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 2d90_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRVV VIKKGSNGYG FYLRAGPEQK GQIIKDIEPG SPAEAAGLKN DATA SEQUENCE NDLVVAVNGK SVEALDHDGV VEMIRKGGDQ TTLLVLDKEA ESIYSLSGPS DATA SEQUENCE SG 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 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 S N 0.927 116.624 115.700 -0.004 0.000 2.380 2 S HA -0.263 4.205 4.470 -0.005 0.000 0.229 2 S C 0.776 175.372 174.600 -0.006 0.000 1.050 2 S CA 1.348 59.545 58.200 -0.005 0.000 1.100 2 S CB 0.349 63.547 63.200 -0.004 0.000 0.984 2 S HN 0.041 8.348 8.310 -0.004 0.000 0.434 3 S N 2.607 118.303 115.700 -0.007 0.000 2.474 3 S HA 0.026 4.491 4.470 -0.009 0.000 0.276 3 S C -0.190 174.405 174.600 -0.008 0.000 1.227 3 S CA -0.405 57.790 58.200 -0.008 0.000 1.050 3 S CB 0.500 63.694 63.200 -0.009 0.000 0.939 3 S HN -0.380 7.926 8.310 -0.006 0.000 0.490 4 G N 3.129 111.923 108.800 -0.009 0.000 2.580 4 G HA2 0.090 4.045 3.960 -0.008 0.000 0.225 4 G HA3 0.090 4.044 3.960 -0.009 0.000 0.225 4 G C -0.888 174.006 174.900 -0.010 0.000 1.521 4 G CA -0.453 44.641 45.100 -0.009 0.000 1.068 4 G HN 0.255 8.539 8.290 -0.010 0.000 0.564 5 S N -1.587 114.107 115.700 -0.010 0.000 2.691 5 S HA 0.008 4.471 4.470 -0.011 0.000 0.241 5 S C 0.868 175.461 174.600 -0.012 0.000 1.077 5 S CA 0.406 58.599 58.200 -0.010 0.000 0.900 5 S CB 1.244 64.439 63.200 -0.009 0.000 0.805 5 S HN -0.171 8.133 8.310 -0.010 0.000 0.529 6 S N 5.511 121.204 115.700 -0.012 0.000 2.858 6 S HA -0.178 4.284 4.470 -0.013 0.000 0.328 6 S C -0.745 173.845 174.600 -0.016 0.000 1.149 6 S CA 1.372 59.564 58.200 -0.014 0.000 1.421 6 S CB -0.717 62.475 63.200 -0.013 0.000 1.461 6 S HN -0.125 8.179 8.310 -0.011 0.000 0.587 7 G N 1.763 110.552 108.800 -0.019 0.000 2.897 7 G HA2 -0.113 4.015 3.960 -0.026 0.000 0.392 7 G HA3 -0.113 3.832 3.960 -0.024 0.000 0.392 7 G C -2.070 172.815 174.900 -0.025 0.000 1.263 7 G CA -0.518 44.568 45.100 -0.024 0.000 1.185 7 G HN -0.099 8.172 8.290 -0.017 0.008 0.573 8 R N 1.606 122.089 120.500 -0.028 0.000 2.637 8 R HA 0.081 4.407 4.340 -0.023 0.000 0.269 8 R C -1.562 174.717 176.300 -0.035 0.000 1.089 8 R CA -0.855 55.228 56.100 -0.029 0.000 1.177 8 R CB 1.272 31.555 30.300 -0.029 0.000 1.091 8 R HN -0.113 8.139 8.270 -0.030 0.000 0.540 9 V N 1.173 121.068 119.914 -0.031 0.000 2.384 9 V HA 0.629 4.887 4.120 -0.042 -0.163 0.287 9 V C -0.306 175.767 176.094 -0.036 0.000 1.020 9 V CA -1.553 60.727 62.300 -0.034 0.000 0.850 9 V CB 1.028 32.837 31.823 -0.024 0.000 0.987 9 V HN 0.161 8.336 8.190 -0.025 0.000 0.436 10 V N 7.746 127.629 119.914 -0.052 0.000 2.850 10 V HA 0.208 4.306 4.120 -0.037 0.000 0.315 10 V C -1.148 174.925 176.094 -0.036 0.000 1.064 10 V CA -1.518 60.751 62.300 -0.052 0.000 0.979 10 V CB 2.144 33.912 31.823 -0.091 0.000 1.039 10 V HN 1.033 9.076 8.190 -0.063 0.109 0.452 11 V N 4.077 123.984 119.914 -0.012 0.000 2.623 11 V HA 0.338 4.614 4.120 0.015 -0.147 0.304 11 V C -1.310 174.815 176.094 0.051 0.000 1.054 11 V CA -0.204 62.105 62.300 0.017 0.000 0.882 11 V CB 2.949 34.783 31.823 0.018 0.000 1.002 11 V HN 0.172 8.356 8.190 -0.010 0.000 0.424 12 I N 3.398 124.029 120.570 0.101 0.000 2.969 12 I HA 0.335 4.581 4.170 0.127 0.000 0.307 12 I C -1.994 174.246 176.117 0.205 0.000 1.149 12 I CA -1.535 59.870 61.300 0.176 0.000 1.008 12 I CB 4.583 42.765 38.000 0.303 0.000 1.232 12 I HN -0.008 8.262 8.210 0.099 0.000 0.435 13 K N 2.422 122.903 120.400 0.135 0.000 2.578 13 K HA 0.337 4.865 4.320 0.096 -0.151 0.250 13 K C -1.179 175.356 176.600 -0.107 0.000 0.955 13 K CA -1.569 54.746 56.287 0.047 0.000 0.825 13 K CB 1.749 34.264 32.500 0.024 0.000 1.151 13 K HN 0.067 8.385 8.250 0.113 0.000 0.432 14 K N 5.310 125.513 120.400 -0.328 0.000 2.510 14 K HA -0.505 3.488 4.320 -0.822 -0.166 0.272 14 K C 0.175 176.628 176.600 -0.246 0.000 1.025 14 K CA 1.372 57.345 56.287 -0.524 0.000 1.134 14 K CB 0.220 32.424 32.500 -0.493 0.000 0.827 14 K HN 0.256 8.252 8.250 -0.262 0.097 0.485 15 G N 6.022 114.695 108.800 -0.211 0.000 2.508 15 G HA2 0.044 3.949 3.960 -0.092 0.000 0.217 15 G HA3 0.044 3.954 3.960 -0.084 0.000 0.217 15 G C -0.528 174.313 174.900 -0.099 0.000 2.004 15 G CA 0.905 45.937 45.100 -0.113 0.000 0.750 15 G HN 0.441 8.570 8.290 -0.268 0.000 0.730 16 S N 1.108 116.759 115.700 -0.081 0.000 3.066 16 S HA 0.005 4.438 4.470 -0.063 0.000 0.235 16 S C 1.022 175.582 174.600 -0.067 0.000 0.995 16 S CA 0.427 58.590 58.200 -0.062 0.000 0.835 16 S CB 0.329 63.507 63.200 -0.037 0.000 0.814 16 S HN 0.166 8.431 8.310 -0.075 0.000 0.594 17 N N 2.648 121.316 118.700 -0.054 0.000 2.623 17 N HA 0.043 4.756 4.740 -0.046 0.000 0.263 17 N C -0.546 174.917 175.510 -0.079 0.000 1.218 17 N CA -0.566 52.455 53.050 -0.048 0.000 0.949 17 N CB -0.703 37.775 38.487 -0.016 0.000 1.270 17 N HN 0.138 8.492 8.380 -0.043 0.000 0.507 18 G N -0.723 107.999 108.800 -0.131 0.000 2.527 18 G HA2 -0.422 3.386 3.960 -0.254 0.000 0.262 18 G HA3 -0.422 3.462 3.960 -0.128 0.000 0.262 18 G C -0.636 174.090 174.900 -0.290 0.000 1.153 18 G CA 0.608 45.590 45.100 -0.197 0.000 0.954 18 G HN -0.510 7.596 8.290 -0.132 0.105 0.552 19 Y N 3.032 123.260 120.300 -0.120 0.000 2.351 19 Y HA 0.067 4.630 4.550 0.021 0.000 0.291 19 Y C 0.045 175.960 175.900 0.024 0.000 1.153 19 Y CA 2.275 60.358 58.100 -0.028 0.000 1.193 19 Y CB 1.345 39.796 38.460 -0.015 0.000 1.187 19 Y HN 0.210 8.510 8.280 0.034 0.000 0.524 20 G N -4.419 104.454 108.800 0.122 0.000 2.245 20 G HA2 -0.285 3.731 3.960 0.093 0.000 0.116 20 G HA3 -0.285 3.781 3.960 0.177 0.000 0.116 20 G C -2.017 173.043 174.900 0.267 0.000 1.054 20 G CA -0.653 44.536 45.100 0.148 0.000 0.728 20 G HN -0.023 8.245 8.290 -0.036 0.000 0.483 21 F N -4.143 115.835 119.950 0.047 0.000 2.654 21 F HA 0.391 5.054 4.527 0.227 0.000 0.314 21 F C -3.194 172.597 175.800 -0.014 0.000 1.116 21 F CA -2.354 55.702 58.000 0.094 0.000 1.017 21 F CB 1.746 40.772 39.000 0.043 0.000 1.285 21 F HN -0.977 7.126 8.300 -0.329 0.000 0.448 22 Y N 0.870 121.246 120.300 0.126 0.000 2.596 22 Y HA 0.333 4.799 4.550 -0.140 0.000 0.326 22 Y C -1.305 174.675 175.900 0.134 0.000 1.167 22 Y CA -2.186 55.927 58.100 0.022 0.000 1.246 22 Y CB 2.952 41.425 38.460 0.022 0.000 1.347 22 Y HN 0.088 8.764 8.280 0.660 0.000 0.515 23 L N -2.907 118.421 121.223 0.174 0.000 2.393 23 L HA 0.957 5.603 4.340 0.103 -0.245 0.260 23 L C -1.088 175.758 176.870 -0.040 0.000 1.002 23 L CA -1.604 53.257 54.840 0.034 0.000 0.818 23 L CB 4.105 46.103 42.059 -0.102 0.000 1.369 23 L HN -0.055 8.274 8.230 0.163 0.000 0.412 24 R N 0.075 120.560 120.500 -0.025 0.000 2.707 24 R HA 0.276 4.671 4.340 0.092 0.000 0.272 24 R C -1.837 174.484 176.300 0.036 0.000 1.011 24 R CA -1.888 54.235 56.100 0.039 0.000 0.893 24 R CB 4.493 34.835 30.300 0.071 0.000 1.233 24 R HN 0.088 8.350 8.270 -0.014 0.000 0.464 25 A N 2.358 125.234 122.820 0.092 0.000 2.475 25 A HA 0.061 4.416 4.320 0.058 0.000 0.293 25 A C -0.125 177.490 177.584 0.052 0.000 1.252 25 A CA 0.104 52.186 52.037 0.075 0.000 0.920 25 A CB -0.864 18.195 19.000 0.099 0.000 1.125 25 A HN 0.473 8.711 8.150 0.146 0.000 0.528 26 G N 2.708 111.530 108.800 0.037 0.000 2.631 26 G HA2 0.085 4.068 3.960 0.038 0.000 0.271 26 G HA3 0.085 4.061 3.960 0.028 0.000 0.271 26 G C -1.503 173.418 174.900 0.036 0.000 1.302 26 G CA -1.435 43.686 45.100 0.034 0.000 1.002 26 G HN -0.364 7.943 8.290 0.029 0.000 0.519 27 P HA 0.045 4.489 4.420 0.039 0.000 0.296 27 P C 0.140 177.457 177.300 0.028 0.000 1.295 27 P CA -0.612 62.511 63.100 0.037 0.000 0.754 27 P CB 0.790 32.518 31.700 0.046 0.000 1.311 28 E N -1.818 118.396 120.200 0.025 0.000 2.136 28 E HA -0.531 3.829 4.350 0.018 0.000 0.208 28 E C 0.109 176.717 176.600 0.013 0.000 1.035 28 E CA 2.056 58.467 56.400 0.018 0.000 0.838 28 E CB -0.660 29.048 29.700 0.014 0.000 0.748 28 E HN 0.295 8.672 8.360 0.029 0.000 0.459 29 Q N -0.336 119.471 119.800 0.012 0.000 2.379 29 Q HA -0.243 4.098 4.340 0.003 0.000 0.320 29 Q C -0.644 175.360 176.000 0.007 0.000 1.153 29 Q CA 0.923 56.730 55.803 0.007 0.000 0.993 29 Q CB 0.813 29.555 28.738 0.006 0.000 1.265 29 Q HN -0.204 8.068 8.270 0.014 0.007 0.423 30 K N 1.448 121.849 120.400 0.003 0.000 2.156 30 K HA 0.080 4.404 4.320 0.006 0.000 0.271 30 K C -0.175 176.424 176.600 -0.002 0.000 0.995 30 K CA -0.837 55.451 56.287 0.002 0.000 0.890 30 K CB 0.628 33.128 32.500 -0.000 0.000 1.073 30 K HN 0.053 8.303 8.250 0.000 0.000 0.454 31 G N 1.343 110.142 108.800 -0.002 0.000 2.440 31 G HA2 -0.213 3.787 3.960 -0.013 0.000 0.684 31 G HA3 -0.213 3.784 3.960 -0.014 -0.045 0.684 31 G C -1.922 172.973 174.900 -0.009 0.000 1.309 31 G CA -0.577 44.517 45.100 -0.010 0.000 0.931 31 G HN -0.278 8.013 8.290 0.002 0.000 0.612 32 Q N -1.248 118.540 119.800 -0.019 0.000 2.274 32 Q HA 0.518 4.849 4.340 -0.014 0.000 0.260 32 Q C -0.337 175.655 176.000 -0.013 0.000 0.974 32 Q CA -2.118 53.673 55.803 -0.021 0.000 0.876 32 Q CB 2.652 31.365 28.738 -0.041 0.000 1.297 32 Q HN -0.377 7.877 8.270 -0.027 0.000 0.446 33 I N 2.720 123.292 120.570 0.003 0.000 2.385 33 I HA 0.237 4.596 4.170 0.005 -0.186 0.294 33 I C -0.474 175.670 176.117 0.044 0.000 0.988 33 I CA -0.603 60.707 61.300 0.016 0.000 1.265 33 I CB 1.277 39.292 38.000 0.025 0.000 1.388 33 I HN -0.062 8.150 8.210 0.003 0.000 0.480 34 I N 6.103 126.700 120.570 0.046 0.000 2.577 34 I HA 0.719 5.262 4.170 0.180 -0.265 0.300 34 I C -0.526 175.657 176.117 0.109 0.000 0.990 34 I CA -0.999 60.366 61.300 0.107 0.000 1.283 34 I CB 1.640 39.672 38.000 0.054 0.000 1.411 34 I HN -0.055 8.148 8.210 0.017 0.018 0.515 35 K N 0.731 121.231 120.400 0.167 0.000 2.842 35 K HA 0.069 4.437 4.320 0.080 0.000 0.293 35 K C -2.160 174.503 176.600 0.106 0.000 1.068 35 K CA -0.524 55.824 56.287 0.101 0.000 0.827 35 K CB 1.721 34.246 32.500 0.042 0.000 1.524 35 K HN -0.244 8.165 8.250 0.266 0.000 0.368 36 D N -2.988 117.400 120.400 -0.019 0.000 2.708 36 D HA -0.302 4.269 4.640 -0.116 0.000 0.236 36 D C -1.253 175.102 176.300 0.093 0.000 1.146 36 D CA 1.365 55.284 54.000 -0.135 0.000 0.662 36 D CB -1.718 38.685 40.800 -0.662 0.000 1.059 36 D HN 0.176 8.533 8.370 -0.021 0.000 0.428 37 I N -3.239 117.421 120.570 0.151 0.000 2.683 37 I HA -0.356 4.133 4.170 0.302 -0.138 0.286 37 I C 0.982 177.194 176.117 0.158 0.000 1.175 37 I CA 0.541 61.963 61.300 0.203 0.000 1.429 37 I CB 0.406 38.497 38.000 0.151 0.000 1.371 37 I HN -0.336 7.925 8.210 0.103 0.010 0.569 38 E N 8.386 128.695 120.200 0.182 0.000 2.301 38 E HA 0.272 4.690 4.350 0.112 0.000 0.275 38 E C -1.923 174.733 176.600 0.093 0.000 1.030 38 E CA -2.943 53.535 56.400 0.130 0.000 0.852 38 E CB 0.544 30.324 29.700 0.132 0.000 1.060 38 E HN -0.185 8.308 8.360 0.221 0.000 0.401 39 P HA -0.072 4.552 4.420 0.051 -0.174 0.272 39 P C 0.186 177.514 177.300 0.046 0.000 1.223 39 P CA 0.085 63.216 63.100 0.051 0.000 0.784 39 P CB 0.541 32.264 31.700 0.038 0.000 0.923 40 G N 0.315 109.139 108.800 0.040 0.000 2.380 40 G HA2 -0.352 3.627 3.960 0.032 0.000 0.298 40 G HA3 -0.352 3.624 3.960 0.027 0.000 0.298 40 G C 0.158 175.081 174.900 0.038 0.000 0.989 40 G CA 0.843 45.963 45.100 0.034 0.000 0.836 40 G HN 0.342 8.655 8.290 0.038 0.000 0.511 41 S N -0.232 115.501 115.700 0.054 0.000 2.608 41 S HA 0.401 4.897 4.470 0.044 0.000 0.291 41 S C -0.883 173.763 174.600 0.076 0.000 1.146 41 S CA -2.212 56.026 58.200 0.063 0.000 1.043 41 S CB 1.685 64.936 63.200 0.086 0.000 1.037 41 S HN -0.880 7.424 8.310 0.062 0.042 0.520 42 P HA -0.237 4.222 4.420 0.065 0.000 0.218 42 P C -0.493 176.890 177.300 0.139 0.000 1.146 42 P CA 2.700 65.854 63.100 0.091 0.000 0.820 42 P CB -0.266 31.482 31.700 0.079 0.000 0.778 43 A N -3.989 118.943 122.820 0.187 0.000 1.898 43 A HA -0.146 4.293 4.320 0.199 0.000 0.214 43 A C 1.461 179.115 177.584 0.117 0.000 1.183 43 A CA 2.658 54.819 52.037 0.207 0.000 0.622 43 A CB -0.174 19.035 19.000 0.347 0.000 0.824 43 A HN -0.314 7.898 8.150 0.183 0.047 0.444 44 E N -1.046 119.217 120.200 0.106 0.000 2.107 44 E HA -0.257 4.133 4.350 0.066 0.000 0.191 44 E C 1.889 178.519 176.600 0.050 0.000 0.982 44 E CA 2.257 58.700 56.400 0.071 0.000 0.809 44 E CB 0.075 29.817 29.700 0.069 0.000 0.756 44 E HN -0.718 7.625 8.360 0.118 0.088 0.459 45 A N -1.838 121.014 122.820 0.052 0.000 2.167 45 A HA -0.088 4.251 4.320 0.031 0.000 0.214 45 A C 1.105 178.709 177.584 0.034 0.000 1.151 45 A CA 1.899 53.959 52.037 0.038 0.000 0.735 45 A CB -0.563 18.458 19.000 0.036 0.000 0.802 45 A HN 0.230 8.418 8.150 0.064 0.000 0.467 46 A N -2.912 119.932 122.820 0.041 0.000 1.975 46 A HA -0.091 4.246 4.320 0.028 0.000 0.215 46 A C 0.477 178.067 177.584 0.010 0.000 1.170 46 A CA 0.796 52.850 52.037 0.029 0.000 0.656 46 A CB 0.331 19.354 19.000 0.038 0.000 0.821 46 A HN -0.467 7.539 8.150 0.054 0.176 0.449 47 G N -3.214 105.591 108.800 0.009 0.000 2.173 47 G HA2 -0.166 3.797 3.960 0.005 0.000 0.142 47 G HA3 -0.166 3.790 3.960 -0.006 0.000 0.142 47 G C -0.213 174.679 174.900 -0.013 0.000 1.019 47 G CA -0.620 44.479 45.100 -0.001 0.000 0.699 47 G HN -0.745 7.557 8.290 0.020 0.000 0.495 48 L N -0.959 120.255 121.223 -0.015 0.000 2.371 48 L HA -0.165 4.135 4.340 -0.067 0.000 0.234 48 L C -0.472 176.390 176.870 -0.013 0.000 1.230 48 L CA 1.152 55.970 54.840 -0.037 0.000 0.825 48 L CB 0.781 42.815 42.059 -0.041 0.000 1.157 48 L HN -0.720 7.510 8.230 -0.001 0.000 0.565 49 K N -2.400 117.991 120.400 -0.015 0.000 2.570 49 K HA 0.079 4.407 4.320 0.013 0.000 0.256 49 K C -2.456 174.150 176.600 0.009 0.000 0.939 49 K CA -1.163 55.125 56.287 0.001 0.000 0.833 49 K CB 3.420 35.916 32.500 -0.006 0.000 1.318 49 K HN -0.168 8.127 8.250 -0.034 -0.065 0.433 50 N N 1.610 120.324 118.700 0.024 0.000 2.353 50 N HA -0.331 4.437 4.740 0.046 0.000 0.248 50 N C -0.257 175.265 175.510 0.021 0.000 1.240 50 N CA 2.077 55.146 53.050 0.031 0.000 0.862 50 N CB 0.026 38.531 38.487 0.028 0.000 1.086 50 N HN 0.274 8.669 8.380 0.025 0.000 0.453 51 N N -3.610 115.105 118.700 0.025 0.000 2.780 51 N HA -0.460 4.338 4.740 0.025 -0.044 0.248 51 N C -1.953 173.561 175.510 0.006 0.000 1.102 51 N CA 1.070 54.132 53.050 0.019 0.000 0.697 51 N CB -1.163 37.336 38.487 0.020 0.000 1.028 51 N HN 0.772 9.072 8.380 0.036 0.102 0.554 52 D N -1.923 118.475 120.400 -0.004 0.000 2.313 52 D HA 0.169 4.795 4.640 -0.023 0.000 0.239 52 D C -0.632 175.647 176.300 -0.034 0.000 1.142 52 D CA -0.422 53.561 54.000 -0.028 0.000 0.847 52 D CB 1.229 41.995 40.800 -0.057 0.000 1.082 52 D HN -0.481 7.892 8.370 0.004 0.000 0.480 53 L N 6.338 127.544 121.223 -0.029 0.000 2.278 53 L HA 0.230 4.773 4.340 -0.023 -0.217 0.287 53 L C -1.341 175.503 176.870 -0.044 0.000 1.072 53 L CA -0.378 54.445 54.840 -0.028 0.000 0.819 53 L CB 1.326 43.375 42.059 -0.016 0.000 1.176 53 L HN 0.475 8.690 8.230 -0.025 0.000 0.435 54 V N 7.192 127.075 119.914 -0.052 0.000 2.407 54 V HA 0.246 4.499 4.120 -0.069 -0.175 0.278 54 V C 0.382 176.450 176.094 -0.043 0.000 1.037 54 V CA -0.179 62.084 62.300 -0.063 0.000 0.900 54 V CB 0.711 32.481 31.823 -0.089 0.000 0.983 54 V HN 0.709 8.765 8.190 -0.045 0.107 0.459 55 V N 2.613 122.504 119.914 -0.039 0.000 3.523 55 V HA 0.341 4.447 4.120 -0.023 0.000 0.255 55 V C -1.453 174.625 176.094 -0.027 0.000 1.226 55 V CA -0.750 61.533 62.300 -0.028 0.000 1.092 55 V CB 0.803 32.612 31.823 -0.023 0.000 0.817 55 V HN 0.683 8.845 8.190 -0.045 0.000 0.458 56 A N -1.138 121.661 122.820 -0.035 0.000 2.587 56 A HA 0.808 5.267 4.320 -0.025 -0.153 0.293 56 A C -2.737 174.822 177.584 -0.042 0.000 1.087 56 A CA -0.981 51.037 52.037 -0.032 0.000 0.692 56 A CB 3.858 22.842 19.000 -0.026 0.000 1.291 56 A HN -0.769 7.355 8.150 -0.044 0.000 0.407 57 V N -0.080 119.813 119.914 -0.035 0.000 2.462 57 V HA 0.345 4.549 4.120 -0.055 -0.116 0.288 57 V C -0.579 175.499 176.094 -0.026 0.000 1.020 57 V CA -0.751 61.525 62.300 -0.040 0.000 0.857 57 V CB 1.999 33.798 31.823 -0.039 0.000 1.013 57 V HN 0.291 8.466 8.190 -0.026 0.000 0.431 58 N N 4.197 122.881 118.700 -0.026 0.000 2.818 58 N HA -0.266 4.467 4.740 -0.013 0.000 0.250 58 N C 0.002 175.506 175.510 -0.011 0.000 1.108 58 N CA 1.163 54.205 53.050 -0.014 0.000 0.745 58 N CB -1.185 37.298 38.487 -0.006 0.000 1.104 58 N HN 0.556 8.915 8.380 -0.034 0.000 0.557 59 G N -5.706 103.085 108.800 -0.014 0.000 2.137 59 G HA2 -0.471 3.482 3.960 -0.013 0.000 0.237 59 G HA3 -0.471 3.484 3.960 -0.008 0.000 0.237 59 G C -1.415 173.479 174.900 -0.010 0.000 1.002 59 G CA 0.324 45.417 45.100 -0.011 0.000 0.702 59 G HN 0.318 8.572 8.290 -0.020 0.024 0.515 60 K N -0.951 119.442 120.400 -0.011 0.000 2.316 60 K HA 0.304 4.620 4.320 -0.006 0.000 0.251 60 K C -0.826 175.768 176.600 -0.011 0.000 0.934 60 K CA -1.924 54.358 56.287 -0.009 0.000 0.802 60 K CB 2.850 35.347 32.500 -0.006 0.000 1.171 60 K HN -0.421 7.681 8.250 -0.015 0.140 0.426 61 S N 4.422 120.117 115.700 -0.008 0.000 2.430 61 S HA 0.024 4.552 4.470 -0.011 -0.065 0.282 61 S C 0.145 174.741 174.600 -0.006 0.000 1.186 61 S CA 0.899 59.095 58.200 -0.008 0.000 1.060 61 S CB -0.842 62.355 63.200 -0.005 0.000 0.966 61 S HN 0.397 8.704 8.310 -0.006 0.000 0.501 62 V N 0.381 120.290 119.914 -0.009 0.000 3.645 62 V HA 0.304 4.423 4.120 -0.001 0.000 0.275 62 V C 1.306 177.397 176.094 -0.004 0.000 1.356 62 V CA 0.268 62.565 62.300 -0.006 0.000 1.051 62 V CB 1.522 33.338 31.823 -0.012 0.000 0.828 62 V HN -0.030 8.152 8.190 -0.013 0.000 0.441 63 E N 2.458 122.654 120.200 -0.007 0.000 2.401 63 E HA -0.302 4.106 4.350 -0.005 -0.060 0.199 63 E C -0.060 176.541 176.600 0.002 0.000 1.023 63 E CA 2.573 58.970 56.400 -0.005 0.000 0.859 63 E CB -1.313 28.383 29.700 -0.007 0.000 0.780 63 E HN -0.426 7.929 8.360 -0.010 0.000 0.523 64 A N -1.762 121.060 122.820 0.003 0.000 2.220 64 A HA 0.063 4.387 4.320 0.007 0.000 0.211 64 A C -0.305 177.286 177.584 0.011 0.000 1.176 64 A CA -0.033 52.008 52.037 0.006 0.000 0.834 64 A CB 0.018 19.020 19.000 0.004 0.000 0.868 64 A HN 0.012 8.085 8.150 0.001 0.078 0.488 65 L N -1.479 119.752 121.223 0.012 0.000 2.567 65 L HA 0.008 4.360 4.340 0.019 0.000 0.238 65 L C -1.255 175.632 176.870 0.029 0.000 1.168 65 L CA -0.760 54.091 54.840 0.019 0.000 0.817 65 L CB 1.092 43.162 42.059 0.018 0.000 1.409 65 L HN -0.417 7.630 8.230 0.008 0.188 0.502 66 D N -4.462 115.964 120.400 0.043 0.000 2.506 66 D HA 0.102 4.778 4.640 0.061 0.000 0.254 66 D C 0.151 176.517 176.300 0.110 0.000 1.089 66 D CA -1.789 52.252 54.000 0.069 0.000 1.050 66 D CB 1.298 42.138 40.800 0.067 0.000 1.221 66 D HN -0.364 8.031 8.370 0.042 0.000 0.589 67 H N 0.734 119.815 119.070 0.019 0.000 2.272 67 H HA -0.532 4.210 4.556 0.030 -0.168 0.289 67 H C 1.638 176.976 175.328 0.018 0.000 1.100 67 H CA 4.129 60.191 56.048 0.023 0.000 1.209 67 H CB 0.407 30.184 29.762 0.025 0.000 1.348 67 H HN 0.267 8.665 8.280 0.198 0.000 0.481 68 D N -3.355 117.216 120.400 0.287 0.000 2.097 68 D HA -0.276 4.508 4.640 0.240 0.000 0.195 68 D C 2.333 178.696 176.300 0.105 0.000 0.989 68 D CA 3.654 57.759 54.000 0.174 0.000 0.827 68 D CB -0.342 40.500 40.800 0.069 0.000 0.966 68 D HN 0.203 8.701 8.370 0.214 0.000 0.456 69 G N 0.175 109.021 108.800 0.076 0.000 2.545 69 G HA2 -0.350 3.632 3.960 0.037 0.000 0.217 69 G HA3 -0.350 3.672 3.960 0.038 -0.040 0.217 69 G C 1.761 176.682 174.900 0.035 0.000 1.218 69 G CA 2.220 47.347 45.100 0.045 0.000 0.787 69 G HN 0.118 8.731 8.290 0.082 -0.274 0.571 70 V N 2.959 122.890 119.914 0.029 0.000 2.255 70 V HA -0.508 3.614 4.120 0.003 0.000 0.247 70 V C 2.149 178.246 176.094 0.005 0.000 1.051 70 V CA 3.498 65.801 62.300 0.006 0.000 1.018 70 V CB -0.674 31.142 31.823 -0.012 0.000 0.641 70 V HN 0.060 8.272 8.190 0.037 0.000 0.445 71 V N -0.844 119.075 119.914 0.009 0.000 2.453 71 V HA -0.598 3.511 4.120 -0.018 0.000 0.252 71 V C 1.918 178.020 176.094 0.013 0.000 1.068 71 V CA 4.403 66.706 62.300 0.005 0.000 1.070 71 V CB -0.391 31.464 31.823 0.052 0.000 0.664 71 V HN -0.070 8.129 8.190 0.016 0.000 0.461 72 E N -0.169 120.049 120.200 0.029 0.000 2.028 72 E HA -0.339 4.025 4.350 0.023 0.000 0.191 72 E C 2.394 179.001 176.600 0.012 0.000 0.988 72 E CA 3.056 59.470 56.400 0.023 0.000 0.799 72 E CB -0.018 29.698 29.700 0.027 0.000 0.755 72 E HN -0.230 8.021 8.360 0.041 0.134 0.447 73 M N -1.824 117.781 119.600 0.009 0.000 2.103 73 M HA -0.418 4.067 4.480 0.007 0.000 0.255 73 M C 2.665 178.964 176.300 -0.002 0.000 1.074 73 M CA 3.022 58.324 55.300 0.003 0.000 1.090 73 M CB -0.835 31.764 32.600 -0.002 0.000 1.325 73 M HN -0.533 7.764 8.290 0.011 0.000 0.403 74 I N -2.511 118.048 120.570 -0.017 0.000 2.151 74 I HA -0.456 3.682 4.170 -0.054 0.000 0.243 74 I C 2.260 178.370 176.117 -0.012 0.000 1.080 74 I CA 3.754 65.023 61.300 -0.052 0.000 1.339 74 I CB -0.474 37.460 38.000 -0.110 0.000 1.039 74 I HN -0.677 7.522 8.210 -0.014 0.003 0.409 75 R N -3.664 116.842 120.500 0.009 0.000 2.249 75 R HA -0.372 4.022 4.340 0.089 0.000 0.230 75 R C 1.774 178.105 176.300 0.051 0.000 1.121 75 R CA 2.624 58.753 56.100 0.048 0.000 0.997 75 R CB -0.419 29.901 30.300 0.033 0.000 0.867 75 R HN -0.357 7.828 8.270 -0.003 0.083 0.465 76 K N -3.097 117.324 120.400 0.035 0.000 2.137 76 K HA -0.083 4.256 4.320 0.032 0.000 0.202 76 K C 1.815 178.441 176.600 0.042 0.000 1.052 76 K CA 1.059 57.366 56.287 0.032 0.000 0.961 76 K CB -0.454 32.058 32.500 0.021 0.000 0.741 76 K HN -0.310 7.762 8.250 0.023 0.192 0.452 77 G N -2.987 105.842 108.800 0.047 0.000 2.549 77 G HA2 -0.230 3.756 3.960 0.043 0.000 0.222 77 G HA3 -0.230 3.770 3.960 0.066 0.000 0.222 77 G C -0.248 174.701 174.900 0.082 0.000 1.100 77 G CA 0.791 45.927 45.100 0.060 0.000 0.739 77 G HN -0.526 7.688 8.290 0.037 0.098 0.577 78 G N -0.090 108.766 108.800 0.093 0.000 2.552 78 G HA2 -0.455 3.545 3.960 0.068 0.000 0.267 78 G HA3 -0.455 3.540 3.960 0.059 0.000 0.267 78 G C 0.392 175.357 174.900 0.108 0.000 1.174 78 G CA 0.781 45.930 45.100 0.082 0.000 0.955 78 G HN -0.768 7.506 8.290 0.092 0.070 0.546 79 D N 4.781 125.222 120.400 0.068 0.000 2.091 79 D HA -0.195 4.442 4.640 -0.005 0.000 0.199 79 D C -0.445 175.910 176.300 0.093 0.000 0.980 79 D CA 2.181 56.203 54.000 0.037 0.000 0.831 79 D CB 0.250 41.056 40.800 0.010 0.000 0.987 79 D HN 0.278 8.680 8.370 0.052 0.000 0.460 80 Q N -1.213 118.658 119.800 0.118 0.000 2.348 80 Q HA 0.638 5.259 4.340 0.243 -0.135 0.271 80 Q C -0.945 175.151 176.000 0.160 0.000 1.067 80 Q CA -1.322 54.578 55.803 0.162 0.000 0.839 80 Q CB 3.448 32.241 28.738 0.092 0.000 1.354 80 Q HN -0.368 7.954 8.270 0.086 0.000 0.447 81 T N 0.379 115.031 114.554 0.163 0.000 2.923 81 T HA 0.326 4.710 4.350 0.057 0.000 0.311 81 T C -1.703 173.014 174.700 0.029 0.000 1.183 81 T CA -0.744 61.400 62.100 0.073 0.000 1.020 81 T CB 2.098 70.984 68.868 0.029 0.000 1.165 81 T HN 0.314 8.678 8.240 0.208 0.000 0.482 82 T N 8.269 122.821 114.554 -0.002 0.000 2.829 82 T HA 0.668 5.198 4.350 -0.022 -0.193 0.282 82 T C -0.622 174.042 174.700 -0.061 0.000 0.990 82 T CA -0.988 61.097 62.100 -0.025 0.000 1.028 82 T CB 0.932 69.790 68.868 -0.016 0.000 0.951 82 T HN 0.110 8.568 8.240 0.001 -0.217 0.460 83 L N 3.338 124.506 121.223 -0.091 0.000 2.346 83 L HA 0.365 4.635 4.340 -0.117 0.000 0.274 83 L C -2.000 174.811 176.870 -0.099 0.000 1.007 83 L CA -1.238 53.524 54.840 -0.129 0.000 0.818 83 L CB 2.745 44.664 42.059 -0.234 0.000 1.284 83 L HN 0.544 8.611 8.230 -0.081 0.114 0.424 84 L N 4.772 125.942 121.223 -0.088 0.000 2.366 84 L HA 0.831 5.353 4.340 -0.061 -0.218 0.266 84 L C -2.125 174.704 176.870 -0.068 0.000 1.010 84 L CA -1.397 53.404 54.840 -0.066 0.000 0.879 84 L CB 2.030 44.060 42.059 -0.047 0.000 1.228 84 L HN 0.224 8.399 8.230 -0.093 0.000 0.439 85 V N 0.959 120.831 119.914 -0.070 0.000 2.881 85 V HA 1.006 5.281 4.120 -0.061 -0.191 0.316 85 V C -2.276 173.791 176.094 -0.044 0.000 1.070 85 V CA -3.729 58.533 62.300 -0.063 0.000 0.976 85 V CB 3.566 35.342 31.823 -0.078 0.000 1.038 85 V HN -0.326 7.821 8.190 -0.071 0.000 0.446 86 L N 1.419 122.621 121.223 -0.036 0.000 2.325 86 L HA 0.269 4.593 4.340 -0.026 0.000 0.279 86 L C 0.020 176.876 176.870 -0.023 0.000 1.054 86 L CA -0.664 54.160 54.840 -0.026 0.000 0.804 86 L CB 0.907 42.953 42.059 -0.022 0.000 1.200 86 L HN -0.217 7.992 8.230 -0.036 0.000 0.436 87 D N 2.669 123.058 120.400 -0.020 0.000 2.856 87 D HA -0.165 4.465 4.640 -0.016 0.000 0.283 87 D C 1.540 177.832 176.300 -0.013 0.000 1.051 87 D CA 1.173 55.163 54.000 -0.016 0.000 0.965 87 D CB 0.371 41.161 40.800 -0.016 0.000 1.201 87 D HN 0.372 8.731 8.370 -0.019 0.000 0.474 88 K N 0.004 120.397 120.400 -0.013 0.000 2.074 88 K HA -0.226 4.088 4.320 -0.010 0.000 0.209 88 K C -0.030 176.563 176.600 -0.012 0.000 1.048 88 K CA 1.939 58.219 56.287 -0.011 0.000 0.926 88 K CB -0.192 32.301 32.500 -0.011 0.000 0.713 88 K HN 0.363 8.605 8.250 -0.014 0.000 0.444 89 E N -2.524 117.668 120.200 -0.013 0.000 3.108 89 E HA 0.175 4.518 4.350 -0.013 0.000 0.228 89 E C -1.900 174.693 176.600 -0.013 0.000 1.176 89 E CA -0.381 56.011 56.400 -0.013 0.000 0.881 89 E CB -1.079 28.613 29.700 -0.014 0.000 1.354 89 E HN -0.406 7.942 8.360 -0.014 0.004 0.400 90 A N 2.785 125.599 122.820 -0.011 0.000 1.944 90 A HA 0.019 4.333 4.320 -0.011 0.000 0.207 90 A C 0.332 177.914 177.584 -0.003 0.000 1.265 90 A CA 0.548 52.579 52.037 -0.009 0.000 0.712 90 A CB 0.534 19.529 19.000 -0.010 0.000 0.915 90 A HN 0.225 8.369 8.150 -0.010 0.000 0.470 91 E N 0.364 120.564 120.200 -0.001 0.000 2.508 91 E HA -0.185 4.175 4.350 0.016 0.000 0.266 91 E C -0.749 175.851 176.600 0.001 0.000 1.010 91 E CA 0.057 56.461 56.400 0.006 0.000 0.955 91 E CB 0.655 30.357 29.700 0.004 0.000 0.946 91 E HN -0.052 8.306 8.360 -0.003 0.000 0.454 92 S N 2.576 118.284 115.700 0.013 0.000 2.502 92 S HA 0.182 4.646 4.470 -0.010 0.000 0.304 92 S C -0.852 173.743 174.600 -0.008 0.000 1.097 92 S CA -1.026 57.178 58.200 0.006 0.000 1.045 92 S CB 1.827 65.042 63.200 0.026 0.000 1.019 92 S HN 0.086 8.415 8.310 0.032 0.000 0.481 93 I N 3.137 123.667 120.570 -0.067 0.000 2.588 93 I HA -0.051 3.931 4.170 -0.315 0.000 0.283 93 I C 0.150 176.199 176.117 -0.114 0.000 1.119 93 I CA -0.332 60.856 61.300 -0.187 0.000 1.419 93 I CB -0.030 37.859 38.000 -0.184 0.000 1.394 93 I HN 0.121 8.299 8.210 -0.055 0.000 0.562 94 Y N 2.917 123.218 120.300 0.002 0.000 2.330 94 Y HA 0.253 4.804 4.550 0.003 0.000 0.336 94 Y C -0.146 175.755 175.900 0.002 0.000 1.036 94 Y CA -2.089 56.012 58.100 0.003 0.000 1.125 94 Y CB 0.528 38.990 38.460 0.003 0.000 1.194 94 Y HN -0.247 7.425 8.280 -1.014 0.000 0.469 95 S N 2.037 117.838 115.700 0.168 0.000 2.580 95 S HA -0.099 4.403 4.470 0.054 0.000 0.261 95 S C -0.668 174.031 174.600 0.165 0.000 1.366 95 S CA 0.183 58.449 58.200 0.109 0.000 0.996 95 S CB 0.633 63.876 63.200 0.072 0.000 0.902 95 S HN 0.476 8.877 8.310 0.152 0.000 0.566 96 L N 2.877 124.160 121.223 0.101 0.000 2.384 96 L HA 0.275 4.692 4.340 0.130 0.000 0.261 96 L C -1.196 175.708 176.870 0.057 0.000 1.024 96 L CA -0.347 54.551 54.840 0.097 0.000 0.899 96 L CB -1.303 40.806 42.059 0.083 0.000 1.243 96 L HN 0.139 8.408 8.230 0.065 0.000 0.449 97 S N 3.723 119.452 115.700 0.049 0.000 2.541 97 S HA 0.264 4.750 4.470 0.027 0.000 0.280 97 S C -0.211 174.402 174.600 0.021 0.000 1.112 97 S CA -0.208 58.010 58.200 0.030 0.000 0.925 97 S CB 1.880 65.096 63.200 0.027 0.000 1.067 97 S HN 0.214 8.557 8.310 0.056 0.000 0.479 98 G N 2.384 111.194 108.800 0.015 0.000 2.788 98 G HA2 -0.181 3.783 3.960 0.008 0.000 0.301 98 G HA3 -0.181 3.782 3.960 0.007 0.000 0.301 98 G C -2.336 172.569 174.900 0.009 0.000 1.000 98 G CA -0.947 44.158 45.100 0.009 0.000 1.267 98 G HN 0.353 8.652 8.290 0.016 0.000 0.578 99 P HA 0.211 4.637 4.420 0.010 0.000 0.272 99 P C -0.313 176.990 177.300 0.005 0.000 1.240 99 P CA -0.864 62.241 63.100 0.008 0.000 0.791 99 P CB 0.798 32.503 31.700 0.008 0.000 0.978 100 S N 0.098 115.801 115.700 0.004 0.000 2.525 100 S HA -0.196 4.275 4.470 0.000 0.000 0.282 100 S C -0.899 173.702 174.600 0.001 0.000 1.324 100 S CA 1.717 59.918 58.200 0.002 0.000 1.025 100 S CB 0.480 63.681 63.200 0.002 0.000 0.820 100 S HN 0.016 8.330 8.310 0.006 0.000 0.514 101 S N 0.516 116.216 115.700 -0.000 0.000 2.586 101 S HA 0.086 4.556 4.470 0.000 0.000 0.277 101 S C -1.269 173.330 174.600 -0.001 0.000 1.131 101 S CA -0.248 57.952 58.200 -0.001 0.000 0.848 101 S CB 0.861 64.061 63.200 -0.001 0.000 1.091 101 S HN -0.181 8.128 8.310 -0.001 0.000 0.453 102 G N 0.000 108.799 108.800 -0.001 0.000 5.446 102 G HA2 0.000 nan 3.960 nan 0.000 0.244 102 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 102 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 102 G HN 0.000 8.290 8.290 -0.001 0.000 0.925