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 2cow_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQAL ASDSEEADEV PEWLREGEFV TVGAHKTGVV RYVGPADFQE DATA SEQUENCE GTWVGVELDL PSGKNDGSIG GKQYFRCNPG YGLLVRPSRV RRATSGPSSG 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 4.422 120.121 115.700 -0.000 0.000 2.653 2 S HA 0.184 4.654 4.470 -0.000 0.000 0.268 2 S C -0.597 174.002 174.600 -0.000 0.000 1.153 2 S CA -0.266 57.934 58.200 -0.000 0.000 1.036 2 S CB 2.110 65.310 63.200 -0.000 0.000 1.103 2 S HN -0.247 8.062 8.310 -0.000 0.000 0.466 3 S N 5.687 121.386 115.700 -0.000 0.000 2.694 3 S HA 0.257 4.726 4.470 -0.001 0.000 0.278 3 S C 0.747 175.347 174.600 -0.001 0.000 1.152 3 S CA -0.263 57.937 58.200 -0.001 0.000 1.010 3 S CB 1.137 64.337 63.200 -0.001 0.000 1.104 3 S HN 0.233 8.543 8.310 -0.000 0.000 0.547 4 G N 0.686 109.486 108.800 -0.001 0.000 2.421 4 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.216 4 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.216 4 G C -0.201 174.699 174.900 -0.001 0.000 1.171 4 G CA 0.780 45.879 45.100 -0.001 0.000 0.775 4 G HN 0.070 8.359 8.290 -0.001 0.000 0.543 5 S N 0.747 116.446 115.700 -0.001 0.000 2.584 5 S HA 0.106 4.576 4.470 -0.000 0.000 0.273 5 S C -1.568 173.032 174.600 -0.000 0.000 1.311 5 S CA 0.819 59.018 58.200 -0.000 0.000 1.034 5 S CB 0.898 64.097 63.200 -0.000 0.000 0.939 5 S HN -0.328 7.982 8.310 -0.001 0.000 0.513 6 S N 1.201 116.901 115.700 -0.000 0.000 2.542 6 S HA 0.182 4.651 4.470 -0.000 0.000 0.276 6 S C -0.924 173.676 174.600 0.000 0.000 1.148 6 S CA -0.223 57.977 58.200 -0.000 0.000 0.886 6 S CB 1.757 64.957 63.200 -0.000 0.000 1.109 6 S HN -0.020 8.290 8.310 -0.000 0.000 0.458 7 G N 1.165 109.965 108.800 0.000 0.000 2.334 7 G HA2 0.034 3.994 3.960 0.000 0.000 0.566 7 G HA3 0.034 3.994 3.960 0.000 0.000 0.566 7 G C -2.720 172.180 174.900 0.001 0.000 1.413 7 G CA -0.871 44.230 45.100 0.000 0.000 0.993 7 G HN 0.533 8.823 8.290 0.000 0.000 0.642 8 Q N -0.534 119.267 119.800 0.001 0.000 2.241 8 Q HA 0.749 5.090 4.340 0.001 0.000 0.262 8 Q C -0.866 175.135 176.000 0.001 0.000 1.014 8 Q CA -0.593 55.211 55.803 0.001 0.000 0.885 8 Q CB 2.143 30.882 28.738 0.001 0.000 1.311 8 Q HN 1.077 9.348 8.270 0.001 0.000 0.461 9 A N 4.783 127.604 122.820 0.001 0.000 3.409 9 A HA 0.245 4.567 4.320 0.002 0.000 0.282 9 A C -1.852 175.733 177.584 0.002 0.000 1.064 9 A CA -0.046 51.993 52.037 0.002 0.000 0.889 9 A CB 0.403 19.404 19.000 0.002 0.000 1.251 9 A HN 0.530 8.680 8.150 0.001 0.000 0.538 10 L N 0.331 121.555 121.223 0.002 0.000 2.562 10 L HA -0.145 4.196 4.340 0.002 0.000 0.271 10 L C -0.437 176.434 176.870 0.002 0.000 1.167 10 L CA 0.494 55.335 54.840 0.002 0.000 0.917 10 L CB 0.193 42.253 42.059 0.001 0.000 1.187 10 L HN -0.003 8.228 8.230 0.001 0.000 0.482 11 A N 5.445 128.266 122.820 0.003 0.000 1.876 11 A HA 0.141 4.463 4.320 0.003 0.000 0.193 11 A C -0.749 176.837 177.584 0.003 0.000 1.883 11 A CA -0.002 52.038 52.037 0.004 0.000 1.052 11 A CB 0.778 19.782 19.000 0.006 0.000 1.049 11 A HN 0.533 8.684 8.150 0.003 0.000 0.615 12 S N 0.113 115.815 115.700 0.004 0.000 2.733 12 S HA 0.138 4.609 4.470 0.001 0.000 0.294 12 S C -1.421 173.180 174.600 0.002 0.000 1.149 12 S CA 0.351 58.553 58.200 0.002 0.000 1.034 12 S CB 0.467 63.669 63.200 0.004 0.000 1.015 12 S HN -0.024 8.289 8.310 0.004 0.000 0.486 13 D N 4.051 124.451 120.400 -0.000 0.000 3.710 13 D HA 0.167 4.807 4.640 -0.001 0.000 0.274 13 D C -0.851 175.448 176.300 -0.002 0.000 1.572 13 D CA 1.038 55.038 54.000 -0.001 0.000 0.782 13 D CB -0.085 40.715 40.800 0.000 0.000 1.393 13 D HN 0.296 8.665 8.370 -0.001 0.000 0.671 14 S N 0.164 115.862 115.700 -0.003 0.000 3.624 14 S HA 0.033 4.501 4.470 -0.004 0.000 0.244 14 S C -0.163 174.433 174.600 -0.006 0.000 1.115 14 S CA 0.710 58.907 58.200 -0.004 0.000 0.820 14 S CB 1.354 64.552 63.200 -0.004 0.000 0.964 14 S HN 0.017 8.325 8.310 -0.003 0.000 0.508 15 E N 3.308 123.503 120.200 -0.007 0.000 2.028 15 E HA 0.047 4.391 4.350 -0.010 0.000 0.266 15 E C -1.347 175.246 176.600 -0.013 0.000 0.962 15 E CA -0.234 56.160 56.400 -0.010 0.000 0.784 15 E CB 0.304 29.998 29.700 -0.011 0.000 1.114 15 E HN 0.115 8.471 8.360 -0.006 0.000 0.414 16 E N 5.350 125.542 120.200 -0.014 0.000 2.055 16 E HA 0.130 4.470 4.350 -0.016 0.000 0.274 16 E C -1.105 175.480 176.600 -0.025 0.000 0.949 16 E CA -0.235 56.155 56.400 -0.017 0.000 0.775 16 E CB 0.284 29.976 29.700 -0.014 0.000 1.097 16 E HN 0.347 8.700 8.360 -0.013 0.000 0.404 17 A N 6.494 129.295 122.820 -0.031 0.000 2.475 17 A HA 0.230 4.524 4.320 -0.044 0.000 0.281 17 A C -0.733 176.817 177.584 -0.057 0.000 1.263 17 A CA -0.699 51.312 52.037 -0.043 0.000 0.776 17 A CB 1.585 20.560 19.000 -0.041 0.000 1.347 17 A HN 0.252 8.385 8.150 -0.028 0.000 0.443 18 D N 1.911 122.266 120.400 -0.076 0.000 3.168 18 D HA 0.033 4.618 4.640 -0.092 0.000 0.255 18 D C -0.973 175.268 176.300 -0.098 0.000 1.314 18 D CA -0.068 53.872 54.000 -0.100 0.000 0.900 18 D CB -1.055 39.660 40.800 -0.143 0.000 1.072 18 D HN 0.111 8.436 8.370 -0.075 0.000 0.487 19 E N 0.607 120.759 120.200 -0.080 0.000 2.480 19 E HA -0.218 4.080 4.350 -0.087 0.000 0.258 19 E C -1.165 175.361 176.600 -0.123 0.000 0.984 19 E CA 0.500 56.848 56.400 -0.087 0.000 0.930 19 E CB 0.425 30.086 29.700 -0.065 0.000 0.936 19 E HN -0.700 7.544 8.360 -0.065 0.077 0.466 20 V N 7.827 127.651 119.914 -0.151 0.000 2.389 20 V HA 0.138 4.116 4.120 -0.238 0.000 0.264 20 V C -0.866 175.047 176.094 -0.301 0.000 1.049 20 V CA -3.598 58.569 62.300 -0.222 0.000 0.932 20 V CB -0.479 31.227 31.823 -0.195 0.000 1.011 20 V HN 0.121 8.234 8.190 -0.129 0.000 0.475 21 P HA -0.032 4.174 4.420 -0.357 0.000 0.271 21 P C -0.395 176.542 177.300 -0.606 0.000 1.233 21 P CA -0.415 62.308 63.100 -0.629 0.000 0.795 21 P CB 0.905 31.825 31.700 -1.300 0.000 0.936 22 E N -1.668 118.268 120.200 -0.440 0.000 2.190 22 E HA -0.088 4.136 4.350 -0.209 0.000 0.191 22 E C 1.309 177.807 176.600 -0.171 0.000 0.978 22 E CA 2.163 58.426 56.400 -0.227 0.000 0.839 22 E CB 0.374 30.030 29.700 -0.072 0.000 0.787 22 E HN 0.238 8.384 8.360 -0.356 0.000 0.473 23 W N -3.843 117.458 121.300 0.002 0.000 2.425 23 W HA -0.174 4.490 4.660 0.007 0.000 0.277 23 W C -0.813 175.713 176.519 0.012 0.000 1.231 23 W CA -0.333 57.017 57.345 0.008 0.000 1.248 23 W CB -0.321 29.146 29.460 0.012 0.000 1.117 23 W HN -0.409 7.513 8.180 -0.429 0.000 0.568 24 L N 2.175 123.096 121.223 -0.503 0.000 2.562 24 L HA -0.225 4.213 4.340 0.163 0.000 0.271 24 L C -1.260 175.555 176.870 -0.091 0.000 1.167 24 L CA 0.909 55.544 54.840 -0.341 0.000 0.917 24 L CB -0.282 41.301 42.059 -0.793 0.000 1.187 24 L HN -0.651 6.760 8.230 -1.318 0.028 0.482 25 R N 0.896 121.431 120.500 0.058 0.000 2.765 25 R HA 0.132 4.460 4.340 -0.020 0.000 0.277 25 R C -2.053 174.287 176.300 0.066 0.000 1.028 25 R CA -1.966 54.152 56.100 0.030 0.000 0.860 25 R CB 1.421 31.739 30.300 0.029 0.000 1.270 25 R HN -0.534 7.835 8.270 0.165 0.000 0.484 26 E N 1.062 121.284 120.200 0.037 0.000 2.452 26 E HA -0.450 4.050 4.350 0.055 -0.117 0.261 26 E C 1.245 177.891 176.600 0.076 0.000 0.987 26 E CA 1.634 58.065 56.400 0.052 0.000 0.926 26 E CB -0.200 29.523 29.700 0.037 0.000 0.934 26 E HN 0.159 8.524 8.360 0.008 0.000 0.452 27 G N 4.578 113.431 108.800 0.090 0.000 2.147 27 G HA2 -0.503 3.536 3.960 0.131 0.000 0.244 27 G HA3 -0.503 3.521 3.960 0.105 0.000 0.244 27 G C -1.056 173.956 174.900 0.187 0.000 1.005 27 G CA 0.182 45.357 45.100 0.125 0.000 0.713 27 G HN 0.740 9.073 8.290 0.071 0.000 0.515 28 E N -0.768 119.552 120.200 0.200 0.000 2.176 28 E HA 0.314 4.822 4.350 0.263 0.000 0.267 28 E C -1.086 175.700 176.600 0.309 0.000 0.893 28 E CA -2.596 53.959 56.400 0.260 0.000 0.761 28 E CB 2.462 32.314 29.700 0.254 0.000 1.133 28 E HN -0.781 7.645 8.360 0.154 0.027 0.409 29 F N 4.682 124.651 119.950 0.031 0.000 2.484 29 F HA -0.093 4.444 4.527 0.017 0.000 0.360 29 F C -0.602 175.192 175.800 -0.011 0.000 1.101 29 F CA 0.864 58.869 58.000 0.008 0.000 1.251 29 F CB 0.424 39.416 39.000 -0.013 0.000 1.132 29 F HN 0.488 9.104 8.300 0.527 0.000 0.570 30 V N -3.200 116.755 119.914 0.068 0.000 3.226 30 V HA 0.829 5.033 4.120 -0.024 -0.098 0.304 30 V C -2.002 174.096 176.094 0.006 0.000 1.336 30 V CA -2.709 59.605 62.300 0.025 0.000 1.066 30 V CB 3.489 35.367 31.823 0.091 0.000 1.087 30 V HN -0.112 8.052 8.190 -0.045 0.000 0.451 31 T N -0.819 113.740 114.554 0.010 0.000 2.901 31 T HA 0.336 4.697 4.350 0.018 0.000 0.293 31 T C -1.837 172.892 174.700 0.049 0.000 1.084 31 T CA -2.489 59.623 62.100 0.020 0.000 1.008 31 T CB 1.776 70.647 68.868 0.006 0.000 1.170 31 T HN 0.199 8.437 8.240 -0.003 0.000 0.509 32 V N 0.596 120.546 119.914 0.060 0.000 3.001 32 V HA 0.314 4.599 4.120 0.087 -0.113 0.314 32 V C 1.277 177.395 176.094 0.041 0.000 1.099 32 V CA -1.955 60.395 62.300 0.084 0.000 0.989 32 V CB 2.131 34.054 31.823 0.166 0.000 1.040 32 V HN -0.316 7.905 8.190 0.051 0.000 0.434 33 G N 2.788 111.601 108.800 0.022 0.000 2.421 33 G HA2 -0.133 3.822 3.960 -0.008 0.000 0.216 33 G HA3 -0.133 3.814 3.960 -0.022 0.000 0.216 33 G C -0.329 174.534 174.900 -0.062 0.000 1.171 33 G CA 1.583 46.673 45.100 -0.018 0.000 0.775 33 G HN 0.599 8.916 8.290 0.045 0.000 0.543 34 A N -1.435 121.296 122.820 -0.149 0.000 3.045 34 A HA 0.132 4.376 4.320 -0.127 0.000 0.244 34 A C -1.374 175.967 177.584 -0.406 0.000 0.917 34 A CA -0.392 51.501 52.037 -0.240 0.000 1.075 34 A CB -0.561 18.277 19.000 -0.269 0.000 1.202 34 A HN -0.161 7.891 8.150 -0.163 0.000 0.486 35 H N -0.653 118.428 119.070 0.019 0.000 3.109 35 H HA 0.229 4.794 4.556 0.016 0.000 0.248 35 H C -0.804 174.529 175.328 0.010 0.000 1.177 35 H CA -0.668 55.392 56.048 0.019 0.000 0.977 35 H CB 0.902 30.685 29.762 0.035 0.000 2.165 35 H HN -0.078 8.212 8.280 0.017 0.000 0.693 36 K N -4.040 116.416 120.400 0.092 0.000 1.550 36 K HA -0.291 4.050 4.320 0.034 0.000 0.655 36 K C -0.845 175.782 176.600 0.044 0.000 1.846 36 K CA 1.126 57.444 56.287 0.053 0.000 1.076 36 K CB -0.611 31.915 32.500 0.043 0.000 1.876 36 K HN 0.008 8.291 8.250 0.055 0.000 0.594 37 T N -3.598 110.964 114.554 0.013 0.000 2.847 37 T HA 0.199 4.633 4.350 -0.004 -0.087 0.279 37 T C -0.142 174.520 174.700 -0.063 0.000 0.984 37 T CA -1.027 61.061 62.100 -0.020 0.000 0.988 37 T CB 1.365 70.216 68.868 -0.028 0.000 1.040 37 T HN -0.033 8.214 8.240 0.011 0.000 0.528 38 G N -2.206 106.518 108.800 -0.127 0.000 2.633 38 G HA2 0.265 4.166 3.960 -0.219 0.000 0.299 38 G HA3 0.265 4.167 3.960 -0.109 -0.007 0.299 38 G C -2.317 172.437 174.900 -0.243 0.000 1.501 38 G CA 0.482 45.476 45.100 -0.178 0.000 0.887 38 G HN -0.137 8.077 8.290 -0.126 0.000 0.561 39 V N 2.609 122.326 119.914 -0.329 0.000 2.649 39 V HA 0.022 4.119 4.120 -0.273 -0.140 0.292 39 V C -0.070 175.949 176.094 -0.124 0.000 1.055 39 V CA -0.068 62.066 62.300 -0.278 0.000 1.023 39 V CB 1.098 32.735 31.823 -0.310 0.000 0.992 39 V HN -0.228 7.766 8.190 -0.327 0.000 0.480 40 V N 7.476 127.378 119.914 -0.020 0.000 2.479 40 V HA -0.032 4.254 4.120 0.004 -0.164 0.281 40 V C 0.215 176.310 176.094 0.001 0.000 1.031 40 V CA 0.944 63.255 62.300 0.018 0.000 1.038 40 V CB -1.462 30.415 31.823 0.089 0.000 0.981 40 V HN 0.214 8.419 8.190 0.025 0.000 0.478 41 R N 6.439 126.924 120.500 -0.025 0.000 2.287 41 R HA 0.148 4.506 4.340 0.030 0.000 0.197 41 R C -0.617 175.819 176.300 0.227 0.000 0.900 41 R CA -0.263 55.847 56.100 0.017 0.000 1.052 41 R CB 1.830 32.004 30.300 -0.210 0.000 1.117 41 R HN 0.939 9.068 8.270 -0.046 0.113 0.568 42 Y N -1.448 118.913 120.300 0.101 0.000 2.492 42 Y HA 0.085 4.708 4.550 0.122 0.000 0.346 42 Y C -2.301 173.639 175.900 0.067 0.000 0.997 42 Y CA -0.388 57.794 58.100 0.137 0.000 1.025 42 Y CB 4.108 42.715 38.460 0.244 0.000 1.263 42 Y HN -0.512 7.908 8.280 0.233 0.000 0.454 43 V N 5.264 125.020 119.914 -0.264 0.000 2.555 43 V HA 0.514 4.784 4.120 -0.010 -0.156 0.283 43 V C -0.773 175.187 176.094 -0.224 0.000 1.020 43 V CA -1.412 60.801 62.300 -0.145 0.000 0.883 43 V CB 1.003 32.755 31.823 -0.118 0.000 1.030 43 V HN 0.393 8.146 8.190 -0.729 0.000 0.448 44 G N 6.358 115.109 108.800 -0.082 0.000 2.355 44 G HA2 0.186 4.111 3.960 -0.058 0.000 0.296 44 G HA3 0.186 4.084 3.960 -0.103 0.000 0.296 44 G C -3.264 171.681 174.900 0.075 0.000 1.507 44 G CA -0.284 44.787 45.100 -0.047 0.000 0.823 44 G HN 0.137 8.450 8.290 0.037 0.000 0.569 45 P HA -0.034 4.639 4.420 0.196 -0.135 0.273 45 P C -1.125 176.232 177.300 0.095 0.000 1.252 45 P CA -0.086 63.089 63.100 0.124 0.000 0.809 45 P CB 0.843 32.578 31.700 0.057 0.000 1.017 46 A N -2.964 119.873 122.820 0.029 0.000 2.414 46 A HA 0.252 4.440 4.320 -0.221 0.000 0.278 46 A C -1.321 176.115 177.584 -0.247 0.000 1.228 46 A CA -1.926 49.919 52.037 -0.320 0.000 0.857 46 A CB 2.729 21.046 19.000 -1.138 0.000 1.389 46 A HN -0.075 8.147 8.150 0.120 0.000 0.452 47 D N -1.455 118.745 120.400 -0.333 0.000 2.431 47 D HA 0.015 4.617 4.640 -0.064 0.000 0.227 47 D C 1.267 177.516 176.300 -0.085 0.000 1.030 47 D CA 1.511 55.442 54.000 -0.115 0.000 0.897 47 D CB 1.080 41.885 40.800 0.008 0.000 1.058 47 D HN 0.545 8.605 8.370 -0.517 0.000 0.500 48 F N -3.538 116.408 119.950 -0.007 0.000 2.387 48 F HA 0.118 4.648 4.527 0.005 0.000 0.294 48 F C -0.164 175.671 175.800 0.060 0.000 1.093 48 F CA 0.576 58.575 58.000 -0.003 0.000 1.420 48 F CB 0.118 39.084 39.000 -0.055 0.000 1.086 48 F HN -0.034 7.764 8.300 -0.836 0.000 0.531 49 Q N -0.585 119.046 119.800 -0.281 0.000 2.416 49 Q HA 0.178 4.647 4.340 0.215 0.000 0.279 49 Q C -1.636 174.436 176.000 0.120 0.000 1.101 49 Q CA -0.895 54.986 55.803 0.130 0.000 0.830 49 Q CB 3.369 32.433 28.738 0.543 0.000 1.402 49 Q HN -0.601 7.009 8.270 -1.099 0.000 0.445 50 E N -0.804 119.485 120.200 0.149 0.000 2.250 50 E HA 0.105 4.492 4.350 0.062 0.000 0.265 50 E C 0.481 177.108 176.600 0.044 0.000 1.033 50 E CA -0.258 56.190 56.400 0.079 0.000 0.888 50 E CB 0.818 30.544 29.700 0.044 0.000 1.151 50 E HN 0.159 8.617 8.360 0.164 0.000 0.412 51 G N 0.858 109.658 108.800 -0.001 0.000 2.466 51 G HA2 -0.261 3.661 3.960 -0.064 0.000 0.218 51 G HA3 -0.261 3.614 3.960 -0.141 0.000 0.218 51 G C -1.839 173.021 174.900 -0.066 0.000 1.237 51 G CA -0.499 44.557 45.100 -0.073 0.000 0.954 51 G HN 0.317 8.614 8.290 0.010 0.000 0.580 52 T N 3.566 118.017 114.554 -0.173 0.000 2.861 52 T HA 0.240 4.599 4.350 0.015 0.000 0.287 52 T C -2.074 172.486 174.700 -0.233 0.000 1.003 52 T CA -0.885 61.150 62.100 -0.109 0.000 0.977 52 T CB 2.535 71.341 68.868 -0.102 0.000 0.996 52 T HN -0.174 7.913 8.240 -0.256 0.000 0.448 53 W N 2.620 123.878 121.300 -0.070 0.000 2.736 53 W HA 0.114 4.765 4.660 -0.015 0.000 0.355 53 W C -1.687 174.823 176.519 -0.015 0.000 1.102 53 W CA -0.642 56.679 57.345 -0.040 0.000 1.164 53 W CB 3.073 32.491 29.460 -0.070 0.000 1.422 53 W HN 0.092 8.287 8.180 0.234 0.125 0.572 54 V N -0.213 119.874 119.914 0.288 0.000 2.488 54 V HA 0.418 4.793 4.120 0.173 -0.151 0.293 54 V C -0.911 175.337 176.094 0.257 0.000 1.027 54 V CA -0.760 61.661 62.300 0.202 0.000 0.862 54 V CB 2.362 34.252 31.823 0.113 0.000 1.008 54 V HN 0.795 9.113 8.190 0.372 0.096 0.428 55 G N 7.108 116.093 108.800 0.308 0.000 2.372 55 G HA2 0.257 4.612 3.960 0.431 0.000 0.286 55 G HA3 0.257 4.584 3.960 0.611 0.000 0.286 55 G C -2.104 172.852 174.900 0.094 0.000 1.153 55 G CA -0.084 45.242 45.100 0.377 0.000 0.985 55 G HN 0.774 9.130 8.290 0.329 0.131 0.429 56 V N 6.940 126.878 119.914 0.041 0.000 2.370 56 V HA 0.260 4.484 4.120 -0.085 -0.155 0.283 56 V C -1.455 174.528 176.094 -0.185 0.000 1.023 56 V CA -0.682 61.579 62.300 -0.065 0.000 0.857 56 V CB 1.764 33.593 31.823 0.010 0.000 0.985 56 V HN 0.133 8.405 8.190 0.137 0.000 0.443 57 E N 7.841 127.878 120.200 -0.272 0.000 2.194 57 E HA 0.124 4.298 4.350 -0.293 0.000 0.284 57 E C -1.331 175.192 176.600 -0.128 0.000 1.035 57 E CA -0.904 55.338 56.400 -0.263 0.000 0.836 57 E CB 1.256 30.780 29.700 -0.294 0.000 1.070 57 E HN 0.747 8.849 8.360 -0.248 0.110 0.401 58 L N 7.058 128.255 121.223 -0.044 0.000 2.257 58 L HA 0.236 4.554 4.340 -0.038 0.000 0.290 58 L C -0.204 176.714 176.870 0.081 0.000 1.044 58 L CA -0.999 53.840 54.840 -0.003 0.000 0.810 58 L CB 0.164 42.224 42.059 0.002 0.000 1.193 58 L HN -0.316 7.901 8.230 -0.022 0.000 0.425 59 D N 3.749 124.177 120.400 0.048 0.000 2.182 59 D HA -0.213 4.492 4.640 0.107 0.000 0.201 59 D C -0.222 176.216 176.300 0.231 0.000 0.986 59 D CA 2.599 56.662 54.000 0.105 0.000 0.847 59 D CB 0.325 41.144 40.800 0.031 0.000 0.942 59 D HN 0.380 8.741 8.370 -0.016 0.000 0.467 60 L N -1.664 119.641 121.223 0.137 0.000 2.344 60 L HA 0.396 4.846 4.340 0.184 0.000 0.272 60 L C -2.118 174.707 176.870 -0.076 0.000 1.035 60 L CA -3.135 51.761 54.840 0.093 0.000 0.807 60 L CB 1.536 43.620 42.059 0.042 0.000 1.237 60 L HN -0.613 7.636 8.230 0.075 0.026 0.442 61 P HA 0.167 4.389 4.420 -0.726 -0.238 0.274 61 P C -0.871 176.308 177.300 -0.201 0.000 1.291 61 P CA -0.184 62.643 63.100 -0.454 0.000 0.815 61 P CB -0.186 31.253 31.700 -0.435 0.000 0.897 62 S N 4.229 119.836 115.700 -0.155 0.000 2.663 62 S HA 0.105 4.544 4.470 -0.053 0.000 0.215 62 S C -0.770 173.812 174.600 -0.029 0.000 0.758 62 S CA 0.271 58.438 58.200 -0.056 0.000 0.967 62 S CB 0.587 63.784 63.200 -0.005 0.000 1.586 62 S HN -0.029 8.163 8.310 -0.196 0.000 0.506 63 G N -0.584 108.175 108.800 -0.068 0.000 3.019 63 G HA2 0.360 4.269 3.960 -0.085 0.000 0.152 63 G HA3 0.360 4.460 3.960 -0.046 -0.168 0.152 63 G C -1.610 173.262 174.900 -0.046 0.000 1.320 63 G CA -0.307 44.758 45.100 -0.060 0.000 1.013 63 G HN -0.340 7.884 8.290 -0.111 0.000 0.593 64 K N -1.843 118.535 120.400 -0.036 0.000 2.988 64 K HA 0.124 4.425 4.320 -0.031 0.000 0.198 64 K C -0.922 175.658 176.600 -0.034 0.000 1.634 64 K CA 0.251 56.518 56.287 -0.033 0.000 1.307 64 K CB 2.338 34.819 32.500 -0.033 0.000 1.949 64 K HN -0.249 7.989 8.250 -0.020 0.000 0.596 65 N N 0.559 119.245 118.700 -0.023 0.000 2.455 65 N HA 0.018 4.719 4.740 -0.066 0.000 0.280 65 N C 0.054 175.566 175.510 0.004 0.000 1.055 65 N CA -0.506 52.520 53.050 -0.041 0.000 0.961 65 N CB 0.571 39.013 38.487 -0.076 0.000 1.121 65 N HN -0.377 7.998 8.380 -0.008 0.000 0.476 66 D N 3.994 124.383 120.400 -0.018 0.000 3.085 66 D HA -0.022 4.672 4.640 0.089 0.000 0.243 66 D C 0.112 176.410 176.300 -0.003 0.000 1.232 66 D CA -0.152 53.865 54.000 0.028 0.000 0.913 66 D CB -2.369 38.441 40.800 0.016 0.000 1.108 66 D HN 0.518 8.859 8.370 -0.049 0.000 0.468 67 G N -1.025 107.745 108.800 -0.051 0.000 2.358 67 G HA2 -0.351 3.249 3.960 -0.647 0.000 0.224 67 G HA3 -0.351 3.561 3.960 -0.148 -0.040 0.224 67 G C -1.585 172.978 174.900 -0.562 0.000 1.073 67 G CA 0.723 45.618 45.100 -0.341 0.000 0.635 67 G HN -0.171 8.198 8.290 0.020 -0.067 0.509 68 S N 0.525 116.027 115.700 -0.331 0.000 2.607 68 S HA 0.453 4.698 4.470 -0.467 -0.055 0.303 68 S C -1.088 173.356 174.600 -0.258 0.000 1.086 68 S CA -1.208 56.785 58.200 -0.345 0.000 0.995 68 S CB 3.112 66.139 63.200 -0.289 0.000 1.084 68 S HN -0.510 7.577 8.310 -0.220 0.091 0.507 69 I N -0.054 120.360 120.570 -0.259 0.000 2.512 69 I HA 0.048 4.070 4.170 -0.247 0.000 0.287 69 I C -0.213 175.746 176.117 -0.265 0.000 1.069 69 I CA -0.012 61.136 61.300 -0.253 0.000 1.056 69 I CB 2.071 39.917 38.000 -0.257 0.000 1.229 69 I HN 0.675 8.691 8.210 -0.324 0.000 0.429 70 G N 5.473 114.115 108.800 -0.263 0.000 2.258 70 G HA2 -0.358 3.490 3.960 -0.187 0.000 0.274 70 G HA3 -0.358 3.459 3.960 -0.237 0.000 0.274 70 G C 1.029 175.840 174.900 -0.147 0.000 1.021 70 G CA 0.362 45.337 45.100 -0.209 0.000 0.798 70 G HN 0.729 8.868 8.290 -0.252 0.000 0.507 71 G N -2.942 105.762 108.800 -0.161 0.000 3.211 71 G HA2 -0.356 3.523 3.960 -0.135 0.000 0.206 71 G HA3 -0.356 3.532 3.960 -0.120 0.000 0.206 71 G C -0.658 174.122 174.900 -0.200 0.000 1.418 71 G CA -0.240 44.771 45.100 -0.148 0.000 0.958 71 G HN 0.214 8.371 8.290 -0.178 0.027 0.567 72 K N 3.652 123.916 120.400 -0.226 0.000 2.448 72 K HA -0.139 3.999 4.320 -0.302 0.000 0.278 72 K C -1.536 174.707 176.600 -0.594 0.000 1.009 72 K CA 0.550 56.619 56.287 -0.363 0.000 0.995 72 K CB 0.670 32.964 32.500 -0.344 0.000 0.917 72 K HN -0.022 8.071 8.250 -0.168 0.056 0.481 73 Q N 2.471 121.893 119.800 -0.629 0.000 2.297 73 Q HA 0.077 4.008 4.340 -0.681 0.000 0.268 73 Q C -1.003 174.444 176.000 -0.922 0.000 1.045 73 Q CA -0.207 55.193 55.803 -0.672 0.000 0.861 73 Q CB 2.174 30.692 28.738 -0.367 0.000 1.344 73 Q HN 0.128 8.107 8.270 -0.486 0.000 0.452 74 Y N 0.694 120.665 120.300 -0.548 0.000 2.784 74 Y HA 0.126 4.281 4.550 -0.658 0.000 0.267 74 Y C -0.345 175.348 175.900 -0.345 0.000 1.117 74 Y CA 0.874 58.534 58.100 -0.734 0.000 1.231 74 Y CB 2.962 40.679 38.460 -1.237 0.000 1.441 74 Y HN -0.338 7.543 8.280 -0.665 0.000 0.469 75 F N -4.222 115.725 119.950 -0.004 0.000 2.601 75 F HA 0.301 4.867 4.527 0.064 0.000 0.309 75 F C -2.217 173.596 175.800 0.022 0.000 1.089 75 F CA -1.587 56.441 58.000 0.048 0.000 0.940 75 F CB 1.882 40.941 39.000 0.098 0.000 1.273 75 F HN -0.801 6.965 8.300 -0.891 0.000 0.450 76 R N 1.095 121.772 120.500 0.294 0.000 2.561 76 R HA 0.289 4.747 4.340 0.197 0.000 0.297 76 R C -1.366 175.039 176.300 0.175 0.000 0.969 76 R CA -0.466 55.748 56.100 0.189 0.000 0.879 76 R CB 2.495 32.840 30.300 0.075 0.000 1.178 76 R HN 0.187 8.622 8.270 0.275 0.000 0.445 77 C N 4.532 123.924 119.300 0.155 0.000 3.432 77 C HA 0.039 4.530 4.460 0.052 0.000 0.501 77 C C -1.755 173.255 174.990 0.033 0.000 1.239 77 C CA 0.757 59.822 59.018 0.078 0.000 2.438 77 C CB 1.433 29.212 27.740 0.066 0.000 3.187 77 C HN 0.450 8.785 8.230 0.175 0.000 0.458 78 N N -0.785 117.967 118.700 0.085 0.000 3.049 78 N HA 0.259 5.027 4.740 0.047 0.000 0.244 78 N C -2.699 172.949 175.510 0.230 0.000 1.203 78 N CA -0.715 52.381 53.050 0.076 0.000 0.945 78 N CB 1.951 40.351 38.487 -0.145 0.000 1.616 78 N HN -0.491 7.983 8.380 0.157 0.000 0.505 79 P HA -0.069 4.429 4.420 0.129 0.000 0.269 79 P C -0.394 177.044 177.300 0.230 0.000 1.252 79 P CA 0.101 63.306 63.100 0.175 0.000 0.780 79 P CB -0.487 31.276 31.700 0.105 0.000 0.829 80 G N 2.583 111.457 108.800 0.123 0.000 2.141 80 G HA2 -0.326 3.581 3.960 -0.089 0.000 0.195 80 G HA3 -0.326 3.525 3.960 -0.182 0.000 0.195 80 G C -1.573 173.104 174.900 -0.372 0.000 1.012 80 G CA 0.124 45.161 45.100 -0.105 0.000 0.696 80 G HN 0.107 8.568 8.290 0.123 -0.097 0.508 81 Y N -2.552 117.775 120.300 0.046 0.000 2.750 81 Y HA 0.336 4.898 4.550 0.020 0.000 0.247 81 Y C -1.656 174.277 175.900 0.056 0.000 1.098 81 Y CA -1.364 56.757 58.100 0.035 0.000 1.120 81 Y CB 0.665 39.138 38.460 0.021 0.000 1.210 81 Y HN -0.936 7.495 8.280 0.251 0.000 0.601 82 G N -1.435 107.486 108.800 0.201 0.000 2.659 82 G HA2 0.544 4.597 3.960 0.154 0.000 0.296 82 G HA3 0.544 4.856 3.960 0.586 0.000 0.296 82 G C -3.287 171.756 174.900 0.239 0.000 1.369 82 G CA -0.885 44.396 45.100 0.302 0.000 0.937 82 G HN -0.563 7.807 8.290 0.134 0.000 0.485 83 L N -1.231 120.174 121.223 0.302 0.000 2.622 83 L HA 0.353 4.869 4.340 0.141 -0.091 0.258 83 L C -2.659 174.379 176.870 0.279 0.000 0.996 83 L CA 0.415 55.362 54.840 0.179 0.000 0.858 83 L CB 4.744 46.793 42.059 -0.017 0.000 1.449 83 L HN -0.306 8.131 8.230 0.345 0.000 0.411 84 L N 1.198 122.551 121.223 0.216 0.000 2.446 84 L HA 0.393 5.075 4.340 0.331 -0.143 0.268 84 L C -1.440 175.680 176.870 0.415 0.000 0.975 84 L CA -0.640 54.384 54.840 0.306 0.000 0.848 84 L CB 1.989 44.183 42.059 0.225 0.000 1.225 84 L HN -0.042 8.270 8.230 0.136 0.000 0.410 85 V N -0.239 119.896 119.914 0.369 0.000 3.113 85 V HA 0.527 4.903 4.120 0.426 0.000 0.316 85 V C -1.356 174.848 176.094 0.184 0.000 1.125 85 V CA -3.138 59.351 62.300 0.315 0.000 1.026 85 V CB 3.411 35.351 31.823 0.196 0.000 1.080 85 V HN 0.496 8.863 8.190 0.294 0.000 0.444 86 R N -0.149 120.314 120.500 -0.062 0.000 2.615 86 R HA 0.352 4.509 4.340 -0.306 0.000 0.270 86 R C 0.039 176.295 176.300 -0.073 0.000 1.081 86 R CA -2.493 53.468 56.100 -0.232 0.000 1.154 86 R CB -1.628 28.437 30.300 -0.391 0.000 1.063 86 R HN 0.342 8.580 8.270 -0.053 0.000 0.519 87 P HA -0.178 4.243 4.420 0.001 0.000 0.217 87 P C 1.049 178.360 177.300 0.019 0.000 1.148 87 P CA 2.919 65.996 63.100 -0.038 0.000 0.828 87 P CB -0.056 31.579 31.700 -0.108 0.000 0.783 88 S N -3.534 112.155 115.700 -0.019 0.000 2.419 88 S HA -0.214 4.275 4.470 0.032 0.000 0.233 88 S C 0.877 175.505 174.600 0.045 0.000 1.016 88 S CA 2.474 60.680 58.200 0.010 0.000 0.974 88 S CB -0.350 62.835 63.200 -0.025 0.000 0.786 88 S HN 0.076 8.318 8.310 -0.073 0.025 0.492 89 R N -0.427 120.104 120.500 0.052 0.000 2.568 89 R HA 0.138 4.523 4.340 0.075 0.000 0.288 89 R C -1.844 174.529 176.300 0.121 0.000 1.077 89 R CA -0.872 55.281 56.100 0.087 0.000 1.102 89 R CB 0.351 30.718 30.300 0.112 0.000 1.278 89 R HN -0.285 7.840 8.270 0.026 0.162 0.560 90 V N -0.973 119.029 119.914 0.147 0.000 2.668 90 V HA 0.587 5.000 4.120 0.155 -0.200 0.304 90 V C -1.269 174.987 176.094 0.269 0.000 1.071 90 V CA -1.682 60.741 62.300 0.206 0.000 0.894 90 V CB 2.806 34.784 31.823 0.258 0.000 1.008 90 V HN -0.433 7.741 8.190 0.141 0.101 0.425 91 R N 3.448 124.018 120.500 0.116 0.000 2.854 91 R HA 0.442 4.784 4.340 0.005 0.000 0.271 91 R C -1.605 174.496 176.300 -0.332 0.000 0.994 91 R CA -2.433 53.632 56.100 -0.058 0.000 0.945 91 R CB 3.646 33.922 30.300 -0.041 0.000 1.194 91 R HN 0.541 8.859 8.270 0.081 0.000 0.476 92 R N 0.920 121.017 120.500 -0.670 0.000 2.438 92 R HA -0.182 3.756 4.340 -0.669 0.000 0.287 92 R C 0.082 176.204 176.300 -0.297 0.000 1.077 92 R CA 1.138 56.830 56.100 -0.680 0.000 1.034 92 R CB 0.522 30.265 30.300 -0.929 0.000 0.993 92 R HN 0.493 8.362 8.270 -0.667 0.000 0.459 93 A N 5.476 128.197 122.820 -0.165 0.000 1.983 93 A HA 0.196 4.473 4.320 -0.072 0.000 0.207 93 A C -0.789 176.759 177.584 -0.059 0.000 1.412 93 A CA 0.688 52.688 52.037 -0.061 0.000 0.750 93 A CB 1.050 20.076 19.000 0.042 0.000 1.047 93 A HN 0.441 8.502 8.150 -0.148 0.000 0.504 94 T N -1.173 113.353 114.554 -0.047 0.000 4.252 94 T HA -0.411 3.885 4.350 -0.090 0.000 0.331 94 T C -0.867 173.793 174.700 -0.068 0.000 0.771 94 T CA 0.138 62.193 62.100 -0.075 0.000 1.939 94 T CB -0.775 68.039 68.868 -0.090 0.000 1.907 94 T HN 0.100 8.336 8.240 -0.007 0.000 0.892 95 S N 0.096 115.773 115.700 -0.038 0.000 2.598 95 S HA -0.212 4.244 4.470 -0.023 0.000 0.256 95 S C 1.113 175.668 174.600 -0.075 0.000 1.350 95 S CA 1.540 59.722 58.200 -0.029 0.000 0.984 95 S CB 0.704 63.925 63.200 0.036 0.000 0.930 95 S HN -0.371 7.926 8.310 0.007 0.018 0.577 96 G N 1.656 110.425 108.800 -0.051 0.000 2.638 96 G HA2 -0.142 3.891 3.960 -0.044 0.000 0.269 96 G HA3 -0.142 3.762 3.960 -0.093 0.000 0.269 96 G C -1.594 173.275 174.900 -0.053 0.000 1.141 96 G CA -0.369 44.694 45.100 -0.062 0.000 1.081 96 G HN 0.390 8.664 8.290 -0.027 0.000 0.527 97 P HA 0.017 4.415 4.420 -0.036 0.000 0.217 97 P C 0.272 177.555 177.300 -0.029 0.000 1.151 97 P CA 0.528 63.609 63.100 -0.032 0.000 0.828 97 P CB 0.806 32.492 31.700 -0.024 0.000 0.788 98 S N -3.549 112.136 115.700 -0.025 0.000 3.265 98 S HA 0.124 4.581 4.470 -0.023 0.000 0.259 98 S C -0.053 174.534 174.600 -0.022 0.000 1.089 98 S CA -0.014 58.173 58.200 -0.022 0.000 0.811 98 S CB 0.429 63.620 63.200 -0.016 0.000 0.858 98 S HN -0.146 8.149 8.310 -0.024 0.000 0.452 99 S N 0.882 116.570 115.700 -0.019 0.000 2.719 99 S HA 0.243 4.703 4.470 -0.017 0.000 0.285 99 S C -0.009 174.577 174.600 -0.024 0.000 1.137 99 S CA -0.388 57.801 58.200 -0.017 0.000 1.012 99 S CB 0.795 63.990 63.200 -0.009 0.000 1.134 99 S HN -0.263 8.036 8.310 -0.018 0.000 0.544 100 G N 0.000 108.789 108.800 -0.019 0.000 5.446 100 G HA2 0.000 nan 3.960 nan 0.000 0.244 100 G HA3 0.000 3.941 3.960 -0.031 0.000 0.244 100 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 100 G HN 0.000 8.283 8.290 -0.011 0.000 0.925