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 2cp0_20_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGNL MLSALGLRLG DRVLLDGQKT GTLRFCGTTE FASGQWVGVE DATA SEQUENCE LDEPEGKNDG SVGGVRYFIC PPKQGLFASV SKISKAVDAS GPSSG 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 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 2 S N 0.398 116.102 115.700 0.007 0.000 2.601 2 S HA 0.210 4.684 4.470 0.007 0.000 0.271 2 S C -0.153 174.453 174.600 0.010 0.000 1.305 2 S CA -0.129 58.076 58.200 0.008 0.000 1.022 2 S CB 0.772 63.977 63.200 0.008 0.000 0.940 2 S HN 0.023 8.338 8.310 0.007 0.000 0.525 3 S N -0.076 115.629 115.700 0.010 0.000 3.654 3 S HA -0.216 4.260 4.470 0.010 0.000 0.640 3 S C -0.421 174.186 174.600 0.011 0.000 2.223 3 S CA 0.748 58.955 58.200 0.011 0.000 2.391 3 S CB 0.298 63.507 63.200 0.015 0.000 0.328 3 S HN 0.276 8.590 8.310 0.008 0.000 1.790 4 G N -1.235 107.572 108.800 0.012 0.000 3.976 4 G HA2 -0.083 3.885 3.960 0.013 0.000 0.178 4 G HA3 -0.083 3.883 3.960 0.009 0.000 0.178 4 G C 0.113 175.019 174.900 0.010 0.000 0.859 4 G CA -0.137 44.970 45.100 0.011 0.000 0.895 4 G HN 0.116 8.414 8.290 0.012 0.000 0.390 5 S N 0.122 115.827 115.700 0.008 0.000 2.355 5 S HA 0.155 4.627 4.470 0.004 0.000 0.216 5 S C 0.707 175.311 174.600 0.005 0.000 1.037 5 S CA 0.529 58.731 58.200 0.004 0.000 0.955 5 S CB 0.432 63.633 63.200 0.001 0.000 0.877 5 S HN -0.305 8.010 8.310 0.007 0.000 0.488 6 S N 1.980 117.684 115.700 0.007 0.000 2.437 6 S HA -0.045 4.425 4.470 0.000 0.000 0.304 6 S C -0.081 174.533 174.600 0.023 0.000 1.167 6 S CA 0.718 58.923 58.200 0.009 0.000 1.106 6 S CB -0.442 62.765 63.200 0.011 0.000 1.099 6 S HN -0.322 7.993 8.310 0.007 0.000 0.524 7 G N 5.786 114.599 108.800 0.021 0.000 4.783 7 G HA2 0.090 4.092 3.960 0.071 0.000 0.225 7 G HA3 0.090 4.079 3.960 0.048 0.000 0.225 7 G C -1.563 173.360 174.900 0.039 0.000 1.572 7 G CA 0.613 45.741 45.100 0.046 0.000 1.037 7 G HN -0.072 8.221 8.290 0.006 0.000 0.487 8 G N 0.091 108.890 108.800 -0.001 0.000 2.601 8 G HA2 -0.163 3.791 3.960 -0.010 0.000 0.080 8 G HA3 -0.163 3.801 3.960 0.007 0.000 0.080 8 G C -1.576 173.292 174.900 -0.052 0.000 1.046 8 G CA 0.632 45.723 45.100 -0.015 0.000 1.143 8 G HN -0.385 7.893 8.290 -0.021 0.000 0.507 9 N N 2.666 121.347 118.700 -0.032 0.000 2.744 9 N HA 0.070 4.779 4.740 -0.053 0.000 0.290 9 N C 0.012 175.499 175.510 -0.038 0.000 1.206 9 N CA 0.299 53.327 53.050 -0.038 0.000 1.119 9 N CB -0.735 37.739 38.487 -0.022 0.000 1.449 9 N HN 0.141 8.513 8.380 -0.014 0.000 0.514 10 L N 3.174 124.365 121.223 -0.053 0.000 2.013 10 L HA -0.105 4.215 4.340 -0.034 0.000 0.204 10 L C 1.002 177.844 176.870 -0.045 0.000 1.081 10 L CA 2.733 57.546 54.840 -0.046 0.000 0.751 10 L CB 0.616 42.643 42.059 -0.052 0.000 0.901 10 L HN 0.023 8.172 8.230 -0.072 0.037 0.440 11 M N -3.767 115.799 119.600 -0.056 0.000 2.435 11 M HA -0.074 4.378 4.480 -0.048 0.000 0.265 11 M C 2.153 178.427 176.300 -0.044 0.000 1.104 11 M CA 1.364 56.633 55.300 -0.052 0.000 1.140 11 M CB -0.611 31.950 32.600 -0.064 0.000 1.372 11 M HN -0.117 8.133 8.290 -0.066 0.000 0.456 12 L N -1.342 119.855 121.223 -0.044 0.000 2.127 12 L HA -0.428 3.892 4.340 -0.034 0.000 0.211 12 L C 2.178 179.031 176.870 -0.028 0.000 1.089 12 L CA 3.226 58.045 54.840 -0.035 0.000 0.757 12 L CB -0.840 41.198 42.059 -0.035 0.000 0.899 12 L HN 0.178 8.377 8.230 -0.052 0.000 0.434 13 S N -2.697 112.987 115.700 -0.027 0.000 2.402 13 S HA -0.294 4.165 4.470 -0.018 0.000 0.229 13 S C 0.970 175.557 174.600 -0.021 0.000 1.021 13 S CA 2.576 60.763 58.200 -0.021 0.000 0.974 13 S CB -0.124 63.065 63.200 -0.019 0.000 0.800 13 S HN -0.071 8.200 8.310 -0.031 0.020 0.484 14 A N 1.002 123.806 122.820 -0.025 0.000 1.930 14 A HA -0.092 4.215 4.320 -0.021 0.000 0.215 14 A C 1.131 178.701 177.584 -0.023 0.000 1.176 14 A CA 2.237 54.259 52.037 -0.025 0.000 0.632 14 A CB -0.052 18.931 19.000 -0.029 0.000 0.819 14 A HN -0.469 7.527 8.150 -0.029 0.136 0.445 15 L N -4.573 116.635 121.223 -0.025 0.000 2.034 15 L HA -0.126 4.200 4.340 -0.023 0.000 0.203 15 L C 1.114 177.972 176.870 -0.019 0.000 1.074 15 L CA 1.445 56.271 54.840 -0.023 0.000 0.748 15 L CB 0.708 42.751 42.059 -0.026 0.000 0.905 15 L HN -0.466 7.747 8.230 -0.028 0.000 0.439 16 G N -3.862 104.927 108.800 -0.019 0.000 2.247 16 G HA2 -0.231 3.720 3.960 -0.014 0.000 0.111 16 G HA3 -0.231 3.721 3.960 -0.014 0.000 0.111 16 G C -1.963 172.928 174.900 -0.015 0.000 1.045 16 G CA -0.432 44.659 45.100 -0.015 0.000 0.715 16 G HN -0.160 8.117 8.290 -0.021 0.000 0.485 17 L N -1.727 119.486 121.223 -0.017 0.000 2.371 17 L HA 0.343 4.674 4.340 -0.014 0.000 0.262 17 L C -2.162 174.699 176.870 -0.015 0.000 1.006 17 L CA -0.833 53.998 54.840 -0.016 0.000 0.818 17 L CB 3.079 45.127 42.059 -0.018 0.000 1.354 17 L HN -0.701 7.518 8.230 -0.019 0.000 0.415 18 R N 0.485 120.977 120.500 -0.012 0.000 2.782 18 R HA 0.328 4.662 4.340 -0.010 0.000 0.258 18 R C -0.746 175.549 176.300 -0.009 0.000 1.055 18 R CA -1.962 54.132 56.100 -0.009 0.000 1.065 18 R CB 1.783 32.080 30.300 -0.005 0.000 1.172 18 R HN -0.096 8.167 8.270 -0.012 0.000 0.510 19 L N -0.602 120.620 121.223 -0.003 0.000 2.439 19 L HA -0.127 4.209 4.340 -0.006 0.000 0.269 19 L C 1.497 178.367 176.870 -0.001 0.000 1.179 19 L CA 1.632 56.473 54.840 0.002 0.000 0.828 19 L CB -0.027 42.045 42.059 0.022 0.000 1.106 19 L HN 0.282 8.512 8.230 0.001 0.000 0.467 20 G N 0.636 109.430 108.800 -0.010 0.000 2.358 20 G HA2 -0.426 3.609 3.960 -0.023 0.000 0.224 20 G HA3 -0.426 3.530 3.960 -0.006 0.000 0.224 20 G C -0.028 174.858 174.900 -0.024 0.000 1.073 20 G CA -0.102 44.989 45.100 -0.016 0.000 0.635 20 G HN 0.319 8.600 8.290 -0.015 0.000 0.509 21 D N 2.229 122.617 120.400 -0.020 0.000 2.354 21 D HA 0.038 4.666 4.640 -0.019 0.000 0.238 21 D C -0.537 175.746 176.300 -0.029 0.000 1.250 21 D CA 0.791 54.778 54.000 -0.021 0.000 0.911 21 D CB 1.443 42.233 40.800 -0.017 0.000 1.163 21 D HN -0.284 7.984 8.370 -0.016 0.093 0.456 22 R N -3.143 117.341 120.500 -0.027 0.000 2.543 22 R HA 0.323 4.758 4.340 -0.040 -0.118 0.268 22 R C -0.120 176.163 176.300 -0.028 0.000 1.067 22 R CA 0.302 56.384 56.100 -0.031 0.000 1.142 22 R CB 1.149 31.433 30.300 -0.026 0.000 1.110 22 R HN 0.078 8.334 8.270 -0.022 0.000 0.549 23 V N -5.389 114.507 119.914 -0.030 0.000 2.971 23 V HA 0.369 4.477 4.120 -0.021 0.000 0.309 23 V C -2.351 173.730 176.094 -0.021 0.000 1.130 23 V CA -1.703 60.583 62.300 -0.025 0.000 0.964 23 V CB 3.462 35.269 31.823 -0.026 0.000 1.029 23 V HN 0.635 8.805 8.190 -0.034 0.000 0.427 24 L N 4.298 125.511 121.223 -0.016 0.000 2.268 24 L HA 0.447 4.924 4.340 -0.013 -0.145 0.289 24 L C -1.362 175.502 176.870 -0.010 0.000 1.064 24 L CA -1.575 53.258 54.840 -0.013 0.000 0.824 24 L CB 1.007 43.060 42.059 -0.011 0.000 1.202 24 L HN 0.595 8.716 8.230 -0.016 0.100 0.433 25 L N 7.037 128.255 121.223 -0.008 0.000 2.281 25 L HA 0.203 4.542 4.340 -0.001 0.000 0.285 25 L C -0.371 176.500 176.870 0.001 0.000 1.074 25 L CA -0.020 54.818 54.840 -0.002 0.000 0.817 25 L CB 0.280 42.338 42.059 -0.001 0.000 1.168 25 L HN 0.152 8.281 8.230 -0.010 0.095 0.434 26 D N 0.945 121.347 120.400 0.003 0.000 2.983 26 D HA -0.346 4.296 4.640 0.004 0.000 0.225 26 D C 0.479 176.779 176.300 0.000 0.000 1.174 26 D CA 1.314 55.316 54.000 0.003 0.000 0.831 26 D CB -1.022 39.782 40.800 0.007 0.000 1.104 26 D HN 0.999 9.370 8.370 0.003 0.000 0.421 27 G N -4.720 104.079 108.800 -0.003 0.000 2.296 27 G HA2 -0.374 3.582 3.960 -0.005 0.000 0.282 27 G HA3 -0.374 3.583 3.960 -0.004 0.000 0.282 27 G C -0.540 174.358 174.900 -0.003 0.000 1.014 27 G CA 1.069 46.167 45.100 -0.004 0.000 0.812 27 G HN 0.039 8.288 8.290 -0.003 0.039 0.508 28 Q N -2.154 117.645 119.800 -0.003 0.000 2.452 28 Q HA 0.074 4.412 4.340 -0.003 0.000 0.190 28 Q C 0.192 176.190 176.000 -0.003 0.000 0.710 28 Q CA 0.511 56.312 55.803 -0.002 0.000 0.917 28 Q CB 2.471 31.209 28.738 -0.000 0.000 1.282 28 Q HN -0.181 7.945 8.270 -0.002 0.142 0.447 29 K N 0.521 120.920 120.400 -0.003 0.000 2.120 29 K HA 0.051 4.368 4.320 -0.005 0.000 0.245 29 K C -1.194 175.400 176.600 -0.009 0.000 1.024 29 K CA 0.029 56.313 56.287 -0.005 0.000 0.906 29 K CB 1.023 33.521 32.500 -0.003 0.000 1.051 29 K HN -0.190 8.059 8.250 -0.001 0.000 0.491 30 T N -2.164 112.382 114.554 -0.013 0.000 2.928 30 T HA 0.744 5.256 4.350 -0.018 -0.173 0.296 30 T C -1.297 173.387 174.700 -0.027 0.000 1.000 30 T CA -1.983 60.106 62.100 -0.018 0.000 0.989 30 T CB 3.496 72.354 68.868 -0.016 0.000 1.005 30 T HN -0.021 8.212 8.240 -0.012 0.000 0.442 31 G N 2.247 111.026 108.800 -0.035 0.000 2.672 31 G HA2 0.792 4.827 3.960 -0.053 0.000 0.292 31 G HA3 0.792 4.699 3.960 -0.060 0.018 0.292 31 G C -2.843 172.018 174.900 -0.066 0.000 1.375 31 G CA -0.907 44.160 45.100 -0.054 0.000 0.890 31 G HN 0.345 8.616 8.290 -0.032 0.000 0.476 32 T N 2.617 117.115 114.554 -0.094 0.000 2.867 32 T HA 0.253 4.560 4.350 -0.073 0.000 0.282 32 T C -1.024 173.593 174.700 -0.139 0.000 1.000 32 T CA 0.481 62.520 62.100 -0.101 0.000 1.042 32 T CB 1.887 70.695 68.868 -0.100 0.000 0.973 32 T HN 0.424 8.496 8.240 -0.108 0.104 0.465 33 L N 4.846 126.008 121.223 -0.102 0.000 2.395 33 L HA 0.329 4.747 4.340 -0.114 -0.146 0.269 33 L C -0.976 175.830 176.870 -0.107 0.000 1.133 33 L CA -0.152 54.630 54.840 -0.095 0.000 0.812 33 L CB 1.358 43.388 42.059 -0.048 0.000 1.125 33 L HN -0.017 8.168 8.230 -0.074 0.000 0.452 34 R N 1.304 121.750 120.500 -0.089 0.000 3.350 34 R HA 0.175 4.511 4.340 -0.008 0.000 0.148 34 R C -0.713 175.717 176.300 0.216 0.000 0.732 34 R CA 0.434 56.520 56.100 -0.024 0.000 1.152 34 R CB 3.047 33.180 30.300 -0.279 0.000 1.613 34 R HN 0.045 8.277 8.270 -0.063 0.000 0.529 35 F N -0.180 119.849 119.950 0.131 0.000 2.538 35 F HA 0.213 4.877 4.527 0.227 0.000 0.325 35 F C -1.849 174.083 175.800 0.220 0.000 1.066 35 F CA -1.149 57.012 58.000 0.269 0.000 0.946 35 F CB 2.941 42.267 39.000 0.543 0.000 1.199 35 F HN -0.678 7.788 8.300 0.276 0.000 0.473 36 C N 2.358 121.169 119.300 -0.814 0.000 3.082 36 C HA 0.651 5.022 4.460 -0.364 -0.130 0.324 36 C C -1.416 173.121 174.990 -0.755 0.000 1.210 36 C CA -1.411 57.264 59.018 -0.572 0.000 1.366 36 C CB 4.458 32.064 27.740 -0.223 0.000 1.756 36 C HN 0.302 7.790 8.230 -1.236 0.000 0.485 37 G N 3.086 111.660 108.800 -0.376 0.000 2.358 37 G HA2 -0.160 3.727 3.960 -0.122 0.000 0.198 37 G HA3 -0.160 3.661 3.960 -0.232 0.000 0.198 37 G C -2.304 172.576 174.900 -0.033 0.000 1.220 37 G CA -0.172 44.806 45.100 -0.203 0.000 1.187 37 G HN 0.257 8.410 8.290 -0.228 0.000 0.544 38 T N 0.392 114.984 114.554 0.064 0.000 2.881 38 T HA 0.553 5.289 4.350 0.183 -0.276 0.278 38 T C -0.036 174.819 174.700 0.258 0.000 0.982 38 T CA -1.986 60.206 62.100 0.155 0.000 0.989 38 T CB 1.671 70.594 68.868 0.092 0.000 1.058 38 T HN -0.018 8.251 8.240 0.047 0.000 0.529 39 T N -2.528 112.072 114.554 0.076 0.000 2.937 39 T HA 0.183 4.619 4.350 0.143 0.000 0.283 39 T C -0.386 174.127 174.700 -0.311 0.000 1.012 39 T CA -1.519 60.447 62.100 -0.223 0.000 0.997 39 T CB 2.116 70.319 68.868 -1.108 0.000 1.136 39 T HN -0.363 7.912 8.240 0.059 0.000 0.551 40 E N 1.422 121.437 120.200 -0.309 0.000 2.598 40 E HA 0.215 4.517 4.350 -0.081 0.000 0.233 40 E C -0.987 175.633 176.600 0.034 0.000 1.173 40 E CA -0.531 55.819 56.400 -0.083 0.000 1.473 40 E CB -0.720 28.992 29.700 0.021 0.000 1.398 40 E HN 0.104 8.315 8.360 -0.249 0.000 0.431 41 F N -7.221 112.719 119.950 -0.016 0.000 2.201 41 F HA 0.284 4.793 4.527 -0.029 0.000 0.383 41 F C -0.893 174.892 175.800 -0.024 0.000 0.855 41 F CA 0.216 58.191 58.000 -0.043 0.000 0.989 41 F CB -0.186 38.756 39.000 -0.096 0.000 1.171 41 F HN -0.672 7.155 8.300 -0.661 0.076 0.591 42 A N -0.507 122.110 122.820 -0.338 0.000 2.055 42 A HA 0.182 4.574 4.320 0.120 0.000 0.205 42 A C -0.212 177.368 177.584 -0.006 0.000 1.235 42 A CA 0.221 52.242 52.037 -0.028 0.000 0.822 42 A CB 1.277 20.315 19.000 0.064 0.000 0.903 42 A HN -0.456 6.837 8.150 -1.428 0.000 0.473 43 S N -1.662 113.962 115.700 -0.126 0.000 3.471 43 S HA -0.322 4.246 4.470 -0.012 -0.106 0.577 43 S C -0.481 174.200 174.600 0.136 0.000 0.626 43 S CA 0.943 59.150 58.200 0.011 0.000 1.399 43 S CB -0.872 62.333 63.200 0.009 0.000 0.984 43 S HN -0.355 7.704 8.310 -0.418 0.000 0.905 44 G N 1.736 110.662 108.800 0.211 0.000 2.313 44 G HA2 -0.126 3.845 3.960 0.018 0.000 0.296 44 G HA3 -0.126 3.880 3.960 0.077 0.000 0.296 44 G C -2.799 172.072 174.900 -0.049 0.000 1.356 44 G CA -0.205 44.945 45.100 0.085 0.000 0.833 44 G HN -0.654 7.781 8.290 0.240 0.000 0.552 45 Q N 0.739 120.360 119.800 -0.298 0.000 2.320 45 Q HA -0.199 4.047 4.340 -0.156 0.000 0.262 45 Q C -1.039 174.622 176.000 -0.564 0.000 1.225 45 Q CA 2.221 57.828 55.803 -0.328 0.000 0.916 45 Q CB -0.486 28.070 28.738 -0.302 0.000 1.417 45 Q HN 0.266 8.369 8.270 -0.278 0.000 0.462 46 W N 4.213 125.516 121.300 0.005 0.000 3.033 46 W HA 0.353 5.205 4.660 0.081 -0.144 0.336 46 W C -2.305 174.247 176.519 0.056 0.000 1.173 46 W CA -0.991 56.395 57.345 0.069 0.000 1.185 46 W CB 4.413 33.944 29.460 0.118 0.000 1.425 46 W HN 0.764 8.996 8.180 0.087 0.000 0.536 47 V N -5.228 114.939 119.914 0.421 0.000 2.851 47 V HA 0.552 4.874 4.120 0.171 -0.100 0.307 47 V C -1.476 174.821 176.094 0.338 0.000 1.129 47 V CA -2.827 59.628 62.300 0.259 0.000 0.932 47 V CB 3.216 35.096 31.823 0.094 0.000 1.024 47 V HN 0.816 9.345 8.190 0.565 0.000 0.426 48 G N 3.881 112.903 108.800 0.371 0.000 2.338 48 G HA2 0.408 4.375 3.960 -0.172 0.000 0.295 48 G HA3 0.408 4.574 3.960 0.344 0.000 0.295 48 G C -2.212 172.589 174.900 -0.165 0.000 1.132 48 G CA -0.546 44.621 45.100 0.111 0.000 0.922 48 G HN 0.578 8.977 8.290 0.415 0.140 0.427 49 V N 5.313 125.072 119.914 -0.257 0.000 2.540 49 V HA 0.614 4.804 4.120 -0.236 -0.211 0.302 49 V C -1.452 174.480 176.094 -0.270 0.000 1.035 49 V CA -1.673 60.492 62.300 -0.226 0.000 0.873 49 V CB 3.238 35.000 31.823 -0.102 0.000 0.992 49 V HN 0.947 8.848 8.190 -0.298 0.111 0.428 50 E N 7.024 127.056 120.200 -0.280 0.000 2.167 50 E HA 0.197 4.448 4.350 -0.165 0.000 0.284 50 E C -0.908 175.630 176.600 -0.104 0.000 1.016 50 E CA -1.624 54.656 56.400 -0.200 0.000 0.817 50 E CB 2.104 31.667 29.700 -0.230 0.000 1.080 50 E HN 0.733 8.808 8.360 -0.282 0.115 0.397 51 L N 7.330 128.516 121.223 -0.062 0.000 2.367 51 L HA -0.142 4.174 4.340 -0.040 0.000 0.275 51 L C 0.140 176.995 176.870 -0.026 0.000 1.129 51 L CA 0.968 55.787 54.840 -0.036 0.000 0.839 51 L CB 0.017 42.064 42.059 -0.019 0.000 1.133 51 L HN 0.055 8.253 8.230 -0.053 0.000 0.453 52 D N 3.114 123.500 120.400 -0.024 0.000 2.084 52 D HA -0.109 4.519 4.640 -0.019 0.000 0.194 52 D C 0.507 176.802 176.300 -0.009 0.000 0.990 52 D CA 2.906 56.896 54.000 -0.017 0.000 0.826 52 D CB 0.806 41.596 40.800 -0.016 0.000 0.971 52 D HN -0.127 8.227 8.370 -0.026 0.000 0.453 53 E N -1.754 118.442 120.200 -0.007 0.000 2.343 53 E HA 0.201 4.550 4.350 -0.001 0.000 0.269 53 E C -2.076 174.525 176.600 0.001 0.000 1.047 53 E CA -2.275 54.123 56.400 -0.002 0.000 0.874 53 E CB 0.612 30.311 29.700 -0.002 0.000 1.033 53 E HN -0.013 8.342 8.360 -0.009 0.000 0.409 54 P HA -0.171 4.254 4.420 0.008 0.000 0.248 54 P C -1.592 175.712 177.300 0.006 0.000 1.254 54 P CA 0.714 63.818 63.100 0.006 0.000 1.252 54 P CB -0.283 31.421 31.700 0.006 0.000 1.465 55 E N 1.834 122.038 120.200 0.007 0.000 2.347 55 E HA 0.130 4.485 4.350 0.009 0.000 0.285 55 E C -1.387 175.219 176.600 0.010 0.000 0.925 55 E CA -0.491 55.914 56.400 0.008 0.000 0.779 55 E CB 4.732 34.436 29.700 0.006 0.000 1.233 55 E HN -0.124 8.241 8.360 0.007 0.000 0.414 56 G N 0.808 109.616 108.800 0.014 0.000 2.336 56 G HA2 -0.004 3.968 3.960 0.019 0.000 0.300 56 G HA3 -0.004 4.045 3.960 0.020 -0.077 0.300 56 G C -2.152 172.759 174.900 0.019 0.000 1.375 56 G CA 0.350 45.461 45.100 0.018 0.000 0.885 56 G HN 0.027 8.325 8.290 0.013 0.000 0.599 57 K N -1.119 119.295 120.400 0.024 0.000 2.706 57 K HA 0.191 4.516 4.320 0.009 0.000 0.203 57 K C -1.388 175.221 176.600 0.015 0.000 1.102 57 K CA -0.216 56.080 56.287 0.014 0.000 1.058 57 K CB 0.938 33.444 32.500 0.009 0.000 0.779 57 K HN 0.295 8.564 8.250 0.032 0.000 0.483 58 N N -2.005 116.713 118.700 0.030 0.000 2.934 58 N HA 0.169 4.912 4.740 0.006 0.000 0.253 58 N C -2.577 172.950 175.510 0.028 0.000 1.466 58 N CA -0.377 52.693 53.050 0.033 0.000 0.858 58 N CB 3.801 42.349 38.487 0.103 0.000 1.459 58 N HN -0.533 7.867 8.380 0.033 0.000 0.532 59 D N -1.113 119.290 120.400 0.006 0.000 2.599 59 D HA 0.409 5.066 4.640 0.028 0.000 0.249 59 D C -0.162 176.103 176.300 -0.057 0.000 1.313 59 D CA -0.622 53.377 54.000 -0.001 0.000 0.815 59 D CB 1.654 42.450 40.800 -0.007 0.000 1.077 59 D HN 0.419 8.786 8.370 -0.006 0.000 0.492 60 G N -1.938 106.764 108.800 -0.162 0.000 2.284 60 G HA2 -0.402 2.700 3.960 -1.430 0.000 0.230 60 G HA3 -0.402 3.453 3.960 -0.543 -0.221 0.230 60 G C -1.620 173.081 174.900 -0.332 0.000 1.021 60 G CA 0.598 45.322 45.100 -0.627 0.000 0.619 60 G HN 0.259 8.452 8.290 -0.063 0.059 0.510 61 S N 1.229 116.854 115.700 -0.125 0.000 2.482 61 S HA 0.731 5.332 4.470 0.011 -0.124 0.303 61 S C -1.201 173.365 174.600 -0.057 0.000 1.091 61 S CA -0.377 57.791 58.200 -0.054 0.000 1.057 61 S CB 2.740 65.899 63.200 -0.068 0.000 1.031 61 S HN -0.597 7.550 8.310 -0.105 0.099 0.485 62 V N 5.061 124.942 119.914 -0.055 0.000 2.483 62 V HA 0.179 4.216 4.120 -0.137 0.000 0.297 62 V C 0.383 176.404 176.094 -0.122 0.000 1.027 62 V CA -1.101 61.115 62.300 -0.140 0.000 0.855 62 V CB 1.392 33.032 31.823 -0.305 0.000 0.995 62 V HN 0.130 8.330 8.190 0.016 0.000 0.424 63 G N 9.239 117.968 108.800 -0.119 0.000 2.846 63 G HA2 -0.437 3.470 3.960 -0.089 0.000 0.317 63 G HA3 -0.437 3.462 3.960 -0.102 0.000 0.317 63 G C -0.139 174.717 174.900 -0.073 0.000 1.210 63 G CA 1.228 46.270 45.100 -0.095 0.000 0.972 63 G HN 0.582 8.801 8.290 -0.120 0.000 0.567 64 G N 2.766 111.525 108.800 -0.068 0.000 4.100 64 G HA2 0.333 4.254 3.960 -0.065 0.000 0.294 64 G HA3 0.333 4.259 3.960 -0.057 0.000 0.294 64 G C -1.329 173.516 174.900 -0.091 0.000 1.040 64 G CA -0.211 44.849 45.100 -0.067 0.000 0.829 64 G HN 0.211 8.463 8.290 -0.063 0.000 0.505 65 V N 0.717 120.563 119.914 -0.112 0.000 2.638 65 V HA 0.190 4.181 4.120 -0.215 0.000 0.306 65 V C -1.961 173.985 176.094 -0.248 0.000 1.052 65 V CA -0.679 61.492 62.300 -0.214 0.000 0.885 65 V CB 3.465 35.122 31.823 -0.276 0.000 0.999 65 V HN -0.576 7.561 8.190 -0.088 0.000 0.424 66 R N 6.443 126.763 120.500 -0.299 0.000 2.295 66 R HA 0.288 4.546 4.340 -0.136 0.000 0.324 66 R C -0.981 175.116 176.300 -0.339 0.000 0.968 66 R CA -0.563 55.404 56.100 -0.223 0.000 0.837 66 R CB 1.044 31.265 30.300 -0.132 0.000 1.133 66 R HN 0.318 8.410 8.270 -0.297 0.000 0.450 67 Y N 6.150 126.316 120.300 -0.223 0.000 2.441 67 Y HA -0.028 4.448 4.550 -0.123 0.000 0.288 67 Y C -0.968 175.027 175.900 0.158 0.000 1.118 67 Y CA 1.507 59.546 58.100 -0.102 0.000 1.215 67 Y CB 1.730 40.194 38.460 0.007 0.000 1.118 67 Y HN 0.208 8.488 8.280 0.000 0.000 0.547 68 F N -7.679 112.409 119.950 0.230 0.000 2.900 68 F HA 0.214 4.801 4.527 0.100 0.000 0.321 68 F C -2.637 173.225 175.800 0.103 0.000 1.160 68 F CA -1.113 56.970 58.000 0.139 0.000 0.890 68 F CB 0.798 39.881 39.000 0.139 0.000 1.334 68 F HN -0.896 7.189 8.300 -0.357 0.000 0.459 69 I N 1.555 122.307 120.570 0.303 0.000 2.355 69 I HA 0.289 4.521 4.170 0.104 0.000 0.288 69 I C -0.613 175.637 176.117 0.222 0.000 0.999 69 I CA -0.506 60.900 61.300 0.177 0.000 1.163 69 I CB 0.604 38.668 38.000 0.107 0.000 1.316 69 I HN 0.066 8.479 8.210 0.339 0.000 0.454 70 C N 7.034 126.452 119.300 0.197 0.000 3.171 70 C HA 0.542 5.082 4.460 0.133 0.000 0.308 70 C C -2.898 172.150 174.990 0.097 0.000 1.334 70 C CA -3.850 55.269 59.018 0.168 0.000 1.473 70 C CB 1.473 29.364 27.740 0.252 0.000 1.866 70 C HN 0.243 8.559 8.230 0.144 0.000 0.465 71 P HA 0.087 4.529 4.420 0.037 0.000 0.271 71 P C -2.290 175.035 177.300 0.041 0.000 1.233 71 P CA -0.795 62.331 63.100 0.044 0.000 0.795 71 P CB -0.551 31.169 31.700 0.034 0.000 0.936 72 P HA -0.323 4.491 4.420 0.019 -0.382 0.267 72 P C -0.575 176.738 177.300 0.022 0.000 1.209 72 P CA 0.030 63.142 63.100 0.021 0.000 0.763 72 P CB 0.075 31.783 31.700 0.013 0.000 0.816 73 K N 0.080 120.494 120.400 0.023 0.000 5.910 73 K HA -0.480 3.950 4.320 0.024 -0.096 0.496 73 K C -1.407 175.210 176.600 0.027 0.000 1.222 73 K CA 1.138 57.439 56.287 0.022 0.000 1.422 73 K CB -2.080 30.429 32.500 0.014 0.000 1.780 73 K HN -0.074 8.421 8.250 0.022 -0.232 0.384 74 Q N -1.218 118.605 119.800 0.039 0.000 2.241 74 Q HA 0.129 4.699 4.340 0.019 -0.219 0.184 74 Q C -0.353 175.670 176.000 0.039 0.000 0.712 74 Q CA 0.345 56.170 55.803 0.036 0.000 0.863 74 Q CB 3.729 32.495 28.738 0.047 0.000 1.256 74 Q HN -0.444 7.854 8.270 0.047 0.000 0.409 75 G N 0.360 109.219 108.800 0.099 0.000 2.365 75 G HA2 0.104 4.121 3.960 0.095 0.000 0.249 75 G HA3 0.104 4.218 3.960 0.257 0.000 0.249 75 G C -2.653 172.199 174.900 -0.080 0.000 1.288 75 G CA 0.596 45.764 45.100 0.112 0.000 0.887 75 G HN -0.251 8.109 8.290 0.117 0.000 0.524 76 L N 4.011 125.090 121.223 -0.240 0.000 2.439 76 L HA 0.460 4.768 4.340 -0.053 0.000 0.270 76 L C -2.122 174.582 176.870 -0.276 0.000 0.972 76 L CA -0.236 54.503 54.840 -0.169 0.000 0.836 76 L CB 4.097 46.133 42.059 -0.039 0.000 1.255 76 L HN 0.183 8.248 8.230 -0.275 0.000 0.404 77 F N 6.473 126.489 119.950 0.110 0.000 2.313 77 F HA 0.724 5.618 4.527 0.218 -0.236 0.369 77 F C -0.041 175.954 175.800 0.325 0.000 1.109 77 F CA -1.346 56.755 58.000 0.169 0.000 1.132 77 F CB 0.219 39.237 39.000 0.030 0.000 1.291 77 F HN 0.312 8.786 8.300 0.291 0.000 0.496 78 A N 5.174 128.297 122.820 0.505 0.000 2.347 78 A HA 0.462 5.291 4.320 0.848 0.000 0.301 78 A C -2.154 175.665 177.584 0.392 0.000 1.163 78 A CA -1.437 50.924 52.037 0.540 0.000 0.860 78 A CB 2.853 22.008 19.000 0.258 0.000 1.367 78 A HN 0.238 8.595 8.150 0.345 0.000 0.461 79 S N -2.079 113.641 115.700 0.033 0.000 2.632 79 S HA 0.218 4.665 4.470 -0.262 -0.134 0.271 79 S C 1.649 176.195 174.600 -0.089 0.000 1.260 79 S CA -0.839 57.229 58.200 -0.219 0.000 1.010 79 S CB 0.931 63.864 63.200 -0.446 0.000 0.965 79 S HN 0.079 8.419 8.310 0.050 0.000 0.534 80 V N 0.950 120.801 119.914 -0.105 0.000 2.392 80 V HA -0.378 3.720 4.120 -0.037 0.000 0.249 80 V C 1.292 177.349 176.094 -0.062 0.000 1.059 80 V CA 3.548 65.809 62.300 -0.066 0.000 1.051 80 V CB -0.209 31.572 31.823 -0.072 0.000 0.658 80 V HN 0.340 8.439 8.190 -0.152 0.000 0.455 81 S N -0.765 114.883 115.700 -0.086 0.000 2.419 81 S HA -0.200 4.237 4.470 -0.056 0.000 0.233 81 S C 0.546 175.118 174.600 -0.046 0.000 1.016 81 S CA 2.488 60.648 58.200 -0.068 0.000 0.974 81 S CB -0.280 62.870 63.200 -0.084 0.000 0.786 81 S HN 0.044 8.266 8.310 -0.122 0.015 0.492 82 K N -1.246 119.129 120.400 -0.041 0.000 2.684 82 K HA 0.150 4.462 4.320 -0.013 0.000 0.215 82 K C -1.655 174.943 176.600 -0.002 0.000 1.073 82 K CA -0.783 55.497 56.287 -0.013 0.000 1.197 82 K CB -0.513 31.990 32.500 0.006 0.000 0.955 82 K HN -0.484 7.571 8.250 -0.057 0.160 0.473 83 I N -3.215 117.348 120.570 -0.012 0.000 3.006 83 I HA 0.177 4.344 4.170 -0.004 0.000 0.306 83 I C -2.000 174.108 176.117 -0.015 0.000 1.250 83 I CA -1.068 60.227 61.300 -0.009 0.000 0.996 83 I CB 4.138 42.133 38.000 -0.008 0.000 1.261 83 I HN -0.536 7.559 8.210 -0.021 0.102 0.442 84 S N 1.079 116.771 115.700 -0.013 0.000 2.599 84 S HA 0.287 4.747 4.470 -0.016 0.000 0.287 84 S C -1.201 173.390 174.600 -0.015 0.000 1.105 84 S CA -1.953 56.239 58.200 -0.014 0.000 0.899 84 S CB 2.851 66.044 63.200 -0.012 0.000 1.100 84 S HN 0.386 8.689 8.310 -0.012 0.000 0.482 85 K N 3.984 124.375 120.400 -0.015 0.000 2.412 85 K HA -0.196 4.114 4.320 -0.016 0.000 0.281 85 K C -0.748 175.844 176.600 -0.014 0.000 1.027 85 K CA 0.756 57.034 56.287 -0.015 0.000 0.989 85 K CB 0.597 33.089 32.500 -0.014 0.000 0.935 85 K HN 0.360 8.602 8.250 -0.015 0.000 0.475 86 A N 5.383 128.194 122.820 -0.015 0.000 2.259 86 A HA 0.085 4.398 4.320 -0.013 0.000 0.278 86 A C 0.202 177.778 177.584 -0.012 0.000 1.107 86 A CA -0.242 51.787 52.037 -0.014 0.000 0.828 86 A CB 0.815 19.805 19.000 -0.016 0.000 1.111 86 A HN 0.320 8.460 8.150 -0.016 0.000 0.498 87 V N -3.108 116.800 119.914 -0.011 0.000 0.588 87 V HA -0.498 3.617 4.120 -0.009 0.000 0.092 87 V C 0.021 176.110 176.094 -0.008 0.000 1.830 87 V CA 2.575 64.869 62.300 -0.009 0.000 3.401 87 V CB -1.137 30.680 31.823 -0.009 0.000 0.689 87 V HN 0.437 8.620 8.190 -0.011 0.000 0.712 88 D N 0.515 120.910 120.400 -0.009 0.000 2.705 88 D HA -0.475 4.160 4.640 -0.008 0.000 0.240 88 D C 0.260 176.556 176.300 -0.007 0.000 1.137 88 D CA 0.887 54.882 54.000 -0.008 0.000 0.677 88 D CB -0.488 40.307 40.800 -0.008 0.000 1.049 88 D HN 0.118 8.434 8.370 -0.009 0.049 0.427 89 A N -1.565 121.251 122.820 -0.007 0.000 1.260 89 A HA -0.431 3.885 4.320 -0.006 0.000 0.276 89 A C -0.183 177.397 177.584 -0.005 0.000 1.132 89 A CA 1.140 53.173 52.037 -0.006 0.000 1.094 89 A CB -0.962 18.035 19.000 -0.005 0.000 1.471 89 A HN 0.480 8.625 8.150 -0.007 0.000 0.723 90 S N -0.815 114.882 115.700 -0.005 0.000 3.760 90 S HA -0.304 4.164 4.470 -0.005 0.000 0.734 90 S C -0.455 174.143 174.600 -0.004 0.000 1.581 90 S CA 0.957 59.154 58.200 -0.005 0.000 1.575 90 S CB 0.230 63.427 63.200 -0.005 0.000 0.391 90 S HN 0.139 8.398 8.310 -0.005 0.048 0.901 91 G N -0.585 108.213 108.800 -0.004 0.000 2.608 91 G HA2 0.086 4.043 3.960 -0.003 0.000 0.291 91 G HA3 0.086 4.044 3.960 -0.003 0.000 0.291 91 G C -2.595 172.303 174.900 -0.003 0.000 1.425 91 G CA -0.441 44.657 45.100 -0.003 0.000 0.787 91 G HN -0.156 8.131 8.290 -0.004 0.000 0.484 92 P HA -0.055 4.364 4.420 -0.002 0.000 0.217 92 P C -1.005 176.294 177.300 -0.002 0.000 1.148 92 P CA 0.934 64.032 63.100 -0.002 0.000 0.828 92 P CB 0.440 32.139 31.700 -0.002 0.000 0.783 93 S N -5.349 110.350 115.700 -0.002 0.000 2.720 93 S HA 0.216 4.684 4.470 -0.002 0.000 0.287 93 S C -0.283 174.315 174.600 -0.003 0.000 1.168 93 S CA -1.319 56.880 58.200 -0.002 0.000 0.832 93 S CB 2.451 65.650 63.200 -0.002 0.000 1.166 93 S HN -0.769 7.507 8.310 -0.003 0.032 0.493 94 S N -0.031 115.668 115.700 -0.002 0.000 2.357 94 S HA -0.065 4.403 4.470 -0.003 0.000 0.221 94 S C 0.760 175.359 174.600 -0.003 0.000 1.031 94 S CA 1.778 59.977 58.200 -0.003 0.000 0.982 94 S CB 0.101 63.299 63.200 -0.002 0.000 0.853 94 S HN 0.249 8.557 8.310 -0.002 0.000 0.458 95 G N 0.000 108.799 108.800 -0.002 0.000 5.446 95 G HA2 0.000 nan 3.960 nan 0.000 0.244 95 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 95 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 95 G HN 0.000 8.289 8.290 -0.002 0.000 0.925