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 1x5s_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAS DEGKLFVGGL SFDTNEQSLE QVFSKYGQIS EVVVVKDRET DATA SEQUENCE QRSRGFGFVT FENIDDAKDA MMAMNGKSVD GRQIRVDQAG KSSDNRSGPS 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 0.673 116.372 115.700 -0.002 0.000 2.647 2 S HA 0.281 4.750 4.470 -0.002 0.000 0.300 2 S C -0.562 174.036 174.600 -0.003 0.000 1.129 2 S CA 0.251 58.449 58.200 -0.002 0.000 1.029 2 S CB 1.251 64.450 63.200 -0.002 0.000 1.007 2 S HN -0.028 8.281 8.310 -0.002 0.000 0.484 3 S N 5.736 121.435 115.700 -0.003 0.000 2.578 3 S HA 0.270 4.738 4.470 -0.003 0.000 0.283 3 S C 0.760 175.358 174.600 -0.003 0.000 1.195 3 S CA -0.327 57.871 58.200 -0.003 0.000 1.050 3 S CB 1.239 64.437 63.200 -0.003 0.000 1.012 3 S HN 0.153 8.462 8.310 -0.003 0.000 0.511 4 G N 1.831 110.629 108.800 -0.003 0.000 2.655 4 G HA2 -0.036 3.922 3.960 -0.003 0.000 0.217 4 G HA3 -0.036 3.922 3.960 -0.003 0.000 0.217 4 G C -0.225 174.673 174.900 -0.003 0.000 1.279 4 G CA 0.098 45.196 45.100 -0.003 0.000 0.870 4 G HN 0.138 8.426 8.290 -0.003 0.000 0.560 5 S N 2.694 118.392 115.700 -0.003 0.000 2.411 5 S HA 0.093 4.561 4.470 -0.003 0.000 0.304 5 S C -0.242 174.355 174.600 -0.004 0.000 1.098 5 S CA -0.553 57.645 58.200 -0.004 0.000 1.068 5 S CB -0.081 63.117 63.200 -0.004 0.000 1.032 5 S HN -0.197 8.111 8.310 -0.003 0.000 0.511 6 S N 7.019 122.717 115.700 -0.004 0.000 2.955 6 S HA 0.203 4.671 4.470 -0.003 0.000 0.294 6 S C -0.171 174.427 174.600 -0.004 0.000 1.198 6 S CA -0.466 57.732 58.200 -0.004 0.000 1.008 6 S CB -0.472 62.725 63.200 -0.004 0.000 1.279 6 S HN 0.470 8.778 8.310 -0.004 0.000 0.508 7 G N 5.130 113.928 108.800 -0.004 0.000 1.843 7 G HA2 -0.061 3.896 3.960 -0.005 0.000 0.278 7 G HA3 -0.061 3.896 3.960 -0.005 0.000 0.278 7 G C -1.000 173.897 174.900 -0.004 0.000 1.708 7 G CA -0.266 44.832 45.100 -0.004 0.000 0.918 7 G HN -0.219 8.068 8.290 -0.004 0.000 0.661 8 M N 5.254 124.852 119.600 -0.003 0.000 2.191 8 M HA -0.192 4.287 4.480 -0.003 0.000 0.262 8 M C -0.191 176.107 176.300 -0.003 0.000 1.083 8 M CA 0.880 56.178 55.300 -0.002 0.000 1.154 8 M CB 0.430 33.029 32.600 -0.000 0.000 1.344 8 M HN 0.056 8.344 8.290 -0.003 0.000 0.431 9 A N -1.462 121.356 122.820 -0.004 0.000 2.687 9 A HA -0.268 4.049 4.320 -0.006 0.000 0.299 9 A C -0.526 177.057 177.584 -0.002 0.000 1.497 9 A CA 1.099 53.134 52.037 -0.004 0.000 0.751 9 A CB -1.230 17.767 19.000 -0.004 0.000 1.048 9 A HN -0.011 8.137 8.150 -0.004 0.000 0.464 10 S N -2.666 113.033 115.700 -0.001 0.000 2.668 10 S HA 0.068 4.538 4.470 -0.000 0.000 0.244 10 S C -1.254 173.348 174.600 0.002 0.000 1.140 10 S CA -1.503 56.697 58.200 -0.000 0.000 1.134 10 S CB 0.527 63.726 63.200 -0.001 0.000 0.954 10 S HN -0.034 8.275 8.310 -0.001 0.000 0.490 11 D N 0.367 120.767 120.400 0.001 0.000 2.424 11 D HA -0.015 4.628 4.640 0.005 0.000 0.244 11 D C 0.320 176.624 176.300 0.006 0.000 1.134 11 D CA 0.799 54.800 54.000 0.001 0.000 0.881 11 D CB 0.372 41.165 40.800 -0.012 0.000 1.191 11 D HN -0.213 8.156 8.370 -0.002 0.000 0.445 12 E N 1.216 121.423 120.200 0.012 0.000 2.434 12 E HA 0.082 4.441 4.350 0.016 0.000 0.207 12 E C 0.398 177.016 176.600 0.030 0.000 0.929 12 E CA -0.440 55.971 56.400 0.018 0.000 1.001 12 E CB 1.189 30.898 29.700 0.015 0.000 1.016 12 E HN 0.561 8.930 8.360 0.015 0.000 0.502 13 G N -1.750 107.069 108.800 0.031 0.000 3.288 13 G HA2 -0.175 3.811 3.960 0.042 0.000 0.195 13 G HA3 -0.175 3.834 3.960 0.082 0.000 0.195 13 G C -1.176 173.765 174.900 0.069 0.000 1.093 13 G CA -0.422 44.711 45.100 0.056 0.000 0.852 13 G HN -0.372 7.929 8.290 0.019 0.000 0.453 14 K N 3.496 123.943 120.400 0.079 0.000 2.218 14 K HA 0.107 4.521 4.320 0.157 0.000 0.276 14 K C -1.357 175.325 176.600 0.137 0.000 1.022 14 K CA -0.312 56.048 56.287 0.122 0.000 0.946 14 K CB 1.300 33.858 32.500 0.097 0.000 1.000 14 K HN -0.323 7.964 8.250 0.062 0.000 0.468 15 L N 2.558 123.891 121.223 0.183 0.000 2.330 15 L HA 0.384 4.931 4.340 0.164 -0.108 0.271 15 L C -1.380 175.702 176.870 0.353 0.000 1.013 15 L CA -1.601 53.350 54.840 0.186 0.000 0.816 15 L CB 2.623 44.733 42.059 0.086 0.000 1.287 15 L HN -0.057 8.294 8.230 0.202 0.000 0.435 16 F N 4.058 124.105 119.950 0.161 0.000 2.308 16 F HA 0.394 5.061 4.527 0.234 0.000 0.370 16 F C -1.947 173.848 175.800 -0.008 0.000 1.100 16 F CA -2.138 55.947 58.000 0.143 0.000 1.108 16 F CB 0.833 39.929 39.000 0.160 0.000 1.293 16 F HN 0.601 9.093 8.300 0.320 0.000 0.478 17 V N 8.601 128.183 119.914 -0.552 0.000 2.483 17 V HA 0.841 4.829 4.120 -0.596 -0.225 0.295 17 V C -0.890 174.859 176.094 -0.575 0.000 1.035 17 V CA -1.896 60.072 62.300 -0.553 0.000 0.896 17 V CB 2.360 34.052 31.823 -0.219 0.000 0.986 17 V HN -0.291 7.616 8.190 -0.472 0.000 0.447 18 G N 2.533 111.032 108.800 -0.501 0.000 2.605 18 G HA2 0.592 4.522 3.960 -0.050 0.000 0.296 18 G HA3 0.592 4.389 3.960 -0.271 0.000 0.296 18 G C -1.172 173.665 174.900 -0.104 0.000 1.304 18 G CA -1.100 43.861 45.100 -0.231 0.000 0.941 18 G HN -0.418 7.575 8.290 -0.494 0.000 0.475 19 G N -0.441 108.358 108.800 -0.002 0.000 2.176 19 G HA2 -0.447 3.531 3.960 0.030 0.000 0.252 19 G HA3 -0.447 3.498 3.960 -0.024 0.000 0.252 19 G C -0.211 174.674 174.900 -0.026 0.000 1.024 19 G CA 0.266 45.364 45.100 -0.003 0.000 0.755 19 G HN -0.253 8.081 8.290 0.074 0.000 0.507 20 L N -0.882 120.327 121.223 -0.022 0.000 2.410 20 L HA -0.142 4.162 4.340 -0.060 0.000 0.273 20 L C 0.062 176.883 176.870 -0.081 0.000 1.152 20 L CA 0.135 54.944 54.840 -0.052 0.000 0.855 20 L CB -0.052 41.975 42.059 -0.052 0.000 1.129 20 L HN -0.268 7.944 8.230 0.007 0.022 0.463 21 S N 3.028 118.631 115.700 -0.163 0.000 2.560 21 S HA -0.156 4.121 4.470 -0.322 0.000 0.284 21 S C 1.492 175.888 174.600 -0.340 0.000 1.327 21 S CA -0.164 57.821 58.200 -0.358 0.000 1.055 21 S CB 0.904 63.800 63.200 -0.507 0.000 0.868 21 S HN 0.058 8.281 8.310 -0.145 0.000 0.506 22 F N 3.572 123.522 119.950 -0.001 0.000 2.085 22 F HA -0.395 4.124 4.527 -0.013 0.000 0.299 22 F C 0.695 176.490 175.800 -0.007 0.000 1.096 22 F CA 2.478 60.474 58.000 -0.007 0.000 1.227 22 F CB -1.191 37.807 39.000 -0.003 0.000 0.983 22 F HN 0.379 8.395 8.300 -0.474 0.000 0.482 23 D N -4.542 115.821 120.400 -0.062 0.000 2.149 23 D HA -0.293 4.481 4.640 0.223 0.000 0.198 23 D C 0.825 177.119 176.300 -0.010 0.000 0.990 23 D CA 1.510 55.542 54.000 0.054 0.000 0.839 23 D CB -1.182 39.587 40.800 -0.053 0.000 0.948 23 D HN -0.280 7.518 8.370 -0.943 0.005 0.460 24 T N 3.920 118.425 114.554 -0.082 0.000 2.738 24 T HA -0.262 4.070 4.350 -0.030 0.000 0.277 24 T C -1.252 173.441 174.700 -0.012 0.000 0.981 24 T CA 2.414 64.488 62.100 -0.043 0.000 1.211 24 T CB -0.010 68.823 68.868 -0.057 0.000 0.932 24 T HN -0.142 7.858 8.240 -0.178 0.133 0.522 25 N N 5.531 124.231 118.700 0.001 0.000 2.531 25 N HA 0.125 4.864 4.740 -0.002 0.000 0.290 25 N C 0.474 175.983 175.510 -0.001 0.000 1.257 25 N CA -1.026 52.026 53.050 0.003 0.000 0.863 25 N CB 3.108 41.603 38.487 0.013 0.000 1.320 25 N HN -0.560 7.823 8.380 0.005 0.000 0.538 26 E N -0.396 119.801 120.200 -0.005 0.000 2.187 26 E HA -0.427 3.912 4.350 -0.019 0.000 0.199 26 E C 1.562 178.160 176.600 -0.003 0.000 1.004 26 E CA 4.135 60.530 56.400 -0.009 0.000 0.813 26 E CB -0.234 29.462 29.700 -0.007 0.000 0.736 26 E HN 0.567 8.925 8.360 -0.003 0.000 0.468 27 Q N -0.287 119.515 119.800 0.005 0.000 1.984 27 Q HA -0.274 4.070 4.340 0.006 0.000 0.196 27 Q C 1.520 177.534 176.000 0.024 0.000 0.975 27 Q CA 3.581 59.390 55.803 0.010 0.000 0.827 27 Q CB -0.459 28.284 28.738 0.008 0.000 0.894 27 Q HN 0.106 8.354 8.270 0.005 0.025 0.438 28 S N 0.671 116.386 115.700 0.025 0.000 2.401 28 S HA -0.408 4.079 4.470 0.029 0.000 0.236 28 S C 2.386 177.032 174.600 0.077 0.000 1.058 28 S CA 3.255 61.477 58.200 0.036 0.000 1.151 28 S CB -0.347 62.866 63.200 0.022 0.000 1.049 28 S HN -0.115 8.205 8.310 0.018 0.000 0.432 29 L N -0.799 120.478 121.223 0.090 0.000 1.991 29 L HA -0.533 3.984 4.340 0.296 0.000 0.221 29 L C 1.347 178.371 176.870 0.257 0.000 1.079 29 L CA 3.385 58.337 54.840 0.188 0.000 0.778 29 L CB -0.382 41.700 42.059 0.039 0.000 0.893 29 L HN -0.376 7.885 8.230 0.051 0.000 0.437 30 E N -1.553 118.712 120.200 0.109 0.000 2.049 30 E HA -0.537 3.879 4.350 0.110 0.000 0.198 30 E C 2.482 179.153 176.600 0.118 0.000 1.007 30 E CA 3.353 59.810 56.400 0.094 0.000 0.809 30 E CB -0.330 29.380 29.700 0.016 0.000 0.749 30 E HN -0.752 7.637 8.360 0.049 0.000 0.450 31 Q N -3.425 116.422 119.800 0.077 0.000 2.217 31 Q HA -0.290 4.066 4.340 0.026 0.000 0.209 31 Q C 2.511 178.539 176.000 0.046 0.000 0.988 31 Q CA 2.874 58.703 55.803 0.045 0.000 0.878 31 Q CB -0.222 28.531 28.738 0.025 0.000 0.909 31 Q HN 0.230 8.538 8.270 0.064 0.000 0.424 32 V N -0.798 119.181 119.914 0.108 0.000 2.326 32 V HA -0.200 3.889 4.120 -0.051 0.000 0.238 32 V C 2.006 178.158 176.094 0.096 0.000 1.038 32 V CA 1.730 64.063 62.300 0.055 0.000 1.032 32 V CB -0.107 31.763 31.823 0.080 0.000 0.675 32 V HN -0.360 7.778 8.190 0.168 0.153 0.467 33 F N -0.361 119.678 119.950 0.149 0.000 2.373 33 F HA -0.362 4.437 4.527 0.454 0.000 0.300 33 F C 2.193 178.107 175.800 0.191 0.000 1.080 33 F CA 3.730 61.898 58.000 0.280 0.000 1.417 33 F CB -1.003 38.179 39.000 0.304 0.000 1.070 33 F HN 0.472 9.182 8.300 0.683 0.000 0.546 34 S N -0.770 115.057 115.700 0.212 0.000 2.414 34 S HA -0.129 4.553 4.470 0.079 -0.165 0.227 34 S C 0.954 175.579 174.600 0.042 0.000 1.022 34 S CA 2.391 60.644 58.200 0.089 0.000 0.958 34 S CB 0.121 63.343 63.200 0.035 0.000 0.797 34 S HN 0.134 8.491 8.310 0.199 0.072 0.493 35 K N -1.398 118.978 120.400 -0.040 0.000 2.288 35 K HA -0.189 4.079 4.320 -0.087 0.000 0.201 35 K C 1.327 177.835 176.600 -0.153 0.000 1.048 35 K CA 1.843 58.042 56.287 -0.148 0.000 0.956 35 K CB -0.042 32.287 32.500 -0.284 0.000 0.746 35 K HN -0.291 7.818 8.250 -0.044 0.115 0.461 36 Y N -1.017 119.305 120.300 0.035 0.000 2.301 36 Y HA -0.080 4.477 4.550 0.011 0.000 0.295 36 Y C 0.596 176.555 175.900 0.099 0.000 1.119 36 Y CA 1.083 59.207 58.100 0.040 0.000 1.162 36 Y CB 1.579 40.041 38.460 0.004 0.000 1.046 36 Y HN -0.732 7.444 8.280 0.069 0.145 0.538 37 G N -5.085 103.909 108.800 0.322 0.000 2.561 37 G HA2 0.236 4.310 3.960 0.190 0.000 0.310 37 G HA3 0.236 4.416 3.960 0.366 0.000 0.310 37 G C -3.008 171.998 174.900 0.177 0.000 1.292 37 G CA -0.063 45.202 45.100 0.274 0.000 0.811 37 G HN -0.742 7.749 8.290 0.335 0.000 0.482 38 Q N -1.176 118.695 119.800 0.118 0.000 2.354 38 Q HA 0.040 4.341 4.340 -0.064 0.000 0.244 38 Q C -1.260 174.459 176.000 -0.469 0.000 0.969 38 Q CA 0.390 56.152 55.803 -0.068 0.000 0.885 38 Q CB 1.040 29.770 28.738 -0.013 0.000 1.241 38 Q HN 0.137 8.522 8.270 0.191 0.000 0.461 39 I N -0.362 119.916 120.570 -0.487 0.000 2.785 39 I HA 0.070 3.281 4.170 -1.599 0.000 0.302 39 I C -0.912 174.974 176.117 -0.384 0.000 1.069 39 I CA -1.049 59.790 61.300 -0.768 0.000 1.045 39 I CB 3.184 40.883 38.000 -0.502 0.000 1.236 39 I HN -0.185 7.865 8.210 -0.267 0.000 0.429 40 S N 3.859 119.368 115.700 -0.318 0.000 2.566 40 S HA 0.088 4.494 4.470 -0.107 0.000 0.234 40 S C -0.681 173.869 174.600 -0.084 0.000 1.075 40 S CA 0.752 58.877 58.200 -0.126 0.000 0.926 40 S CB 1.370 64.546 63.200 -0.040 0.000 0.811 40 S HN 0.705 8.679 8.310 -0.422 0.083 0.518 41 E N -2.599 117.554 120.200 -0.078 0.000 2.403 41 E HA 0.090 4.409 4.350 -0.051 0.000 0.280 41 E C -3.104 173.479 176.600 -0.029 0.000 1.101 41 E CA -0.346 56.029 56.400 -0.042 0.000 0.856 41 E CB 3.001 32.693 29.700 -0.013 0.000 1.303 41 E HN -0.183 8.118 8.360 -0.097 0.000 0.441 42 V N 0.340 120.242 119.914 -0.020 0.000 2.769 42 V HA 0.509 4.752 4.120 -0.014 -0.132 0.312 42 V C -1.021 175.089 176.094 0.027 0.000 1.061 42 V CA -1.636 60.656 62.300 -0.014 0.000 0.931 42 V CB 2.453 34.249 31.823 -0.046 0.000 1.010 42 V HN 0.260 8.439 8.190 -0.019 0.000 0.433 43 V N 6.278 126.236 119.914 0.074 0.000 2.532 43 V HA 0.195 4.355 4.120 0.068 0.000 0.294 43 V C -1.803 174.375 176.094 0.140 0.000 1.036 43 V CA -0.773 61.598 62.300 0.119 0.000 0.876 43 V CB 2.539 34.466 31.823 0.172 0.000 1.012 43 V HN 0.813 8.959 8.190 0.078 0.091 0.432 44 V N 7.947 127.891 119.914 0.050 0.000 2.294 44 V HA 0.118 4.211 4.120 -0.045 0.000 0.272 44 V C -0.068 176.001 176.094 -0.041 0.000 1.027 44 V CA -1.478 60.811 62.300 -0.018 0.000 0.823 44 V CB 0.276 32.072 31.823 -0.045 0.000 1.030 44 V HN 0.344 8.554 8.190 0.033 0.000 0.457 45 V N 10.082 129.947 119.914 -0.082 0.000 2.673 45 V HA -0.072 4.029 4.120 -0.031 0.000 0.303 45 V C -1.264 174.701 176.094 -0.215 0.000 1.046 45 V CA 1.167 63.382 62.300 -0.142 0.000 1.126 45 V CB 1.445 33.119 31.823 -0.249 0.000 0.934 45 V HN 0.068 8.216 8.190 -0.068 0.000 0.487 46 K N 6.043 126.374 120.400 -0.113 0.000 2.466 46 K HA 0.248 4.603 4.320 -0.116 -0.105 0.260 46 K C -1.731 174.843 176.600 -0.042 0.000 1.011 46 K CA -1.707 54.530 56.287 -0.084 0.000 0.871 46 K CB 2.847 35.319 32.500 -0.046 0.000 1.404 46 K HN -0.141 8.070 8.250 -0.065 0.000 0.450 47 D N -0.220 120.167 120.400 -0.022 0.000 2.398 47 D HA 0.027 4.674 4.640 0.012 0.000 0.247 47 D C 0.670 176.973 176.300 0.005 0.000 1.227 47 D CA -1.053 52.949 54.000 0.002 0.000 0.980 47 D CB 1.237 42.043 40.800 0.010 0.000 1.106 47 D HN -0.063 8.292 8.370 -0.025 0.000 0.493 48 R N 0.443 120.950 120.500 0.012 0.000 2.206 48 R HA 0.023 4.367 4.340 0.007 0.000 0.198 48 R C 0.634 176.939 176.300 0.008 0.000 0.986 48 R CA 1.703 57.809 56.100 0.010 0.000 1.029 48 R CB 0.511 30.820 30.300 0.014 0.000 0.966 48 R HN 0.368 8.649 8.270 0.017 0.000 0.487 49 E N -1.473 118.732 120.200 0.009 0.000 2.022 49 E HA -0.179 4.175 4.350 0.007 0.000 0.190 49 E C 1.291 177.893 176.600 0.004 0.000 0.973 49 E CA 1.945 58.350 56.400 0.007 0.000 0.816 49 E CB 0.341 30.047 29.700 0.009 0.000 0.781 49 E HN -0.597 7.971 8.360 0.012 -0.200 0.456 50 T N -1.661 112.895 114.554 0.004 0.000 3.014 50 T HA -0.063 4.286 4.350 -0.001 0.000 0.263 50 T C -0.359 174.340 174.700 -0.001 0.000 1.078 50 T CA 1.038 63.138 62.100 0.001 0.000 1.135 50 T CB 0.757 69.626 68.868 0.001 0.000 0.895 50 T HN -0.552 7.888 8.240 0.007 -0.196 0.480 51 Q N -1.631 118.169 119.800 -0.001 0.000 2.451 51 Q HA -0.323 4.240 4.340 -0.006 -0.226 0.305 51 Q C -0.639 175.358 176.000 -0.006 0.000 1.345 51 Q CA 0.913 56.714 55.803 -0.004 0.000 0.854 51 Q CB -1.405 27.332 28.738 -0.002 0.000 1.162 51 Q HN 0.062 8.332 8.270 0.001 0.000 0.440 52 R N -1.985 118.512 120.500 -0.006 0.000 2.009 52 R HA -0.038 4.303 4.340 0.001 0.000 0.206 52 R C -0.954 175.343 176.300 -0.006 0.000 1.356 52 R CA 1.492 57.592 56.100 -0.001 0.000 1.088 52 R CB 1.370 31.673 30.300 0.004 0.000 0.959 52 R HN -0.062 8.205 8.270 -0.005 0.000 0.469 53 S N -6.423 109.269 115.700 -0.014 0.000 2.586 53 S HA 0.129 4.674 4.470 -0.080 -0.122 0.296 53 S C -0.145 174.416 174.600 -0.065 0.000 1.120 53 S CA 0.028 58.200 58.200 -0.046 0.000 0.927 53 S CB 1.019 64.213 63.200 -0.010 0.000 1.114 53 S HN -0.392 7.915 8.310 -0.006 0.000 0.453 54 R N 5.453 125.847 120.500 -0.177 0.000 2.075 54 R HA -0.013 4.303 4.340 -0.040 0.000 0.232 54 R C 1.023 177.287 176.300 -0.059 0.000 1.126 54 R CA 0.485 56.476 56.100 -0.181 0.000 0.963 54 R CB 0.337 30.326 30.300 -0.519 0.000 0.858 54 R HN 0.713 8.724 8.270 -0.247 0.112 0.435 55 G N -3.473 105.238 108.800 -0.150 0.000 2.370 55 G HA2 -0.212 3.772 3.960 0.039 0.000 0.174 55 G HA3 -0.212 3.871 3.960 0.205 0.000 0.174 55 G C -2.020 172.979 174.900 0.165 0.000 1.002 55 G CA -0.466 44.680 45.100 0.078 0.000 0.730 55 G HN 0.178 8.269 8.290 -0.333 0.000 0.497 56 F N -3.983 115.933 119.950 -0.057 0.000 2.686 56 F HA 0.451 4.885 4.527 -0.213 -0.034 0.311 56 F C -2.819 172.804 175.800 -0.295 0.000 1.128 56 F CA -2.390 55.499 58.000 -0.185 0.000 0.946 56 F CB 1.514 40.430 39.000 -0.139 0.000 1.336 56 F HN -0.838 7.050 8.300 -0.687 0.000 0.457 57 G N -2.481 106.046 108.800 -0.455 0.000 2.782 57 G HA2 0.717 4.503 3.960 -0.378 0.000 0.304 57 G HA3 0.717 4.509 3.960 -0.281 0.000 0.304 57 G C -3.145 171.085 174.900 -1.117 0.000 1.315 57 G CA -0.501 44.252 45.100 -0.578 0.000 0.791 57 G HN -0.275 7.762 8.290 -0.423 0.000 0.519 58 F N -5.210 114.752 119.950 0.020 0.000 2.622 58 F HA 0.438 5.069 4.527 -0.006 -0.107 0.318 58 F C -1.647 174.120 175.800 -0.056 0.000 1.135 58 F CA -0.711 57.294 58.000 0.009 0.000 1.015 58 F CB 3.759 42.808 39.000 0.082 0.000 1.275 58 F HN 0.409 8.674 8.300 0.106 0.098 0.457 59 V N 3.229 123.173 119.914 0.050 0.000 2.357 59 V HA 0.447 4.719 4.120 0.009 -0.146 0.284 59 V C 0.351 176.592 176.094 0.244 0.000 1.018 59 V CA -1.259 61.056 62.300 0.025 0.000 0.841 59 V CB 1.341 33.036 31.823 -0.215 0.000 0.991 59 V HN 0.423 8.624 8.190 0.018 0.000 0.437 60 T N 9.535 124.196 114.554 0.178 0.000 2.851 60 T HA 0.025 4.526 4.350 0.250 0.000 0.298 60 T C -1.187 173.668 174.700 0.259 0.000 0.977 60 T CA 1.014 63.242 62.100 0.213 0.000 1.126 60 T CB 0.437 69.366 68.868 0.101 0.000 0.916 60 T HN 0.616 8.819 8.240 0.097 0.095 0.529 61 F N 4.699 124.668 119.950 0.032 0.000 2.458 61 F HA 0.125 4.755 4.527 0.041 -0.078 0.330 61 F C 0.214 176.034 175.800 0.034 0.000 1.082 61 F CA -1.040 56.985 58.000 0.041 0.000 0.995 61 F CB 2.039 41.075 39.000 0.060 0.000 1.170 61 F HN -0.450 8.120 8.300 0.451 0.000 0.478 62 E N 0.956 121.235 120.200 0.132 0.000 2.045 62 E HA -0.330 4.052 4.350 0.055 0.000 0.212 62 E C 0.034 176.701 176.600 0.110 0.000 1.039 62 E CA 2.950 59.402 56.400 0.086 0.000 0.860 62 E CB 0.316 30.049 29.700 0.055 0.000 0.776 62 E HN 0.445 8.832 8.360 0.044 0.000 0.467 63 N N -4.197 114.585 118.700 0.137 0.000 2.815 63 N HA 0.153 4.944 4.740 0.084 0.000 0.315 63 N C 0.143 175.722 175.510 0.116 0.000 1.320 63 N CA -0.831 52.282 53.050 0.105 0.000 0.846 63 N CB 2.142 40.677 38.487 0.080 0.000 1.344 63 N HN -0.297 8.497 8.380 0.169 -0.313 0.593 64 I N 0.537 121.149 120.570 0.070 0.000 2.094 64 I HA -0.504 3.691 4.170 0.041 0.000 0.234 64 I C 0.959 177.094 176.117 0.030 0.000 1.063 64 I CA 4.440 65.766 61.300 0.043 0.000 1.328 64 I CB -0.538 37.477 38.000 0.026 0.000 1.058 64 I HN 0.161 8.406 8.210 0.058 0.000 0.400 65 D N -1.321 119.100 120.400 0.035 0.000 2.172 65 D HA -0.348 4.297 4.640 0.007 0.000 0.196 65 D C 1.758 178.087 176.300 0.049 0.000 0.999 65 D CA 3.637 57.655 54.000 0.029 0.000 0.856 65 D CB -1.291 39.531 40.800 0.036 0.000 0.934 65 D HN 0.246 8.638 8.370 0.037 0.000 0.453 66 D N -0.630 119.840 120.400 0.115 0.000 2.116 66 D HA -0.260 4.512 4.640 0.221 0.000 0.193 66 D C 1.776 178.199 176.300 0.205 0.000 0.998 66 D CA 2.916 57.066 54.000 0.249 0.000 0.836 66 D CB -0.903 40.108 40.800 0.351 0.000 0.951 66 D HN 0.284 8.708 8.370 0.112 0.014 0.449 67 A N -0.305 122.451 122.820 -0.107 0.000 1.832 67 A HA -0.278 2.599 4.320 -2.406 0.000 0.214 67 A C 1.547 178.852 177.584 -0.465 0.000 1.204 67 A CA 2.863 54.377 52.037 -0.871 0.000 0.606 67 A CB -0.302 18.360 19.000 -0.565 0.000 0.849 67 A HN -0.162 7.921 8.150 0.034 0.088 0.445 68 K N -0.995 119.276 120.400 -0.214 0.000 2.173 68 K HA -0.354 3.883 4.320 -0.138 0.000 0.207 68 K C 1.772 178.302 176.600 -0.117 0.000 1.046 68 K CA 2.673 58.881 56.287 -0.133 0.000 0.929 68 K CB -0.903 31.556 32.500 -0.068 0.000 0.720 68 K HN -0.285 7.872 8.250 -0.155 0.000 0.453 69 D N -1.420 118.929 120.400 -0.083 0.000 2.144 69 D HA -0.256 4.364 4.640 -0.033 0.000 0.199 69 D C 0.646 176.906 176.300 -0.066 0.000 0.984 69 D CA 2.578 56.558 54.000 -0.034 0.000 0.834 69 D CB 0.268 41.094 40.800 0.044 0.000 0.955 69 D HN -0.025 8.174 8.370 -0.075 0.126 0.465 70 A N -2.667 120.092 122.820 -0.102 0.000 2.030 70 A HA -0.034 4.188 4.320 -0.163 0.000 0.215 70 A C 1.540 178.947 177.584 -0.295 0.000 1.164 70 A CA 1.616 53.566 52.037 -0.145 0.000 0.697 70 A CB 0.230 19.290 19.000 0.100 0.000 0.827 70 A HN 0.096 8.020 8.150 -0.159 0.131 0.457 71 M N 0.686 120.154 119.600 -0.221 0.000 2.080 71 M HA -0.426 3.965 4.480 -0.149 0.000 0.260 71 M C 1.671 177.852 176.300 -0.199 0.000 1.068 71 M CA 3.905 59.100 55.300 -0.176 0.000 1.109 71 M CB 0.204 32.730 32.600 -0.122 0.000 1.342 71 M HN -0.051 8.011 8.290 -0.225 0.093 0.405 72 M N -4.826 114.667 119.600 -0.178 0.000 2.629 72 M HA -0.172 4.234 4.480 -0.124 0.000 0.257 72 M C 0.414 176.580 176.300 -0.223 0.000 1.071 72 M CA 2.494 57.700 55.300 -0.155 0.000 1.077 72 M CB -0.590 31.946 32.600 -0.108 0.000 1.423 72 M HN -0.314 7.881 8.290 -0.159 0.000 0.508 73 A N -0.663 121.923 122.820 -0.390 0.000 1.938 73 A HA -0.066 4.029 4.320 -0.376 0.000 0.207 73 A C 1.123 178.338 177.584 -0.616 0.000 1.292 73 A CA 1.160 52.826 52.037 -0.618 0.000 0.700 73 A CB 1.060 19.297 19.000 -1.273 0.000 0.947 73 A HN -0.159 7.523 8.150 -0.407 0.224 0.476 74 M N -2.619 116.582 119.600 -0.665 0.000 2.156 74 M HA -0.240 4.013 4.480 -0.379 0.000 0.264 74 M C 0.446 176.607 176.300 -0.232 0.000 1.067 74 M CA 0.073 55.112 55.300 -0.434 0.000 1.131 74 M CB 0.432 32.740 32.600 -0.487 0.000 1.368 74 M HN -0.202 7.661 8.290 -0.712 0.000 0.416 75 N N 0.233 118.817 118.700 -0.194 0.000 2.206 75 N HA -0.367 4.517 4.740 -0.101 -0.205 0.283 75 N C 0.173 175.621 175.510 -0.103 0.000 1.385 75 N CA 1.782 54.759 53.050 -0.121 0.000 1.002 75 N CB -0.426 38.001 38.487 -0.100 0.000 1.423 75 N HN -0.246 7.891 8.380 -0.226 0.107 0.488 76 G N 1.242 109.989 108.800 -0.089 0.000 2.255 76 G HA2 -0.339 3.585 3.960 -0.059 0.000 0.239 76 G HA3 -0.339 3.585 3.960 -0.059 0.000 0.239 76 G C -0.770 174.090 174.900 -0.066 0.000 1.083 76 G CA 0.203 45.262 45.100 -0.068 0.000 0.826 76 G HN 0.136 8.371 8.290 -0.093 0.000 0.493 77 K N -0.461 119.895 120.400 -0.074 0.000 2.303 77 K HA 0.396 4.691 4.320 -0.041 0.000 0.233 77 K C -1.504 175.072 176.600 -0.040 0.000 1.046 77 K CA -2.297 53.957 56.287 -0.054 0.000 0.895 77 K CB 3.821 36.283 32.500 -0.062 0.000 1.220 77 K HN -0.152 8.046 8.250 -0.086 0.000 0.470 78 S N 0.141 115.826 115.700 -0.025 0.000 2.667 78 S HA 0.157 4.728 4.470 -0.033 -0.121 0.304 78 S C -0.606 173.979 174.600 -0.024 0.000 1.135 78 S CA -1.198 56.986 58.200 -0.026 0.000 1.125 78 S CB 0.852 64.039 63.200 -0.023 0.000 0.996 78 S HN 0.209 8.510 8.310 -0.014 0.000 0.474 79 V N 7.348 127.245 119.914 -0.028 0.000 2.338 79 V HA -0.068 4.040 4.120 -0.019 0.000 0.255 79 V C -0.654 175.417 176.094 -0.038 0.000 1.082 79 V CA -0.183 62.102 62.300 -0.024 0.000 0.951 79 V CB -0.145 31.674 31.823 -0.006 0.000 1.102 79 V HN 0.463 8.634 8.190 -0.032 0.000 0.489 80 D N 7.137 127.515 120.400 -0.035 0.000 3.017 80 D HA -0.158 4.462 4.640 -0.033 0.000 0.220 80 D C -0.354 175.921 176.300 -0.042 0.000 1.141 80 D CA 0.774 54.750 54.000 -0.041 0.000 0.848 80 D CB -1.946 38.821 40.800 -0.055 0.000 1.102 80 D HN 0.048 8.401 8.370 -0.030 0.000 0.427 81 G N -3.296 105.483 108.800 -0.035 0.000 2.165 81 G HA2 -0.437 3.508 3.960 -0.025 0.000 0.226 81 G HA3 -0.437 3.506 3.960 -0.028 0.000 0.226 81 G C -0.762 174.116 174.900 -0.037 0.000 1.035 81 G CA -0.047 45.035 45.100 -0.031 0.000 0.744 81 G HN -0.457 7.788 8.290 -0.032 0.026 0.501 82 R N -1.790 118.684 120.500 -0.042 0.000 2.843 82 R HA 0.187 4.499 4.340 -0.046 0.000 0.232 82 R C -0.494 175.783 176.300 -0.037 0.000 1.305 82 R CA -1.260 54.812 56.100 -0.047 0.000 1.096 82 R CB 1.613 31.876 30.300 -0.061 0.000 1.455 82 R HN -0.442 7.877 8.270 -0.040 -0.073 0.520 83 Q N -1.841 117.936 119.800 -0.037 0.000 2.144 83 Q HA 0.162 4.482 4.340 -0.034 0.000 0.305 83 Q C -0.718 175.256 176.000 -0.043 0.000 0.876 83 Q CA -0.722 55.060 55.803 -0.034 0.000 1.130 83 Q CB 0.288 29.011 28.738 -0.025 0.000 1.267 83 Q HN 0.338 8.584 8.270 -0.040 0.000 0.433 84 I N -4.680 115.858 120.570 -0.053 0.000 3.004 84 I HA 0.168 4.354 4.170 -0.075 -0.060 0.287 84 I C -1.917 174.148 176.117 -0.086 0.000 1.144 84 I CA -0.428 60.828 61.300 -0.072 0.000 1.353 84 I CB 1.347 39.306 38.000 -0.069 0.000 1.417 84 I HN -0.693 7.487 8.210 -0.049 0.000 0.602 85 R N 0.504 120.927 120.500 -0.130 0.000 2.854 85 R HA 0.299 4.580 4.340 -0.100 0.000 0.271 85 R C -2.258 173.932 176.300 -0.183 0.000 0.996 85 R CA -1.173 54.848 56.100 -0.133 0.000 0.961 85 R CB 4.073 34.307 30.300 -0.111 0.000 1.182 85 R HN -0.260 7.908 8.270 -0.169 0.000 0.479 86 V N 1.488 121.328 119.914 -0.124 0.000 2.686 86 V HA 0.566 4.763 4.120 -0.155 -0.170 0.306 86 V C -1.358 174.715 176.094 -0.035 0.000 1.065 86 V CA -2.046 60.201 62.300 -0.090 0.000 0.894 86 V CB 2.635 34.445 31.823 -0.021 0.000 1.004 86 V HN 0.044 8.175 8.190 -0.097 0.000 0.424 87 D N 2.422 122.841 120.400 0.031 0.000 2.665 87 D HA 0.258 4.918 4.640 0.034 0.000 0.287 87 D C -1.578 174.805 176.300 0.139 0.000 1.266 87 D CA -1.557 52.496 54.000 0.087 0.000 0.830 87 D CB 4.110 44.991 40.800 0.135 0.000 1.356 87 D HN -0.252 8.136 8.370 0.031 0.000 0.437 88 Q N 1.282 121.140 119.800 0.098 0.000 2.242 88 Q HA -0.257 4.125 4.340 0.069 0.000 0.284 88 Q C -0.104 175.980 176.000 0.141 0.000 1.130 88 Q CA 2.026 57.881 55.803 0.087 0.000 0.940 88 Q CB -0.885 27.879 28.738 0.043 0.000 1.146 88 Q HN 0.457 8.768 8.270 0.069 0.000 0.388 89 A N 6.265 129.191 122.820 0.178 0.000 1.835 89 A HA 0.037 4.514 4.320 0.262 0.000 0.213 89 A C -0.259 177.370 177.584 0.075 0.000 1.210 89 A CA 0.950 53.116 52.037 0.214 0.000 0.605 89 A CB 0.613 19.816 19.000 0.338 0.000 0.860 89 A HN 0.333 8.577 8.150 0.156 0.000 0.447 90 G N -1.993 106.837 108.800 0.051 0.000 2.247 90 G HA2 -0.134 3.830 3.960 0.008 0.000 0.229 90 G HA3 -0.134 3.818 3.960 -0.012 0.000 0.229 90 G C -2.708 172.190 174.900 -0.004 0.000 1.345 90 G CA -0.551 44.553 45.100 0.007 0.000 1.100 90 G HN -0.650 7.682 8.290 0.070 0.000 0.473 91 K N 2.407 122.793 120.400 -0.024 0.000 2.545 91 K HA 0.309 4.616 4.320 -0.022 0.000 0.252 91 K C -1.357 175.214 176.600 -0.048 0.000 0.948 91 K CA -0.781 55.489 56.287 -0.028 0.000 0.827 91 K CB 0.830 33.320 32.500 -0.016 0.000 1.128 91 K HN 0.177 8.410 8.250 -0.029 0.000 0.429 92 S N 5.369 121.030 115.700 -0.066 0.000 2.750 92 S HA 0.220 4.653 4.470 -0.063 0.000 0.276 92 S C -1.880 172.677 174.600 -0.072 0.000 1.165 92 S CA -0.004 58.147 58.200 -0.081 0.000 1.047 92 S CB 1.301 64.423 63.200 -0.130 0.000 1.056 92 S HN 0.332 8.604 8.310 -0.064 0.000 0.481 93 S N 2.626 118.297 115.700 -0.049 0.000 2.565 93 S HA 0.136 4.580 4.470 -0.044 0.000 0.269 93 S C -2.121 172.462 174.600 -0.027 0.000 1.153 93 S CA -0.922 57.255 58.200 -0.037 0.000 0.835 93 S CB 1.668 64.853 63.200 -0.026 0.000 1.122 93 S HN -0.001 8.283 8.310 -0.043 0.000 0.462 94 D N 1.291 121.678 120.400 -0.022 0.000 2.248 94 D HA 0.153 4.783 4.640 -0.017 0.000 0.246 94 D C -0.641 175.652 176.300 -0.012 0.000 1.027 94 D CA -0.681 53.310 54.000 -0.016 0.000 0.853 94 D CB 0.483 41.274 40.800 -0.015 0.000 1.243 94 D HN -0.042 8.315 8.370 -0.022 0.000 0.462 95 N N 0.120 118.814 118.700 -0.010 0.000 2.374 95 N HA -0.150 4.586 4.740 -0.007 0.000 0.241 95 N C -0.093 175.414 175.510 -0.006 0.000 1.262 95 N CA 0.622 53.667 53.050 -0.007 0.000 0.880 95 N CB 0.885 39.369 38.487 -0.006 0.000 1.105 95 N HN 0.167 8.541 8.380 -0.010 0.000 0.438 96 R N 1.321 121.818 120.500 -0.004 0.000 2.644 96 R HA 0.175 4.512 4.340 -0.004 0.000 0.257 96 R C -2.271 174.028 176.300 -0.003 0.000 1.082 96 R CA -0.470 55.628 56.100 -0.004 0.000 0.927 96 R CB 1.661 31.959 30.300 -0.004 0.000 1.258 96 R HN 0.507 8.775 8.270 -0.004 0.000 0.459 97 S N 3.204 118.903 115.700 -0.002 0.000 2.569 97 S HA 0.329 4.799 4.470 -0.001 0.000 0.280 97 S C -1.867 172.732 174.600 -0.001 0.000 1.111 97 S CA 0.134 58.333 58.200 -0.002 0.000 0.887 97 S CB 0.796 63.995 63.200 -0.001 0.000 1.095 97 S HN 0.323 8.632 8.310 -0.002 0.000 0.476 98 G N 2.185 110.985 108.800 -0.001 0.000 2.642 98 G HA2 0.463 4.422 3.960 -0.001 0.000 0.293 98 G HA3 0.463 4.422 3.960 -0.001 0.000 0.293 98 G C -2.391 172.509 174.900 -0.001 0.000 1.341 98 G CA -0.779 44.321 45.100 -0.001 0.000 0.916 98 G HN 0.018 8.307 8.290 -0.001 0.000 0.474 99 P HA 0.374 4.794 4.420 -0.000 0.000 0.272 99 P C -1.117 176.182 177.300 -0.000 0.000 1.230 99 P CA -0.432 62.668 63.100 -0.000 0.000 0.788 99 P CB 1.324 33.024 31.700 -0.000 0.000 0.949 100 S N -1.091 114.609 115.700 -0.000 0.000 3.066 100 S HA 0.096 4.566 4.470 -0.000 0.000 0.235 100 S C 0.313 174.913 174.600 -0.000 0.000 0.995 100 S CA 0.724 58.923 58.200 -0.000 0.000 0.835 100 S CB 0.587 63.787 63.200 0.000 0.000 0.814 100 S HN -0.007 8.303 8.310 -0.000 0.000 0.594 101 S N 2.048 117.748 115.700 -0.000 0.000 2.525 101 S HA 0.182 4.652 4.470 -0.000 0.000 0.278 101 S C -0.397 174.203 174.600 -0.000 0.000 1.234 101 S CA 0.055 58.255 58.200 -0.000 0.000 1.058 101 S CB 0.101 63.301 63.200 0.000 0.000 0.983 101 S HN -0.306 8.004 8.310 -0.000 0.000 0.495 102 G N 0.000 108.800 108.800 -0.000 0.000 5.446 102 G HA2 0.000 nan 3.960 nan 0.000 0.244 102 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 102 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 102 G HN 0.000 8.290 8.290 -0.000 0.000 0.925