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 2d92_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGELA LWSPEVKIVE LVKDCKGLGF SILDYQDPLD PTRSVIVIRS DATA SEQUENCE LVADGVAERS GGLLPGDRLV SVNEYCLDNT SLAEAVEILK AVPPGLVHLG DATA SEQUENCE ICSGPSSG 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.002 0.000 0.502 2 S N 2.149 117.850 115.700 0.003 0.000 2.642 2 S HA 0.167 4.638 4.470 0.002 0.000 0.309 2 S C 0.157 174.759 174.600 0.003 0.000 1.125 2 S CA -0.622 57.579 58.200 0.003 0.000 1.055 2 S CB 0.421 63.623 63.200 0.002 0.000 1.157 2 S HN -0.034 8.278 8.310 0.003 0.000 0.513 3 S N 6.044 121.746 115.700 0.003 0.000 2.566 3 S HA -0.073 4.401 4.470 0.005 0.000 0.280 3 S C 0.186 174.789 174.600 0.004 0.000 1.343 3 S CA 0.500 58.703 58.200 0.004 0.000 1.036 3 S CB 0.754 63.957 63.200 0.004 0.000 0.866 3 S HN -0.060 8.251 8.310 0.003 0.000 0.526 4 G N 0.899 109.702 108.800 0.005 0.000 2.406 4 G HA2 0.017 3.979 3.960 0.004 0.000 0.251 4 G HA3 0.017 3.980 3.960 0.007 0.000 0.251 4 G C -0.592 174.310 174.900 0.003 0.000 1.271 4 G CA -0.405 44.697 45.100 0.005 0.000 0.859 4 G HN 0.049 8.344 8.290 0.007 0.000 0.540 5 S N 2.330 118.031 115.700 0.001 0.000 2.508 5 S HA 0.014 4.483 4.470 -0.002 0.000 0.284 5 S C 0.321 174.920 174.600 -0.003 0.000 1.192 5 S CA -0.108 58.092 58.200 -0.001 0.000 1.070 5 S CB 1.722 64.921 63.200 -0.001 0.000 1.004 5 S HN -0.205 8.107 8.310 0.002 0.000 0.493 6 S N 2.138 117.834 115.700 -0.006 0.000 3.491 6 S HA -0.300 4.162 4.470 -0.014 0.000 0.371 6 S C -0.411 174.185 174.600 -0.007 0.000 0.980 6 S CA 0.738 58.932 58.200 -0.010 0.000 1.204 6 S CB -1.214 61.980 63.200 -0.010 0.000 0.915 6 S HN 0.477 8.783 8.310 -0.007 0.000 0.482 7 G N -0.030 108.767 108.800 -0.004 0.000 2.652 7 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.187 7 G HA3 -0.010 3.953 3.960 0.005 0.000 0.187 7 G C -1.721 173.182 174.900 0.005 0.000 1.219 7 G CA 0.107 45.208 45.100 0.001 0.000 0.667 7 G HN 0.017 8.305 8.290 -0.004 -0.000 0.781 8 E N 0.387 120.592 120.200 0.009 0.000 2.760 8 E HA -0.327 4.038 4.350 0.026 0.000 0.268 8 E C -0.025 176.586 176.600 0.017 0.000 0.935 8 E CA 0.029 56.440 56.400 0.018 0.000 0.960 8 E CB 0.117 29.828 29.700 0.017 0.000 0.931 8 E HN -0.281 8.084 8.360 0.008 0.000 0.483 9 L N 2.942 124.190 121.223 0.041 0.000 2.698 9 L HA -0.225 4.122 4.340 0.011 0.000 0.272 9 L C -0.691 176.197 176.870 0.030 0.000 1.154 9 L CA 0.786 55.656 54.840 0.050 0.000 0.964 9 L CB -1.307 40.840 42.059 0.147 0.000 1.272 9 L HN 0.225 8.487 8.230 0.053 0.000 0.483 10 A N 5.445 128.241 122.820 -0.041 0.000 2.035 10 A HA 0.143 4.459 4.320 -0.008 0.000 0.208 10 A C 0.783 178.288 177.584 -0.133 0.000 1.206 10 A CA 0.410 52.415 52.037 -0.053 0.000 0.773 10 A CB 0.573 19.538 19.000 -0.057 0.000 0.878 10 A HN -0.185 7.921 8.150 -0.073 0.000 0.469 11 L N -1.519 119.525 121.223 -0.298 0.000 2.171 11 L HA -0.345 3.733 4.340 -0.437 0.000 0.216 11 L C -0.186 176.320 176.870 -0.607 0.000 1.084 11 L CA 2.358 56.840 54.840 -0.595 0.000 0.771 11 L CB 0.020 41.429 42.059 -1.084 0.000 0.890 11 L HN -0.014 8.053 8.230 -0.272 0.000 0.437 12 W N -6.814 114.454 121.300 -0.053 0.000 2.894 12 W HA 0.808 5.692 4.660 -0.052 -0.255 0.345 12 W C -0.105 176.393 176.519 -0.035 0.000 1.152 12 W CA -2.217 55.098 57.345 -0.050 0.000 1.089 12 W CB 2.650 32.075 29.460 -0.058 0.000 1.454 12 W HN -0.650 7.458 8.180 -0.063 0.035 0.589 13 S N -0.678 115.158 115.700 0.226 0.000 2.525 13 S HA 0.408 4.931 4.470 0.089 0.000 0.290 13 S C -0.509 174.145 174.600 0.090 0.000 1.152 13 S CA -3.814 54.453 58.200 0.112 0.000 1.072 13 S CB 1.477 64.721 63.200 0.073 0.000 1.027 13 S HN 0.022 8.493 8.310 0.269 0.000 0.500 14 P HA 0.001 4.448 4.420 0.044 0.000 0.239 14 P C -1.799 175.514 177.300 0.021 0.000 1.184 14 P CA 0.351 63.475 63.100 0.040 0.000 0.760 14 P CB -0.205 31.514 31.700 0.032 0.000 0.884 15 E N -1.018 119.195 120.200 0.021 0.000 2.186 15 E HA 0.178 4.529 4.350 0.001 0.000 0.255 15 E C -1.210 175.391 176.600 0.002 0.000 0.881 15 E CA -1.436 54.968 56.400 0.007 0.000 0.752 15 E CB 0.462 30.167 29.700 0.008 0.000 1.176 15 E HN -0.692 7.578 8.360 0.032 0.109 0.421 16 V N 5.569 125.476 119.914 -0.011 0.000 2.881 16 V HA 0.050 4.300 4.120 -0.024 -0.144 0.303 16 V C -0.469 175.615 176.094 -0.018 0.000 1.070 16 V CA -0.764 61.523 62.300 -0.022 0.000 1.074 16 V CB 1.217 33.018 31.823 -0.036 0.000 1.012 16 V HN 0.365 8.547 8.190 -0.014 0.000 0.482 17 K N 6.009 126.397 120.400 -0.020 0.000 2.376 17 K HA 0.348 4.661 4.320 -0.012 0.000 0.257 17 K C -1.211 175.381 176.600 -0.013 0.000 0.939 17 K CA -1.694 54.584 56.287 -0.014 0.000 0.809 17 K CB 1.711 34.204 32.500 -0.011 0.000 1.121 17 K HN 0.066 8.300 8.250 -0.027 0.000 0.425 18 I N 4.150 124.718 120.570 -0.003 0.000 2.322 18 I HA 0.008 4.354 4.170 0.019 -0.165 0.292 18 I C -0.352 175.790 176.117 0.041 0.000 1.060 18 I CA -1.632 59.681 61.300 0.021 0.000 1.309 18 I CB -1.585 36.425 38.000 0.016 0.000 1.415 18 I HN 0.484 8.691 8.210 -0.006 0.000 0.492 19 V N 9.094 129.025 119.914 0.028 0.000 2.394 19 V HA 0.093 4.224 4.120 0.018 0.000 0.282 19 V C -1.141 174.972 176.094 0.031 0.000 1.031 19 V CA -2.055 60.252 62.300 0.012 0.000 0.881 19 V CB 1.189 32.985 31.823 -0.045 0.000 0.982 19 V HN 0.858 9.056 8.190 0.013 0.000 0.451 20 E N 7.526 127.745 120.200 0.031 0.000 2.003 20 E HA 0.079 4.521 4.350 -0.063 -0.130 0.279 20 E C -1.102 175.473 176.600 -0.041 0.000 1.132 20 E CA -0.173 56.215 56.400 -0.020 0.000 0.888 20 E CB -0.110 29.587 29.700 -0.004 0.000 1.056 20 E HN 0.339 8.719 8.360 0.033 0.000 0.399 21 L N 6.616 127.809 121.223 -0.050 0.000 2.313 21 L HA 0.265 4.601 4.340 -0.007 0.000 0.283 21 L C -1.223 175.637 176.870 -0.016 0.000 1.013 21 L CA -1.110 53.723 54.840 -0.011 0.000 0.816 21 L CB 2.565 44.644 42.059 0.034 0.000 1.236 21 L HN 0.456 8.538 8.230 -0.069 0.107 0.419 22 V N 4.505 124.416 119.914 -0.004 0.000 2.339 22 V HA -0.070 4.177 4.120 -0.029 -0.144 0.261 22 V C -1.077 175.022 176.094 0.009 0.000 1.058 22 V CA -0.203 62.092 62.300 -0.010 0.000 0.897 22 V CB -0.287 31.530 31.823 -0.010 0.000 1.052 22 V HN 0.472 8.664 8.190 0.004 0.000 0.480 23 K N 7.651 128.055 120.400 0.006 0.000 2.276 23 K HA -0.141 4.288 4.320 0.020 -0.097 0.259 23 K C -0.440 176.157 176.600 -0.004 0.000 1.001 23 K CA 0.669 56.960 56.287 0.007 0.000 0.927 23 K CB 1.321 33.819 32.500 -0.002 0.000 0.969 23 K HN 0.243 8.400 8.250 -0.005 0.090 0.490 24 D N 0.867 121.261 120.400 -0.009 0.000 2.714 24 D HA 0.163 4.797 4.640 -0.009 0.000 0.278 24 D C 0.417 176.706 176.300 -0.019 0.000 1.102 24 D CA -1.285 52.708 54.000 -0.011 0.000 1.108 24 D CB 2.080 42.875 40.800 -0.008 0.000 1.444 24 D HN 0.042 8.287 8.370 -0.014 0.116 0.568 25 C N -1.582 117.709 119.300 -0.017 0.000 2.359 25 C HA -0.352 4.097 4.460 -0.018 0.000 0.277 25 C C 1.616 176.590 174.990 -0.027 0.000 1.192 25 C CA 3.128 62.134 59.018 -0.019 0.000 1.759 25 C CB 0.213 27.944 27.740 -0.015 0.000 2.038 25 C HN 0.332 8.554 8.230 -0.013 0.000 0.448 26 K N -1.549 118.834 120.400 -0.029 0.000 2.147 26 K HA -0.226 4.072 4.320 -0.037 0.000 0.205 26 K C 0.670 177.237 176.600 -0.055 0.000 1.049 26 K CA 1.122 57.386 56.287 -0.038 0.000 0.936 26 K CB 0.267 32.746 32.500 -0.035 0.000 0.722 26 K HN -0.362 8.068 8.250 -0.023 -0.194 0.446 27 G N -1.400 107.368 108.800 -0.052 0.000 2.390 27 G HA2 -0.259 3.725 3.960 -0.058 0.000 0.202 27 G HA3 -0.259 3.643 3.960 -0.097 0.000 0.202 27 G C -1.740 173.116 174.900 -0.073 0.000 1.210 27 G CA -0.618 44.439 45.100 -0.072 0.000 1.271 27 G HN -0.429 7.949 8.290 -0.038 -0.111 0.543 28 L N 0.837 121.973 121.223 -0.144 0.000 2.569 28 L HA 0.103 4.440 4.340 -0.005 0.000 0.247 28 L C 0.435 177.228 176.870 -0.129 0.000 1.135 28 L CA -0.614 54.138 54.840 -0.147 0.000 0.812 28 L CB 0.702 42.480 42.059 -0.469 0.000 1.431 28 L HN 0.224 8.333 8.230 -0.201 0.000 0.499 29 G N -2.485 106.313 108.800 -0.002 0.000 4.100 29 G HA2 0.317 4.263 3.960 -0.022 0.000 0.294 29 G HA3 0.317 4.411 3.960 0.097 -0.076 0.294 29 G C -2.143 172.842 174.900 0.142 0.000 1.040 29 G CA -0.099 45.032 45.100 0.050 0.000 0.829 29 G HN 0.239 8.646 8.290 0.195 0.000 0.505 30 F N -4.425 115.522 119.950 -0.004 0.000 2.675 30 F HA 0.990 5.636 4.527 0.004 -0.116 0.324 30 F C -2.661 173.139 175.800 0.000 0.000 1.106 30 F CA -2.855 55.145 58.000 0.001 0.000 0.970 30 F CB 2.855 41.856 39.000 0.002 0.000 1.385 30 F HN -0.740 7.233 8.300 -0.545 0.000 0.489 31 S N -1.413 114.399 115.700 0.188 0.000 2.709 31 S HA 0.446 4.876 4.470 -0.066 0.000 0.302 31 S C -1.707 173.004 174.600 0.184 0.000 1.127 31 S CA -1.183 57.061 58.200 0.074 0.000 0.905 31 S CB 3.297 66.525 63.200 0.047 0.000 1.151 31 S HN 0.223 8.723 8.310 0.315 0.000 0.510 32 I N -5.173 115.460 120.570 0.105 0.000 3.006 32 I HA 0.875 5.390 4.170 0.144 -0.259 0.306 32 I C -1.816 174.350 176.117 0.082 0.000 1.250 32 I CA -1.702 59.669 61.300 0.118 0.000 0.996 32 I CB 3.686 41.758 38.000 0.121 0.000 1.261 32 I HN -0.055 8.185 8.210 0.050 0.000 0.442 33 L N -3.770 117.510 121.223 0.095 0.000 2.397 33 L HA 0.670 5.047 4.340 0.061 0.000 0.251 33 L C -2.163 174.769 176.870 0.103 0.000 1.064 33 L CA -1.670 53.222 54.840 0.087 0.000 0.859 33 L CB 4.057 46.172 42.059 0.094 0.000 1.468 33 L HN 0.125 8.421 8.230 0.111 0.000 0.411 34 D N -1.641 118.809 120.400 0.083 0.000 2.198 34 D HA 0.195 4.898 4.640 0.105 0.000 0.245 34 D C -1.692 174.683 176.300 0.124 0.000 1.079 34 D CA -0.811 53.245 54.000 0.092 0.000 0.854 34 D CB 0.834 41.664 40.800 0.049 0.000 1.148 34 D HN -0.031 8.374 8.370 0.059 0.000 0.456 35 Y N 3.113 123.450 120.300 0.061 0.000 2.549 35 Y HA 0.172 4.773 4.550 0.085 0.000 0.339 35 Y C -1.613 174.341 175.900 0.091 0.000 1.053 35 Y CA -1.226 56.930 58.100 0.094 0.000 1.105 35 Y CB 4.488 43.043 38.460 0.158 0.000 1.258 35 Y HN 0.490 8.813 8.280 0.239 0.100 0.478 36 Q N 3.332 123.277 119.800 0.243 0.000 2.292 36 Q HA 0.278 4.916 4.340 0.219 -0.166 0.270 36 Q C -1.547 174.659 176.000 0.343 0.000 1.024 36 Q CA -1.567 54.367 55.803 0.218 0.000 0.768 36 Q CB 3.402 32.169 28.738 0.047 0.000 1.250 36 Q HN 0.162 8.328 8.270 -0.172 0.000 0.447 37 D N 5.956 126.535 120.400 0.299 0.000 2.488 37 D HA -0.020 4.815 4.640 0.324 0.000 0.238 37 D C 0.132 176.532 176.300 0.168 0.000 1.138 37 D CA -0.370 53.783 54.000 0.257 0.000 0.873 37 D CB 2.275 43.193 40.800 0.196 0.000 1.183 37 D HN -0.414 8.105 8.370 0.248 0.000 0.458 38 P HA -0.008 4.460 4.420 0.080 0.000 0.226 38 P C -0.516 176.819 177.300 0.058 0.000 1.153 38 P CA 1.427 64.578 63.100 0.085 0.000 0.777 38 P CB 0.457 32.194 31.700 0.063 0.000 0.794 39 L N -4.895 116.365 121.223 0.062 0.000 2.425 39 L HA 0.148 4.509 4.340 0.036 0.000 0.215 39 L C 0.312 177.212 176.870 0.050 0.000 1.065 39 L CA 0.383 55.251 54.840 0.046 0.000 0.842 39 L CB 1.042 43.125 42.059 0.041 0.000 1.033 39 L HN -0.232 8.372 8.230 0.078 -0.327 0.474 40 D N -0.805 119.636 120.400 0.067 0.000 2.446 40 D HA 0.397 5.066 4.640 0.048 0.000 0.251 40 D C -1.012 175.329 176.300 0.069 0.000 1.137 40 D CA -3.192 50.846 54.000 0.062 0.000 0.890 40 D CB 1.938 42.777 40.800 0.066 0.000 1.071 40 D HN -0.784 7.862 8.370 0.085 -0.224 0.528 41 P HA 0.071 4.524 4.420 0.055 0.000 0.221 41 P C 0.488 177.814 177.300 0.043 0.000 1.150 41 P CA 1.450 64.578 63.100 0.047 0.000 0.800 41 P CB 0.800 32.519 31.700 0.031 0.000 0.787 42 T N -3.748 110.830 114.554 0.039 0.000 3.215 42 T HA -0.130 4.238 4.350 0.030 0.000 0.254 42 T C -0.287 174.437 174.700 0.040 0.000 1.149 42 T CA 0.311 62.431 62.100 0.034 0.000 1.042 42 T CB 0.052 68.936 68.868 0.028 0.000 0.966 42 T HN -0.437 7.928 8.240 0.039 -0.101 0.534 43 R N 1.511 122.044 120.500 0.055 0.000 2.534 43 R HA 0.431 4.937 4.340 0.048 -0.138 0.301 43 R C -1.659 174.692 176.300 0.085 0.000 0.961 43 R CA -0.948 55.190 56.100 0.063 0.000 0.871 43 R CB 3.798 34.139 30.300 0.068 0.000 1.170 43 R HN -0.686 7.417 8.270 0.062 0.205 0.446 44 S N 2.785 118.529 115.700 0.073 0.000 2.600 44 S HA 1.042 5.754 4.470 0.141 -0.158 0.300 44 S C -1.330 173.312 174.600 0.071 0.000 1.087 44 S CA -1.591 56.666 58.200 0.095 0.000 0.965 44 S CB 3.339 66.581 63.200 0.071 0.000 1.089 44 S HN 0.023 8.570 8.310 0.053 -0.206 0.496 45 V N -4.083 115.888 119.914 0.095 0.000 3.049 45 V HA 0.417 4.520 4.120 -0.027 0.000 0.309 45 V C -2.094 174.022 176.094 0.035 0.000 1.148 45 V CA -2.251 60.049 62.300 0.000 0.000 0.990 45 V CB 3.641 35.373 31.823 -0.151 0.000 1.039 45 V HN 0.625 8.805 8.190 0.176 0.116 0.430 46 I N 2.474 123.029 120.570 -0.023 0.000 2.365 46 I HA 0.639 5.078 4.170 0.069 -0.228 0.291 46 I C -0.053 176.057 176.117 -0.013 0.000 1.004 46 I CA -1.805 59.505 61.300 0.016 0.000 1.311 46 I CB -0.519 37.489 38.000 0.014 0.000 1.401 46 I HN 0.510 8.680 8.210 -0.068 0.000 0.491 47 V N 4.980 124.935 119.914 0.069 0.000 3.103 47 V HA 0.596 4.846 4.120 -0.006 -0.134 0.318 47 V C -0.381 175.768 176.094 0.092 0.000 1.114 47 V CA -2.970 59.373 62.300 0.071 0.000 1.020 47 V CB 3.147 35.069 31.823 0.164 0.000 1.085 47 V HN 0.236 8.496 8.190 0.116 0.000 0.446 48 I N 2.565 123.183 120.570 0.080 0.000 2.293 48 I HA 0.123 4.487 4.170 0.124 -0.120 0.299 48 I C 0.776 176.962 176.117 0.115 0.000 1.153 48 I CA -1.726 59.628 61.300 0.090 0.000 1.302 48 I CB -2.984 35.032 38.000 0.026 0.000 1.460 48 I HN 0.346 8.597 8.210 0.068 0.000 0.552 49 R N 9.212 129.792 120.500 0.133 0.000 2.143 49 R HA -0.324 4.086 4.340 0.116 0.000 0.239 49 R C -0.726 175.636 176.300 0.102 0.000 1.126 49 R CA 2.542 58.711 56.100 0.115 0.000 0.927 49 R CB 0.225 30.585 30.300 0.101 0.000 0.860 49 R HN 0.039 8.397 8.270 0.146 0.000 0.433 50 S N -6.741 109.028 115.700 0.115 0.000 2.597 50 S HA 0.025 4.545 4.470 0.083 0.000 0.274 50 S C -2.616 172.061 174.600 0.128 0.000 1.132 50 S CA -0.548 57.710 58.200 0.097 0.000 0.835 50 S CB 1.274 64.517 63.200 0.072 0.000 1.092 50 S HN -0.551 7.846 8.310 0.146 0.000 0.457 51 L N 3.298 124.582 121.223 0.102 0.000 2.265 51 L HA 0.214 4.671 4.340 0.195 0.000 0.289 51 L C -0.295 176.628 176.870 0.088 0.000 1.033 51 L CA -0.774 54.138 54.840 0.119 0.000 0.814 51 L CB 0.376 42.481 42.059 0.077 0.000 1.203 51 L HN 0.262 8.537 8.230 0.075 0.000 0.423 52 V N 4.510 124.480 119.914 0.093 0.000 2.814 52 V HA -0.283 3.863 4.120 0.044 0.000 0.307 52 V C 0.195 176.317 176.094 0.046 0.000 1.089 52 V CA 1.130 63.464 62.300 0.055 0.000 1.212 52 V CB 0.730 32.577 31.823 0.039 0.000 0.912 52 V HN 0.586 8.755 8.190 0.128 0.097 0.497 53 A N 4.253 127.092 122.820 0.032 0.000 2.563 53 A HA -0.287 4.050 4.320 0.027 0.000 0.256 53 A C -0.032 177.567 177.584 0.025 0.000 1.056 53 A CA 1.165 53.218 52.037 0.026 0.000 0.775 53 A CB -0.457 18.555 19.000 0.019 0.000 0.973 53 A HN 0.198 8.365 8.150 0.028 0.000 0.516 54 D N 2.330 122.746 120.400 0.027 0.000 2.870 54 D HA -0.350 4.304 4.640 0.024 0.000 0.228 54 D C -0.477 175.842 176.300 0.032 0.000 1.147 54 D CA 1.000 55.015 54.000 0.025 0.000 0.757 54 D CB -0.268 40.542 40.800 0.017 0.000 1.091 54 D HN -0.013 8.626 8.370 0.027 -0.253 0.429 55 G N -3.504 105.324 108.800 0.047 0.000 2.476 55 G HA2 0.156 4.144 3.960 0.047 0.000 0.286 55 G HA3 0.156 4.373 3.960 0.083 -0.207 0.286 55 G C 0.421 175.370 174.900 0.081 0.000 1.177 55 G CA -1.292 43.847 45.100 0.064 0.000 0.870 55 G HN -0.140 8.095 8.290 0.049 0.084 0.528 56 V N 3.170 123.138 119.914 0.091 0.000 2.311 56 V HA -0.635 3.521 4.120 0.059 0.000 0.256 56 V C 1.716 177.869 176.094 0.099 0.000 1.077 56 V CA 4.905 67.262 62.300 0.095 0.000 1.067 56 V CB 0.112 32.007 31.823 0.120 0.000 0.659 56 V HN 0.452 8.689 8.190 0.078 0.000 0.451 57 A N -2.063 120.853 122.820 0.159 0.000 1.851 57 A HA -0.318 3.980 4.320 -0.037 0.000 0.216 57 A C 2.332 179.923 177.584 0.011 0.000 1.195 57 A CA 3.272 55.337 52.037 0.047 0.000 0.622 57 A CB -1.032 18.001 19.000 0.055 0.000 0.831 57 A HN 0.095 8.384 8.150 0.254 0.014 0.444 58 E N -0.958 119.265 120.200 0.037 0.000 2.051 58 E HA -0.417 3.938 4.350 0.008 0.000 0.192 58 E C 2.542 179.151 176.600 0.015 0.000 0.991 58 E CA 2.712 59.124 56.400 0.021 0.000 0.799 58 E CB -0.061 29.657 29.700 0.030 0.000 0.748 58 E HN -0.474 7.927 8.360 0.069 0.000 0.449 59 R N -2.308 118.206 120.500 0.023 0.000 2.136 59 R HA -0.447 3.901 4.340 0.014 0.000 0.242 59 R C 2.745 179.050 176.300 0.008 0.000 1.131 59 R CA 2.794 58.903 56.100 0.016 0.000 0.937 59 R CB -0.152 30.161 30.300 0.021 0.000 0.863 59 R HN 0.157 8.448 8.270 0.034 0.000 0.435 60 S N -0.657 115.046 115.700 0.006 0.000 2.365 60 S HA -0.203 4.267 4.470 -0.001 0.000 0.225 60 S C 1.377 175.973 174.600 -0.007 0.000 1.039 60 S CA 2.422 60.620 58.200 -0.003 0.000 1.033 60 S CB 0.700 63.892 63.200 -0.012 0.000 0.887 60 S HN -0.422 7.895 8.310 0.012 0.000 0.447 61 G N 2.221 111.014 108.800 -0.012 0.000 2.255 61 G HA2 -0.242 3.755 3.960 -0.010 0.000 0.239 61 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.239 61 G C -0.743 174.145 174.900 -0.019 0.000 1.083 61 G CA 0.026 45.119 45.100 -0.012 0.000 0.826 61 G HN -0.251 8.030 8.290 -0.014 0.000 0.493 62 G N -3.024 105.755 108.800 -0.035 0.000 2.599 62 G HA2 0.243 4.186 3.960 -0.028 0.000 0.196 62 G HA3 0.243 4.177 3.960 -0.043 0.000 0.196 62 G C -1.371 173.490 174.900 -0.064 0.000 1.148 62 G CA -0.408 44.667 45.100 -0.042 0.000 0.809 62 G HN -0.464 7.799 8.290 -0.044 0.000 0.764 63 L N 0.538 121.703 121.223 -0.098 0.000 2.421 63 L HA 0.175 4.437 4.340 -0.130 0.000 0.263 63 L C -1.305 175.519 176.870 -0.077 0.000 1.122 63 L CA 0.379 55.138 54.840 -0.136 0.000 0.804 63 L CB 1.371 43.267 42.059 -0.273 0.000 1.150 63 L HN -0.839 7.334 8.230 -0.095 0.000 0.457 64 L N -1.859 119.328 121.223 -0.060 0.000 2.506 64 L HA 0.348 4.682 4.340 -0.011 0.000 0.257 64 L C -2.609 174.265 176.870 0.006 0.000 0.964 64 L CA -3.189 51.642 54.840 -0.016 0.000 0.836 64 L CB 3.544 45.602 42.059 -0.002 0.000 1.384 64 L HN -0.132 8.050 8.230 -0.079 0.000 0.410 65 P HA 0.204 4.907 4.420 0.061 -0.246 0.270 65 P C 0.030 177.368 177.300 0.062 0.000 1.242 65 P CA -0.270 62.861 63.100 0.051 0.000 0.768 65 P CB -0.246 31.486 31.700 0.052 0.000 0.820 66 G N 4.965 113.815 108.800 0.085 0.000 2.336 66 G HA2 -0.330 3.705 3.960 0.125 0.000 0.194 66 G HA3 -0.330 3.679 3.960 0.082 0.000 0.194 66 G C -1.236 173.761 174.900 0.161 0.000 0.999 66 G CA -0.155 45.010 45.100 0.107 0.000 0.669 66 G HN 0.035 8.377 8.290 0.086 0.000 0.482 67 D N 1.904 122.377 120.400 0.121 0.000 2.341 67 D HA 0.159 5.037 4.640 0.272 -0.075 0.245 67 D C -1.286 175.037 176.300 0.038 0.000 1.106 67 D CA 1.220 55.300 54.000 0.134 0.000 0.905 67 D CB 0.622 41.449 40.800 0.044 0.000 1.202 67 D HN -0.705 7.649 8.370 0.075 0.061 0.426 68 R N 2.566 122.973 120.500 -0.155 0.000 2.234 68 R HA 0.180 4.476 4.340 -0.291 -0.130 0.324 68 R C -1.331 174.783 176.300 -0.310 0.000 1.054 68 R CA -0.944 54.878 56.100 -0.463 0.000 0.912 68 R CB 0.716 30.185 30.300 -1.385 0.000 1.030 68 R HN -0.107 8.085 8.270 -0.130 0.000 0.455 69 L N 7.638 128.746 121.223 -0.191 0.000 2.367 69 L HA 0.083 4.473 4.340 -0.122 -0.123 0.275 69 L C -1.577 175.215 176.870 -0.130 0.000 1.129 69 L CA 0.271 55.037 54.840 -0.124 0.000 0.839 69 L CB 0.730 42.761 42.059 -0.047 0.000 1.133 69 L HN 0.219 8.357 8.230 -0.154 0.000 0.453 70 V N 6.385 126.236 119.914 -0.104 0.000 2.283 70 V HA -0.134 3.917 4.120 -0.115 0.000 0.239 70 V C -0.860 175.218 176.094 -0.028 0.000 1.035 70 V CA 3.055 65.305 62.300 -0.083 0.000 1.018 70 V CB 0.915 32.695 31.823 -0.072 0.000 0.658 70 V HN -0.030 8.105 8.190 -0.093 0.000 0.459 71 S N -6.086 109.616 115.700 0.004 0.000 2.625 71 S HA 0.442 5.040 4.470 0.069 -0.086 0.271 71 S C -1.728 172.922 174.600 0.085 0.000 1.161 71 S CA -1.405 56.829 58.200 0.058 0.000 0.820 71 S CB 3.500 66.738 63.200 0.062 0.000 1.137 71 S HN -0.837 7.469 8.310 -0.006 0.000 0.470 72 V N 1.104 121.103 119.914 0.141 0.000 2.419 72 V HA 0.071 4.263 4.120 0.119 0.000 0.287 72 V C -1.312 174.909 176.094 0.212 0.000 1.017 72 V CA -0.757 61.626 62.300 0.138 0.000 0.844 72 V CB 1.331 33.211 31.823 0.096 0.000 1.011 72 V HN -0.480 7.825 8.190 0.191 0.000 0.429 73 N N 4.689 123.509 118.700 0.199 0.000 2.758 73 N HA -0.293 4.630 4.740 0.209 -0.057 0.248 73 N C -0.584 175.100 175.510 0.289 0.000 1.076 73 N CA 1.365 54.558 53.050 0.238 0.000 0.696 73 N CB -1.605 37.011 38.487 0.216 0.000 0.979 73 N HN 0.399 8.769 8.380 0.166 0.109 0.550 74 E N -5.682 114.627 120.200 0.182 0.000 2.305 74 E HA -0.445 3.923 4.350 0.029 0.000 0.242 74 E C -2.462 174.109 176.600 -0.049 0.000 1.143 74 E CA 1.454 57.884 56.400 0.050 0.000 0.716 74 E CB -0.751 28.940 29.700 -0.015 0.000 1.255 74 E HN -0.061 8.396 8.360 0.162 0.000 0.391 75 Y N -1.656 118.653 120.300 0.015 0.000 2.349 75 Y HA 0.129 4.684 4.550 0.008 0.000 0.324 75 Y C -1.045 174.857 175.900 0.003 0.000 1.005 75 Y CA -1.938 56.168 58.100 0.011 0.000 1.240 75 Y CB 1.759 40.230 38.460 0.017 0.000 1.117 75 Y HN -0.222 8.193 8.280 0.225 0.000 0.463 76 C N 4.971 124.314 119.300 0.071 0.000 2.665 76 C HA -0.239 4.239 4.460 0.030 0.000 0.397 76 C C -0.120 174.910 174.990 0.067 0.000 1.395 76 C CA 1.547 60.592 59.018 0.044 0.000 1.462 76 C CB -0.511 27.233 27.740 0.007 0.000 2.323 76 C HN 0.882 9.107 8.230 -0.008 0.000 0.617 77 L N 3.378 124.633 121.223 0.053 0.000 2.685 77 L HA 0.184 4.558 4.340 0.056 0.000 0.233 77 L C -1.008 175.866 176.870 0.007 0.000 1.173 77 L CA -0.989 53.875 54.840 0.040 0.000 0.961 77 L CB -0.372 41.709 42.059 0.037 0.000 1.217 77 L HN -0.209 8.046 8.230 0.040 0.000 0.478 78 D N -1.700 118.698 120.400 -0.003 0.000 2.424 78 D HA -0.205 4.410 4.640 -0.041 0.000 0.244 78 D C -0.052 176.246 176.300 -0.003 0.000 1.134 78 D CA 0.462 54.450 54.000 -0.019 0.000 0.881 78 D CB 0.158 40.946 40.800 -0.020 0.000 1.191 78 D HN -0.441 7.841 8.370 0.005 0.092 0.445 79 N N -1.413 117.285 118.700 -0.005 0.000 2.701 79 N HA -0.480 4.511 4.740 0.017 -0.240 0.252 79 N C -1.348 174.172 175.510 0.017 0.000 1.002 79 N CA 1.540 54.597 53.050 0.011 0.000 0.758 79 N CB -1.069 37.426 38.487 0.014 0.000 0.937 79 N HN 0.237 8.606 8.380 -0.019 0.000 0.538 80 T N -0.577 113.988 114.554 0.017 0.000 2.907 80 T HA 0.164 4.528 4.350 0.023 0.000 0.284 80 T C -0.856 173.858 174.700 0.024 0.000 1.004 80 T CA -0.211 61.902 62.100 0.023 0.000 1.063 80 T CB 1.424 70.308 68.868 0.027 0.000 0.992 80 T HN -0.757 7.477 8.240 0.012 0.013 0.483 81 S N 4.612 120.325 115.700 0.022 0.000 2.548 81 S HA 0.044 4.528 4.470 0.023 0.000 0.277 81 S C 1.481 176.092 174.600 0.019 0.000 1.315 81 S CA -0.244 57.968 58.200 0.020 0.000 1.050 81 S CB 1.042 64.251 63.200 0.016 0.000 0.918 81 S HN 0.302 8.625 8.310 0.022 0.000 0.497 82 L N 7.615 128.851 121.223 0.021 0.000 2.030 82 L HA -0.448 3.907 4.340 0.025 0.000 0.222 82 L C 0.902 177.777 176.870 0.008 0.000 1.082 82 L CA 3.900 58.752 54.840 0.019 0.000 0.785 82 L CB -0.393 41.678 42.059 0.019 0.000 0.895 82 L HN 0.674 8.918 8.230 0.023 0.000 0.439 83 A N -3.955 118.867 122.820 0.005 0.000 1.903 83 A HA -0.368 3.948 4.320 -0.007 0.000 0.219 83 A C 2.568 180.149 177.584 -0.005 0.000 1.191 83 A CA 3.138 55.174 52.037 -0.002 0.000 0.638 83 A CB -1.311 17.689 19.000 -0.001 0.000 0.823 83 A HN 0.312 8.471 8.150 0.007 -0.005 0.451 84 E N -1.385 118.817 120.200 0.002 0.000 2.072 84 E HA -0.342 4.008 4.350 -0.000 0.000 0.191 84 E C 2.320 178.917 176.600 -0.004 0.000 0.985 84 E CA 2.707 59.109 56.400 0.004 0.000 0.801 84 E CB -0.004 29.706 29.700 0.017 0.000 0.750 84 E HN -0.161 8.112 8.360 0.007 0.091 0.452 85 A N -0.088 122.733 122.820 0.003 0.000 1.883 85 A HA -0.258 4.064 4.320 0.004 0.000 0.217 85 A C 2.299 179.869 177.584 -0.023 0.000 1.186 85 A CA 3.230 55.268 52.037 0.001 0.000 0.624 85 A CB -0.605 18.407 19.000 0.019 0.000 0.822 85 A HN 0.106 8.194 8.150 0.009 0.067 0.444 86 V N -1.378 118.521 119.914 -0.025 0.000 2.295 86 V HA -0.569 3.517 4.120 -0.057 0.000 0.246 86 V C 2.400 178.454 176.094 -0.067 0.000 1.049 86 V CA 5.172 67.444 62.300 -0.047 0.000 1.024 86 V CB -0.443 31.357 31.823 -0.039 0.000 0.648 86 V HN 0.330 8.512 8.190 -0.013 0.000 0.447 87 E N -0.502 119.665 120.200 -0.055 0.000 2.153 87 E HA -0.330 3.982 4.350 -0.064 0.000 0.194 87 E C 2.870 179.408 176.600 -0.104 0.000 0.988 87 E CA 3.006 59.368 56.400 -0.064 0.000 0.811 87 E CB -0.400 29.275 29.700 -0.041 0.000 0.746 87 E HN -0.609 7.727 8.360 -0.039 0.000 0.466 88 I N 0.369 120.866 120.570 -0.122 0.000 2.252 88 I HA -0.432 3.554 4.170 -0.306 0.000 0.245 88 I C 2.109 178.073 176.117 -0.255 0.000 1.102 88 I CA 4.108 65.264 61.300 -0.239 0.000 1.385 88 I CB 0.022 37.898 38.000 -0.206 0.000 1.064 88 I HN -0.108 7.942 8.210 -0.084 0.110 0.414 89 L N -1.803 119.326 121.223 -0.156 0.000 2.291 89 L HA -0.378 3.885 4.340 -0.128 0.000 0.214 89 L C 1.554 178.337 176.870 -0.144 0.000 1.120 89 L CA 2.755 57.513 54.840 -0.138 0.000 0.799 89 L CB -0.452 41.529 42.059 -0.130 0.000 0.925 89 L HN -0.457 7.702 8.230 -0.119 0.000 0.446 90 K N -2.160 118.161 120.400 -0.132 0.000 2.211 90 K HA -0.221 4.033 4.320 -0.110 0.000 0.201 90 K C 1.710 178.250 176.600 -0.101 0.000 1.052 90 K CA 2.453 58.674 56.287 -0.109 0.000 0.973 90 K CB 0.068 32.514 32.500 -0.089 0.000 0.766 90 K HN -0.526 7.502 8.250 -0.128 0.144 0.466 91 A N -1.906 120.840 122.820 -0.123 0.000 2.067 91 A HA -0.073 4.202 4.320 -0.074 0.000 0.217 91 A C 0.497 178.009 177.584 -0.120 0.000 1.156 91 A CA 0.862 52.832 52.037 -0.111 0.000 0.683 91 A CB 0.128 19.057 19.000 -0.119 0.000 0.808 91 A HN -0.264 7.699 8.150 -0.146 0.099 0.455 92 V N 1.441 121.254 119.914 -0.168 0.000 2.694 92 V HA -0.012 4.030 4.120 -0.131 0.000 0.306 92 V C -1.884 174.177 176.094 -0.056 0.000 1.054 92 V CA -1.854 60.369 62.300 -0.129 0.000 1.161 92 V CB 1.503 33.247 31.823 -0.132 0.000 0.916 92 V HN -0.712 7.329 8.190 -0.195 0.032 0.490 93 P HA 0.257 4.670 4.420 -0.011 0.000 0.272 93 P C -2.217 175.078 177.300 -0.009 0.000 1.230 93 P CA -1.651 61.446 63.100 -0.005 0.000 0.788 93 P CB -0.770 30.940 31.700 0.017 0.000 0.949 94 P HA -0.176 4.234 4.420 -0.015 0.000 0.274 94 P C -0.299 176.995 177.300 -0.010 0.000 1.260 94 P CA -0.373 62.720 63.100 -0.012 0.000 0.793 94 P CB 0.921 32.614 31.700 -0.012 0.000 1.048 95 G N -1.760 107.031 108.800 -0.014 0.000 2.545 95 G HA2 -0.305 3.644 3.960 -0.019 0.000 0.216 95 G HA3 -0.305 3.644 3.960 -0.018 0.000 0.216 95 G C -0.766 174.110 174.900 -0.040 0.000 1.314 95 G CA -0.783 44.304 45.100 -0.021 0.000 0.906 95 G HN -0.459 7.824 8.290 -0.013 0.000 0.563 96 L N 1.724 122.906 121.223 -0.068 0.000 2.578 96 L HA -0.179 4.164 4.340 -0.132 -0.083 0.279 96 L C -0.357 176.413 176.870 -0.167 0.000 1.227 96 L CA 1.435 56.186 54.840 -0.147 0.000 0.900 96 L CB 0.087 42.020 42.059 -0.209 0.000 1.144 96 L HN 0.140 8.338 8.230 -0.054 0.000 0.496 97 V N 7.020 126.828 119.914 -0.177 0.000 2.349 97 V HA 0.202 4.485 4.120 -0.054 -0.195 0.284 97 V C -1.211 174.819 176.094 -0.106 0.000 1.014 97 V CA -0.739 61.507 62.300 -0.090 0.000 0.826 97 V CB 1.854 33.685 31.823 0.014 0.000 1.009 97 V HN 0.708 8.704 8.190 -0.175 0.089 0.431 98 H N 9.475 128.570 119.070 0.041 0.000 2.969 98 H HA 0.176 4.741 4.556 0.015 0.000 0.269 98 H C -0.835 174.512 175.328 0.031 0.000 1.223 98 H CA -0.618 55.447 56.048 0.028 0.000 1.400 98 H CB -0.501 29.277 29.762 0.026 0.000 1.500 98 H HN 0.157 8.577 8.280 0.020 -0.128 0.486 99 L N 1.688 122.983 121.223 0.120 0.000 2.386 99 L HA 0.754 5.247 4.340 0.083 -0.103 0.271 99 L C -1.570 175.312 176.870 0.019 0.000 0.993 99 L CA -1.685 53.194 54.840 0.064 0.000 0.819 99 L CB 2.544 44.625 42.059 0.037 0.000 1.294 99 L HN -0.552 7.736 8.230 0.097 0.000 0.414 100 G N 0.303 109.105 108.800 0.004 0.000 2.476 100 G HA2 0.633 4.714 3.960 -0.017 0.000 0.286 100 G HA3 0.633 4.579 3.960 -0.024 0.000 0.286 100 G C -1.358 173.508 174.900 -0.056 0.000 1.177 100 G CA -1.188 43.898 45.100 -0.023 0.000 0.870 100 G HN -0.084 8.215 8.290 0.016 0.000 0.528 101 I N -1.443 119.089 120.570 -0.062 0.000 2.802 101 I HA 0.362 4.589 4.170 -0.105 -0.120 0.298 101 I C -1.477 174.599 176.117 -0.068 0.000 1.176 101 I CA -2.184 59.067 61.300 -0.081 0.000 1.025 101 I CB 4.519 42.471 38.000 -0.080 0.000 1.243 101 I HN 0.070 8.240 8.210 -0.047 0.012 0.424 102 C N 5.933 125.176 119.300 -0.095 0.000 2.258 102 C HA 0.228 4.681 4.460 -0.012 0.000 0.321 102 C C -0.552 174.499 174.990 0.101 0.000 1.168 102 C CA -0.874 58.116 59.018 -0.047 0.000 1.531 102 C CB 1.152 28.767 27.740 -0.207 0.000 2.095 102 C HN 0.601 8.648 8.230 -0.137 0.101 0.449 103 S N 6.152 121.916 115.700 0.106 0.000 2.784 103 S HA -0.196 4.610 4.470 0.094 -0.280 0.322 103 S C 0.378 175.120 174.600 0.237 0.000 1.234 103 S CA 1.886 60.162 58.200 0.125 0.000 1.064 103 S CB 0.341 63.583 63.200 0.069 0.000 0.787 103 S HN 0.592 8.939 8.310 0.062 0.000 0.506 104 G N 2.961 111.893 108.800 0.219 0.000 3.119 104 G HA2 0.453 4.660 3.960 0.012 0.000 0.206 104 G HA3 0.453 4.543 3.960 0.216 0.000 0.206 104 G C -2.801 172.081 174.900 -0.029 0.000 1.313 104 G CA -1.732 43.440 45.100 0.119 0.000 1.010 104 G HN -0.705 7.843 8.290 0.160 -0.163 0.578 105 P HA 0.027 4.394 4.420 -0.088 0.000 0.264 105 P C -1.216 176.067 177.300 -0.028 0.000 1.537 105 P CA -0.037 63.010 63.100 -0.088 0.000 1.189 105 P CB -0.994 30.629 31.700 -0.128 0.000 1.687 106 S N 2.718 118.411 115.700 -0.013 0.000 2.554 106 S HA 0.172 4.649 4.470 0.011 0.000 0.278 106 S C 0.624 175.223 174.600 -0.002 0.000 1.242 106 S CA -1.210 56.992 58.200 0.003 0.000 1.051 106 S CB 1.278 64.483 63.200 0.008 0.000 0.986 106 S HN -0.320 7.979 8.310 -0.018 0.000 0.502 107 S N 5.203 120.905 115.700 0.004 0.000 2.582 107 S HA 0.191 4.660 4.470 -0.002 0.000 0.234 107 S C 0.247 174.849 174.600 0.004 0.000 0.961 107 S CA 0.055 58.257 58.200 0.003 0.000 0.953 107 S CB -0.065 63.139 63.200 0.006 0.000 0.800 107 S HN 0.433 8.749 8.310 0.010 0.000 0.471 108 G N 0.000 108.802 108.800 0.004 0.000 5.446 108 G HA2 0.000 nan 3.960 nan 0.000 0.244 108 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 108 G CA 0.000 45.102 45.100 0.004 0.000 0.502 108 G HN 0.000 8.202 8.290 0.004 0.090 0.925