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 2dmd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPHK CEVCGKCFSR KDKLKTHMRC HTGVKPYKCK TCDYAAADSS DATA SEQUENCE SLNKHLRIHS DERPFKCQIC PYASRNSSQL TVHLRSHTGD SGPSSG 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 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N 0.495 116.195 115.700 0.001 0.000 2.557 2 S HA 0.384 4.855 4.470 0.002 0.000 0.291 2 S C 0.262 174.862 174.600 0.001 0.000 1.116 2 S CA -0.074 58.127 58.200 0.001 0.000 0.992 2 S CB 2.111 65.312 63.200 0.001 0.000 1.028 2 S HN 0.077 8.387 8.310 0.001 0.000 0.484 3 S N 2.146 117.847 115.700 0.002 0.000 2.387 3 S HA 0.128 4.598 4.470 0.001 0.000 0.221 3 S C 0.028 174.629 174.600 0.002 0.000 1.041 3 S CA 0.027 58.228 58.200 0.002 0.000 0.959 3 S CB 0.495 63.696 63.200 0.003 0.000 0.843 3 S HN 0.366 8.678 8.310 0.003 0.000 0.488 4 G N 0.382 109.184 108.800 0.003 0.000 2.587 4 G HA2 -0.166 3.796 3.960 0.003 0.000 0.686 4 G HA3 -0.166 3.794 3.960 0.001 0.000 0.686 4 G C -1.498 173.405 174.900 0.005 0.000 1.236 4 G CA -0.829 44.272 45.100 0.003 0.000 0.820 4 G HN -0.577 7.715 8.290 0.004 0.000 0.645 5 S N 0.036 115.740 115.700 0.007 0.000 2.549 5 S HA 0.455 4.933 4.470 0.012 0.000 0.280 5 S C -1.257 173.350 174.600 0.011 0.000 1.109 5 S CA -0.282 57.926 58.200 0.013 0.000 0.905 5 S CB 1.388 64.601 63.200 0.022 0.000 1.081 5 S HN 0.138 8.451 8.310 0.005 0.000 0.477 6 S N 1.478 117.187 115.700 0.015 0.000 2.643 6 S HA 0.114 4.579 4.470 -0.008 0.000 0.270 6 S C -0.838 173.780 174.600 0.029 0.000 1.166 6 S CA 0.149 58.352 58.200 0.004 0.000 0.815 6 S CB 1.040 64.231 63.200 -0.014 0.000 1.139 6 S HN -0.156 8.166 8.310 0.020 0.000 0.472 7 G N -0.219 108.597 108.800 0.027 0.000 2.320 7 G HA2 0.384 4.371 3.960 0.045 0.000 0.297 7 G HA3 0.384 4.401 3.960 0.095 0.000 0.297 7 G C -3.256 171.711 174.900 0.112 0.000 1.344 7 G CA -0.855 44.287 45.100 0.070 0.000 0.851 7 G HN 0.511 8.788 8.290 -0.021 0.000 0.567 8 P HA 0.060 4.547 4.420 0.112 0.000 0.271 8 P C -1.465 176.010 177.300 0.292 0.000 1.216 8 P CA -0.125 63.063 63.100 0.146 0.000 0.776 8 P CB 0.704 32.454 31.700 0.083 0.000 0.881 9 H N 3.732 122.822 119.070 0.033 0.000 2.866 9 H HA 0.230 4.802 4.556 0.027 0.000 0.287 9 H C -0.996 174.365 175.328 0.056 0.000 1.106 9 H CA -0.780 55.290 56.048 0.037 0.000 1.396 9 H CB 1.097 30.880 29.762 0.035 0.000 1.469 9 H HN 0.289 8.711 8.280 0.237 0.000 0.500 10 K N 3.218 123.667 120.400 0.081 0.000 2.174 10 K HA 0.174 4.554 4.320 0.098 0.000 0.275 10 K C -0.089 176.540 176.600 0.049 0.000 1.015 10 K CA -0.729 55.595 56.287 0.061 0.000 0.933 10 K CB 1.055 33.563 32.500 0.014 0.000 1.025 10 K HN 0.120 8.385 8.250 0.025 0.000 0.463 11 C N 7.144 126.489 119.300 0.074 0.000 3.297 11 C HA 0.070 4.578 4.460 0.079 0.000 0.533 11 C C 0.599 175.610 174.990 0.035 0.000 1.228 11 C CA -0.743 58.319 59.018 0.073 0.000 1.402 11 C CB -3.334 24.454 27.740 0.081 0.000 1.728 11 C HN 0.677 8.963 8.230 0.094 0.000 0.637 12 E N 2.632 122.833 120.200 0.002 0.000 2.164 12 E HA -0.532 3.810 4.350 -0.014 0.000 0.206 12 E C 0.164 176.745 176.600 -0.031 0.000 1.032 12 E CA 2.919 59.309 56.400 -0.017 0.000 0.832 12 E CB -1.002 28.679 29.700 -0.031 0.000 0.742 12 E HN 0.378 8.637 8.360 -0.003 0.099 0.460 13 V N -5.889 113.995 119.914 -0.050 0.000 2.277 13 V HA -0.410 3.651 4.120 -0.099 0.000 0.255 13 V C 1.084 177.092 176.094 -0.143 0.000 1.074 13 V CA 2.082 64.308 62.300 -0.123 0.000 1.058 13 V CB -0.468 31.223 31.823 -0.219 0.000 0.656 13 V HN -0.411 7.745 8.190 -0.030 0.016 0.449 14 C N -5.056 114.190 119.300 -0.090 0.000 2.628 14 C HA 0.235 4.670 4.460 -0.042 0.000 0.393 14 C C 1.008 176.018 174.990 0.032 0.000 1.328 14 C CA -0.536 58.474 59.018 -0.013 0.000 2.079 14 C CB 2.844 30.651 27.740 0.111 0.000 2.663 14 C HN 0.415 8.522 8.230 -0.036 0.102 0.557 15 G N 1.742 110.565 108.800 0.039 0.000 2.189 15 G HA2 -0.256 3.704 3.960 0.001 0.000 0.113 15 G HA3 -0.256 3.711 3.960 0.013 0.000 0.113 15 G C -1.932 172.970 174.900 0.003 0.000 1.038 15 G CA -0.104 45.005 45.100 0.016 0.000 0.704 15 G HN 0.300 8.523 8.290 0.052 0.099 0.490 16 K N 1.011 121.417 120.400 0.011 0.000 2.316 16 K HA 0.397 4.637 4.320 -0.133 0.000 0.267 16 K C -0.871 175.605 176.600 -0.207 0.000 1.025 16 K CA -2.917 53.310 56.287 -0.101 0.000 0.896 16 K CB 1.054 33.558 32.500 0.007 0.000 1.124 16 K HN -0.451 7.832 8.250 0.055 0.000 0.451 17 C N 5.422 124.544 119.300 -0.297 0.000 2.629 17 C HA 0.256 4.657 4.460 -0.098 0.000 0.410 17 C C -0.782 173.931 174.990 -0.461 0.000 1.339 17 C CA -0.833 58.040 59.018 -0.242 0.000 1.810 17 C CB -0.483 27.156 27.740 -0.167 0.000 2.549 17 C HN 0.528 8.595 8.230 -0.273 0.000 0.589 18 F N 5.908 125.830 119.950 -0.047 0.000 2.539 18 F HA 0.131 4.640 4.527 -0.030 0.000 0.328 18 F C -0.330 175.467 175.800 -0.005 0.000 1.148 18 F CA -0.335 57.643 58.000 -0.036 0.000 0.940 18 F CB 3.419 42.378 39.000 -0.068 0.000 1.194 18 F HN 0.008 8.364 8.300 0.094 0.000 0.438 19 S N 3.622 119.419 115.700 0.161 0.000 2.404 19 S HA -0.092 4.430 4.470 0.088 0.000 0.223 19 S C -0.377 174.279 174.600 0.094 0.000 1.040 19 S CA 1.290 59.549 58.200 0.098 0.000 0.957 19 S CB 0.532 63.764 63.200 0.053 0.000 0.826 19 S HN 0.250 8.643 8.310 0.139 0.000 0.491 20 R N 2.187 122.758 120.500 0.119 0.000 2.345 20 R HA -0.038 4.328 4.340 0.043 0.000 0.331 20 R C 0.435 176.762 176.300 0.046 0.000 1.067 20 R CA -0.589 55.555 56.100 0.073 0.000 0.962 20 R CB -0.689 29.659 30.300 0.080 0.000 0.987 20 R HN -0.153 8.215 8.270 0.164 0.000 0.451 21 K N 6.579 126.982 120.400 0.004 0.000 2.113 21 K HA -0.497 3.808 4.320 -0.026 0.000 0.208 21 K C 0.775 177.353 176.600 -0.037 0.000 1.047 21 K CA 3.894 60.163 56.287 -0.031 0.000 0.928 21 K CB -0.246 32.215 32.500 -0.065 0.000 0.716 21 K HN 0.600 8.849 8.250 -0.002 0.000 0.446 22 D N -4.080 116.304 120.400 -0.026 0.000 2.123 22 D HA -0.300 4.319 4.640 -0.035 0.000 0.196 22 D C 2.027 178.291 176.300 -0.059 0.000 0.992 22 D CA 3.114 57.094 54.000 -0.033 0.000 0.833 22 D CB -1.111 39.679 40.800 -0.016 0.000 0.954 22 D HN 0.323 8.667 8.370 -0.014 0.017 0.455 23 K N 0.073 120.434 120.400 -0.066 0.000 1.973 23 K HA -0.221 4.030 4.320 -0.116 0.000 0.212 23 K C 2.436 178.825 176.600 -0.351 0.000 1.047 23 K CA 2.145 58.335 56.287 -0.162 0.000 0.937 23 K CB -0.308 32.153 32.500 -0.065 0.000 0.721 23 K HN -0.542 7.587 8.250 -0.021 0.109 0.440 24 L N 0.542 121.534 121.223 -0.385 0.000 1.971 24 L HA -0.347 3.610 4.340 -0.639 0.000 0.215 24 L C 1.598 178.387 176.870 -0.137 0.000 1.072 24 L CA 3.039 57.670 54.840 -0.348 0.000 0.758 24 L CB -0.986 41.004 42.059 -0.116 0.000 0.889 24 L HN -0.489 7.601 8.230 -0.234 0.000 0.433 25 K N -3.111 117.242 120.400 -0.079 0.000 2.163 25 K HA -0.397 3.915 4.320 -0.013 0.000 0.210 25 K C 1.673 178.243 176.600 -0.050 0.000 1.048 25 K CA 3.041 59.303 56.287 -0.041 0.000 0.928 25 K CB -0.245 32.232 32.500 -0.038 0.000 0.716 25 K HN 0.152 8.356 8.250 -0.078 0.000 0.459 26 T N -2.079 112.425 114.554 -0.083 0.000 3.010 26 T HA 0.072 4.381 4.350 -0.068 0.000 0.252 26 T C 1.433 176.065 174.700 -0.113 0.000 1.047 26 T CA 3.136 65.184 62.100 -0.087 0.000 1.140 26 T CB 0.814 69.630 68.868 -0.086 0.000 0.885 26 T HN -0.610 7.434 8.240 -0.110 0.130 0.464 27 H N 4.833 123.740 119.070 -0.272 0.000 2.394 27 H HA -0.387 4.005 4.556 -0.273 0.000 0.297 27 H C 2.078 177.268 175.328 -0.229 0.000 1.113 27 H CA 4.101 59.964 56.048 -0.307 0.000 1.277 27 H CB -0.071 29.370 29.762 -0.535 0.000 1.370 27 H HN 0.369 8.358 8.280 -0.154 0.198 0.506 28 M N -2.368 117.227 119.600 -0.009 0.000 2.202 28 M HA -0.380 4.164 4.480 0.107 0.000 0.262 28 M C 1.703 177.929 176.300 -0.123 0.000 1.063 28 M CA 2.838 58.140 55.300 0.004 0.000 1.097 28 M CB -0.702 31.934 32.600 0.060 0.000 1.382 28 M HN -0.170 8.121 8.290 0.024 0.014 0.413 29 R N -0.576 119.842 120.500 -0.136 0.000 2.178 29 R HA -0.468 3.825 4.340 -0.079 0.000 0.257 29 R C 2.064 178.261 176.300 -0.171 0.000 1.163 29 R CA 3.281 59.305 56.100 -0.128 0.000 0.981 29 R CB -1.576 28.649 30.300 -0.124 0.000 0.878 29 R HN 0.389 8.439 8.270 -0.118 0.149 0.454 30 C N -2.718 116.387 119.300 -0.325 0.000 2.476 30 C HA -0.197 4.131 4.460 -0.220 0.000 0.278 30 C C 0.548 175.390 174.990 -0.245 0.000 1.274 30 C CA 3.091 61.891 59.018 -0.362 0.000 1.713 30 C CB 0.341 27.713 27.740 -0.612 0.000 2.039 30 C HN -0.410 7.538 8.230 -0.425 0.027 0.484 31 H N 0.148 119.194 119.070 -0.039 0.000 2.998 31 H HA 0.120 4.676 4.556 -0.001 0.000 0.241 31 H C -0.828 174.498 175.328 -0.003 0.000 1.852 31 H CA -1.407 54.640 56.048 -0.002 0.000 1.419 31 H CB -2.167 27.615 29.762 0.032 0.000 1.793 31 H HN -0.344 7.485 8.280 -0.632 0.073 0.553 32 T N 0.900 115.494 114.554 0.067 0.000 3.332 32 T HA 0.161 4.537 4.350 0.042 0.000 0.385 32 T C -0.066 174.652 174.700 0.029 0.000 1.695 32 T CA -0.957 61.164 62.100 0.035 0.000 1.397 32 T CB -0.584 68.287 68.868 0.004 0.000 1.100 32 T HN -0.394 7.832 8.240 0.048 0.043 0.669 33 G N 4.491 113.309 108.800 0.030 0.000 2.975 33 G HA2 0.260 4.224 3.960 0.006 0.000 0.299 33 G HA3 0.260 4.227 3.960 0.011 0.000 0.299 33 G C -0.418 174.476 174.900 -0.009 0.000 1.587 33 G CA 0.469 45.574 45.100 0.010 0.000 1.052 33 G HN 0.053 8.368 8.290 0.041 0.000 0.545 34 V N -1.800 118.104 119.914 -0.016 0.000 2.525 34 V HA 0.261 4.359 4.120 -0.035 0.000 0.326 34 V C -1.191 174.869 176.094 -0.056 0.000 1.477 34 V CA -0.643 61.638 62.300 -0.033 0.000 1.579 34 V CB -1.294 30.514 31.823 -0.025 0.000 1.489 34 V HN -0.037 8.148 8.190 -0.009 0.000 0.541 35 K N 5.605 125.963 120.400 -0.069 0.000 2.263 35 K HA 0.425 4.686 4.320 -0.097 0.000 0.272 35 K C -0.923 175.574 176.600 -0.171 0.000 1.033 35 K CA -3.041 53.188 56.287 -0.097 0.000 0.884 35 K CB 1.075 33.541 32.500 -0.057 0.000 1.107 35 K HN -0.625 7.518 8.250 -0.061 0.071 0.460 36 P HA -0.083 4.190 4.420 -0.245 0.000 0.239 36 P C -0.839 176.196 177.300 -0.443 0.000 1.184 36 P CA 0.810 63.671 63.100 -0.399 0.000 0.760 36 P CB 0.470 31.855 31.700 -0.525 0.000 0.884 37 Y N -0.018 120.225 120.300 -0.095 0.000 2.717 37 Y HA 0.134 4.635 4.550 -0.082 0.000 0.329 37 Y C -1.842 173.937 175.900 -0.201 0.000 1.017 37 Y CA -1.723 56.305 58.100 -0.120 0.000 1.275 37 Y CB -1.038 37.351 38.460 -0.118 0.000 1.109 37 Y HN -0.348 7.692 8.280 -0.234 0.100 0.511 38 K N 1.934 122.312 120.400 -0.036 0.000 2.375 38 K HA 0.869 5.280 4.320 -0.222 -0.224 0.249 38 K C -0.709 175.869 176.600 -0.037 0.000 0.942 38 K CA -2.114 54.111 56.287 -0.103 0.000 0.806 38 K CB 3.963 36.413 32.500 -0.084 0.000 1.227 38 K HN -0.259 7.988 8.250 -0.004 0.000 0.430 39 C N 3.634 122.918 119.300 -0.028 0.000 2.775 39 C HA -0.134 4.376 4.460 0.084 0.000 0.391 39 C C 0.691 175.690 174.990 0.016 0.000 1.295 39 C CA 1.449 60.498 59.018 0.051 0.000 2.119 39 C CB 0.689 28.518 27.740 0.148 0.000 2.705 39 C HN 0.087 8.267 8.230 -0.082 0.000 0.710 40 K N 1.926 122.315 120.400 -0.018 0.000 2.116 40 K HA -0.129 4.188 4.320 -0.004 0.000 0.203 40 K C 0.851 177.449 176.600 -0.005 0.000 1.052 40 K CA 2.325 58.599 56.287 -0.022 0.000 0.952 40 K CB 0.322 32.792 32.500 -0.050 0.000 0.729 40 K HN 0.416 8.633 8.250 -0.054 0.000 0.446 41 T N -2.886 111.666 114.554 -0.003 0.000 3.114 41 T HA 0.067 4.438 4.350 0.035 0.000 0.240 41 T C 0.175 174.925 174.700 0.084 0.000 0.983 41 T CA 0.714 62.840 62.100 0.043 0.000 1.151 41 T CB 0.900 69.806 68.868 0.063 0.000 0.974 41 T HN -0.205 8.009 8.240 -0.044 0.000 0.442 42 C N 2.633 122.018 119.300 0.143 0.000 2.745 42 C HA 0.022 4.578 4.460 0.159 0.000 0.387 42 C C -0.388 174.672 174.990 0.117 0.000 1.312 42 C CA -0.663 58.464 59.018 0.181 0.000 2.204 42 C CB 0.216 28.156 27.740 0.334 0.000 2.686 42 C HN -0.276 8.044 8.230 0.150 0.000 0.705 43 D N -0.510 119.957 120.400 0.111 0.000 2.738 43 D HA -0.010 4.656 4.640 0.044 0.000 0.246 43 D C -1.430 174.926 176.300 0.093 0.000 1.270 43 D CA 0.016 54.060 54.000 0.073 0.000 0.833 43 D CB -0.625 40.211 40.800 0.060 0.000 1.040 43 D HN 0.050 8.496 8.370 0.127 0.000 0.487 44 Y N 0.714 120.980 120.300 -0.057 0.000 2.308 44 Y HA -0.042 4.471 4.550 -0.062 0.000 0.329 44 Y C -2.603 173.241 175.900 -0.093 0.000 1.111 44 Y CA -1.343 56.691 58.100 -0.110 0.000 1.179 44 Y CB 1.199 39.493 38.460 -0.275 0.000 1.201 44 Y HN -0.729 7.551 8.280 0.143 0.085 0.483 45 A N 7.089 129.536 122.820 -0.621 0.000 2.330 45 A HA 0.830 5.009 4.320 -0.559 -0.194 0.313 45 A C -2.142 174.982 177.584 -0.766 0.000 1.124 45 A CA -1.512 50.166 52.037 -0.598 0.000 0.774 45 A CB 2.197 21.069 19.000 -0.212 0.000 1.198 45 A HN 0.130 8.159 8.150 -0.201 0.000 0.465 46 A N 3.622 126.073 122.820 -0.614 0.000 2.337 46 A HA 0.423 4.638 4.320 -0.176 0.000 0.331 46 A C -1.443 176.149 177.584 0.013 0.000 1.137 46 A CA -1.445 50.429 52.037 -0.271 0.000 0.807 46 A CB 3.104 21.979 19.000 -0.208 0.000 1.250 46 A HN 0.567 8.433 8.150 -0.474 0.000 0.468 47 A N -0.479 122.371 122.820 0.050 0.000 1.878 47 A HA -0.121 4.288 4.320 0.148 0.000 0.213 47 A C -1.047 176.619 177.584 0.137 0.000 1.192 47 A CA 1.881 53.986 52.037 0.114 0.000 0.619 47 A CB 0.115 19.154 19.000 0.065 0.000 0.837 47 A HN 0.332 8.503 8.150 0.036 0.000 0.446 48 D N -3.803 116.578 120.400 -0.032 0.000 2.232 48 D HA 0.072 4.641 4.640 -0.119 0.000 0.242 48 D C 0.349 176.310 176.300 -0.563 0.000 1.093 48 D CA -0.600 53.289 54.000 -0.184 0.000 0.845 48 D CB 1.609 42.352 40.800 -0.095 0.000 1.124 48 D HN -0.542 7.817 8.370 -0.018 0.000 0.467 49 S N 4.156 119.192 115.700 -1.106 0.000 2.401 49 S HA -0.468 2.496 4.470 -2.510 0.000 0.236 49 S C 1.467 175.756 174.600 -0.519 0.000 1.058 49 S CA 3.643 61.024 58.200 -1.365 0.000 1.151 49 S CB -0.262 62.492 63.200 -0.743 0.000 1.049 49 S HN 0.518 8.329 8.310 -0.831 0.000 0.432 50 S N 2.896 118.426 115.700 -0.283 0.000 2.390 50 S HA -0.394 4.017 4.470 -0.097 0.000 0.234 50 S C 2.120 176.673 174.600 -0.078 0.000 1.063 50 S CA 2.937 61.060 58.200 -0.129 0.000 1.108 50 S CB -0.963 62.188 63.200 -0.081 0.000 0.975 50 S HN -0.119 8.027 8.310 -0.273 0.000 0.442 51 S N 1.898 117.550 115.700 -0.081 0.000 2.378 51 S HA -0.333 4.172 4.470 0.060 0.000 0.229 51 S C 1.956 176.624 174.600 0.114 0.000 1.052 51 S CA 2.878 61.097 58.200 0.032 0.000 1.084 51 S CB -0.438 62.791 63.200 0.048 0.000 0.950 51 S HN -0.667 7.662 8.310 -0.133 -0.099 0.440 52 L N 0.644 121.880 121.223 0.023 0.000 2.093 52 L HA -0.257 4.229 4.340 0.244 0.000 0.208 52 L C 1.230 178.181 176.870 0.135 0.000 1.085 52 L CA 2.949 57.853 54.840 0.106 0.000 0.755 52 L CB -0.240 41.833 42.059 0.023 0.000 0.904 52 L HN -0.076 7.993 8.230 -0.131 0.082 0.435 53 N N -0.916 117.809 118.700 0.041 0.000 2.104 53 N HA -0.403 4.367 4.740 0.050 0.000 0.190 53 N C 2.399 177.952 175.510 0.072 0.000 1.024 53 N CA 3.056 56.131 53.050 0.042 0.000 0.853 53 N CB -0.434 38.051 38.487 -0.004 0.000 1.008 53 N HN -0.259 8.015 8.380 -0.035 0.085 0.424 54 K N -0.707 119.741 120.400 0.080 0.000 2.057 54 K HA -0.235 4.113 4.320 0.047 0.000 0.206 54 K C 2.744 179.416 176.600 0.119 0.000 1.050 54 K CA 2.393 58.727 56.287 0.077 0.000 0.935 54 K CB 0.011 32.548 32.500 0.063 0.000 0.715 54 K HN 0.139 8.429 8.250 0.067 0.000 0.439 55 H N 1.260 120.392 119.070 0.104 0.000 2.390 55 H HA -0.251 4.361 4.556 0.093 0.000 0.298 55 H C 2.206 177.661 175.328 0.212 0.000 1.106 55 H CA 3.313 59.450 56.048 0.148 0.000 1.297 55 H CB -0.018 29.896 29.762 0.253 0.000 1.375 55 H HN -0.521 7.864 8.280 0.297 0.074 0.509 56 L N -3.831 117.492 121.223 0.167 0.000 2.275 56 L HA -0.232 4.165 4.340 0.096 0.000 0.215 56 L C 1.836 178.760 176.870 0.089 0.000 1.119 56 L CA 2.112 57.015 54.840 0.105 0.000 0.790 56 L CB -0.608 41.488 42.059 0.061 0.000 0.919 56 L HN -0.504 7.836 8.230 0.212 0.017 0.443 57 R N -2.336 118.191 120.500 0.044 0.000 2.082 57 R HA -0.378 3.971 4.340 0.015 0.000 0.234 57 R C 1.726 178.016 176.300 -0.017 0.000 1.136 57 R CA 2.393 58.500 56.100 0.011 0.000 0.935 57 R CB -0.498 29.802 30.300 -0.000 0.000 0.842 57 R HN -0.129 7.995 8.270 0.053 0.177 0.430 58 I N -6.837 113.686 120.570 -0.078 0.000 2.236 58 I HA -0.301 3.793 4.170 -0.126 0.000 0.249 58 I C 0.033 176.032 176.117 -0.197 0.000 1.102 58 I CA 1.956 63.154 61.300 -0.170 0.000 1.365 58 I CB -0.299 37.524 38.000 -0.295 0.000 1.051 58 I HN -0.610 7.551 8.210 -0.081 0.000 0.420 59 H N 0.941 119.935 119.070 -0.126 0.000 2.955 59 H HA -0.007 4.505 4.556 -0.074 0.000 0.290 59 H C -0.506 174.791 175.328 -0.051 0.000 1.047 59 H CA -0.158 55.842 56.048 -0.081 0.000 1.484 59 H CB -0.428 29.292 29.762 -0.071 0.000 1.501 59 H HN -0.804 7.397 8.280 0.070 0.121 0.521 60 S N 4.444 120.164 115.700 0.034 0.000 2.437 60 S HA -0.130 4.345 4.470 0.009 0.000 0.304 60 S C -0.846 173.773 174.600 0.032 0.000 1.167 60 S CA 0.729 58.940 58.200 0.018 0.000 1.106 60 S CB -0.149 63.049 63.200 -0.003 0.000 1.099 60 S HN 0.333 8.641 8.310 -0.004 0.000 0.524 61 D N 6.665 127.081 120.400 0.026 0.000 2.855 61 D HA 0.139 4.790 4.640 0.018 0.000 0.241 61 D C -1.425 174.876 176.300 0.002 0.000 1.277 61 D CA 0.019 54.028 54.000 0.016 0.000 0.918 61 D CB 2.529 43.337 40.800 0.014 0.000 1.462 61 D HN -0.200 8.183 8.370 0.021 0.000 0.559 62 E N 3.831 124.033 120.200 0.004 0.000 1.993 62 E HA 0.093 4.436 4.350 -0.013 0.000 0.271 62 E C -1.187 175.417 176.600 0.007 0.000 1.008 62 E CA -0.643 55.756 56.400 -0.001 0.000 0.814 62 E CB -0.005 29.698 29.700 0.006 0.000 1.098 62 E HN 0.321 8.687 8.360 0.010 0.000 0.407 63 R N 5.164 125.656 120.500 -0.013 0.000 2.651 63 R HA 0.607 5.091 4.340 0.054 -0.112 0.282 63 R C -1.818 174.458 176.300 -0.040 0.000 1.565 63 R CA -2.182 53.916 56.100 -0.004 0.000 1.661 63 R CB -0.659 29.613 30.300 -0.047 0.000 1.189 63 R HN 0.110 8.365 8.270 -0.026 0.000 0.621 64 P HA -0.059 4.253 4.420 -0.180 0.000 0.219 64 P C -0.901 176.220 177.300 -0.299 0.000 1.150 64 P CA 0.980 63.923 63.100 -0.262 0.000 0.814 64 P CB 0.464 31.898 31.700 -0.445 0.000 0.787 65 F N -0.766 119.164 119.950 -0.033 0.000 2.429 65 F HA -0.021 4.501 4.527 -0.008 0.000 0.348 65 F C -0.392 175.382 175.800 -0.043 0.000 1.109 65 F CA 0.456 58.442 58.000 -0.023 0.000 1.232 65 F CB 0.547 39.541 39.000 -0.011 0.000 1.157 65 F HN -0.899 7.394 8.300 0.026 0.023 0.564 66 K N 1.788 122.285 120.400 0.162 0.000 2.553 66 K HA 0.268 4.764 4.320 0.048 -0.147 0.250 66 K C -1.169 175.506 176.600 0.124 0.000 0.953 66 K CA -1.305 55.035 56.287 0.088 0.000 0.800 66 K CB 3.108 35.632 32.500 0.040 0.000 1.243 66 K HN -0.172 8.198 8.250 0.201 0.000 0.435 67 C N 5.122 124.509 119.300 0.146 0.000 2.700 67 C HA 0.052 4.635 4.460 0.204 0.000 0.397 67 C C 0.342 175.419 174.990 0.145 0.000 1.301 67 C CA -0.481 58.657 59.018 0.200 0.000 2.219 67 C CB 1.647 29.585 27.740 0.329 0.000 2.699 67 C HN 0.392 8.699 8.230 0.128 0.000 0.669 68 Q N 2.232 122.103 119.800 0.120 0.000 2.084 68 Q HA -0.126 4.247 4.340 0.055 0.000 0.194 68 Q C 1.245 177.253 176.000 0.014 0.000 0.969 68 Q CA 2.307 58.143 55.803 0.055 0.000 0.829 68 Q CB 0.325 29.082 28.738 0.032 0.000 0.904 68 Q HN 0.298 8.655 8.270 0.145 0.000 0.464 69 I N -2.050 118.477 120.570 -0.071 0.000 2.118 69 I HA -0.315 3.767 4.170 -0.148 0.000 0.241 69 I C 0.516 176.609 176.117 -0.041 0.000 1.070 69 I CA 1.900 63.082 61.300 -0.197 0.000 1.327 69 I CB 0.383 37.937 38.000 -0.743 0.000 1.034 69 I HN -0.029 8.134 8.210 -0.078 0.000 0.405 70 C N -3.742 115.623 119.300 0.109 0.000 2.529 70 C HA 0.361 4.900 4.460 0.131 0.000 0.329 70 C C -2.031 173.074 174.990 0.191 0.000 1.194 70 C CA -3.761 55.375 59.018 0.196 0.000 1.779 70 C CB 1.307 29.250 27.740 0.339 0.000 2.322 70 C HN -0.594 7.741 8.230 0.176 0.000 0.500 71 P HA -0.124 4.347 4.420 0.086 0.000 0.239 71 P C -1.402 175.964 177.300 0.110 0.000 1.184 71 P CA 0.271 63.436 63.100 0.108 0.000 0.760 71 P CB 0.046 31.796 31.700 0.083 0.000 0.884 72 Y N 1.084 121.403 120.300 0.033 0.000 2.641 72 Y HA -0.336 4.205 4.550 -0.016 0.000 0.351 72 Y C -1.754 174.107 175.900 -0.066 0.000 1.269 72 Y CA 0.744 58.820 58.100 -0.039 0.000 1.485 72 Y CB 0.645 39.026 38.460 -0.131 0.000 1.364 72 Y HN -0.572 7.775 8.280 0.307 0.117 0.651 73 A N 2.936 125.098 122.820 -1.096 0.000 2.606 73 A HA 0.138 4.366 4.320 -0.289 -0.082 0.293 73 A C -1.908 175.186 177.584 -0.818 0.000 1.082 73 A CA -0.579 51.076 52.037 -0.637 0.000 0.685 73 A CB 3.123 21.939 19.000 -0.307 0.000 1.284 73 A HN 0.037 6.909 8.150 -2.130 0.000 0.408 74 S N 0.504 116.063 115.700 -0.234 0.000 2.546 74 S HA 0.368 4.743 4.470 -0.158 0.000 0.274 74 S C 0.723 175.382 174.600 0.098 0.000 1.121 74 S CA -1.534 56.617 58.200 -0.082 0.000 0.887 74 S CB 3.601 66.809 63.200 0.013 0.000 1.094 74 S HN -0.212 8.072 8.310 -0.043 0.000 0.474 75 R N 0.972 121.515 120.500 0.072 0.000 2.189 75 R HA -0.057 4.552 4.340 0.176 -0.163 0.218 75 R C -0.351 176.085 176.300 0.227 0.000 1.074 75 R CA 1.036 57.222 56.100 0.145 0.000 0.991 75 R CB 0.228 30.570 30.300 0.070 0.000 0.883 75 R HN 0.397 8.679 8.270 0.021 0.000 0.457 76 N N -2.208 116.501 118.700 0.015 0.000 2.265 76 N HA 0.125 4.863 4.740 -0.004 0.000 0.300 76 N C 0.448 175.504 175.510 -0.756 0.000 1.148 76 N CA -1.570 51.362 53.050 -0.197 0.000 0.772 76 N CB 1.944 40.379 38.487 -0.087 0.000 1.434 76 N HN -0.562 7.770 8.380 -0.025 0.032 0.481 77 S N 4.313 119.330 115.700 -1.138 0.000 2.355 77 S HA -0.244 3.342 4.470 -1.474 0.000 0.222 77 S C 1.318 175.673 174.600 -0.408 0.000 1.031 77 S CA 3.364 60.938 58.200 -1.044 0.000 0.993 77 S CB 0.081 62.910 63.200 -0.618 0.000 0.859 77 S HN 0.503 8.338 8.310 -0.791 0.000 0.453 78 S N 3.372 118.923 115.700 -0.248 0.000 2.380 78 S HA -0.389 4.024 4.470 -0.095 0.000 0.229 78 S C 1.840 176.385 174.600 -0.092 0.000 1.050 78 S CA 4.001 62.128 58.200 -0.122 0.000 1.100 78 S CB -0.576 62.577 63.200 -0.078 0.000 0.984 78 S HN -0.278 8.043 8.310 -0.247 -0.160 0.434 79 Q N -1.140 118.607 119.800 -0.090 0.000 2.096 79 Q HA -0.255 4.081 4.340 -0.006 0.000 0.208 79 Q C 2.449 178.459 176.000 0.016 0.000 0.993 79 Q CA 2.976 58.766 55.803 -0.022 0.000 0.862 79 Q CB -0.520 28.222 28.738 0.006 0.000 0.915 79 Q HN 0.271 8.470 8.270 -0.119 0.000 0.416 80 L N -0.737 120.470 121.223 -0.027 0.000 2.042 80 L HA -0.295 4.126 4.340 0.136 0.000 0.210 80 L C 1.643 178.565 176.870 0.087 0.000 1.076 80 L CA 3.271 58.144 54.840 0.054 0.000 0.749 80 L CB -0.546 41.499 42.059 -0.023 0.000 0.893 80 L HN -0.639 7.430 8.230 -0.138 0.079 0.432 81 T N 1.663 116.222 114.554 0.008 0.000 2.635 81 T HA -0.490 3.877 4.350 0.028 0.000 0.267 81 T C 2.199 176.906 174.700 0.012 0.000 1.040 81 T CA 5.180 67.287 62.100 0.011 0.000 1.156 81 T CB -0.196 68.662 68.868 -0.017 0.000 0.863 81 T HN -0.263 7.848 8.240 -0.048 0.100 0.430 82 V N -0.362 119.554 119.914 0.003 0.000 2.427 82 V HA -0.411 3.690 4.120 -0.032 0.000 0.248 82 V C 1.526 177.594 176.094 -0.043 0.000 1.051 82 V CA 2.840 65.128 62.300 -0.020 0.000 1.048 82 V CB -0.563 31.249 31.823 -0.019 0.000 0.666 82 V HN -0.736 7.455 8.190 0.001 0.000 0.456 83 H N 1.417 120.417 119.070 -0.116 0.000 2.290 83 H HA -0.317 4.088 4.556 -0.252 0.000 0.298 83 H C 2.424 177.620 175.328 -0.221 0.000 1.087 83 H CA 3.206 59.127 56.048 -0.213 0.000 1.291 83 H CB 0.184 29.787 29.762 -0.264 0.000 1.369 83 H HN -0.403 7.861 8.280 0.107 0.080 0.492 84 L N -1.293 119.808 121.223 -0.202 0.000 2.054 84 L HA -0.462 3.762 4.340 -0.192 0.000 0.220 84 L C 2.290 178.998 176.870 -0.270 0.000 1.081 84 L CA 3.572 58.309 54.840 -0.173 0.000 0.780 84 L CB -0.513 41.588 42.059 0.070 0.000 0.893 84 L HN 0.226 8.531 8.230 0.126 0.000 0.438 85 R N -3.445 116.942 120.500 -0.189 0.000 2.165 85 R HA -0.493 3.792 4.340 -0.093 0.000 0.254 85 R C 1.658 177.825 176.300 -0.222 0.000 1.153 85 R CA 2.696 58.703 56.100 -0.154 0.000 0.971 85 R CB -0.696 29.532 30.300 -0.121 0.000 0.878 85 R HN -0.352 7.833 8.270 -0.136 0.003 0.449 86 S N -2.332 113.132 115.700 -0.393 0.000 2.378 86 S HA -0.285 4.018 4.470 -0.279 0.000 0.229 86 S C 1.225 175.626 174.600 -0.331 0.000 1.052 86 S CA 2.721 60.665 58.200 -0.427 0.000 1.084 86 S CB 0.131 62.932 63.200 -0.666 0.000 0.950 86 S HN 0.039 7.945 8.310 -0.471 0.121 0.440 87 H N 1.649 120.604 119.070 -0.191 0.000 3.524 87 H HA -0.035 4.463 4.556 -0.097 0.000 0.242 87 H C 0.864 176.145 175.328 -0.078 0.000 1.328 87 H CA 0.053 56.033 56.048 -0.114 0.000 1.534 87 H CB -1.936 27.768 29.762 -0.097 0.000 1.689 87 H HN -0.115 7.604 8.280 -0.794 0.085 0.537 88 T N 1.352 115.919 114.554 0.021 0.000 2.852 88 T HA -0.026 4.323 4.350 -0.003 0.000 0.256 88 T C 1.548 176.258 174.700 0.015 0.000 1.038 88 T CA 2.012 64.114 62.100 0.003 0.000 1.141 88 T CB 0.485 69.342 68.868 -0.018 0.000 0.869 88 T HN -0.304 7.924 8.240 0.004 0.014 0.439 89 G N 2.509 111.321 108.800 0.020 0.000 3.939 89 G HA2 0.166 4.130 3.960 0.007 0.000 0.268 89 G HA3 0.166 4.132 3.960 0.009 0.000 0.268 89 G C -1.473 173.435 174.900 0.013 0.000 1.172 89 G CA -1.024 44.084 45.100 0.013 0.000 1.614 89 G HN 0.245 8.549 8.290 0.024 0.000 0.639 90 D N 0.874 121.283 120.400 0.015 0.000 2.441 90 D HA -0.136 4.491 4.640 -0.022 0.000 0.243 90 D C -0.198 176.095 176.300 -0.012 0.000 1.257 90 D CA -0.668 53.328 54.000 -0.008 0.000 1.027 90 D CB -1.243 39.552 40.800 -0.009 0.000 1.084 90 D HN -0.587 7.725 8.370 0.023 0.072 0.514 91 S N 3.061 118.754 115.700 -0.013 0.000 2.466 91 S HA 0.007 4.473 4.470 -0.006 0.000 0.286 91 S C -0.294 174.298 174.600 -0.014 0.000 1.221 91 S CA 0.772 58.966 58.200 -0.010 0.000 1.091 91 S CB 0.344 63.540 63.200 -0.008 0.000 0.956 91 S HN -0.146 8.138 8.310 -0.013 0.019 0.501 92 G N 5.259 114.053 108.800 -0.010 0.000 2.753 92 G HA2 0.243 4.197 3.960 -0.010 0.000 0.303 92 G HA3 0.243 4.196 3.960 -0.012 0.000 0.303 92 G C -3.119 171.778 174.900 -0.005 0.000 1.242 92 G CA -0.104 44.991 45.100 -0.009 0.000 0.810 92 G HN 0.004 8.290 8.290 -0.007 0.000 0.515 93 P HA 0.625 5.044 4.420 -0.001 0.000 0.272 93 P C -1.709 175.591 177.300 0.000 0.000 1.223 93 P CA -0.032 63.067 63.100 -0.001 0.000 0.784 93 P CB 1.837 33.537 31.700 0.000 0.000 0.923 94 S N 0.553 116.253 115.700 0.001 0.000 2.561 94 S HA 0.404 4.875 4.470 0.002 0.000 0.292 94 S C -1.491 173.110 174.600 0.001 0.000 1.107 94 S CA -0.329 57.872 58.200 0.001 0.000 0.969 94 S CB 0.148 63.348 63.200 0.001 0.000 1.150 94 S HN 0.077 8.388 8.310 0.001 0.000 0.451 95 S N 2.521 118.222 115.700 0.002 0.000 2.722 95 S HA 0.966 5.437 4.470 0.002 0.000 0.292 95 S C 0.182 174.783 174.600 0.002 0.000 1.135 95 S CA 0.085 58.286 58.200 0.002 0.000 1.003 95 S CB 1.024 64.225 63.200 0.002 0.000 1.067 95 S HN 0.585 8.897 8.310 0.003 0.000 0.546 96 G N 0.000 108.801 108.800 0.002 0.000 5.446 96 G HA2 0.000 nan 3.960 nan 0.000 0.244 96 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 96 G CA 0.000 45.101 45.100 0.002 0.000 0.502 96 G HN 0.000 8.291 8.290 0.002 0.000 0.925