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 1x5x_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPSM PASPVLTKAG ITWLSLQWSK PSGTPSDEGI SYILEMEEET DATA SEQUENCE SGYGFKPKYD GEDLAYTVKN LRRSTKYKFK VIAYNSEGKS NPSEVVEFTT DATA SEQUENCE CPDSGPSSG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N -0.704 114.995 115.700 -0.001 0.000 3.547 2 S HA -0.124 4.345 4.470 -0.001 0.000 0.832 2 S C -0.435 174.165 174.600 -0.001 0.000 1.254 2 S CA -0.040 58.160 58.200 -0.001 0.000 0.991 2 S CB 1.208 64.408 63.200 -0.001 0.000 0.544 2 S HN -0.075 8.234 8.310 -0.001 0.000 0.369 3 S N 1.501 117.201 115.700 -0.001 0.000 2.561 3 S HA -0.055 4.415 4.470 -0.001 0.000 0.294 3 S C 0.191 174.791 174.600 -0.001 0.000 1.294 3 S CA 0.818 59.017 58.200 -0.001 0.000 1.055 3 S CB 0.740 63.940 63.200 -0.001 0.000 0.819 3 S HN -0.145 8.164 8.310 -0.001 0.000 0.503 4 G N 3.745 112.544 108.800 -0.001 0.000 2.428 4 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.305 4 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.305 4 G C -1.594 173.306 174.900 -0.001 0.000 1.260 4 G CA -0.179 44.921 45.100 -0.001 0.000 0.853 4 G HN 0.060 8.350 8.290 -0.001 0.000 0.480 5 S N 1.278 116.978 115.700 -0.001 0.000 2.448 5 S HA 0.058 4.526 4.470 -0.003 0.000 0.279 5 S C 0.350 174.949 174.600 -0.002 0.000 1.195 5 S CA -0.060 58.139 58.200 -0.002 0.000 1.051 5 S CB -0.617 62.582 63.200 -0.001 0.000 0.948 5 S HN 0.106 8.416 8.310 0.000 0.000 0.493 6 S N 5.680 121.378 115.700 -0.004 0.000 2.580 6 S HA 0.045 4.514 4.470 -0.003 0.000 0.274 6 S C 0.313 174.908 174.600 -0.009 0.000 1.329 6 S CA 0.255 58.452 58.200 -0.005 0.000 1.036 6 S CB 0.977 64.174 63.200 -0.004 0.000 0.919 6 S HN 0.148 8.456 8.310 -0.004 0.000 0.515 7 G N 2.303 111.098 108.800 -0.010 0.000 2.990 7 G HA2 0.473 4.416 3.960 -0.029 0.000 0.208 7 G HA3 0.473 4.424 3.960 -0.015 0.000 0.208 7 G C -3.035 171.849 174.900 -0.026 0.000 1.334 7 G CA -1.132 43.956 45.100 -0.020 0.000 1.024 7 G HN 0.120 8.406 8.290 -0.006 0.000 0.574 8 P HA 0.209 4.612 4.420 -0.028 0.000 0.276 8 P C -0.281 177.014 177.300 -0.008 0.000 1.230 8 P CA -0.507 62.571 63.100 -0.038 0.000 0.776 8 P CB 0.676 32.324 31.700 -0.087 0.000 0.888 9 S N 3.403 119.108 115.700 0.008 0.000 2.687 9 S HA -0.285 4.192 4.470 0.011 0.000 0.248 9 S C 0.280 174.899 174.600 0.031 0.000 1.390 9 S CA 1.103 59.314 58.200 0.019 0.000 0.963 9 S CB 0.379 63.594 63.200 0.025 0.000 0.957 9 S HN 0.124 8.440 8.310 0.009 0.000 0.584 10 M N 3.156 122.775 119.600 0.032 0.000 2.251 10 M HA -0.008 4.491 4.480 0.032 0.000 0.346 10 M C -1.445 174.895 176.300 0.066 0.000 1.499 10 M CA -1.327 53.996 55.300 0.038 0.000 1.128 10 M CB 0.444 33.059 32.600 0.025 0.000 1.809 10 M HN -0.003 8.303 8.290 0.026 0.000 0.464 11 P HA 0.123 4.637 4.420 0.157 0.000 0.274 11 P C -1.808 175.558 177.300 0.109 0.000 1.256 11 P CA -1.080 62.108 63.100 0.146 0.000 0.795 11 P CB 0.833 32.676 31.700 0.239 0.000 1.038 12 A N -0.190 122.704 122.820 0.123 0.000 2.363 12 A HA 0.188 4.558 4.320 0.083 0.000 0.270 12 A C -0.196 177.461 177.584 0.121 0.000 1.121 12 A CA -0.304 51.796 52.037 0.105 0.000 0.800 12 A CB 0.624 19.684 19.000 0.099 0.000 1.052 12 A HN -0.089 8.149 8.150 0.148 0.000 0.493 13 S N 2.338 118.099 115.700 0.101 0.000 2.554 13 S HA -0.131 4.395 4.470 0.092 0.000 0.290 13 S C -1.339 173.375 174.600 0.189 0.000 1.309 13 S CA -0.434 57.835 58.200 0.116 0.000 1.047 13 S CB -0.681 62.574 63.200 0.090 0.000 0.828 13 S HN 0.151 8.510 8.310 0.081 0.000 0.509 14 P HA 0.000 4.807 4.420 0.390 -0.152 0.276 14 P C -0.749 176.796 177.300 0.408 0.000 1.235 14 P CA -0.790 62.530 63.100 0.368 0.000 0.772 14 P CB 0.572 32.520 31.700 0.414 0.000 0.871 15 V N 1.852 121.946 119.914 0.300 0.000 3.556 15 V HA 0.336 4.733 4.120 0.462 0.000 0.292 15 V C -1.568 174.530 176.094 0.005 0.000 1.030 15 V CA -2.092 60.365 62.300 0.262 0.000 1.009 15 V CB 1.349 33.245 31.823 0.120 0.000 1.242 15 V HN 1.045 9.245 8.190 0.231 0.129 0.431 16 L N -0.150 120.918 121.223 -0.258 0.000 2.462 16 L HA 0.608 4.737 4.340 -0.593 -0.145 0.255 16 L C -0.091 176.602 176.870 -0.294 0.000 1.076 16 L CA -0.544 53.899 54.840 -0.661 0.000 0.920 16 L CB 0.519 41.523 42.059 -1.759 0.000 1.214 16 L HN -0.043 8.146 8.230 -0.068 0.000 0.472 17 T N 3.196 117.639 114.554 -0.186 0.000 2.595 17 T HA -0.252 4.049 4.350 -0.082 0.000 0.264 17 T C 0.646 175.301 174.700 -0.074 0.000 1.058 17 T CA 2.210 64.247 62.100 -0.105 0.000 1.166 17 T CB 0.376 69.186 68.868 -0.096 0.000 0.863 17 T HN -0.013 8.117 8.240 -0.184 0.000 0.415 18 K N 1.839 122.214 120.400 -0.041 0.000 2.443 18 K HA 0.233 4.547 4.320 -0.009 0.000 0.252 18 K C -2.602 173.983 176.600 -0.024 0.000 0.933 18 K CA -0.800 55.512 56.287 0.042 0.000 0.792 18 K CB 2.446 35.067 32.500 0.201 0.000 1.185 18 K HN -0.654 7.570 8.250 -0.043 0.000 0.425 19 A N 3.875 126.590 122.820 -0.175 0.000 2.256 19 A HA 0.309 4.415 4.320 -0.356 0.000 0.317 19 A C -0.873 176.306 177.584 -0.676 0.000 1.318 19 A CA -0.935 50.892 52.037 -0.350 0.000 0.894 19 A CB 0.836 19.707 19.000 -0.214 0.000 1.165 19 A HN 0.372 8.445 8.150 -0.129 0.000 0.525 20 G N 2.319 110.270 108.800 -1.415 0.000 2.583 20 G HA2 0.247 3.420 3.960 -1.311 0.000 0.280 20 G HA3 0.247 1.741 3.960 -4.135 -0.015 0.280 20 G C -0.296 174.040 174.900 -0.940 0.000 1.376 20 G CA -1.119 42.807 45.100 -1.957 0.000 1.043 20 G HN 0.041 7.525 8.290 -1.343 0.000 0.538 21 I N -2.198 117.928 120.570 -0.740 0.000 2.556 21 I HA -0.001 4.094 4.170 -0.244 -0.071 0.251 21 I C 0.707 176.710 176.117 -0.189 0.000 1.105 21 I CA 2.257 63.374 61.300 -0.304 0.000 1.436 21 I CB 1.186 39.101 38.000 -0.142 0.000 1.139 21 I HN 0.113 7.827 8.210 -0.827 0.000 0.438 22 T N -4.626 109.830 114.554 -0.163 0.000 3.293 22 T HA 0.171 4.561 4.350 0.067 0.000 0.276 22 T C -1.744 173.067 174.700 0.185 0.000 1.003 22 T CA -0.877 61.257 62.100 0.056 0.000 0.916 22 T CB -0.203 68.743 68.868 0.130 0.000 1.134 22 T HN -0.252 7.850 8.240 -0.231 0.000 0.530 23 W N -3.391 117.931 121.300 0.037 0.000 3.298 23 W HA 0.410 5.188 4.660 -0.006 -0.121 0.302 23 W C -3.608 172.897 176.519 -0.023 0.000 1.255 23 W CA -1.514 55.824 57.345 -0.012 0.000 1.196 23 W CB 1.076 30.502 29.460 -0.057 0.000 1.364 23 W HN -0.539 7.326 8.180 -0.423 0.061 0.566 24 L N 0.045 121.417 121.223 0.248 0.000 2.476 24 L HA 0.278 4.602 4.340 -0.026 0.000 0.269 24 L C -1.234 175.673 176.870 0.061 0.000 0.965 24 L CA -0.629 54.248 54.840 0.062 0.000 0.845 24 L CB 3.890 45.918 42.059 -0.052 0.000 1.259 24 L HN -0.071 8.198 8.230 0.235 0.101 0.403 25 S N 4.398 120.160 115.700 0.102 0.000 2.409 25 S HA 0.442 5.033 4.470 -0.078 -0.168 0.308 25 S C -0.315 174.204 174.600 -0.135 0.000 1.080 25 S CA -0.664 57.524 58.200 -0.020 0.000 1.081 25 S CB -0.239 62.980 63.200 0.031 0.000 1.009 25 S HN 0.336 8.741 8.310 0.159 0.000 0.502 26 L N 5.745 126.897 121.223 -0.119 0.000 2.416 26 L HA 0.539 4.966 4.340 -0.159 -0.182 0.262 26 L C -0.820 175.978 176.870 -0.120 0.000 1.093 26 L CA -1.051 53.751 54.840 -0.063 0.000 0.801 26 L CB 1.734 43.865 42.059 0.120 0.000 1.191 26 L HN -0.062 8.123 8.230 -0.076 0.000 0.459 27 Q N -0.694 119.076 119.800 -0.051 0.000 2.263 27 Q HA 0.386 4.402 4.340 -0.540 0.000 0.266 27 Q C -1.621 174.373 176.000 -0.011 0.000 1.002 27 Q CA -0.755 54.917 55.803 -0.219 0.000 0.790 27 Q CB 4.252 32.877 28.738 -0.189 0.000 1.272 27 Q HN -0.120 8.166 8.270 0.067 0.024 0.435 28 W N 3.385 124.614 121.300 -0.119 0.000 2.975 28 W HA 0.437 5.053 4.660 -0.073 0.000 0.342 28 W C -2.195 174.190 176.519 -0.223 0.000 1.168 28 W CA -2.299 54.960 57.345 -0.144 0.000 1.141 28 W CB 2.705 32.069 29.460 -0.159 0.000 1.445 28 W HN 0.002 7.593 8.180 -0.982 0.000 0.560 29 S N -1.437 114.295 115.700 0.055 0.000 2.715 29 S HA 0.358 4.745 4.470 -0.137 0.000 0.307 29 S C -1.269 173.361 174.600 0.050 0.000 1.119 29 S CA -1.105 57.079 58.200 -0.026 0.000 0.937 29 S CB 2.720 65.925 63.200 0.009 0.000 1.150 29 S HN 0.294 8.696 8.310 0.154 0.000 0.521 30 K N -1.001 119.468 120.400 0.115 0.000 2.138 30 K HA 0.204 4.870 4.320 0.577 0.000 0.251 30 K C -1.332 175.395 176.600 0.211 0.000 1.015 30 K CA -1.230 55.241 56.287 0.307 0.000 0.917 30 K CB -0.886 31.797 32.500 0.304 0.000 1.021 30 K HN 0.096 8.390 8.250 0.073 0.000 0.485 31 P HA 0.125 4.619 4.420 0.123 0.000 0.274 31 P C -0.724 176.630 177.300 0.091 0.000 1.256 31 P CA -0.665 62.515 63.100 0.132 0.000 0.795 31 P CB 0.708 32.476 31.700 0.113 0.000 1.038 32 S N 0.026 115.765 115.700 0.066 0.000 2.580 32 S HA -0.061 4.439 4.470 0.050 0.000 0.274 32 S C 0.852 175.476 174.600 0.040 0.000 1.329 32 S CA 0.966 59.195 58.200 0.049 0.000 1.036 32 S CB 0.469 63.693 63.200 0.039 0.000 0.919 32 S HN 0.177 8.525 8.310 0.063 0.000 0.515 33 G N 3.790 112.610 108.800 0.033 0.000 2.220 33 G HA2 -0.227 3.747 3.960 0.023 0.000 0.248 33 G HA3 -0.227 3.745 3.960 0.021 0.000 0.248 33 G C -0.489 174.426 174.900 0.025 0.000 0.791 33 G CA 0.243 45.358 45.100 0.025 0.000 1.197 33 G HN 0.290 8.600 8.290 0.033 0.000 0.336 34 T N 2.050 116.620 114.554 0.027 0.000 2.855 34 T HA 0.040 4.403 4.350 0.022 0.000 0.314 34 T C -0.484 174.221 174.700 0.007 0.000 1.077 34 T CA -1.521 60.592 62.100 0.020 0.000 1.095 34 T CB -0.068 68.816 68.868 0.025 0.000 0.987 34 T HN -0.227 8.031 8.240 0.031 0.000 0.546 35 P HA 0.037 4.455 4.420 -0.004 0.000 0.213 35 P C -0.685 176.609 177.300 -0.010 0.000 1.176 35 P CA 0.691 63.785 63.100 -0.009 0.000 0.894 35 P CB 0.359 32.048 31.700 -0.017 0.000 0.771 36 S N -1.638 114.051 115.700 -0.018 0.000 2.656 36 S HA -0.016 4.448 4.470 -0.010 0.000 0.265 36 S C -2.336 172.248 174.600 -0.027 0.000 1.132 36 S CA -0.526 57.663 58.200 -0.017 0.000 0.819 36 S CB 0.705 63.895 63.200 -0.017 0.000 1.119 36 S HN -0.736 7.558 8.310 -0.027 0.000 0.476 37 D N 1.044 121.431 120.400 -0.023 0.000 5.148 37 D HA -0.112 4.515 4.640 -0.021 0.000 0.234 37 D C -1.111 175.176 176.300 -0.022 0.000 1.348 37 D CA 0.852 54.835 54.000 -0.028 0.000 1.228 37 D CB 0.702 41.472 40.800 -0.049 0.000 0.664 37 D HN 0.010 8.370 8.370 -0.016 0.000 0.328 38 E N 1.988 122.182 120.200 -0.009 0.000 2.422 38 E HA -0.168 4.187 4.350 0.009 0.000 0.260 38 E C 0.157 176.760 176.600 0.006 0.000 1.108 38 E CA -0.156 56.246 56.400 0.004 0.000 0.943 38 E CB 0.586 30.291 29.700 0.008 0.000 0.961 38 E HN 0.041 8.396 8.360 -0.008 0.000 0.443 39 G N 2.501 111.320 108.800 0.031 0.000 2.905 39 G HA2 -0.277 3.739 3.960 0.094 0.000 0.209 39 G HA3 -0.277 3.712 3.960 0.049 0.000 0.209 39 G C -0.803 174.113 174.900 0.026 0.000 0.658 39 G CA 0.082 45.216 45.100 0.056 0.000 0.826 39 G HN 0.103 8.417 8.290 0.040 0.000 0.359 40 I N 3.021 123.632 120.570 0.069 0.000 2.793 40 I HA 0.071 4.134 4.170 -0.180 0.000 0.313 40 I C -1.081 174.975 176.117 -0.102 0.000 0.998 40 I CA -1.523 59.712 61.300 -0.109 0.000 1.140 40 I CB 2.187 40.068 38.000 -0.199 0.000 1.327 40 I HN 0.050 8.369 8.210 0.182 0.000 0.491 41 S N 0.775 116.214 115.700 -0.435 0.000 2.568 41 S HA 0.381 5.039 4.470 0.240 -0.044 0.302 41 S C -1.382 172.954 174.600 -0.440 0.000 1.082 41 S CA -1.004 57.073 58.200 -0.204 0.000 1.009 41 S CB 2.250 65.298 63.200 -0.252 0.000 1.069 41 S HN -0.039 7.915 8.310 -0.593 0.000 0.500 42 Y N -1.832 118.618 120.300 0.250 0.000 2.433 42 Y HA 0.592 5.381 4.550 0.102 -0.178 0.337 42 Y C -0.905 175.042 175.900 0.078 0.000 1.026 42 Y CA -1.464 56.702 58.100 0.109 0.000 1.037 42 Y CB 3.686 42.087 38.460 -0.099 0.000 1.245 42 Y HN -0.372 8.340 8.280 0.720 0.000 0.443 43 I N 1.957 122.589 120.570 0.103 0.000 2.312 43 I HA 0.266 4.658 4.170 0.040 -0.198 0.290 43 I C -0.782 175.284 176.117 -0.084 0.000 1.008 43 I CA -1.025 60.277 61.300 0.004 0.000 1.226 43 I CB 1.481 39.435 38.000 -0.076 0.000 1.371 43 I HN 1.205 9.352 8.210 0.088 0.116 0.468 44 L N 9.409 130.598 121.223 -0.057 0.000 2.315 44 L HA 0.193 4.412 4.340 -0.202 0.000 0.283 44 L C -1.617 175.306 176.870 0.088 0.000 1.089 44 L CA -0.340 54.448 54.840 -0.087 0.000 0.833 44 L CB 0.801 42.798 42.059 -0.103 0.000 1.170 44 L HN -0.042 8.250 8.230 0.104 0.000 0.442 45 E N 6.178 126.459 120.200 0.136 0.000 2.239 45 E HA 0.698 5.322 4.350 0.209 -0.149 0.261 45 E C -1.515 175.361 176.600 0.459 0.000 1.016 45 E CA -1.441 55.109 56.400 0.250 0.000 0.882 45 E CB 3.410 33.208 29.700 0.164 0.000 1.190 45 E HN 0.143 8.547 8.360 0.074 0.000 0.415 46 M N -0.824 119.055 119.600 0.464 0.000 2.333 46 M HA 0.291 5.040 4.480 0.248 -0.120 0.286 46 M C -2.766 173.354 176.300 -0.300 0.000 1.113 46 M CA 0.352 55.729 55.300 0.129 0.000 0.959 46 M CB 3.697 36.260 32.600 -0.061 0.000 1.776 46 M HN 0.078 8.616 8.290 0.412 0.000 0.492 47 E N 6.177 125.870 120.200 -0.846 0.000 2.216 47 E HA 0.196 4.145 4.350 -0.668 0.000 0.260 47 E C -1.980 174.323 176.600 -0.495 0.000 0.880 47 E CA -0.455 55.343 56.400 -1.004 0.000 0.765 47 E CB 2.191 30.662 29.700 -2.048 0.000 1.174 47 E HN 0.437 8.409 8.360 -0.647 0.000 0.417 48 E N 5.738 125.773 120.200 -0.275 0.000 2.406 48 E HA 0.080 4.372 4.350 -0.096 0.000 0.299 48 E C -1.595 174.992 176.600 -0.022 0.000 1.073 48 E CA 1.044 57.396 56.400 -0.080 0.000 0.681 48 E CB -0.244 29.535 29.700 0.131 0.000 1.217 48 E HN 0.607 8.809 8.360 -0.263 0.000 0.413 49 E N -2.601 117.568 120.200 -0.053 0.000 1.920 49 E HA -0.007 4.347 4.350 0.005 0.000 0.250 49 E C -0.189 176.398 176.600 -0.021 0.000 1.075 49 E CA 0.459 56.844 56.400 -0.025 0.000 1.683 49 E CB 0.657 30.331 29.700 -0.042 0.000 3.768 49 E HN 0.586 8.897 8.360 -0.082 0.000 0.959 50 T N 1.088 115.622 114.554 -0.033 0.000 2.860 50 T HA 0.052 4.419 4.350 0.028 0.000 0.299 50 T C 0.004 174.759 174.700 0.092 0.000 1.045 50 T CA -0.910 61.211 62.100 0.034 0.000 1.071 50 T CB 0.946 69.823 68.868 0.015 0.000 0.985 50 T HN -0.446 7.752 8.240 -0.070 0.000 0.537 51 S N 1.361 117.175 115.700 0.190 0.000 3.072 51 S HA -0.087 4.412 4.470 0.049 0.000 0.306 51 S C 0.117 174.750 174.600 0.055 0.000 1.207 51 S CA -0.161 58.100 58.200 0.102 0.000 1.008 51 S CB -0.756 62.494 63.200 0.083 0.000 1.390 51 S HN 0.106 8.598 8.310 0.303 0.000 0.523 52 G N 5.519 114.333 108.800 0.023 0.000 2.395 52 G HA2 -0.313 3.642 3.960 -0.008 0.000 0.292 52 G HA3 -0.313 3.623 3.960 -0.039 0.000 0.292 52 G C -0.693 174.185 174.900 -0.037 0.000 0.953 52 G CA 1.195 46.286 45.100 -0.014 0.000 1.207 52 G HN 0.081 8.379 8.290 0.013 0.000 0.503 53 Y N 0.467 120.744 120.300 -0.038 0.000 2.382 53 Y HA -0.067 4.475 4.550 -0.013 0.000 0.292 53 Y C 1.005 176.902 175.900 -0.005 0.000 1.151 53 Y CA 1.346 59.432 58.100 -0.022 0.000 1.198 53 Y CB 2.172 40.613 38.460 -0.033 0.000 1.195 53 Y HN -0.479 7.910 8.280 0.181 0.000 0.530 54 G N -3.526 105.378 108.800 0.174 0.000 2.340 54 G HA2 -0.124 3.946 3.960 0.184 0.000 0.300 54 G HA3 -0.124 3.935 3.960 0.166 0.000 0.300 54 G C -2.142 172.808 174.900 0.084 0.000 1.488 54 G CA -0.032 45.158 45.100 0.151 0.000 0.878 54 G HN -0.931 7.436 8.290 0.128 0.000 0.618 55 F N -0.031 119.929 119.950 0.017 0.000 2.410 55 F HA -0.080 4.441 4.527 -0.010 0.000 0.334 55 F C 0.193 175.988 175.800 -0.009 0.000 1.134 55 F CA 0.788 58.786 58.000 -0.003 0.000 1.227 55 F CB 1.719 40.714 39.000 -0.008 0.000 1.194 55 F HN -0.005 8.587 8.300 0.486 0.000 0.571 56 K N 2.056 122.536 120.400 0.132 0.000 2.318 56 K HA 0.599 4.956 4.320 0.062 0.000 0.249 56 K C -2.669 173.986 176.600 0.092 0.000 0.942 56 K CA -3.234 53.094 56.287 0.070 0.000 0.808 56 K CB 1.311 33.812 32.500 0.002 0.000 1.189 56 K HN 0.197 8.502 8.250 0.091 0.000 0.428 57 P HA 0.146 4.593 4.420 0.046 0.000 0.279 57 P C -1.041 176.282 177.300 0.037 0.000 1.239 57 P CA -0.493 62.622 63.100 0.024 0.000 0.789 57 P CB 0.820 32.498 31.700 -0.037 0.000 0.933 58 K N 0.548 120.980 120.400 0.053 0.000 2.410 58 K HA 0.073 4.442 4.320 0.080 0.000 0.204 58 K C -0.745 175.855 176.600 -0.000 0.000 1.268 58 K CA 0.169 56.503 56.287 0.079 0.000 0.896 58 K CB 2.868 35.480 32.500 0.186 0.000 1.401 58 K HN 0.388 8.667 8.250 0.048 0.000 0.479 59 Y N 0.419 120.554 120.300 -0.274 0.000 2.446 59 Y HA 0.031 4.351 4.550 -0.384 0.000 0.338 59 Y C -2.593 173.195 175.900 -0.187 0.000 1.055 59 Y CA -0.283 57.550 58.100 -0.446 0.000 1.101 59 Y CB 2.768 40.630 38.460 -0.998 0.000 1.221 59 Y HN -0.731 7.553 8.280 0.006 0.000 0.460 60 D N 2.206 122.059 120.400 -0.912 0.000 2.472 60 D HA 0.162 4.521 4.640 -0.468 0.000 0.248 60 D C -1.737 174.166 176.300 -0.662 0.000 1.271 60 D CA -0.800 52.831 54.000 -0.615 0.000 0.888 60 D CB 0.531 41.157 40.800 -0.291 0.000 1.337 60 D HN -0.010 7.779 8.370 -0.968 0.000 0.526 61 G N -0.047 108.223 108.800 -0.883 0.000 2.975 61 G HA2 0.246 4.125 3.960 -0.135 0.000 0.291 61 G HA3 0.246 4.067 3.960 -0.231 0.000 0.291 61 G C -2.642 172.347 174.900 0.148 0.000 1.334 61 G CA -0.656 44.280 45.100 -0.274 0.000 0.843 61 G HN -0.660 6.961 8.290 -1.115 0.000 0.548 62 E N -1.750 118.600 120.200 0.250 0.000 2.939 62 E HA 0.182 4.729 4.350 0.328 0.000 0.215 62 E C -1.822 174.984 176.600 0.343 0.000 1.025 62 E CA -0.993 55.575 56.400 0.280 0.000 1.259 62 E CB 0.163 29.945 29.700 0.136 0.000 1.228 62 E HN 0.134 8.626 8.360 0.220 0.000 0.443 63 D N 0.693 121.388 120.400 0.493 0.000 2.342 63 D HA 0.269 5.011 4.640 0.170 0.000 0.243 63 D C -0.867 175.502 176.300 0.115 0.000 1.019 63 D CA -0.916 53.244 54.000 0.266 0.000 0.864 63 D CB 2.686 43.610 40.800 0.207 0.000 1.315 63 D HN 0.046 8.814 8.370 0.759 0.057 0.468 64 L N -0.103 120.971 121.223 -0.247 0.000 2.805 64 L HA 0.136 3.854 4.340 -1.035 0.000 0.237 64 L C -1.518 174.581 176.870 -1.284 0.000 1.252 64 L CA -0.555 53.808 54.840 -0.795 0.000 1.064 64 L CB -1.186 40.593 42.059 -0.467 0.000 1.361 64 L HN 0.406 8.533 8.230 -0.172 0.000 0.474 65 A N -2.489 119.602 122.820 -1.216 0.000 2.590 65 A HA 0.139 3.685 4.320 -1.475 -0.110 0.296 65 A C -2.452 174.714 177.584 -0.696 0.000 1.050 65 A CA -0.076 51.322 52.037 -1.064 0.000 0.697 65 A CB 2.712 21.373 19.000 -0.565 0.000 1.277 65 A HN -0.652 6.910 8.150 -0.808 0.104 0.411 66 Y N 1.717 121.620 120.300 -0.661 0.000 2.592 66 Y HA 0.292 4.627 4.550 -0.359 0.000 0.334 66 Y C -2.272 173.509 175.900 -0.198 0.000 1.136 66 Y CA -0.257 57.599 58.100 -0.406 0.000 1.042 66 Y CB 4.108 42.288 38.460 -0.467 0.000 1.325 66 Y HN -0.289 7.725 8.280 -0.444 0.000 0.457 67 T N 6.372 120.331 114.554 -0.991 0.000 2.947 67 T HA 0.249 4.503 4.350 -0.381 -0.132 0.337 67 T C -0.838 173.342 174.700 -0.867 0.000 1.139 67 T CA -1.089 60.600 62.100 -0.684 0.000 0.992 67 T CB 0.015 68.606 68.868 -0.462 0.000 1.043 67 T HN 0.158 7.629 8.240 -1.282 0.000 0.498 68 V N 7.489 127.129 119.914 -0.456 0.000 3.032 68 V HA -0.237 3.928 4.120 0.076 0.000 0.307 68 V C -1.304 174.809 176.094 0.031 0.000 1.097 68 V CA 1.475 63.735 62.300 -0.067 0.000 1.191 68 V CB 0.328 32.200 31.823 0.082 0.000 0.964 68 V HN 0.544 8.583 8.190 -0.252 0.000 0.494 69 K N 2.010 122.480 120.400 0.117 0.000 2.469 69 K HA 0.383 4.960 4.320 0.179 -0.150 0.268 69 K C -0.917 175.763 176.600 0.134 0.000 1.027 69 K CA -1.529 54.837 56.287 0.132 0.000 0.893 69 K CB 3.746 36.296 32.500 0.084 0.000 1.460 69 K HN 0.155 8.517 8.250 0.186 0.000 0.449 70 N N -1.179 117.594 118.700 0.122 0.000 2.573 70 N HA -0.365 4.431 4.740 0.094 0.000 0.275 70 N C -1.677 173.885 175.510 0.086 0.000 1.208 70 N CA 0.879 53.986 53.050 0.095 0.000 0.688 70 N CB -1.063 37.470 38.487 0.077 0.000 0.882 70 N HN 0.210 8.668 8.380 0.130 0.000 0.548 71 L N -2.823 118.473 121.223 0.121 0.000 2.170 71 L HA 0.294 4.704 4.340 0.116 0.000 0.247 71 L C -1.305 175.686 176.870 0.201 0.000 1.078 71 L CA -2.344 52.602 54.840 0.177 0.000 0.936 71 L CB 2.724 44.926 42.059 0.237 0.000 1.528 71 L HN -0.463 7.845 8.230 0.129 0.000 0.455 72 R N 0.091 120.771 120.500 0.301 0.000 2.670 72 R HA 0.204 4.617 4.340 0.122 0.000 0.289 72 R C -0.323 176.028 176.300 0.085 0.000 0.965 72 R CA -1.259 54.942 56.100 0.169 0.000 0.899 72 R CB 2.455 32.855 30.300 0.167 0.000 1.173 72 R HN 0.159 8.752 8.270 0.538 0.000 0.456 73 R N 2.554 123.074 120.500 0.034 0.000 2.679 73 R HA -0.158 4.295 4.340 -0.023 -0.127 0.268 73 R C 0.352 176.633 176.300 -0.031 0.000 1.044 73 R CA 0.019 56.114 56.100 -0.008 0.000 1.105 73 R CB -0.196 30.100 30.300 -0.007 0.000 0.989 73 R HN 0.383 8.677 8.270 0.040 0.000 0.447 74 S N 3.593 119.263 115.700 -0.050 0.000 3.292 74 S HA -0.427 4.178 4.470 -0.063 -0.173 0.360 74 S C -1.096 173.448 174.600 -0.094 0.000 0.930 74 S CA 1.696 59.859 58.200 -0.061 0.000 1.317 74 S CB -1.516 61.657 63.200 -0.046 0.000 0.920 74 S HN 0.547 8.719 8.310 -0.055 0.104 0.540 75 T N 1.252 115.721 114.554 -0.142 0.000 2.900 75 T HA 0.167 4.371 4.350 -0.244 0.000 0.303 75 T C -2.146 172.317 174.700 -0.395 0.000 1.142 75 T CA -1.471 60.451 62.100 -0.297 0.000 1.007 75 T CB 2.819 71.467 68.868 -0.367 0.000 1.156 75 T HN 0.317 8.488 8.240 -0.115 0.000 0.490 76 K N 2.864 122.976 120.400 -0.479 0.000 2.164 76 K HA 0.785 5.199 4.320 -0.168 -0.195 0.258 76 K C -2.181 174.102 176.600 -0.529 0.000 0.951 76 K CA -1.526 54.562 56.287 -0.331 0.000 0.844 76 K CB 2.162 34.569 32.500 -0.156 0.000 1.099 76 K HN -0.002 7.976 8.250 -0.453 0.000 0.435 77 Y N -0.227 120.091 120.300 0.030 0.000 2.571 77 Y HA 0.126 4.572 4.550 -0.174 0.000 0.341 77 Y C -2.039 173.708 175.900 -0.256 0.000 1.076 77 Y CA -1.091 56.926 58.100 -0.138 0.000 1.029 77 Y CB 5.182 43.586 38.460 -0.092 0.000 1.308 77 Y HN 0.131 8.490 8.280 0.132 0.000 0.461 78 K N -0.503 119.730 120.400 -0.277 0.000 2.123 78 K HA 0.786 5.238 4.320 -0.048 -0.160 0.248 78 K C -0.923 175.363 176.600 -0.522 0.000 0.969 78 K CA -1.284 54.887 56.287 -0.194 0.000 0.882 78 K CB 2.991 35.514 32.500 0.038 0.000 1.080 78 K HN 0.250 8.336 8.250 -0.273 0.000 0.441 79 F N -1.449 118.668 119.950 0.277 0.000 2.635 79 F HA 0.339 5.288 4.527 0.326 -0.226 0.314 79 F C -2.131 173.731 175.800 0.104 0.000 1.119 79 F CA -0.857 57.296 58.000 0.254 0.000 1.000 79 F CB 4.887 44.065 39.000 0.296 0.000 1.278 79 F HN 0.293 8.722 8.300 0.216 0.000 0.446 80 K N 1.087 121.600 120.400 0.188 0.000 2.513 80 K HA 0.500 4.842 4.320 0.036 0.000 0.251 80 K C -2.366 174.199 176.600 -0.059 0.000 0.939 80 K CA -1.284 54.993 56.287 -0.016 0.000 0.793 80 K CB 4.372 36.725 32.500 -0.245 0.000 1.241 80 K HN 0.145 8.537 8.250 0.236 0.000 0.431 81 V N 4.880 124.743 119.914 -0.085 0.000 2.555 81 V HA -0.070 3.826 4.120 -0.373 0.000 0.286 81 V C -2.175 173.843 176.094 -0.126 0.000 1.044 81 V CA -0.033 62.131 62.300 -0.226 0.000 1.026 81 V CB 0.966 32.630 31.823 -0.265 0.000 0.981 81 V HN 0.727 8.901 8.190 -0.027 0.000 0.480 82 I N 8.064 128.561 120.570 -0.123 0.000 2.411 82 I HA 0.213 4.364 4.170 -0.032 0.000 0.284 82 I C -2.208 173.922 176.117 0.022 0.000 1.012 82 I CA -1.301 59.974 61.300 -0.042 0.000 1.119 82 I CB 2.900 40.865 38.000 -0.059 0.000 1.261 82 I HN -0.021 8.074 8.210 -0.191 0.000 0.448 83 A N 8.584 131.418 122.820 0.024 0.000 2.289 83 A HA 0.519 4.851 4.320 -0.249 -0.161 0.298 83 A C -1.621 175.941 177.584 -0.037 0.000 1.208 83 A CA -1.547 50.425 52.037 -0.110 0.000 0.845 83 A CB 1.509 20.432 19.000 -0.128 0.000 1.125 83 A HN 0.750 8.917 8.150 0.028 0.000 0.517 84 Y N 1.636 121.799 120.300 -0.229 0.000 2.615 84 Y HA 0.164 4.640 4.550 -0.123 0.000 0.341 84 Y C -3.351 172.457 175.900 -0.155 0.000 1.089 84 Y CA -1.271 56.738 58.100 -0.152 0.000 1.049 84 Y CB 2.938 41.329 38.460 -0.115 0.000 1.296 84 Y HN 0.130 8.279 8.280 -0.219 0.000 0.470 85 N N -1.212 117.294 118.700 -0.324 0.000 2.381 85 N HA 0.400 4.728 4.740 -0.688 0.000 0.294 85 N C 0.309 175.714 175.510 -0.175 0.000 1.216 85 N CA -2.042 50.757 53.050 -0.419 0.000 0.803 85 N CB 3.297 41.674 38.487 -0.183 0.000 1.372 85 N HN 0.615 8.907 8.380 0.062 0.125 0.500 86 S N 0.629 116.230 115.700 -0.165 0.000 2.440 86 S HA -0.243 4.326 4.470 0.165 0.000 0.240 86 S C 0.787 175.425 174.600 0.063 0.000 1.014 86 S CA 2.845 61.059 58.200 0.025 0.000 0.980 86 S CB 0.137 63.327 63.200 -0.017 0.000 0.775 86 S HN 0.511 8.681 8.310 -0.233 0.000 0.499 87 E N -1.477 118.739 120.200 0.026 0.000 2.060 87 E HA -0.027 4.338 4.350 0.025 0.000 0.189 87 E C 0.214 176.847 176.600 0.055 0.000 0.974 87 E CA 0.735 57.151 56.400 0.028 0.000 0.808 87 E CB 0.640 30.341 29.700 0.002 0.000 0.768 87 E HN -0.075 8.228 8.360 -0.018 0.046 0.453 88 G N -2.325 106.527 108.800 0.087 0.000 2.578 88 G HA2 0.106 4.119 3.960 0.089 0.000 0.302 88 G HA3 0.106 4.098 3.960 0.053 0.000 0.302 88 G C -2.850 172.154 174.900 0.173 0.000 1.243 88 G CA -0.268 44.891 45.100 0.099 0.000 0.843 88 G HN -0.945 7.315 8.290 0.078 0.077 0.486 89 K N -2.036 118.423 120.400 0.098 0.000 2.444 89 K HA 0.354 4.783 4.320 0.182 0.000 0.252 89 K C -1.839 174.785 176.600 0.039 0.000 0.993 89 K CA -1.204 55.146 56.287 0.104 0.000 0.847 89 K CB 2.827 35.357 32.500 0.049 0.000 1.340 89 K HN -0.066 8.214 8.250 0.050 0.000 0.446 90 S N 0.138 115.855 115.700 0.027 0.000 2.795 90 S HA 0.177 4.650 4.470 0.004 0.000 0.308 90 S C -0.672 173.925 174.600 -0.006 0.000 1.098 90 S CA -1.589 56.615 58.200 0.005 0.000 0.934 90 S CB 1.993 65.193 63.200 -0.000 0.000 1.300 90 S HN -0.130 8.204 8.310 0.041 0.000 0.566 91 N N 2.530 121.224 118.700 -0.010 0.000 2.503 91 N HA 0.361 5.086 4.740 -0.026 0.000 0.267 91 N C -2.122 173.370 175.510 -0.031 0.000 1.214 91 N CA -1.054 51.983 53.050 -0.022 0.000 0.959 91 N CB -0.326 38.150 38.487 -0.018 0.000 1.142 91 N HN 0.213 8.590 8.380 -0.006 0.000 0.455 92 P HA 0.019 4.396 4.420 -0.071 0.000 0.276 92 P C -1.097 176.163 177.300 -0.067 0.000 1.252 92 P CA -0.653 62.396 63.100 -0.085 0.000 0.802 92 P CB 1.017 32.623 31.700 -0.157 0.000 1.035 93 S N 0.288 115.949 115.700 -0.065 0.000 2.738 93 S HA 0.009 4.469 4.470 -0.018 0.000 0.284 93 S C 0.049 174.618 174.600 -0.052 0.000 1.146 93 S CA -1.168 57.012 58.200 -0.032 0.000 0.997 93 S CB 1.996 65.198 63.200 0.003 0.000 1.081 93 S HN -0.004 8.258 8.310 -0.081 0.000 0.553 94 E N 0.595 120.782 120.200 -0.021 0.000 2.534 94 E HA -0.142 4.187 4.350 -0.035 0.000 0.264 94 E C -0.839 175.740 176.600 -0.035 0.000 0.981 94 E CA 1.058 57.443 56.400 -0.024 0.000 0.948 94 E CB 0.699 30.398 29.700 -0.001 0.000 0.934 94 E HN 0.298 8.658 8.360 0.000 0.000 0.459 95 V N 3.481 123.367 119.914 -0.047 0.000 2.389 95 V HA -0.126 4.099 4.120 -0.045 -0.132 0.264 95 V C 0.506 176.586 176.094 -0.023 0.000 1.049 95 V CA 0.131 62.410 62.300 -0.036 0.000 0.932 95 V CB 0.100 31.907 31.823 -0.025 0.000 1.011 95 V HN 0.223 8.387 8.190 -0.042 0.000 0.475 96 V N 5.130 125.028 119.914 -0.027 0.000 2.966 96 V HA 0.587 4.612 4.120 -0.158 0.000 0.317 96 V C -1.823 174.122 176.094 -0.249 0.000 1.070 96 V CA -2.178 60.020 62.300 -0.171 0.000 1.008 96 V CB 2.514 34.206 31.823 -0.218 0.000 1.070 96 V HN 0.616 8.827 8.190 0.034 0.000 0.457 97 E N 0.993 120.908 120.200 -0.476 0.000 2.288 97 E HA 0.742 5.162 4.350 -0.148 -0.158 0.268 97 E C -1.162 175.096 176.600 -0.569 0.000 0.885 97 E CA -1.573 54.626 56.400 -0.334 0.000 0.767 97 E CB 3.380 32.999 29.700 -0.135 0.000 1.220 97 E HN -0.053 7.981 8.360 -0.544 0.000 0.427 98 F N 1.668 121.743 119.950 0.207 0.000 2.662 98 F HA 0.343 4.936 4.527 0.110 0.000 0.312 98 F C -1.289 174.579 175.800 0.114 0.000 1.113 98 F CA -1.018 57.083 58.000 0.168 0.000 0.951 98 F CB 4.331 43.471 39.000 0.233 0.000 1.344 98 F HN 0.176 8.608 8.300 0.220 0.000 0.462 99 T N 0.875 115.592 114.554 0.272 0.000 2.926 99 T HA 0.861 5.447 4.350 0.064 -0.198 0.289 99 T C -0.352 174.375 174.700 0.046 0.000 1.054 99 T CA -1.680 60.480 62.100 0.101 0.000 1.015 99 T CB 2.786 71.680 68.868 0.044 0.000 1.167 99 T HN 0.042 8.460 8.240 0.297 0.000 0.526 100 T N -0.402 114.140 114.554 -0.021 0.000 2.949 100 T HA 0.371 4.722 4.350 -0.138 -0.083 0.287 100 T C -0.639 174.001 174.700 -0.101 0.000 1.034 100 T CA -2.002 60.045 62.100 -0.088 0.000 1.018 100 T CB 2.214 71.041 68.868 -0.068 0.000 1.135 100 T HN -0.197 8.019 8.240 -0.040 0.000 0.532 101 C N 0.864 120.074 119.300 -0.149 0.000 2.563 101 C HA 0.230 4.640 4.460 -0.083 0.000 0.358 101 C C -1.469 173.474 174.990 -0.078 0.000 1.336 101 C CA -1.041 57.911 59.018 -0.110 0.000 2.454 101 C CB -0.602 27.062 27.740 -0.127 0.000 2.448 101 C HN 0.144 8.113 8.230 -0.230 0.123 0.670 102 P HA -0.001 4.398 4.420 -0.035 0.000 0.277 102 P C -2.032 175.252 177.300 -0.027 0.000 1.271 102 P CA -0.161 62.918 63.100 -0.035 0.000 0.795 102 P CB 1.056 32.741 31.700 -0.025 0.000 1.101 103 D N -1.267 119.124 120.400 -0.015 0.000 2.630 103 D HA 0.017 4.655 4.640 -0.003 0.000 0.137 103 D C 0.520 176.820 176.300 0.001 0.000 1.483 103 D CA 1.525 55.523 54.000 -0.004 0.000 1.490 103 D CB 1.047 41.847 40.800 0.001 0.000 1.894 103 D HN 0.251 8.612 8.370 -0.014 0.000 0.269 104 S N 0.355 116.056 115.700 0.000 0.000 1.466 104 S HA -0.264 4.206 4.470 0.000 0.000 0.244 104 S C 0.972 175.576 174.600 0.006 0.000 0.723 104 S CA 1.416 59.617 58.200 0.002 0.000 1.234 104 S CB -1.023 62.177 63.200 0.001 0.000 1.451 104 S HN 0.057 8.366 8.310 -0.001 0.000 0.507 105 G N 4.195 113.001 108.800 0.010 0.000 2.606 105 G HA2 -0.339 3.630 3.960 0.015 0.000 0.285 105 G HA3 -0.339 3.630 3.960 0.015 0.000 0.285 105 G C -1.564 173.342 174.900 0.011 0.000 1.311 105 G CA 0.142 45.250 45.100 0.013 0.000 0.922 105 G HN -0.367 8.000 8.290 0.009 -0.071 0.559 106 P HA -0.156 4.270 4.420 0.009 0.000 0.217 106 P C 0.872 178.177 177.300 0.009 0.000 1.154 106 P CA 1.127 64.233 63.100 0.010 0.000 0.841 106 P CB 0.269 31.976 31.700 0.011 0.000 0.790 107 S N -3.865 111.841 115.700 0.009 0.000 3.844 107 S HA -0.348 4.128 4.470 0.009 0.000 0.256 107 S C -0.510 174.094 174.600 0.008 0.000 1.740 107 S CA 1.828 60.033 58.200 0.008 0.000 3.913 107 S CB -0.998 62.206 63.200 0.006 0.000 0.658 107 S HN 0.063 8.380 8.310 0.011 0.000 0.463 108 S N 4.687 120.391 115.700 0.006 0.000 2.576 108 S HA 0.012 4.485 4.470 0.006 0.000 0.276 108 S C -0.010 174.594 174.600 0.007 0.000 1.339 108 S CA 1.185 59.389 58.200 0.006 0.000 1.039 108 S CB 0.930 64.133 63.200 0.005 0.000 0.902 108 S HN -0.021 8.257 8.310 0.006 0.036 0.516 109 G N 0.000 108.804 108.800 0.006 0.000 5.446 109 G HA2 0.000 nan 3.960 nan 0.000 0.244 109 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 109 G CA 0.000 45.104 45.100 0.007 0.000 0.502 109 G HN 0.000 8.293 8.290 0.006 0.000 0.925