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 1wii_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRKP PPKKKMTGTL ETQFTCPFCN HEKSCDVKMD RARNTGVISC DATA SEQUENCE TVCLEEFQTP ITYLSEPVDV YSDWIDACES GPSSG 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N -0.942 114.757 115.700 -0.001 0.000 2.661 2 S HA 0.800 5.269 4.470 -0.001 0.000 0.285 2 S C -1.642 172.958 174.600 -0.001 0.000 1.138 2 S CA -0.469 57.730 58.200 -0.001 0.000 0.855 2 S CB 1.681 64.881 63.200 -0.001 0.000 1.136 2 S HN 0.545 8.854 8.310 -0.001 0.000 0.484 3 S N -0.962 114.738 115.700 -0.001 0.000 2.712 3 S HA 0.410 4.879 4.470 -0.001 0.000 0.279 3 S C -1.331 173.268 174.600 -0.001 0.000 1.025 3 S CA -0.299 57.901 58.200 -0.001 0.000 0.861 3 S CB 1.141 64.341 63.200 -0.001 0.000 1.091 3 S HN 0.519 8.829 8.310 -0.001 0.000 0.457 4 G N 0.772 109.572 108.800 -0.001 0.000 2.641 4 G HA2 0.064 4.024 3.960 -0.000 0.000 0.211 4 G HA3 0.064 4.024 3.960 -0.001 0.000 0.211 4 G C -0.900 174.000 174.900 -0.000 0.000 1.338 4 G CA 0.622 45.722 45.100 -0.001 0.000 0.572 4 G HN 0.272 8.561 8.290 -0.001 0.000 1.023 5 S N -1.010 114.689 115.700 -0.000 0.000 3.465 5 S HA -0.077 4.393 4.470 -0.000 0.000 0.849 5 S C -0.930 173.669 174.600 -0.000 0.000 1.200 5 S CA 0.573 58.773 58.200 -0.000 0.000 0.947 5 S CB 0.726 63.926 63.200 -0.000 0.000 0.609 5 S HN -0.426 7.883 8.310 -0.001 0.000 0.300 6 S N 1.974 117.674 115.700 -0.000 0.000 3.352 6 S HA 0.109 4.578 4.470 -0.000 0.000 0.242 6 S C -0.195 174.405 174.600 0.000 0.000 1.075 6 S CA 0.228 58.428 58.200 -0.000 0.000 1.026 6 S CB 1.106 64.306 63.200 -0.000 0.000 1.009 6 S HN 0.366 8.676 8.310 -0.000 0.000 0.429 7 G N 0.854 109.654 108.800 0.000 0.000 2.508 7 G HA2 -0.194 3.766 3.960 0.000 0.000 0.220 7 G HA3 -0.194 3.766 3.960 0.000 0.000 0.220 7 G C -1.397 173.503 174.900 0.000 0.000 1.287 7 G CA -0.416 44.684 45.100 0.000 0.000 0.916 7 G HN -0.265 8.025 8.290 -0.000 0.000 0.574 8 R N -0.611 119.889 120.500 0.000 0.000 1.168 8 R HA -0.169 4.172 4.340 0.001 0.000 0.418 8 R C -1.417 174.884 176.300 0.001 0.000 1.353 8 R CA 0.365 56.466 56.100 0.001 0.000 1.272 8 R CB 0.326 30.626 30.300 0.000 0.000 3.598 8 R HN 0.194 8.464 8.270 0.000 0.000 0.493 9 K N 3.014 123.415 120.400 0.001 0.000 2.739 9 K HA 0.257 4.577 4.320 0.001 0.000 0.288 9 K C -2.380 174.220 176.600 0.001 0.000 1.142 9 K CA -1.530 54.757 56.287 0.001 0.000 1.060 9 K CB 1.050 33.550 32.500 0.001 0.000 1.338 9 K HN 0.203 8.453 8.250 0.001 0.000 0.514 10 P HA 0.234 4.655 4.420 0.001 0.000 0.271 10 P C -1.893 175.408 177.300 0.002 0.000 1.218 10 P CA -0.975 62.126 63.100 0.001 0.000 0.780 10 P CB -0.470 31.231 31.700 0.001 0.000 0.901 11 P HA 0.181 4.602 4.420 0.002 0.000 0.271 11 P C -1.563 175.739 177.300 0.002 0.000 1.216 11 P CA -1.367 61.735 63.100 0.002 0.000 0.776 11 P CB -0.454 31.247 31.700 0.003 0.000 0.881 12 P HA 0.067 4.489 4.420 0.002 0.000 0.271 12 P C -0.528 176.774 177.300 0.003 0.000 1.218 12 P CA -0.560 62.542 63.100 0.003 0.000 0.780 12 P CB 0.865 32.568 31.700 0.003 0.000 0.901 13 K N 1.419 121.821 120.400 0.003 0.000 2.380 13 K HA -0.108 4.214 4.320 0.003 0.000 0.267 13 K C 0.289 176.891 176.600 0.004 0.000 0.990 13 K CA -0.004 56.285 56.287 0.003 0.000 0.946 13 K CB 0.547 33.048 32.500 0.002 0.000 0.937 13 K HN 0.125 8.376 8.250 0.002 0.000 0.491 14 K N 2.504 122.907 120.400 0.004 0.000 2.349 14 K HA -0.063 4.260 4.320 0.006 0.000 0.288 14 K C 0.132 176.735 176.600 0.005 0.000 1.058 14 K CA 0.449 56.739 56.287 0.005 0.000 0.953 14 K CB 0.038 32.541 32.500 0.005 0.000 0.997 14 K HN 0.217 8.469 8.250 0.003 0.000 0.477 15 K N 4.056 124.460 120.400 0.006 0.000 2.762 15 K HA 0.173 4.496 4.320 0.005 0.000 0.272 15 K C -1.071 175.535 176.600 0.009 0.000 1.093 15 K CA 0.011 56.301 56.287 0.006 0.000 1.048 15 K CB 0.973 33.476 32.500 0.005 0.000 1.304 15 K HN 0.197 8.451 8.250 0.007 0.000 0.511 16 M N 2.896 122.502 119.600 0.010 0.000 2.753 16 M HA 0.463 4.953 4.480 0.017 0.000 0.299 16 M C -0.918 175.391 176.300 0.015 0.000 1.219 16 M CA -0.712 54.596 55.300 0.014 0.000 0.900 16 M CB 0.989 33.598 32.600 0.015 0.000 1.628 16 M HN -0.034 8.261 8.290 0.008 0.000 0.502 17 T N -1.606 112.962 114.554 0.022 0.000 2.756 17 T HA 0.192 4.550 4.350 0.014 0.000 0.290 17 T C 0.219 174.932 174.700 0.022 0.000 0.985 17 T CA -0.658 61.456 62.100 0.023 0.000 0.955 17 T CB 0.615 69.507 68.868 0.040 0.000 0.930 17 T HN -0.006 8.250 8.240 0.026 0.000 0.451 18 G N 5.216 114.019 108.800 0.006 0.000 2.530 18 G HA2 0.194 4.162 3.960 0.013 0.000 0.313 18 G HA3 0.194 4.148 3.960 -0.009 0.000 0.313 18 G C -0.565 174.329 174.900 -0.009 0.000 0.971 18 G CA -0.529 44.572 45.100 0.001 0.000 1.237 18 G HN 0.387 8.675 8.290 -0.003 0.000 0.446 19 T N 1.511 116.081 114.554 0.027 0.000 2.770 19 T HA -0.011 4.334 4.350 -0.008 0.000 0.281 19 T C 0.517 175.237 174.700 0.034 0.000 0.981 19 T CA -1.520 60.609 62.100 0.049 0.000 0.955 19 T CB 1.396 70.357 68.868 0.156 0.000 1.060 19 T HN -0.614 7.652 8.240 0.043 0.000 0.531 20 L N -2.096 119.176 121.223 0.082 0.000 3.754 20 L HA -0.247 4.209 4.340 0.192 0.000 0.410 20 L C -0.891 175.967 176.870 -0.019 0.000 1.230 20 L CA 1.300 56.193 54.840 0.087 0.000 0.901 20 L CB -0.782 41.326 42.059 0.081 0.000 1.982 20 L HN 0.553 8.890 8.230 0.178 0.000 0.822 21 E N -1.890 118.211 120.200 -0.164 0.000 2.651 21 E HA 0.119 4.412 4.350 -0.095 0.000 0.213 21 E C -0.517 175.944 176.600 -0.232 0.000 1.028 21 E CA -1.593 54.700 56.400 -0.178 0.000 1.183 21 E CB -0.041 29.544 29.700 -0.191 0.000 1.188 21 E HN 0.045 8.225 8.360 -0.300 0.000 0.444 22 T N -5.965 108.494 114.554 -0.158 0.000 3.978 22 T HA -0.381 4.047 4.350 0.130 0.000 0.338 22 T C -1.745 172.839 174.700 -0.193 0.000 0.775 22 T CA 1.071 63.138 62.100 -0.056 0.000 1.866 22 T CB -0.920 67.945 68.868 -0.005 0.000 1.932 22 T HN -0.023 8.103 8.240 -0.065 0.075 0.801 23 Q N -2.487 116.935 119.800 -0.631 0.000 2.331 23 Q HA 0.718 5.191 4.340 -0.241 -0.278 0.272 23 Q C -1.236 174.096 176.000 -1.113 0.000 1.062 23 Q CA -1.370 54.100 55.803 -0.556 0.000 0.806 23 Q CB 4.097 32.636 28.738 -0.331 0.000 1.312 23 Q HN -0.618 7.041 8.270 -0.917 0.061 0.431 24 F N 0.043 119.893 119.950 -0.167 0.000 2.693 24 F HA 0.228 4.550 4.527 -0.341 0.000 0.309 24 F C -1.646 173.937 175.800 -0.362 0.000 1.129 24 F CA -0.800 56.952 58.000 -0.413 0.000 0.948 24 F CB 3.844 42.355 39.000 -0.814 0.000 1.315 24 F HN -0.263 7.990 8.300 -0.078 0.000 0.447 25 T N 0.695 115.110 114.554 -0.231 0.000 2.918 25 T HA -0.151 4.224 4.350 0.041 0.000 0.302 25 T C -1.204 173.569 174.700 0.122 0.000 1.045 25 T CA 0.443 62.543 62.100 0.000 0.000 1.114 25 T CB 0.511 69.446 68.868 0.112 0.000 0.965 25 T HN 0.040 8.082 8.240 -0.330 0.000 0.540 26 C N 6.241 125.654 119.300 0.189 0.000 2.264 26 C HA 0.422 5.047 4.460 0.275 0.000 0.324 26 C C -0.445 174.634 174.990 0.148 0.000 1.267 26 C CA -3.754 55.404 59.018 0.234 0.000 1.618 26 C CB 0.662 28.571 27.740 0.282 0.000 2.278 26 C HN 0.485 8.810 8.230 0.159 0.000 0.499 27 P HA 0.013 4.515 4.420 -0.072 -0.126 0.230 27 P C -0.776 176.412 177.300 -0.186 0.000 1.158 27 P CA 1.552 64.569 63.100 -0.138 0.000 0.769 27 P CB 0.112 31.596 31.700 -0.360 0.000 0.807 28 F N -2.365 117.486 119.950 -0.165 0.000 2.118 28 F HA -0.169 4.300 4.527 -0.096 0.000 0.293 28 F C 1.486 177.281 175.800 -0.008 0.000 1.102 28 F CA 2.862 60.815 58.000 -0.079 0.000 1.247 28 F CB -0.344 38.642 39.000 -0.023 0.000 1.017 28 F HN -0.414 8.041 8.300 0.357 0.059 0.475 29 C N -6.803 112.641 119.300 0.240 0.000 2.800 29 C HA 0.267 4.817 4.460 0.150 0.000 0.379 29 C C -0.418 174.673 174.990 0.168 0.000 1.304 29 C CA -0.600 58.528 59.018 0.183 0.000 1.960 29 C CB 2.530 30.381 27.740 0.184 0.000 2.599 29 C HN -0.478 7.924 8.230 0.286 0.000 0.578 30 N N 0.944 119.742 118.700 0.164 0.000 2.573 30 N HA -0.357 4.538 4.740 0.125 -0.079 0.275 30 N C -1.526 174.062 175.510 0.129 0.000 1.208 30 N CA 0.991 54.114 53.050 0.122 0.000 0.688 30 N CB -1.657 36.866 38.487 0.059 0.000 0.882 30 N HN 0.103 8.518 8.380 0.185 0.076 0.548 31 H N 0.228 119.333 119.070 0.058 0.000 2.562 31 H HA 0.051 4.627 4.556 0.034 0.000 0.249 31 H C -0.684 174.663 175.328 0.031 0.000 1.195 31 H CA -1.124 54.949 56.048 0.042 0.000 0.938 31 H CB 0.754 30.542 29.762 0.044 0.000 1.891 31 H HN 0.135 8.550 8.280 0.226 0.000 0.595 32 E N -1.407 118.832 120.200 0.064 0.000 8.774 32 E HA -0.443 3.921 4.350 0.023 0.000 0.169 32 E C -1.135 175.491 176.600 0.044 0.000 1.453 32 E CA 1.204 57.625 56.400 0.034 0.000 2.527 32 E CB 0.387 30.090 29.700 0.004 0.000 1.274 32 E HN -0.093 8.240 8.360 0.054 0.060 0.438 33 K N 0.100 120.500 120.400 -0.001 0.000 2.216 33 K HA -0.272 4.009 4.320 -0.065 0.000 0.252 33 K C -0.765 175.841 176.600 0.010 0.000 1.335 33 K CA 1.413 57.681 56.287 -0.032 0.000 1.323 33 K CB -2.017 30.445 32.500 -0.064 0.000 0.776 33 K HN 0.263 8.505 8.250 -0.014 0.000 0.491 34 S N 1.541 117.264 115.700 0.038 0.000 2.801 34 S HA 0.172 4.664 4.470 0.036 0.000 0.236 34 S C -2.071 172.576 174.600 0.079 0.000 0.852 34 S CA 0.263 58.498 58.200 0.060 0.000 1.089 34 S CB 0.471 63.728 63.200 0.096 0.000 1.376 34 S HN -0.410 7.924 8.310 0.040 0.000 0.470 35 C N -0.259 119.083 119.300 0.070 0.000 3.082 35 C HA 0.428 5.037 4.460 0.091 -0.094 0.324 35 C C -2.145 172.897 174.990 0.087 0.000 1.210 35 C CA -0.444 58.640 59.018 0.111 0.000 1.366 35 C CB 4.876 32.750 27.740 0.223 0.000 1.756 35 C HN -0.333 7.915 8.230 0.030 0.000 0.485 36 D N 1.532 121.973 120.400 0.067 0.000 2.375 36 D HA 0.535 5.458 4.640 0.067 -0.243 0.247 36 D C -1.345 174.996 176.300 0.068 0.000 1.061 36 D CA -1.686 52.348 54.000 0.057 0.000 0.834 36 D CB 3.566 44.375 40.800 0.016 0.000 1.247 36 D HN -0.061 8.336 8.370 0.045 0.000 0.489 37 V N 3.838 123.825 119.914 0.121 0.000 2.370 37 V HA -0.027 4.118 4.120 0.040 0.000 0.279 37 V C -0.846 175.275 176.094 0.046 0.000 1.029 37 V CA -0.803 61.556 62.300 0.099 0.000 0.870 37 V CB 0.479 32.424 31.823 0.203 0.000 0.984 37 V HN 0.352 8.630 8.190 0.146 0.000 0.451 38 K N 9.407 129.803 120.400 -0.006 0.000 2.268 38 K HA 0.214 4.534 4.320 -0.000 0.000 0.276 38 K C -1.320 175.268 176.600 -0.021 0.000 1.080 38 K CA -1.925 54.352 56.287 -0.017 0.000 0.910 38 K CB 0.633 33.108 32.500 -0.042 0.000 1.163 38 K HN 0.731 8.851 8.250 -0.034 0.109 0.465 39 M N 5.431 125.031 119.600 0.000 0.000 2.261 39 M HA 0.170 4.643 4.480 -0.013 0.000 0.349 39 M C -1.485 174.813 176.300 -0.003 0.000 1.305 39 M CA -1.828 53.472 55.300 0.000 0.000 1.240 39 M CB -1.171 31.442 32.600 0.023 0.000 1.394 39 M HN 0.450 8.747 8.290 0.012 0.000 0.438 40 D N 6.012 126.401 120.400 -0.019 0.000 2.411 40 D HA 0.105 4.740 4.640 -0.008 0.000 0.225 40 D C -0.138 176.159 176.300 -0.004 0.000 1.156 40 D CA -1.025 52.966 54.000 -0.016 0.000 0.874 40 D CB 1.353 42.134 40.800 -0.032 0.000 1.034 40 D HN -0.321 8.029 8.370 -0.034 0.000 0.502 41 R N 6.939 127.447 120.500 0.014 0.000 2.057 41 R HA -0.258 4.107 4.340 0.041 0.000 0.229 41 R C 2.304 178.621 176.300 0.027 0.000 1.136 41 R CA 2.694 58.815 56.100 0.035 0.000 0.952 41 R CB -0.509 29.823 30.300 0.053 0.000 0.848 41 R HN 0.196 8.474 8.270 0.014 0.000 0.430 42 A N 0.274 123.103 122.820 0.016 0.000 1.954 42 A HA -0.233 4.096 4.320 0.014 0.000 0.222 42 A C 1.340 178.927 177.584 0.005 0.000 1.199 42 A CA 2.672 54.714 52.037 0.009 0.000 0.657 42 A CB -0.752 18.249 19.000 0.001 0.000 0.823 42 A HN 0.419 8.577 8.150 0.013 0.000 0.463 43 R N -6.183 114.315 120.500 -0.004 0.000 2.365 43 R HA 0.184 4.519 4.340 -0.010 0.000 0.223 43 R C -0.466 175.825 176.300 -0.016 0.000 0.899 43 R CA -1.219 54.873 56.100 -0.014 0.000 1.059 43 R CB 0.601 30.884 30.300 -0.027 0.000 1.086 43 R HN -0.627 7.858 8.270 -0.006 -0.218 0.522 44 N N -1.803 116.893 118.700 -0.007 0.000 2.725 44 N HA -0.297 4.480 4.740 -0.003 -0.039 0.251 44 N C -1.630 173.856 175.510 -0.039 0.000 1.031 44 N CA 1.459 54.502 53.050 -0.012 0.000 0.720 44 N CB -1.500 36.986 38.487 -0.002 0.000 0.930 44 N HN 0.127 8.228 8.380 0.002 0.281 0.543 45 T N 0.647 115.169 114.554 -0.052 0.000 2.965 45 T HA 0.345 4.828 4.350 -0.091 -0.187 0.306 45 T C -0.913 173.727 174.700 -0.100 0.000 0.991 45 T CA 0.037 62.085 62.100 -0.086 0.000 1.001 45 T CB 2.537 71.345 68.868 -0.100 0.000 0.984 45 T HN -0.025 8.190 8.240 -0.042 0.000 0.446 46 G N 5.501 114.234 108.800 -0.111 0.000 2.333 46 G HA2 0.392 4.526 3.960 -0.080 0.000 0.290 46 G HA3 0.392 4.305 3.960 -0.079 0.000 0.290 46 G C -2.123 172.667 174.900 -0.184 0.000 1.150 46 G CA -0.684 44.352 45.100 -0.107 0.000 0.895 46 G HN 0.953 9.178 8.290 -0.108 0.000 0.444 47 V N 7.065 126.878 119.914 -0.167 0.000 2.384 47 V HA 0.659 4.773 4.120 -0.341 -0.198 0.287 47 V C -1.160 174.820 176.094 -0.190 0.000 1.020 47 V CA -1.363 60.799 62.300 -0.229 0.000 0.850 47 V CB 1.540 33.247 31.823 -0.193 0.000 0.987 47 V HN 0.645 8.764 8.190 -0.117 0.000 0.436 48 I N 8.563 128.974 120.570 -0.264 0.000 2.676 48 I HA 0.707 4.952 4.170 -0.142 -0.160 0.309 48 I C -1.705 174.189 176.117 -0.372 0.000 0.990 48 I CA -2.147 58.987 61.300 -0.277 0.000 1.168 48 I CB 3.202 40.998 38.000 -0.341 0.000 1.343 48 I HN 0.824 8.832 8.210 -0.337 0.000 0.482 49 S N 2.974 118.518 115.700 -0.259 0.000 2.596 49 S HA 0.506 4.958 4.470 -0.291 -0.157 0.270 49 S C -1.947 172.625 174.600 -0.047 0.000 1.155 49 S CA -1.103 56.980 58.200 -0.194 0.000 0.827 49 S CB 2.282 65.414 63.200 -0.114 0.000 1.130 49 S HN -0.260 7.962 8.310 -0.147 0.000 0.467 50 C N 0.317 119.622 119.300 0.008 0.000 2.401 50 C HA 0.487 5.152 4.460 0.138 -0.122 0.356 50 C C 0.047 175.060 174.990 0.038 0.000 1.192 50 C CA -1.496 57.577 59.018 0.092 0.000 2.028 50 C CB 2.897 30.726 27.740 0.150 0.000 2.344 50 C HN 0.552 8.669 8.230 -0.035 0.093 0.525 51 T N 1.633 116.213 114.554 0.042 0.000 3.415 51 T HA 0.238 4.587 4.350 -0.001 0.000 0.282 51 T C -0.560 174.129 174.700 -0.018 0.000 1.007 51 T CA 0.048 62.154 62.100 0.009 0.000 0.958 51 T CB -0.365 68.509 68.868 0.010 0.000 1.171 51 T HN 0.642 8.924 8.240 0.070 0.000 0.500 52 V N -0.332 119.570 119.914 -0.020 0.000 3.163 52 V HA 0.130 4.180 4.120 -0.116 0.000 0.217 52 V C 0.091 176.158 176.094 -0.045 0.000 1.540 52 V CA 1.379 63.629 62.300 -0.083 0.000 1.205 52 V CB 1.474 33.202 31.823 -0.159 0.000 1.110 52 V HN -0.534 7.601 8.190 0.009 0.061 0.482 53 C N -1.966 117.338 119.300 0.007 0.000 2.926 53 C HA 0.255 4.724 4.460 0.016 0.000 0.272 53 C C 0.105 175.100 174.990 0.008 0.000 1.249 53 C CA -1.678 57.355 59.018 0.024 0.000 1.691 53 C CB 0.886 28.671 27.740 0.075 0.000 1.983 53 C HN -0.406 7.842 8.230 0.030 0.000 0.615 54 L N -0.820 120.402 121.223 -0.003 0.000 3.472 54 L HA -0.290 4.039 4.340 -0.018 0.000 0.596 54 L C -1.227 175.622 176.870 -0.034 0.000 1.310 54 L CA 0.750 55.581 54.840 -0.016 0.000 0.966 54 L CB -2.285 39.767 42.059 -0.012 0.000 1.626 54 L HN -0.404 7.781 8.230 0.003 0.047 0.865 55 E N -1.142 119.026 120.200 -0.054 0.000 2.264 55 E HA 0.280 4.569 4.350 -0.103 0.000 0.260 55 E C -1.598 174.920 176.600 -0.137 0.000 0.961 55 E CA -1.468 54.862 56.400 -0.116 0.000 0.834 55 E CB 3.812 33.355 29.700 -0.262 0.000 1.230 55 E HN -0.071 8.274 8.360 -0.025 0.000 0.412 56 E N 0.098 120.198 120.200 -0.167 0.000 2.375 56 E HA 0.620 4.960 4.350 -0.349 -0.199 0.280 56 E C -2.035 174.453 176.600 -0.187 0.000 0.972 56 E CA -1.034 55.227 56.400 -0.230 0.000 0.782 56 E CB 3.586 33.200 29.700 -0.143 0.000 1.229 56 E HN 0.111 8.397 8.360 -0.124 0.000 0.439 57 F N 2.739 122.376 119.950 -0.523 0.000 2.619 57 F HA 0.331 4.724 4.527 -0.223 0.000 0.308 57 F C -2.821 172.798 175.800 -0.301 0.000 1.097 57 F CA -1.098 56.643 58.000 -0.431 0.000 0.953 57 F CB 4.074 42.585 39.000 -0.815 0.000 1.287 57 F HN 0.690 8.646 8.300 -0.398 0.104 0.446 58 Q N 3.282 122.324 119.800 -1.262 0.000 2.345 58 Q HA 0.499 4.529 4.340 -0.718 -0.121 0.268 58 Q C -1.051 174.149 176.000 -1.334 0.000 1.054 58 Q CA -1.478 53.734 55.803 -0.985 0.000 0.835 58 Q CB 3.076 31.529 28.738 -0.475 0.000 1.339 58 Q HN 0.150 7.723 8.270 -1.161 0.000 0.447 59 T N 1.474 115.612 114.554 -0.692 0.000 3.047 59 T HA 0.375 4.540 4.350 -0.308 0.000 0.340 59 T C -2.939 171.653 174.700 -0.180 0.000 1.421 59 T CA -3.002 58.874 62.100 -0.373 0.000 1.090 59 T CB 2.343 71.108 68.868 -0.172 0.000 1.292 59 T HN 0.206 8.147 8.240 -0.498 0.000 0.480 60 P HA 0.202 4.716 4.420 -0.078 -0.141 0.271 60 P C -1.167 176.099 177.300 -0.057 0.000 1.226 60 P CA -0.261 62.797 63.100 -0.070 0.000 0.765 60 P CB 0.271 31.943 31.700 -0.046 0.000 0.835 61 I N -1.336 119.197 120.570 -0.062 0.000 3.516 61 I HA 0.402 4.533 4.170 -0.065 0.000 0.307 61 I C -1.391 174.674 176.117 -0.086 0.000 1.157 61 I CA -2.325 58.936 61.300 -0.065 0.000 0.983 61 I CB 3.014 40.983 38.000 -0.051 0.000 1.351 61 I HN 0.346 8.386 8.210 -0.062 0.133 0.484 62 T N -4.698 109.781 114.554 -0.125 0.000 2.647 62 T HA 0.297 4.762 4.350 -0.116 -0.185 0.295 62 T C -0.074 174.522 174.700 -0.174 0.000 1.126 62 T CA -2.074 59.895 62.100 -0.218 0.000 1.040 62 T CB 2.316 70.898 68.868 -0.477 0.000 1.472 62 T HN -0.414 7.760 8.240 -0.111 0.000 0.500 63 Y N -3.117 117.186 120.300 0.005 0.000 2.242 63 Y HA -0.150 4.405 4.550 0.008 0.000 0.291 63 Y C 0.497 176.404 175.900 0.012 0.000 1.137 63 Y CA 1.524 59.628 58.100 0.008 0.000 1.181 63 Y CB -1.176 37.288 38.460 0.006 0.000 0.989 63 Y HN 0.181 8.059 8.280 -0.670 0.000 0.527 64 L N -1.765 119.338 121.223 -0.200 0.000 2.093 64 L HA -0.199 4.193 4.340 0.087 0.000 0.208 64 L C 0.823 177.666 176.870 -0.046 0.000 1.085 64 L CA 0.674 55.481 54.840 -0.055 0.000 0.755 64 L CB 0.025 42.006 42.059 -0.131 0.000 0.904 64 L HN -0.452 7.274 8.230 -0.840 0.000 0.435 65 S N -2.106 113.535 115.700 -0.098 0.000 2.553 65 S HA -0.315 4.130 4.470 -0.040 0.000 0.271 65 S C -1.156 173.446 174.600 0.003 0.000 1.362 65 S CA 2.043 60.215 58.200 -0.047 0.000 1.010 65 S CB 0.752 63.916 63.200 -0.060 0.000 0.865 65 S HN -0.779 7.417 8.310 -0.189 0.000 0.543 66 E N -0.288 119.924 120.200 0.020 0.000 2.336 66 E HA 0.332 4.718 4.350 0.061 0.000 0.267 66 E C -1.628 175.011 176.600 0.065 0.000 0.906 66 E CA -2.866 53.567 56.400 0.055 0.000 0.781 66 E CB 2.691 32.433 29.700 0.070 0.000 1.261 66 E HN -0.046 8.320 8.360 0.010 0.000 0.436 67 P HA 0.008 4.492 4.420 0.106 0.000 0.234 67 P C -0.762 176.619 177.300 0.135 0.000 1.167 67 P CA 1.657 64.861 63.100 0.174 0.000 0.763 67 P CB 0.242 32.104 31.700 0.270 0.000 0.835 68 V N -4.149 115.852 119.914 0.146 0.000 2.992 68 V HA -0.099 3.766 4.120 -0.426 0.000 0.250 68 V C 0.298 176.330 176.094 -0.103 0.000 1.090 68 V CA 1.053 63.368 62.300 0.026 0.000 1.101 68 V CB 1.184 33.186 31.823 0.300 0.000 0.743 68 V HN -0.303 7.912 8.190 0.162 0.073 0.468 69 D N 0.530 120.913 120.400 -0.028 0.000 2.097 69 D HA -0.209 4.423 4.640 -0.014 0.000 0.197 69 D C 2.279 178.561 176.300 -0.029 0.000 0.984 69 D CA 3.908 57.896 54.000 -0.020 0.000 0.826 69 D CB 0.217 41.017 40.800 0.000 0.000 0.973 69 D HN -0.801 7.473 8.370 0.011 0.102 0.460 70 V N -0.800 119.099 119.914 -0.025 0.000 2.313 70 V HA -0.570 3.600 4.120 0.083 0.000 0.253 70 V C 1.363 177.520 176.094 0.105 0.000 1.070 70 V CA 4.197 66.521 62.300 0.040 0.000 1.057 70 V CB -0.126 31.708 31.823 0.018 0.000 0.653 70 V HN -0.708 7.462 8.190 -0.033 0.000 0.450 71 Y N -1.017 119.156 120.300 -0.210 0.000 2.081 71 Y HA -0.506 4.105 4.550 0.102 0.000 0.280 71 Y C 1.649 177.564 175.900 0.026 0.000 1.163 71 Y CA 2.865 60.884 58.100 -0.136 0.000 1.135 71 Y CB -0.711 37.391 38.460 -0.596 0.000 0.970 71 Y HN -0.276 7.874 8.280 -0.200 0.010 0.498 72 S N -1.301 114.227 115.700 -0.287 0.000 2.359 72 S HA -0.448 3.668 4.470 -0.591 0.000 0.223 72 S C 2.392 176.885 174.600 -0.177 0.000 1.039 72 S CA 3.514 61.511 58.200 -0.337 0.000 1.042 72 S CB -0.763 62.333 63.200 -0.173 0.000 0.915 72 S HN -0.548 7.675 8.310 -0.144 0.000 0.439 73 D N 1.891 122.272 120.400 -0.033 0.000 2.116 73 D HA -0.293 4.346 4.640 -0.003 0.000 0.193 73 D C 1.993 178.314 176.300 0.036 0.000 0.998 73 D CA 4.180 58.204 54.000 0.041 0.000 0.836 73 D CB -0.200 40.687 40.800 0.144 0.000 0.951 73 D HN -0.551 7.812 8.370 -0.012 0.000 0.449 74 W N -0.799 120.409 121.300 -0.154 0.000 2.325 74 W HA -0.390 3.688 4.660 -0.971 0.000 0.299 74 W C 1.316 177.641 176.519 -0.323 0.000 1.215 74 W CA 3.217 60.328 57.345 -0.389 0.000 1.244 74 W CB -0.228 29.187 29.460 -0.075 0.000 1.140 74 W HN -0.032 8.317 8.180 0.281 0.000 0.523 75 I N -2.246 118.169 120.570 -0.258 0.000 2.072 75 I HA -0.603 3.255 4.170 -0.520 0.000 0.235 75 I C 2.124 178.067 176.117 -0.291 0.000 1.058 75 I CA 2.778 63.847 61.300 -0.385 0.000 1.320 75 I CB -1.400 36.366 38.000 -0.389 0.000 1.047 75 I HN -0.623 7.343 8.210 -0.196 0.127 0.397 76 D N -0.100 120.178 120.400 -0.203 0.000 2.182 76 D HA -0.323 4.227 4.640 -0.151 0.000 0.201 76 D C 2.556 178.778 176.300 -0.131 0.000 0.986 76 D CA 3.646 57.558 54.000 -0.146 0.000 0.847 76 D CB 0.123 40.864 40.800 -0.098 0.000 0.942 76 D HN -0.664 7.590 8.370 -0.192 0.000 0.467 77 A N -1.722 121.010 122.820 -0.146 0.000 2.015 77 A HA -0.236 4.134 4.320 -0.055 -0.082 0.219 77 A C 1.229 178.730 177.584 -0.138 0.000 1.163 77 A CA 2.836 54.793 52.037 -0.133 0.000 0.646 77 A CB -0.488 18.353 19.000 -0.265 0.000 0.806 77 A HN 0.466 8.496 8.150 -0.159 0.024 0.448 78 C N -2.351 116.823 119.300 -0.210 0.000 2.568 78 C HA -0.178 4.225 4.460 -0.097 0.000 0.284 78 C C 1.906 176.772 174.990 -0.206 0.000 1.338 78 C CA 1.320 60.212 59.018 -0.209 0.000 1.724 78 C CB 0.697 28.190 27.740 -0.412 0.000 2.131 78 C HN -0.264 7.649 8.230 -0.270 0.155 0.513 79 E N -0.400 119.658 120.200 -0.236 0.000 2.333 79 E HA -0.206 4.026 4.350 -0.198 0.000 0.198 79 E C 0.308 176.834 176.600 -0.123 0.000 1.007 79 E CA 1.726 58.013 56.400 -0.188 0.000 0.845 79 E CB 0.342 29.928 29.700 -0.189 0.000 0.766 79 E HN 0.054 8.250 8.360 -0.274 0.000 0.507 80 S N -1.857 113.781 115.700 -0.103 0.000 2.760 80 S HA 0.009 4.447 4.470 -0.053 0.000 0.157 80 S C -1.662 172.911 174.600 -0.045 0.000 0.650 80 S CA 0.615 58.777 58.200 -0.064 0.000 0.855 80 S CB 0.053 63.217 63.200 -0.060 0.000 1.516 80 S HN -0.465 7.722 8.310 -0.120 0.051 0.483 81 G N 1.571 110.355 108.800 -0.026 0.000 3.541 81 G HA2 -0.020 3.947 3.960 0.013 0.000 0.236 81 G HA3 -0.020 3.938 3.960 -0.003 0.000 0.236 81 G C -3.428 171.495 174.900 0.039 0.000 3.926 81 G CA 0.219 45.322 45.100 0.004 0.000 0.465 81 G HN -0.611 7.664 8.290 -0.025 0.000 0.274 82 P HA 0.116 4.600 4.420 0.106 0.000 0.268 82 P C -0.881 176.489 177.300 0.117 0.000 1.282 82 P CA -0.636 62.516 63.100 0.087 0.000 0.880 82 P CB -0.080 31.658 31.700 0.063 0.000 0.971 83 S N 4.003 119.819 115.700 0.194 0.000 2.580 83 S HA 0.030 4.586 4.470 0.143 0.000 0.274 83 S C 0.572 175.253 174.600 0.134 0.000 1.329 83 S CA 0.330 58.647 58.200 0.195 0.000 1.036 83 S CB 1.133 64.532 63.200 0.333 0.000 0.919 83 S HN 0.069 8.530 8.310 0.251 0.000 0.515 84 S N 4.672 120.421 115.700 0.082 0.000 2.655 84 S HA 0.122 4.628 4.470 0.060 0.000 0.231 84 S C -0.218 174.399 174.600 0.027 0.000 1.044 84 S CA 0.145 58.376 58.200 0.052 0.000 0.910 84 S CB 0.422 63.645 63.200 0.038 0.000 0.833 84 S HN 0.465 8.820 8.310 0.074 0.000 0.581 85 G N 0.000 108.808 108.800 0.013 0.000 5.446 85 G HA2 0.000 nan 3.960 nan 0.000 0.244 85 G HA3 0.000 3.947 3.960 -0.022 0.000 0.244 85 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 85 G HN 0.000 8.303 8.290 0.021 0.000 0.925