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 2dlo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEGC YVATLEKCAT CSQPILDRIL RAMGKAYHPG CFTCVVCHRG DATA SEQUENCE LDGIPFTVDA TSQIHCIEDF HRKFASGPSS G 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.900 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 2.086 117.786 115.700 -0.001 0.000 2.525 2 S HA 0.248 4.718 4.470 -0.000 0.000 0.290 2 S C -0.272 174.328 174.600 -0.000 0.000 1.152 2 S CA -0.564 57.635 58.200 -0.000 0.000 1.072 2 S CB 1.494 64.694 63.200 -0.000 0.000 1.027 2 S HN -0.053 8.257 8.310 -0.001 0.000 0.500 3 S N 3.814 119.514 115.700 -0.000 0.000 2.733 3 S HA 0.207 4.677 4.470 -0.000 0.000 0.294 3 S C -1.128 173.473 174.600 0.000 0.000 1.149 3 S CA 0.615 58.815 58.200 -0.000 0.000 1.034 3 S CB 0.541 63.740 63.200 -0.000 0.000 1.015 3 S HN 0.283 8.593 8.310 0.000 0.000 0.486 4 G N 3.871 112.671 108.800 0.000 0.000 2.682 4 G HA2 0.021 3.982 3.960 0.001 0.000 0.300 4 G HA3 0.021 3.982 3.960 0.001 0.000 0.300 4 G C -1.871 173.029 174.900 0.001 0.000 1.396 4 G CA 0.452 45.553 45.100 0.001 0.000 1.104 4 G HN 0.057 8.347 8.290 0.000 0.000 0.587 5 S N 2.179 117.879 115.700 0.001 0.000 2.599 5 S HA 0.100 4.570 4.470 0.001 0.000 0.269 5 S C -0.297 174.304 174.600 0.000 0.000 1.135 5 S CA -0.266 57.934 58.200 0.001 0.000 1.027 5 S CB 1.082 64.282 63.200 0.001 0.000 1.129 5 S HN -0.033 8.277 8.310 0.000 0.000 0.458 6 S N 4.480 120.180 115.700 0.001 0.000 2.624 6 S HA 0.177 4.646 4.470 -0.002 0.000 0.263 6 S C 0.005 174.603 174.600 -0.003 0.000 1.287 6 S CA -0.496 57.703 58.200 -0.001 0.000 0.990 6 S CB 0.909 64.110 63.200 0.001 0.000 0.950 6 S HN 0.130 8.441 8.310 0.002 0.000 0.561 7 G N 1.135 109.931 108.800 -0.008 0.000 2.866 7 G HA2 0.139 4.093 3.960 -0.010 0.000 0.318 7 G HA3 0.139 4.089 3.960 -0.018 0.000 0.318 7 G C -1.088 173.799 174.900 -0.022 0.000 1.336 7 G CA -0.415 44.677 45.100 -0.014 0.000 1.067 7 G HN 0.123 8.408 8.290 -0.008 0.000 0.515 8 E N 4.386 124.577 120.200 -0.015 0.000 1.800 8 E HA -0.173 4.173 4.350 -0.006 0.000 0.262 8 E C -0.615 175.946 176.600 -0.065 0.000 1.219 8 E CA 0.140 56.532 56.400 -0.013 0.000 1.051 8 E CB -0.695 29.016 29.700 0.018 0.000 1.074 8 E HN 0.486 8.842 8.360 -0.007 0.000 0.433 9 G N 3.816 112.553 108.800 -0.105 0.000 3.298 9 G HA2 0.216 3.957 3.960 -0.366 0.000 0.303 9 G HA3 0.216 4.067 3.960 -0.181 0.000 0.303 9 G C -0.578 174.201 174.900 -0.203 0.000 1.668 9 G CA 0.179 45.148 45.100 -0.218 0.000 0.733 9 G HN 0.170 8.393 8.290 -0.070 0.025 0.453 10 C N 0.829 119.999 119.300 -0.218 0.000 2.374 10 C HA 0.155 4.560 4.460 -0.091 0.000 0.412 10 C C 0.846 175.779 174.990 -0.094 0.000 1.421 10 C CA -0.304 58.652 59.018 -0.103 0.000 2.484 10 C CB 1.189 28.925 27.740 -0.006 0.000 2.598 10 C HN 0.134 8.202 8.230 -0.270 0.000 0.584 11 Y N 2.480 122.778 120.300 -0.003 0.000 2.426 11 Y HA -0.081 4.467 4.550 -0.005 0.000 0.344 11 Y C -1.038 174.859 175.900 -0.005 0.000 1.256 11 Y CA -0.259 57.838 58.100 -0.004 0.000 1.451 11 Y CB 0.055 38.514 38.460 -0.002 0.000 1.342 11 Y HN -0.385 7.871 8.280 -0.041 0.000 0.600 12 V N -1.408 118.642 119.914 0.226 0.000 2.733 12 V HA 0.229 4.395 4.120 0.076 0.000 0.306 12 V C -1.787 174.404 176.094 0.162 0.000 1.084 12 V CA -1.130 61.246 62.300 0.126 0.000 0.905 12 V CB 2.718 34.556 31.823 0.026 0.000 1.010 12 V HN 0.061 8.403 8.190 0.254 0.000 0.424 13 A N 6.287 129.197 122.820 0.150 0.000 2.431 13 A HA 0.306 4.674 4.320 0.079 0.000 0.318 13 A C -0.211 177.407 177.584 0.058 0.000 1.330 13 A CA -0.620 51.476 52.037 0.099 0.000 0.804 13 A CB 0.326 19.390 19.000 0.107 0.000 1.135 13 A HN -0.115 8.122 8.150 0.145 0.000 0.483 14 T N -0.011 114.565 114.554 0.036 0.000 3.538 14 T HA -0.412 3.947 4.350 0.014 0.000 0.385 14 T C -1.068 173.643 174.700 0.018 0.000 0.766 14 T CA 0.905 63.018 62.100 0.021 0.000 1.906 14 T CB -0.511 68.368 68.868 0.017 0.000 1.760 14 T HN 0.079 8.340 8.240 0.036 0.000 0.678 15 L N -6.147 115.085 121.223 0.016 0.000 2.422 15 L HA 0.313 4.656 4.340 0.005 0.000 0.264 15 L C -1.573 175.285 176.870 -0.020 0.000 0.984 15 L CA -1.553 53.291 54.840 0.006 0.000 0.819 15 L CB 2.254 44.327 42.059 0.023 0.000 1.330 15 L HN -0.680 7.554 8.230 0.018 0.007 0.410 16 E N 0.443 120.620 120.200 -0.038 0.000 2.319 16 E HA 0.115 4.421 4.350 -0.073 0.000 0.268 16 E C -0.712 175.822 176.600 -0.111 0.000 1.050 16 E CA -0.703 55.651 56.400 -0.077 0.000 0.878 16 E CB 1.430 31.077 29.700 -0.089 0.000 1.066 16 E HN 0.178 8.522 8.360 -0.026 0.000 0.406 17 K N 1.386 121.695 120.400 -0.151 0.000 2.213 17 K HA 0.234 4.600 4.320 -0.160 -0.141 0.270 17 K C -0.383 176.042 176.600 -0.292 0.000 1.002 17 K CA -1.129 55.048 56.287 -0.183 0.000 0.868 17 K CB 1.442 33.855 32.500 -0.144 0.000 1.093 17 K HN 0.180 8.342 8.250 -0.146 0.000 0.454 18 C N 6.988 126.058 119.300 -0.384 0.000 2.523 18 C HA -0.187 4.121 4.460 -0.559 -0.184 0.406 18 C C 0.825 175.600 174.990 -0.360 0.000 1.449 18 C CA -0.054 58.664 59.018 -0.500 0.000 1.588 18 C CB 0.379 27.675 27.740 -0.740 0.000 2.514 18 C HN 0.511 8.429 8.230 -0.361 0.095 0.606 19 A N 8.562 131.059 122.820 -0.539 0.000 2.310 19 A HA 0.079 4.258 4.320 -0.234 0.000 0.230 19 A C -0.298 177.281 177.584 -0.008 0.000 1.294 19 A CA 0.892 52.721 52.037 -0.346 0.000 0.898 19 A CB -0.348 18.296 19.000 -0.594 0.000 0.917 19 A HN 0.379 7.972 8.150 -0.929 0.000 0.491 20 T N -0.041 114.532 114.554 0.031 0.000 3.182 20 T HA 0.110 4.536 4.350 0.127 0.000 0.244 20 T C 0.803 175.536 174.700 0.056 0.000 0.981 20 T CA 1.479 63.645 62.100 0.111 0.000 1.182 20 T CB 1.298 70.277 68.868 0.185 0.000 1.043 20 T HN -0.164 7.909 8.240 -0.067 0.126 0.424 21 C N -0.178 119.151 119.300 0.048 0.000 2.926 21 C HA 0.444 4.929 4.460 0.042 0.000 0.272 21 C C 0.066 175.064 174.990 0.015 0.000 1.249 21 C CA -2.125 56.923 59.018 0.050 0.000 1.691 21 C CB 1.512 29.314 27.740 0.103 0.000 1.983 21 C HN -0.488 7.764 8.230 0.038 0.000 0.615 22 S N 0.516 116.198 115.700 -0.029 0.000 3.884 22 S HA -0.358 4.201 4.470 -0.090 -0.143 0.374 22 S C -1.340 173.235 174.600 -0.042 0.000 0.971 22 S CA 1.394 59.562 58.200 -0.054 0.000 1.152 22 S CB -1.889 61.289 63.200 -0.036 0.000 0.877 22 S HN -0.145 8.086 8.310 -0.051 0.048 0.491 23 Q N -1.477 118.303 119.800 -0.034 0.000 2.394 23 Q HA 0.437 4.766 4.340 -0.018 0.000 0.273 23 Q C -2.800 173.195 176.000 -0.010 0.000 1.089 23 Q CA -3.202 52.611 55.803 0.017 0.000 0.812 23 Q CB 2.940 31.767 28.738 0.148 0.000 1.353 23 Q HN -0.342 7.881 8.270 -0.078 0.000 0.438 24 P HA 0.006 4.505 4.420 -0.059 -0.114 0.270 24 P C -1.026 176.323 177.300 0.082 0.000 1.242 24 P CA -0.073 63.014 63.100 -0.022 0.000 0.768 24 P CB 0.002 31.657 31.700 -0.076 0.000 0.820 25 I N 4.122 124.738 120.570 0.077 0.000 2.556 25 I HA -0.271 4.140 4.170 0.401 0.000 0.284 25 I C -0.247 175.930 176.117 0.100 0.000 1.114 25 I CA 1.085 62.491 61.300 0.177 0.000 1.418 25 I CB 0.078 38.132 38.000 0.090 0.000 1.394 25 I HN 0.266 8.467 8.210 -0.016 0.000 0.552 26 L N 3.495 124.775 121.223 0.095 0.000 2.713 26 L HA 0.016 4.388 4.340 0.054 0.000 0.223 26 L C 1.265 178.161 176.870 0.042 0.000 1.040 26 L CA 0.481 55.356 54.840 0.057 0.000 0.894 26 L CB 0.706 42.795 42.059 0.050 0.000 1.361 26 L HN 0.264 8.562 8.230 0.114 0.000 0.490 27 D N -0.615 119.805 120.400 0.033 0.000 2.083 27 D HA -0.138 4.510 4.640 0.014 0.000 0.199 27 D C -0.059 176.260 176.300 0.031 0.000 0.980 27 D CA 1.794 55.804 54.000 0.018 0.000 0.851 27 D CB 0.179 40.974 40.800 -0.009 0.000 0.997 27 D HN -0.054 8.335 8.370 0.032 0.000 0.449 28 R N -1.725 118.805 120.500 0.050 0.000 2.651 28 R HA 0.172 4.535 4.340 0.038 0.000 0.278 28 R C -2.222 174.127 176.300 0.082 0.000 1.010 28 R CA -0.330 55.801 56.100 0.052 0.000 0.896 28 R CB 2.090 32.412 30.300 0.038 0.000 1.211 28 R HN -0.090 8.218 8.270 0.063 0.000 0.456 29 I N 2.663 123.264 120.570 0.052 0.000 2.330 29 I HA 0.086 4.293 4.170 0.063 0.000 0.289 29 I C -1.178 174.953 176.117 0.023 0.000 1.001 29 I CA -0.876 60.449 61.300 0.041 0.000 1.193 29 I CB 1.381 39.390 38.000 0.015 0.000 1.345 29 I HN 0.265 8.496 8.210 0.035 0.000 0.461 30 L N 8.664 129.902 121.223 0.025 0.000 2.262 30 L HA 0.404 4.729 4.340 -0.025 0.000 0.288 30 L C -1.632 175.219 176.870 -0.031 0.000 1.035 30 L CA -1.146 53.682 54.840 -0.019 0.000 0.820 30 L CB 1.903 43.936 42.059 -0.043 0.000 1.204 30 L HN 0.479 8.738 8.230 0.049 0.000 0.424 31 R N 6.552 127.028 120.500 -0.040 0.000 2.316 31 R HA 0.202 4.707 4.340 0.034 -0.145 0.314 31 R C -0.618 175.627 176.300 -0.091 0.000 1.069 31 R CA 0.170 56.258 56.100 -0.020 0.000 0.959 31 R CB 0.157 30.450 30.300 -0.012 0.000 0.987 31 R HN 0.492 8.738 8.270 -0.039 0.000 0.446 32 A N 6.560 129.340 122.820 -0.067 0.000 2.488 32 A HA 0.301 4.558 4.320 -0.105 0.000 0.295 32 A C -1.470 176.127 177.584 0.020 0.000 1.045 32 A CA -0.063 51.854 52.037 -0.200 0.000 0.703 32 A CB 1.964 20.383 19.000 -0.968 0.000 1.271 32 A HN 0.623 8.836 8.150 0.105 0.000 0.400 33 M N -0.453 119.213 119.600 0.111 0.000 2.751 33 M HA -0.316 4.226 4.480 0.104 0.000 0.199 33 M C 0.125 176.506 176.300 0.135 0.000 0.550 33 M CA 1.091 56.477 55.300 0.144 0.000 0.640 33 M CB -2.375 30.346 32.600 0.201 0.000 2.351 33 M HN 0.695 9.051 8.290 0.111 0.000 0.613 34 G N -3.339 105.521 108.800 0.100 0.000 2.363 34 G HA2 -0.417 3.572 3.960 0.048 0.000 0.238 34 G HA3 -0.417 3.585 3.960 0.069 0.000 0.238 34 G C -0.576 174.385 174.900 0.102 0.000 1.062 34 G CA -0.023 45.125 45.100 0.079 0.000 0.629 34 G HN 0.156 8.458 8.290 0.075 0.033 0.514 35 K N 1.547 122.072 120.400 0.209 0.000 2.179 35 K HA 0.241 4.576 4.320 0.025 0.000 0.238 35 K C -1.652 175.033 176.600 0.141 0.000 1.033 35 K CA -1.211 55.164 56.287 0.146 0.000 0.926 35 K CB 1.747 34.322 32.500 0.124 0.000 1.151 35 K HN -0.500 7.807 8.250 0.292 0.118 0.492 36 A N -1.550 121.153 122.820 -0.195 0.000 2.318 36 A HA 0.503 4.986 4.320 0.060 -0.127 0.324 36 A C -1.677 175.647 177.584 -0.433 0.000 1.170 36 A CA -1.308 50.641 52.037 -0.148 0.000 0.810 36 A CB 1.957 20.873 19.000 -0.140 0.000 1.198 36 A HN 0.346 8.293 8.150 -0.339 0.000 0.484 37 Y N 0.787 121.015 120.300 -0.121 0.000 2.609 37 Y HA 0.259 4.695 4.550 -0.190 0.000 0.342 37 Y C -0.667 175.181 175.900 -0.086 0.000 1.058 37 Y CA -1.604 56.426 58.100 -0.116 0.000 1.055 37 Y CB 4.077 42.550 38.460 0.023 0.000 1.292 37 Y HN 0.688 9.101 8.280 0.223 0.000 0.476 38 H N 1.535 120.710 119.070 0.174 0.000 2.690 38 H HA 0.293 4.885 4.556 0.059 0.000 0.365 38 H C 0.092 175.476 175.328 0.094 0.000 1.142 38 H CA -1.863 54.243 56.048 0.096 0.000 1.417 38 H CB 0.372 30.179 29.762 0.076 0.000 1.446 38 H HN -0.141 8.175 8.280 0.060 0.000 0.599 39 P HA -0.039 4.426 4.420 0.075 0.000 0.239 39 P C -0.865 176.496 177.300 0.102 0.000 1.184 39 P CA 0.604 63.767 63.100 0.104 0.000 0.760 39 P CB 0.062 31.800 31.700 0.064 0.000 0.884 40 G N -1.688 107.191 108.800 0.132 0.000 2.649 40 G HA2 0.138 4.143 3.960 0.075 0.000 0.199 40 G HA3 0.138 4.133 3.960 0.060 0.000 0.199 40 G C -0.246 174.724 174.900 0.117 0.000 1.085 40 G CA -0.478 44.678 45.100 0.094 0.000 0.804 40 G HN 0.116 8.407 8.290 0.193 0.115 0.671 41 C N 0.350 119.763 119.300 0.187 0.000 2.466 41 C HA -0.164 4.369 4.460 0.122 0.000 0.278 41 C C 0.338 175.411 174.990 0.139 0.000 1.288 41 C CA 1.568 60.692 59.018 0.177 0.000 1.722 41 C CB -0.975 26.918 27.740 0.255 0.000 2.017 41 C HN 0.060 8.349 8.230 0.251 0.093 0.488 42 F N 2.675 122.620 119.950 -0.008 0.000 2.519 42 F HA -0.222 4.193 4.527 -0.187 0.000 0.381 42 F C -1.535 174.174 175.800 -0.153 0.000 1.076 42 F CA 1.752 59.665 58.000 -0.144 0.000 1.095 42 F CB -0.085 38.788 39.000 -0.211 0.000 1.046 42 F HN -0.742 7.761 8.300 0.338 0.000 0.559 43 T N 2.628 116.928 114.554 -0.424 0.000 2.821 43 T HA 0.235 4.569 4.350 -0.265 -0.143 0.306 43 T C -1.461 172.992 174.700 -0.412 0.000 1.313 43 T CA -2.064 59.852 62.100 -0.307 0.000 1.012 43 T CB 2.730 71.536 68.868 -0.104 0.000 1.298 43 T HN -0.553 7.353 8.240 -0.557 0.000 0.502 44 C N 1.740 120.854 119.300 -0.309 0.000 2.745 44 C HA 0.165 4.541 4.460 -0.406 -0.159 0.387 44 C C 1.893 176.648 174.990 -0.391 0.000 1.312 44 C CA -0.873 57.944 59.018 -0.336 0.000 2.204 44 C CB 1.577 29.186 27.740 -0.220 0.000 2.686 44 C HN 0.001 8.166 8.230 -0.216 -0.066 0.705 45 V N 1.819 121.456 119.914 -0.461 0.000 3.307 45 V HA 0.113 4.013 4.120 -0.366 0.000 0.253 45 V C -0.295 175.419 176.094 -0.634 0.000 1.149 45 V CA 2.783 64.806 62.300 -0.463 0.000 1.112 45 V CB -0.093 31.497 31.823 -0.387 0.000 0.777 45 V HN 0.108 8.020 8.190 -0.462 0.000 0.464 46 V N 1.193 120.848 119.914 -0.430 0.000 2.423 46 V HA -0.223 3.791 4.120 -0.178 0.000 0.233 46 V C 0.921 176.794 176.094 -0.369 0.000 1.067 46 V CA 3.411 65.555 62.300 -0.260 0.000 1.073 46 V CB 1.078 32.921 31.823 0.033 0.000 0.715 46 V HN -0.659 7.358 8.190 -0.289 0.000 0.485 47 C N -4.220 114.963 119.300 -0.196 0.000 2.468 47 C HA -0.077 4.431 4.460 0.080 0.000 0.277 47 C C -0.118 174.908 174.990 0.060 0.000 1.400 47 C CA 0.567 59.574 59.018 -0.018 0.000 1.770 47 C CB -0.301 27.443 27.740 0.008 0.000 1.905 47 C HN -0.549 7.751 8.230 -0.139 -0.153 0.519 48 H N -2.553 116.500 119.070 -0.029 0.000 2.819 48 H HA -0.354 4.323 4.556 -0.084 -0.171 0.323 48 H C -1.525 173.775 175.328 -0.046 0.000 1.243 48 H CA 0.901 56.917 56.048 -0.052 0.000 1.163 48 H CB -2.868 26.872 29.762 -0.037 0.000 1.493 48 H HN 0.159 8.157 8.280 -0.419 0.031 0.434 49 R N -0.889 119.612 120.500 0.001 0.000 2.732 49 R HA 0.296 4.652 4.340 0.027 0.000 0.278 49 R C -0.852 175.431 176.300 -0.028 0.000 0.976 49 R CA -1.660 54.442 56.100 0.002 0.000 0.963 49 R CB 2.119 32.422 30.300 0.005 0.000 1.150 49 R HN -0.860 7.374 8.270 -0.059 0.000 0.478 50 G N 1.251 110.050 108.800 -0.002 0.000 2.335 50 G HA2 -0.060 4.044 3.960 -0.003 0.000 0.268 50 G HA3 -0.060 3.913 3.960 0.022 0.000 0.268 50 G C -0.468 174.438 174.900 0.011 0.000 1.228 50 G CA 0.012 45.116 45.100 0.006 0.000 0.968 50 G HN 0.476 8.773 8.290 0.011 0.000 0.459 51 L N 3.051 124.280 121.223 0.009 0.000 2.783 51 L HA 0.153 4.517 4.340 0.039 0.000 0.236 51 L C -0.510 176.432 176.870 0.120 0.000 1.225 51 L CA -1.038 53.826 54.840 0.041 0.000 1.026 51 L CB -0.700 41.297 42.059 -0.102 0.000 1.314 51 L HN -0.499 7.725 8.230 -0.011 0.000 0.489 52 D N -0.546 119.909 120.400 0.091 0.000 2.551 52 D HA -0.035 4.619 4.640 0.024 0.000 0.223 52 D C -0.026 176.298 176.300 0.041 0.000 1.144 52 D CA 0.143 54.175 54.000 0.053 0.000 1.025 52 D CB -2.106 38.722 40.800 0.046 0.000 1.085 52 D HN -0.178 8.138 8.370 0.073 0.098 0.506 53 G N 2.793 111.625 108.800 0.052 0.000 2.148 53 G HA2 -0.132 3.852 3.960 0.040 0.000 0.120 53 G HA3 -0.132 3.851 3.960 0.038 0.000 0.120 53 G C -1.124 173.817 174.900 0.069 0.000 1.034 53 G CA -0.226 44.904 45.100 0.049 0.000 0.710 53 G HN -0.111 8.187 8.290 0.069 0.034 0.495 54 I N -3.026 117.610 120.570 0.110 0.000 2.994 54 I HA 0.419 4.642 4.170 0.088 0.000 0.306 54 I C -2.817 173.428 176.117 0.212 0.000 1.195 54 I CA -3.129 58.244 61.300 0.122 0.000 1.001 54 I CB 1.269 39.328 38.000 0.098 0.000 1.244 54 I HN -0.749 7.542 8.210 0.135 0.000 0.437 55 P HA 0.121 4.580 4.420 0.066 0.000 0.271 55 P C -1.794 175.627 177.300 0.203 0.000 1.218 55 P CA -0.195 62.970 63.100 0.107 0.000 0.780 55 P CB 0.482 32.189 31.700 0.011 0.000 0.901 56 F N -3.524 116.392 119.950 -0.056 0.000 2.831 56 F HA 0.249 4.705 4.527 -0.118 0.000 0.318 56 F C -2.208 173.484 175.800 -0.179 0.000 1.174 56 F CA -1.262 56.678 58.000 -0.098 0.000 0.918 56 F CB 2.302 41.274 39.000 -0.047 0.000 1.364 56 F HN -0.299 7.779 8.300 -0.370 0.000 0.475 57 T N 1.781 116.253 114.554 -0.136 0.000 2.956 57 T HA 0.356 4.428 4.350 -0.463 0.000 0.312 57 T C -1.494 173.105 174.700 -0.169 0.000 1.151 57 T CA -0.891 60.972 62.100 -0.394 0.000 1.024 57 T CB 2.316 70.651 68.868 -0.887 0.000 1.140 57 T HN -0.117 8.179 8.240 0.095 0.000 0.473 58 V N 0.868 120.694 119.914 -0.146 0.000 3.284 58 V HA 0.343 4.499 4.120 0.059 0.000 0.309 58 V C -1.760 174.307 176.094 -0.045 0.000 1.190 58 V CA -3.321 58.972 62.300 -0.012 0.000 1.038 58 V CB 1.844 33.696 31.823 0.048 0.000 1.198 58 V HN 0.120 8.178 8.190 -0.221 0.000 0.465 59 D N -1.631 118.812 120.400 0.072 0.000 2.752 59 D HA 0.076 4.731 4.640 0.025 0.000 0.313 59 D C 0.932 177.299 176.300 0.112 0.000 1.225 59 D CA -1.348 52.714 54.000 0.105 0.000 0.976 59 D CB 2.498 43.472 40.800 0.289 0.000 1.443 59 D HN -0.456 7.975 8.370 0.101 0.000 0.515 60 A N 0.254 123.147 122.820 0.122 0.000 1.948 60 A HA -0.142 4.221 4.320 0.072 0.000 0.220 60 A C 0.921 178.563 177.584 0.097 0.000 1.177 60 A CA 2.687 54.781 52.037 0.096 0.000 0.636 60 A CB -0.355 18.702 19.000 0.095 0.000 0.815 60 A HN 0.531 8.768 8.150 0.144 0.000 0.449 61 T N -3.668 110.964 114.554 0.130 0.000 3.051 61 T HA -0.222 4.181 4.350 0.088 0.000 0.269 61 T C 1.042 175.795 174.700 0.088 0.000 1.127 61 T CA 0.410 62.578 62.100 0.112 0.000 1.107 61 T CB 0.596 69.550 68.868 0.144 0.000 0.898 61 T HN -0.344 7.985 8.240 0.173 0.014 0.517 62 S N 0.952 116.705 115.700 0.088 0.000 3.748 62 S HA -0.391 4.171 4.470 0.059 -0.056 0.329 62 S C -1.132 173.474 174.600 0.010 0.000 1.104 62 S CA 1.566 59.800 58.200 0.056 0.000 0.954 62 S CB -1.070 62.162 63.200 0.053 0.000 0.910 62 S HN 0.003 8.165 8.310 0.108 0.213 0.494 63 Q N 0.509 120.317 119.800 0.012 0.000 2.626 63 Q HA 0.224 4.456 4.340 -0.178 0.000 0.239 63 Q C -1.359 174.432 176.000 -0.348 0.000 1.101 63 Q CA -1.853 53.853 55.803 -0.161 0.000 0.918 63 Q CB 0.364 29.040 28.738 -0.103 0.000 1.151 63 Q HN -0.491 7.828 8.270 0.102 0.012 0.531 64 I N 3.044 123.442 120.570 -0.286 0.000 3.192 64 I HA -0.500 3.644 4.170 -0.043 0.000 0.314 64 I C -0.875 175.029 176.117 -0.355 0.000 1.243 64 I CA 1.666 62.810 61.300 -0.260 0.000 1.404 64 I CB -0.648 37.046 38.000 -0.511 0.000 1.374 64 I HN 0.202 8.262 8.210 -0.249 0.000 0.522 65 H N 7.514 126.602 119.070 0.029 0.000 2.587 65 H HA 0.456 5.013 4.556 0.002 0.000 0.325 65 H C 0.355 175.727 175.328 0.073 0.000 1.012 65 H CA -1.839 54.252 56.048 0.073 0.000 1.213 65 H CB 1.545 31.461 29.762 0.258 0.000 1.431 65 H HN 0.349 8.704 8.280 0.125 0.000 0.492 66 C N 3.351 122.728 119.300 0.128 0.000 2.563 66 C HA -0.153 4.375 4.460 0.113 0.000 0.411 66 C C 1.339 176.381 174.990 0.087 0.000 1.386 66 C CA -0.278 58.797 59.018 0.093 0.000 1.703 66 C CB -0.469 27.297 27.740 0.045 0.000 2.596 66 C HN 0.032 8.302 8.230 0.066 0.000 0.605 67 I N 3.448 124.015 120.570 -0.004 0.000 2.130 67 I HA -0.579 3.427 4.170 -0.273 0.000 0.241 67 I C 1.927 177.907 176.117 -0.229 0.000 1.023 67 I CA 3.565 64.740 61.300 -0.209 0.000 1.293 67 I CB -1.161 36.718 38.000 -0.201 0.000 1.001 67 I HN 0.234 8.462 8.210 0.030 0.000 0.407 68 E N -1.131 119.042 120.200 -0.044 0.000 2.026 68 E HA -0.487 3.920 4.350 0.095 0.000 0.206 68 E C 2.391 179.044 176.600 0.088 0.000 1.028 68 E CA 3.355 59.784 56.400 0.049 0.000 0.845 68 E CB -0.508 29.229 29.700 0.060 0.000 0.772 68 E HN 0.130 8.482 8.360 -0.012 0.000 0.462 69 D N -0.684 119.775 120.400 0.097 0.000 2.106 69 D HA -0.313 4.371 4.640 0.073 0.000 0.191 69 D C 2.165 178.556 176.300 0.152 0.000 0.997 69 D CA 3.115 57.182 54.000 0.111 0.000 0.834 69 D CB -0.379 40.504 40.800 0.139 0.000 0.956 69 D HN -0.766 7.655 8.370 0.085 0.000 0.448 70 F N 0.772 120.772 119.950 0.083 0.000 2.154 70 F HA -0.514 4.231 4.527 0.364 0.000 0.301 70 F C 1.557 177.520 175.800 0.271 0.000 1.087 70 F CA 3.632 61.751 58.000 0.198 0.000 1.274 70 F CB 0.058 39.083 39.000 0.043 0.000 1.009 70 F HN 0.322 8.711 8.300 0.324 0.106 0.485 71 H N -3.314 115.790 119.070 0.056 0.000 2.502 71 H HA -0.099 4.314 4.556 -0.240 0.000 0.283 71 H C 1.067 176.348 175.328 -0.078 0.000 1.015 71 H CA 1.427 57.436 56.048 -0.066 0.000 1.298 71 H CB 0.216 30.018 29.762 0.065 0.000 1.411 71 H HN 0.190 8.349 8.280 0.165 0.220 0.556 72 R N -4.193 116.352 120.500 0.074 0.000 2.265 72 R HA -0.010 4.335 4.340 0.009 0.000 0.194 72 R C 0.546 176.809 176.300 -0.062 0.000 0.931 72 R CA 0.449 56.555 56.100 0.010 0.000 1.032 72 R CB 0.675 30.990 30.300 0.024 0.000 0.980 72 R HN -0.141 7.998 8.270 0.097 0.189 0.497 73 K N -0.377 119.960 120.400 -0.106 0.000 2.161 73 K HA -0.014 4.178 4.320 -0.213 0.000 0.205 73 K C 1.880 178.271 176.600 -0.348 0.000 1.035 73 K CA 2.477 58.616 56.287 -0.247 0.000 0.970 73 K CB 0.666 32.954 32.500 -0.354 0.000 0.866 73 K HN 0.122 8.147 8.250 -0.056 0.191 0.461 74 F N -1.211 118.513 119.950 -0.377 0.000 2.234 74 F HA -0.195 4.175 4.527 -0.261 0.000 0.296 74 F C 1.268 176.877 175.800 -0.318 0.000 1.089 74 F CA 2.790 60.545 58.000 -0.408 0.000 1.343 74 F CB 0.622 39.157 39.000 -0.774 0.000 1.040 74 F HN -0.330 7.797 8.300 -0.119 0.102 0.498 75 A N -2.576 120.159 122.820 -0.141 0.000 3.260 75 A HA 0.126 4.395 4.320 -0.086 0.000 0.268 75 A C -1.885 175.652 177.584 -0.077 0.000 1.491 75 A CA -1.004 50.971 52.037 -0.104 0.000 1.181 75 A CB -2.011 16.917 19.000 -0.119 0.000 1.137 75 A HN -0.495 7.546 8.150 -0.182 0.000 0.642 76 S N 0.112 115.763 115.700 -0.082 0.000 2.537 76 S HA 0.051 4.487 4.470 -0.057 0.000 0.246 76 S C -0.187 174.379 174.600 -0.056 0.000 1.036 76 S CA -0.341 57.817 58.200 -0.070 0.000 1.041 76 S CB -0.323 62.824 63.200 -0.089 0.000 0.799 76 S HN -0.705 7.474 8.310 -0.093 0.075 0.456 77 G N 1.960 110.731 108.800 -0.049 0.000 2.396 77 G HA2 -0.205 3.734 3.960 -0.034 0.000 0.254 77 G HA3 -0.205 3.733 3.960 -0.037 0.000 0.254 77 G C -3.014 171.866 174.900 -0.034 0.000 1.248 77 G CA -0.662 44.415 45.100 -0.038 0.000 1.033 77 G HN -0.389 7.788 8.290 -0.052 0.082 0.502 78 P HA 0.032 4.442 4.420 -0.016 0.000 0.270 78 P C -1.039 176.249 177.300 -0.021 0.000 1.242 78 P CA 0.049 63.137 63.100 -0.020 0.000 0.768 78 P CB -0.040 31.650 31.700 -0.017 0.000 0.820 79 S N 3.563 119.254 115.700 -0.015 0.000 2.595 79 S HA 0.323 4.781 4.470 -0.020 0.000 0.281 79 S C -1.288 173.313 174.600 0.002 0.000 1.117 79 S CA -0.116 58.075 58.200 -0.014 0.000 0.873 79 S CB 1.452 64.638 63.200 -0.024 0.000 1.108 79 S HN 0.091 8.395 8.310 -0.010 0.000 0.477 80 S N 0.827 116.529 115.700 0.003 0.000 2.542 80 S HA 0.706 5.190 4.470 0.023 0.000 0.276 80 S C -0.770 173.839 174.600 0.015 0.000 1.148 80 S CA -0.548 57.660 58.200 0.013 0.000 0.886 80 S CB 2.108 65.313 63.200 0.008 0.000 1.109 80 S HN 0.650 8.957 8.310 -0.005 0.000 0.458 81 G N 0.000 108.815 108.800 0.026 0.000 0.000 81 G HA2 0.000 nan 3.960 nan 0.000 0.000 81 G HA3 0.000 3.973 3.960 0.022 0.000 0.000 81 G CA 0.000 45.116 45.100 0.026 0.000 0.000 81 G HN 0.000 8.309 8.290 0.032 0.000 0.000