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 1wwt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDSK PIKVTLPDGK QVDAESWKTT PYQIACGISQ GLADNTVIAK DATA SEQUENCE VNNVVWDLDR PLEEDCTLEL LKFEDEEAQA VYSGPSSG 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 3.974 3.960 0.023 0.000 0.244 1 G C 0.000 174.912 174.900 0.020 0.000 0.946 1 G CA 0.000 45.112 45.100 0.020 0.000 0.502 2 S N 1.171 116.883 115.700 0.019 0.000 2.422 2 S HA 0.016 4.493 4.470 0.011 0.000 0.283 2 S C -0.030 174.585 174.600 0.024 0.000 1.163 2 S CA -0.179 58.030 58.200 0.016 0.000 1.054 2 S CB 0.751 63.957 63.200 0.010 0.000 0.967 2 S HN -0.008 8.314 8.310 0.020 0.000 0.499 3 S N 6.215 121.929 115.700 0.022 0.000 2.811 3 S HA -0.154 4.346 4.470 0.049 0.000 0.325 3 S C 0.435 175.057 174.600 0.036 0.000 1.224 3 S CA -0.235 57.986 58.200 0.034 0.000 1.125 3 S CB 0.746 63.960 63.200 0.024 0.000 0.867 3 S HN 0.193 8.512 8.310 0.015 0.000 0.512 4 G N 4.052 112.898 108.800 0.076 0.000 2.248 4 G HA2 -0.100 3.895 3.960 0.059 0.000 0.260 4 G HA3 -0.100 3.964 3.960 0.174 0.000 0.260 4 G C -1.088 173.839 174.900 0.046 0.000 1.214 4 G CA 0.163 45.321 45.100 0.098 0.000 0.979 4 G HN 0.112 8.459 8.290 0.095 0.000 0.454 5 S N 3.717 119.355 115.700 -0.103 0.000 2.721 5 S HA 0.080 4.302 4.470 -0.413 0.000 0.264 5 S C -0.779 173.539 174.600 -0.470 0.000 1.161 5 S CA -0.709 57.308 58.200 -0.305 0.000 1.113 5 S CB 1.685 64.773 63.200 -0.187 0.000 1.079 5 S HN -0.156 8.102 8.310 -0.086 0.000 0.479 6 S N 4.407 119.518 115.700 -0.981 0.000 3.407 6 S HA -0.251 3.366 4.470 -1.421 0.000 0.394 6 S C -0.418 173.960 174.600 -0.370 0.000 0.801 6 S CA 1.111 58.787 58.200 -0.874 0.000 1.347 6 S CB -0.067 62.775 63.200 -0.598 0.000 1.257 6 S HN 0.233 7.521 8.310 -1.703 0.000 0.618 7 G N 2.460 111.127 108.800 -0.222 0.000 4.160 7 G HA2 0.118 4.032 3.960 -0.077 0.000 0.341 7 G HA3 0.118 4.064 3.960 -0.024 0.000 0.341 7 G C -1.352 173.556 174.900 0.014 0.000 1.510 7 G CA -0.511 44.551 45.100 -0.062 0.000 1.011 7 G HN 0.068 8.233 8.290 -0.208 0.000 0.491 8 D N 2.992 123.393 120.400 0.003 0.000 4.288 8 D HA -0.246 4.412 4.640 0.030 0.000 0.234 8 D C -0.205 176.156 176.300 0.102 0.000 1.054 8 D CA 0.633 54.658 54.000 0.042 0.000 1.227 8 D CB 0.252 41.073 40.800 0.034 0.000 0.788 8 D HN -0.063 8.286 8.370 -0.035 0.000 0.393 9 S N 0.948 116.728 115.700 0.134 0.000 2.586 9 S HA -0.204 4.463 4.470 0.328 0.000 0.256 9 S C -0.251 174.424 174.600 0.125 0.000 1.392 9 S CA 1.176 59.494 58.200 0.196 0.000 0.983 9 S CB 1.097 64.402 63.200 0.175 0.000 0.897 9 S HN -0.042 8.332 8.310 0.106 0.000 0.566 10 K N -2.910 117.554 120.400 0.106 0.000 2.597 10 K HA 0.457 4.809 4.320 0.052 0.000 0.282 10 K C -3.135 173.484 176.600 0.032 0.000 0.975 10 K CA -2.305 54.018 56.287 0.061 0.000 0.867 10 K CB 0.433 32.968 32.500 0.059 0.000 1.465 10 K HN -0.124 8.195 8.250 0.115 0.000 0.417 11 P HA 0.159 4.714 4.420 -0.001 -0.136 0.275 11 P C -0.843 176.449 177.300 -0.015 0.000 1.276 11 P CA -0.257 62.843 63.100 0.001 0.000 0.782 11 P CB -0.457 31.244 31.700 0.002 0.000 0.851 12 I N -1.459 119.091 120.570 -0.033 0.000 3.076 12 I HA 0.446 4.589 4.170 -0.046 0.000 0.313 12 I C -1.915 174.167 176.117 -0.059 0.000 1.053 12 I CA -2.179 59.088 61.300 -0.056 0.000 1.048 12 I CB 2.592 40.537 38.000 -0.091 0.000 1.264 12 I HN 0.631 8.693 8.210 -0.035 0.126 0.498 13 K N 1.544 121.903 120.400 -0.070 0.000 2.324 13 K HA 0.469 4.874 4.320 -0.057 -0.119 0.253 13 K C -1.840 174.709 176.600 -0.086 0.000 0.932 13 K CA -0.960 55.288 56.287 -0.065 0.000 0.799 13 K CB 3.162 35.632 32.500 -0.050 0.000 1.154 13 K HN 0.145 8.348 8.250 -0.078 0.000 0.425 14 V N 7.518 127.383 119.914 -0.081 0.000 2.443 14 V HA 0.767 5.073 4.120 -0.113 -0.254 0.293 14 V C -0.568 175.483 176.094 -0.071 0.000 1.021 14 V CA -2.038 60.205 62.300 -0.095 0.000 0.848 14 V CB 2.172 33.931 31.823 -0.107 0.000 0.998 14 V HN 0.568 8.719 8.190 -0.066 0.000 0.424 15 T N 10.048 124.560 114.554 -0.070 0.000 2.780 15 T HA 0.188 4.616 4.350 -0.045 -0.105 0.294 15 T C -0.222 174.449 174.700 -0.048 0.000 0.949 15 T CA 1.125 63.194 62.100 -0.052 0.000 1.074 15 T CB 0.721 69.560 68.868 -0.048 0.000 0.910 15 T HN -0.113 8.079 8.240 -0.081 0.000 0.501 16 L N 5.777 126.977 121.223 -0.038 0.000 2.479 16 L HA 0.022 4.342 4.340 -0.034 0.000 0.270 16 L C 0.155 177.009 176.870 -0.026 0.000 1.236 16 L CA -0.583 54.238 54.840 -0.031 0.000 0.823 16 L CB -0.903 41.140 42.059 -0.026 0.000 1.098 16 L HN 0.847 8.938 8.230 -0.035 0.118 0.500 17 P HA 0.046 4.457 4.420 -0.016 0.000 0.245 17 P C -1.076 176.217 177.300 -0.011 0.000 1.212 17 P CA 1.189 64.281 63.100 -0.014 0.000 0.774 17 P CB -0.250 31.447 31.700 -0.006 0.000 0.999 18 D N -3.802 116.590 120.400 -0.013 0.000 2.407 18 D HA 0.016 4.651 4.640 -0.008 0.000 0.208 18 D C 0.773 177.066 176.300 -0.012 0.000 1.083 18 D CA 0.306 54.300 54.000 -0.011 0.000 0.844 18 D CB 0.755 41.548 40.800 -0.011 0.000 0.967 18 D HN -0.252 8.020 8.370 -0.016 0.088 0.506 19 G N 0.052 108.842 108.800 -0.016 0.000 2.391 19 G HA2 -0.326 3.623 3.960 -0.018 0.000 0.204 19 G HA3 -0.326 3.625 3.960 -0.014 0.000 0.204 19 G C -0.784 174.105 174.900 -0.019 0.000 1.012 19 G CA -0.287 44.803 45.100 -0.017 0.000 0.651 19 G HN -0.508 7.602 8.290 -0.018 0.168 0.494 20 K N 0.766 121.155 120.400 -0.019 0.000 2.402 20 K HA -0.098 4.211 4.320 -0.018 0.000 0.265 20 K C -1.056 175.529 176.600 -0.025 0.000 0.978 20 K CA 0.881 57.156 56.287 -0.020 0.000 0.913 20 K CB 0.443 32.932 32.500 -0.019 0.000 0.954 20 K HN -0.177 7.998 8.250 -0.017 0.064 0.511 21 Q N -0.114 119.671 119.800 -0.025 0.000 2.377 21 Q HA 0.276 4.595 4.340 -0.034 0.000 0.271 21 Q C -0.816 175.166 176.000 -0.029 0.000 1.077 21 Q CA -1.012 54.773 55.803 -0.030 0.000 0.820 21 Q CB 2.977 31.698 28.738 -0.028 0.000 1.347 21 Q HN 0.248 8.505 8.270 -0.022 0.000 0.444 22 V N 0.133 120.026 119.914 -0.035 0.000 3.160 22 V HA 0.375 4.478 4.120 -0.028 0.000 0.310 22 V C -1.683 174.389 176.094 -0.036 0.000 1.181 22 V CA -2.103 60.177 62.300 -0.033 0.000 1.047 22 V CB 4.582 36.384 31.823 -0.034 0.000 1.068 22 V HN 0.529 8.595 8.190 -0.041 0.100 0.441 23 D N 1.053 121.434 120.400 -0.031 0.000 2.217 23 D HA 0.334 4.953 4.640 -0.035 0.000 0.243 23 D C -1.258 175.023 176.300 -0.032 0.000 1.054 23 D CA -0.478 53.504 54.000 -0.030 0.000 0.838 23 D CB 1.887 42.675 40.800 -0.021 0.000 1.162 23 D HN 0.042 8.396 8.370 -0.026 0.000 0.472 24 A N 2.939 125.735 122.820 -0.040 0.000 2.552 24 A HA 0.351 4.654 4.320 -0.028 0.000 0.288 24 A C -2.653 174.909 177.584 -0.037 0.000 1.193 24 A CA -1.266 50.746 52.037 -0.042 0.000 0.713 24 A CB 3.392 22.352 19.000 -0.067 0.000 1.305 24 A HN 0.768 8.779 8.150 -0.044 0.113 0.424 25 E N -2.392 117.788 120.200 -0.032 0.000 2.292 25 E HA 0.667 5.254 4.350 -0.018 -0.248 0.272 25 E C -0.621 175.958 176.600 -0.036 0.000 0.881 25 E CA -1.781 54.611 56.400 -0.014 0.000 0.754 25 E CB 4.491 34.204 29.700 0.022 0.000 1.201 25 E HN 0.231 8.571 8.360 -0.033 0.000 0.425 26 S N 3.091 118.765 115.700 -0.043 0.000 2.525 26 S HA -0.133 4.142 4.470 -0.324 0.000 0.285 26 S C 0.600 175.222 174.600 0.038 0.000 1.283 26 S CA 1.203 59.308 58.200 -0.158 0.000 1.072 26 S CB -0.029 63.118 63.200 -0.088 0.000 0.867 26 S HN 0.630 8.934 8.310 -0.011 0.000 0.492 27 W N 1.512 122.850 121.300 0.064 0.000 5.121 27 W HA -0.352 4.363 4.660 0.091 0.000 0.372 27 W C -1.265 175.285 176.519 0.052 0.000 1.394 27 W CA 1.447 58.833 57.345 0.069 0.000 0.885 27 W CB -3.321 26.174 29.460 0.059 0.000 2.520 27 W HN 0.261 8.107 8.180 -0.557 0.000 1.455 28 K N -4.559 115.930 120.400 0.148 0.000 2.890 28 K HA 0.187 4.585 4.320 0.130 0.000 0.202 28 K C -0.161 176.483 176.600 0.073 0.000 1.592 28 K CA 0.114 56.466 56.287 0.109 0.000 1.197 28 K CB 2.685 35.236 32.500 0.086 0.000 1.913 28 K HN -0.256 8.027 8.250 0.061 0.003 0.550 29 T N 1.688 116.263 114.554 0.035 0.000 2.925 29 T HA 0.235 4.613 4.350 0.047 0.000 0.285 29 T C -1.482 173.232 174.700 0.023 0.000 1.021 29 T CA 0.119 62.235 62.100 0.026 0.000 1.042 29 T CB 2.000 70.868 68.868 0.000 0.000 1.037 29 T HN 0.217 8.462 8.240 0.008 0.000 0.481 30 T N -0.515 114.072 114.554 0.055 0.000 2.910 30 T HA 0.532 4.919 4.350 0.062 0.000 0.287 30 T C -1.360 173.384 174.700 0.075 0.000 1.050 30 T CA -3.439 58.712 62.100 0.086 0.000 1.011 30 T CB 1.451 70.407 68.868 0.148 0.000 1.195 30 T HN 0.061 8.340 8.240 0.065 0.000 0.540 31 P HA 0.077 4.515 4.420 0.028 0.000 0.225 31 P C 0.729 178.117 177.300 0.146 0.000 1.156 31 P CA 1.735 64.887 63.100 0.087 0.000 0.787 31 P CB 0.060 31.818 31.700 0.096 0.000 0.802 32 Y N -0.065 120.254 120.300 0.032 0.000 2.263 32 Y HA -0.363 4.198 4.550 0.018 0.000 0.292 32 Y C 1.598 177.503 175.900 0.010 0.000 1.130 32 Y CA 3.150 61.263 58.100 0.022 0.000 1.179 32 Y CB 0.222 38.699 38.460 0.029 0.000 0.998 32 Y HN -0.504 7.931 8.280 0.309 0.030 0.532 33 Q N -0.380 119.470 119.800 0.083 0.000 2.020 33 Q HA -0.319 3.986 4.340 -0.057 0.000 0.198 33 Q C 2.396 178.374 176.000 -0.036 0.000 0.974 33 Q CA 3.435 59.237 55.803 -0.001 0.000 0.829 33 Q CB 0.185 28.948 28.738 0.042 0.000 0.894 33 Q HN -0.625 7.738 8.270 0.154 0.000 0.433 34 I N -0.805 119.757 120.570 -0.013 0.000 2.143 34 I HA -0.614 3.540 4.170 -0.027 0.000 0.245 34 I C 2.041 178.131 176.117 -0.044 0.000 1.068 34 I CA 4.058 65.342 61.300 -0.027 0.000 1.326 34 I CB -0.522 37.462 38.000 -0.025 0.000 1.028 34 I HN -0.471 7.746 8.210 0.011 0.000 0.412 35 A N -1.600 121.187 122.820 -0.055 0.000 1.855 35 A HA -0.233 4.055 4.320 -0.054 0.000 0.215 35 A C 2.437 179.954 177.584 -0.111 0.000 1.191 35 A CA 2.880 54.872 52.037 -0.075 0.000 0.613 35 A CB -0.645 18.312 19.000 -0.072 0.000 0.829 35 A HN -0.526 7.606 8.150 -0.041 -0.006 0.442 36 C N -0.802 118.391 119.300 -0.178 0.000 2.375 36 C HA -0.391 3.941 4.460 -0.213 0.000 0.274 36 C C 2.818 177.743 174.990 -0.107 0.000 1.190 36 C CA 4.335 63.239 59.018 -0.190 0.000 1.775 36 C CB -1.285 26.311 27.740 -0.240 0.000 2.067 36 C HN -0.059 7.930 8.230 -0.220 0.109 0.463 37 G N -1.476 107.277 108.800 -0.079 0.000 2.556 37 G HA2 -0.338 3.595 3.960 -0.045 0.000 0.220 37 G HA3 -0.338 3.596 3.960 -0.043 0.000 0.220 37 G C -0.124 174.748 174.900 -0.048 0.000 1.156 37 G CA 1.265 46.334 45.100 -0.052 0.000 0.766 37 G HN 0.180 8.315 8.290 -0.078 0.108 0.583 38 I N -0.302 120.237 120.570 -0.051 0.000 3.246 38 I HA -0.302 3.847 4.170 -0.034 0.000 0.280 38 I C -0.305 175.785 176.117 -0.044 0.000 1.239 38 I CA 0.353 61.628 61.300 -0.042 0.000 1.336 38 I CB 0.400 38.376 38.000 -0.040 0.000 1.383 38 I HN -0.359 7.724 8.210 -0.056 0.093 0.617 39 S N 1.212 116.891 115.700 -0.035 0.000 2.931 39 S HA -0.285 4.167 4.470 -0.031 0.000 0.342 39 S C 0.589 175.164 174.600 -0.041 0.000 1.220 39 S CA 1.183 59.364 58.200 -0.033 0.000 1.045 39 S CB -0.057 63.128 63.200 -0.025 0.000 0.758 39 S HN -0.068 8.224 8.310 -0.030 0.000 0.508 40 Q N 6.004 125.779 119.800 -0.042 0.000 2.320 40 Q HA -0.343 3.957 4.340 -0.067 0.000 0.311 40 Q C 0.942 176.916 176.000 -0.044 0.000 1.083 40 Q CA 2.123 57.896 55.803 -0.050 0.000 1.001 40 Q CB 0.048 28.761 28.738 -0.042 0.000 1.074 40 Q HN 0.435 8.682 8.270 -0.037 0.000 0.379 41 G N 3.255 112.023 108.800 -0.053 0.000 2.797 41 G HA2 -0.338 3.600 3.960 -0.037 0.000 0.195 41 G HA3 -0.338 3.604 3.960 -0.031 0.000 0.195 41 G C -0.468 174.407 174.900 -0.041 0.000 1.026 41 G CA -0.384 44.692 45.100 -0.040 0.000 0.759 41 G HN 0.091 8.338 8.290 -0.072 0.000 0.475 42 L N 1.582 122.777 121.223 -0.046 0.000 1.970 42 L HA -0.297 4.028 4.340 -0.025 0.000 0.212 42 L C 1.497 178.339 176.870 -0.048 0.000 1.071 42 L CA 3.925 58.741 54.840 -0.040 0.000 0.751 42 L CB 0.051 42.085 42.059 -0.041 0.000 0.889 42 L HN -0.310 7.891 8.230 -0.050 0.000 0.432 43 A N -3.562 119.201 122.820 -0.094 0.000 2.019 43 A HA -0.304 3.968 4.320 -0.080 0.000 0.219 43 A C 1.280 178.813 177.584 -0.085 0.000 1.164 43 A CA 2.433 54.388 52.037 -0.137 0.000 0.644 43 A CB -0.832 17.970 19.000 -0.331 0.000 0.805 43 A HN 0.069 8.151 8.150 -0.113 0.000 0.449 44 D N -4.426 115.932 120.400 -0.071 0.000 2.178 44 D HA -0.244 4.380 4.640 -0.027 0.000 0.201 44 D C 0.241 176.542 176.300 0.002 0.000 0.980 44 D CA 2.341 56.323 54.000 -0.031 0.000 0.842 44 D CB 0.152 40.934 40.800 -0.030 0.000 0.948 44 D HN 0.178 8.360 8.370 -0.079 0.140 0.472 45 N N -1.111 117.590 118.700 0.003 0.000 3.271 45 N HA 0.105 4.862 4.740 0.028 0.000 0.303 45 N C -1.405 174.131 175.510 0.043 0.000 1.415 45 N CA -0.893 52.170 53.050 0.023 0.000 1.159 45 N CB -0.844 37.652 38.487 0.015 0.000 1.432 45 N HN -0.403 7.843 8.380 -0.011 0.127 0.521 46 T N -0.477 114.114 114.554 0.062 0.000 2.864 46 T HA 0.485 5.014 4.350 0.082 -0.130 0.289 46 T C -1.247 173.518 174.700 0.109 0.000 1.082 46 T CA -1.680 60.472 62.100 0.087 0.000 1.009 46 T CB 3.170 72.095 68.868 0.094 0.000 1.234 46 T HN -0.809 7.415 8.240 0.061 0.053 0.526 47 V N -2.103 117.880 119.914 0.115 0.000 4.771 47 V HA 0.325 4.518 4.120 0.122 0.000 0.148 47 V C -1.621 174.538 176.094 0.108 0.000 1.138 47 V CA -0.499 61.873 62.300 0.119 0.000 1.282 47 V CB 0.687 32.584 31.823 0.123 0.000 1.742 47 V HN -0.236 8.019 8.190 0.108 0.000 0.563 48 I N 0.245 120.867 120.570 0.086 0.000 2.436 48 I HA 0.147 4.375 4.170 0.097 0.000 0.289 48 I C -1.511 174.663 176.117 0.095 0.000 1.010 48 I CA -1.910 59.440 61.300 0.084 0.000 1.098 48 I CB 1.634 39.663 38.000 0.049 0.000 1.266 48 I HN -0.469 7.785 8.210 0.072 0.000 0.434 49 A N 7.572 130.468 122.820 0.128 0.000 2.309 49 A HA 0.421 4.989 4.320 0.094 -0.192 0.298 49 A C -1.410 176.266 177.584 0.153 0.000 1.165 49 A CA -1.804 50.309 52.037 0.128 0.000 0.821 49 A CB 1.702 20.788 19.000 0.144 0.000 1.102 49 A HN 0.239 8.476 8.150 0.145 0.000 0.500 50 K N 3.511 123.968 120.400 0.095 0.000 2.211 50 K HA 0.522 5.125 4.320 0.160 -0.188 0.275 50 K C -1.142 175.469 176.600 0.019 0.000 1.024 50 K CA -0.804 55.539 56.287 0.092 0.000 0.887 50 K CB 1.937 34.471 32.500 0.055 0.000 1.084 50 K HN 0.562 8.730 8.250 0.061 0.118 0.463 51 V N 4.527 124.450 119.914 0.015 0.000 2.293 51 V HA 0.450 4.666 4.120 -0.275 -0.261 0.275 51 V C -0.855 175.128 176.094 -0.185 0.000 1.021 51 V CA -1.214 60.921 62.300 -0.275 0.000 0.815 51 V CB -0.116 31.133 31.823 -0.957 0.000 1.025 51 V HN 0.829 9.041 8.190 0.196 0.095 0.448 52 N N 5.568 124.182 118.700 -0.142 0.000 2.869 52 N HA -0.297 4.388 4.740 -0.091 0.000 0.249 52 N C -0.625 174.872 175.510 -0.023 0.000 1.104 52 N CA 1.134 54.132 53.050 -0.087 0.000 0.760 52 N CB -0.707 37.722 38.487 -0.097 0.000 1.108 52 N HN 0.376 8.672 8.380 -0.141 0.000 0.555 53 N N -6.343 112.352 118.700 -0.009 0.000 2.882 53 N HA -0.383 4.365 4.740 0.013 0.000 0.249 53 N C -2.021 173.517 175.510 0.045 0.000 1.079 53 N CA 1.511 54.570 53.050 0.015 0.000 0.800 53 N CB -0.237 38.255 38.487 0.008 0.000 1.124 53 N HN 0.346 8.713 8.380 -0.023 0.000 0.557 54 V N -7.577 112.386 119.914 0.082 0.000 2.709 54 V HA 0.267 4.444 4.120 0.095 0.000 0.308 54 V C -1.389 174.826 176.094 0.202 0.000 1.062 54 V CA -2.283 60.100 62.300 0.138 0.000 0.901 54 V CB 3.638 35.571 31.823 0.185 0.000 1.003 54 V HN -0.702 7.461 8.190 0.073 0.070 0.425 55 V N 6.281 126.280 119.914 0.142 0.000 2.584 55 V HA -0.294 3.903 4.120 0.128 0.000 0.303 55 V C -0.652 175.571 176.094 0.215 0.000 1.035 55 V CA 2.323 64.700 62.300 0.130 0.000 1.172 55 V CB 0.345 32.195 31.823 0.044 0.000 0.896 55 V HN 0.151 8.398 8.190 0.094 0.000 0.486 56 W N 6.815 128.108 121.300 -0.012 0.000 2.936 56 W HA 0.197 4.847 4.660 -0.017 0.000 0.338 56 W C -2.687 173.829 176.519 -0.006 0.000 1.121 56 W CA -1.276 56.060 57.345 -0.015 0.000 1.209 56 W CB 4.412 33.857 29.460 -0.026 0.000 1.420 56 W HN 0.917 9.160 8.180 0.255 0.090 0.516 57 D N 2.252 122.610 120.400 -0.071 0.000 2.255 57 D HA 0.085 4.731 4.640 0.010 0.000 0.249 57 D C 0.350 176.717 176.300 0.111 0.000 1.078 57 D CA 0.473 54.464 54.000 -0.015 0.000 0.896 57 D CB 1.996 42.725 40.800 -0.118 0.000 1.194 57 D HN 0.103 8.178 8.370 -0.492 0.000 0.429 58 L N 1.175 122.427 121.223 0.048 0.000 2.217 58 L HA -0.169 4.278 4.340 0.178 0.000 0.211 58 L C 0.930 177.787 176.870 -0.022 0.000 1.107 58 L CA 2.602 57.466 54.840 0.040 0.000 0.783 58 L CB 0.178 42.181 42.059 -0.093 0.000 0.919 58 L HN 0.197 8.429 8.230 0.003 0.000 0.442 59 D N -3.320 117.032 120.400 -0.081 0.000 2.323 59 D HA -0.188 4.412 4.640 -0.067 0.000 0.209 59 D C -0.375 175.948 176.300 0.039 0.000 0.973 59 D CA 0.966 54.935 54.000 -0.051 0.000 0.874 59 D CB 0.264 41.022 40.800 -0.070 0.000 0.930 59 D HN -0.122 8.180 8.370 -0.086 0.016 0.521 60 R N 0.283 120.819 120.500 0.060 0.000 2.254 60 R HA 0.357 4.756 4.340 0.100 0.000 0.318 60 R C -2.307 174.161 176.300 0.281 0.000 1.031 60 R CA -2.466 53.696 56.100 0.102 0.000 0.905 60 R CB 1.341 31.573 30.300 -0.113 0.000 1.050 60 R HN -0.867 7.245 8.270 0.045 0.185 0.456 61 P HA 0.009 4.595 4.420 0.141 -0.081 0.275 61 P C -0.155 177.218 177.300 0.121 0.000 1.228 61 P CA -1.011 62.184 63.100 0.159 0.000 0.786 61 P CB 0.604 32.377 31.700 0.123 0.000 0.927 62 L N 1.395 122.551 121.223 -0.111 0.000 2.428 62 L HA -0.176 3.729 4.340 -0.725 0.000 0.266 62 L C 1.211 177.740 176.870 -0.568 0.000 1.269 62 L CA 0.506 55.085 54.840 -0.436 0.000 0.821 62 L CB -1.229 40.561 42.059 -0.449 0.000 1.095 62 L HN -0.022 8.145 8.230 -0.105 0.000 0.559 63 E N -2.473 117.356 120.200 -0.619 0.000 2.367 63 E HA 0.062 3.682 4.350 -1.217 0.000 0.204 63 E C -1.063 175.312 176.600 -0.376 0.000 0.840 63 E CA 0.537 56.551 56.400 -0.644 0.000 1.051 63 E CB 2.996 32.513 29.700 -0.305 0.000 1.051 63 E HN 0.586 8.547 8.360 -0.666 0.000 0.509 64 E N -3.763 116.251 120.200 -0.310 0.000 2.368 64 E HA 0.028 4.281 4.350 -0.163 0.000 0.267 64 E C -2.628 173.858 176.600 -0.190 0.000 1.216 64 E CA -1.134 55.154 56.400 -0.186 0.000 0.891 64 E CB 1.517 31.159 29.700 -0.097 0.000 1.524 64 E HN -0.648 7.478 8.360 -0.390 0.000 0.445 65 D N -0.504 119.821 120.400 -0.126 0.000 2.661 65 D HA -0.207 4.575 4.640 -0.117 -0.212 0.244 65 D C -0.168 176.047 176.300 -0.142 0.000 1.196 65 D CA 1.378 55.308 54.000 -0.115 0.000 0.881 65 D CB -0.941 39.814 40.800 -0.075 0.000 1.141 65 D HN 0.063 8.378 8.370 -0.092 0.000 0.530 66 C N 2.005 121.202 119.300 -0.172 0.000 3.336 66 C HA 0.510 4.881 4.460 -0.149 0.000 0.339 66 C C -1.608 173.284 174.990 -0.163 0.000 1.468 66 C CA -2.681 56.223 59.018 -0.191 0.000 1.287 66 C CB 2.839 30.395 27.740 -0.306 0.000 1.682 66 C HN 0.060 8.188 8.230 -0.171 0.000 0.451 67 T N -2.124 112.341 114.554 -0.149 0.000 2.859 67 T HA 0.108 4.397 4.350 -0.101 0.000 0.281 67 T C -1.413 173.215 174.700 -0.121 0.000 1.005 67 T CA -1.595 60.438 62.100 -0.111 0.000 1.025 67 T CB 1.242 70.066 68.868 -0.074 0.000 0.977 67 T HN -0.126 8.087 8.240 -0.153 -0.065 0.458 68 L N 3.548 124.716 121.223 -0.092 0.000 2.317 68 L HA 0.745 5.224 4.340 -0.090 -0.193 0.281 68 L C -1.239 175.610 176.870 -0.035 0.000 1.024 68 L CA -1.602 53.194 54.840 -0.073 0.000 0.810 68 L CB 2.799 44.816 42.059 -0.071 0.000 1.240 68 L HN 0.212 8.395 8.230 -0.078 0.000 0.427 69 E N 7.367 127.560 120.200 -0.012 0.000 2.317 69 E HA 0.203 4.554 4.350 0.001 0.000 0.270 69 E C -1.952 174.665 176.600 0.028 0.000 0.899 69 E CA -1.199 55.205 56.400 0.006 0.000 0.814 69 E CB 2.778 32.482 29.700 0.005 0.000 1.296 69 E HN -0.091 8.266 8.360 -0.005 0.000 0.404 70 L N 5.605 126.845 121.223 0.030 0.000 2.331 70 L HA -0.000 4.376 4.340 0.061 0.000 0.278 70 L C -0.389 176.510 176.870 0.049 0.000 1.106 70 L CA -1.333 53.535 54.840 0.047 0.000 0.824 70 L CB -0.524 41.560 42.059 0.041 0.000 1.142 70 L HN 0.341 8.582 8.230 0.020 0.000 0.443 71 L N 1.965 123.224 121.223 0.061 0.000 2.379 71 L HA 0.157 4.529 4.340 0.053 0.000 0.269 71 L C 0.947 177.868 176.870 0.086 0.000 1.084 71 L CA -1.019 53.858 54.840 0.061 0.000 0.802 71 L CB 1.204 43.291 42.059 0.046 0.000 1.175 71 L HN -0.391 7.880 8.230 0.069 0.000 0.448 72 K N -0.363 120.099 120.400 0.103 0.000 2.186 72 K HA -0.124 4.262 4.320 0.110 0.000 0.202 72 K C -0.893 175.859 176.600 0.254 0.000 1.052 72 K CA 1.612 57.982 56.287 0.138 0.000 0.965 72 K CB 0.700 33.271 32.500 0.118 0.000 0.746 72 K HN 0.340 8.645 8.250 0.091 0.000 0.457 73 F N -6.132 113.841 119.950 0.038 0.000 2.822 73 F HA 0.045 4.605 4.527 0.055 0.000 0.323 73 F C -2.056 173.770 175.800 0.043 0.000 1.133 73 F CA -0.834 57.193 58.000 0.045 0.000 0.941 73 F CB 1.536 40.558 39.000 0.038 0.000 1.263 73 F HN -0.897 7.500 8.300 0.162 0.000 0.451 74 E N 4.369 123.890 120.200 -1.133 0.000 2.485 74 E HA -0.198 3.881 4.350 -0.453 0.000 0.266 74 E C -1.873 174.186 176.600 -0.901 0.000 1.137 74 E CA 1.421 57.261 56.400 -0.933 0.000 1.010 74 E CB 0.223 29.452 29.700 -0.786 0.000 0.986 74 E HN 0.097 7.858 8.360 -0.998 0.000 0.460 75 D N 0.387 120.548 120.400 -0.397 0.000 2.362 75 D HA -0.051 4.504 4.640 -0.142 0.000 0.232 75 D C -1.333 174.908 176.300 -0.098 0.000 1.329 75 D CA 0.508 54.405 54.000 -0.172 0.000 0.944 75 D CB 0.252 41.012 40.800 -0.067 0.000 1.471 75 D HN -0.172 8.017 8.370 -0.301 0.000 0.533 76 E N 1.703 121.856 120.200 -0.078 0.000 2.554 76 E HA -0.255 4.077 4.350 -0.030 0.000 0.186 76 E C -2.036 174.527 176.600 -0.061 0.000 1.411 76 E CA 0.904 57.277 56.400 -0.046 0.000 0.678 76 E CB -0.561 29.125 29.700 -0.023 0.000 1.130 76 E HN 0.309 8.623 8.360 -0.078 0.000 0.393 77 E N -0.306 119.848 120.200 -0.075 0.000 2.389 77 E HA 0.625 4.942 4.350 -0.055 0.000 0.281 77 E C -2.481 174.075 176.600 -0.074 0.000 1.072 77 E CA 0.079 56.435 56.400 -0.074 0.000 0.845 77 E CB 2.111 31.759 29.700 -0.087 0.000 1.239 77 E HN 0.108 8.420 8.360 -0.079 0.000 0.434 78 A N 2.313 125.095 122.820 -0.064 0.000 2.602 78 A HA 0.210 4.485 4.320 -0.076 0.000 0.290 78 A C -0.294 177.250 177.584 -0.068 0.000 1.114 78 A CA 0.111 52.109 52.037 -0.065 0.000 0.683 78 A CB 2.099 21.070 19.000 -0.048 0.000 1.281 78 A HN 0.306 8.421 8.150 -0.058 0.000 0.416 79 Q N -2.503 117.251 119.800 -0.077 0.000 3.303 79 Q HA -0.383 3.908 4.340 -0.082 0.000 0.206 79 Q C -0.806 175.140 176.000 -0.089 0.000 2.771 79 Q CA 2.068 57.824 55.803 -0.078 0.000 0.261 79 Q CB -0.421 28.282 28.738 -0.060 0.000 0.203 79 Q HN 0.578 8.799 8.270 -0.083 0.000 0.468 80 A N 1.167 123.939 122.820 -0.080 0.000 2.666 80 A HA 0.055 4.326 4.320 -0.082 0.000 0.301 80 A C -0.922 176.612 177.584 -0.085 0.000 1.470 80 A CA 0.552 52.541 52.037 -0.080 0.000 1.159 80 A CB -0.286 18.672 19.000 -0.069 0.000 1.116 80 A HN -0.099 7.932 8.150 -0.072 0.076 0.548 81 V N 2.952 122.805 119.914 -0.102 0.000 3.234 81 V HA 0.121 4.223 4.120 -0.030 0.000 0.280 81 V C -1.640 174.369 176.094 -0.142 0.000 1.580 81 V CA -0.651 61.585 62.300 -0.105 0.000 1.032 81 V CB 2.869 34.593 31.823 -0.164 0.000 1.203 81 V HN -0.383 7.742 8.190 -0.110 0.000 0.459 82 Y N 5.473 125.742 120.300 -0.052 0.000 2.648 82 Y HA -0.143 4.361 4.550 -0.077 0.000 0.353 82 Y C -1.096 174.777 175.900 -0.045 0.000 1.271 82 Y CA 0.613 58.676 58.100 -0.062 0.000 1.483 82 Y CB 0.321 38.741 38.460 -0.066 0.000 1.359 82 Y HN 0.112 8.539 8.280 0.245 0.000 0.669 83 S N -0.757 115.014 115.700 0.117 0.000 2.594 83 S HA 0.086 4.431 4.470 -0.209 0.000 0.296 83 S C -0.511 174.205 174.600 0.194 0.000 1.124 83 S CA -1.010 57.194 58.200 0.007 0.000 1.011 83 S CB 1.673 64.859 63.200 -0.023 0.000 1.016 83 S HN 0.036 8.493 8.310 0.245 0.000 0.485 84 G N 3.478 112.383 108.800 0.175 0.000 2.151 84 G HA2 -0.149 3.972 3.960 0.269 0.000 0.269 84 G HA3 -0.149 3.902 3.960 0.151 0.000 0.269 84 G C -1.362 173.597 174.900 0.098 0.000 1.069 84 G CA -1.030 44.183 45.100 0.189 0.000 1.080 84 G HN 0.329 8.654 8.290 0.057 0.000 0.405 85 P HA 0.128 4.572 4.420 0.042 0.000 0.279 85 P C -0.804 176.520 177.300 0.039 0.000 1.282 85 P CA -1.085 62.044 63.100 0.048 0.000 0.788 85 P CB 0.858 32.579 31.700 0.035 0.000 1.139 86 S N -0.317 115.400 115.700 0.029 0.000 2.572 86 S HA -0.136 4.349 4.470 0.025 0.000 0.279 86 S C -0.868 173.747 174.600 0.025 0.000 1.341 86 S CA 1.096 59.310 58.200 0.025 0.000 1.043 86 S CB 0.625 63.836 63.200 0.019 0.000 0.887 86 S HN -0.295 8.030 8.310 0.025 0.000 0.516 87 S N 2.141 117.855 115.700 0.023 0.000 3.590 87 S HA -0.174 4.308 4.470 0.020 0.000 0.527 87 S C -0.492 174.123 174.600 0.026 0.000 0.745 87 S CA -0.116 58.097 58.200 0.022 0.000 1.392 87 S CB -0.219 62.994 63.200 0.021 0.000 0.906 87 S HN 0.378 8.701 8.310 0.022 0.000 0.760 88 G N 0.000 108.816 108.800 0.027 0.000 5.446 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.977 3.960 0.028 0.000 0.244 88 G CA 0.000 45.118 45.100 0.030 0.000 0.502 88 G HN 0.000 8.306 8.290 0.026 0.000 0.925