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 2ej7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMVD YYEVLDVPRQ ASSEAIKKAY RKLALKWHPD KNPENKEEAE DATA SEQUENCE RRFKQVAEAY EVLSDAKKRD IYDRYGSGPS 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 3.979 3.960 0.031 0.000 0.244 1 G C 0.000 174.920 174.900 0.033 0.000 0.946 1 G CA 0.000 45.117 45.100 0.029 0.000 0.502 2 S N 0.010 115.728 115.700 0.029 0.000 2.355 2 S HA -0.090 4.399 4.470 0.031 0.000 0.222 2 S C 0.772 175.396 174.600 0.040 0.000 1.031 2 S CA 1.300 59.519 58.200 0.032 0.000 0.993 2 S CB 0.394 63.610 63.200 0.027 0.000 0.859 2 S HN 0.336 8.661 8.310 0.026 0.000 0.453 3 S N -1.392 114.331 115.700 0.039 0.000 3.171 3 S HA 0.120 4.625 4.470 0.058 0.000 0.258 3 S C 0.332 174.958 174.600 0.044 0.000 1.083 3 S CA 0.357 58.584 58.200 0.046 0.000 0.801 3 S CB 1.129 64.353 63.200 0.041 0.000 0.831 3 S HN -0.202 8.128 8.310 0.033 0.000 0.462 4 G N 0.988 109.808 108.800 0.034 0.000 1.930 4 G HA2 0.021 4.001 3.960 0.033 0.000 0.054 4 G HA3 0.021 4.000 3.960 0.031 0.000 0.054 4 G C -1.628 173.285 174.900 0.021 0.000 0.902 4 G CA -0.339 44.779 45.100 0.030 0.000 1.168 4 G HN -0.172 8.136 8.290 0.030 0.000 0.383 5 S N -0.389 115.320 115.700 0.015 0.000 2.535 5 S HA 0.046 4.522 4.470 0.010 0.000 0.272 5 S C -1.376 173.225 174.600 0.002 0.000 1.149 5 S CA -0.581 57.624 58.200 0.010 0.000 0.888 5 S CB 1.832 65.038 63.200 0.011 0.000 1.110 5 S HN -0.130 8.188 8.310 0.014 0.000 0.463 6 S N 3.089 118.790 115.700 0.001 0.000 2.474 6 S HA 0.290 4.754 4.470 -0.010 0.000 0.321 6 S C -0.026 174.571 174.600 -0.004 0.000 1.080 6 S CA -0.454 57.743 58.200 -0.004 0.000 1.106 6 S CB -0.172 63.027 63.200 -0.003 0.000 0.984 6 S HN 0.352 8.664 8.310 0.003 0.000 0.464 7 G N 5.964 114.759 108.800 -0.007 0.000 1.927 7 G HA2 -0.187 3.770 3.960 -0.006 0.000 0.076 7 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.076 7 G C -1.118 173.778 174.900 -0.007 0.000 0.850 7 G CA -0.234 44.863 45.100 -0.006 0.000 1.089 7 G HN 0.181 8.464 8.290 -0.011 0.000 0.317 8 M N 1.035 120.632 119.600 -0.005 0.000 2.055 8 M HA 0.377 4.854 4.480 -0.005 0.000 0.279 8 M C -1.364 174.932 176.300 -0.007 0.000 1.236 8 M CA 0.471 55.768 55.300 -0.005 0.000 1.074 8 M CB 1.020 33.618 32.600 -0.004 0.000 1.394 8 M HN -0.349 7.939 8.290 -0.003 0.000 0.492 9 V N 1.009 120.915 119.914 -0.014 0.000 2.380 9 V HA 0.127 4.248 4.120 0.003 0.000 0.272 9 V C -1.561 174.500 176.094 -0.055 0.000 1.011 9 V CA -0.351 61.943 62.300 -0.010 0.000 0.826 9 V CB 1.325 33.156 31.823 0.013 0.000 1.040 9 V HN 0.021 8.198 8.190 -0.021 0.000 0.441 10 D N 6.437 126.837 120.400 0.001 0.000 2.393 10 D HA 0.210 4.831 4.640 -0.031 0.000 0.232 10 D C 0.756 177.123 176.300 0.112 0.000 1.192 10 D CA -2.050 51.971 54.000 0.035 0.000 0.882 10 D CB 0.120 40.983 40.800 0.106 0.000 1.038 10 D HN 0.031 8.416 8.370 0.025 0.000 0.499 11 Y N 4.656 124.980 120.300 0.040 0.000 1.967 11 Y HA -0.597 3.886 4.550 -0.112 0.000 0.255 11 Y C 1.871 177.759 175.900 -0.020 0.000 1.197 11 Y CA 2.273 60.307 58.100 -0.110 0.000 1.088 11 Y CB -1.593 36.651 38.460 -0.361 0.000 0.917 11 Y HN -0.101 7.784 8.280 -0.657 0.000 0.497 12 Y N -3.937 116.528 120.300 0.276 0.000 2.096 12 Y HA -0.520 4.141 4.550 0.184 0.000 0.278 12 Y C 2.391 178.374 175.900 0.138 0.000 1.192 12 Y CA 4.162 62.372 58.100 0.184 0.000 1.143 12 Y CB -1.247 37.301 38.460 0.146 0.000 0.963 12 Y HN -0.185 8.240 8.280 0.124 -0.071 0.505 13 E N -2.653 117.711 120.200 0.274 0.000 2.285 13 E HA -0.213 4.236 4.350 0.165 0.000 0.194 13 E C 1.879 178.561 176.600 0.136 0.000 0.997 13 E CA 2.143 58.645 56.400 0.171 0.000 0.845 13 E CB -0.121 29.653 29.700 0.124 0.000 0.782 13 E HN -0.198 8.249 8.360 0.298 0.092 0.491 14 V N -1.304 118.695 119.914 0.142 0.000 2.719 14 V HA -0.263 3.896 4.120 0.065 0.000 0.252 14 V C 0.808 176.982 176.094 0.132 0.000 1.065 14 V CA 2.376 64.739 62.300 0.106 0.000 1.086 14 V CB -0.095 31.792 31.823 0.108 0.000 0.700 14 V HN 0.242 8.262 8.190 0.174 0.274 0.467 15 L N -5.568 115.754 121.223 0.166 0.000 2.628 15 L HA -0.033 4.440 4.340 0.222 0.000 0.229 15 L C -0.939 176.041 176.870 0.183 0.000 1.137 15 L CA -0.784 54.176 54.840 0.199 0.000 0.909 15 L CB -0.810 41.377 42.059 0.213 0.000 1.137 15 L HN -0.015 8.317 8.230 0.171 0.000 0.470 16 D N -2.294 118.204 120.400 0.164 0.000 2.705 16 D HA -0.284 4.436 4.640 0.134 0.000 0.240 16 D C -1.017 175.372 176.300 0.149 0.000 1.137 16 D CA 1.436 55.523 54.000 0.145 0.000 0.677 16 D CB -1.186 39.695 40.800 0.135 0.000 1.049 16 D HN -0.600 7.671 8.370 0.159 0.195 0.427 17 V N -7.556 112.466 119.914 0.180 0.000 3.049 17 V HA 0.612 4.821 4.120 0.148 0.000 0.309 17 V C -2.811 173.410 176.094 0.213 0.000 1.148 17 V CA -3.274 59.140 62.300 0.191 0.000 0.990 17 V CB 2.239 34.196 31.823 0.224 0.000 1.039 17 V HN 0.171 8.482 8.190 0.201 0.000 0.430 18 P HA 0.212 4.659 4.420 0.045 0.000 0.273 18 P C 0.491 177.784 177.300 -0.012 0.000 1.250 18 P CA -0.753 62.385 63.100 0.064 0.000 0.793 18 P CB 0.840 32.559 31.700 0.031 0.000 1.011 19 R N -1.358 118.986 120.500 -0.261 0.000 2.120 19 R HA -0.345 2.936 4.340 -1.765 0.000 0.234 19 R C 0.691 176.709 176.300 -0.470 0.000 1.123 19 R CA 3.111 58.748 56.100 -0.771 0.000 0.975 19 R CB -0.412 29.554 30.300 -0.556 0.000 0.866 19 R HN 0.497 8.661 8.270 -0.177 0.000 0.446 20 Q N -4.795 114.905 119.800 -0.167 0.000 2.360 20 Q HA -0.012 4.295 4.340 -0.055 0.000 0.202 20 Q C -0.046 175.979 176.000 0.042 0.000 0.915 20 Q CA -0.420 55.352 55.803 -0.051 0.000 0.943 20 Q CB -0.697 28.016 28.738 -0.042 0.000 1.064 20 Q HN -0.078 8.088 8.270 -0.134 0.024 0.511 21 A N 1.672 124.550 122.820 0.097 0.000 2.580 21 A HA -0.217 4.167 4.320 0.107 0.000 0.244 21 A C -0.753 176.922 177.584 0.151 0.000 1.045 21 A CA 0.655 52.781 52.037 0.149 0.000 0.761 21 A CB 0.251 19.387 19.000 0.226 0.000 0.962 21 A HN -0.503 7.470 8.150 0.072 0.221 0.512 22 S N 1.972 117.738 115.700 0.111 0.000 2.580 22 S HA -0.005 4.520 4.470 0.092 0.000 0.274 22 S C 1.763 176.429 174.600 0.111 0.000 1.329 22 S CA -0.917 57.341 58.200 0.097 0.000 1.036 22 S CB 1.318 64.561 63.200 0.072 0.000 0.919 22 S HN 0.001 8.369 8.310 0.097 0.000 0.515 23 S N 5.839 121.596 115.700 0.095 0.000 2.393 23 S HA -0.431 4.094 4.470 0.092 0.000 0.235 23 S C 1.869 176.548 174.600 0.131 0.000 1.061 23 S CA 4.219 62.477 58.200 0.096 0.000 1.129 23 S CB 0.019 63.257 63.200 0.063 0.000 1.011 23 S HN 0.586 8.944 8.310 0.081 0.000 0.436 24 E N 1.002 121.266 120.200 0.107 0.000 2.130 24 E HA -0.367 4.055 4.350 0.119 0.000 0.196 24 E C 1.552 178.222 176.600 0.116 0.000 0.998 24 E CA 2.844 59.308 56.400 0.107 0.000 0.806 24 E CB -0.342 29.404 29.700 0.077 0.000 0.738 24 E HN 0.469 8.881 8.360 0.087 0.000 0.459 25 A N -1.552 121.336 122.820 0.114 0.000 2.066 25 A HA -0.137 4.243 4.320 0.099 0.000 0.218 25 A C 2.438 180.114 177.584 0.153 0.000 1.157 25 A CA 2.619 54.726 52.037 0.117 0.000 0.670 25 A CB -0.677 18.387 19.000 0.107 0.000 0.804 25 A HN 0.108 8.203 8.150 0.106 0.119 0.453 26 I N -1.773 118.910 120.570 0.188 0.000 2.400 26 I HA -0.464 3.841 4.170 0.225 0.000 0.248 26 I C 1.553 177.868 176.117 0.330 0.000 1.109 26 I CA 3.378 64.825 61.300 0.245 0.000 1.425 26 I CB 0.109 38.239 38.000 0.216 0.000 1.094 26 I HN -0.038 8.109 8.210 0.174 0.167 0.425 27 K N -0.173 120.436 120.400 0.348 0.000 2.062 27 K HA -0.257 4.059 4.320 -0.007 0.000 0.205 27 K C 2.077 178.720 176.600 0.071 0.000 1.051 27 K CA 3.477 59.904 56.287 0.234 0.000 0.941 27 K CB -0.345 32.347 32.500 0.321 0.000 0.719 27 K HN 0.248 8.680 8.250 0.303 0.000 0.440 28 K N -1.137 119.319 120.400 0.093 0.000 2.283 28 K HA -0.205 4.125 4.320 0.017 0.000 0.202 28 K C 1.376 178.003 176.600 0.045 0.000 1.048 28 K CA 2.553 58.869 56.287 0.048 0.000 0.948 28 K CB -0.220 32.314 32.500 0.056 0.000 0.742 28 K HN -0.017 8.309 8.250 0.127 0.000 0.458 29 A N -3.045 119.830 122.820 0.092 0.000 2.147 29 A HA -0.007 4.356 4.320 0.073 0.000 0.211 29 A C 0.398 178.054 177.584 0.119 0.000 1.160 29 A CA 1.444 53.543 52.037 0.103 0.000 0.781 29 A CB 0.107 19.188 19.000 0.135 0.000 0.842 29 A HN -0.542 7.547 8.150 0.127 0.137 0.475 30 Y N 0.409 120.686 120.300 -0.037 0.000 2.266 30 Y HA -0.136 4.421 4.550 0.011 0.000 0.294 30 Y C 1.024 176.852 175.900 -0.121 0.000 1.127 30 Y CA 1.899 59.946 58.100 -0.088 0.000 1.140 30 Y CB 0.876 39.200 38.460 -0.227 0.000 1.071 30 Y HN -0.646 7.568 8.280 0.157 0.160 0.525 31 R N -1.563 118.596 120.500 -0.568 0.000 2.204 31 R HA -0.487 3.306 4.340 -0.912 0.000 0.253 31 R C 2.253 178.339 176.300 -0.357 0.000 1.172 31 R CA 4.101 59.857 56.100 -0.573 0.000 0.994 31 R CB -0.401 29.744 30.300 -0.258 0.000 0.874 31 R HN 0.473 8.486 8.270 -0.243 0.110 0.462 32 K N -2.602 117.672 120.400 -0.210 0.000 2.167 32 K HA -0.186 4.062 4.320 -0.120 0.000 0.203 32 K C 0.773 177.326 176.600 -0.079 0.000 1.052 32 K CA 2.302 58.520 56.287 -0.114 0.000 0.956 32 K CB -0.633 31.838 32.500 -0.048 0.000 0.735 32 K HN -0.242 7.868 8.250 -0.170 0.038 0.451 33 L N -1.340 119.856 121.223 -0.046 0.000 2.102 33 L HA -0.091 4.373 4.340 0.208 0.000 0.202 33 L C 1.812 178.789 176.870 0.179 0.000 1.076 33 L CA 1.997 56.932 54.840 0.158 0.000 0.761 33 L CB 0.073 42.291 42.059 0.264 0.000 0.921 33 L HN -0.112 7.931 8.230 -0.105 0.123 0.444 34 A N -2.233 120.537 122.820 -0.083 0.000 1.986 34 A HA -0.343 4.335 4.320 0.597 0.000 0.220 34 A C 0.740 178.433 177.584 0.183 0.000 1.171 34 A CA 3.056 55.186 52.037 0.155 0.000 0.640 34 A CB -0.305 18.498 19.000 -0.328 0.000 0.811 34 A HN 0.294 8.073 8.150 -0.439 0.108 0.451 35 L N -6.917 114.284 121.223 -0.036 0.000 2.554 35 L HA 0.012 4.270 4.340 -0.137 0.000 0.225 35 L C 0.292 177.114 176.870 -0.080 0.000 1.104 35 L CA 0.368 55.148 54.840 -0.101 0.000 0.866 35 L CB 0.336 42.294 42.059 -0.167 0.000 1.047 35 L HN -0.633 7.498 8.230 -0.119 0.028 0.468 36 K N -0.689 119.672 120.400 -0.065 0.000 2.211 36 K HA -0.145 4.037 4.320 -0.230 0.000 0.201 36 K C 0.957 177.358 176.600 -0.332 0.000 1.052 36 K CA 2.086 58.236 56.287 -0.229 0.000 0.973 36 K CB 0.789 33.112 32.500 -0.294 0.000 0.766 36 K HN -0.463 7.582 8.250 0.001 0.206 0.466 37 W N -2.705 118.629 121.300 0.057 0.000 3.102 37 W HA 0.065 4.752 4.660 0.044 0.000 0.401 37 W C -1.403 175.138 176.519 0.037 0.000 1.070 37 W CA -1.034 56.355 57.345 0.074 0.000 1.921 37 W CB 0.325 29.860 29.460 0.125 0.000 1.118 37 W HN -0.022 8.329 8.180 0.285 0.000 0.647 38 H N 2.159 121.212 119.070 -0.027 0.000 2.815 38 H HA 0.044 4.234 4.556 -0.609 0.000 0.350 38 H C -0.629 174.593 175.328 -0.177 0.000 1.080 38 H CA 1.188 57.043 56.048 -0.322 0.000 1.433 38 H CB 2.411 31.921 29.762 -0.420 0.000 1.432 38 H HN -0.140 8.137 8.280 0.125 0.078 0.592 39 P HA -0.058 4.335 4.420 -0.045 0.000 0.223 39 P C -0.249 177.041 177.300 -0.017 0.000 1.151 39 P CA 2.084 65.109 63.100 -0.126 0.000 0.787 39 P CB 0.648 32.244 31.700 -0.173 0.000 0.788 40 D N -2.955 117.521 120.400 0.127 0.000 2.348 40 D HA -0.050 4.616 4.640 0.044 0.000 0.211 40 D C 1.042 177.361 176.300 0.031 0.000 0.998 40 D CA 1.745 55.810 54.000 0.109 0.000 0.873 40 D CB 0.107 40.997 40.800 0.150 0.000 0.925 40 D HN -0.473 8.059 8.370 0.337 0.040 0.524 41 K N -3.040 117.378 120.400 0.029 0.000 2.365 41 K HA 0.148 4.437 4.320 -0.053 0.000 0.195 41 K C 0.436 177.011 176.600 -0.042 0.000 1.079 41 K CA 0.028 56.292 56.287 -0.038 0.000 0.979 41 K CB 1.536 33.992 32.500 -0.073 0.000 0.929 41 K HN -0.661 7.473 8.250 0.089 0.169 0.523 42 N N 1.037 119.722 118.700 -0.025 0.000 2.955 42 N HA 0.547 5.377 4.740 -0.051 -0.120 0.242 42 N C -2.408 173.097 175.510 -0.009 0.000 1.123 42 N CA -1.923 51.108 53.050 -0.031 0.000 0.949 42 N CB 0.614 39.086 38.487 -0.026 0.000 1.214 42 N HN -0.229 8.149 8.380 -0.003 0.000 0.504 43 P HA -0.121 4.297 4.420 -0.003 0.000 0.214 43 P C 1.325 178.625 177.300 -0.001 0.000 1.162 43 P CA 2.331 65.427 63.100 -0.007 0.000 0.874 43 P CB 0.478 32.171 31.700 -0.012 0.000 0.784 44 E N 0.034 120.231 120.200 -0.005 0.000 2.110 44 E HA -0.292 4.059 4.350 0.003 0.000 0.193 44 E C 0.257 176.865 176.600 0.014 0.000 0.988 44 E CA 2.310 58.711 56.400 0.001 0.000 0.804 44 E CB -1.614 28.082 29.700 -0.007 0.000 0.745 44 E HN 0.588 8.940 8.360 -0.014 0.000 0.458 45 N N -2.391 116.319 118.700 0.018 0.000 2.273 45 N HA 0.037 4.809 4.740 0.053 0.000 0.231 45 N C 0.076 175.626 175.510 0.067 0.000 1.134 45 N CA -0.910 52.169 53.050 0.049 0.000 0.856 45 N CB -0.460 38.061 38.487 0.057 0.000 1.068 45 N HN -0.162 8.208 8.380 0.003 0.012 0.510 46 K N 0.557 120.982 120.400 0.041 0.000 2.127 46 K HA -0.477 3.929 4.320 0.038 -0.063 0.208 46 K C 1.403 178.036 176.600 0.054 0.000 1.047 46 K CA 4.130 60.440 56.287 0.038 0.000 0.927 46 K CB 0.005 32.516 32.500 0.018 0.000 0.716 46 K HN -0.579 7.484 8.250 0.026 0.203 0.450 47 E N -3.829 116.402 120.200 0.052 0.000 2.085 47 E HA -0.312 4.064 4.350 0.042 0.000 0.194 47 E C 1.706 178.350 176.600 0.074 0.000 0.994 47 E CA 2.430 58.861 56.400 0.052 0.000 0.801 47 E CB -0.758 28.968 29.700 0.043 0.000 0.743 47 E HN 0.366 8.740 8.360 0.046 0.013 0.453 48 E N -0.286 119.979 120.200 0.109 0.000 2.033 48 E HA -0.174 4.234 4.350 0.097 0.000 0.189 48 E C 2.034 178.758 176.600 0.208 0.000 0.979 48 E CA 1.882 58.372 56.400 0.150 0.000 0.802 48 E CB 0.294 30.127 29.700 0.221 0.000 0.763 48 E HN -0.519 7.809 8.360 0.107 0.096 0.449 49 A N -0.346 122.641 122.820 0.279 0.000 1.948 49 A HA -0.327 4.341 4.320 0.593 0.008 0.220 49 A C 2.234 179.948 177.584 0.217 0.000 1.177 49 A CA 3.340 55.582 52.037 0.341 0.000 0.636 49 A CB -0.943 18.191 19.000 0.223 0.000 0.815 49 A HN 0.476 8.660 8.150 0.231 0.105 0.449 50 E N -3.695 116.579 120.200 0.123 0.000 2.267 50 E HA -0.300 4.101 4.350 0.086 0.000 0.197 50 E C 1.922 178.586 176.600 0.106 0.000 0.998 50 E CA 2.482 58.938 56.400 0.093 0.000 0.830 50 E CB -0.022 29.709 29.700 0.051 0.000 0.751 50 E HN 0.060 8.362 8.360 0.107 0.122 0.491 51 R N -2.833 117.717 120.500 0.082 0.000 2.123 51 R HA 0.041 4.397 4.340 0.026 0.000 0.209 51 R C 2.191 178.486 176.300 -0.007 0.000 1.078 51 R CA 2.250 58.367 56.100 0.029 0.000 1.028 51 R CB 0.695 30.997 30.300 0.004 0.000 0.939 51 R HN -0.339 7.816 8.270 0.094 0.172 0.463 52 R N -0.201 120.281 120.500 -0.029 0.000 2.096 52 R HA -0.260 3.907 4.340 -0.287 0.000 0.235 52 R C 2.169 178.457 176.300 -0.019 0.000 1.127 52 R CA 2.732 58.711 56.100 -0.202 0.000 0.968 52 R CB -0.279 29.669 30.300 -0.587 0.000 0.861 52 R HN 0.228 8.517 8.270 0.032 0.000 0.440 53 F N 0.329 120.288 119.950 0.015 0.000 2.293 53 F HA -0.231 4.365 4.527 0.114 0.000 0.300 53 F C 0.979 176.793 175.800 0.024 0.000 1.086 53 F CA 3.127 61.161 58.000 0.056 0.000 1.375 53 F CB -0.102 38.907 39.000 0.014 0.000 1.045 53 F HN 0.441 8.809 8.300 0.314 0.120 0.516 54 K N -2.050 118.301 120.400 -0.082 0.000 2.057 54 K HA -0.361 3.801 4.320 -0.263 0.000 0.206 54 K C 2.469 178.958 176.600 -0.184 0.000 1.050 54 K CA 3.274 59.462 56.287 -0.166 0.000 0.935 54 K CB -0.650 31.815 32.500 -0.058 0.000 0.715 54 K HN -0.590 7.546 8.250 0.050 0.143 0.439 55 Q N -0.820 118.904 119.800 -0.127 0.000 2.137 55 Q HA -0.133 4.156 4.340 -0.084 0.000 0.198 55 Q C 2.305 178.245 176.000 -0.100 0.000 0.960 55 Q CA 2.840 58.586 55.803 -0.096 0.000 0.847 55 Q CB -0.229 28.468 28.738 -0.070 0.000 0.915 55 Q HN -0.659 7.548 8.270 -0.104 0.000 0.448 56 V N 2.064 121.930 119.914 -0.081 0.000 2.295 56 V HA -0.492 3.670 4.120 0.070 0.000 0.246 56 V C 1.812 177.926 176.094 0.033 0.000 1.049 56 V CA 3.706 66.032 62.300 0.044 0.000 1.024 56 V CB -0.674 31.251 31.823 0.171 0.000 0.648 56 V HN 0.013 8.146 8.190 -0.095 0.000 0.447 57 A N -1.142 121.575 122.820 -0.173 0.000 1.883 57 A HA -0.346 4.016 4.320 0.070 0.000 0.217 57 A C 1.704 179.097 177.584 -0.318 0.000 1.186 57 A CA 3.433 55.328 52.037 -0.237 0.000 0.624 57 A CB -0.948 17.682 19.000 -0.617 0.000 0.822 57 A HN 0.028 7.854 8.150 -0.361 0.108 0.444 58 E N -0.982 119.011 120.200 -0.345 0.000 2.110 58 E HA -0.344 3.766 4.350 -0.400 0.000 0.193 58 E C 2.015 178.154 176.600 -0.768 0.000 0.988 58 E CA 2.400 58.534 56.400 -0.443 0.000 0.804 58 E CB -0.445 29.056 29.700 -0.332 0.000 0.745 58 E HN -0.583 7.590 8.360 -0.311 0.000 0.458 59 A N -0.047 122.373 122.820 -0.666 0.000 1.845 59 A HA -0.348 2.850 4.320 -1.871 0.000 0.215 59 A C 1.510 178.702 177.584 -0.654 0.000 1.195 59 A CA 3.372 54.923 52.037 -0.809 0.000 0.616 59 A CB -0.662 18.239 19.000 -0.164 0.000 0.832 59 A HN -0.223 7.594 8.150 -0.388 0.101 0.443 60 Y N -0.376 119.525 120.300 -0.664 0.000 2.293 60 Y HA -0.392 3.834 4.550 -0.540 0.000 0.291 60 Y C 2.052 177.576 175.900 -0.627 0.000 1.137 60 Y CA 2.958 60.596 58.100 -0.770 0.000 1.202 60 Y CB 0.226 37.645 38.460 -1.735 0.000 0.990 60 Y HN -0.178 7.869 8.280 -0.388 0.000 0.537 61 E N -1.735 118.087 120.200 -0.629 0.000 2.268 61 E HA -0.273 3.757 4.350 -0.534 0.000 0.195 61 E C 1.297 177.594 176.600 -0.505 0.000 0.995 61 E CA 2.400 58.488 56.400 -0.519 0.000 0.836 61 E CB -0.210 29.276 29.700 -0.356 0.000 0.763 61 E HN 0.170 8.183 8.360 -0.548 0.017 0.491 62 V N -1.086 118.464 119.914 -0.606 0.000 2.672 62 V HA -0.199 3.713 4.120 -0.347 0.000 0.242 62 V C 0.715 176.593 176.094 -0.361 0.000 1.059 62 V CA 2.144 64.151 62.300 -0.489 0.000 1.081 62 V CB 0.524 31.924 31.823 -0.706 0.000 0.752 62 V HN -0.666 6.920 8.190 -0.738 0.162 0.472 63 L N -2.837 118.122 121.223 -0.440 0.000 2.068 63 L HA -0.279 3.947 4.340 -0.191 0.000 0.204 63 L C 2.552 179.237 176.870 -0.308 0.000 1.076 63 L CA 3.032 57.683 54.840 -0.314 0.000 0.753 63 L CB -0.271 41.572 42.059 -0.361 0.000 0.910 63 L HN 0.192 8.077 8.230 -0.574 0.000 0.439 64 S N -2.685 112.673 115.700 -0.570 0.000 2.440 64 S HA -0.298 3.940 4.470 -0.385 0.000 0.238 64 S C 0.129 174.507 174.600 -0.371 0.000 1.010 64 S CA 2.168 59.988 58.200 -0.633 0.000 0.972 64 S CB 0.180 62.437 63.200 -1.572 0.000 0.774 64 S HN -0.117 7.616 8.310 -0.759 0.122 0.501 65 D N 2.359 122.566 120.400 -0.321 0.000 2.313 65 D HA 0.046 4.581 4.640 -0.174 0.000 0.247 65 D C -0.016 176.223 176.300 -0.101 0.000 1.094 65 D CA 0.063 53.949 54.000 -0.190 0.000 0.925 65 D CB 2.192 42.884 40.800 -0.180 0.000 1.188 65 D HN -0.583 7.405 8.370 -0.378 0.154 0.430 66 A N 3.273 126.057 122.820 -0.060 0.000 2.147 66 A HA -0.039 4.274 4.320 -0.011 0.000 0.211 66 A C 0.725 178.310 177.584 0.001 0.000 1.160 66 A CA 1.817 53.843 52.037 -0.020 0.000 0.781 66 A CB 0.294 19.286 19.000 -0.013 0.000 0.842 66 A HN 0.403 8.513 8.150 -0.066 0.000 0.475 67 K N -0.950 119.445 120.400 -0.009 0.000 2.190 67 K HA 0.005 4.343 4.320 0.029 0.000 0.202 67 K C 1.914 178.534 176.600 0.032 0.000 1.045 67 K CA 2.152 58.447 56.287 0.014 0.000 0.976 67 K CB 0.162 32.663 32.500 0.001 0.000 0.849 67 K HN -0.418 8.033 8.250 -0.032 -0.219 0.468 68 K N 0.323 120.723 120.400 -0.001 0.000 2.057 68 K HA -0.276 4.070 4.320 0.043 0.000 0.206 68 K C 2.417 179.068 176.600 0.085 0.000 1.050 68 K CA 3.797 60.092 56.287 0.014 0.000 0.935 68 K CB -0.717 31.737 32.500 -0.077 0.000 0.715 68 K HN 0.103 8.331 8.250 -0.036 0.000 0.439 69 R N -0.937 119.593 120.500 0.051 0.000 2.070 69 R HA -0.437 4.020 4.340 0.194 -0.001 0.232 69 R C 1.440 177.854 176.300 0.189 0.000 1.138 69 R CA 4.413 60.592 56.100 0.130 0.000 0.936 69 R CB -0.332 30.005 30.300 0.061 0.000 0.839 69 R HN -0.123 8.141 8.270 -0.011 0.000 0.429 70 D N -1.655 118.817 120.400 0.120 0.000 2.133 70 D HA -0.287 4.403 4.640 0.083 0.000 0.192 70 D C 2.433 178.808 176.300 0.125 0.000 1.001 70 D CA 3.870 57.929 54.000 0.098 0.000 0.844 70 D CB -0.227 40.614 40.800 0.069 0.000 0.944 70 D HN -0.477 7.943 8.370 0.083 0.000 0.447 71 I N -0.543 120.141 120.570 0.191 0.000 2.226 71 I HA -0.518 3.901 4.170 0.416 0.000 0.245 71 I C 1.449 177.775 176.117 0.350 0.000 1.100 71 I CA 3.898 65.389 61.300 0.319 0.000 1.374 71 I CB 0.004 38.162 38.000 0.263 0.000 1.057 71 I HN -0.589 7.717 8.210 0.162 0.001 0.413 72 Y N 1.202 121.600 120.300 0.164 0.000 2.089 72 Y HA -0.448 4.394 4.550 0.152 -0.200 0.282 72 Y C 2.255 178.226 175.900 0.118 0.000 1.139 72 Y CA 1.911 60.102 58.100 0.151 0.000 1.123 72 Y CB -0.156 38.413 38.460 0.180 0.000 0.980 72 Y HN 0.024 8.452 8.280 0.367 0.073 0.493 73 D N -1.740 118.685 120.400 0.043 0.000 2.133 73 D HA -0.300 4.214 4.640 -0.210 0.000 0.195 73 D C 1.995 178.194 176.300 -0.169 0.000 0.997 73 D CA 3.114 57.063 54.000 -0.084 0.000 0.840 73 D CB 0.174 41.011 40.800 0.062 0.000 0.947 73 D HN 0.022 8.546 8.370 0.257 0.000 0.452 74 R N -2.130 118.270 120.500 -0.168 0.000 2.070 74 R HA -0.220 3.924 4.340 -0.328 0.000 0.227 74 R C 2.234 178.264 176.300 -0.450 0.000 1.147 74 R CA 2.799 58.663 56.100 -0.394 0.000 0.924 74 R CB 0.639 30.561 30.300 -0.630 0.000 0.827 74 R HN -0.313 7.908 8.270 -0.068 0.008 0.431 75 Y N -5.548 114.731 120.300 -0.035 0.000 2.265 75 Y HA -0.018 4.506 4.550 -0.043 0.000 0.290 75 Y C 1.410 177.269 175.900 -0.070 0.000 1.137 75 Y CA 0.833 58.913 58.100 -0.035 0.000 1.147 75 Y CB 1.050 39.511 38.460 0.002 0.000 1.104 75 Y HN -0.096 8.035 8.280 -0.080 0.101 0.514 76 G N -1.689 107.211 108.800 0.167 0.000 3.405 76 G HA2 -0.251 3.691 3.960 -0.078 0.000 0.246 76 G HA3 -0.251 3.657 3.960 -0.087 0.000 0.246 76 G C -1.425 173.654 174.900 0.299 0.000 1.852 76 G CA -0.244 44.902 45.100 0.077 0.000 1.510 76 G HN -0.149 8.330 8.290 0.314 0.000 0.570 77 S N 1.350 117.151 115.700 0.169 0.000 2.566 77 S HA 0.209 4.762 4.470 0.137 0.000 0.273 77 S C -0.149 174.494 174.600 0.071 0.000 1.157 77 S CA -0.343 57.934 58.200 0.130 0.000 0.938 77 S CB 1.257 64.530 63.200 0.122 0.000 1.087 77 S HN -0.213 8.165 8.310 0.112 0.000 0.474 78 G N 3.526 112.351 108.800 0.042 0.000 2.521 78 G HA2 0.459 4.432 3.960 0.022 0.000 0.323 78 G HA3 0.459 4.417 3.960 -0.004 0.000 0.323 78 G C -1.779 173.128 174.900 0.011 0.000 1.211 78 G CA -1.839 43.270 45.100 0.016 0.000 0.979 78 G HN -0.023 8.292 8.290 0.041 0.000 0.490 79 P HA 0.123 4.546 4.420 0.005 0.000 0.275 79 P C -0.995 176.303 177.300 -0.002 0.000 1.270 79 P CA -0.859 62.242 63.100 0.002 0.000 0.791 79 P CB 0.590 32.290 31.700 -0.000 0.000 1.089 80 S N 0.340 116.039 115.700 -0.002 0.000 2.702 80 S HA -0.139 4.329 4.470 -0.003 0.000 0.314 80 S C -0.313 174.282 174.600 -0.008 0.000 1.244 80 S CA 1.538 59.736 58.200 -0.004 0.000 1.058 80 S CB -0.141 63.056 63.200 -0.004 0.000 0.783 80 S HN 0.100 8.409 8.310 -0.001 0.000 0.503 81 S N 4.317 120.012 115.700 -0.010 0.000 2.774 81 S HA 0.192 4.654 4.470 -0.014 0.000 0.297 81 S C -0.596 173.996 174.600 -0.013 0.000 1.143 81 S CA -0.451 57.741 58.200 -0.014 0.000 1.090 81 S CB 0.987 64.176 63.200 -0.019 0.000 1.019 81 S HN 0.049 8.354 8.310 -0.008 0.000 0.482 82 G N 0.000 108.793 108.800 -0.012 0.000 5.446 82 G HA2 0.000 nan 3.960 nan 0.000 0.244 82 G HA3 0.000 3.954 3.960 -0.011 0.000 0.244 82 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 82 G HN 0.000 8.283 8.290 -0.011 0.000 0.925