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 2ed2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLRK MVDQLFCKKF AEALGSTEAK AVPYQKFEAH PNDLYVEGLP DATA SEQUENCE ENIPFRSPSW YGIPRLEKII QVGNRIKFVI KRPELLTHST TEVSGPSSG 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 3.957 3.960 -0.005 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 0.965 116.664 115.700 -0.001 0.000 2.568 2 S HA 0.218 4.686 4.470 -0.002 0.000 0.302 2 S C 0.131 174.730 174.600 -0.002 0.000 1.082 2 S CA -0.488 57.711 58.200 -0.001 0.000 1.009 2 S CB 1.392 64.592 63.200 0.000 0.000 1.069 2 S HN -0.062 8.249 8.310 0.001 0.000 0.500 3 S N 2.605 118.304 115.700 -0.002 0.000 2.510 3 S HA 0.086 4.553 4.470 -0.004 0.000 0.279 3 S C 0.222 174.821 174.600 -0.002 0.000 1.284 3 S CA 0.530 58.728 58.200 -0.003 0.000 1.059 3 S CB 0.361 63.560 63.200 -0.003 0.000 0.901 3 S HN 0.162 8.471 8.310 -0.002 0.000 0.491 4 G N 3.775 112.574 108.800 -0.003 0.000 1.732 4 G HA2 -0.135 3.824 3.960 -0.003 0.000 0.054 4 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.054 4 G C -1.354 173.544 174.900 -0.003 0.000 0.951 4 G CA -0.476 44.622 45.100 -0.002 0.000 1.146 4 G HN 0.335 8.622 8.290 -0.005 0.000 0.353 5 S N 1.414 117.114 115.700 -0.001 0.000 3.442 5 S HA -0.282 4.191 4.470 0.004 0.000 0.444 5 S C -1.367 173.232 174.600 -0.002 0.000 0.738 5 S CA -0.211 57.989 58.200 0.000 0.000 1.342 5 S CB 0.363 63.561 63.200 -0.003 0.000 1.270 5 S HN 0.090 8.401 8.310 0.001 0.000 0.695 6 S N 3.043 118.744 115.700 0.001 0.000 2.437 6 S HA 0.050 4.519 4.470 -0.002 0.000 0.305 6 S C 0.046 174.648 174.600 0.003 0.000 1.109 6 S CA -0.030 58.170 58.200 0.000 0.000 1.099 6 S CB 0.660 63.860 63.200 0.000 0.000 1.004 6 S HN -0.008 8.304 8.310 0.003 0.000 0.475 7 G N 4.822 113.622 108.800 0.001 0.000 3.444 7 G HA2 -0.170 3.792 3.960 0.003 0.000 0.685 7 G HA3 -0.170 3.795 3.960 0.007 0.000 0.685 7 G C -0.310 174.594 174.900 0.006 0.000 1.145 7 G CA -0.756 44.347 45.100 0.004 0.000 0.973 7 G HN 0.246 8.534 8.290 -0.002 0.000 0.525 8 L N 4.368 125.594 121.223 0.005 0.000 1.987 8 L HA -0.545 3.788 4.340 -0.012 0.000 0.230 8 L C 1.394 178.276 176.870 0.021 0.000 1.089 8 L CA 3.482 58.324 54.840 0.003 0.000 0.802 8 L CB -0.169 41.894 42.059 0.007 0.000 0.905 8 L HN 0.332 8.564 8.230 0.003 0.000 0.441 9 R N -1.961 118.565 120.500 0.043 0.000 2.162 9 R HA -0.499 3.908 4.340 0.112 0.000 0.245 9 R C 2.591 178.931 176.300 0.067 0.000 1.129 9 R CA 3.733 59.876 56.100 0.073 0.000 0.940 9 R CB -1.133 29.201 30.300 0.056 0.000 0.875 9 R HN 0.262 8.554 8.270 0.037 0.000 0.437 10 K N -1.064 119.361 120.400 0.042 0.000 1.978 10 K HA -0.289 4.063 4.320 0.053 0.000 0.214 10 K C 2.602 179.217 176.600 0.024 0.000 1.049 10 K CA 3.437 59.747 56.287 0.038 0.000 0.939 10 K CB -0.562 31.952 32.500 0.024 0.000 0.721 10 K HN -0.585 7.624 8.250 0.031 0.060 0.441 11 M N -0.050 119.550 119.600 0.001 0.000 2.110 11 M HA -0.642 3.826 4.480 -0.021 0.000 0.257 11 M C 1.751 178.011 176.300 -0.066 0.000 1.071 11 M CA 4.656 59.939 55.300 -0.027 0.000 1.096 11 M CB -0.139 32.440 32.600 -0.036 0.000 1.300 11 M HN 0.342 8.523 8.290 0.002 0.110 0.411 12 V N -0.633 119.233 119.914 -0.081 0.000 2.252 12 V HA -0.575 3.315 4.120 -0.384 0.000 0.249 12 V C 1.849 177.860 176.094 -0.138 0.000 1.056 12 V CA 4.555 66.729 62.300 -0.210 0.000 1.022 12 V CB -1.414 30.365 31.823 -0.073 0.000 0.641 12 V HN 0.881 8.923 8.190 -0.040 0.123 0.445 13 D N -0.420 120.038 120.400 0.096 0.000 2.126 13 D HA -0.329 4.562 4.640 0.418 0.000 0.190 13 D C 2.911 179.303 176.300 0.153 0.000 1.001 13 D CA 3.433 57.566 54.000 0.222 0.000 0.841 13 D CB -0.166 40.735 40.800 0.168 0.000 0.949 13 D HN 0.289 8.601 8.370 0.096 0.116 0.446 14 Q N -1.083 118.752 119.800 0.058 0.000 2.050 14 Q HA -0.351 4.025 4.340 0.060 0.000 0.202 14 Q C 2.527 178.533 176.000 0.010 0.000 0.980 14 Q CA 3.133 58.957 55.803 0.036 0.000 0.840 14 Q CB 0.031 28.776 28.738 0.011 0.000 0.898 14 Q HN 0.120 8.344 8.270 0.036 0.068 0.424 15 L N 1.065 122.243 121.223 -0.075 0.000 1.976 15 L HA -0.464 3.836 4.340 -0.067 0.000 0.223 15 L C 1.682 178.545 176.870 -0.011 0.000 1.081 15 L CA 3.536 58.300 54.840 -0.126 0.000 0.784 15 L CB -0.737 41.138 42.059 -0.307 0.000 0.896 15 L HN 0.597 8.585 8.230 -0.105 0.178 0.438 16 F N -2.336 117.711 119.950 0.162 0.000 2.069 16 F HA -0.359 4.357 4.527 0.316 0.000 0.298 16 F C 2.405 178.164 175.800 -0.068 0.000 1.113 16 F CA 2.936 61.051 58.000 0.192 0.000 1.214 16 F CB -1.447 37.766 39.000 0.356 0.000 0.978 16 F HN -0.042 8.090 8.300 -0.279 0.000 0.474 17 C N -0.214 119.210 119.300 0.206 0.000 2.363 17 C HA -0.567 4.049 4.460 0.173 -0.053 0.274 17 C C 2.453 177.465 174.990 0.036 0.000 1.183 17 C CA 5.006 64.099 59.018 0.124 0.000 1.771 17 C CB -0.610 27.192 27.740 0.103 0.000 2.059 17 C HN 0.267 8.654 8.230 0.261 0.000 0.455 18 K N -0.063 120.340 120.400 0.004 0.000 1.965 18 K HA -0.423 3.874 4.320 -0.039 0.000 0.214 18 K C 1.958 178.495 176.600 -0.105 0.000 1.046 18 K CA 3.406 59.671 56.287 -0.037 0.000 0.944 18 K CB -0.117 32.373 32.500 -0.016 0.000 0.726 18 K HN 0.432 8.598 8.250 0.028 0.101 0.441 19 K N -1.462 118.877 120.400 -0.101 0.000 2.032 19 K HA -0.372 3.935 4.320 -0.021 0.000 0.218 19 K C 2.415 178.725 176.600 -0.484 0.000 1.054 19 K CA 2.693 58.894 56.287 -0.144 0.000 0.941 19 K CB -0.789 31.794 32.500 0.138 0.000 0.720 19 K HN -0.163 8.073 8.250 -0.022 0.000 0.449 20 F N -1.168 117.976 119.950 -1.343 0.000 2.115 20 F HA -0.475 3.106 4.527 -1.576 0.000 0.300 20 F C 1.515 177.101 175.800 -0.358 0.000 1.092 20 F CA 2.691 59.976 58.000 -1.191 0.000 1.245 20 F CB -0.562 37.947 39.000 -0.817 0.000 0.995 20 F HN 0.738 8.277 8.300 -1.060 0.125 0.481 21 A N -1.318 121.266 122.820 -0.394 0.000 1.858 21 A HA -0.381 3.618 4.320 -0.536 0.000 0.216 21 A C 1.987 179.426 177.584 -0.242 0.000 1.190 21 A CA 2.872 54.694 52.037 -0.357 0.000 0.617 21 A CB -0.871 18.016 19.000 -0.188 0.000 0.827 21 A HN 0.018 7.914 8.150 -0.240 0.110 0.443 22 E N -0.331 119.776 120.200 -0.155 0.000 2.095 22 E HA -0.498 3.810 4.350 -0.071 0.000 0.212 22 E C 3.184 179.741 176.600 -0.072 0.000 1.044 22 E CA 3.119 59.470 56.400 -0.081 0.000 0.857 22 E CB -0.270 29.413 29.700 -0.029 0.000 0.764 22 E HN -0.025 8.184 8.360 -0.149 0.061 0.462 23 A N -1.142 121.648 122.820 -0.051 0.000 1.917 23 A HA -0.272 4.051 4.320 0.005 0.000 0.219 23 A C 2.065 179.601 177.584 -0.080 0.000 1.182 23 A CA 2.731 54.760 52.037 -0.014 0.000 0.633 23 A CB -0.369 18.691 19.000 0.100 0.000 0.819 23 A HN -0.406 7.719 8.150 -0.041 0.000 0.448 24 L N -5.239 115.871 121.223 -0.189 0.000 2.275 24 L HA -0.248 3.996 4.340 -0.160 0.000 0.215 24 L C 0.747 177.536 176.870 -0.134 0.000 1.119 24 L CA 0.734 55.445 54.840 -0.215 0.000 0.790 24 L CB 0.152 41.965 42.059 -0.410 0.000 0.919 24 L HN -0.659 7.311 8.230 -0.278 0.093 0.443 25 G N -1.331 107.401 108.800 -0.114 0.000 2.326 25 G HA2 -0.304 3.684 3.960 -0.061 0.000 0.286 25 G HA3 -0.304 3.621 3.960 -0.057 0.000 0.286 25 G C -0.524 174.331 174.900 -0.075 0.000 1.096 25 G CA 0.163 45.218 45.100 -0.074 0.000 1.003 25 G HN -0.008 7.930 8.290 -0.123 0.278 0.503 26 S N -1.010 114.634 115.700 -0.093 0.000 2.600 26 S HA 0.309 4.743 4.470 -0.061 0.000 0.300 26 S C -0.195 174.368 174.600 -0.061 0.000 1.087 26 S CA -0.829 57.324 58.200 -0.078 0.000 0.965 26 S CB 2.701 65.840 63.200 -0.102 0.000 1.089 26 S HN -0.595 7.648 8.310 -0.113 0.000 0.496 27 T N 1.688 116.215 114.554 -0.045 0.000 2.983 27 T HA -0.034 4.296 4.350 -0.033 0.000 0.250 27 T C -0.693 173.988 174.700 -0.032 0.000 1.037 27 T CA 0.997 63.077 62.100 -0.034 0.000 1.142 27 T CB 0.355 69.207 68.868 -0.025 0.000 0.876 27 T HN 0.272 8.487 8.240 -0.041 0.000 0.455 28 E N 0.334 120.515 120.200 -0.031 0.000 2.342 28 E HA 0.036 4.375 4.350 -0.018 0.000 0.257 28 E C -1.000 175.583 176.600 -0.028 0.000 1.150 28 E CA -0.802 55.584 56.400 -0.023 0.000 0.926 28 E CB 0.777 30.467 29.700 -0.017 0.000 1.074 28 E HN -0.329 8.011 8.360 -0.033 0.000 0.449 29 A N -0.356 122.456 122.820 -0.013 0.000 2.286 29 A HA -0.005 4.305 4.320 -0.017 0.000 0.286 29 A C -0.770 176.822 177.584 0.012 0.000 1.097 29 A CA -0.158 51.877 52.037 -0.002 0.000 0.821 29 A CB 0.832 19.839 19.000 0.012 0.000 1.076 29 A HN 0.457 8.603 8.150 -0.006 0.000 0.490 30 K N 0.849 121.275 120.400 0.043 0.000 2.469 30 K HA 0.167 4.523 4.320 0.060 0.000 0.268 30 K C -1.819 174.867 176.600 0.143 0.000 1.027 30 K CA -1.375 54.963 56.287 0.085 0.000 0.893 30 K CB 3.667 36.204 32.500 0.061 0.000 1.460 30 K HN -0.103 8.182 8.250 0.058 0.000 0.449 31 A N 0.709 123.605 122.820 0.127 0.000 2.289 31 A HA 0.074 4.403 4.320 0.014 0.000 0.298 31 A C -0.285 177.259 177.584 -0.065 0.000 1.208 31 A CA -0.818 51.238 52.037 0.032 0.000 0.845 31 A CB 0.473 19.480 19.000 0.011 0.000 1.125 31 A HN 0.240 8.463 8.150 0.122 0.000 0.517 32 V N 5.408 125.075 119.914 -0.413 0.000 2.421 32 V HA 0.091 3.250 4.120 -1.602 0.000 0.271 32 V C -1.312 174.106 176.094 -1.128 0.000 1.031 32 V CA -2.092 59.552 62.300 -1.092 0.000 1.032 32 V CB 0.355 31.516 31.823 -1.103 0.000 1.009 32 V HN 0.301 8.289 8.190 -0.336 0.000 0.477 33 P HA 0.188 4.449 4.420 -0.266 0.000 0.241 33 P C -0.343 176.824 177.300 -0.222 0.000 1.760 33 P CA -0.714 62.213 63.100 -0.288 0.000 1.081 33 P CB -1.596 30.133 31.700 0.048 0.000 1.975 34 Y N 2.215 122.380 120.300 -0.225 0.000 2.348 34 Y HA -0.559 3.799 4.550 -0.319 0.000 0.285 34 Y C 1.881 177.789 175.900 0.012 0.000 1.173 34 Y CA 3.456 61.422 58.100 -0.224 0.000 1.263 34 Y CB -1.098 37.163 38.460 -0.331 0.000 0.974 34 Y HN -0.059 7.610 8.280 -0.963 0.033 0.547 35 Q N -1.824 118.075 119.800 0.164 0.000 1.990 35 Q HA -0.288 4.112 4.340 0.100 0.000 0.200 35 Q C 2.284 178.401 176.000 0.194 0.000 0.980 35 Q CA 3.042 58.927 55.803 0.138 0.000 0.832 35 Q CB -0.960 27.837 28.738 0.098 0.000 0.897 35 Q HN 0.043 8.336 8.270 0.107 0.041 0.427 36 K N -0.240 120.327 120.400 0.277 0.000 2.113 36 K HA -0.255 4.282 4.320 0.361 0.000 0.208 36 K C 2.719 179.544 176.600 0.375 0.000 1.047 36 K CA 2.544 59.049 56.287 0.364 0.000 0.928 36 K CB -0.776 31.941 32.500 0.362 0.000 0.716 36 K HN -0.484 7.915 8.250 0.248 0.000 0.446 37 F N -3.297 116.753 119.950 0.166 0.000 2.407 37 F HA -0.108 4.790 4.527 0.186 -0.258 0.299 37 F C 1.988 177.871 175.800 0.139 0.000 1.097 37 F CA 2.253 60.371 58.000 0.195 0.000 1.422 37 F CB -0.354 38.864 39.000 0.363 0.000 1.067 37 F HN -0.326 8.470 8.300 0.833 0.004 0.539 38 E N -1.103 119.251 120.200 0.258 0.000 2.086 38 E HA -0.262 4.156 4.350 0.113 0.000 0.190 38 E C 1.681 178.259 176.600 -0.036 0.000 0.975 38 E CA 2.138 58.594 56.400 0.093 0.000 0.813 38 E CB 0.207 29.931 29.700 0.041 0.000 0.768 38 E HN 0.007 8.351 8.360 0.275 0.181 0.457 39 A N -2.654 120.083 122.820 -0.138 0.000 2.167 39 A HA -0.085 4.054 4.320 -0.301 0.000 0.214 39 A C -0.171 176.937 177.584 -0.793 0.000 1.151 39 A CA 1.697 53.461 52.037 -0.456 0.000 0.735 39 A CB 0.743 19.426 19.000 -0.529 0.000 0.802 39 A HN 0.373 8.381 8.150 -0.052 0.111 0.467 40 H N -4.517 114.571 119.070 0.030 0.000 2.695 40 H HA 0.289 4.835 4.556 -0.017 0.000 0.222 40 H C -2.604 172.705 175.328 -0.031 0.000 1.412 40 H CA -2.856 53.185 56.048 -0.012 0.000 1.347 40 H CB -0.519 29.226 29.762 -0.028 0.000 1.858 40 H HN -0.345 7.834 8.280 -0.032 0.082 0.519 41 P HA 0.113 4.873 4.420 0.076 -0.294 0.227 41 P C 0.355 177.623 177.300 -0.053 0.000 1.161 41 P CA 1.380 64.502 63.100 0.037 0.000 0.788 41 P CB 0.237 31.961 31.700 0.039 0.000 0.822 42 N N -1.655 117.006 118.700 -0.065 0.000 2.354 42 N HA -0.238 4.352 4.740 -0.250 0.000 0.179 42 N C -0.410 175.019 175.510 -0.136 0.000 1.021 42 N CA 1.991 54.953 53.050 -0.148 0.000 0.887 42 N CB -0.202 38.232 38.487 -0.087 0.000 0.974 42 N HN 0.111 8.455 8.380 -0.016 0.026 0.437 43 D N -1.988 118.400 120.400 -0.020 0.000 2.468 43 D HA 0.094 4.740 4.640 0.010 0.000 0.243 43 D C -0.521 175.821 176.300 0.070 0.000 0.994 43 D CA 2.045 56.054 54.000 0.015 0.000 0.932 43 D CB 1.381 42.173 40.800 -0.014 0.000 1.078 43 D HN -0.259 7.993 8.370 0.021 0.131 0.473 44 L N -0.852 120.320 121.223 -0.085 0.000 2.257 44 L HA 0.313 4.394 4.340 -0.431 0.000 0.290 44 L C -1.448 175.114 176.870 -0.513 0.000 1.044 44 L CA -0.336 54.194 54.840 -0.517 0.000 0.810 44 L CB 0.075 41.608 42.059 -0.877 0.000 1.193 44 L HN 0.195 8.283 8.230 -0.046 0.114 0.425 45 Y N -0.065 119.840 120.300 -0.658 0.000 2.905 45 Y HA 0.301 4.676 4.550 -0.291 0.000 0.322 45 Y C -3.336 172.278 175.900 -0.477 0.000 1.455 45 Y CA -1.543 56.306 58.100 -0.418 0.000 1.083 45 Y CB 1.110 39.410 38.460 -0.266 0.000 1.473 45 Y HN -0.200 7.730 8.280 -0.584 0.000 0.449 46 V N -1.232 118.281 119.914 -0.669 0.000 3.001 46 V HA 0.513 4.125 4.120 -1.006 -0.095 0.314 46 V C -0.998 174.894 176.094 -0.335 0.000 1.099 46 V CA -1.548 60.242 62.300 -0.849 0.000 0.989 46 V CB 3.805 34.893 31.823 -1.225 0.000 1.040 46 V HN -0.003 7.974 8.190 -0.354 0.000 0.434 47 E N 2.101 122.141 120.200 -0.265 0.000 2.359 47 E HA 0.258 4.620 4.350 0.020 0.000 0.266 47 E C -0.239 176.360 176.600 -0.002 0.000 0.920 47 E CA -1.524 54.847 56.400 -0.049 0.000 0.788 47 E CB 4.122 33.818 29.700 -0.006 0.000 1.279 47 E HN 0.961 8.981 8.360 -0.331 0.141 0.438 48 G N -0.324 108.498 108.800 0.038 0.000 2.176 48 G HA2 -0.341 3.649 3.960 0.050 0.000 0.252 48 G HA3 -0.341 3.840 3.960 0.058 -0.185 0.252 48 G C -1.115 173.827 174.900 0.070 0.000 1.024 48 G CA 0.875 46.007 45.100 0.054 0.000 0.755 48 G HN 0.475 8.792 8.290 0.046 0.000 0.507 49 L N -0.518 120.748 121.223 0.072 0.000 2.439 49 L HA 0.104 4.519 4.340 0.125 0.000 0.259 49 L C -1.449 175.468 176.870 0.078 0.000 1.129 49 L CA -2.348 52.552 54.840 0.101 0.000 0.803 49 L CB 0.480 42.615 42.059 0.125 0.000 1.161 49 L HN -0.305 7.946 8.230 0.060 0.015 0.462 50 P HA 0.177 4.622 4.420 0.043 0.000 0.275 50 P C -1.160 176.175 177.300 0.057 0.000 1.228 50 P CA -0.787 62.343 63.100 0.050 0.000 0.786 50 P CB 0.435 32.151 31.700 0.026 0.000 0.927 51 E N 1.398 121.625 120.200 0.045 0.000 2.398 51 E HA -0.289 4.089 4.350 0.048 0.000 0.263 51 E C -0.439 176.190 176.600 0.049 0.000 1.046 51 E CA 0.683 57.109 56.400 0.044 0.000 0.908 51 E CB 0.099 29.819 29.700 0.033 0.000 0.963 51 E HN 0.020 8.402 8.360 0.037 0.000 0.431 52 N N -1.029 117.702 118.700 0.051 0.000 2.741 52 N HA -0.257 4.512 4.740 0.049 0.000 0.250 52 N C -1.312 174.245 175.510 0.078 0.000 1.115 52 N CA 1.193 54.276 53.050 0.055 0.000 0.724 52 N CB -0.649 37.865 38.487 0.045 0.000 1.090 52 N HN 0.347 8.756 8.380 0.047 0.000 0.558 53 I N -1.367 119.262 120.570 0.098 0.000 2.529 53 I HA 0.242 4.518 4.170 0.176 0.000 0.284 53 I C -2.434 173.799 176.117 0.195 0.000 1.088 53 I CA -2.383 59.011 61.300 0.157 0.000 1.062 53 I CB 2.357 40.433 38.000 0.126 0.000 1.218 53 I HN -0.663 7.583 8.210 0.089 0.017 0.442 54 P HA 0.123 4.637 4.420 0.157 0.000 0.307 54 P C -1.493 175.975 177.300 0.280 0.000 1.306 54 P CA -1.208 61.993 63.100 0.169 0.000 0.742 54 P CB 0.949 32.679 31.700 0.051 0.000 1.349 55 F N 0.482 120.436 119.950 0.007 0.000 2.359 55 F HA 0.553 5.133 4.527 0.088 0.000 0.370 55 F C -1.507 174.144 175.800 -0.249 0.000 1.077 55 F CA -1.588 56.379 58.000 -0.054 0.000 1.136 55 F CB 1.186 40.148 39.000 -0.063 0.000 1.387 55 F HN -0.009 8.417 8.300 0.209 0.000 0.468 56 R N 5.978 125.943 120.500 -0.891 0.000 2.987 56 R HA 0.377 4.025 4.340 -1.153 0.000 0.248 56 R C -1.383 174.160 176.300 -1.263 0.000 1.264 56 R CA -2.634 52.787 56.100 -1.132 0.000 1.026 56 R CB 3.124 32.854 30.300 -0.950 0.000 1.286 56 R HN -0.694 7.106 8.270 -0.784 0.000 0.483 57 S N -0.515 114.433 115.700 -1.252 0.000 2.576 57 S HA 0.045 3.760 4.470 -1.259 0.000 0.272 57 S C 0.128 174.519 174.600 -0.348 0.000 1.352 57 S CA -0.515 57.110 58.200 -0.959 0.000 1.021 57 S CB 0.873 63.650 63.200 -0.706 0.000 0.887 57 S HN 0.146 7.751 8.310 -1.175 0.000 0.542 58 P HA 0.052 4.806 4.420 0.556 0.000 0.225 58 P C 0.003 177.397 177.300 0.157 0.000 1.156 58 P CA 1.205 64.484 63.100 0.298 0.000 0.787 58 P CB 0.058 31.950 31.700 0.320 0.000 0.802 59 S N -2.297 113.439 115.700 0.060 0.000 2.555 59 S HA -0.194 4.274 4.470 -0.004 0.000 0.230 59 S C 0.114 174.654 174.600 -0.100 0.000 0.978 59 S CA 1.588 59.779 58.200 -0.016 0.000 0.934 59 S CB -1.411 61.761 63.200 -0.047 0.000 0.766 59 S HN 0.308 8.612 8.310 0.032 0.025 0.533 60 W N -0.942 120.261 121.300 -0.161 0.000 2.846 60 W HA 0.018 4.601 4.660 -0.128 0.000 0.273 60 W C -0.111 176.362 176.519 -0.076 0.000 1.081 60 W CA 1.769 59.004 57.345 -0.184 0.000 1.692 60 W CB 1.189 30.447 29.460 -0.336 0.000 1.106 60 W HN -0.882 7.170 8.180 0.101 0.188 0.577 61 Y N -1.825 118.589 120.300 0.191 0.000 3.059 61 Y HA -0.357 4.271 4.550 0.130 0.000 0.343 61 Y C 0.987 176.934 175.900 0.078 0.000 1.273 61 Y CA 1.733 59.908 58.100 0.125 0.000 1.572 61 Y CB -0.218 38.317 38.460 0.124 0.000 1.228 61 Y HN -0.790 7.450 8.280 -0.067 0.000 0.610 62 G N 1.382 110.338 108.800 0.261 0.000 2.684 62 G HA2 -0.065 3.953 3.960 0.097 0.000 0.255 62 G HA3 -0.065 3.963 3.960 0.113 0.000 0.255 62 G C 0.277 175.236 174.900 0.097 0.000 1.219 62 G CA -0.677 44.502 45.100 0.133 0.000 0.901 62 G HN -0.017 8.456 8.290 0.305 0.000 0.548 63 I N 0.530 121.132 120.570 0.054 0.000 2.179 63 I HA -0.166 4.026 4.170 0.036 0.000 0.242 63 I C -0.161 175.970 176.117 0.025 0.000 1.088 63 I CA 3.621 64.941 61.300 0.034 0.000 1.357 63 I CB -1.677 36.334 38.000 0.018 0.000 1.051 63 I HN 0.393 8.629 8.210 0.043 0.000 0.409 64 P HA -0.043 4.379 4.420 0.004 0.000 0.220 64 P C 1.697 178.998 177.300 0.002 0.000 1.152 64 P CA 2.336 65.443 63.100 0.012 0.000 0.812 64 P CB -0.458 31.251 31.700 0.015 0.000 0.792 65 R N -2.228 118.284 120.500 0.020 0.000 2.080 65 R HA -0.379 3.950 4.340 -0.018 0.000 0.236 65 R C 2.275 178.508 176.300 -0.112 0.000 1.137 65 R CA 4.222 60.314 56.100 -0.014 0.000 0.943 65 R CB -0.453 29.898 30.300 0.085 0.000 0.846 65 R HN -0.077 8.143 8.270 0.049 0.079 0.431 66 L N -1.433 119.752 121.223 -0.062 0.000 1.965 66 L HA -0.530 3.694 4.340 -0.193 0.000 0.226 66 L C 1.906 178.713 176.870 -0.106 0.000 1.083 66 L CA 3.359 58.144 54.840 -0.092 0.000 0.790 66 L CB -0.665 41.399 42.059 0.008 0.000 0.898 66 L HN 0.025 8.269 8.230 0.023 0.000 0.439 67 E N -1.620 118.546 120.200 -0.057 0.000 2.068 67 E HA -0.580 3.738 4.350 -0.053 0.000 0.207 67 E C 2.349 178.913 176.600 -0.059 0.000 1.032 67 E CA 3.528 59.898 56.400 -0.050 0.000 0.839 67 E CB -0.319 29.364 29.700 -0.027 0.000 0.758 67 E HN -0.498 7.842 8.360 -0.032 0.000 0.457 68 K N -1.598 118.769 120.400 -0.054 0.000 2.097 68 K HA -0.333 4.155 4.320 -0.030 -0.186 0.214 68 K C 2.863 179.426 176.600 -0.062 0.000 1.052 68 K CA 3.190 59.449 56.287 -0.047 0.000 0.932 68 K CB -0.171 32.306 32.500 -0.038 0.000 0.716 68 K HN -0.283 7.939 8.250 -0.046 0.000 0.455 69 I N -1.497 119.005 120.570 -0.113 0.000 2.179 69 I HA -0.501 3.635 4.170 -0.057 0.000 0.242 69 I C 2.211 178.274 176.117 -0.091 0.000 1.088 69 I CA 3.676 64.908 61.300 -0.113 0.000 1.357 69 I CB -0.015 37.851 38.000 -0.223 0.000 1.051 69 I HN -0.101 7.941 8.210 -0.156 0.075 0.409 70 I N -0.885 119.617 120.570 -0.113 0.000 2.208 70 I HA -0.551 3.546 4.170 -0.122 0.000 0.245 70 I C 2.758 178.845 176.117 -0.051 0.000 1.097 70 I CA 3.514 64.757 61.300 -0.095 0.000 1.363 70 I CB -0.607 37.341 38.000 -0.087 0.000 1.051 70 I HN 0.108 8.057 8.210 -0.123 0.187 0.413 71 Q N -1.110 118.667 119.800 -0.039 0.000 2.135 71 Q HA -0.295 4.034 4.340 -0.018 0.000 0.204 71 Q C 1.850 177.846 176.000 -0.007 0.000 0.981 71 Q CA 3.098 58.889 55.803 -0.020 0.000 0.856 71 Q CB 0.232 28.960 28.738 -0.016 0.000 0.902 71 Q HN 0.606 8.649 8.270 -0.046 0.199 0.425 72 V N -8.321 111.591 119.914 -0.004 0.000 3.596 72 V HA 0.304 4.435 4.120 0.019 0.000 0.289 72 V C 0.529 176.643 176.094 0.033 0.000 1.336 72 V CA -0.967 61.344 62.300 0.018 0.000 1.137 72 V CB -0.429 31.410 31.823 0.026 0.000 0.966 72 V HN -0.783 7.292 8.190 -0.014 0.107 0.428 73 G N 1.101 109.906 108.800 0.009 0.000 2.625 73 G HA2 -0.189 3.802 3.960 0.052 0.000 0.214 73 G HA3 -0.189 3.792 3.960 -0.033 -0.042 0.214 73 G C -0.384 174.539 174.900 0.038 0.000 1.132 73 G CA 1.584 46.693 45.100 0.015 0.000 0.782 73 G HN 0.031 8.147 8.290 -0.014 0.165 0.538 74 N N -2.926 115.793 118.700 0.031 0.000 2.325 74 N HA -0.004 4.756 4.740 0.034 0.000 0.182 74 N C 0.090 175.629 175.510 0.047 0.000 1.088 74 N CA 0.713 53.783 53.050 0.034 0.000 0.879 74 N CB 0.575 39.074 38.487 0.020 0.000 0.983 74 N HN -0.218 8.105 8.380 0.023 0.071 0.471 75 R N -2.968 117.565 120.500 0.055 0.000 2.404 75 R HA 0.140 4.511 4.340 0.053 0.000 0.237 75 R C 0.682 177.032 176.300 0.083 0.000 0.907 75 R CA -0.190 55.946 56.100 0.059 0.000 1.063 75 R CB 1.035 31.363 30.300 0.046 0.000 1.134 75 R HN -0.283 7.840 8.270 0.055 0.180 0.529 76 I N 2.540 123.179 120.570 0.114 0.000 2.948 76 I HA -0.229 4.293 4.170 0.131 -0.274 0.290 76 I C -0.972 175.253 176.117 0.179 0.000 1.226 76 I CA 1.957 63.356 61.300 0.166 0.000 1.413 76 I CB 0.663 38.823 38.000 0.268 0.000 1.352 76 I HN -0.565 7.602 8.210 0.108 0.108 0.597 77 K N 3.086 123.575 120.400 0.149 0.000 2.527 77 K HA 0.345 4.805 4.320 0.232 0.000 0.260 77 K C -2.264 174.371 176.600 0.058 0.000 0.937 77 K CA -1.016 55.357 56.287 0.143 0.000 0.826 77 K CB 4.250 36.783 32.500 0.054 0.000 1.359 77 K HN 0.731 8.948 8.250 0.072 0.076 0.434 78 F N 2.262 122.197 119.950 -0.025 0.000 2.477 78 F HA 0.285 4.726 4.527 -0.143 0.000 0.335 78 F C -0.443 175.258 175.800 -0.165 0.000 1.130 78 F CA -0.725 57.242 58.000 -0.055 0.000 0.948 78 F CB 2.814 41.902 39.000 0.147 0.000 1.154 78 F HN 0.297 8.787 8.300 0.317 0.000 0.439 79 V N 5.584 125.279 119.914 -0.364 0.000 2.427 79 V HA 0.165 4.193 4.120 -0.153 0.000 0.286 79 V C -1.257 174.700 176.094 -0.228 0.000 1.034 79 V CA -0.739 61.337 62.300 -0.373 0.000 0.893 79 V CB 1.878 33.274 31.823 -0.712 0.000 0.982 79 V HN 0.026 7.768 8.190 -0.746 0.000 0.452 80 I N 6.442 126.972 120.570 -0.066 0.000 2.578 80 I HA 0.091 4.225 4.170 -0.061 0.000 0.284 80 I C -0.404 175.700 176.117 -0.021 0.000 1.156 80 I CA -1.967 59.315 61.300 -0.029 0.000 1.165 80 I CB -2.721 35.286 38.000 0.011 0.000 1.567 80 I HN 0.531 8.717 8.210 -0.040 0.000 0.546 81 K N 3.154 123.553 120.400 -0.002 0.000 2.113 81 K HA -0.299 4.037 4.320 0.026 0.000 0.208 81 K C -0.135 176.451 176.600 -0.023 0.000 1.047 81 K CA 2.373 58.670 56.287 0.017 0.000 0.928 81 K CB 0.279 32.813 32.500 0.058 0.000 0.716 81 K HN -0.384 7.870 8.250 0.007 0.000 0.446 82 R N -4.504 115.967 120.500 -0.049 0.000 2.680 82 R HA 0.418 4.724 4.340 -0.057 0.000 0.278 82 R C -1.997 174.264 176.300 -0.065 0.000 1.582 82 R CA -2.347 53.710 56.100 -0.071 0.000 1.177 82 R CB 0.476 30.709 30.300 -0.113 0.000 1.232 82 R HN -0.454 7.779 8.270 -0.059 0.002 0.528 83 P HA -0.073 4.354 4.420 0.010 0.000 0.222 83 P C 0.528 177.804 177.300 -0.039 0.000 1.153 83 P CA 1.627 64.714 63.100 -0.023 0.000 0.798 83 P CB 0.004 31.685 31.700 -0.032 0.000 0.796 84 E N -0.837 119.322 120.200 -0.069 0.000 2.130 84 E HA -0.274 4.007 4.350 -0.115 0.000 0.196 84 E C 1.955 178.511 176.600 -0.073 0.000 0.998 84 E CA 2.425 58.771 56.400 -0.090 0.000 0.806 84 E CB -1.810 27.834 29.700 -0.092 0.000 0.738 84 E HN 0.476 8.774 8.360 -0.070 0.020 0.459 85 L N -1.954 119.222 121.223 -0.078 0.000 2.089 85 L HA -0.362 3.925 4.340 -0.089 0.000 0.213 85 L C 1.684 178.564 176.870 0.016 0.000 1.079 85 L CA 2.215 57.011 54.840 -0.072 0.000 0.758 85 L CB -0.199 41.763 42.059 -0.162 0.000 0.891 85 L HN -0.795 7.370 8.230 -0.096 0.008 0.433 86 L N -6.629 114.623 121.223 0.047 0.000 2.156 86 L HA -0.158 4.263 4.340 0.135 0.000 0.208 86 L C 0.504 177.408 176.870 0.056 0.000 1.095 86 L CA 0.632 55.533 54.840 0.100 0.000 0.770 86 L CB -0.001 42.152 42.059 0.157 0.000 0.914 86 L HN -0.276 7.844 8.230 0.032 0.129 0.439 87 T N -2.240 112.307 114.554 -0.012 0.000 3.032 87 T HA -0.294 3.948 4.350 -0.180 -0.000 0.453 87 T C -1.074 173.637 174.700 0.019 0.000 0.774 87 T CA 1.107 63.169 62.100 -0.064 0.000 2.352 87 T CB -1.084 67.776 68.868 -0.014 0.000 1.663 87 T HN -0.325 7.744 8.240 -0.039 0.148 0.599 88 H N -0.123 118.956 119.070 0.016 0.000 2.881 88 H HA -0.226 4.329 4.556 -0.001 0.000 0.307 88 H C -0.980 174.360 175.328 0.019 0.000 1.064 88 H CA 0.342 56.396 56.048 0.010 0.000 1.094 88 H CB 0.379 30.146 29.762 0.008 0.000 1.048 88 H HN -0.208 7.948 8.280 -0.207 0.000 0.783 89 S N -0.826 114.975 115.700 0.169 0.000 3.429 89 S HA -0.020 4.511 4.470 0.103 0.000 0.237 89 S C -0.519 174.118 174.600 0.061 0.000 1.037 89 S CA 0.801 59.056 58.200 0.091 0.000 0.806 89 S CB 0.261 63.490 63.200 0.049 0.000 0.882 89 S HN 0.156 8.567 8.310 0.168 0.000 0.556 90 T N 1.159 115.729 114.554 0.027 0.000 2.934 90 T HA -0.174 4.181 4.350 0.008 0.000 0.321 90 T C -0.358 174.346 174.700 0.006 0.000 1.080 90 T CA 1.524 63.624 62.100 0.001 0.000 1.132 90 T CB 0.114 68.962 68.868 -0.034 0.000 1.039 90 T HN -0.239 8.011 8.240 0.017 0.000 0.543 91 T N 5.809 120.367 114.554 0.007 0.000 4.481 91 T HA -0.077 4.276 4.350 0.004 0.000 0.211 91 T C -1.003 173.702 174.700 0.008 0.000 0.923 91 T CA 0.540 62.647 62.100 0.012 0.000 1.441 91 T CB 0.056 68.942 68.868 0.030 0.000 0.771 91 T HN 0.006 8.249 8.240 0.005 0.000 0.586 92 E N 2.417 122.617 120.200 -0.001 0.000 2.560 92 E HA -0.375 3.973 4.350 -0.004 0.000 0.158 92 E C -2.039 174.564 176.600 0.005 0.000 1.709 92 E CA 1.644 58.044 56.400 0.000 0.000 0.653 92 E CB -0.723 28.977 29.700 0.001 0.000 1.090 92 E HN 0.345 8.699 8.360 -0.009 0.000 0.355 93 V N 1.211 121.128 119.914 0.005 0.000 2.882 93 V HA 0.250 4.375 4.120 0.008 0.000 0.295 93 V C -2.200 173.897 176.094 0.006 0.000 1.273 93 V CA -0.522 61.783 62.300 0.008 0.000 0.949 93 V CB 2.284 34.115 31.823 0.014 0.000 1.071 93 V HN -0.208 7.982 8.190 0.001 0.000 0.432 94 S N 8.599 124.302 115.700 0.006 0.000 2.496 94 S HA 0.309 4.781 4.470 0.004 0.000 0.221 94 S C -0.403 174.201 174.600 0.007 0.000 1.260 94 S CA 0.092 58.295 58.200 0.005 0.000 1.181 94 S CB 0.446 63.647 63.200 0.002 0.000 1.136 94 S HN 0.325 8.639 8.310 0.007 0.000 0.467 95 G N 2.762 111.567 108.800 0.009 0.000 2.357 95 G HA2 -0.063 3.902 3.960 0.009 0.000 0.643 95 G HA3 -0.063 3.902 3.960 0.009 0.000 0.643 95 G C -2.975 171.933 174.900 0.014 0.000 1.358 95 G CA -0.805 44.301 45.100 0.010 0.000 0.986 95 G HN -0.194 8.102 8.290 0.010 0.000 0.620 96 P HA 0.127 4.560 4.420 0.021 0.000 0.277 96 P C -1.292 176.019 177.300 0.018 0.000 1.354 96 P CA -0.344 62.767 63.100 0.019 0.000 0.891 96 P CB 0.115 31.826 31.700 0.019 0.000 1.058 97 S N 5.924 121.636 115.700 0.021 0.000 2.475 97 S HA 0.186 4.666 4.470 0.017 0.000 0.281 97 S C 1.043 175.657 174.600 0.023 0.000 1.198 97 S CA -0.148 58.063 58.200 0.020 0.000 1.063 97 S CB 1.273 64.485 63.200 0.020 0.000 0.972 97 S HN -0.051 8.272 8.310 0.023 0.000 0.486 98 S N 4.123 119.835 115.700 0.020 0.000 1.552 98 S HA -0.309 4.171 4.470 0.018 0.000 0.237 98 S C -0.225 174.388 174.600 0.023 0.000 0.756 98 S CA 1.569 59.782 58.200 0.021 0.000 1.349 98 S CB -0.001 63.215 63.200 0.025 0.000 1.675 98 S HN 0.676 8.997 8.310 0.017 0.000 0.517 99 G N 0.000 108.816 108.800 0.027 0.000 5.446 99 G HA2 0.000 nan 3.960 nan 0.000 0.244 99 G HA3 0.000 3.977 3.960 0.029 0.000 0.244 99 G CA 0.000 45.118 45.100 0.030 0.000 0.502 99 G HN 0.000 8.235 8.290 0.029 0.072 0.925