105 0.000 2.396 37 C HA 0.060 4.603 4.460 0.139 0.000 0.334 37 C C -0.268 174.881 174.990 0.265 0.000 1.313 37 C CA -0.456 58.679 59.018 0.195 0.000 1.719 37 C CB -0.902 27.012 27.740 0.289 0.000 1.893 37 C HN -0.474 7.711 8.230 0.094 0.102 0.589 38 G N 0.895 109.766 108.800 0.119 0.000 2.412 38 G HA2 -0.432 3.538 3.960 0.016 0.000 0.297 38 G HA3 -0.432 3.592 3.960 0.107 0.000 0.297 38 G C -1.021 173.868 174.900 -0.018 0.000 0.965 38 G CA 1.002 46.145 45.100 0.072 0.000 1.134 38 G HN -0.476 7.749 8.290 0.075 0.111 0.511 39 G N -2.803 105.831 108.800 -0.276 0.000 3.015 39 G HA2 0.666 4.159 3.960 -0.988 0.000 0.281 39 G HA3 0.666 3.510 3.960 -1.860 0.000 0.281 39 G C -3.033 171.540 174.900 -0.546 0.000 1.386 39 G CA -0.943 43.589 45.100 -0.947 0.000 0.959 39 G HN 0.117 8.226 8.290 -0.151 0.091 0.522 40 K N -1.496 118.555 120.400 -0.582 0.000 2.565 40 K HA 0.399 4.581 4.320 -0.230 0.000 0.251 40 K C -1.754 174.701 176.600 -0.241 0.000 0.956 40 K CA -1.263 54.846 56.287 -0.297 0.000 0.809 40 K CB 4.254 36.633 32.500 -0.202 0.000 1.267 40 K HN -0.328 7.408 8.250 -0.857 0.000 0.438 41 V N 7.814 127.636 119.914 -0.152 0.000 2.341 41 V HA -0.067 3.996 4.120 -0.096 0.000 0.248 41 V C 0.172 176.221 176.094 -0.075 0.000 1.107 41 V CA -0.025 62.217 62.300 -0.097 0.000 1.069 41 V CB -0.137 31.648 31.823 -0.062 0.000 1.177 41 V HN 0.528 8.637 8.190 -0.134 0.000 0.492 42 L N 8.225 129.404 121.223 -0.073 0.000 1.990 42 L HA -0.218 4.083 4.340 -0.064 0.000 0.213 42 L C 0.657 177.502 176.870 -0.041 0.000 1.072 42 L CA 2.417 57.223 54.840 -0.057 0.000 0.755 42 L CB -0.098 41.933 42.059 -0.046 0.000 0.889 42 L HN -0.103 8.078 8.230 -0.082 0.000 0.432 43 S N -5.093 110.587 115.700 -0.033 0.000 2.615 43 S HA 0.194 4.647 4.470 -0.028 0.000 0.269 43 S C -1.859 172.724 174.600 -0.029 0.000 1.161 43 S CA -0.240 57.943 58.200 -0.028 0.000 0.817 43 S CB 2.774 65.958 63.200 -0.026 0.000 1.131 43 S HN -0.662 7.629 8.310 -0.030 0.000 0.467 44 I N 0.745 121.299 120.570 -0.027 0.000 2.517 44 I HA 0.252 4.398 4.170 -0.039 0.000 0.280 44 I C -0.991 175.109 176.117 -0.028 0.000 1.061 44 I CA -0.347 60.935 61.300 -0.029 0.000 1.091 44 I CB 2.079 40.069 38.000 -0.016 0.000 1.205 44 I HN 0.195 8.391 8.210 -0.023 0.000 0.459 45 T N 3.854 118.383 114.554 -0.040 0.000 2.867 45 T HA 0.275 4.612 4.350 -0.023 0.000 0.282 45 T C 1.058 175.742 174.700 -0.027 0.000 1.000 45 T CA -1.671 60.409 62.100 -0.033 0.000 1.042 45 T CB 2.303 71.146 68.868 -0.041 0.000 0.973 45 T HN -0.523 7.684 8.240 -0.056 0.000 0.465 46 G N 4.357 113.150 108.800 -0.012 0.000 2.629 46 G HA2 -0.405 3.557 3.960 0.005 0.000 0.335 46 G HA3 -0.405 3.557 3.960 0.005 0.000 0.335 46 G C 0.076 174.980 174.900 0.006 0.000 1.347 46 G CA 1.506 46.606 45.100 0.001 0.000 0.979 46 G HN 0.461 8.745 8.290 -0.010 0.000 0.534 47 C N 4.123 123.435 119.300 0.020 0.000 2.578 47 C HA 0.182 4.660 4.460 0.030 0.000 0.285 47 C C -1.036 173.963 174.990 0.014 0.000 1.297 47 C CA -1.162 57.875 59.018 0.033 0.000 1.690 47 C CB -1.165 26.610 27.740 0.059 0.000 1.773 47 C HN 0.005 8.252 8.230 0.028 0.000 0.594 48 S N -0.528 115.147 115.700 -0.041 0.000 2.726 48 S HA 0.636 5.128 4.470 -0.201 -0.143 0.308 48 S C -1.507 173.004 174.600 -0.148 0.000 1.115 48 S CA -2.204 55.894 58.200 -0.170 0.000 0.965 48 S CB 2.676 65.715 63.200 -0.268 0.000 1.145 48 S HN -0.134 7.952 8.310 -0.030 0.206 0.532 49 A N -2.613 120.086 122.820 -0.201 0.000 2.606 49 A HA 0.333 4.605 4.320 -0.080 0.000 0.293 49 A C -2.560 174.985 177.584 -0.064 0.000 1.082 49 A CA -0.497 51.479 52.037 -0.102 0.000 0.685 49 A CB 3.165 22.130 19.000 -0.058 0.000 1.284 49 A HN 0.320 8.177 8.150 -0.340 0.088 0.408 50 I N 0.054 120.620 120.570 -0.007 0.000 2.447 50 I HA 0.850 5.360 4.170 0.160 -0.243 0.287 50 I C -1.425 174.711 176.117 0.031 0.000 1.023 50 I CA -1.289 60.056 61.300 0.075 0.000 1.083 50 I CB 2.954 41.012 38.000 0.095 0.000 1.245 50 I HN 0.294 8.490 8.210 -0.023 0.000 0.434 51 L N 5.448 126.697 121.223 0.044 0.000 2.304 51 L HA 0.758 5.190 4.340 -0.088 -0.145 0.268 51 L C -1.008 175.836 176.870 -0.043 0.000 1.010 51 L CA -1.348 53.472 54.840 -0.033 0.000 0.813 51 L CB 3.468 45.534 42.059 0.011 0.000 1.315 51 L HN 0.179 8.457 8.230 0.080 0.000 0.445 52 R N -0.776 119.594 120.500 -0.216 0.000 2.483 52 R HA 0.283 4.642 4.340 0.030 0.000 0.303 52 R C -1.622 174.535 176.300 -0.238 0.000 0.987 52 R CA -0.776 55.255 56.100 -0.115 0.000 0.881 52 R CB 1.676 31.907 30.300 -0.115 0.000 1.177 52 R HN 0.671 8.607 8.270 -0.371 0.111 0.451 53 F N 4.296 124.265 119.950 0.031 0.000 2.523 53 F HA 0.398 4.946 4.527 0.034 0.000 0.329 53 F C 0.667 176.512 175.800 0.074 0.000 1.061 53 F CA -1.525 56.495 58.000 0.033 0.000 0.967 53 F CB 3.067 42.045 39.000 -0.037 0.000 1.218 53 F HN 0.776 9.178 8.300 0.368 0.119 0.480 54 I N 1.140 121.804 120.570 0.158 0.000 2.202 54 I HA -0.298 3.631 4.170 -0.402 0.000 0.242 54 I C -1.545 174.511 176.117 -0.101 0.000 1.091 54 I CA 3.304 64.541 61.300 -0.104 0.000 1.368 54 I CB 0.775 38.734 38.000 -0.068 0.000 1.058 54 I HN 0.268 8.592 8.210 0.189 0.000 0.410 55 N N -6.579 112.137 118.700 0.027 0.000 2.571 55 N HA 0.203 4.945 4.740 0.002 0.000 0.273 55 N C -0.053 175.490 175.510 0.055 0.000 1.340 55 N CA -1.560 51.502 53.050 0.021 0.000 0.789 55 N CB 1.491 39.979 38.487 0.001 0.000 1.514 55 N HN -0.795 7.640 8.380 0.092 0.000 0.499 56 Q N 0.183 120.021 119.800 0.063 0.000 2.014 56 Q HA -0.488 3.973 4.340 0.200 0.000 0.207 56 Q C 0.981 177.017 176.000 0.061 0.000 0.993 56 Q CA 4.694 60.566 55.803 0.116 0.000 0.850 56 Q CB -0.331 28.464 28.738 0.094 0.000 0.916 56 Q HN 0.517 8.817 8.270 0.050 0.000 0.417 57 D N -0.699 119.716 120.400 0.025 0.000 2.230 57 D HA -0.346 4.291 4.640 -0.004 0.000 0.189 57 D C 2.465 178.760 176.300 -0.008 0.000 1.006 57 D CA 3.125 57.129 54.000 0.005 0.000 0.853 57 D CB -0.586 40.218 40.800 0.007 0.000 0.959 57 D HN 0.010 8.393 8.370 0.022 0.000 0.449 58 S N -0.834 114.877 115.700 0.019 0.000 2.374 58 S HA -0.463 4.052 4.470 0.075 0.000 0.227 58 S C 1.968 176.450 174.600 -0.196 0.000 1.037 58 S CA 4.018 62.258 58.200 0.065 0.000 1.024 58 S CB -0.166 63.171 63.200 0.228 0.000 0.861 58 S HN -0.003 8.704 8.310 0.039 -0.373 0.456 59 A N 0.623 123.154 122.820 -0.481 0.000 2.015 59 A HA -0.261 2.122 4.320 -3.229 0.000 0.219 59 A C 2.007 179.267 177.584 -0.540 0.000 1.163 59 A CA 2.529 53.809 52.037 -1.262 0.000 0.646 59 A CB -0.695 17.799 19.000 -0.842 0.000 0.806 59 A HN -0.647 7.298 8.150 -0.186 0.093 0.448 60 E N -0.460 119.684 120.200 -0.094 0.000 2.006 60 E HA -0.424 4.027 4.350 0.167 0.000 0.192 60 E C 2.525 179.099 176.600 -0.043 0.000 0.993 60 E CA 3.162 59.577 56.400 0.025 0.000 0.808 60 E CB -0.163 29.537 29.700 -0.001 0.000 0.764 60 E HN 0.169 8.337 8.360 -0.070 0.150 0.449 61 R N -1.608 118.865 120.500 -0.045 0.000 2.198 61 R HA -0.382 3.954 4.340 -0.006 0.000 0.258 61 R C 2.527 178.822 176.300 -0.008 0.000 1.173 61 R CA 3.021 59.113 56.100 -0.013 0.000 0.991 61 R CB -0.381 29.927 30.300 0.012 0.000 0.879 61 R HN -0.270 7.974 8.270 -0.043 0.000 0.460 62 A N -3.192 119.595 122.820 -0.056 0.000 1.935 62 A HA -0.076 4.277 4.320 0.054 0.000 0.214 62 A C 1.708 179.283 177.584 -0.015 0.000 1.178 62 A CA 2.308 54.343 52.037 -0.004 0.000 0.640 62 A CB -0.326 18.716 19.000 0.070 0.000 0.825 62 A HN -0.471 7.549 8.150 -0.159 0.035 0.447 63 Q N -0.751 119.020 119.800 -0.048 0.000 2.224 63 Q HA -0.191 4.173 4.340 0.039 0.000 0.203 63 Q C 2.364 178.397 176.000 0.055 0.000 0.970 63 Q CA 2.947 58.778 55.803 0.047 0.000 0.865 63 Q CB 0.115 28.992 28.738 0.231 0.000 0.922 63 Q HN 0.046 8.145 8.270 -0.117 0.100 0.445 64 K N -4.283 116.135 120.400 0.029 0.000 2.314 64 K HA 0.074 4.623 4.320 0.023 -0.216 0.198 64 K C 1.262 177.873 176.600 0.017 0.000 1.045 64 K CA 1.176 57.474 56.287 0.019 0.000 0.988 64 K CB -0.141 32.361 32.500 0.004 0.000 0.783 64 K HN 0.235 8.469 8.250 0.015 0.025 0.484 65 R N -0.211 120.300 120.500 0.019 0.000 2.048 65 R HA -0.063 4.285 4.340 0.013 0.000 0.221 65 R C 1.657 177.969 176.300 0.020 0.000 1.174 65 R CA 1.807 57.918 56.100 0.018 0.000 0.971 65 R CB -0.058 30.255 30.300 0.021 0.000 0.863 65 R HN -0.774 7.397 8.270 0.018 0.109 0.439 66 M N -1.798 117.819 119.600 0.028 0.000 2.082 66 M HA -0.490 3.999 4.480 0.015 0.000 0.258 66 M C 1.437 177.756 176.300 0.032 0.000 1.069 66 M CA 4.256 59.573 55.300 0.028 0.000 1.102 66 M CB -0.059 32.566 32.600 0.043 0.000 1.336 66 M HN 0.052 8.266 8.290 0.034 0.097 0.404 67 E N -3.774 116.453 120.200 0.045 0.000 2.169 67 E HA -0.396 4.145 4.350 0.067 -0.151 0.202 67 E C 2.122 178.743 176.600 0.036 0.000 1.016 67 E CA 2.446 58.877 56.400 0.052 0.000 0.817 67 E CB -0.932 28.800 29.700 0.054 0.000 0.736 67 E HN -0.240 8.148 8.360 0.047 0.000 0.462 68 N N -2.640 116.075 118.700 0.024 0.000 2.409 68 N HA -0.031 4.720 4.740 0.018 0.000 0.174 68 N C 0.497 176.011 175.510 0.008 0.000 1.037 68 N CA 0.498 53.557 53.050 0.015 0.000 0.898 68 N CB 1.009 39.502 38.487 0.011 0.000 1.010 68 N HN -0.513 7.754 8.380 0.023 0.127 0.445 69 E N 0.785 120.987 120.200 0.003 0.000 2.425 69 E HA -0.143 4.196 4.350 -0.019 0.000 0.258 69 E C -1.821 174.767 176.600 -0.020 0.000 1.151 69 E CA 0.327 56.718 56.400 -0.015 0.000 0.958 69 E CB 1.148 30.834 29.700 -0.023 0.000 0.968 69 E HN -0.233 7.923 8.360 0.009 0.209 0.451 70 D N 2.178 122.549 120.400 -0.048 0.000 2.389 70 D HA 0.293 5.036 4.640 -0.023 -0.117 0.256 70 D C 0.364 176.583 176.300 -0.135 0.000 1.239 70 D CA -0.660 53.310 54.000 -0.049 0.000 0.925 70 D CB 1.173 41.961 40.800 -0.019 0.000 1.145 70 D HN 0.131 8.463 8.370 -0.064 0.000 0.542 71 V N 1.549 121.373 119.914 -0.149 0.000 2.250 71 V HA -0.421 3.448 4.120 -0.419 0.000 0.253 71 V C -0.928 174.764 176.094 -0.671 0.000 1.065 71 V CA 3.728 65.829 62.300 -0.332 0.000 1.039 71 V CB 0.507 32.260 31.823 -0.116 0.000 0.647 71 V HN 0.313 8.457 8.190 -0.076 0.000 0.446 72 F N -3.053 116.907 119.950 0.016 0.000 2.911 72 F HA 0.073 4.608 4.527 0.012 0.000 0.349 72 F C -0.221 175.587 175.800 0.014 0.000 1.222 72 F CA -0.670 57.338 58.000 0.013 0.000 1.164 72 F CB 2.045 41.052 39.000 0.011 0.000 1.454 72 F HN -0.868 7.458 8.300 0.040 -0.002 0.616 73 G N 3.427 112.344 108.800 0.195 0.000 2.473 73 G HA2 -0.376 3.637 3.960 0.088 0.000 0.307 73 G HA3 -0.376 3.652 3.960 0.114 0.000 0.307 73 G C -1.504 173.451 174.900 0.091 0.000 0.937 73 G CA 0.629 45.799 45.100 0.117 0.000 0.947 73 G HN 0.366 8.773 8.290 0.196 0.000 0.513 74 N N -2.622 116.126 118.700 0.079 0.000 2.635 74 N HA -0.031 4.742 4.740 0.054 0.000 0.260 74 N C -2.595 172.943 175.510 0.046 0.000 1.078 74 N CA -0.520 52.568 53.050 0.063 0.000 1.012 74 N CB 1.508 40.042 38.487 0.078 0.000 1.677 74 N HN -0.688 7.716 8.380 0.073 0.020 0.514 75 R N 3.889 124.413 120.500 0.041 0.000 2.340 75 R HA 0.192 4.873 4.340 0.025 -0.326 0.300 75 R C -0.051 176.278 176.300 0.048 0.000 1.069 75 R CA -0.269 55.852 56.100 0.035 0.000 0.984 75 R CB 0.963 31.282 30.300 0.032 0.000 1.003 75 R HN 0.212 8.507 8.270 0.042 0.000 0.459 76 I N 0.489 121.087 120.570 0.046 0.000 2.566 76 I HA 0.324 4.799 4.170 0.080 -0.256 0.303 76 I C -1.188 174.981 176.117 0.087 0.000 0.983 76 I CA -1.739 59.601 61.300 0.067 0.000 1.235 76 I CB 2.028 40.057 38.000 0.049 0.000 1.386 76 I HN -0.390 7.839 8.210 0.032 0.000 0.494 77 I N 2.491 123.144 120.570 0.138 0.000 2.406 77 I HA 0.270 4.513 4.170 0.121 0.000 0.290 77 I C -1.293 174.972 176.117 0.245 0.000 0.999 77 I CA -1.128 60.275 61.300 0.170 0.000 1.124 77 I CB 2.250 40.352 38.000 0.170 0.000 1.289 77 I HN 0.245 8.443 8.210 0.162 0.109 0.441 78 V N 7.192 127.221 119.914 0.191 0.000 2.417 78 V HA 0.488 4.919 4.120 0.220 -0.180 0.291 78 V C -0.964 175.276 176.094 0.243 0.000 1.024 78 V CA -1.078 61.340 62.300 0.196 0.000 0.861 78 V CB 1.662 33.550 31.823 0.109 0.000 0.985 78 V HN 0.331 8.607 8.190 0.144 0.000 0.436 79 S N 4.113 120.004 115.700 0.319 0.000 2.569 79 S HA 0.380 5.047 4.470 0.328 0.000 0.280 79 S C -0.490 174.278 174.600 0.281 0.000 1.111 79 S CA -2.345 56.061 58.200 0.343 0.000 0.887 79 S CB 2.612 66.013 63.200 0.335 0.000 1.095 79 S HN 0.662 9.066 8.310 0.346 0.114 0.476 80 F N 0.052 119.997 119.950 -0.009 0.000 2.512 80 F HA 0.120 4.472 4.527 -0.292 0.000 0.296 80 F C 0.478 176.222 175.800 -0.094 0.000 1.110 80 F CA 0.308 58.221 58.000 -0.145 0.000 1.446 80 F CB 1.034 39.971 39.000 -0.106 0.000 1.092 80 F HN 0.402 9.016 8.300 0.523 0.000 0.554 81 T N -2.397 112.344 114.554 0.313 0.000 2.945 81 T HA 0.424 5.012 4.350 0.396 0.000 0.286 81 T C -2.265 172.761 174.700 0.543 0.000 1.025 81 T CA -3.266 59.057 62.100 0.372 0.000 1.039 81 T CB 1.110 70.108 68.868 0.216 0.000 1.068 81 T HN -0.874 7.527 8.240 0.316 0.029 0.497 82 P HA 0.187 4.738 4.420 0.219 0.000 0.271 82 P C -0.250 177.116 177.300 0.110 0.000 1.216 82 P CA -0.588 62.637 63.100 0.208 0.000 0.776 82 P CB 0.444 32.168 31.700 0.040 0.000 0.881 83 K N 2.936 123.352 120.400 0.027 0.000 2.969 83 K HA 0.133 4.391 4.320 -0.103 0.000 0.222 83 K C -0.397 176.164 176.600 -0.066 0.000 1.172 83 K CA -0.394 55.804 56.287 -0.148 0.000 1.192 83 K CB -0.648 31.514 32.500 -0.564 0.000 1.111 83 K HN -0.091 8.258 8.250 0.166 0.000 0.457 84 N N -0.333 118.360 118.700 -0.011 0.000 2.173 84 N HA -0.147 4.594 4.740 0.002 0.000 0.184 84 N C -0.189 175.315 175.510 -0.011 0.000 1.025 84 N CA 1.662 54.709 53.050 -0.004 0.000 0.852 84 N CB 0.459 38.946 38.487 0.000 0.000 0.998 84 N HN 0.326 8.624 8.380 0.005 0.084 0.427 85 R N -1.715 118.779 120.500 -0.010 0.000 2.836 85 R HA 0.256 4.588 4.340 -0.013 0.000 0.269 85 R C -1.939 174.354 176.300 -0.012 0.000 1.010 85 R CA -0.536 55.558 56.100 -0.010 0.000 0.930 85 R CB 1.869 32.168 30.300 -0.002 0.000 1.218 85 R HN -0.177 8.090 8.270 -0.005 0.000 0.473 86 E N 1.171 121.363 120.200 -0.013 0.000 2.222 86 E HA 0.246 4.589 4.350 -0.012 0.000 0.267 86 E C -0.854 175.742 176.600 -0.006 0.000 0.884 86 E CA -0.379 56.014 56.400 -0.012 0.000 0.764 86 E CB 1.038 30.727 29.700 -0.019 0.000 1.169 86 E HN 0.197 8.550 8.360 -0.011 0.000 0.413 87 L N 1.865 123.086 121.223 -0.004 0.000 2.506 87 L HA 0.419 4.757 4.340 -0.003 0.000 0.257 87 L C 0.044 176.913 176.870 -0.002 0.000 0.964 87 L CA -0.565 54.275 54.840 -0.002 0.000 0.836 87 L CB 1.026 43.086 42.059 0.002 0.000 1.384 87 L HN 0.103 8.331 8.230 -0.004 0.000 0.410 88 C N 0.200 119.499 119.300 -0.002 0.000 2.447 88 C HA 0.186 4.644 4.460 -0.003 0.000 0.402 88 C C -0.504 174.486 174.990 -0.001 0.000 1.356 88 C CA -1.222 57.795 59.018 -0.002 0.000 1.712 88 C CB -0.728 27.010 27.740 -0.003 0.000 2.540 88 C HN 0.280 8.509 8.230 -0.002 0.000 0.593 89 E N 2.668 122.868 120.200 0.001 0.000 2.089 89 E HA 0.049 4.400 4.350 0.001 0.000 0.284 89 E C -0.724 175.876 176.600 0.001 0.000 1.023 89 E CA -0.579 55.822 56.400 0.001 0.000 0.819 89 E CB 0.795 30.497 29.700 0.004 0.000 1.076 89 E HN -0.366 7.915 8.360 0.001 0.079 0.396 90 T N 8.143 122.696 114.554 -0.000 0.000 2.987 90 T HA 0.041 4.390 4.350 -0.002 0.000 0.288 90 T C -0.401 174.299 174.700 -0.000 0.000 0.981 90 T CA 0.999 63.098 62.100 -0.001 0.000 1.031 90 T CB -0.218 68.649 68.868 -0.003 0.000 0.976 90 T HN 0.389 8.629 8.240 -0.000 0.000 0.612 91 S N 4.207 119.907 115.700 0.000 0.000 2.636 91 S HA 0.086 4.556 4.470 0.000 0.000 0.268 91 S C -1.440 173.162 174.600 0.002 0.000 1.159 91 S CA -0.339 57.862 58.200 0.002 0.000 0.815 91 S CB 1.532 64.734 63.200 0.004 0.000 1.130 91 S HN -0.121 8.190 8.310 0.000 0.000 0.471 92 G N 2.251 111.052 108.800 0.003 0.000 2.636 92 G HA2 -0.113 3.849 3.960 0.004 0.000 0.261 92 G HA3 -0.113 3.850 3.960 0.006 0.000 0.261 92 G C -2.065 172.834 174.900 -0.001 0.000 1.018 92 G CA -0.836 44.265 45.100 0.003 0.000 1.308 92 G HN 0.086 8.378 8.290 0.003 0.000 0.514 93 P HA 0.070 4.485 4.420 -0.009 0.000 0.272 93 P C -0.780 176.514 177.300 -0.010 0.000 1.230 93 P CA -0.926 62.169 63.100 -0.007 0.000 0.788 93 P CB 0.800 32.497 31.700 -0.006 0.000 0.949 94 S N 1.064 116.755 115.700 -0.016 0.000 2.410 94 S HA 0.225 4.683 4.470 -0.020 0.000 0.304 94 S C -0.489 174.099 174.600 -0.020 0.000 1.095 94 S CA -0.031 58.156 58.200 -0.022 0.000 1.089 94 S CB 0.270 63.450 63.200 -0.032 0.000 0.968 94 S HN -0.049 8.251 8.310 -0.017 0.000 0.480 95 S N 3.688 119.378 115.700 -0.016 0.000 2.542 95 S HA 0.213 4.674 4.470 -0.015 0.000 0.293 95 S C 0.351 174.943 174.600 -0.014 0.000 1.089 95 S CA 0.106 58.298 58.200 -0.013 0.000 0.961 95 S CB 1.171 64.366 63.200 -0.008 0.000 1.062 95 S HN 0.270 8.571 8.310 -0.014 0.000 0.483 96 G N 0.000 108.792 108.800 -0.014 0.000 5.446 96 G HA2 0.000 nan 3.960 nan 0.000 0.244 96 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 96 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 96 G HN 0.000 8.282 8.290 -0.013 0.000 0.925