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 1wg4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGPP TRRSDFRVLV SGLPPSGSWQ DLKDHMREAG DVCYADVQKD DATA SEQUENCE GMGMVEYLRK EDMEYALRKL DDTKFRSHEG ETSYIRVYPE RSSGPSSG 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 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.906 174.900 0.009 0.000 0.946 1 G CA 0.000 45.105 45.100 0.007 0.000 0.502 2 S N 0.252 115.951 115.700 -0.003 0.000 4.074 2 S HA 0.056 4.534 4.470 0.014 0.000 0.220 2 S C -0.601 173.980 174.600 -0.031 0.000 1.164 2 S CA 0.026 58.225 58.200 -0.002 0.000 1.020 2 S CB 0.741 63.945 63.200 0.007 0.000 1.299 2 S HN 0.123 8.425 8.310 -0.012 0.000 0.509 3 S N -0.268 115.411 115.700 -0.035 0.000 3.215 3 S HA -0.187 4.257 4.470 -0.043 0.000 0.857 3 S C -1.000 173.565 174.600 -0.058 0.000 1.076 3 S CA 0.478 58.644 58.200 -0.056 0.000 1.173 3 S CB 0.284 63.429 63.200 -0.092 0.000 0.827 3 S HN -0.201 8.095 8.310 -0.023 0.000 0.258 4 G N 4.132 112.903 108.800 -0.049 0.000 2.078 4 G HA2 0.120 4.046 3.960 -0.056 0.000 0.297 4 G HA3 0.120 4.063 3.960 -0.028 0.000 0.297 4 G C -1.884 172.995 174.900 -0.034 0.000 1.370 4 G CA 0.145 45.220 45.100 -0.042 0.000 1.222 4 G HN 0.092 8.356 8.290 -0.043 0.000 0.586 5 S N 3.173 118.848 115.700 -0.041 0.000 2.564 5 S HA 0.279 4.734 4.470 -0.023 0.000 0.274 5 S C 0.595 175.178 174.600 -0.030 0.000 1.124 5 S CA -0.876 57.305 58.200 -0.031 0.000 0.869 5 S CB 2.126 65.307 63.200 -0.032 0.000 1.105 5 S HN -0.159 8.118 8.310 -0.054 0.000 0.472 6 S N 3.002 118.689 115.700 -0.021 0.000 2.338 6 S HA -0.081 4.378 4.470 -0.017 0.000 0.218 6 S C 1.643 176.231 174.600 -0.020 0.000 1.032 6 S CA 1.612 59.801 58.200 -0.017 0.000 0.999 6 S CB 0.269 63.462 63.200 -0.012 0.000 0.905 6 S HN 0.465 8.765 8.310 -0.017 0.000 0.439 7 G N 0.390 109.179 108.800 -0.018 0.000 2.877 7 G HA2 -0.161 3.791 3.960 -0.014 0.000 0.211 7 G HA3 -0.161 3.790 3.960 -0.016 0.000 0.211 7 G C -0.452 174.435 174.900 -0.023 0.000 1.367 7 G CA 0.375 45.464 45.100 -0.017 0.000 0.807 7 G HN -0.216 8.064 8.290 -0.017 0.000 0.666 8 G N 1.720 110.504 108.800 -0.027 0.000 2.422 8 G HA2 -0.143 3.794 3.960 -0.038 0.000 0.290 8 G HA3 -0.143 3.787 3.960 -0.050 0.000 0.290 8 G C -1.802 173.087 174.900 -0.019 0.000 1.059 8 G CA -0.524 44.554 45.100 -0.035 0.000 1.242 8 G HN -0.028 8.247 8.290 -0.025 0.000 0.520 9 P HA 0.305 4.724 4.420 -0.002 0.000 0.275 9 P C -1.864 175.448 177.300 0.020 0.000 1.266 9 P CA -1.868 61.232 63.100 0.000 0.000 0.793 9 P CB -0.434 31.263 31.700 -0.004 0.000 1.074 10 P HA 0.084 4.539 4.420 0.058 0.000 0.244 10 P C -1.257 176.043 177.300 -0.001 0.000 1.769 10 P CA -0.594 62.517 63.100 0.018 0.000 1.102 10 P CB -1.045 30.649 31.700 -0.010 0.000 1.937 11 T N 2.325 116.904 114.554 0.042 0.000 2.909 11 T HA 0.073 4.411 4.350 -0.021 0.000 0.286 11 T C -0.396 174.284 174.700 -0.032 0.000 1.002 11 T CA -1.344 60.765 62.100 0.015 0.000 1.074 11 T CB 1.676 70.567 68.868 0.038 0.000 0.984 11 T HN -0.121 8.152 8.240 0.104 0.030 0.495 12 R N 6.346 126.796 120.500 -0.084 0.000 2.396 12 R HA 0.191 4.366 4.340 -0.276 0.000 0.292 12 R C -0.159 176.092 176.300 -0.083 0.000 1.240 12 R CA -1.086 54.918 56.100 -0.161 0.000 1.270 12 R CB -0.334 29.853 30.300 -0.189 0.000 1.108 12 R HN 0.204 8.435 8.270 -0.064 0.000 0.573 13 R N 0.022 120.514 120.500 -0.013 0.000 2.170 13 R HA -0.251 4.096 4.340 0.012 0.000 0.242 13 R C -0.470 175.826 176.300 -0.006 0.000 1.145 13 R CA 1.243 57.353 56.100 0.018 0.000 0.984 13 R CB 0.210 30.553 30.300 0.072 0.000 0.869 13 R HN 0.356 8.655 8.270 0.049 0.000 0.455 14 S N -6.208 109.463 115.700 -0.047 0.000 2.685 14 S HA 0.137 4.579 4.470 -0.046 0.000 0.282 14 S C -1.188 173.307 174.600 -0.176 0.000 1.159 14 S CA -0.583 57.583 58.200 -0.057 0.000 0.833 14 S CB 3.050 66.285 63.200 0.058 0.000 1.151 14 S HN -0.718 7.509 8.310 -0.088 0.031 0.485 15 D N 1.205 121.407 120.400 -0.331 0.000 2.525 15 D HA 0.042 4.492 4.640 -0.316 0.000 0.248 15 D C -0.486 175.573 176.300 -0.402 0.000 1.000 15 D CA 0.744 54.461 54.000 -0.472 0.000 0.923 15 D CB 0.596 40.953 40.800 -0.739 0.000 1.101 15 D HN 0.427 8.559 8.370 -0.397 0.000 0.493 16 F N 0.793 120.744 119.950 0.002 0.000 2.468 16 F HA -0.001 4.540 4.527 0.022 0.000 0.356 16 F C -0.829 174.995 175.800 0.040 0.000 1.167 16 F CA -0.072 57.952 58.000 0.039 0.000 1.135 16 F CB -1.397 37.654 39.000 0.086 0.000 1.197 16 F HN -0.172 7.732 8.300 -0.661 0.000 0.569 17 R N 2.674 123.234 120.500 0.099 0.000 2.950 17 R HA 0.829 5.207 4.340 -0.041 -0.063 0.253 17 R C -1.679 174.612 176.300 -0.015 0.000 1.168 17 R CA -2.052 54.034 56.100 -0.023 0.000 1.014 17 R CB 4.095 34.307 30.300 -0.146 0.000 1.228 17 R HN -0.161 8.147 8.270 0.062 0.000 0.487 18 V N -5.229 114.617 119.914 -0.115 0.000 2.569 18 V HA 0.507 4.657 4.120 -0.134 -0.111 0.301 18 V C -1.971 173.949 176.094 -0.291 0.000 1.044 18 V CA -1.808 60.408 62.300 -0.140 0.000 0.874 18 V CB 2.520 34.342 31.823 -0.001 0.000 1.002 18 V HN 0.540 8.623 8.190 -0.180 0.000 0.424 19 L N 6.594 127.486 121.223 -0.551 0.000 2.319 19 L HA 0.170 4.262 4.340 -0.413 0.000 0.280 19 L C -1.113 175.316 176.870 -0.734 0.000 1.099 19 L CA -0.576 53.815 54.840 -0.750 0.000 0.828 19 L CB 0.615 42.044 42.059 -1.049 0.000 1.150 19 L HN 0.980 8.724 8.230 -0.639 0.103 0.442 20 V N 5.356 125.102 119.914 -0.280 0.000 2.417 20 V HA 0.791 5.162 4.120 -0.012 -0.259 0.291 20 V C -0.872 175.257 176.094 0.058 0.000 1.024 20 V CA -2.017 60.235 62.300 -0.081 0.000 0.861 20 V CB 2.141 33.879 31.823 -0.141 0.000 0.985 20 V HN 0.003 8.065 8.190 -0.213 0.000 0.436 21 S N 5.179 120.990 115.700 0.186 0.000 2.549 21 S HA 0.648 5.318 4.470 0.102 -0.139 0.280 21 S C -0.722 173.937 174.600 0.098 0.000 1.109 21 S CA -1.250 57.041 58.200 0.152 0.000 0.905 21 S CB 2.471 65.797 63.200 0.209 0.000 1.081 21 S HN -0.293 8.162 8.310 0.242 0.000 0.477 22 G N 3.443 112.291 108.800 0.081 0.000 2.167 22 G HA2 -0.344 3.666 3.960 0.083 0.000 0.194 22 G HA3 -0.344 3.810 3.960 0.101 -0.134 0.194 22 G C -1.244 173.719 174.900 0.105 0.000 1.027 22 G CA -0.074 45.080 45.100 0.090 0.000 0.717 22 G HN 0.719 8.967 8.290 0.075 0.086 0.501 23 L N -0.034 121.241 121.223 0.086 0.000 2.453 23 L HA 0.206 4.648 4.340 0.170 0.000 0.261 23 L C -1.248 175.714 176.870 0.153 0.000 1.179 23 L CA -1.689 53.225 54.840 0.123 0.000 0.813 23 L CB 0.187 42.279 42.059 0.056 0.000 1.110 23 L HN 0.080 8.187 8.230 0.066 0.162 0.466 24 P HA 0.316 4.810 4.420 0.123 0.000 0.276 24 P C -1.522 175.852 177.300 0.124 0.000 1.261 24 P CA -1.899 61.293 63.100 0.154 0.000 0.800 24 P CB -0.939 30.850 31.700 0.147 0.000 1.066 25 P HA 0.041 4.506 4.420 0.075 0.000 0.233 25 P C -0.497 176.858 177.300 0.091 0.000 1.167 25 P CA 1.613 64.761 63.100 0.079 0.000 0.770 25 P CB 0.063 31.800 31.700 0.062 0.000 0.837 26 S N -2.198 113.570 115.700 0.113 0.000 2.526 26 S HA 0.065 4.627 4.470 0.153 0.000 0.220 26 S C 0.270 174.940 174.600 0.117 0.000 1.017 26 S CA 0.557 58.854 58.200 0.162 0.000 0.930 26 S CB 1.436 64.769 63.200 0.221 0.000 0.856 26 S HN 0.032 8.365 8.310 0.111 0.044 0.497 27 G N 1.804 110.696 108.800 0.153 0.000 2.474 27 G HA2 -0.173 3.945 3.960 0.263 0.000 0.233 27 G HA3 -0.173 4.081 3.960 0.489 0.000 0.233 27 G C -1.246 173.741 174.900 0.144 0.000 1.278 27 G CA -0.014 45.261 45.100 0.292 0.000 0.861 27 G HN -0.082 8.170 8.290 0.162 0.136 0.567 28 S N 0.788 116.593 115.700 0.175 0.000 2.810 28 S HA 0.227 4.668 4.470 -0.049 0.000 0.315 28 S C 0.520 175.150 174.600 0.049 0.000 1.138 28 S CA -1.699 56.472 58.200 -0.048 0.000 0.889 28 S CB 3.125 66.115 63.200 -0.349 0.000 1.236 28 S HN 0.052 8.615 8.310 0.422 0.000 0.548 29 W N -2.067 119.239 121.300 0.011 0.000 2.630 29 W HA 0.057 4.684 4.660 -0.056 0.000 0.271 29 W C 0.154 176.683 176.519 0.017 0.000 1.244 29 W CA 1.837 59.169 57.345 -0.021 0.000 1.353 29 W CB -0.926 28.501 29.460 -0.055 0.000 1.080 29 W HN 0.223 8.108 8.180 -0.492 0.000 0.594 30 Q N 1.726 121.108 119.800 -0.697 0.000 1.975 30 Q HA -0.430 3.684 4.340 -0.376 0.000 0.205 30 Q C 2.164 178.128 176.000 -0.061 0.000 0.990 30 Q CA 4.030 59.486 55.803 -0.578 0.000 0.845 30 Q CB -0.505 27.709 28.738 -0.875 0.000 0.913 30 Q HN -0.114 7.321 8.270 -1.392 0.000 0.420 31 D N -1.441 118.959 120.400 0.001 0.000 2.117 31 D HA -0.224 4.495 4.640 0.132 0.000 0.197 31 D C 2.484 179.054 176.300 0.450 0.000 0.987 31 D CA 2.956 57.084 54.000 0.215 0.000 0.829 31 D CB -0.057 40.861 40.800 0.196 0.000 0.961 31 D HN -0.696 7.614 8.370 -0.099 0.000 0.460 32 L N -0.206 121.253 121.223 0.394 0.000 1.990 32 L HA -0.459 3.733 4.340 -0.248 0.000 0.213 32 L C 1.355 178.295 176.870 0.117 0.000 1.072 32 L CA 3.080 57.907 54.840 -0.023 0.000 0.755 32 L CB -0.233 41.623 42.059 -0.337 0.000 0.889 32 L HN -0.779 7.655 8.230 0.339 0.000 0.432 33 K N -0.332 120.170 120.400 0.170 0.000 1.978 33 K HA -0.509 3.887 4.320 0.127 0.000 0.214 33 K C 1.806 178.524 176.600 0.196 0.000 1.049 33 K CA 4.024 60.418 56.287 0.178 0.000 0.939 33 K CB -0.284 32.359 32.500 0.238 0.000 0.721 33 K HN 0.491 8.742 8.250 0.205 0.122 0.441 34 D N -3.643 116.872 120.400 0.192 0.000 2.254 34 D HA -0.294 4.429 4.640 0.137 0.000 0.201 34 D C 1.697 178.115 176.300 0.196 0.000 0.998 34 D CA 2.888 56.988 54.000 0.166 0.000 0.885 34 D CB -0.640 40.241 40.800 0.136 0.000 0.915 34 D HN -0.077 8.401 8.370 0.181 0.000 0.460 35 H N -1.534 117.632 119.070 0.160 0.000 2.287 35 H HA -0.158 4.492 4.556 0.157 0.000 0.309 35 H C 2.045 177.462 175.328 0.148 0.000 1.059 35 H CA 2.773 58.921 56.048 0.166 0.000 1.357 35 H CB 0.874 30.776 29.762 0.233 0.000 1.409 35 H HN -0.835 7.495 8.280 0.358 0.164 0.515 36 M N -0.613 119.204 119.600 0.362 0.000 2.144 36 M HA -0.361 4.335 4.480 0.359 0.000 0.260 36 M C 2.137 178.655 176.300 0.363 0.000 1.067 36 M CA 2.396 57.879 55.300 0.305 0.000 1.095 36 M CB -1.312 31.365 32.600 0.128 0.000 1.365 36 M HN 0.538 8.879 8.290 0.277 0.115 0.406 37 R N -2.791 117.876 120.500 0.278 0.000 2.244 37 R HA -0.310 4.246 4.340 0.360 0.000 0.252 37 R C 1.756 178.183 176.300 0.212 0.000 1.177 37 R CA 1.917 58.175 56.100 0.264 0.000 1.004 37 R CB -0.696 29.704 30.300 0.168 0.000 0.873 37 R HN 0.544 8.821 8.270 0.229 0.131 0.469 38 E N -1.863 118.458 120.200 0.201 0.000 2.200 38 E HA -0.409 4.006 4.350 0.107 0.000 0.211 38 E C 1.302 177.985 176.600 0.139 0.000 1.048 38 E CA 2.718 59.221 56.400 0.171 0.000 0.851 38 E CB -0.246 29.575 29.700 0.202 0.000 0.747 38 E HN 0.013 8.329 8.360 0.219 0.175 0.462 39 A N -2.017 120.867 122.820 0.107 0.000 1.823 39 A HA -0.178 3.819 4.320 -0.539 0.000 0.214 39 A C 0.153 177.472 177.584 -0.442 0.000 1.227 39 A CA 2.595 54.443 52.037 -0.316 0.000 0.616 39 A CB 0.113 18.701 19.000 -0.686 0.000 0.874 39 A HN -0.045 8.245 8.150 0.248 0.009 0.455 40 G N -2.995 105.649 108.800 -0.261 0.000 3.420 40 G HA2 0.144 4.008 3.960 -0.160 0.000 0.183 40 G HA3 0.144 4.320 3.960 -0.173 -0.320 0.183 40 G C -1.908 173.042 174.900 0.083 0.000 1.315 40 G CA -0.193 44.830 45.100 -0.127 0.000 0.958 40 G HN -0.339 7.847 8.290 -0.173 0.000 0.745 41 D N 1.363 121.847 120.400 0.140 0.000 2.217 41 D HA 0.291 5.009 4.640 0.129 0.000 0.243 41 D C -1.064 175.375 176.300 0.232 0.000 1.054 41 D CA -0.844 53.249 54.000 0.155 0.000 0.838 41 D CB 2.216 43.071 40.800 0.092 0.000 1.162 41 D HN -0.281 8.274 8.370 0.113 -0.117 0.472 42 V N 3.368 123.370 119.914 0.148 0.000 2.350 42 V HA 0.308 4.619 4.120 0.008 -0.186 0.276 42 V C 0.740 176.859 176.094 0.040 0.000 1.028 42 V CA -2.203 60.129 62.300 0.052 0.000 0.860 42 V CB -0.557 31.271 31.823 0.008 0.000 0.990 42 V HN 0.348 8.614 8.190 0.126 0.000 0.453 43 C N 5.770 125.095 119.300 0.043 0.000 2.590 43 C HA 0.112 4.589 4.460 0.029 0.000 0.272 43 C C -0.632 174.382 174.990 0.040 0.000 1.338 43 C CA -0.918 58.127 59.018 0.046 0.000 1.746 43 C CB 1.543 29.324 27.740 0.070 0.000 2.020 43 C HN 0.295 8.550 8.230 0.041 0.000 0.531 44 Y N 1.413 121.647 120.300 -0.111 0.000 2.442 44 Y HA 0.059 4.515 4.550 -0.156 0.000 0.344 44 Y C -2.600 173.201 175.900 -0.165 0.000 0.976 44 Y CA -0.287 57.725 58.100 -0.146 0.000 1.040 44 Y CB 3.389 41.766 38.460 -0.139 0.000 1.228 44 Y HN -0.832 7.494 8.280 0.077 0.000 0.451 45 A N 6.942 129.563 122.820 -0.332 0.000 2.497 45 A HA 0.546 5.064 4.320 -0.008 -0.203 0.280 45 A C -2.455 174.904 177.584 -0.375 0.000 1.065 45 A CA -0.615 51.314 52.037 -0.180 0.000 0.781 45 A CB 2.278 21.250 19.000 -0.047 0.000 1.289 45 A HN 0.193 7.877 8.150 -0.778 0.000 0.415 46 D N 2.622 122.945 120.400 -0.128 0.000 2.645 46 D HA 0.341 4.784 4.640 -0.328 0.000 0.228 46 D C -2.464 173.859 176.300 0.039 0.000 1.148 46 D CA -0.771 53.151 54.000 -0.130 0.000 0.860 46 D CB 4.307 45.076 40.800 -0.051 0.000 1.548 46 D HN 0.318 8.705 8.370 0.027 0.000 0.460 47 V N 1.096 121.059 119.914 0.081 0.000 2.888 47 V HA 0.317 4.573 4.120 0.056 -0.102 0.309 47 V C -2.594 173.548 176.094 0.079 0.000 1.114 47 V CA -2.178 60.181 62.300 0.097 0.000 0.940 47 V CB 2.991 34.905 31.823 0.151 0.000 1.021 47 V HN 0.118 8.346 8.190 0.064 0.000 0.426 48 Q N 6.447 126.281 119.800 0.056 0.000 2.495 48 Q HA 0.487 4.859 4.340 0.053 0.000 0.283 48 Q C -1.376 174.654 176.000 0.050 0.000 1.097 48 Q CA -1.571 54.262 55.803 0.049 0.000 0.836 48 Q CB 3.036 31.796 28.738 0.037 0.000 1.426 48 Q HN 0.536 8.834 8.270 0.046 0.000 0.459 49 K N -1.245 119.182 120.400 0.045 0.000 2.244 49 K HA -0.295 4.054 4.320 0.049 0.000 0.242 49 K C 0.885 177.511 176.600 0.044 0.000 1.082 49 K CA 1.383 57.696 56.287 0.044 0.000 0.841 49 K CB 0.009 32.532 32.500 0.038 0.000 1.129 49 K HN 0.293 8.567 8.250 0.040 0.000 0.516 50 D N -2.039 118.387 120.400 0.043 0.000 3.821 50 D HA -0.373 4.290 4.640 0.039 0.000 0.204 50 D C -0.878 175.453 176.300 0.051 0.000 1.303 50 D CA 2.459 56.485 54.000 0.043 0.000 2.340 50 D CB -0.382 40.441 40.800 0.039 0.000 1.233 50 D HN 0.347 8.742 8.370 0.042 0.000 0.420 51 G N -2.818 106.014 108.800 0.054 0.000 2.519 51 G HA2 -0.137 3.889 3.960 0.069 0.000 0.229 51 G HA3 -0.137 3.977 3.960 0.068 -0.114 0.229 51 G C -1.254 173.677 174.900 0.052 0.000 1.333 51 G CA -0.373 44.764 45.100 0.062 0.000 0.939 51 G HN 0.238 8.486 8.290 0.050 0.072 0.501 52 M N 0.082 119.707 119.600 0.042 0.000 2.724 52 M HA 0.864 5.511 4.480 0.041 -0.142 0.310 52 M C -1.739 174.565 176.300 0.007 0.000 1.217 52 M CA -0.863 54.457 55.300 0.033 0.000 0.894 52 M CB 5.151 37.777 32.600 0.043 0.000 1.719 52 M HN -0.745 7.571 8.290 0.043 0.000 0.479 53 G N -1.530 107.258 108.800 -0.019 0.000 2.682 53 G HA2 0.810 4.881 3.960 -0.003 0.000 0.290 53 G HA3 0.810 4.726 3.960 -0.074 0.000 0.290 53 G C -2.927 171.938 174.900 -0.057 0.000 1.425 53 G CA -0.208 44.870 45.100 -0.037 0.000 0.807 53 G HN 0.714 8.912 8.290 -0.019 0.080 0.482 54 M N 0.188 119.767 119.600 -0.036 0.000 2.325 54 M HA 0.579 5.136 4.480 -0.122 -0.150 0.285 54 M C -2.697 173.599 176.300 -0.007 0.000 1.119 54 M CA 0.062 55.331 55.300 -0.050 0.000 0.959 54 M CB 4.701 37.289 32.600 -0.019 0.000 1.737 54 M HN 0.578 8.864 8.290 -0.005 0.000 0.486 55 V N 0.700 120.551 119.914 -0.104 0.000 2.841 55 V HA 0.886 5.239 4.120 -0.012 -0.240 0.310 55 V C -1.865 174.066 176.094 -0.273 0.000 1.090 55 V CA -3.118 59.089 62.300 -0.155 0.000 0.930 55 V CB 3.095 34.769 31.823 -0.249 0.000 1.014 55 V HN 0.166 8.259 8.190 -0.163 0.000 0.425 56 E N 2.467 122.532 120.200 -0.225 0.000 2.222 56 E HA 0.482 4.814 4.350 -0.205 -0.105 0.267 56 E C -1.298 175.183 176.600 -0.199 0.000 0.884 56 E CA -1.512 54.773 56.400 -0.193 0.000 0.764 56 E CB 3.877 33.521 29.700 -0.094 0.000 1.169 56 E HN -0.030 8.270 8.360 -0.100 0.000 0.413 57 Y N 1.327 121.689 120.300 0.103 0.000 2.519 57 Y HA 0.532 5.323 4.550 0.075 -0.197 0.324 57 Y C 0.373 176.355 175.900 0.137 0.000 1.214 57 Y CA -0.534 57.625 58.100 0.099 0.000 1.260 57 Y CB 2.169 40.676 38.460 0.079 0.000 1.311 57 Y HN 0.827 9.207 8.280 0.166 0.000 0.505 58 L N -3.770 117.625 121.223 0.287 0.000 2.513 58 L HA 0.122 4.596 4.340 0.224 0.000 0.222 58 L C 0.199 177.154 176.870 0.141 0.000 1.096 58 L CA 0.564 55.521 54.840 0.196 0.000 0.857 58 L CB 0.342 42.474 42.059 0.120 0.000 1.026 58 L HN 0.226 8.627 8.230 0.286 0.000 0.469 59 R N -2.519 118.006 120.500 0.040 0.000 2.740 59 R HA 0.313 4.533 4.340 -0.201 0.000 0.282 59 R C -0.214 175.831 176.300 -0.424 0.000 0.969 59 R CA -2.181 53.805 56.100 -0.189 0.000 0.918 59 R CB 1.228 31.420 30.300 -0.180 0.000 1.175 59 R HN -0.872 7.535 8.270 0.093 -0.082 0.464 60 K N 4.360 124.244 120.400 -0.860 0.000 1.985 60 K HA -0.370 3.198 4.320 -1.254 0.000 0.210 60 K C 1.271 177.642 176.600 -0.381 0.000 1.047 60 K CA 3.905 59.599 56.287 -0.988 0.000 0.932 60 K CB -0.293 31.576 32.500 -1.052 0.000 0.716 60 K HN 0.648 8.414 8.250 -0.807 0.000 0.439 61 E N -1.438 118.586 120.200 -0.294 0.000 2.086 61 E HA -0.374 3.909 4.350 -0.111 0.000 0.205 61 E C 1.826 178.323 176.600 -0.171 0.000 1.027 61 E CA 3.789 60.088 56.400 -0.169 0.000 0.830 61 E CB -0.901 28.711 29.700 -0.147 0.000 0.751 61 E HN 0.411 8.583 8.360 -0.314 0.000 0.456 62 D N -0.946 119.260 120.400 -0.323 0.000 2.154 62 D HA -0.297 4.001 4.640 -0.571 0.000 0.190 62 D C 2.279 178.245 176.300 -0.558 0.000 1.003 62 D CA 3.001 56.647 54.000 -0.589 0.000 0.849 62 D CB -0.817 39.477 40.800 -0.843 0.000 0.942 62 D HN 0.280 8.456 8.370 -0.324 0.000 0.446 63 M N 0.412 119.858 119.600 -0.257 0.000 2.180 63 M HA -0.546 4.176 4.480 0.403 0.000 0.260 63 M C 1.636 177.989 176.300 0.090 0.000 1.071 63 M CA 4.248 59.626 55.300 0.130 0.000 1.096 63 M CB -0.069 32.676 32.600 0.243 0.000 1.276 63 M HN -0.391 7.709 8.290 -0.184 0.079 0.426 64 E N -1.537 118.691 120.200 0.047 0.000 2.070 64 E HA -0.495 3.893 4.350 0.062 0.000 0.197 64 E C 2.087 178.718 176.600 0.052 0.000 1.004 64 E CA 3.278 59.707 56.400 0.048 0.000 0.805 64 E CB -0.237 29.478 29.700 0.024 0.000 0.744 64 E HN -0.598 7.768 8.360 0.011 0.000 0.451 65 Y N 1.216 121.457 120.300 -0.097 0.000 2.014 65 Y HA -0.606 3.904 4.550 -0.066 0.000 0.270 65 Y C 1.362 177.227 175.900 -0.060 0.000 1.145 65 Y CA 3.662 61.705 58.100 -0.095 0.000 1.106 65 Y CB -0.155 38.209 38.460 -0.161 0.000 0.968 65 Y HN 0.653 8.872 8.280 0.112 0.129 0.484 66 A N -2.169 120.806 122.820 0.260 0.000 1.940 66 A HA -0.420 4.004 4.320 0.173 0.000 0.219 66 A C 2.282 179.927 177.584 0.101 0.000 1.176 66 A CA 2.997 55.158 52.037 0.208 0.000 0.631 66 A CB -0.554 18.635 19.000 0.316 0.000 0.814 66 A HN 0.473 8.674 8.150 0.262 0.106 0.446 67 L N -1.783 119.502 121.223 0.103 0.000 1.971 67 L HA -0.592 3.806 4.340 0.096 0.000 0.215 67 L C 2.565 179.450 176.870 0.024 0.000 1.072 67 L CA 3.524 58.411 54.840 0.078 0.000 0.758 67 L CB -0.346 41.763 42.059 0.084 0.000 0.889 67 L HN 0.541 8.654 8.230 0.121 0.189 0.433 68 R N -1.890 118.595 120.500 -0.025 0.000 2.060 68 R HA -0.181 4.143 4.340 -0.027 0.000 0.225 68 R C 2.296 178.535 176.300 -0.103 0.000 1.155 68 R CA 1.708 57.772 56.100 -0.060 0.000 0.930 68 R CB -0.914 29.336 30.300 -0.083 0.000 0.829 68 R HN 0.355 8.503 8.270 -0.031 0.103 0.433 69 K N -2.733 117.537 120.400 -0.216 0.000 2.030 69 K HA -0.323 3.859 4.320 -0.230 0.000 0.222 69 K C 1.606 178.149 176.600 -0.096 0.000 1.056 69 K CA 2.808 58.944 56.287 -0.252 0.000 0.957 69 K CB -0.304 31.863 32.500 -0.554 0.000 0.727 69 K HN 0.012 8.077 8.250 -0.309 0.000 0.452 70 L N -4.642 116.564 121.223 -0.029 0.000 1.973 70 L HA -0.252 4.140 4.340 0.087 0.000 0.208 70 L C 0.268 177.137 176.870 -0.001 0.000 1.073 70 L CA 0.999 55.869 54.840 0.050 0.000 0.746 70 L CB 0.042 42.175 42.059 0.122 0.000 0.891 70 L HN -0.251 7.838 8.230 -0.030 0.124 0.433 71 D N -1.068 119.331 120.400 -0.001 0.000 4.554 71 D HA -0.443 4.211 4.640 0.019 -0.002 0.185 71 D C -1.059 175.199 176.300 -0.070 0.000 1.202 71 D CA 1.482 55.474 54.000 -0.013 0.000 0.870 71 D CB -0.197 40.593 40.800 -0.017 0.000 1.028 71 D HN -0.349 7.924 8.370 0.017 0.107 0.550 72 D N 0.217 120.556 120.400 -0.103 0.000 5.167 72 D HA -0.384 4.223 4.640 -0.254 -0.119 0.237 72 D C -1.475 174.611 176.300 -0.357 0.000 1.278 72 D CA 1.395 55.230 54.000 -0.274 0.000 1.266 72 D CB 0.152 40.767 40.800 -0.307 0.000 0.704 72 D HN -0.073 8.355 8.370 -0.050 -0.089 0.350 73 T N 0.307 114.656 114.554 -0.340 0.000 2.812 73 T HA 0.274 4.515 4.350 -0.182 0.000 0.294 73 T C -1.786 172.871 174.700 -0.072 0.000 1.159 73 T CA -1.440 60.561 62.100 -0.166 0.000 1.008 73 T CB 2.724 71.634 68.868 0.070 0.000 1.289 73 T HN 0.236 8.298 8.240 -0.297 0.000 0.514 74 K N 2.346 122.844 120.400 0.163 0.000 2.257 74 K HA 0.171 4.849 4.320 0.370 -0.136 0.270 74 K C -1.076 175.695 176.600 0.284 0.000 1.098 74 K CA -0.954 55.505 56.287 0.287 0.000 0.943 74 K CB 0.426 33.103 32.500 0.295 0.000 1.316 74 K HN 0.065 8.432 8.250 0.195 0.000 0.447 75 F N 8.220 128.209 119.950 0.065 0.000 2.420 75 F HA 0.112 4.686 4.527 0.078 0.000 0.352 75 F C -1.695 174.152 175.800 0.078 0.000 1.108 75 F CA -1.387 56.627 58.000 0.024 0.000 1.162 75 F CB 2.232 41.180 39.000 -0.088 0.000 1.118 75 F HN 0.377 8.878 8.300 0.336 0.000 0.510 76 R N 8.824 129.005 120.500 -0.532 0.000 2.229 76 R HA 0.253 4.548 4.340 -0.311 -0.142 0.328 76 R C -0.468 175.323 176.300 -0.847 0.000 1.009 76 R CA -1.090 54.717 56.100 -0.488 0.000 0.864 76 R CB 1.616 31.792 30.300 -0.206 0.000 1.085 76 R HN 0.212 8.286 8.270 -0.328 0.000 0.453 77 S N 5.987 121.355 115.700 -0.554 0.000 2.626 77 S HA 0.089 4.225 4.470 -0.558 0.000 0.257 77 S C 0.899 175.432 174.600 -0.111 0.000 1.288 77 S CA -0.472 57.527 58.200 -0.336 0.000 0.980 77 S CB 1.963 65.130 63.200 -0.056 0.000 0.975 77 S HN 0.589 8.583 8.310 -0.340 0.112 0.577 78 H N -2.492 116.484 119.070 -0.157 0.000 2.555 78 H HA 0.097 4.578 4.556 -0.124 0.000 0.269 78 H C 0.877 176.153 175.328 -0.086 0.000 0.988 78 H CA 0.741 56.721 56.048 -0.114 0.000 1.178 78 H CB 0.024 29.729 29.762 -0.096 0.000 1.373 78 H HN 0.254 8.704 8.280 0.284 0.000 0.588 79 E N -1.294 118.831 120.200 -0.125 0.000 2.465 79 E HA 0.030 4.182 4.350 -0.329 0.000 0.195 79 E C 0.521 177.056 176.600 -0.110 0.000 1.028 79 E CA -0.522 55.755 56.400 -0.205 0.000 0.899 79 E CB 0.301 29.921 29.700 -0.133 0.000 1.032 79 E HN -0.513 7.824 8.360 0.064 0.061 0.468 80 G N -0.177 108.566 108.800 -0.094 0.000 2.498 80 G HA2 -0.456 3.455 3.960 -0.080 0.000 0.229 80 G HA3 -0.456 3.462 3.960 -0.069 0.000 0.229 80 G C -0.378 174.481 174.900 -0.070 0.000 1.156 80 G CA 0.814 45.867 45.100 -0.078 0.000 0.680 80 G HN -0.277 7.791 8.290 -0.095 0.165 0.512 81 E N 1.599 121.767 120.200 -0.053 0.000 2.521 81 E HA -0.174 4.160 4.350 -0.026 0.000 0.269 81 E C -0.982 175.588 176.600 -0.051 0.000 1.182 81 E CA 1.728 58.108 56.400 -0.033 0.000 1.053 81 E CB 0.294 29.990 29.700 -0.007 0.000 1.013 81 E HN -0.426 7.805 8.360 -0.049 0.099 0.470 82 T N -5.203 109.344 114.554 -0.013 0.000 2.841 82 T HA 0.899 5.425 4.350 -0.045 -0.203 0.296 82 T C -0.919 173.829 174.700 0.080 0.000 1.166 82 T CA -2.233 59.873 62.100 0.010 0.000 1.007 82 T CB 3.012 71.894 68.868 0.023 0.000 1.253 82 T HN -0.134 8.108 8.240 0.004 0.000 0.511 83 S N -1.882 113.916 115.700 0.163 0.000 2.552 83 S HA 0.202 4.765 4.470 0.154 0.000 0.272 83 S C -2.420 172.377 174.600 0.329 0.000 1.150 83 S CA -0.416 57.910 58.200 0.209 0.000 0.849 83 S CB 3.030 66.347 63.200 0.197 0.000 1.113 83 S HN 0.208 8.634 8.310 0.192 0.000 0.458 84 Y N 3.296 123.645 120.300 0.082 0.000 2.504 84 Y HA 0.394 5.219 4.550 0.079 -0.228 0.351 84 Y C 0.009 175.946 175.900 0.061 0.000 0.988 84 Y CA -1.380 56.762 58.100 0.070 0.000 1.239 84 Y CB -0.194 38.296 38.460 0.050 0.000 1.128 84 Y HN 0.373 8.850 8.280 0.329 0.000 0.525 85 I N 1.428 122.028 120.570 0.051 0.000 2.354 85 I HA 0.854 5.295 4.170 0.052 -0.240 0.292 85 I C -0.933 175.155 176.117 -0.049 0.000 0.989 85 I CA -2.024 59.276 61.300 0.000 0.000 1.188 85 I CB 2.018 39.977 38.000 -0.069 0.000 1.342 85 I HN 0.075 8.292 8.210 0.012 0.000 0.457 86 R N 5.928 126.447 120.500 0.032 0.000 2.500 86 R HA 0.247 4.665 4.340 -0.019 -0.090 0.277 86 R C -1.458 174.955 176.300 0.189 0.000 1.026 86 R CA -1.095 55.047 56.100 0.070 0.000 1.058 86 R CB 2.284 32.624 30.300 0.067 0.000 1.078 86 R HN -0.030 8.287 8.270 0.079 0.000 0.509 87 V N 1.933 121.950 119.914 0.171 0.000 2.350 87 V HA 0.577 4.882 4.120 0.061 -0.148 0.285 87 V C -1.065 175.170 176.094 0.236 0.000 1.014 87 V CA -1.003 61.380 62.300 0.138 0.000 0.831 87 V CB 0.380 32.243 31.823 0.066 0.000 1.000 87 V HN 0.326 8.637 8.190 0.111 -0.054 0.433 88 Y N 3.185 123.492 120.300 0.011 0.000 2.588 88 Y HA 0.560 5.124 4.550 0.023 0.000 0.343 88 Y C -3.537 172.379 175.900 0.027 0.000 1.065 88 Y CA -3.180 54.930 58.100 0.018 0.000 1.038 88 Y CB 0.348 38.811 38.460 0.005 0.000 1.297 88 Y HN 0.324 8.403 8.280 -0.336 0.000 0.467 89 P HA 0.167 4.565 4.420 -0.036 0.000 0.279 89 P C -1.273 176.040 177.300 0.021 0.000 1.282 89 P CA -0.895 62.219 63.100 0.022 0.000 0.788 89 P CB 1.137 32.882 31.700 0.075 0.000 1.139 90 E N 0.086 120.282 120.200 -0.007 0.000 2.133 90 E HA 0.047 4.421 4.350 0.039 0.000 0.274 90 E C -0.831 175.785 176.600 0.027 0.000 0.930 90 E CA -0.687 55.714 56.400 0.001 0.000 0.770 90 E CB 0.621 30.287 29.700 -0.056 0.000 1.104 90 E HN 0.110 8.463 8.360 -0.012 0.000 0.403 91 R N 4.724 125.256 120.500 0.053 0.000 2.803 91 R HA 0.336 4.690 4.340 0.024 0.000 0.276 91 R C -1.154 175.160 176.300 0.025 0.000 0.978 91 R CA -0.987 55.136 56.100 0.038 0.000 0.939 91 R CB 0.992 31.322 30.300 0.049 0.000 1.179 91 R HN 0.292 8.612 8.270 0.083 0.000 0.472 92 S N 1.714 117.421 115.700 0.012 0.000 2.240 92 S HA -0.058 4.418 4.470 0.010 0.000 0.234 92 S C -1.219 173.381 174.600 0.000 0.000 0.850 92 S CA -0.154 58.049 58.200 0.005 0.000 1.015 92 S CB 0.725 63.924 63.200 -0.002 0.000 1.268 92 S HN -0.042 8.274 8.310 0.010 0.000 0.384 93 S N 2.247 117.949 115.700 0.003 0.000 3.275 93 S HA -0.208 4.263 4.470 0.002 0.000 0.385 93 S C 0.165 174.764 174.600 -0.001 0.000 0.887 93 S CA 0.269 58.470 58.200 0.000 0.000 1.346 93 S CB 0.261 63.460 63.200 -0.002 0.000 0.955 93 S HN 0.281 8.595 8.310 0.006 0.000 0.587 94 G N 2.144 110.945 108.800 0.002 0.000 2.614 94 G HA2 0.041 4.000 3.960 -0.002 0.000 0.239 94 G HA3 0.041 4.004 3.960 0.004 0.000 0.239 94 G C -0.634 174.265 174.900 -0.001 0.000 1.240 94 G CA -1.274 43.827 45.100 0.001 0.000 0.842 94 G HN -0.177 8.116 8.290 0.005 0.000 0.584 95 P HA -0.056 4.362 4.420 -0.004 0.000 0.215 95 P C 0.675 177.975 177.300 -0.000 0.000 1.157 95 P CA 0.397 63.495 63.100 -0.003 0.000 0.856 95 P CB 0.391 32.088 31.700 -0.006 0.000 0.786 96 S N -1.571 114.130 115.700 0.002 0.000 1.552 96 S HA -0.221 4.252 4.470 0.006 0.000 0.237 96 S C -0.824 173.778 174.600 0.003 0.000 0.756 96 S CA 1.639 59.841 58.200 0.004 0.000 1.349 96 S CB -0.811 62.391 63.200 0.004 0.000 1.675 96 S HN 0.311 8.623 8.310 0.003 0.000 0.517 97 S N 1.241 116.942 115.700 0.002 0.000 2.562 97 S HA 0.154 4.625 4.470 0.002 0.000 0.274 97 S C -0.968 173.632 174.600 -0.000 0.000 1.160 97 S CA -0.373 57.828 58.200 0.001 0.000 0.933 97 S CB 2.585 65.786 63.200 0.002 0.000 1.100 97 S HN -0.136 8.103 8.310 0.001 0.071 0.468 98 G N 0.000 108.799 108.800 -0.001 0.000 5.446 98 G HA2 0.000 nan 3.960 nan 0.000 0.244 98 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 98 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 98 G HN 0.000 8.290 8.290 -0.000 0.000 0.925