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 2d04_1_H DATA FIRST_RESID 1 DATA SEQUENCE DNVLLSGQTL HADHSLQAGA YTLTIQNKcN LVKYQNGRQI WASNTDRRGS DATA SEQUENCE GcRLTLLSDG NLVIYDHNNN DVWGSACWGD NGKYALVLQK DGRFVIYGPV DATA SEQUENCE LWSLGPNGCR R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.337 176.300 0.062 0.000 2.045 1 D CA 0.000 54.035 54.000 0.058 0.000 0.868 1 D CB 0.000 40.839 40.800 0.064 0.000 0.688 2 N N 1.848 120.586 118.700 0.063 0.000 2.235 2 N HA 0.134 4.874 4.740 -0.000 0.000 0.231 2 N C -0.881 174.675 175.510 0.076 0.000 1.177 2 N CA -0.065 53.028 53.050 0.072 0.000 0.874 2 N CB 0.728 39.263 38.487 0.079 0.000 1.097 2 N HN 0.090 nan 8.380 nan 0.000 0.518 3 V N 0.857 120.812 119.914 0.069 0.000 2.789 3 V HA 0.524 4.643 4.120 -0.000 0.000 0.311 3 V C -0.982 175.153 176.094 0.067 0.000 1.073 3 V CA -0.988 61.357 62.300 0.075 0.000 0.921 3 V CB 2.170 34.034 31.823 0.069 0.000 1.009 3 V HN 0.125 nan 8.190 nan 0.000 0.426 4 L N 4.930 126.198 121.223 0.075 0.000 2.415 4 L HA 0.607 4.946 4.340 -0.000 0.000 0.268 4 L C -0.726 176.194 176.870 0.084 0.000 0.984 4 L CA 0.140 55.018 54.840 0.063 0.000 0.853 4 L CB 1.094 43.180 42.059 0.045 0.000 1.215 4 L HN 0.570 nan 8.230 nan 0.000 0.419 5 L N 2.780 124.050 121.223 0.078 0.000 2.439 5 L HA 0.387 4.726 4.340 -0.000 0.000 0.259 5 L C 1.688 178.617 176.870 0.098 0.000 1.129 5 L CA -0.344 54.553 54.840 0.095 0.000 0.803 5 L CB 1.406 43.511 42.059 0.077 0.000 1.161 5 L HN 0.713 nan 8.230 nan 0.000 0.462 6 S N 1.710 117.489 115.700 0.131 0.000 2.401 6 S HA -0.244 4.226 4.470 -0.000 0.000 0.236 6 S C 1.524 176.179 174.600 0.092 0.000 1.058 6 S CA 2.205 60.488 58.200 0.138 0.000 1.151 6 S CB -0.464 62.844 63.200 0.180 0.000 1.049 6 S HN 0.976 nan 8.310 nan 0.000 0.432 7 G N 1.354 110.200 108.800 0.076 0.000 2.848 7 G HA2 0.088 4.048 3.960 -0.000 0.000 0.208 7 G HA3 0.088 4.048 3.960 -0.000 0.000 0.208 7 G C 0.374 175.302 174.900 0.046 0.000 1.152 7 G CA -0.080 45.055 45.100 0.058 0.000 0.789 7 G HN 0.570 nan 8.290 nan 0.000 0.531 8 Q N -0.425 119.401 119.800 0.044 0.000 2.185 8 Q HA 0.597 4.937 4.340 -0.000 0.000 0.225 8 Q C -0.908 175.086 176.000 -0.011 0.000 0.983 8 Q CA -0.365 55.453 55.803 0.025 0.000 0.950 8 Q CB 1.046 29.804 28.738 0.032 0.000 1.176 8 Q HN -0.008 nan 8.270 nan 0.000 0.510 9 T N 0.842 115.353 114.554 -0.072 0.000 2.876 9 T HA 0.398 4.748 4.350 -0.000 0.000 0.289 9 T C -1.007 173.540 174.700 -0.256 0.000 1.014 9 T CA -0.707 61.266 62.100 -0.212 0.000 0.986 9 T CB 0.954 69.558 68.868 -0.440 0.000 1.021 9 T HN 0.342 nan 8.240 nan 0.000 0.458 10 L N 4.293 125.399 121.223 -0.194 0.000 2.257 10 L HA 0.399 4.739 4.340 -0.000 0.000 0.290 10 L C 0.110 176.909 176.870 -0.119 0.000 1.044 10 L CA -0.631 54.156 54.840 -0.089 0.000 0.810 10 L CB 0.321 42.368 42.059 -0.020 0.000 1.193 10 L HN 0.681 nan 8.230 nan 0.000 0.425 11 H N 2.938 122.008 119.070 0.000 0.000 2.509 11 H HA 0.226 4.781 4.556 -0.000 0.000 0.359 11 H C 0.330 175.737 175.328 0.132 0.000 1.253 11 H CA -0.387 55.667 56.048 0.010 0.000 1.373 11 H CB 1.271 30.958 29.762 -0.125 0.000 1.555 11 H HN 0.728 nan 8.280 nan 0.000 0.586 12 A N 1.396 124.373 122.820 0.261 0.000 2.592 12 A HA -0.139 4.181 4.320 -0.000 0.000 0.250 12 A C 0.456 178.174 177.584 0.222 0.000 1.017 12 A CA 0.552 52.704 52.037 0.192 0.000 0.794 12 A CB -0.577 18.515 19.000 0.153 0.000 0.917 12 A HN 0.856 nan 8.150 nan 0.000 0.515 13 D N -0.376 120.095 120.400 0.119 0.000 3.059 13 D HA -0.145 4.495 4.640 -0.000 0.000 0.213 13 D C 0.259 176.548 176.300 -0.017 0.000 1.144 13 D CA 1.912 55.937 54.000 0.042 0.000 0.975 13 D CB -1.550 39.252 40.800 0.003 0.000 1.125 13 D HN 0.880 nan 8.370 nan 0.000 0.412 14 H N -0.344 118.752 119.070 0.044 0.000 2.547 14 H HA 0.513 5.069 4.556 -0.000 0.000 0.362 14 H C 0.855 176.199 175.328 0.027 0.000 1.181 14 H CA 0.804 56.878 56.048 0.043 0.000 1.376 14 H CB 1.374 31.183 29.762 0.078 0.000 1.488 14 H HN 0.192 nan 8.280 nan 0.000 0.583 15 S N 1.555 117.305 115.700 0.083 0.000 2.565 15 S HA 0.439 4.909 4.470 -0.000 0.000 0.269 15 S C -0.948 173.688 174.600 0.061 0.000 1.153 15 S CA -1.058 57.177 58.200 0.057 0.000 0.835 15 S CB 1.433 64.649 63.200 0.026 0.000 1.122 15 S HN 0.389 nan 8.310 nan 0.000 0.462 16 L N 1.457 122.712 121.223 0.053 0.000 2.399 16 L HA 0.700 5.040 4.340 -0.000 0.000 0.265 16 L C 0.015 176.929 176.870 0.073 0.000 1.089 16 L CA -0.479 54.396 54.840 0.058 0.000 0.802 16 L CB 1.446 43.530 42.059 0.042 0.000 1.180 16 L HN 0.916 nan 8.230 nan 0.000 0.454 17 Q N 1.884 121.730 119.800 0.078 0.000 2.309 17 Q HA 0.757 5.097 4.340 -0.000 0.000 0.273 17 Q C -1.984 174.077 176.000 0.102 0.000 1.040 17 Q CA -0.762 55.096 55.803 0.092 0.000 0.834 17 Q CB 2.448 31.221 28.738 0.058 0.000 1.345 17 Q HN 0.705 nan 8.270 nan 0.000 0.414 18 A N 2.612 125.518 122.820 0.142 0.000 2.442 18 A HA 0.755 5.075 4.320 -0.000 0.000 0.284 18 A C 0.538 178.225 177.584 0.173 0.000 1.058 18 A CA 0.198 52.322 52.037 0.144 0.000 0.738 18 A CB 0.952 20.042 19.000 0.150 0.000 1.242 18 A HN 1.564 nan 8.150 nan 0.000 0.421 19 G N 1.929 110.793 108.800 0.105 0.000 2.665 19 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.326 19 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.326 19 G C 1.437 176.343 174.900 0.010 0.000 1.231 19 G CA 1.577 46.718 45.100 0.070 0.000 0.992 19 G HN 2.273 nan 8.290 nan 0.000 0.549 20 A N -0.828 121.938 122.820 -0.091 0.000 2.208 20 A HA 0.572 4.892 4.320 -0.000 0.000 0.209 20 A C 0.780 178.134 177.584 -0.383 0.000 1.161 20 A CA 1.146 53.003 52.037 -0.301 0.000 0.782 20 A CB -0.063 18.641 19.000 -0.494 0.000 0.816 20 A HN 0.631 nan 8.150 nan 0.000 0.477 21 Y N -1.044 119.299 120.300 0.073 0.000 2.453 21 Y HA 0.590 5.139 4.550 -0.001 0.000 0.326 21 Y C 0.318 176.285 175.900 0.112 0.000 1.186 21 Y CA -0.572 57.591 58.100 0.105 0.000 1.200 21 Y CB 1.596 40.119 38.460 0.106 0.000 1.247 21 Y HN -0.094 nan 8.280 nan 0.000 0.482 22 T N 2.873 117.639 114.554 0.353 0.000 3.109 22 T HA 0.319 4.668 4.350 -0.000 0.000 0.311 22 T C -1.726 173.160 174.700 0.311 0.000 1.011 22 T CA -0.516 61.734 62.100 0.251 0.000 1.026 22 T CB 1.014 69.962 68.868 0.133 0.000 1.047 22 T HN 0.342 nan 8.240 nan 0.000 0.448 23 L N 3.917 125.252 121.223 0.187 0.000 2.277 23 L HA 0.567 4.907 4.340 -0.000 0.000 0.284 23 L C -0.209 176.725 176.870 0.106 0.000 1.028 23 L CA 0.170 55.090 54.840 0.134 0.000 0.835 23 L CB 0.798 42.831 42.059 -0.042 0.000 1.215 23 L HN 0.622 nan 8.230 nan 0.000 0.425 24 T N 5.638 120.308 114.554 0.192 0.000 2.795 24 T HA 0.451 4.801 4.350 -0.000 0.000 0.282 24 T C -0.364 174.374 174.700 0.064 0.000 0.980 24 T CA -0.185 61.991 62.100 0.127 0.000 1.012 24 T CB 1.170 70.140 68.868 0.170 0.000 0.936 24 T HN 0.428 nan 8.240 nan 0.000 0.457 25 I N 3.556 124.140 120.570 0.023 0.000 2.325 25 I HA 0.280 4.450 4.170 -0.000 0.000 0.291 25 I C 0.008 176.133 176.117 0.013 0.000 1.019 25 I CA -0.131 61.161 61.300 -0.013 0.000 1.302 25 I CB 0.710 38.698 38.000 -0.020 0.000 1.401 25 I HN 0.549 nan 8.210 nan 0.000 0.485 26 Q N 4.639 124.435 119.800 -0.008 0.000 2.230 26 Q HA 0.186 4.526 4.340 -0.000 0.000 0.248 26 Q C 0.751 176.750 176.000 -0.001 0.000 0.915 26 Q CA -0.291 55.513 55.803 0.002 0.000 0.900 26 Q CB 1.348 30.082 28.738 -0.007 0.000 1.229 26 Q HN 0.767 nan 8.270 nan 0.000 0.439 27 N N 2.055 120.761 118.700 0.010 0.000 2.036 27 N HA -0.210 4.530 4.740 -0.000 0.000 0.195 27 N C -0.038 175.460 175.510 -0.019 0.000 1.037 27 N CA 1.683 54.738 53.050 0.008 0.000 0.855 27 N CB 0.156 38.653 38.487 0.016 0.000 1.033 27 N HN 0.346 nan 8.380 nan 0.000 0.423 28 K N 0.085 120.471 120.400 -0.025 0.000 3.277 28 K HA 0.227 4.547 4.320 -0.000 0.000 0.280 28 K C -0.017 176.554 176.600 -0.049 0.000 1.182 28 K CA 0.227 56.490 56.287 -0.039 0.000 1.219 28 K CB -0.646 31.834 32.500 -0.034 0.000 1.373 28 K HN 0.298 nan 8.250 nan 0.000 0.392 29 c N -0.645 117.926 118.600 -0.050 0.000 4.301 29 c HA -0.218 4.352 4.570 -0.000 0.000 0.284 29 c C 0.521 174.541 174.090 -0.117 0.000 1.517 29 c CA 0.247 56.536 56.329 -0.066 0.000 1.925 29 c CB -2.925 39.557 42.510 -0.047 0.000 1.531 29 c HN 0.819 nan 8.230 nan 0.000 0.756 30 N N 0.620 119.246 118.700 -0.123 0.000 2.406 30 N HA 0.437 5.177 4.740 -0.000 0.000 0.251 30 N C -0.240 175.148 175.510 -0.203 0.000 1.069 30 N CA -0.504 52.431 53.050 -0.191 0.000 0.947 30 N CB 0.348 38.741 38.487 -0.158 0.000 1.111 30 N HN 0.500 nan 8.380 nan 0.000 0.497 31 L N 5.823 126.857 121.223 -0.315 0.000 2.325 31 L HA 0.290 4.630 4.340 -0.000 0.000 0.284 31 L C -1.046 175.703 176.870 -0.202 0.000 1.089 31 L CA -0.180 54.514 54.840 -0.243 0.000 0.836 31 L CB 0.651 42.500 42.059 -0.349 0.000 1.184 31 L HN 0.169 nan 8.230 nan 0.000 0.444 32 V N 5.341 125.208 119.914 -0.077 0.000 2.483 32 V HA 0.466 4.586 4.120 -0.000 0.000 0.295 32 V C 0.066 176.155 176.094 -0.009 0.000 1.035 32 V CA -0.829 61.401 62.300 -0.118 0.000 0.896 32 V CB 1.504 33.221 31.823 -0.178 0.000 0.986 32 V HN 0.698 nan 8.190 nan 0.000 0.447 33 K N 2.956 123.352 120.400 -0.007 0.000 2.207 33 K HA 0.610 4.929 4.320 -0.000 0.000 0.255 33 K C -1.938 174.588 176.600 -0.123 0.000 0.941 33 K CA -0.544 55.824 56.287 0.134 0.000 0.825 33 K CB 1.561 34.281 32.500 0.367 0.000 1.119 33 K HN 0.624 nan 8.250 nan 0.000 0.430 34 Y N 0.884 121.311 120.300 0.211 0.000 2.462 34 Y HA 0.256 4.806 4.550 -0.000 0.000 0.346 34 Y C -0.248 175.771 175.900 0.198 0.000 0.976 34 Y CA -0.790 57.411 58.100 0.169 0.000 1.044 34 Y CB 2.229 40.745 38.460 0.094 0.000 1.230 34 Y HN 0.485 nan 8.280 nan 0.000 0.455 35 Q N 2.518 122.483 119.800 0.275 0.000 2.333 35 Q HA 0.341 4.681 4.340 -0.000 0.000 0.265 35 Q C -0.437 175.575 176.000 0.020 0.000 0.989 35 Q CA -0.430 55.416 55.803 0.070 0.000 0.842 35 Q CB 0.604 29.388 28.738 0.076 0.000 1.262 35 Q HN 0.757 nan 8.270 nan 0.000 0.451 36 N N 3.095 121.745 118.700 -0.083 0.000 2.710 36 N HA -0.279 4.461 4.740 -0.000 0.000 0.249 36 N C 0.496 176.011 175.510 0.007 0.000 1.059 36 N CA 1.504 54.522 53.050 -0.053 0.000 0.720 36 N CB -0.993 37.455 38.487 -0.065 0.000 0.983 36 N HN 1.068 nan 8.380 nan 0.000 0.544 37 G N -1.128 107.701 108.800 0.048 0.000 2.299 37 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.237 37 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.237 37 G C 0.030 175.047 174.900 0.196 0.000 1.027 37 G CA 0.381 45.509 45.100 0.046 0.000 0.619 37 G HN 0.499 nan 8.290 nan 0.000 0.513 38 R N 1.058 121.675 120.500 0.194 0.000 2.297 38 R HA 0.466 4.805 4.340 -0.000 0.000 0.308 38 R C 0.401 176.823 176.300 0.204 0.000 1.029 38 R CA -0.559 55.660 56.100 0.199 0.000 0.929 38 R CB 1.095 31.455 30.300 0.100 0.000 1.046 38 R HN 0.479 nan 8.270 nan 0.000 0.461 39 Q N 3.019 122.880 119.800 0.102 0.000 2.283 39 Q HA -0.039 4.301 4.340 -0.000 0.000 0.301 39 Q C 0.599 176.566 176.000 -0.055 0.000 1.063 39 Q CA 0.703 56.392 55.803 -0.191 0.000 0.952 39 Q CB 0.403 29.034 28.738 -0.179 0.000 1.166 39 Q HN 0.840 nan 8.270 nan 0.000 0.381 40 I N 0.735 121.288 120.570 -0.029 0.000 4.442 40 I HA 0.554 4.724 4.170 -0.000 0.000 0.331 40 I C -0.606 175.612 176.117 0.169 0.000 1.364 40 I CA -0.675 60.676 61.300 0.085 0.000 1.207 40 I CB 0.371 38.463 38.000 0.153 0.000 1.298 40 I HN 0.618 nan 8.210 nan 0.000 0.463 41 W N 1.627 122.861 121.300 -0.110 0.000 3.161 41 W HA 0.707 5.367 4.660 -0.000 0.000 0.314 41 W C -2.117 174.328 176.519 -0.124 0.000 1.245 41 W CA -0.256 57.043 57.345 -0.077 0.000 1.191 41 W CB 1.457 30.909 29.460 -0.014 0.000 1.392 41 W HN 0.073 nan 8.180 nan 0.000 0.568 42 A N 1.307 123.315 122.820 -1.353 0.000 2.604 42 A HA 0.503 4.823 4.320 -0.000 0.000 0.295 42 A C 0.264 176.720 177.584 -1.880 0.000 1.067 42 A CA -0.016 51.235 52.037 -1.310 0.000 0.683 42 A CB 1.035 19.641 19.000 -0.657 0.000 1.281 42 A HN 1.057 nan 8.150 nan 0.000 0.407 43 S N 1.324 116.196 115.700 -1.381 0.000 2.442 43 S HA -0.080 4.389 4.470 -0.000 0.000 0.236 43 S C 0.712 174.961 174.600 -0.585 0.000 1.007 43 S CA 0.912 58.451 58.200 -1.102 0.000 0.965 43 S CB -0.383 62.101 63.200 -1.193 0.000 0.773 43 S HN 1.012 nan 8.310 nan 0.000 0.504 44 N N 1.132 119.523 118.700 -0.516 0.000 2.754 44 N HA -0.117 4.623 4.740 -0.000 0.000 0.248 44 N C 0.169 175.574 175.510 -0.174 0.000 1.093 44 N CA 1.383 54.259 53.050 -0.290 0.000 0.699 44 N CB -1.903 36.450 38.487 -0.223 0.000 1.016 44 N HN 0.862 nan 8.380 nan 0.000 0.552 45 T N -4.051 110.379 114.554 -0.205 0.000 3.266 45 T HA 0.116 4.465 4.350 -0.000 0.000 0.278 45 T C 0.081 174.719 174.700 -0.104 0.000 1.010 45 T CA -0.573 61.460 62.100 -0.112 0.000 0.909 45 T CB 0.904 69.715 68.868 -0.096 0.000 1.122 45 T HN 0.050 nan 8.240 nan 0.000 0.536 46 D N 2.311 122.642 120.400 -0.115 0.000 2.449 46 D HA 0.036 4.676 4.640 -0.000 0.000 0.236 46 D C 0.776 177.042 176.300 -0.057 0.000 1.149 46 D CA 0.432 54.379 54.000 -0.088 0.000 0.878 46 D CB 0.352 41.102 40.800 -0.083 0.000 1.198 46 D HN 0.402 nan 8.370 nan 0.000 0.446 47 R N 0.716 121.188 120.500 -0.047 0.000 3.333 47 R HA -0.240 4.099 4.340 -0.000 0.000 0.256 47 R C 0.011 176.295 176.300 -0.028 0.000 1.010 47 R CA 1.094 57.174 56.100 -0.034 0.000 0.680 47 R CB -1.165 29.118 30.300 -0.027 0.000 1.102 47 R HN 0.581 nan 8.270 nan 0.000 0.440 48 R N -0.314 120.169 120.500 -0.029 0.000 2.688 48 R HA 0.374 4.714 4.340 -0.000 0.000 0.396 48 R C -0.063 176.230 176.300 -0.012 0.000 1.081 48 R CA 0.140 56.232 56.100 -0.013 0.000 1.093 48 R CB 0.973 31.272 30.300 -0.003 0.000 1.338 48 R HN 0.288 nan 8.270 nan 0.000 0.613 49 G N -0.251 108.528 108.800 -0.035 0.000 2.336 49 G HA2 0.234 4.193 3.960 -0.000 0.000 0.300 49 G HA3 0.234 4.193 3.960 -0.000 0.000 0.300 49 G C -1.840 172.990 174.900 -0.117 0.000 1.375 49 G CA -0.222 44.838 45.100 -0.067 0.000 0.885 49 G HN 0.182 nan 8.290 nan 0.000 0.599 50 S N -1.694 113.858 115.700 -0.247 0.000 2.564 50 S HA 0.718 5.188 4.470 -0.000 0.000 0.274 50 S C 0.816 175.189 174.600 -0.378 0.000 1.124 50 S CA 1.052 59.096 58.200 -0.260 0.000 0.869 50 S CB 1.194 64.262 63.200 -0.219 0.000 1.105 50 S HN 2.832 nan 8.310 nan 0.000 0.472 51 G N 1.428 110.140 108.800 -0.147 0.000 2.176 51 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.252 51 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.252 51 G C 0.478 175.395 174.900 0.028 0.000 1.024 51 G CA 0.041 45.131 45.100 -0.017 0.000 0.755 51 G HN 0.976 nan 8.290 nan 0.000 0.507 52 c N 0.376 118.977 118.600 0.002 0.000 2.703 52 c HA 0.667 5.236 4.570 -0.000 0.000 0.411 52 c C 1.075 175.200 174.090 0.058 0.000 1.290 52 c CA 0.532 56.878 56.329 0.028 0.000 2.054 52 c CB -0.040 42.466 42.510 -0.007 0.000 2.732 52 c HN 0.909 nan 8.230 nan 0.000 0.650 53 R N 1.498 122.032 120.500 0.055 0.000 2.733 53 R HA 0.797 5.137 4.340 -0.000 0.000 0.272 53 R C -2.060 174.240 176.300 -0.000 0.000 1.029 53 R CA -0.948 55.171 56.100 0.032 0.000 0.888 53 R CB 0.923 31.240 30.300 0.029 0.000 1.251 53 R HN 0.410 nan 8.270 nan 0.000 0.464 54 L N 1.036 122.238 121.223 -0.036 0.000 2.356 54 L HA 0.656 4.996 4.340 -0.000 0.000 0.277 54 L C -1.103 175.744 176.870 -0.038 0.000 0.996 54 L CA 0.233 55.050 54.840 -0.039 0.000 0.822 54 L CB 2.229 44.261 42.059 -0.046 0.000 1.256 54 L HN 0.943 nan 8.230 nan 0.000 0.413 55 T N 2.280 116.822 114.554 -0.020 0.000 2.909 55 T HA 0.614 4.964 4.350 -0.000 0.000 0.299 55 T C -1.113 173.601 174.700 0.023 0.000 1.073 55 T CA -0.733 61.374 62.100 0.011 0.000 0.999 55 T CB 1.486 70.395 68.868 0.068 0.000 1.098 55 T HN 0.536 nan 8.240 nan 0.000 0.477 56 L N 3.094 124.340 121.223 0.039 0.000 2.272 56 L HA 0.616 4.956 4.340 -0.000 0.000 0.289 56 L C -0.456 176.443 176.870 0.049 0.000 1.032 56 L CA -0.753 54.114 54.840 0.045 0.000 0.810 56 L CB 0.199 42.300 42.059 0.070 0.000 1.205 56 L HN 0.828 nan 8.230 nan 0.000 0.422 57 L N 2.503 123.742 121.223 0.026 0.000 2.895 57 L HA 0.332 4.672 4.340 -0.000 0.000 0.168 57 L C 1.461 178.359 176.870 0.046 0.000 1.252 57 L CA -0.005 54.857 54.840 0.038 0.000 1.305 57 L CB 0.151 42.223 42.059 0.021 0.000 2.208 57 L HN 0.701 nan 8.230 nan 0.000 0.503 58 S N -1.010 114.719 115.700 0.049 0.000 2.503 58 S HA -0.043 4.427 4.470 -0.000 0.000 0.217 58 S C 0.636 175.314 174.600 0.130 0.000 0.999 58 S CA 0.502 58.767 58.200 0.109 0.000 0.914 58 S CB -0.265 62.982 63.200 0.079 0.000 0.782 58 S HN 0.732 nan 8.310 nan 0.000 0.520 59 D N -0.652 119.740 120.400 -0.013 0.000 2.424 59 D HA 0.350 4.990 4.640 -0.000 0.000 0.220 59 D C 1.108 177.153 176.300 -0.426 0.000 1.150 59 D CA 0.479 54.450 54.000 -0.048 0.000 0.831 59 D CB -0.359 40.458 40.800 0.028 0.000 0.981 59 D HN 0.264 nan 8.370 nan 0.000 0.500 60 G N 0.307 108.644 108.800 -0.772 0.000 2.159 60 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.256 60 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.256 60 G C 0.030 174.744 174.900 -0.310 0.000 0.977 60 G CA -0.005 44.504 45.100 -0.985 0.000 0.652 60 G HN 0.559 nan 8.290 nan 0.000 0.531 61 N N -0.416 118.205 118.700 -0.131 0.000 2.525 61 N HA 0.541 5.281 4.740 -0.000 0.000 0.271 61 N C -0.283 175.218 175.510 -0.015 0.000 1.194 61 N CA -0.504 52.544 53.050 -0.003 0.000 0.964 61 N CB 0.561 39.081 38.487 0.055 0.000 1.126 61 N HN 0.286 nan 8.380 nan 0.000 0.452 62 L N 4.841 126.073 121.223 0.015 0.000 2.318 62 L HA 0.581 4.920 4.340 -0.000 0.000 0.277 62 L C -1.255 175.653 176.870 0.063 0.000 1.008 62 L CA -0.527 54.350 54.840 0.062 0.000 0.846 62 L CB 1.047 43.195 42.059 0.149 0.000 1.220 62 L HN 0.302 nan 8.230 nan 0.000 0.423 63 V N 6.057 125.956 119.914 -0.025 0.000 3.046 63 V HA 0.612 4.732 4.120 -0.000 0.000 0.316 63 V C -0.472 175.505 176.094 -0.195 0.000 1.104 63 V CA -0.710 61.514 62.300 -0.125 0.000 1.006 63 V CB 2.448 34.033 31.823 -0.396 0.000 1.058 63 V HN 0.670 nan 8.190 nan 0.000 0.440 64 I N 4.607 125.097 120.570 -0.134 0.000 2.339 64 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 64 I C -1.317 174.644 176.117 -0.259 0.000 0.994 64 I CA -0.311 60.913 61.300 -0.126 0.000 1.191 64 I CB 1.304 39.331 38.000 0.045 0.000 1.343 64 I HN 0.536 nan 8.210 nan 0.000 0.458 65 Y N 4.034 124.372 120.300 0.063 0.000 2.509 65 Y HA 0.404 4.954 4.550 -0.000 0.000 0.341 65 Y C 0.085 176.005 175.900 0.033 0.000 1.038 65 Y CA -1.322 56.807 58.100 0.048 0.000 1.089 65 Y CB 1.126 39.611 38.460 0.041 0.000 1.241 65 Y HN 0.530 nan 8.280 nan 0.000 0.468 66 D N -0.864 119.667 120.400 0.219 0.000 2.442 66 D HA 0.087 4.727 4.640 -0.000 0.000 0.254 66 D C 0.825 177.213 176.300 0.146 0.000 1.069 66 D CA -0.545 53.505 54.000 0.084 0.000 1.017 66 D CB 0.317 41.109 40.800 -0.013 0.000 1.172 66 D HN 0.738 nan 8.370 nan 0.000 0.561 67 H N -0.685 118.432 119.070 0.078 0.000 2.539 67 H HA -0.054 4.502 4.556 -0.000 0.000 0.292 67 H C 0.014 175.364 175.328 0.036 0.000 1.069 67 H CA 1.346 57.429 56.048 0.058 0.000 1.244 67 H CB -1.084 28.706 29.762 0.047 0.000 1.365 67 H HN 0.456 nan 8.280 nan 0.000 0.575 68 N N 0.234 119.144 118.700 0.350 0.000 2.214 68 N HA 0.026 4.766 4.740 -0.000 0.000 0.214 68 N C -0.701 174.853 175.510 0.073 0.000 1.132 68 N CA 0.026 53.176 53.050 0.167 0.000 0.856 68 N CB 0.355 38.945 38.487 0.172 0.000 1.020 68 N HN 0.143 nan 8.380 nan 0.000 0.509 69 N N 0.821 119.560 118.700 0.066 0.000 2.771 69 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 69 N C -1.599 173.932 175.510 0.034 0.000 1.069 69 N CA 0.666 53.678 53.050 -0.063 0.000 0.688 69 N CB -1.754 36.606 38.487 -0.211 0.000 0.928 69 N HN 0.360 nan 8.380 nan 0.000 0.551 70 N N 1.109 119.935 118.700 0.211 0.000 2.392 70 N HA 0.199 4.939 4.740 -0.000 0.000 0.283 70 N C -0.828 174.890 175.510 0.346 0.000 1.003 70 N CA -0.768 52.423 53.050 0.235 0.000 0.892 70 N CB 1.027 39.596 38.487 0.136 0.000 1.193 70 N HN 0.124 nan 8.380 nan 0.000 0.487 71 D N 0.976 121.573 120.400 0.328 0.000 2.455 71 D HA -0.013 4.627 4.640 -0.000 0.000 0.241 71 D C 0.318 176.684 176.300 0.110 0.000 1.138 71 D CA -0.009 54.085 54.000 0.157 0.000 0.877 71 D CB 1.409 42.283 40.800 0.123 0.000 1.187 71 D HN 0.128 nan 8.370 nan 0.000 0.451 72 V N 1.043 121.013 119.914 0.092 0.000 3.350 72 V HA 0.230 4.350 4.120 -0.000 0.000 0.246 72 V C -0.428 175.804 176.094 0.229 0.000 1.363 72 V CA -0.099 62.281 62.300 0.133 0.000 1.162 72 V CB 0.360 32.254 31.823 0.118 0.000 0.947 72 V HN 0.789 nan 8.190 nan 0.000 0.454 73 W N -1.188 120.091 121.300 -0.036 0.000 3.464 73 W HA 0.602 5.261 4.660 -0.001 0.000 0.292 73 W C -0.757 175.749 176.519 -0.021 0.000 1.262 73 W CA 0.179 57.518 57.345 -0.009 0.000 1.202 73 W CB 1.272 30.733 29.460 0.001 0.000 1.334 73 W HN 0.146 nan 8.180 nan 0.000 0.561 74 G N 1.163 109.538 108.800 -0.708 0.000 2.632 74 G HA2 0.364 4.323 3.960 -0.000 0.000 0.292 74 G HA3 0.364 4.323 3.960 -0.000 0.000 0.292 74 G C 0.271 174.600 174.900 -0.952 0.000 1.465 74 G CA -0.139 44.607 45.100 -0.591 0.000 0.824 74 G HN 0.998 nan 8.290 nan 0.000 0.509 75 S N 0.048 115.419 115.700 -0.548 0.000 2.419 75 S HA 0.148 4.618 4.470 -0.000 0.000 0.235 75 S C 1.832 176.269 174.600 -0.273 0.000 1.019 75 S CA 1.614 59.590 58.200 -0.373 0.000 0.982 75 S CB -0.341 62.794 63.200 -0.108 0.000 0.789 75 S HN 2.644 nan 8.310 nan 0.000 0.490 76 A N -0.475 122.257 122.820 -0.147 0.000 2.519 76 A HA -0.083 4.237 4.320 -0.000 0.000 0.297 76 A C 0.272 177.738 177.584 -0.196 0.000 1.472 76 A CA 0.496 52.510 52.037 -0.038 0.000 0.739 76 A CB -2.426 16.501 19.000 -0.122 0.000 1.096 76 A HN 1.674 nan 8.150 nan 0.000 0.414 77 C N 0.863 120.091 119.300 -0.120 0.000 3.018 77 C HA 0.671 5.131 4.460 -0.000 0.000 0.413 77 C C -1.136 173.825 174.990 -0.049 0.000 1.015 77 C CA 0.066 58.913 59.018 -0.285 0.000 1.233 77 C CB -0.184 27.428 27.740 -0.214 0.000 1.630 77 C HN 1.638 nan 8.230 nan 0.000 0.532 78 W N 4.702 125.935 121.300 -0.111 0.000 3.032 78 W HA 0.820 5.480 4.660 -0.000 0.000 0.335 78 W C -0.163 176.312 176.519 -0.073 0.000 1.154 78 W CA -0.499 56.770 57.345 -0.126 0.000 1.204 78 W CB 0.680 30.081 29.460 -0.100 0.000 1.416 78 W HN 0.977 nan 8.180 nan 0.000 0.521 79 G N 0.874 109.783 108.800 0.181 0.000 2.735 79 G HA2 0.477 4.437 3.960 -0.000 0.000 0.301 79 G HA3 0.477 4.437 3.960 -0.000 0.000 0.301 79 G C -0.875 174.184 174.900 0.265 0.000 1.279 79 G CA -1.061 44.168 45.100 0.216 0.000 1.019 79 G HN 0.534 nan 8.290 nan 0.000 0.497 80 D N 0.607 121.151 120.400 0.241 0.000 2.525 80 D HA -0.026 4.614 4.640 -0.000 0.000 0.235 80 D C 0.770 177.214 176.300 0.239 0.000 1.137 80 D CA 0.140 54.258 54.000 0.197 0.000 0.868 80 D CB 0.348 41.233 40.800 0.142 0.000 1.180 80 D HN 0.245 nan 8.370 nan 0.000 0.465 81 N N 0.307 119.108 118.700 0.168 0.000 2.226 81 N HA 0.239 4.979 4.740 -0.000 0.000 0.232 81 N C 0.640 176.256 175.510 0.176 0.000 1.255 81 N CA 1.401 54.549 53.050 0.164 0.000 0.855 81 N CB 0.522 39.063 38.487 0.090 0.000 1.095 81 N HN 0.633 nan 8.380 nan 0.000 0.444 82 G N 0.619 109.528 108.800 0.182 0.000 2.534 82 G HA2 0.151 4.111 3.960 -0.000 0.000 0.142 82 G HA3 0.151 4.111 3.960 -0.000 0.000 0.142 82 G C -1.589 173.374 174.900 0.104 0.000 1.178 82 G CA -0.630 44.524 45.100 0.089 0.000 1.037 82 G HN 0.559 nan 8.290 nan 0.000 0.474 83 K N -0.401 119.986 120.400 -0.022 0.000 2.378 83 K HA 0.718 5.038 4.320 -0.000 0.000 0.252 83 K C -1.845 174.672 176.600 -0.138 0.000 0.931 83 K CA -0.522 55.783 56.287 0.029 0.000 0.794 83 K CB 2.423 34.925 32.500 0.003 0.000 1.181 83 K HN 0.443 nan 8.250 nan 0.000 0.425 84 Y N 0.049 120.391 120.300 0.071 0.000 2.570 84 Y HA 0.646 5.196 4.550 -0.000 0.000 0.345 84 Y C -0.550 175.411 175.900 0.101 0.000 1.014 84 Y CA -1.040 57.115 58.100 0.093 0.000 1.063 84 Y CB 2.394 40.909 38.460 0.092 0.000 1.272 84 Y HN 0.624 nan 8.280 nan 0.000 0.477 85 A N 2.656 125.660 122.820 0.307 0.000 2.304 85 A HA 0.663 4.983 4.320 -0.000 0.000 0.314 85 A C -1.707 176.048 177.584 0.285 0.000 1.187 85 A CA -0.605 51.578 52.037 0.242 0.000 0.810 85 A CB 0.613 19.725 19.000 0.186 0.000 1.183 85 A HN 0.720 nan 8.150 nan 0.000 0.487 86 L N 4.128 125.479 121.223 0.213 0.000 2.289 86 L HA 0.807 5.147 4.340 -0.000 0.000 0.285 86 L C -0.589 176.400 176.870 0.200 0.000 1.049 86 L CA -0.358 54.602 54.840 0.200 0.000 0.804 86 L CB 1.625 43.767 42.059 0.138 0.000 1.195 86 L HN 0.805 nan 8.230 nan 0.000 0.428 87 V N 6.068 126.130 119.914 0.246 0.000 2.686 87 V HA 0.504 4.624 4.120 -0.000 0.000 0.306 87 V C -1.417 174.796 176.094 0.199 0.000 1.065 87 V CA -0.820 61.606 62.300 0.210 0.000 0.894 87 V CB 1.990 33.946 31.823 0.221 0.000 1.004 87 V HN 0.839 nan 8.190 nan 0.000 0.424 88 L N 6.169 127.480 121.223 0.148 0.000 2.283 88 L HA 0.545 4.884 4.340 -0.000 0.000 0.287 88 L C 0.298 177.237 176.870 0.115 0.000 1.073 88 L CA 0.692 55.616 54.840 0.140 0.000 0.822 88 L CB 0.857 42.985 42.059 0.114 0.000 1.186 88 L HN 0.878 nan 8.230 nan 0.000 0.436 89 Q N 3.274 123.125 119.800 0.086 0.000 2.199 89 Q HA 0.311 4.650 4.340 -0.000 0.000 0.232 89 Q C 0.707 176.746 176.000 0.065 0.000 0.969 89 Q CA -0.647 55.199 55.803 0.072 0.000 0.925 89 Q CB 1.120 29.898 28.738 0.065 0.000 1.198 89 Q HN 0.453 nan 8.270 nan 0.000 0.494 90 K N 0.950 121.413 120.400 0.103 0.000 2.147 90 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 90 K C 1.019 177.751 176.600 0.220 0.000 1.049 90 K CA 1.455 57.856 56.287 0.190 0.000 0.936 90 K CB -0.014 32.571 32.500 0.142 0.000 0.722 90 K HN 0.698 nan 8.250 nan 0.000 0.446 91 D N -0.163 120.269 120.400 0.054 0.000 2.392 91 D HA -0.072 4.567 4.640 -0.000 0.000 0.228 91 D C 1.054 177.136 176.300 -0.363 0.000 1.003 91 D CA 1.030 55.025 54.000 -0.009 0.000 0.917 91 D CB -0.241 40.542 40.800 -0.029 0.000 0.890 91 D HN 0.303 nan 8.370 nan 0.000 0.532 92 G N 0.407 108.798 108.800 -0.681 0.000 2.143 92 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.248 92 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.248 92 G C 0.188 174.711 174.900 -0.630 0.000 0.991 92 G CA 0.055 44.250 45.100 -1.509 0.000 0.689 92 G HN 0.514 nan 8.290 nan 0.000 0.522 93 R N -0.390 119.909 120.500 -0.334 0.000 2.428 93 R HA 0.627 4.966 4.340 -0.000 0.000 0.294 93 R C 0.069 176.301 176.300 -0.114 0.000 1.000 93 R CA -0.823 55.115 56.100 -0.270 0.000 0.960 93 R CB 0.424 30.587 30.300 -0.228 0.000 1.076 93 R HN 0.378 nan 8.270 nan 0.000 0.475 94 F N 1.419 121.245 119.950 -0.206 0.000 2.388 94 F HA 0.570 5.097 4.527 -0.000 0.000 0.358 94 F C -0.935 174.794 175.800 -0.119 0.000 1.122 94 F CA -1.047 56.878 58.000 -0.126 0.000 1.056 94 F CB 0.909 39.842 39.000 -0.111 0.000 1.155 94 F HN -0.038 nan 8.300 nan 0.000 0.461 95 V N 5.450 125.420 119.914 0.093 0.000 2.628 95 V HA 0.425 4.545 4.120 -0.000 0.000 0.306 95 V C 0.187 176.247 176.094 -0.058 0.000 1.045 95 V CA -1.018 61.228 62.300 -0.090 0.000 0.905 95 V CB 2.076 33.744 31.823 -0.258 0.000 0.997 95 V HN 0.740 nan 8.190 nan 0.000 0.436 96 I N 3.939 124.434 120.570 -0.125 0.000 2.304 96 I HA 0.337 4.506 4.170 -0.000 0.000 0.291 96 I C -0.924 175.124 176.117 -0.116 0.000 1.018 96 I CA -0.424 60.871 61.300 -0.009 0.000 1.260 96 I CB 0.419 38.432 38.000 0.023 0.000 1.390 96 I HN 0.509 nan 8.210 nan 0.000 0.475 97 Y N 4.365 124.769 120.300 0.174 0.000 2.336 97 Y HA 0.352 4.901 4.550 -0.000 0.000 0.335 97 Y C 1.446 177.491 175.900 0.242 0.000 1.046 97 Y CA 0.089 58.284 58.100 0.158 0.000 1.198 97 Y CB 1.100 39.618 38.460 0.096 0.000 1.182 97 Y HN 0.728 nan 8.280 nan 0.000 0.502 98 G N 5.553 114.540 108.800 0.312 0.000 3.168 98 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.238 98 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.238 98 G C -2.153 172.549 174.900 -0.331 0.000 1.256 98 G CA -0.990 44.244 45.100 0.223 0.000 0.872 98 G HN 0.451 nan 8.290 nan 0.000 0.609 99 P HA 0.020 nan 4.420 nan 0.000 0.276 99 P C 0.344 177.435 177.300 -0.348 0.000 1.264 99 P CA -0.326 62.265 63.100 -0.848 0.000 0.815 99 P CB 0.164 31.620 31.700 -0.406 0.000 1.121 100 V N 0.514 120.288 119.914 -0.234 0.000 2.740 100 V HA -0.050 4.070 4.120 -0.000 0.000 0.303 100 V C 1.692 177.768 176.094 -0.031 0.000 1.054 100 V CA 0.416 62.658 62.300 -0.097 0.000 1.106 100 V CB 0.191 31.968 31.823 -0.077 0.000 0.957 100 V HN 0.512 nan 8.190 nan 0.000 0.486 101 L N 3.996 125.241 121.223 0.036 0.000 2.577 101 L HA 0.526 4.865 4.340 -0.000 0.000 0.225 101 L C -0.096 176.893 176.870 0.199 0.000 1.053 101 L CA 0.568 55.462 54.840 0.091 0.000 0.866 101 L CB 0.638 42.753 42.059 0.092 0.000 1.132 101 L HN 0.735 nan 8.230 nan 0.000 0.486 102 W N -0.552 120.731 121.300 -0.029 0.000 3.298 102 W HA 0.525 5.185 4.660 0.000 0.000 0.302 102 W C -1.628 174.877 176.519 -0.022 0.000 1.255 102 W CA 0.140 57.472 57.345 -0.022 0.000 1.196 102 W CB 0.750 30.199 29.460 -0.019 0.000 1.364 102 W HN 0.107 nan 8.180 nan 0.000 0.566 103 S N 2.549 117.594 115.700 -1.090 0.000 2.615 103 S HA 0.370 4.840 4.470 -0.000 0.000 0.268 103 S C -0.426 173.223 174.600 -1.584 0.000 1.146 103 S CA -0.875 56.584 58.200 -1.234 0.000 0.818 103 S CB 1.337 64.259 63.200 -0.464 0.000 1.111 103 S HN 0.682 nan 8.310 nan 0.000 0.465 104 L N 1.143 121.713 121.223 -1.089 0.000 2.156 104 L HA 0.183 4.523 4.340 -0.000 0.000 0.208 104 L C 1.964 178.602 176.870 -0.388 0.000 1.095 104 L CA 1.156 55.612 54.840 -0.641 0.000 0.770 104 L CB -1.039 40.834 42.059 -0.311 0.000 0.914 104 L HN 0.988 nan 8.230 nan 0.000 0.439 105 G N -0.249 108.358 108.800 -0.320 0.000 2.846 105 G HA2 0.036 3.996 3.960 -0.000 0.000 0.257 105 G HA3 0.036 3.996 3.960 -0.000 0.000 0.257 105 G C -1.682 173.102 174.900 -0.194 0.000 1.253 105 G CA -0.756 44.223 45.100 -0.203 0.000 0.918 105 G HN 0.057 nan 8.290 nan 0.000 0.597 106 P HA -0.305 nan 4.420 nan 0.000 0.253 106 P C 1.393 178.641 177.300 -0.086 0.000 0.872 106 P CA 1.540 64.585 63.100 -0.091 0.000 1.093 106 P CB 0.004 31.660 31.700 -0.073 0.000 0.776 107 N N -0.419 118.242 118.700 -0.066 0.000 2.573 107 N HA -0.083 4.657 4.740 -0.000 0.000 0.187 107 N C 1.531 177.009 175.510 -0.054 0.000 1.107 107 N CA 1.580 54.603 53.050 -0.044 0.000 0.918 107 N CB -1.008 37.464 38.487 -0.026 0.000 0.966 107 N HN 0.507 nan 8.380 nan 0.000 0.448 108 G N -0.080 108.651 108.800 -0.116 0.000 2.563 108 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.250 108 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.250 108 G C 0.544 175.381 174.900 -0.106 0.000 0.995 108 G CA 1.298 46.273 45.100 -0.207 0.000 0.666 108 G HN 0.619 nan 8.290 nan 0.000 0.590 109 C N 0.531 119.838 119.300 0.012 0.000 3.171 109 C HA 0.934 5.393 4.460 -0.000 0.000 0.308 109 C C -0.944 174.083 174.990 0.063 0.000 1.334 109 C CA -0.249 58.828 59.018 0.100 0.000 1.473 109 C CB 1.883 29.754 27.740 0.219 0.000 1.866 109 C HN 0.919 nan 8.230 nan 0.000 0.465 110 R N 3.696 124.237 120.500 0.067 0.000 2.522 110 R HA 0.474 4.813 4.340 -0.000 0.000 0.283 110 R C -1.066 175.258 176.300 0.040 0.000 1.074 110 R CA -0.581 55.544 56.100 0.042 0.000 0.925 110 R CB 1.047 31.363 30.300 0.026 0.000 1.205 110 R HN 0.915 nan 8.270 nan 0.000 0.436 111 R N 0.000 120.520 120.500 0.034 0.000 2.786 111 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 111 R CA 0.000 56.117 56.100 0.028 0.000 0.921 111 R CB 0.000 30.315 30.300 0.025 0.000 0.687 111 R HN 0.000 nan 8.270 nan 0.000 0.535