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 2dku_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGANC FTEELTNLQV EEKGTAVFTC KTEHPAATVT WRKGLLELRA DATA SEQUENCE SGKHQPSQEG LTLRLTISAL EKADSDTYTC DIGQAQSRAQ LLVQGRRSGP DATA SEQUENCE SSG 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 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 2.938 118.635 115.700 -0.004 0.000 2.537 2 S HA 0.187 4.655 4.470 -0.004 0.000 0.301 2 S C 0.302 174.898 174.600 -0.007 0.000 1.092 2 S CA -0.379 57.818 58.200 -0.004 0.000 1.048 2 S CB 2.065 65.263 63.200 -0.002 0.000 1.053 2 S HN 0.047 8.355 8.310 -0.004 0.000 0.501 3 S N 1.668 117.363 115.700 -0.009 0.000 3.641 3 S HA -0.191 4.273 4.470 -0.011 0.000 0.346 3 S C -0.597 173.994 174.600 -0.014 0.000 1.074 3 S CA 0.770 58.964 58.200 -0.011 0.000 1.026 3 S CB -0.341 62.854 63.200 -0.008 0.000 0.908 3 S HN 0.422 8.727 8.310 -0.007 0.000 0.479 4 G N -0.434 108.355 108.800 -0.019 0.000 2.473 4 G HA2 0.322 4.270 3.960 -0.021 0.000 0.321 4 G HA3 0.322 4.268 3.960 -0.024 0.000 0.321 4 G C -0.553 174.325 174.900 -0.036 0.000 1.200 4 G CA -0.856 44.229 45.100 -0.024 0.000 0.963 4 G HN -0.241 8.028 8.290 -0.019 0.010 0.483 5 S N -0.256 115.421 115.700 -0.038 0.000 2.384 5 S HA -0.065 4.374 4.470 -0.053 0.000 0.217 5 S C 0.640 175.199 174.600 -0.069 0.000 1.041 5 S CA 0.624 58.794 58.200 -0.049 0.000 0.948 5 S CB 0.263 63.440 63.200 -0.038 0.000 0.872 5 S HN 0.109 8.400 8.310 -0.032 0.000 0.512 6 S N 3.424 119.090 115.700 -0.056 0.000 2.528 6 S HA 0.097 4.519 4.470 -0.079 0.000 0.277 6 S C -0.652 173.908 174.600 -0.066 0.000 1.297 6 S CA -0.101 58.062 58.200 -0.063 0.000 1.052 6 S CB 0.418 63.594 63.200 -0.041 0.000 0.917 6 S HN -0.444 7.840 8.310 -0.043 0.000 0.492 7 G N 1.477 110.223 108.800 -0.090 0.000 2.732 7 G HA2 0.074 4.011 3.960 -0.038 0.000 0.295 7 G HA3 0.074 3.974 3.960 -0.099 0.000 0.295 7 G C -1.346 173.535 174.900 -0.033 0.000 1.456 7 G CA 0.003 45.062 45.100 -0.069 0.000 1.050 7 G HN 0.097 8.321 8.290 -0.111 0.000 0.525 8 A N 2.415 125.239 122.820 0.006 0.000 2.603 8 A HA -0.261 4.069 4.320 0.017 0.000 0.235 8 A C -1.056 176.575 177.584 0.077 0.000 1.035 8 A CA 0.513 52.568 52.037 0.030 0.000 0.755 8 A CB 0.478 19.496 19.000 0.030 0.000 0.954 8 A HN 0.145 8.297 8.150 0.003 0.000 0.511 9 N N 0.998 119.737 118.700 0.065 0.000 2.459 9 N HA 0.063 4.913 4.740 0.182 0.000 0.288 9 N C -1.085 174.441 175.510 0.026 0.000 1.186 9 N CA -1.401 51.694 53.050 0.076 0.000 0.917 9 N CB 1.978 40.477 38.487 0.019 0.000 1.219 9 N HN -0.009 8.395 8.380 0.039 0.000 0.525 10 C N -0.367 118.910 119.300 -0.039 0.000 3.323 10 C HA 0.280 4.824 4.460 0.139 0.000 0.324 10 C C -2.116 172.816 174.990 -0.097 0.000 1.428 10 C CA -0.935 58.096 59.018 0.021 0.000 1.368 10 C CB 3.689 31.451 27.740 0.037 0.000 1.731 10 C HN 0.230 8.405 8.230 -0.091 0.000 0.455 11 F N 0.169 120.090 119.950 -0.049 0.000 2.385 11 F HA 0.299 4.906 4.527 -0.051 -0.110 0.360 11 F C 0.533 176.307 175.800 -0.044 0.000 1.122 11 F CA -0.395 57.575 58.000 -0.050 0.000 1.090 11 F CB 1.342 40.308 39.000 -0.057 0.000 1.150 11 F HN 0.230 8.757 8.300 0.378 0.000 0.472 12 T N 0.992 115.579 114.554 0.055 0.000 2.896 12 T HA -0.156 4.208 4.350 0.023 0.000 0.263 12 T C 0.363 175.100 174.700 0.061 0.000 1.050 12 T CA 1.027 63.145 62.100 0.029 0.000 1.140 12 T CB 0.839 69.693 68.868 -0.022 0.000 0.877 12 T HN 0.269 8.494 8.240 -0.024 0.000 0.457 13 E N 1.807 122.066 120.200 0.097 0.000 2.402 13 E HA 0.224 4.615 4.350 0.069 0.000 0.244 13 E C -1.632 175.046 176.600 0.129 0.000 0.945 13 E CA -1.246 55.209 56.400 0.093 0.000 0.774 13 E CB 1.305 31.049 29.700 0.074 0.000 1.296 13 E HN -0.403 8.027 8.360 0.117 0.000 0.414 14 E N 3.151 123.402 120.200 0.086 0.000 2.422 14 E HA -0.258 4.102 4.350 0.016 0.000 0.260 14 E C 0.701 177.324 176.600 0.040 0.000 1.108 14 E CA 0.941 57.358 56.400 0.028 0.000 0.943 14 E CB 0.596 30.278 29.700 -0.030 0.000 0.961 14 E HN 0.319 8.718 8.360 0.065 0.000 0.443 15 L N 1.765 122.988 121.223 -0.001 0.000 2.371 15 L HA -0.031 4.575 4.340 0.128 -0.189 0.234 15 L C 0.942 177.857 176.870 0.075 0.000 1.230 15 L CA 0.723 55.596 54.840 0.055 0.000 0.825 15 L CB 0.859 42.891 42.059 -0.045 0.000 1.157 15 L HN -0.397 7.782 8.230 -0.085 0.000 0.565 16 T N 0.087 114.732 114.554 0.152 0.000 3.170 16 T HA 0.087 4.490 4.350 0.089 0.000 0.315 16 T C -0.837 173.987 174.700 0.206 0.000 0.967 16 T CA -1.724 60.457 62.100 0.136 0.000 1.024 16 T CB 0.775 69.708 68.868 0.108 0.000 1.018 16 T HN 0.165 8.554 8.240 0.249 0.000 0.449 17 N N 6.636 125.434 118.700 0.163 0.000 2.138 17 N HA -0.235 4.840 4.740 0.285 -0.164 0.271 17 N C -0.171 175.428 175.510 0.149 0.000 1.272 17 N CA 1.430 54.593 53.050 0.189 0.000 0.819 17 N CB 0.081 38.635 38.487 0.110 0.000 1.052 17 N HN 0.141 8.585 8.380 0.108 0.000 0.479 18 L N 3.540 124.844 121.223 0.135 0.000 2.334 18 L HA 0.357 4.692 4.340 -0.009 0.000 0.272 18 L C -1.235 175.620 176.870 -0.026 0.000 1.020 18 L CA -0.725 54.102 54.840 -0.022 0.000 0.812 18 L CB 1.980 43.895 42.059 -0.241 0.000 1.264 18 L HN 0.279 8.650 8.230 0.236 0.000 0.439 19 Q N 1.072 120.846 119.800 -0.043 0.000 2.295 19 Q HA 0.228 4.689 4.340 -0.022 -0.133 0.259 19 Q C -1.440 174.533 176.000 -0.046 0.000 0.966 19 Q CA -0.445 55.340 55.803 -0.029 0.000 0.763 19 Q CB 1.951 30.685 28.738 -0.006 0.000 1.283 19 Q HN 0.151 8.389 8.270 -0.053 0.000 0.445 20 V N 3.309 123.191 119.914 -0.053 0.000 3.206 20 V HA 0.365 4.458 4.120 -0.045 0.000 0.305 20 V C -1.317 174.752 176.094 -0.041 0.000 1.257 20 V CA -2.342 59.925 62.300 -0.055 0.000 1.057 20 V CB 4.634 36.407 31.823 -0.083 0.000 1.075 20 V HN 0.591 8.751 8.190 -0.050 0.000 0.443 21 E N 0.920 121.098 120.200 -0.037 0.000 2.371 21 E HA 0.191 4.713 4.350 -0.020 -0.183 0.257 21 E C -0.770 175.811 176.600 -0.031 0.000 1.134 21 E CA -0.968 55.416 56.400 -0.027 0.000 0.919 21 E CB 0.478 30.164 29.700 -0.024 0.000 1.025 21 E HN 0.304 8.640 8.360 -0.040 0.000 0.438 22 E N 0.153 120.341 120.200 -0.021 0.000 2.404 22 E HA -0.305 4.032 4.350 -0.021 0.000 0.261 22 E C -0.148 176.436 176.600 -0.027 0.000 1.074 22 E CA 1.076 57.464 56.400 -0.020 0.000 0.917 22 E CB 0.071 29.765 29.700 -0.009 0.000 0.965 22 E HN -0.138 8.213 8.360 -0.015 0.000 0.433 23 K N -2.678 117.703 120.400 -0.032 0.000 3.160 23 K HA -0.358 3.932 4.320 -0.041 0.005 0.280 23 K C -1.136 175.436 176.600 -0.046 0.000 1.154 23 K CA 1.165 57.430 56.287 -0.037 0.000 0.822 23 K CB -2.936 29.548 32.500 -0.028 0.000 1.239 23 K HN 0.624 8.691 8.250 -0.030 0.165 0.489 24 G N -1.761 107.004 108.800 -0.057 0.000 3.434 24 G HA2 0.228 4.154 3.960 -0.056 0.000 0.192 24 G HA3 0.228 4.148 3.960 -0.067 0.000 0.192 24 G C -2.064 172.785 174.900 -0.084 0.000 1.704 24 G CA -0.546 44.515 45.100 -0.065 0.000 0.936 24 G HN -0.578 7.652 8.290 -0.058 0.025 0.623 25 T N 0.849 115.340 114.554 -0.104 0.000 4.111 25 T HA 0.324 4.820 4.350 -0.137 -0.228 0.346 25 T C -1.950 172.648 174.700 -0.169 0.000 0.893 25 T CA -0.416 61.607 62.100 -0.128 0.000 1.011 25 T CB 1.579 70.385 68.868 -0.103 0.000 1.094 25 T HN -0.115 8.063 8.240 -0.104 0.000 0.467 26 A N 7.632 130.312 122.820 -0.233 0.000 2.271 26 A HA 0.561 4.698 4.320 -0.305 0.000 0.317 26 A C -2.203 175.148 177.584 -0.388 0.000 1.245 26 A CA -1.514 50.313 52.037 -0.350 0.000 0.857 26 A CB 1.924 20.636 19.000 -0.480 0.000 1.175 26 A HN 1.035 8.952 8.150 -0.225 0.098 0.512 27 V N 5.458 125.173 119.914 -0.331 0.000 2.293 27 V HA 0.337 4.565 4.120 -0.246 -0.256 0.275 27 V C -0.886 175.103 176.094 -0.174 0.000 1.021 27 V CA -1.156 61.004 62.300 -0.233 0.000 0.815 27 V CB 0.905 32.654 31.823 -0.124 0.000 1.025 27 V HN 0.419 8.434 8.190 -0.292 0.000 0.448 28 F N 9.172 129.065 119.950 -0.095 0.000 2.512 28 F HA 0.054 4.598 4.527 0.028 0.000 0.350 28 F C -0.170 175.724 175.800 0.155 0.000 1.212 28 F CA -0.926 57.095 58.000 0.035 0.000 1.099 28 F CB -0.531 38.538 39.000 0.116 0.000 1.238 28 F HN 0.086 8.286 8.300 -0.167 0.000 0.600 29 T N 4.731 119.474 114.554 0.315 0.000 2.817 29 T HA 0.544 5.193 4.350 0.260 -0.143 0.293 29 T C -0.231 174.629 174.700 0.268 0.000 0.964 29 T CA -0.979 61.271 62.100 0.250 0.000 1.085 29 T CB 0.505 69.460 68.868 0.146 0.000 0.921 29 T HN -0.072 8.327 8.240 0.265 0.000 0.502 30 C N 1.567 121.027 119.300 0.267 0.000 3.318 30 C HA 0.894 5.565 4.460 0.201 -0.090 0.329 30 C C -2.009 173.090 174.990 0.181 0.000 1.449 30 C CA -2.708 56.454 59.018 0.238 0.000 1.397 30 C CB 4.247 32.164 27.740 0.295 0.000 1.810 30 C HN 0.974 9.369 8.230 0.274 0.000 0.449 31 K N -1.108 119.392 120.400 0.167 0.000 2.509 31 K HA 0.732 5.196 4.320 0.034 -0.125 0.266 31 K C -1.458 175.098 176.600 -0.074 0.000 0.987 31 K CA -1.254 55.065 56.287 0.053 0.000 0.868 31 K CB 4.154 36.681 32.500 0.044 0.000 1.421 31 K HN 0.023 8.423 8.250 0.251 0.000 0.444 32 T N -2.941 111.507 114.554 -0.177 0.000 2.868 32 T HA 0.412 4.614 4.350 -0.430 -0.110 0.306 32 T C -0.627 173.933 174.700 -0.233 0.000 1.224 32 T CA -1.866 60.027 62.100 -0.345 0.000 1.012 32 T CB 3.450 72.023 68.868 -0.492 0.000 1.221 32 T HN 0.172 8.345 8.240 -0.111 0.000 0.499 33 E N 1.361 121.396 120.200 -0.276 0.000 2.208 33 E HA -0.253 3.933 4.350 -0.273 0.000 0.193 33 E C -0.505 175.793 176.600 -0.504 0.000 0.988 33 E CA 1.773 57.957 56.400 -0.360 0.000 0.828 33 E CB 0.720 30.176 29.700 -0.406 0.000 0.763 33 E HN 0.509 8.689 8.360 -0.299 0.000 0.478 34 H N -2.906 116.093 119.070 -0.118 0.000 2.821 34 H HA 0.424 4.939 4.556 -0.067 0.000 0.373 34 H C -2.448 172.818 175.328 -0.102 0.000 1.165 34 H CA -3.224 52.769 56.048 -0.091 0.000 1.154 34 H CB 1.388 31.103 29.762 -0.078 0.000 1.765 34 H HN -0.556 7.727 8.280 -0.191 -0.117 0.549 35 P HA 0.099 4.681 4.420 -0.005 -0.165 0.264 35 P C -1.009 176.290 177.300 -0.001 0.000 1.537 35 P CA -0.416 62.694 63.100 0.016 0.000 1.189 35 P CB -1.098 30.616 31.700 0.023 0.000 1.687 36 A N 4.119 126.920 122.820 -0.032 0.000 2.553 36 A HA -0.204 4.095 4.320 -0.035 0.000 0.258 36 A C 0.274 177.852 177.584 -0.010 0.000 1.069 36 A CA 0.498 52.512 52.037 -0.037 0.000 0.767 36 A CB 0.629 19.585 19.000 -0.074 0.000 0.997 36 A HN -0.342 7.773 8.150 -0.059 0.000 0.512 37 A N 1.986 124.801 122.820 -0.008 0.000 2.070 37 A HA -0.146 4.178 4.320 0.006 0.000 0.220 37 A C 0.095 177.688 177.584 0.014 0.000 1.159 37 A CA 1.520 53.559 52.037 0.002 0.000 0.656 37 A CB 0.154 19.151 19.000 -0.004 0.000 0.800 37 A HN 0.316 8.456 8.150 -0.016 0.000 0.453 38 T N -3.570 110.991 114.554 0.013 0.000 2.889 38 T HA 0.148 4.525 4.350 0.045 0.000 0.315 38 T C -2.328 172.389 174.700 0.027 0.000 1.291 38 T CA -0.724 61.394 62.100 0.030 0.000 1.028 38 T CB 1.697 70.580 68.868 0.026 0.000 1.235 38 T HN -0.503 7.696 8.240 0.001 0.042 0.491 39 V N 4.750 124.700 119.914 0.061 0.000 2.569 39 V HA 0.381 4.651 4.120 -0.026 -0.165 0.301 39 V C -0.753 175.393 176.094 0.086 0.000 1.044 39 V CA -0.976 61.347 62.300 0.039 0.000 0.874 39 V CB 3.365 35.243 31.823 0.092 0.000 1.002 39 V HN 0.184 8.427 8.190 0.089 0.000 0.424 40 T N 9.253 123.806 114.554 -0.000 0.000 2.963 40 T HA 0.330 4.775 4.350 0.159 0.000 0.343 40 T C -0.586 174.127 174.700 0.022 0.000 1.146 40 T CA -0.753 61.384 62.100 0.062 0.000 1.016 40 T CB 0.228 69.115 68.868 0.032 0.000 1.046 40 T HN 0.377 8.472 8.240 -0.066 0.106 0.496 41 W N 7.366 128.686 121.300 0.034 0.000 2.202 41 W HA 0.040 4.884 4.660 0.043 -0.159 0.332 41 W C -0.857 175.650 176.519 -0.020 0.000 1.263 41 W CA 0.225 57.589 57.345 0.033 0.000 1.223 41 W CB 1.071 30.575 29.460 0.074 0.000 1.128 41 W HN 0.510 9.017 8.180 0.546 0.000 0.573 42 R N 1.743 122.351 120.500 0.180 0.000 2.561 42 R HA 0.851 5.349 4.340 0.008 -0.153 0.297 42 R C -2.098 174.174 176.300 -0.047 0.000 0.969 42 R CA -1.417 54.701 56.100 0.031 0.000 0.879 42 R CB 4.328 34.614 30.300 -0.024 0.000 1.178 42 R HN 0.752 9.146 8.270 0.206 0.000 0.445 43 K N 7.181 127.468 120.400 -0.189 0.000 2.450 43 K HA 0.156 4.006 4.320 -0.785 0.000 0.257 43 K C -0.123 176.276 176.600 -0.335 0.000 0.953 43 K CA -0.754 55.241 56.287 -0.487 0.000 0.844 43 K CB 1.637 33.839 32.500 -0.497 0.000 1.103 43 K HN 0.680 8.739 8.250 -0.144 0.103 0.429 44 G N 7.160 115.758 108.800 -0.337 0.000 2.352 44 G HA2 -0.393 3.479 3.960 -0.147 0.000 0.283 44 G HA3 -0.393 3.470 3.960 -0.162 0.000 0.283 44 G C -0.065 174.765 174.900 -0.115 0.000 0.946 44 G CA 1.074 46.066 45.100 -0.180 0.000 1.317 44 G HN 0.318 8.342 8.290 -0.442 0.000 0.478 45 L N -2.700 118.463 121.223 -0.099 0.000 3.839 45 L HA -0.485 3.817 4.340 -0.063 0.000 0.416 45 L C -1.256 175.577 176.870 -0.062 0.000 1.195 45 L CA 0.729 55.529 54.840 -0.068 0.000 0.946 45 L CB -0.922 41.107 42.059 -0.050 0.000 1.891 45 L HN 0.147 8.312 8.230 -0.109 0.000 0.963 46 L N -3.090 118.086 121.223 -0.079 0.000 2.388 46 L HA 0.276 4.589 4.340 -0.045 0.000 0.264 46 L C -1.849 174.985 176.870 -0.060 0.000 0.998 46 L CA -1.851 52.951 54.840 -0.064 0.000 0.817 46 L CB 4.049 46.067 42.059 -0.069 0.000 1.338 46 L HN -0.606 7.445 8.230 -0.106 0.115 0.414 47 E N 3.503 123.682 120.200 -0.036 0.000 2.194 47 E HA 0.066 4.410 4.350 -0.009 0.000 0.284 47 E C -0.919 175.663 176.600 -0.029 0.000 1.035 47 E CA -0.160 56.229 56.400 -0.018 0.000 0.836 47 E CB 0.713 30.413 29.700 -0.001 0.000 1.070 47 E HN 0.255 8.597 8.360 -0.029 0.000 0.401 48 L N 4.081 125.288 121.223 -0.025 0.000 2.399 48 L HA 0.253 4.505 4.340 -0.146 0.000 0.265 48 L C -0.728 176.154 176.870 0.020 0.000 1.089 48 L CA -0.649 54.138 54.840 -0.088 0.000 0.802 48 L CB 0.676 42.617 42.059 -0.197 0.000 1.180 48 L HN 0.596 8.742 8.230 0.021 0.097 0.454 49 R N -0.938 119.582 120.500 0.033 0.000 2.651 49 R HA 0.189 4.583 4.340 0.089 0.000 0.278 49 R C -1.637 174.720 176.300 0.095 0.000 1.010 49 R CA -1.944 54.200 56.100 0.075 0.000 0.896 49 R CB 2.002 32.338 30.300 0.060 0.000 1.211 49 R HN 0.219 8.497 8.270 0.012 0.000 0.456 50 A N 4.164 127.036 122.820 0.086 0.000 2.515 50 A HA -0.068 4.526 4.320 0.066 -0.234 0.276 50 A C -0.285 177.337 177.584 0.063 0.000 1.104 50 A CA 0.722 52.801 52.037 0.070 0.000 0.822 50 A CB -0.728 18.307 19.000 0.058 0.000 1.016 50 A HN 0.331 8.534 8.150 0.088 0.000 0.530 51 S N 3.625 119.367 115.700 0.069 0.000 2.705 51 S HA 0.117 4.609 4.470 0.037 0.000 0.280 51 S C 0.659 175.266 174.600 0.012 0.000 1.174 51 S CA -1.587 56.643 58.200 0.050 0.000 0.823 51 S CB 2.530 65.777 63.200 0.079 0.000 1.162 51 S HN 0.229 8.465 8.310 0.083 0.124 0.487 52 G N 0.281 109.079 108.800 -0.004 0.000 2.532 52 G HA2 -0.242 3.699 3.960 -0.031 0.000 0.222 52 G HA3 -0.242 3.701 3.960 -0.028 0.000 0.222 52 G C -0.013 174.842 174.900 -0.075 0.000 1.102 52 G CA 2.079 47.159 45.100 -0.032 0.000 0.742 52 G HN 0.374 8.668 8.290 0.007 0.000 0.577 53 K N 0.176 120.514 120.400 -0.104 0.000 2.102 53 K HA -0.013 4.170 4.320 -0.227 0.000 0.206 53 K C -0.520 175.859 176.600 -0.368 0.000 1.031 53 K CA 0.644 56.771 56.287 -0.268 0.000 0.962 53 K CB 0.951 33.235 32.500 -0.361 0.000 0.811 53 K HN -0.123 8.052 8.250 -0.048 0.046 0.453 54 H N -1.943 117.106 119.070 -0.034 0.000 2.724 54 H HA 0.453 5.073 4.556 -0.120 -0.136 0.278 54 H C -1.153 174.114 175.328 -0.102 0.000 1.159 54 H CA -0.841 55.158 56.048 -0.081 0.000 1.254 54 H CB -0.963 28.775 29.762 -0.040 0.000 1.412 54 H HN -0.017 8.245 8.280 -0.029 0.000 0.488 55 Q N 5.421 125.186 119.800 -0.059 0.000 2.560 55 Q HA 0.449 4.778 4.340 -0.018 0.000 0.238 55 Q C -2.230 173.710 176.000 -0.099 0.000 1.079 55 Q CA -3.709 52.061 55.803 -0.056 0.000 0.866 55 Q CB 0.997 29.705 28.738 -0.050 0.000 1.153 55 Q HN 0.120 8.326 8.270 -0.107 0.000 0.530 56 P HA 0.502 4.965 4.420 -0.222 -0.176 0.274 56 P C -0.473 176.844 177.300 0.028 0.000 1.260 56 P CA -1.007 62.033 63.100 -0.100 0.000 0.793 56 P CB 1.389 33.083 31.700 -0.010 0.000 1.048 57 S N -3.002 112.760 115.700 0.103 0.000 2.672 57 S HA 0.228 4.745 4.470 0.080 0.000 0.271 57 S C -2.238 172.442 174.600 0.133 0.000 1.171 57 S CA -0.410 57.847 58.200 0.096 0.000 0.817 57 S CB 1.087 64.322 63.200 0.058 0.000 1.150 57 S HN -0.192 8.220 8.310 0.170 0.000 0.478 58 Q N 1.300 121.156 119.800 0.093 0.000 2.309 58 Q HA 0.163 4.565 4.340 0.103 0.000 0.254 58 Q C -1.230 174.804 176.000 0.058 0.000 0.938 58 Q CA 0.495 56.349 55.803 0.085 0.000 0.789 58 Q CB 1.849 30.632 28.738 0.075 0.000 1.313 58 Q HN 0.224 8.537 8.270 0.072 0.000 0.438 59 E N 8.114 128.347 120.200 0.055 0.000 3.588 59 E HA 0.314 4.684 4.350 0.034 0.000 0.213 59 E C -0.070 176.548 176.600 0.030 0.000 1.168 59 E CA -0.801 55.622 56.400 0.039 0.000 1.254 59 E CB 0.600 30.323 29.700 0.039 0.000 1.302 59 E HN 0.305 8.705 8.360 0.066 0.000 0.429 60 G N 1.062 109.877 108.800 0.025 0.000 2.950 60 G HA2 -0.418 3.552 3.960 0.016 0.000 0.299 60 G HA3 -0.418 3.551 3.960 0.014 0.000 0.299 60 G C -0.431 174.473 174.900 0.007 0.000 1.310 60 G CA 1.203 46.313 45.100 0.016 0.000 0.994 60 G HN -0.021 8.285 8.290 0.028 0.000 0.575 61 L N 3.078 124.301 121.223 0.000 0.000 2.769 61 L HA 0.362 4.680 4.340 -0.037 0.000 0.240 61 L C -1.095 175.767 176.870 -0.013 0.000 1.163 61 L CA -1.274 53.552 54.840 -0.023 0.000 0.962 61 L CB 0.351 42.390 42.059 -0.034 0.000 1.258 61 L HN -0.146 8.087 8.230 0.005 0.000 0.513 62 T N 2.015 116.580 114.554 0.018 0.000 2.812 62 T HA 0.387 4.882 4.350 0.047 -0.117 0.282 62 T C -1.631 173.120 174.700 0.084 0.000 0.990 62 T CA 0.390 62.519 62.100 0.048 0.000 0.960 62 T CB 1.854 70.752 68.868 0.050 0.000 0.948 62 T HN -0.659 7.414 8.240 0.022 0.180 0.438 63 L N 4.774 126.077 121.223 0.134 0.000 2.323 63 L HA 0.486 4.940 4.340 0.190 0.000 0.265 63 L C -1.788 175.262 176.870 0.299 0.000 1.012 63 L CA -1.177 53.798 54.840 0.224 0.000 0.820 63 L CB 3.295 45.514 42.059 0.266 0.000 1.334 63 L HN 0.484 8.794 8.230 0.133 0.000 0.427 64 R N -1.902 118.789 120.500 0.320 0.000 2.634 64 R HA 0.697 5.490 4.340 0.334 -0.253 0.263 64 R C -2.429 173.881 176.300 0.017 0.000 1.060 64 R CA -1.047 55.187 56.100 0.224 0.000 0.898 64 R CB 3.784 34.151 30.300 0.112 0.000 1.253 64 R HN 0.110 8.566 8.270 0.309 0.000 0.461 65 L N 3.873 124.946 121.223 -0.250 0.000 2.377 65 L HA 0.432 4.515 4.340 -0.429 0.000 0.270 65 L C -1.618 175.058 176.870 -0.323 0.000 0.991 65 L CA -0.709 53.796 54.840 -0.558 0.000 0.851 65 L CB 3.219 44.374 42.059 -1.508 0.000 1.218 65 L HN 0.076 8.238 8.230 -0.113 0.000 0.420 66 T N 10.182 124.603 114.554 -0.220 0.000 2.779 66 T HA 0.009 4.247 4.350 -0.187 0.000 0.296 66 T C -1.048 173.534 174.700 -0.197 0.000 0.938 66 T CA 1.711 63.703 62.100 -0.180 0.000 1.119 66 T CB 0.285 69.078 68.868 -0.125 0.000 0.891 66 T HN -0.137 7.987 8.240 -0.194 0.000 0.526 67 I N 9.036 129.473 120.570 -0.222 0.000 2.390 67 I HA 0.601 4.880 4.170 -0.268 -0.269 0.283 67 I C -0.916 175.081 176.117 -0.200 0.000 1.016 67 I CA -1.213 59.945 61.300 -0.236 0.000 1.151 67 I CB 1.001 38.858 38.000 -0.237 0.000 1.293 67 I HN 0.891 8.843 8.210 -0.237 0.117 0.458 68 S N 7.329 122.921 115.700 -0.180 0.000 2.722 68 S HA 0.371 4.916 4.470 -0.124 -0.149 0.292 68 S C -0.055 174.472 174.600 -0.121 0.000 1.135 68 S CA -1.017 57.104 58.200 -0.133 0.000 1.003 68 S CB 1.760 64.897 63.200 -0.106 0.000 1.067 68 S HN -0.501 7.689 8.310 -0.199 0.000 0.546 69 A N -0.032 122.735 122.820 -0.087 0.000 2.860 69 A HA -0.367 3.921 4.320 -0.053 0.000 0.267 69 A C -0.504 177.044 177.584 -0.060 0.000 1.421 69 A CA 0.807 52.804 52.037 -0.066 0.000 0.831 69 A CB -1.419 17.543 19.000 -0.064 0.000 1.041 69 A HN 0.226 8.328 8.150 -0.080 0.000 0.623 70 L N -3.571 117.612 121.223 -0.068 0.000 2.510 70 L HA -0.304 4.195 4.340 -0.040 -0.183 0.300 70 L C -0.009 176.850 176.870 -0.018 0.000 1.283 70 L CA 0.971 55.783 54.840 -0.046 0.000 0.834 70 L CB 0.096 42.119 42.059 -0.059 0.000 1.085 70 L HN -0.340 7.805 8.230 -0.083 0.036 0.545 71 E N -3.304 116.900 120.200 0.008 0.000 2.423 71 E HA 0.141 4.494 4.350 0.005 0.000 0.280 71 E C -0.915 175.705 176.600 0.032 0.000 1.030 71 E CA -1.225 55.184 56.400 0.016 0.000 0.812 71 E CB 2.619 32.330 29.700 0.017 0.000 1.313 71 E HN -0.130 8.244 8.360 0.024 0.000 0.456 72 K N 0.351 120.767 120.400 0.027 0.000 2.160 72 K HA -0.320 4.020 4.320 0.033 0.000 0.206 72 K C 1.757 178.385 176.600 0.047 0.000 1.047 72 K CA 3.427 59.733 56.287 0.033 0.000 0.930 72 K CB -0.151 32.363 32.500 0.023 0.000 0.720 72 K HN 0.692 8.953 8.250 0.018 0.000 0.450 73 A N -0.888 121.961 122.820 0.048 0.000 1.873 73 A HA -0.150 4.198 4.320 0.047 0.000 0.215 73 A C 1.308 178.947 177.584 0.090 0.000 1.186 73 A CA 2.431 54.502 52.037 0.056 0.000 0.616 73 A CB -0.625 18.404 19.000 0.047 0.000 0.823 73 A HN -0.348 7.798 8.150 0.041 0.028 0.442 74 D N -3.224 117.248 120.400 0.120 0.000 2.244 74 D HA -0.243 4.548 4.640 0.252 0.000 0.197 74 D C 0.475 176.943 176.300 0.280 0.000 1.006 74 D CA 2.454 56.587 54.000 0.222 0.000 0.888 74 D CB -0.205 40.714 40.800 0.197 0.000 0.912 74 D HN -0.412 8.014 8.370 0.092 0.000 0.452 75 S N -0.454 115.354 115.700 0.180 0.000 2.752 75 S HA -0.262 4.457 4.470 0.218 -0.119 0.329 75 S C -0.803 173.903 174.600 0.177 0.000 1.204 75 S CA 2.356 60.663 58.200 0.178 0.000 1.252 75 S CB -0.345 62.917 63.200 0.104 0.000 1.053 75 S HN -0.615 7.732 8.310 0.127 0.040 0.533 76 D N 3.137 123.702 120.400 0.275 0.000 2.769 76 D HA 0.013 4.716 4.640 0.105 0.000 0.309 76 D C -1.888 174.561 176.300 0.248 0.000 1.315 76 D CA -0.276 53.816 54.000 0.153 0.000 0.780 76 D CB 3.402 44.189 40.800 -0.021 0.000 1.312 76 D HN -0.630 8.003 8.370 0.439 0.000 0.437 77 T N 2.476 117.084 114.554 0.091 0.000 2.727 77 T HA 0.314 4.962 4.350 0.225 -0.162 0.298 77 T C -0.238 174.490 174.700 0.047 0.000 0.942 77 T CA 0.319 62.489 62.100 0.118 0.000 0.997 77 T CB -0.180 68.706 68.868 0.030 0.000 0.917 77 T HN 0.182 8.428 8.240 0.009 0.000 0.487 78 Y N 8.068 128.345 120.300 -0.038 0.000 2.335 78 Y HA 0.503 5.241 4.550 0.024 -0.174 0.323 78 Y C 0.053 175.871 175.900 -0.136 0.000 1.224 78 Y CA -1.554 56.523 58.100 -0.039 0.000 1.241 78 Y CB 1.819 40.288 38.460 0.016 0.000 1.235 78 Y HN 0.141 8.715 8.280 0.491 0.000 0.492 79 T N 3.288 117.866 114.554 0.040 0.000 2.890 79 T HA 0.423 4.885 4.350 -0.188 -0.225 0.295 79 T C -1.295 173.282 174.700 -0.206 0.000 0.993 79 T CA -0.222 61.808 62.100 -0.118 0.000 0.979 79 T CB 1.743 70.539 68.868 -0.120 0.000 0.967 79 T HN 0.851 9.047 8.240 0.106 0.107 0.441 80 C N 8.246 127.274 119.300 -0.453 0.000 2.227 80 C HA 0.236 4.023 4.460 -1.122 0.000 0.333 80 C C -1.206 173.506 174.990 -0.463 0.000 1.145 80 C CA -2.192 56.310 59.018 -0.860 0.000 1.643 80 C CB -0.172 26.833 27.740 -1.226 0.000 2.185 80 C HN 0.361 8.325 8.230 -0.444 0.000 0.497 81 D N 8.581 128.774 120.400 -0.344 0.000 2.210 81 D HA 0.478 5.255 4.640 -0.044 -0.163 0.249 81 D C 0.335 176.589 176.300 -0.077 0.000 1.062 81 D CA -0.863 53.063 54.000 -0.123 0.000 0.891 81 D CB 2.571 43.317 40.800 -0.090 0.000 1.186 81 D HN -0.376 7.754 8.370 -0.400 0.000 0.432 82 I N -4.279 116.305 120.570 0.023 0.000 4.471 82 I HA 0.698 4.980 4.170 -0.044 -0.138 0.326 82 I C -0.406 175.703 176.117 -0.014 0.000 1.300 82 I CA -1.261 60.026 61.300 -0.022 0.000 1.237 82 I CB 2.618 40.561 38.000 -0.094 0.000 1.195 82 I HN -0.222 8.039 8.210 0.085 0.000 0.427 83 G N -1.164 107.640 108.800 0.006 0.000 2.901 83 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.194 83 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.194 83 G C -0.250 174.656 174.900 0.010 0.000 1.020 83 G CA 0.909 46.010 45.100 0.002 0.000 0.787 83 G HN -0.611 7.865 8.290 0.025 -0.171 0.477 84 Q N -0.239 119.577 119.800 0.026 0.000 2.471 84 Q HA 0.336 4.689 4.340 0.022 0.000 0.259 84 Q C -0.831 175.210 176.000 0.068 0.000 0.850 84 Q CA 0.361 56.184 55.803 0.034 0.000 0.981 84 Q CB 2.299 31.053 28.738 0.027 0.000 1.180 84 Q HN -0.009 8.278 8.270 0.030 0.000 0.571 85 A N -0.862 122.043 122.820 0.143 0.000 2.435 85 A HA 0.246 4.631 4.320 0.108 0.000 0.296 85 A C -2.823 174.914 177.584 0.255 0.000 1.147 85 A CA -0.864 51.308 52.037 0.226 0.000 0.775 85 A CB 2.167 21.400 19.000 0.389 0.000 1.340 85 A HN -0.549 7.687 8.150 0.143 0.000 0.427 86 Q N -1.846 117.926 119.800 -0.047 0.000 2.315 86 Q HA 0.670 5.065 4.340 -0.275 -0.219 0.273 86 Q C -0.888 174.724 176.000 -0.646 0.000 1.053 86 Q CA -0.933 54.685 55.803 -0.308 0.000 0.817 86 Q CB 3.535 32.167 28.738 -0.178 0.000 1.326 86 Q HN 0.129 8.352 8.270 -0.079 0.000 0.423 87 S N 1.421 116.568 115.700 -0.923 0.000 2.738 87 S HA 0.249 4.303 4.470 -0.693 0.000 0.284 87 S C -1.291 173.052 174.600 -0.427 0.000 1.146 87 S CA -1.296 56.438 58.200 -0.778 0.000 0.997 87 S CB 0.942 63.592 63.200 -0.917 0.000 1.081 87 S HN 0.103 7.876 8.310 -0.895 0.000 0.553 88 R N -1.242 119.064 120.500 -0.322 0.000 2.604 88 R HA 0.822 5.289 4.340 -0.222 -0.260 0.270 88 R C -1.764 174.409 176.300 -0.212 0.000 1.052 88 R CA -1.180 54.785 56.100 -0.225 0.000 0.902 88 R CB 4.230 34.438 30.300 -0.154 0.000 1.233 88 R HN 0.081 8.159 8.270 -0.320 0.000 0.455 89 A N 1.143 123.824 122.820 -0.232 0.000 2.547 89 A HA 0.385 4.658 4.320 -0.079 0.000 0.297 89 A C -2.844 174.733 177.584 -0.011 0.000 1.056 89 A CA -0.791 51.126 52.037 -0.201 0.000 0.688 89 A CB 3.902 22.590 19.000 -0.519 0.000 1.282 89 A HN 0.163 8.192 8.150 -0.201 0.000 0.400 90 Q N 0.662 120.542 119.800 0.133 0.000 2.241 90 Q HA 0.384 4.860 4.340 0.226 0.000 0.254 90 Q C -1.542 174.641 176.000 0.306 0.000 0.917 90 Q CA -1.268 54.658 55.803 0.206 0.000 0.919 90 Q CB 2.997 31.811 28.738 0.125 0.000 1.237 90 Q HN 0.184 8.860 8.270 0.114 -0.338 0.434 91 L N 3.593 125.003 121.223 0.311 0.000 2.346 91 L HA 0.595 5.182 4.340 0.141 -0.162 0.274 91 L C -1.780 175.166 176.870 0.127 0.000 1.007 91 L CA -1.303 53.659 54.840 0.204 0.000 0.818 91 L CB 3.134 45.301 42.059 0.179 0.000 1.284 91 L HN -0.276 8.148 8.230 0.322 0.000 0.424 92 L N 6.039 127.295 121.223 0.055 0.000 2.372 92 L HA 0.330 4.707 4.340 0.061 0.000 0.273 92 L C -2.167 174.711 176.870 0.014 0.000 0.989 92 L CA -0.917 53.949 54.840 0.042 0.000 0.841 92 L CB 3.086 45.165 42.059 0.032 0.000 1.225 92 L HN 0.002 8.242 8.230 0.016 0.000 0.414 93 V N 8.662 128.590 119.914 0.025 0.000 2.270 93 V HA 0.352 4.670 4.120 -0.010 -0.205 0.263 93 V C -0.183 175.915 176.094 0.007 0.000 1.066 93 V CA -0.712 61.593 62.300 0.009 0.000 0.857 93 V CB -1.195 30.641 31.823 0.020 0.000 1.099 93 V HN -0.008 8.208 8.190 0.044 0.000 0.476 94 Q N 7.222 127.021 119.800 -0.002 0.000 2.841 94 Q HA -0.041 4.302 4.340 0.005 0.000 0.198 94 Q C -0.132 175.867 176.000 -0.002 0.000 1.135 94 Q CA 0.756 56.559 55.803 -0.001 0.000 1.167 94 Q CB 0.853 29.588 28.738 -0.005 0.000 1.288 94 Q HN 0.539 8.696 8.270 -0.009 0.108 0.670 95 G N -2.447 106.351 108.800 -0.002 0.000 2.788 95 G HA2 0.295 4.254 3.960 -0.003 0.000 0.327 95 G HA3 0.295 4.255 3.960 -0.000 0.000 0.327 95 G C -1.001 173.896 174.900 -0.005 0.000 1.249 95 G CA -0.848 44.251 45.100 -0.002 0.000 1.063 95 G HN 0.408 8.697 8.290 -0.001 0.000 0.497 96 R N 2.921 123.416 120.500 -0.008 0.000 2.204 96 R HA -0.498 3.836 4.340 -0.011 0.000 0.253 96 R C -0.221 176.075 176.300 -0.007 0.000 1.172 96 R CA 1.745 57.839 56.100 -0.010 0.000 0.994 96 R CB -0.145 30.147 30.300 -0.012 0.000 0.874 96 R HN 0.316 8.580 8.270 -0.010 0.000 0.462 97 R N -0.156 120.341 120.500 -0.005 0.000 2.358 97 R HA 0.160 4.498 4.340 -0.004 0.000 0.309 97 R C -1.312 174.987 176.300 -0.002 0.000 1.026 97 R CA -0.581 55.517 56.100 -0.004 0.000 0.909 97 R CB 0.720 31.017 30.300 -0.004 0.000 1.153 97 R HN -0.259 7.956 8.270 -0.005 0.053 0.515 98 S N 5.608 121.307 115.700 -0.002 0.000 2.921 98 S HA 0.203 4.673 4.470 0.000 0.000 0.244 98 S C -0.072 174.528 174.600 -0.000 0.000 1.291 98 S CA -0.197 58.003 58.200 -0.001 0.000 1.010 98 S CB -0.100 63.100 63.200 -0.000 0.000 1.255 98 S HN 0.380 8.689 8.310 -0.003 0.000 0.492 99 G N 3.091 111.891 108.800 -0.000 0.000 2.451 99 G HA2 0.300 4.260 3.960 -0.000 0.000 0.303 99 G HA3 0.300 4.260 3.960 -0.000 0.000 0.303 99 G C -2.300 172.601 174.900 0.001 0.000 1.166 99 G CA -1.657 43.443 45.100 -0.000 0.000 0.884 99 G HN -0.256 8.034 8.290 -0.000 0.000 0.514 100 P HA 0.107 4.527 4.420 0.001 0.000 0.269 100 P C -0.244 177.057 177.300 0.001 0.000 1.263 100 P CA -0.180 62.921 63.100 0.001 0.000 0.813 100 P CB 0.662 32.363 31.700 0.001 0.000 0.868 101 S N 4.061 119.762 115.700 0.002 0.000 2.343 101 S HA -0.212 4.259 4.470 0.002 0.000 0.219 101 S C 0.986 175.587 174.600 0.002 0.000 1.033 101 S CA 1.620 59.821 58.200 0.002 0.000 1.014 101 S CB -0.112 63.090 63.200 0.002 0.000 0.915 101 S HN 0.325 8.636 8.310 0.002 0.000 0.435 102 S N 2.831 118.531 115.700 0.002 0.000 3.065 102 S HA -0.000 4.471 4.470 0.001 0.000 0.311 102 S C -0.585 174.016 174.600 0.001 0.000 1.204 102 S CA 0.310 58.511 58.200 0.001 0.000 1.040 102 S CB -0.931 62.270 63.200 0.002 0.000 1.436 102 S HN -0.252 8.059 8.310 0.002 0.000 0.532 103 G N 0.000 108.801 108.800 0.001 0.000 5.446 103 G HA2 0.000 nan 3.960 nan 0.000 0.244 103 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 103 G CA 0.000 45.100 45.100 0.001 0.000 0.502 103 G HN 0.000 8.270 8.290 0.001 0.020 0.925