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 1wxv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLTV TVTHSNEKHD LHVTSQQGSS EPVVQDLAQV VEEVIGVPQS DATA SEQUENCE FQKLIFKGKS LKEMETPLSA LGIQDGCRVM LIGKKNSGPS SG 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 0.355 116.053 115.700 -0.003 0.000 2.571 2 S HA 0.329 4.798 4.470 -0.002 0.000 0.284 2 S C -0.771 173.826 174.600 -0.004 0.000 1.128 2 S CA 0.069 58.267 58.200 -0.003 0.000 0.970 2 S CB 0.942 64.140 63.200 -0.002 0.000 1.039 2 S HN -0.062 8.246 8.310 -0.003 0.000 0.485 3 S N 3.068 118.765 115.700 -0.005 0.000 2.549 3 S HA 0.393 4.858 4.470 -0.008 0.000 0.280 3 S C -1.125 173.472 174.600 -0.006 0.000 1.109 3 S CA 0.033 58.229 58.200 -0.007 0.000 0.905 3 S CB 1.722 64.917 63.200 -0.008 0.000 1.081 3 S HN 0.232 8.540 8.310 -0.003 0.000 0.477 4 G N 2.186 110.981 108.800 -0.008 0.000 2.387 4 G HA2 -0.008 3.950 3.960 -0.004 0.000 0.294 4 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.294 4 G C -2.259 172.637 174.900 -0.006 0.000 1.509 4 G CA 0.327 45.424 45.100 -0.005 0.000 0.806 4 G HN 0.076 8.360 8.290 -0.011 0.000 0.546 5 S N -1.028 114.673 115.700 0.001 0.000 2.655 5 S HA 0.507 4.982 4.470 0.008 0.000 0.266 5 S C -0.528 174.088 174.600 0.026 0.000 1.149 5 S CA -0.558 57.646 58.200 0.008 0.000 0.818 5 S CB 1.889 65.082 63.200 -0.011 0.000 1.130 5 S HN 0.244 8.556 8.310 0.004 0.000 0.476 6 S N 1.880 117.611 115.700 0.051 0.000 2.541 6 S HA 0.073 4.564 4.470 0.035 0.000 0.219 6 S C -0.101 174.546 174.600 0.079 0.000 1.025 6 S CA 0.274 58.506 58.200 0.053 0.000 0.917 6 S CB 0.124 63.353 63.200 0.048 0.000 0.859 6 S HN 0.216 8.565 8.310 0.064 0.000 0.584 7 G N -0.888 108.006 108.800 0.157 0.000 2.518 7 G HA2 -0.019 3.964 3.960 0.075 0.000 0.284 7 G HA3 -0.019 4.263 3.960 0.343 -0.117 0.284 7 G C -1.342 173.662 174.900 0.174 0.000 1.362 7 G CA -0.541 44.672 45.100 0.189 0.000 1.065 7 G HN -0.556 7.853 8.290 0.199 0.000 0.561 8 L N -7.458 113.884 121.223 0.199 0.000 2.424 8 L HA 0.477 4.879 4.340 0.103 0.000 0.258 8 L C -1.479 175.499 176.870 0.181 0.000 0.995 8 L CA -0.695 54.226 54.840 0.136 0.000 0.821 8 L CB 2.993 45.090 42.059 0.063 0.000 1.383 8 L HN 0.234 8.473 8.230 0.198 0.109 0.410 9 T N 4.378 118.995 114.554 0.106 0.000 2.910 9 T HA 0.372 4.938 4.350 0.136 -0.134 0.323 9 T C -1.078 173.668 174.700 0.077 0.000 1.091 9 T CA 0.439 62.594 62.100 0.093 0.000 0.960 9 T CB -0.641 68.252 68.868 0.042 0.000 1.024 9 T HN 0.175 8.458 8.240 0.072 0.000 0.509 10 V N 7.589 127.554 119.914 0.084 0.000 2.656 10 V HA 0.595 4.903 4.120 0.082 -0.139 0.307 10 V C -1.915 174.231 176.094 0.086 0.000 1.051 10 V CA -2.968 59.381 62.300 0.082 0.000 0.893 10 V CB 3.230 35.098 31.823 0.076 0.000 0.999 10 V HN 0.348 8.596 8.190 0.096 0.000 0.426 11 T N 10.100 124.707 114.554 0.088 0.000 2.909 11 T HA 0.171 4.708 4.350 0.093 -0.132 0.289 11 T C -1.522 173.241 174.700 0.104 0.000 1.005 11 T CA 1.343 63.495 62.100 0.088 0.000 1.084 11 T CB 1.180 70.087 68.868 0.065 0.000 0.975 11 T HN 0.222 8.515 8.240 0.088 0.000 0.509 12 V N 6.698 126.685 119.914 0.122 0.000 2.409 12 V HA 0.442 4.854 4.120 0.123 -0.217 0.290 12 V C -0.465 175.736 176.094 0.178 0.000 1.017 12 V CA -1.167 61.213 62.300 0.134 0.000 0.841 12 V CB 2.631 34.521 31.823 0.113 0.000 1.003 12 V HN 0.763 8.914 8.190 0.138 0.121 0.426 13 T N 9.791 124.433 114.554 0.146 0.000 2.794 13 T HA 0.335 4.941 4.350 0.154 -0.163 0.296 13 T C -1.294 173.546 174.700 0.232 0.000 0.949 13 T CA 1.291 63.482 62.100 0.152 0.000 1.101 13 T CB 0.828 69.740 68.868 0.074 0.000 0.905 13 T HN 0.522 8.833 8.240 0.119 0.000 0.516 14 H N 7.567 126.730 119.070 0.154 0.000 2.286 14 H HA 0.537 5.412 4.556 0.091 -0.265 0.163 14 H C 0.539 175.931 175.328 0.105 0.000 1.015 14 H CA -0.128 55.995 56.048 0.124 0.000 1.107 14 H CB 2.356 32.193 29.762 0.124 0.000 1.050 14 H HN -0.023 8.463 8.280 0.343 0.000 0.360 15 S N 1.546 117.301 115.700 0.091 0.000 4.139 15 S HA -0.029 4.347 4.470 -0.156 0.000 0.215 15 S C 0.092 174.702 174.600 0.016 0.000 1.390 15 S CA 0.054 58.250 58.200 -0.007 0.000 0.885 15 S CB -0.623 62.642 63.200 0.108 0.000 1.560 15 S HN 0.151 8.677 8.310 0.359 0.000 0.449 16 N N 1.889 120.577 118.700 -0.019 0.000 2.654 16 N HA -0.316 4.414 4.740 -0.016 0.000 0.248 16 N C -1.570 173.930 175.510 -0.016 0.000 1.116 16 N CA 1.749 54.790 53.050 -0.015 0.000 0.730 16 N CB -0.354 38.122 38.487 -0.019 0.000 1.040 16 N HN -0.027 8.279 8.380 -0.051 0.044 0.548 17 E N -4.553 115.639 120.200 -0.015 0.000 2.446 17 E HA 0.145 4.449 4.350 -0.077 0.000 0.267 17 E C -2.096 174.425 176.600 -0.132 0.000 0.955 17 E CA -1.546 54.799 56.400 -0.091 0.000 0.842 17 E CB 4.217 33.826 29.700 -0.151 0.000 1.504 17 E HN -0.317 8.002 8.360 0.026 0.057 0.438 18 K N -0.382 119.867 120.400 -0.250 0.000 2.345 18 K HA 0.244 4.519 4.320 -0.075 0.000 0.255 18 K C -1.125 175.260 176.600 -0.359 0.000 0.934 18 K CA -1.070 55.104 56.287 -0.189 0.000 0.801 18 K CB 1.864 34.312 32.500 -0.086 0.000 1.137 18 K HN 0.160 8.244 8.250 -0.275 0.000 0.424 19 H N 3.972 123.071 119.070 0.048 0.000 2.860 19 H HA 0.238 4.817 4.556 0.037 0.000 0.312 19 H C -1.010 174.343 175.328 0.041 0.000 0.995 19 H CA -1.556 54.518 56.048 0.043 0.000 1.311 19 H CB 1.782 31.570 29.762 0.045 0.000 1.478 19 H HN -0.031 8.200 8.280 0.090 0.103 0.508 20 D N 3.299 123.772 120.400 0.122 0.000 2.417 20 D HA -0.067 4.625 4.640 0.088 0.000 0.250 20 D C -1.187 175.175 176.300 0.104 0.000 1.166 20 D CA 0.562 54.618 54.000 0.094 0.000 0.881 20 D CB -0.173 40.666 40.800 0.064 0.000 1.164 20 D HN 0.285 8.712 8.370 0.095 0.000 0.467 21 L N 1.617 122.900 121.223 0.099 0.000 2.370 21 L HA 0.402 4.799 4.340 0.095 0.000 0.266 21 L C -1.794 175.154 176.870 0.130 0.000 1.002 21 L CA -1.462 53.435 54.840 0.095 0.000 0.818 21 L CB 4.103 46.200 42.059 0.063 0.000 1.325 21 L HN -0.146 8.142 8.230 0.095 0.000 0.418 22 H N 3.730 122.810 119.070 0.017 0.000 2.623 22 H HA 0.405 5.133 4.556 0.014 -0.164 0.299 22 H C -0.670 174.661 175.328 0.006 0.000 1.052 22 H CA -1.710 54.345 56.048 0.012 0.000 1.231 22 H CB 0.675 30.443 29.762 0.009 0.000 1.389 22 H HN 0.143 8.516 8.280 0.155 0.000 0.469 23 V N 8.931 128.784 119.914 -0.101 0.000 2.649 23 V HA -0.001 3.995 4.120 -0.207 0.000 0.292 23 V C -0.473 175.428 176.094 -0.321 0.000 1.055 23 V CA 0.278 62.463 62.300 -0.191 0.000 1.023 23 V CB 0.665 32.452 31.823 -0.059 0.000 0.992 23 V HN 0.630 8.872 8.190 0.087 0.000 0.480 24 T N 1.517 115.902 114.554 -0.281 0.000 2.883 24 T HA 0.380 4.652 4.350 -0.130 0.000 0.296 24 T C -1.030 173.611 174.700 -0.099 0.000 1.117 24 T CA -2.475 59.505 62.100 -0.199 0.000 1.006 24 T CB 2.648 71.366 68.868 -0.252 0.000 1.191 24 T HN -0.149 8.184 8.240 -0.225 -0.228 0.508 25 S N -0.078 115.589 115.700 -0.055 0.000 2.606 25 S HA -0.126 4.322 4.470 -0.037 0.000 0.257 25 S C 0.793 175.370 174.600 -0.039 0.000 1.327 25 S CA 0.583 58.761 58.200 -0.037 0.000 0.984 25 S CB 0.771 63.960 63.200 -0.019 0.000 0.941 25 S HN -0.067 8.220 8.310 -0.039 0.000 0.576 26 Q N 0.478 120.260 119.800 -0.030 0.000 2.620 26 Q HA 0.092 4.412 4.340 -0.032 0.000 0.333 26 Q C -0.751 175.237 176.000 -0.020 0.000 1.017 26 Q CA -0.991 54.796 55.803 -0.027 0.000 0.962 26 Q CB -1.386 27.337 28.738 -0.024 0.000 1.297 26 Q HN 0.025 8.279 8.270 -0.026 0.000 0.419 27 Q N -1.178 118.611 119.800 -0.018 0.000 2.395 27 Q HA -0.391 3.943 4.340 -0.009 0.000 0.326 27 Q C -0.721 175.273 176.000 -0.010 0.000 1.302 27 Q CA 1.205 57.001 55.803 -0.012 0.000 0.949 27 Q CB -1.362 27.369 28.738 -0.011 0.000 1.204 27 Q HN 0.031 8.193 8.270 -0.021 0.095 0.444 28 G N -2.374 106.420 108.800 -0.010 0.000 4.187 28 G HA2 -0.105 3.851 3.960 -0.007 0.000 0.174 28 G HA3 -0.105 3.849 3.960 -0.009 0.000 0.174 28 G C -1.496 173.399 174.900 -0.009 0.000 0.947 28 G CA -0.034 45.061 45.100 -0.009 0.000 0.940 28 G HN 0.030 8.313 8.290 -0.011 0.001 0.410 29 S N 0.700 116.394 115.700 -0.011 0.000 2.475 29 S HA 0.256 4.721 4.470 -0.009 0.000 0.281 29 S C 0.703 175.297 174.600 -0.009 0.000 1.198 29 S CA -0.980 57.214 58.200 -0.011 0.000 1.063 29 S CB 1.071 64.263 63.200 -0.014 0.000 0.972 29 S HN -0.573 7.729 8.310 -0.013 0.000 0.486 30 S N 4.070 119.766 115.700 -0.007 0.000 2.381 30 S HA -0.331 4.137 4.470 -0.004 0.000 0.230 30 S C -0.159 174.438 174.600 -0.006 0.000 1.052 30 S CA 2.285 60.482 58.200 -0.005 0.000 1.068 30 S CB 0.284 63.481 63.200 -0.005 0.000 0.918 30 S HN 0.633 8.938 8.310 -0.007 0.000 0.448 31 E N -1.066 119.129 120.200 -0.009 0.000 2.317 31 E HA 0.264 4.610 4.350 -0.007 0.000 0.270 31 E C -2.449 174.141 176.600 -0.017 0.000 0.885 31 E CA -2.495 53.899 56.400 -0.011 0.000 0.760 31 E CB 0.599 30.293 29.700 -0.011 0.000 1.227 31 E HN -0.567 7.780 8.360 -0.011 0.006 0.434 32 P HA 0.134 4.697 4.420 -0.031 -0.162 0.271 32 P C -1.011 176.270 177.300 -0.032 0.000 1.218 32 P CA -0.552 62.530 63.100 -0.030 0.000 0.780 32 P CB 0.661 32.339 31.700 -0.037 0.000 0.901 33 V N -2.709 117.185 119.914 -0.033 0.000 3.158 33 V HA 0.311 4.408 4.120 -0.038 0.000 0.315 33 V C 0.494 176.566 176.094 -0.036 0.000 1.148 33 V CA -3.400 58.880 62.300 -0.034 0.000 1.042 33 V CB 2.416 34.222 31.823 -0.028 0.000 1.101 33 V HN -0.525 7.856 8.190 -0.033 -0.211 0.448 34 V N 1.316 121.207 119.914 -0.037 0.000 2.363 34 V HA -0.589 3.508 4.120 -0.038 0.000 0.254 34 V C 1.713 177.791 176.094 -0.026 0.000 1.074 34 V CA 4.836 67.116 62.300 -0.033 0.000 1.069 34 V CB -0.887 30.919 31.823 -0.028 0.000 0.659 34 V HN 0.251 8.418 8.190 -0.039 0.000 0.455 35 Q N -0.462 119.324 119.800 -0.024 0.000 2.082 35 Q HA -0.398 3.932 4.340 -0.016 0.000 0.211 35 Q C 2.109 178.092 176.000 -0.027 0.000 1.002 35 Q CA 2.908 58.698 55.803 -0.021 0.000 0.868 35 Q CB -0.985 27.741 28.738 -0.020 0.000 0.931 35 Q HN -0.381 7.792 8.270 -0.024 0.083 0.414 36 D N -0.861 119.519 120.400 -0.034 0.000 2.123 36 D HA -0.291 4.323 4.640 -0.044 0.000 0.196 36 D C 2.107 178.380 176.300 -0.045 0.000 0.992 36 D CA 3.285 57.258 54.000 -0.045 0.000 0.833 36 D CB 0.079 40.845 40.800 -0.056 0.000 0.954 36 D HN -0.533 7.817 8.370 -0.034 0.000 0.455 37 L N 0.003 121.203 121.223 -0.038 0.000 2.013 37 L HA -0.371 3.949 4.340 -0.032 0.000 0.212 37 L C 1.547 178.403 176.870 -0.023 0.000 1.073 37 L CA 3.276 58.099 54.840 -0.028 0.000 0.753 37 L CB -0.553 41.494 42.059 -0.021 0.000 0.890 37 L HN -0.780 7.356 8.230 -0.037 0.072 0.432 38 A N -2.639 120.169 122.820 -0.020 0.000 1.933 38 A HA -0.312 4.000 4.320 -0.013 0.000 0.218 38 A C 2.189 179.756 177.584 -0.029 0.000 1.175 38 A CA 2.749 54.775 52.037 -0.018 0.000 0.628 38 A CB -0.655 18.339 19.000 -0.010 0.000 0.814 38 A HN -0.018 8.117 8.150 -0.020 0.003 0.444 39 Q N -0.971 118.809 119.800 -0.033 0.000 2.016 39 Q HA -0.338 3.980 4.340 -0.037 0.000 0.200 39 Q C 2.576 178.548 176.000 -0.047 0.000 0.978 39 Q CA 3.200 58.979 55.803 -0.039 0.000 0.833 39 Q CB 0.159 28.874 28.738 -0.039 0.000 0.895 39 Q HN -0.620 7.543 8.270 -0.031 0.089 0.427 40 V N -0.361 119.524 119.914 -0.049 0.000 2.439 40 V HA -0.479 3.609 4.120 -0.054 0.000 0.253 40 V C 2.184 178.249 176.094 -0.049 0.000 1.074 40 V CA 4.402 66.672 62.300 -0.050 0.000 1.076 40 V CB -0.993 30.799 31.823 -0.051 0.000 0.664 40 V HN 0.487 8.648 8.190 -0.049 0.000 0.461 41 V N -0.124 119.759 119.914 -0.052 0.000 2.255 41 V HA -0.465 3.611 4.120 -0.073 0.000 0.243 41 V C 1.799 177.834 176.094 -0.098 0.000 1.038 41 V CA 4.151 66.406 62.300 -0.074 0.000 1.008 41 V CB -0.395 31.384 31.823 -0.074 0.000 0.645 41 V HN -0.692 7.447 8.190 -0.044 0.024 0.449 42 E N -0.805 119.344 120.200 -0.085 0.000 2.267 42 E HA -0.354 4.139 4.350 -0.113 -0.211 0.197 42 E C 2.360 178.911 176.600 -0.081 0.000 0.998 42 E CA 2.799 59.145 56.400 -0.090 0.000 0.830 42 E CB -0.136 29.522 29.700 -0.070 0.000 0.751 42 E HN -0.706 7.613 8.360 -0.069 0.000 0.491 43 E N -2.194 117.965 120.200 -0.068 0.000 2.216 43 E HA -0.124 4.192 4.350 -0.056 0.000 0.192 43 E C 1.497 178.062 176.600 -0.058 0.000 0.973 43 E CA 2.134 58.499 56.400 -0.057 0.000 0.851 43 E CB 0.489 30.161 29.700 -0.047 0.000 0.804 43 E HN 0.125 8.301 8.360 -0.065 0.145 0.477 44 V N -1.135 118.741 119.914 -0.064 0.000 2.490 44 V HA -0.131 3.960 4.120 -0.048 0.000 0.238 44 V C 1.781 177.813 176.094 -0.104 0.000 1.056 44 V CA 1.233 63.495 62.300 -0.063 0.000 1.075 44 V CB 0.641 32.438 31.823 -0.043 0.000 0.746 44 V HN -0.139 7.810 8.190 -0.068 0.201 0.479 45 I N -1.760 118.724 120.570 -0.144 0.000 2.090 45 I HA -0.352 3.645 4.170 -0.289 0.000 0.236 45 I C 1.118 177.132 176.117 -0.171 0.000 1.064 45 I CA 2.277 63.445 61.300 -0.220 0.000 1.324 45 I CB 0.466 38.304 38.000 -0.269 0.000 1.044 45 I HN 0.021 8.062 8.210 -0.125 0.094 0.399 46 G N -3.450 105.260 108.800 -0.151 0.000 2.151 46 G HA2 -0.252 3.756 3.960 -0.109 0.000 0.140 46 G HA3 -0.252 3.642 3.960 -0.109 0.000 0.140 46 G C -1.312 173.502 174.900 -0.144 0.000 1.020 46 G CA -0.596 44.429 45.100 -0.125 0.000 0.688 46 G HN -0.387 7.811 8.290 -0.154 0.000 0.500 47 V N 0.909 120.719 119.914 -0.173 0.000 2.459 47 V HA 0.342 4.356 4.120 -0.176 0.000 0.295 47 V C -2.177 173.840 176.094 -0.128 0.000 1.029 47 V CA -3.704 58.495 62.300 -0.169 0.000 0.874 47 V CB 2.386 34.075 31.823 -0.225 0.000 0.985 47 V HN -0.714 7.364 8.190 -0.186 0.000 0.438 48 P HA 0.081 4.644 4.420 -0.069 -0.184 0.272 48 P C 0.053 177.385 177.300 0.053 0.000 1.223 48 P CA -0.699 62.360 63.100 -0.068 0.000 0.784 48 P CB 0.523 32.133 31.700 -0.150 0.000 0.923 49 Q N 1.043 120.870 119.800 0.044 0.000 2.508 49 Q HA -0.311 4.056 4.340 0.046 0.000 0.214 49 Q C 0.870 176.937 176.000 0.112 0.000 0.979 49 Q CA 2.380 58.219 55.803 0.060 0.000 0.911 49 Q CB -0.328 28.429 28.738 0.032 0.000 0.969 49 Q HN 0.191 8.639 8.270 0.016 -0.169 0.504 50 S N -3.640 112.182 115.700 0.203 0.000 2.548 50 S HA -0.039 4.505 4.470 0.122 0.000 0.215 50 S C -0.011 174.765 174.600 0.293 0.000 0.976 50 S CA 0.555 58.901 58.200 0.243 0.000 0.908 50 S CB -0.024 63.354 63.200 0.296 0.000 0.781 50 S HN -0.270 8.077 8.310 0.208 0.087 0.519 51 F N -0.950 119.006 119.950 0.011 0.000 2.711 51 F HA 0.272 4.819 4.527 0.033 0.000 0.296 51 F C -0.958 174.872 175.800 0.050 0.000 1.096 51 F CA 0.327 58.345 58.000 0.030 0.000 1.280 51 F CB 1.875 40.894 39.000 0.031 0.000 1.060 51 F HN -0.032 8.345 8.300 0.444 0.190 0.608 52 Q N -1.336 118.589 119.800 0.207 0.000 2.259 52 Q HA 0.086 4.643 4.340 0.180 -0.110 0.246 52 Q C -0.885 175.174 176.000 0.098 0.000 0.920 52 Q CA -0.719 55.159 55.803 0.124 0.000 0.895 52 Q CB 1.770 30.517 28.738 0.015 0.000 1.220 52 Q HN -0.326 8.067 8.270 0.204 0.000 0.439 53 K N 2.487 122.949 120.400 0.104 0.000 2.579 53 K HA 0.252 4.610 4.320 0.063 0.000 0.250 53 K C -1.910 174.739 176.600 0.082 0.000 0.952 53 K CA -1.111 55.223 56.287 0.078 0.000 0.857 53 K CB 2.306 34.846 32.500 0.067 0.000 1.123 53 K HN 0.188 8.440 8.250 0.140 0.082 0.433 54 L N 6.259 127.525 121.223 0.070 0.000 2.397 54 L HA 0.254 4.764 4.340 0.092 -0.115 0.271 54 L C -0.531 176.394 176.870 0.090 0.000 1.148 54 L CA 0.002 54.891 54.840 0.081 0.000 0.825 54 L CB 0.413 42.513 42.059 0.067 0.000 1.117 54 L HN 0.626 8.891 8.230 0.058 0.000 0.456 55 I N 0.175 120.813 120.570 0.115 0.000 2.586 55 I HA 0.263 4.720 4.170 0.113 -0.220 0.288 55 I C -2.351 173.868 176.117 0.169 0.000 1.147 55 I CA -0.558 60.811 61.300 0.115 0.000 1.047 55 I CB 3.046 41.086 38.000 0.067 0.000 1.244 55 I HN 0.563 8.849 8.210 0.127 0.000 0.429 56 F N 7.282 127.243 119.950 0.019 0.000 2.562 56 F HA 0.432 4.970 4.527 0.019 0.000 0.319 56 F C -0.643 175.165 175.800 0.013 0.000 1.154 56 F CA -0.888 57.122 58.000 0.017 0.000 0.931 56 F CB 3.755 42.765 39.000 0.016 0.000 1.198 56 F HN 0.885 9.215 8.300 0.228 0.107 0.444 57 K N 6.629 126.831 120.400 -0.330 0.000 3.129 57 K HA -0.339 3.831 4.320 -0.249 0.000 0.273 57 K C -0.095 176.485 176.600 -0.033 0.000 1.123 57 K CA 0.603 56.794 56.287 -0.160 0.000 0.800 57 K CB -1.861 30.659 32.500 0.033 0.000 1.238 57 K HN 0.999 8.859 8.250 -0.651 0.000 0.492 58 G N -4.230 104.550 108.800 -0.034 0.000 2.148 58 G HA2 -0.398 3.557 3.960 -0.009 0.000 0.254 58 G HA3 -0.398 3.557 3.960 -0.008 0.000 0.254 58 G C -1.535 173.382 174.900 0.029 0.000 0.981 58 G CA -0.136 44.962 45.100 -0.003 0.000 0.670 58 G HN 0.149 8.378 8.290 -0.067 0.021 0.528 59 K N 1.136 121.574 120.400 0.063 0.000 2.358 59 K HA 0.313 4.664 4.320 0.052 0.000 0.260 59 K C -1.209 175.440 176.600 0.083 0.000 0.956 59 K CA -1.887 54.445 56.287 0.074 0.000 0.834 59 K CB 1.833 34.389 32.500 0.094 0.000 1.102 59 K HN -0.563 7.550 8.250 0.079 0.184 0.431 60 S N 7.504 123.239 115.700 0.058 0.000 2.437 60 S HA 0.087 4.789 4.470 0.066 -0.193 0.304 60 S C -0.092 174.541 174.600 0.054 0.000 1.167 60 S CA -0.126 58.107 58.200 0.056 0.000 1.106 60 S CB -0.284 62.940 63.200 0.039 0.000 1.099 60 S HN 0.516 8.853 8.310 0.046 0.000 0.524 61 L N 5.744 127.006 121.223 0.065 0.000 2.638 61 L HA -0.109 4.255 4.340 0.039 0.000 0.273 61 L C -0.300 176.589 176.870 0.032 0.000 1.147 61 L CA 0.507 55.374 54.840 0.046 0.000 0.941 61 L CB -1.222 40.865 42.059 0.047 0.000 1.251 61 L HN 0.021 8.212 8.230 0.084 0.090 0.479 62 K N 0.069 120.483 120.400 0.023 0.000 2.564 62 K HA 0.144 4.475 4.320 0.019 0.000 0.205 62 K C -1.108 175.498 176.600 0.010 0.000 1.053 62 K CA -0.358 55.939 56.287 0.017 0.000 1.072 62 K CB 0.234 32.744 32.500 0.017 0.000 0.822 62 K HN 0.107 8.369 8.250 0.021 0.000 0.497 63 E N -1.300 118.903 120.200 0.005 0.000 2.191 63 E HA 0.150 4.500 4.350 0.000 0.000 0.263 63 E C -1.408 175.188 176.600 -0.006 0.000 0.881 63 E CA -1.079 55.320 56.400 -0.001 0.000 0.757 63 E CB 1.370 31.068 29.700 -0.004 0.000 1.147 63 E HN -0.509 7.790 8.360 0.007 0.065 0.414 64 M N 1.279 120.875 119.600 -0.007 0.000 2.429 64 M HA -0.030 4.485 4.480 -0.013 -0.042 0.265 64 M C 1.565 177.856 176.300 -0.015 0.000 1.120 64 M CA 1.909 57.202 55.300 -0.011 0.000 1.173 64 M CB 1.188 33.783 32.600 -0.008 0.000 1.343 64 M HN 0.377 8.664 8.290 -0.004 0.000 0.464 65 E N -0.611 119.582 120.200 -0.012 0.000 2.401 65 E HA -0.184 4.158 4.350 -0.014 0.000 0.199 65 E C -0.731 175.859 176.600 -0.016 0.000 1.023 65 E CA 1.567 57.959 56.400 -0.013 0.000 0.859 65 E CB -1.240 28.454 29.700 -0.009 0.000 0.780 65 E HN 0.041 8.396 8.360 -0.009 0.000 0.523 66 T N 4.014 118.557 114.554 -0.018 0.000 2.869 66 T HA 0.215 4.553 4.350 -0.020 0.000 0.295 66 T C -2.174 172.507 174.700 -0.032 0.000 0.987 66 T CA -1.859 60.228 62.100 -0.023 0.000 1.109 66 T CB 0.128 68.982 68.868 -0.022 0.000 0.932 66 T HN -0.463 7.698 8.240 -0.016 0.070 0.518 67 P HA 0.104 4.502 4.420 -0.038 0.000 0.271 67 P C 0.339 177.603 177.300 -0.061 0.000 1.220 67 P CA -0.333 62.742 63.100 -0.041 0.000 0.768 67 P CB 0.669 32.348 31.700 -0.034 0.000 0.848 68 L N 3.314 124.495 121.223 -0.070 0.000 2.261 68 L HA -0.394 3.872 4.340 -0.124 0.000 0.216 68 L C 1.606 178.398 176.870 -0.131 0.000 1.114 68 L CA 3.219 57.995 54.840 -0.107 0.000 0.777 68 L CB -0.767 41.237 42.059 -0.092 0.000 0.910 68 L HN 0.085 8.281 8.230 -0.057 0.000 0.440 69 S N -2.389 113.258 115.700 -0.089 0.000 2.387 69 S HA -0.255 4.354 4.470 -0.092 -0.194 0.226 69 S C 1.528 176.079 174.600 -0.081 0.000 1.026 69 S CA 2.620 60.773 58.200 -0.079 0.000 0.972 69 S CB -0.520 62.652 63.200 -0.047 0.000 0.814 69 S HN -0.037 8.188 8.310 -0.068 0.044 0.477 70 A N 1.598 124.376 122.820 -0.070 0.000 1.877 70 A HA -0.158 4.138 4.320 -0.041 0.000 0.216 70 A C 1.952 179.493 177.584 -0.073 0.000 1.186 70 A CA 2.381 54.385 52.037 -0.055 0.000 0.620 70 A CB -0.599 18.377 19.000 -0.040 0.000 0.822 70 A HN -0.419 7.582 8.150 -0.065 0.110 0.443 71 L N -5.141 116.013 121.223 -0.114 0.000 2.265 71 L HA -0.246 4.049 4.340 -0.074 0.000 0.215 71 L C 0.824 177.552 176.870 -0.237 0.000 1.117 71 L CA 0.928 55.678 54.840 -0.150 0.000 0.782 71 L CB 0.189 42.131 42.059 -0.195 0.000 0.914 71 L HN -0.786 7.374 8.230 -0.117 0.000 0.441 72 G N -3.602 105.042 108.800 -0.259 0.000 2.192 72 G HA2 -0.264 3.634 3.960 -0.103 0.000 0.193 72 G HA3 -0.264 3.603 3.960 -0.156 0.000 0.193 72 G C -0.485 174.177 174.900 -0.397 0.000 0.999 72 G CA -0.720 44.238 45.100 -0.236 0.000 0.659 72 G HN -0.735 7.267 8.290 -0.209 0.162 0.503 73 I N 1.374 121.604 120.570 -0.568 0.000 2.575 73 I HA -0.056 3.836 4.170 -0.462 0.000 0.285 73 I C -2.019 173.998 176.117 -0.167 0.000 1.085 73 I CA 0.460 61.495 61.300 -0.443 0.000 1.403 73 I CB 0.750 38.500 38.000 -0.417 0.000 1.409 73 I HN -0.306 7.527 8.210 -0.535 0.056 0.557 74 Q N 3.023 122.783 119.800 -0.066 0.000 2.527 74 Q HA 0.131 4.454 4.340 -0.028 0.000 0.280 74 Q C -1.861 174.149 176.000 0.018 0.000 0.977 74 Q CA -1.361 54.430 55.803 -0.019 0.000 0.837 74 Q CB 3.423 32.154 28.738 -0.011 0.000 1.454 74 Q HN -0.524 7.726 8.270 -0.033 0.000 0.387 75 D N 1.411 121.825 120.400 0.023 0.000 2.819 75 D HA -0.358 4.380 4.640 0.047 -0.070 0.236 75 D C 0.207 176.530 176.300 0.038 0.000 1.181 75 D CA 1.385 55.407 54.000 0.036 0.000 0.855 75 D CB -1.739 39.080 40.800 0.032 0.000 1.146 75 D HN 0.179 8.558 8.370 0.016 0.000 0.540 76 G N 2.330 111.159 108.800 0.048 0.000 2.309 76 G HA2 -0.420 3.567 3.960 0.045 0.000 0.183 76 G HA3 -0.420 3.564 3.960 0.041 0.000 0.183 76 G C -1.146 173.796 174.900 0.070 0.000 1.063 76 G CA -0.314 44.816 45.100 0.049 0.000 0.768 76 G HN 0.518 8.734 8.290 0.054 0.106 0.490 77 C N -1.991 117.364 119.300 0.093 0.000 3.108 77 C HA 0.363 4.902 4.460 0.131 0.000 0.321 77 C C -1.398 173.679 174.990 0.145 0.000 1.357 77 C CA -1.529 57.577 59.018 0.146 0.000 1.562 77 C CB 3.981 31.854 27.740 0.222 0.000 2.003 77 C HN -0.470 7.811 8.230 0.084 0.000 0.460 78 R N 0.323 120.924 120.500 0.168 0.000 2.451 78 R HA 0.308 4.842 4.340 0.113 -0.126 0.307 78 R C -1.079 175.312 176.300 0.153 0.000 0.965 78 R CA -0.595 55.576 56.100 0.117 0.000 0.865 78 R CB 1.298 31.624 30.300 0.044 0.000 1.174 78 R HN 0.166 8.555 8.270 0.199 0.000 0.455 79 V N 4.515 124.540 119.914 0.184 0.000 2.532 79 V HA 0.190 4.488 4.120 0.296 0.000 0.295 79 V C -1.695 174.475 176.094 0.128 0.000 1.041 79 V CA -1.105 61.330 62.300 0.225 0.000 0.926 79 V CB 2.541 34.509 31.823 0.241 0.000 0.992 79 V HN 0.852 9.135 8.190 0.155 0.000 0.457 80 M N 6.254 125.916 119.600 0.103 0.000 2.157 80 M HA 0.195 4.722 4.480 0.078 0.000 0.354 80 M C -2.721 173.643 176.300 0.107 0.000 1.170 80 M CA -0.367 54.980 55.300 0.079 0.000 1.060 80 M CB 1.962 34.582 32.600 0.033 0.000 1.615 80 M HN 0.091 8.450 8.290 0.115 0.000 0.460 81 L N 6.899 128.202 121.223 0.133 0.000 2.356 81 L HA 0.788 5.428 4.340 0.136 -0.218 0.277 81 L C -2.280 174.724 176.870 0.224 0.000 0.996 81 L CA -1.599 53.344 54.840 0.171 0.000 0.822 81 L CB 3.769 45.934 42.059 0.178 0.000 1.256 81 L HN 0.849 9.065 8.230 0.137 0.096 0.413 82 I N 5.996 126.678 120.570 0.187 0.000 2.362 82 I HA 0.229 4.464 4.170 0.108 0.000 0.289 82 I C -1.410 174.832 176.117 0.208 0.000 0.994 82 I CA -0.752 60.637 61.300 0.148 0.000 1.158 82 I CB 1.255 39.299 38.000 0.073 0.000 1.315 82 I HN 0.745 8.924 8.210 0.150 0.122 0.451 83 G N 4.471 113.409 108.800 0.230 0.000 2.428 83 G HA2 0.029 4.157 3.960 0.207 0.000 0.304 83 G HA3 0.029 4.382 3.960 0.542 -0.067 0.304 83 G C -2.375 172.692 174.900 0.279 0.000 1.303 83 G CA 0.046 45.364 45.100 0.363 0.000 0.825 83 G HN -0.065 8.243 8.290 0.031 0.000 0.484 84 K N 0.805 121.424 120.400 0.366 0.000 2.358 84 K HA 0.186 4.568 4.320 0.103 0.000 0.260 84 K C -1.110 175.699 176.600 0.348 0.000 0.956 84 K CA -1.637 54.804 56.287 0.256 0.000 0.834 84 K CB 1.301 33.937 32.500 0.227 0.000 1.102 84 K HN 0.122 8.628 8.250 0.425 0.000 0.431 85 K N 3.754 124.349 120.400 0.325 0.000 2.118 85 K HA -0.048 4.401 4.320 0.215 0.000 0.264 85 K C -0.498 176.162 176.600 0.101 0.000 1.000 85 K CA -0.605 55.827 56.287 0.243 0.000 0.929 85 K CB 1.226 33.877 32.500 0.253 0.000 1.021 85 K HN 0.349 8.715 8.250 0.193 0.000 0.463 86 N N 3.390 122.113 118.700 0.037 0.000 2.380 86 N HA -0.205 4.539 4.740 0.006 0.000 0.292 86 N C -0.676 174.846 175.510 0.021 0.000 1.302 86 N CA 1.034 54.089 53.050 0.007 0.000 1.007 86 N CB -1.166 37.304 38.487 -0.027 0.000 1.408 86 N HN 0.310 8.699 8.380 0.016 0.000 0.487 87 S N 5.326 121.044 115.700 0.031 0.000 2.541 87 S HA 0.225 4.708 4.470 0.022 0.000 0.280 87 S C -0.891 173.724 174.600 0.024 0.000 1.112 87 S CA -0.194 58.023 58.200 0.028 0.000 0.925 87 S CB 2.735 65.955 63.200 0.034 0.000 1.067 87 S HN -0.285 8.048 8.310 0.039 0.000 0.479 88 G N 0.793 109.604 108.800 0.018 0.000 2.712 88 G HA2 -0.143 3.826 3.960 0.015 0.000 0.686 88 G HA3 -0.143 3.829 3.960 0.019 0.000 0.686 88 G C -2.620 172.288 174.900 0.013 0.000 1.181 88 G CA -1.039 44.070 45.100 0.016 0.000 0.762 88 G HN 0.123 8.423 8.290 0.017 0.000 0.641 89 P HA 0.040 4.464 4.420 0.006 0.000 0.269 89 P C -1.015 176.290 177.300 0.009 0.000 1.263 89 P CA -0.064 63.041 63.100 0.008 0.000 0.813 89 P CB 0.003 31.708 31.700 0.007 0.000 0.868 90 S N 3.545 119.249 115.700 0.008 0.000 2.437 90 S HA 0.283 4.760 4.470 0.012 0.000 0.305 90 S C -0.002 174.601 174.600 0.005 0.000 1.109 90 S CA -0.402 57.803 58.200 0.009 0.000 1.099 90 S CB 1.348 64.553 63.200 0.009 0.000 1.004 90 S HN 0.046 8.360 8.310 0.005 0.000 0.475 91 S N 4.307 120.012 115.700 0.007 0.000 2.620 91 S HA 0.061 4.533 4.470 0.003 0.000 0.234 91 S C 0.076 174.679 174.600 0.005 0.000 1.064 91 S CA 0.346 58.549 58.200 0.005 0.000 0.920 91 S CB 0.674 63.877 63.200 0.006 0.000 0.826 91 S HN 0.646 8.962 8.310 0.010 0.000 0.557 92 G N 0.000 108.805 108.800 0.009 0.000 5.446 92 G HA2 0.000 nan 3.960 nan 0.000 0.244 92 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 92 G CA 0.000 45.106 45.100 0.010 0.000 0.502 92 G HN 0.000 8.296 8.290 0.010 0.000 0.925