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 2cte_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDIV ARLQTQASAT VAIPKEHHRF VIGKNGEKLQ DLELKTATKI DATA SEQUENCE QIPRPDDPSN QIKITGTKEG IEKARHEVLL ISAEQDKRSG PSSG 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N 1.183 116.887 115.700 0.006 0.000 3.056 2 S HA 0.182 4.655 4.470 0.006 0.000 0.255 2 S C 0.709 175.315 174.600 0.010 0.000 1.079 2 S CA 0.372 58.577 58.200 0.007 0.000 0.810 2 S CB 0.578 63.782 63.200 0.008 0.000 0.810 2 S HN 0.538 8.852 8.310 0.007 0.000 0.477 3 S N 0.031 115.738 115.700 0.012 0.000 2.697 3 S HA 0.189 4.667 4.470 0.014 0.000 0.289 3 S C -0.587 174.020 174.600 0.013 0.000 1.149 3 S CA -0.496 57.713 58.200 0.015 0.000 0.850 3 S CB 1.833 65.048 63.200 0.025 0.000 1.151 3 S HN -0.461 7.857 8.310 0.012 0.000 0.491 4 G N 0.760 109.568 108.800 0.013 0.000 2.225 4 G HA2 -0.075 3.889 3.960 0.007 0.000 0.203 4 G HA3 -0.075 3.888 3.960 0.006 0.000 0.203 4 G C -0.754 174.150 174.900 0.006 0.000 1.335 4 G CA -0.395 44.709 45.100 0.008 0.000 1.183 4 G HN 0.146 8.445 8.290 0.016 0.000 0.488 5 S N 0.718 116.420 115.700 0.003 0.000 3.425 5 S HA -0.315 4.156 4.470 0.001 0.000 0.377 5 S C 0.762 175.364 174.600 0.003 0.000 0.989 5 S CA 0.432 58.634 58.200 0.003 0.000 1.183 5 S CB -0.485 62.717 63.200 0.003 0.000 0.908 5 S HN 0.245 8.557 8.310 0.002 0.000 0.472 6 S N 1.167 116.868 115.700 0.002 0.000 2.353 6 S HA -0.170 4.302 4.470 0.004 0.000 0.222 6 S C 1.162 175.762 174.600 0.001 0.000 1.035 6 S CA 1.522 59.723 58.200 0.001 0.000 1.025 6 S CB 0.367 63.566 63.200 -0.003 0.000 0.902 6 S HN 0.048 8.350 8.310 0.000 0.009 0.440 7 G N 1.482 110.282 108.800 -0.001 0.000 2.880 7 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.617 7 G HA3 -0.211 3.749 3.960 0.000 0.000 0.617 7 G C -2.030 172.869 174.900 -0.001 0.000 1.493 7 G CA -0.414 44.686 45.100 -0.001 0.000 0.916 7 G HN -0.447 7.842 8.290 -0.002 0.000 0.553 8 D N 0.411 120.810 120.400 -0.001 0.000 2.478 8 D HA 0.141 4.781 4.640 -0.001 0.000 0.240 8 D C -0.899 175.400 176.300 -0.001 0.000 1.364 8 D CA -0.155 53.844 54.000 -0.002 0.000 0.987 8 D CB 1.464 42.263 40.800 -0.003 0.000 1.328 8 D HN -0.043 8.326 8.370 -0.001 0.000 0.584 9 I N 2.867 123.437 120.570 -0.000 0.000 2.315 9 I HA 0.154 4.324 4.170 -0.000 0.000 0.291 9 I C 0.237 176.353 176.117 -0.000 0.000 1.006 9 I CA -1.210 60.090 61.300 0.000 0.000 1.265 9 I CB 0.161 38.162 38.000 0.001 0.000 1.387 9 I HN 0.239 8.449 8.210 0.000 0.000 0.475 10 V N 9.479 129.393 119.914 -0.000 0.000 2.699 10 V HA -0.290 3.830 4.120 -0.001 0.000 0.296 10 V C -1.140 174.953 176.094 -0.000 0.000 1.030 10 V CA 1.206 63.506 62.300 -0.000 0.000 1.219 10 V CB 0.534 32.357 31.823 -0.000 0.000 0.848 10 V HN 0.161 8.351 8.190 -0.000 0.000 0.468 11 A N 7.312 130.132 122.820 -0.000 0.000 2.513 11 A HA 0.454 4.774 4.320 0.000 0.000 0.296 11 A C -1.167 176.416 177.584 -0.000 0.000 1.052 11 A CA -0.738 51.299 52.037 0.000 0.000 0.714 11 A CB 1.396 20.396 19.000 0.000 0.000 1.279 11 A HN 0.373 8.523 8.150 -0.001 0.000 0.397 12 R N 1.179 121.679 120.500 0.000 0.000 2.774 12 R HA 0.171 4.511 4.340 -0.000 0.000 0.269 12 R C -0.519 175.781 176.300 -0.000 0.000 1.068 12 R CA -0.020 56.080 56.100 -0.000 0.000 1.180 12 R CB 0.576 30.876 30.300 0.000 0.000 1.077 12 R HN 0.538 8.808 8.270 0.000 0.000 0.513 13 L N -2.219 119.004 121.223 -0.000 0.000 3.096 13 L HA 0.436 4.776 4.340 0.000 0.000 0.272 13 L C -0.777 176.093 176.870 -0.000 0.000 1.311 13 L CA -0.151 54.689 54.840 -0.000 0.000 0.943 13 L CB 0.550 42.608 42.059 -0.001 0.000 1.348 13 L HN 0.190 8.419 8.230 -0.001 0.000 0.562 14 Q N 0.620 120.420 119.800 0.000 0.000 2.268 14 Q HA 0.171 4.511 4.340 0.000 0.000 0.289 14 Q C -0.886 175.115 176.000 0.001 0.000 0.893 14 Q CA -0.202 55.601 55.803 0.000 0.000 1.057 14 Q CB 0.379 29.117 28.738 0.000 0.000 1.173 14 Q HN 0.222 8.435 8.270 0.000 0.058 0.449 15 T N -2.959 111.596 114.554 0.001 0.000 2.754 15 T HA 0.196 4.547 4.350 0.001 0.000 0.296 15 T C -1.200 173.501 174.700 0.001 0.000 1.205 15 T CA -0.965 61.136 62.100 0.001 0.000 1.009 15 T CB 1.466 70.335 68.868 0.002 0.000 1.368 15 T HN -0.626 7.529 8.240 0.001 0.085 0.509 16 Q N -0.704 119.097 119.800 0.002 0.000 2.356 16 Q HA 0.277 4.618 4.340 0.002 0.000 0.270 16 Q C -1.006 174.996 176.000 0.003 0.000 1.058 16 Q CA -0.844 54.960 55.803 0.002 0.000 0.802 16 Q CB 2.265 31.004 28.738 0.002 0.000 1.303 16 Q HN 0.107 8.378 8.270 0.002 0.000 0.444 17 A N 3.535 126.357 122.820 0.003 0.000 2.387 17 A HA 0.508 4.830 4.320 0.004 0.000 0.303 17 A C -2.292 175.295 177.584 0.005 0.000 1.145 17 A CA -0.650 51.390 52.037 0.004 0.000 0.801 17 A CB 2.262 21.265 19.000 0.005 0.000 1.342 17 A HN 0.333 8.485 8.150 0.003 0.000 0.440 18 S N -1.987 113.716 115.700 0.006 0.000 2.572 18 S HA 0.646 5.274 4.470 0.006 -0.155 0.274 18 S C -0.984 173.620 174.600 0.007 0.000 1.150 18 S CA -0.339 57.865 58.200 0.006 0.000 0.944 18 S CB 2.602 65.805 63.200 0.005 0.000 1.071 18 S HN 0.144 8.458 8.310 0.006 0.000 0.479 19 A N 4.271 127.096 122.820 0.008 0.000 2.389 19 A HA 0.579 4.905 4.320 0.010 0.000 0.293 19 A C -2.184 175.406 177.584 0.009 0.000 1.186 19 A CA -1.533 50.510 52.037 0.010 0.000 0.828 19 A CB 2.789 21.796 19.000 0.012 0.000 1.369 19 A HN 0.953 9.107 8.150 0.007 0.000 0.446 20 T N -3.474 111.087 114.554 0.012 0.000 2.896 20 T HA 0.798 5.311 4.350 0.009 -0.157 0.297 20 T C -1.401 173.308 174.700 0.016 0.000 1.108 20 T CA -1.555 60.553 62.100 0.013 0.000 1.004 20 T CB 3.473 72.351 68.868 0.018 0.000 1.159 20 T HN -0.092 8.156 8.240 0.013 0.000 0.499 21 V N 2.023 121.948 119.914 0.019 0.000 2.419 21 V HA 0.211 4.345 4.120 0.024 0.000 0.287 21 V C -2.200 173.924 176.094 0.050 0.000 1.017 21 V CA -2.490 59.826 62.300 0.026 0.000 0.844 21 V CB 2.346 34.179 31.823 0.016 0.000 1.011 21 V HN 0.407 8.608 8.190 0.017 0.000 0.429 22 A N 9.438 132.288 122.820 0.050 0.000 2.444 22 A HA 0.154 4.521 4.320 0.078 0.000 0.287 22 A C -0.984 176.650 177.584 0.082 0.000 1.195 22 A CA 0.287 52.362 52.037 0.063 0.000 0.858 22 A CB -0.931 18.092 19.000 0.039 0.000 1.117 22 A HN 0.357 8.529 8.150 0.037 0.000 0.521 23 I N -1.922 118.728 120.570 0.132 0.000 2.994 23 I HA 0.499 4.737 4.170 0.112 0.000 0.306 23 I C -2.586 173.587 176.117 0.094 0.000 1.195 23 I CA -3.858 57.535 61.300 0.154 0.000 1.001 23 I CB 2.466 40.611 38.000 0.242 0.000 1.244 23 I HN -0.248 8.064 8.210 0.171 0.000 0.437 24 P HA 0.051 4.375 4.420 -0.159 0.000 0.271 24 P C 0.446 177.618 177.300 -0.213 0.000 1.216 24 P CA -0.604 62.384 63.100 -0.187 0.000 0.776 24 P CB 0.530 32.001 31.700 -0.382 0.000 0.881 25 K N 1.959 122.165 120.400 -0.323 0.000 2.442 25 K HA -0.369 3.377 4.320 -0.957 0.000 0.199 25 K C 1.254 177.771 176.600 -0.138 0.000 1.044 25 K CA 3.130 59.160 56.287 -0.429 0.000 0.941 25 K CB -0.456 31.862 32.500 -0.303 0.000 0.759 25 K HN 0.460 8.553 8.250 -0.263 0.000 0.472 26 E N -3.349 116.795 120.200 -0.092 0.000 2.299 26 E HA -0.174 4.214 4.350 0.064 0.000 0.193 26 E C 1.312 178.087 176.600 0.291 0.000 0.998 26 E CA 2.096 58.521 56.400 0.041 0.000 0.851 26 E CB -0.387 29.295 29.700 -0.030 0.000 0.795 26 E HN 0.346 8.513 8.360 -0.181 0.084 0.492 27 H N -0.226 118.973 119.070 0.215 0.000 2.547 27 H HA 0.013 4.845 4.556 0.461 0.000 0.272 27 H C 2.265 177.802 175.328 0.349 0.000 0.971 27 H CA 1.036 57.265 56.048 0.303 0.000 1.245 27 H CB 0.812 30.667 29.762 0.154 0.000 1.440 27 H HN 0.193 8.360 8.280 0.085 0.164 0.540 28 H N -0.525 118.681 119.070 0.226 0.000 2.431 28 H HA -0.451 4.183 4.556 0.130 0.000 0.297 28 H C 1.795 177.193 175.328 0.117 0.000 1.115 28 H CA 3.278 59.408 56.048 0.136 0.000 1.277 28 H CB 0.257 30.066 29.762 0.078 0.000 1.372 28 H HN -0.629 7.925 8.280 0.457 0.000 0.516 29 R N -2.833 117.810 120.500 0.239 0.000 2.075 29 R HA -0.261 4.110 4.340 0.053 0.000 0.232 29 R C 1.491 177.798 176.300 0.012 0.000 1.126 29 R CA 3.237 59.377 56.100 0.067 0.000 0.963 29 R CB -0.880 29.398 30.300 -0.036 0.000 0.858 29 R HN 0.009 8.428 8.270 0.283 0.021 0.435 30 F N -3.304 116.693 119.950 0.078 0.000 2.494 30 F HA -0.199 4.344 4.527 0.026 0.000 0.298 30 F C 0.775 176.585 175.800 0.016 0.000 1.106 30 F CA 2.696 60.718 58.000 0.036 0.000 1.452 30 F CB -0.079 38.928 39.000 0.013 0.000 1.085 30 F HN -0.475 7.988 8.300 0.427 0.093 0.569 31 V N -2.727 117.288 119.914 0.168 0.000 3.263 31 V HA -0.242 3.928 4.120 0.082 0.000 0.248 31 V C 0.137 176.253 176.094 0.036 0.000 1.145 31 V CA 2.267 64.615 62.300 0.081 0.000 1.107 31 V CB 0.748 32.594 31.823 0.038 0.000 0.797 31 V HN -0.704 7.395 8.190 0.183 0.201 0.467 32 I N -2.418 118.169 120.570 0.029 0.000 2.400 32 I HA -0.216 3.957 4.170 0.004 0.000 0.248 32 I C 0.428 176.543 176.117 -0.004 0.000 1.109 32 I CA 1.741 63.046 61.300 0.008 0.000 1.425 32 I CB 0.711 38.717 38.000 0.009 0.000 1.094 32 I HN -0.916 7.207 8.210 0.048 0.116 0.425 33 G N -1.386 107.402 108.800 -0.021 0.000 2.459 33 G HA2 -0.236 3.703 3.960 -0.035 0.000 0.685 33 G HA3 -0.236 3.775 3.960 -0.021 -0.064 0.685 33 G C -0.666 174.194 174.900 -0.067 0.000 1.303 33 G CA -0.594 44.484 45.100 -0.036 0.000 0.907 33 G HN -0.281 7.993 8.290 -0.027 0.000 0.632 34 K N -1.288 119.069 120.400 -0.071 0.000 2.020 34 K HA -0.294 3.956 4.320 -0.116 0.000 0.212 34 K C -0.295 176.272 176.600 -0.055 0.000 1.050 34 K CA 2.602 58.842 56.287 -0.079 0.000 0.929 34 K CB -0.546 31.919 32.500 -0.059 0.000 0.714 34 K HN 0.411 8.627 8.250 -0.056 0.000 0.443 35 N N -1.689 116.989 118.700 -0.036 0.000 2.397 35 N HA 0.013 4.736 4.740 -0.028 0.000 0.190 35 N C -0.331 175.167 175.510 -0.019 0.000 1.099 35 N CA 0.273 53.307 53.050 -0.026 0.000 0.876 35 N CB 1.348 39.823 38.487 -0.019 0.000 1.143 35 N HN -0.219 8.142 8.380 -0.032 0.000 0.468 36 G N -0.344 108.445 108.800 -0.018 0.000 2.398 36 G HA2 -0.134 3.945 3.960 -0.011 0.000 0.221 36 G HA3 -0.134 3.820 3.960 -0.009 0.000 0.221 36 G C -0.990 173.906 174.900 -0.008 0.000 1.112 36 G CA 0.011 45.104 45.100 -0.011 0.000 0.823 36 G HN -0.265 8.012 8.290 -0.021 0.000 0.487 37 E N -1.012 119.183 120.200 -0.008 0.000 2.332 37 E HA 0.036 4.384 4.350 -0.003 0.000 0.202 37 E C 0.922 177.522 176.600 0.000 0.000 0.877 37 E CA -0.059 56.339 56.400 -0.004 0.000 0.979 37 E CB 0.557 30.254 29.700 -0.004 0.000 0.969 37 E HN -0.283 8.070 8.360 -0.011 0.000 0.495 38 K N 0.681 121.081 120.400 0.001 0.000 1.988 38 K HA -0.258 4.069 4.320 0.011 0.000 0.221 38 K C 2.303 178.908 176.600 0.008 0.000 1.053 38 K CA 2.564 58.857 56.287 0.009 0.000 0.959 38 K CB -0.535 31.974 32.500 0.016 0.000 0.728 38 K HN -0.414 7.834 8.250 -0.003 0.000 0.447 39 L N -1.360 119.866 121.223 0.004 0.000 2.021 39 L HA -0.367 4.001 4.340 0.000 -0.029 0.215 39 L C 1.925 178.795 176.870 0.000 0.000 1.074 39 L CA 3.266 58.107 54.840 0.000 0.000 0.760 39 L CB -0.663 41.394 42.059 -0.004 0.000 0.889 39 L HN -0.368 7.723 8.230 0.004 0.141 0.433 40 Q N -1.352 118.448 119.800 0.000 0.000 2.014 40 Q HA -0.447 3.892 4.340 -0.000 0.000 0.207 40 Q C 2.670 178.671 176.000 0.002 0.000 0.993 40 Q CA 2.539 58.343 55.803 0.001 0.000 0.850 40 Q CB -1.475 27.263 28.738 0.000 0.000 0.916 40 Q HN -0.029 8.169 8.270 0.000 0.072 0.417 41 D N 0.039 120.442 120.400 0.004 0.000 2.133 41 D HA -0.296 4.346 4.640 0.004 0.000 0.195 41 D C 2.401 178.705 176.300 0.006 0.000 0.997 41 D CA 3.260 57.263 54.000 0.005 0.000 0.840 41 D CB 0.120 40.924 40.800 0.007 0.000 0.947 41 D HN -0.330 8.042 8.370 0.004 0.000 0.452 42 L N -0.593 120.634 121.223 0.007 0.000 1.976 42 L HA -0.480 3.866 4.340 0.010 0.000 0.209 42 L C 2.083 178.956 176.870 0.005 0.000 1.071 42 L CA 3.363 58.208 54.840 0.008 0.000 0.746 42 L CB -0.045 42.019 42.059 0.007 0.000 0.890 42 L HN -0.053 8.175 8.230 0.007 0.006 0.432 43 E N -1.237 118.964 120.200 0.002 0.000 2.147 43 E HA -0.414 3.936 4.350 0.000 0.000 0.199 43 E C 2.572 179.173 176.600 0.001 0.000 1.005 43 E CA 3.130 59.530 56.400 0.001 0.000 0.810 43 E CB -0.005 29.694 29.700 -0.001 0.000 0.736 43 E HN 0.056 8.417 8.360 0.001 0.000 0.460 44 L N -2.029 119.195 121.223 0.002 0.000 2.013 44 L HA -0.249 4.092 4.340 0.001 0.000 0.204 44 L C 2.399 179.271 176.870 0.002 0.000 1.081 44 L CA 2.515 57.356 54.840 0.002 0.000 0.751 44 L CB 0.019 42.079 42.059 0.002 0.000 0.901 44 L HN -0.334 7.796 8.230 0.002 0.101 0.440 45 K N -1.273 119.129 120.400 0.003 0.000 2.107 45 K HA -0.391 3.930 4.320 0.002 0.000 0.211 45 K C 2.063 178.665 176.600 0.003 0.000 1.049 45 K CA 3.240 59.530 56.287 0.004 0.000 0.927 45 K CB 0.296 32.800 32.500 0.006 0.000 0.714 45 K HN 0.292 8.544 8.250 0.004 0.000 0.452 46 T N -7.715 106.841 114.554 0.004 0.000 3.057 46 T HA -0.018 4.334 4.350 0.003 0.000 0.254 46 T C -0.640 174.062 174.700 0.002 0.000 1.094 46 T CA 0.379 62.482 62.100 0.004 0.000 1.088 46 T CB 0.895 69.768 68.868 0.008 0.000 0.934 46 T HN -0.029 8.096 8.240 0.005 0.119 0.497 47 A N 0.047 122.868 122.820 0.002 0.000 2.832 47 A HA -0.339 4.064 4.320 0.001 -0.083 0.280 47 A C -1.097 176.487 177.584 0.001 0.000 1.464 47 A CA 0.831 52.869 52.037 0.001 0.000 0.804 47 A CB -2.312 16.689 19.000 0.000 0.000 1.020 47 A HN -0.495 7.399 8.150 0.002 0.257 0.563 48 T N -5.824 108.731 114.554 0.001 0.000 2.937 48 T HA 0.315 4.727 4.350 0.001 -0.061 0.283 48 T C 0.118 174.818 174.700 -0.000 0.000 1.012 48 T CA -2.282 59.819 62.100 0.001 0.000 0.997 48 T CB 2.068 70.937 68.868 0.002 0.000 1.136 48 T HN -0.721 7.499 8.240 0.002 0.021 0.551 49 K N 1.217 121.616 120.400 -0.001 0.000 2.360 49 K HA 0.322 4.641 4.320 -0.002 0.000 0.235 49 K C -0.327 176.271 176.600 -0.004 0.000 1.077 49 K CA -1.586 54.700 56.287 -0.002 0.000 1.035 49 K CB -0.770 31.730 32.500 -0.000 0.000 1.623 49 K HN 0.055 8.305 8.250 -0.000 0.000 0.462 50 I N 2.896 123.462 120.570 -0.008 0.000 2.588 50 I HA 0.011 4.375 4.170 -0.016 -0.204 0.283 50 I C 0.095 176.202 176.117 -0.016 0.000 1.119 50 I CA 0.426 61.717 61.300 -0.015 0.000 1.419 50 I CB 0.680 38.667 38.000 -0.021 0.000 1.394 50 I HN -0.029 8.177 8.210 -0.006 0.000 0.562 51 Q N 7.479 127.267 119.800 -0.021 0.000 2.294 51 Q HA 0.332 4.667 4.340 -0.009 0.000 0.264 51 Q C -1.818 174.169 176.000 -0.022 0.000 0.992 51 Q CA -1.178 54.617 55.803 -0.013 0.000 0.747 51 Q CB 3.155 31.892 28.738 -0.002 0.000 1.262 51 Q HN 0.104 8.359 8.270 -0.026 0.000 0.452 52 I N 6.614 127.173 120.570 -0.018 0.000 2.392 52 I HA 0.297 4.436 4.170 -0.051 0.000 0.295 52 I C -1.595 174.561 176.117 0.065 0.000 0.985 52 I CA -3.363 57.930 61.300 -0.010 0.000 1.221 52 I CB 0.241 38.223 38.000 -0.031 0.000 1.366 52 I HN 0.360 8.564 8.210 -0.010 0.000 0.467 53 P HA 0.033 4.494 4.420 0.068 0.000 0.272 53 P C -1.376 175.983 177.300 0.098 0.000 1.230 53 P CA -0.720 62.444 63.100 0.107 0.000 0.788 53 P CB 0.666 32.439 31.700 0.123 0.000 0.949 54 R N -0.102 120.431 120.500 0.055 0.000 2.784 54 R HA -0.075 4.291 4.340 0.043 0.000 0.266 54 R C 0.569 176.886 176.300 0.028 0.000 1.044 54 R CA -0.346 55.777 56.100 0.039 0.000 1.151 54 R CB -1.152 29.162 30.300 0.023 0.000 1.037 54 R HN 0.240 8.537 8.270 0.045 0.000 0.478 55 P HA -0.005 4.407 4.420 -0.013 0.000 0.239 55 P C -1.328 175.965 177.300 -0.013 0.000 1.184 55 P CA 1.398 64.497 63.100 -0.001 0.000 0.760 55 P CB 0.198 31.900 31.700 0.004 0.000 0.884 56 D N -4.072 116.325 120.400 -0.005 0.000 2.474 56 D HA 0.056 4.688 4.640 -0.014 0.000 0.213 56 D C -0.705 175.590 176.300 -0.008 0.000 1.120 56 D CA -0.254 53.741 54.000 -0.008 0.000 0.836 56 D CB 0.907 41.705 40.800 -0.004 0.000 1.019 56 D HN -0.194 8.082 8.370 0.003 0.095 0.507 57 D N 1.953 122.351 120.400 -0.004 0.000 2.302 57 D HA 0.223 4.863 4.640 -0.000 0.000 0.248 57 D C -0.934 175.360 176.300 -0.010 0.000 1.094 57 D CA -1.932 52.068 54.000 -0.000 0.000 0.897 57 D CB 2.436 43.244 40.800 0.013 0.000 1.200 57 D HN -0.737 7.504 8.370 0.000 0.129 0.429 58 P HA -0.018 4.388 4.420 -0.023 0.000 0.239 58 P C -1.060 176.234 177.300 -0.010 0.000 1.184 58 P CA 0.372 63.464 63.100 -0.013 0.000 0.760 58 P CB 0.251 31.946 31.700 -0.008 0.000 0.884 59 S N 1.602 117.304 115.700 0.003 0.000 2.430 59 S HA 0.030 4.512 4.470 0.020 0.000 0.289 59 S C -0.591 174.029 174.600 0.033 0.000 1.143 59 S CA 0.493 58.708 58.200 0.024 0.000 1.067 59 S CB 0.911 64.136 63.200 0.041 0.000 0.964 59 S HN -0.673 7.652 8.310 0.006 -0.012 0.485 60 N N 1.789 120.504 118.700 0.025 0.000 2.204 60 N HA -0.031 4.638 4.740 -0.118 0.000 0.219 60 N C -1.129 174.521 175.510 0.234 0.000 1.151 60 N CA -0.118 52.933 53.050 0.000 0.000 0.867 60 N CB 1.217 39.641 38.487 -0.104 0.000 1.043 60 N HN 0.212 8.606 8.380 0.023 0.000 0.516 61 Q N -0.613 119.292 119.800 0.176 0.000 2.314 61 Q HA 0.296 4.904 4.340 0.163 -0.170 0.259 61 Q C -1.018 175.042 176.000 0.101 0.000 0.951 61 Q CA -0.896 54.990 55.803 0.139 0.000 0.909 61 Q CB 1.462 30.243 28.738 0.073 0.000 1.236 61 Q HN -0.597 7.677 8.270 0.123 0.070 0.444 62 I N 5.084 125.672 120.570 0.030 0.000 2.720 62 I HA -0.055 4.198 4.170 -0.052 -0.114 0.287 62 I C -0.797 175.311 176.117 -0.015 0.000 1.090 62 I CA 0.176 61.444 61.300 -0.053 0.000 1.384 62 I CB 1.732 39.641 38.000 -0.152 0.000 1.420 62 I HN -0.082 8.154 8.210 0.042 0.000 0.575 63 K N 5.051 125.440 120.400 -0.017 0.000 2.292 63 K HA 0.574 5.034 4.320 0.001 -0.140 0.257 63 K C -1.426 175.168 176.600 -0.009 0.000 0.940 63 K CA -1.298 54.987 56.287 -0.005 0.000 0.811 63 K CB 2.606 35.107 32.500 0.003 0.000 1.120 63 K HN -0.100 8.133 8.250 -0.028 0.000 0.428 64 I N 2.867 123.435 120.570 -0.003 0.000 2.447 64 I HA 0.536 4.703 4.170 -0.005 0.000 0.287 64 I C -1.718 174.400 176.117 0.002 0.000 1.023 64 I CA -1.101 60.198 61.300 -0.002 0.000 1.083 64 I CB 2.288 40.288 38.000 0.000 0.000 1.245 64 I HN 0.979 9.082 8.210 0.001 0.108 0.434 65 T N 7.459 122.014 114.554 0.002 0.000 2.887 65 T HA 0.559 5.041 4.350 0.004 -0.130 0.288 65 T C -0.550 174.151 174.700 0.002 0.000 1.021 65 T CA -1.558 60.543 62.100 0.003 0.000 1.000 65 T CB 2.765 71.634 68.868 0.002 0.000 1.034 65 T HN 0.376 8.616 8.240 -0.000 0.000 0.467 66 G N 3.253 112.054 108.800 0.003 0.000 2.373 66 G HA2 -0.043 3.918 3.960 0.002 0.000 0.250 66 G HA3 -0.043 3.918 3.960 0.002 0.000 0.250 66 G C -2.774 172.128 174.900 0.002 0.000 1.304 66 G CA 0.448 45.549 45.100 0.002 0.000 0.948 66 G HN 0.087 8.379 8.290 0.003 0.000 0.474 67 T N -1.707 112.848 114.554 0.002 0.000 2.907 67 T HA 0.088 4.439 4.350 0.001 0.000 0.298 67 T C 1.116 175.817 174.700 0.002 0.000 1.017 67 T CA -1.290 60.811 62.100 0.001 0.000 1.118 67 T CB 1.650 70.518 68.868 -0.001 0.000 0.948 67 T HN 0.071 8.312 8.240 0.001 0.000 0.531 68 K N 4.378 124.779 120.400 0.001 0.000 2.144 68 K HA -0.422 3.901 4.320 0.004 0.000 0.209 68 K C 2.046 178.646 176.600 0.001 0.000 1.047 68 K CA 3.670 59.958 56.287 0.002 0.000 0.927 68 K CB -0.551 31.950 32.500 0.001 0.000 0.716 68 K HN 0.740 8.991 8.250 0.001 0.000 0.454 69 E N -3.435 116.763 120.200 -0.003 0.000 2.076 69 E HA -0.066 4.456 4.350 -0.009 -0.177 0.190 69 E C 2.391 178.989 176.600 -0.003 0.000 0.979 69 E CA 2.771 59.167 56.400 -0.006 0.000 0.807 69 E CB -0.432 29.262 29.700 -0.010 0.000 0.761 69 E HN 0.162 8.503 8.360 -0.003 0.017 0.454 70 G N 0.328 109.127 108.800 -0.001 0.000 2.511 70 G HA2 -0.272 3.689 3.960 0.001 0.000 0.216 70 G HA3 -0.272 3.741 3.960 0.002 -0.052 0.216 70 G C 1.170 176.075 174.900 0.007 0.000 1.218 70 G CA 1.995 47.096 45.100 0.002 0.000 0.788 70 G HN -0.275 7.930 8.290 -0.001 0.084 0.560 71 I N 1.282 121.857 120.570 0.008 0.000 2.248 71 I HA -0.598 3.578 4.170 0.011 0.000 0.248 71 I C 1.951 178.081 176.117 0.022 0.000 1.107 71 I CA 3.933 65.240 61.300 0.012 0.000 1.373 71 I CB -0.361 37.646 38.000 0.011 0.000 1.055 71 I HN -0.003 8.211 8.210 0.006 0.000 0.418 72 E N -0.238 119.975 120.200 0.021 0.000 2.051 72 E HA -0.436 3.942 4.350 0.046 0.000 0.192 72 E C 2.350 178.981 176.600 0.052 0.000 0.991 72 E CA 3.500 59.920 56.400 0.034 0.000 0.799 72 E CB -0.468 29.240 29.700 0.013 0.000 0.748 72 E HN -0.599 7.756 8.360 0.013 0.012 0.449 73 K N -1.196 119.220 120.400 0.027 0.000 2.063 73 K HA -0.350 3.987 4.320 0.027 0.000 0.208 73 K C 2.490 179.126 176.600 0.060 0.000 1.048 73 K CA 3.518 59.825 56.287 0.033 0.000 0.928 73 K CB -0.171 32.335 32.500 0.009 0.000 0.713 73 K HN -0.301 7.956 8.250 0.012 0.000 0.442 74 A N -1.557 121.287 122.820 0.040 0.000 1.929 74 A HA -0.169 4.170 4.320 0.032 0.000 0.216 74 A C 1.991 179.599 177.584 0.039 0.000 1.176 74 A CA 2.891 54.948 52.037 0.033 0.000 0.628 74 A CB -0.684 18.326 19.000 0.016 0.000 0.816 74 A HN -0.221 7.947 8.150 0.029 0.000 0.444 75 R N -1.433 119.095 120.500 0.048 0.000 2.115 75 R HA -0.320 4.032 4.340 0.020 0.000 0.230 75 R C 2.462 178.793 176.300 0.053 0.000 1.111 75 R CA 3.261 59.386 56.100 0.042 0.000 0.976 75 R CB 0.087 30.412 30.300 0.043 0.000 0.870 75 R HN 0.339 8.452 8.270 0.048 0.186 0.445 76 H N -0.547 118.521 119.070 -0.005 0.000 2.436 76 H HA -0.151 4.401 4.556 -0.006 0.000 0.294 76 H C 2.497 177.820 175.328 -0.009 0.000 1.048 76 H CA 3.860 59.905 56.048 -0.006 0.000 1.353 76 H CB 0.322 30.081 29.762 -0.005 0.000 1.414 76 H HN 0.419 8.687 8.280 0.177 0.118 0.536 77 E N -0.926 119.328 120.200 0.091 0.000 2.060 77 E HA -0.226 4.149 4.350 0.042 0.000 0.189 77 E C 2.296 178.891 176.600 -0.008 0.000 0.974 77 E CA 2.672 59.096 56.400 0.040 0.000 0.808 77 E CB -0.102 29.628 29.700 0.051 0.000 0.768 77 E HN -0.437 7.902 8.360 0.114 0.090 0.453 78 V N 0.985 120.898 119.914 -0.003 0.000 2.469 78 V HA -0.411 3.707 4.120 -0.003 0.000 0.251 78 V C 1.413 177.487 176.094 -0.033 0.000 1.064 78 V CA 3.756 66.049 62.300 -0.011 0.000 1.066 78 V CB 0.024 31.842 31.823 -0.008 0.000 0.667 78 V HN 0.285 8.374 8.190 0.013 0.109 0.461 79 L N -1.614 119.574 121.223 -0.058 0.000 2.068 79 L HA -0.320 3.991 4.340 -0.049 0.000 0.204 79 L C 1.731 178.526 176.870 -0.126 0.000 1.076 79 L CA 2.903 57.692 54.840 -0.084 0.000 0.753 79 L CB -0.139 41.855 42.059 -0.107 0.000 0.910 79 L HN -0.752 7.425 8.230 -0.056 0.020 0.439 80 L N -1.288 119.838 121.223 -0.162 0.000 2.043 80 L HA -0.484 3.752 4.340 -0.172 0.000 0.212 80 L C 2.267 179.056 176.870 -0.134 0.000 1.075 80 L CA 3.442 58.188 54.840 -0.156 0.000 0.752 80 L CB -0.312 41.667 42.059 -0.134 0.000 0.891 80 L HN -0.589 7.536 8.230 -0.175 0.000 0.432 81 I N -1.930 118.568 120.570 -0.120 0.000 2.193 81 I HA -0.581 3.496 4.170 -0.155 0.000 0.240 81 I C 1.689 177.626 176.117 -0.301 0.000 1.084 81 I CA 4.355 65.560 61.300 -0.158 0.000 1.365 81 I CB -0.242 37.712 38.000 -0.077 0.000 1.064 81 I HN -0.143 8.005 8.210 -0.092 0.007 0.410 82 S N 0.198 115.741 115.700 -0.261 0.000 2.400 82 S HA -0.375 3.558 4.470 -0.896 0.000 0.232 82 S C 1.955 176.339 174.600 -0.360 0.000 1.025 82 S CA 3.062 61.017 58.200 -0.409 0.000 0.993 82 S CB -0.103 63.086 63.200 -0.019 0.000 0.808 82 S HN -0.584 7.638 8.310 -0.147 0.000 0.478 83 A N 1.335 124.036 122.820 -0.198 0.000 1.855 83 A HA -0.218 4.057 4.320 -0.076 0.000 0.215 83 A C 1.803 179.290 177.584 -0.161 0.000 1.191 83 A CA 2.927 54.885 52.037 -0.132 0.000 0.613 83 A CB -0.907 18.029 19.000 -0.105 0.000 0.829 83 A HN 0.353 8.276 8.150 -0.173 0.123 0.442 84 E N -1.967 118.116 120.200 -0.195 0.000 2.114 84 E HA -0.394 3.880 4.350 -0.127 0.000 0.199 84 E C 3.300 179.770 176.600 -0.217 0.000 1.008 84 E CA 2.951 59.242 56.400 -0.182 0.000 0.810 84 E CB -0.473 29.117 29.700 -0.184 0.000 0.739 84 E HN -0.517 7.724 8.360 -0.198 0.000 0.456 85 Q N -2.409 117.172 119.800 -0.365 0.000 2.096 85 Q HA -0.249 3.900 4.340 -0.317 0.000 0.204 85 Q C 2.606 178.544 176.000 -0.102 0.000 0.982 85 Q CA 2.359 57.955 55.803 -0.346 0.000 0.850 85 Q CB -0.679 27.643 28.738 -0.694 0.000 0.901 85 Q HN -0.493 7.480 8.270 -0.482 0.007 0.422 86 D N -1.922 118.446 120.400 -0.053 0.000 2.178 86 D HA -0.185 4.492 4.640 0.060 0.000 0.201 86 D C 0.292 176.582 176.300 -0.016 0.000 0.980 86 D CA 2.186 56.196 54.000 0.017 0.000 0.842 86 D CB 0.018 40.836 40.800 0.029 0.000 0.948 86 D HN -0.387 7.804 8.370 -0.118 0.109 0.472 87 K N -2.205 118.168 120.400 -0.045 0.000 2.577 87 K HA 0.063 4.368 4.320 -0.025 0.000 0.210 87 K C -0.224 176.352 176.600 -0.040 0.000 1.048 87 K CA -2.032 54.232 56.287 -0.038 0.000 1.188 87 K CB -0.450 32.025 32.500 -0.043 0.000 0.910 87 K HN -0.632 7.441 8.250 -0.072 0.133 0.483 88 R N -0.999 119.477 120.500 -0.040 0.000 2.944 88 R HA -0.158 4.153 4.340 -0.048 0.000 0.279 88 R C -0.102 176.188 176.300 -0.017 0.000 1.048 88 R CA 1.241 57.321 56.100 -0.035 0.000 1.196 88 R CB 0.086 30.371 30.300 -0.025 0.000 1.134 88 R HN -0.697 7.373 8.270 -0.036 0.178 0.525 89 S N -1.546 114.148 115.700 -0.011 0.000 3.171 89 S HA 0.231 4.698 4.470 -0.005 0.000 0.258 89 S C -0.224 174.378 174.600 0.002 0.000 1.083 89 S CA 0.842 59.040 58.200 -0.004 0.000 0.801 89 S CB 1.538 64.734 63.200 -0.005 0.000 0.831 89 S HN 0.612 8.916 8.310 -0.011 0.000 0.462 90 G N 1.315 110.119 108.800 0.006 0.000 2.947 90 G HA2 0.226 4.194 3.960 0.012 0.000 0.293 90 G HA3 0.226 4.193 3.960 0.011 0.000 0.293 90 G C -3.006 171.907 174.900 0.021 0.000 1.243 90 G CA -0.225 44.883 45.100 0.013 0.000 0.802 90 G HN -0.425 7.868 8.290 0.005 0.000 0.560 91 P HA 0.105 4.550 4.420 0.041 0.000 0.267 91 P C -1.077 176.247 177.300 0.040 0.000 1.328 91 P CA -0.157 62.964 63.100 0.034 0.000 0.990 91 P CB -0.194 31.522 31.700 0.027 0.000 1.168 92 S N 4.446 120.179 115.700 0.056 0.000 3.184 92 S HA -0.224 4.276 4.470 0.050 0.000 0.376 92 S C 0.352 174.988 174.600 0.061 0.000 1.163 92 S CA 0.710 58.951 58.200 0.068 0.000 1.314 92 S CB -0.066 63.206 63.200 0.119 0.000 0.962 92 S HN -0.111 8.237 8.310 0.063 0.000 0.543 93 S N 4.187 119.913 115.700 0.043 0.000 2.400 93 S HA 0.058 4.548 4.470 0.033 0.000 0.295 93 S C 0.034 174.655 174.600 0.034 0.000 1.113 93 S CA 0.198 58.418 58.200 0.034 0.000 1.064 93 S CB 0.098 63.313 63.200 0.024 0.000 0.990 93 S HN -0.030 8.302 8.310 0.037 0.000 0.502 94 G N 0.000 108.820 108.800 0.034 0.000 5.446 94 G HA2 0.000 nan 3.960 nan 0.000 0.244 94 G HA3 0.000 3.976 3.960 0.026 0.000 0.244 94 G CA 0.000 45.118 45.100 0.030 0.000 0.502 94 G HN 0.000 8.310 8.290 0.033 0.000 0.925