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 2bx5_1_J DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSIS SYLNWYQQKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYSTPNTFGQ DATA SEQUENCE GTKVEI 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 0.000 176.303 176.300 0.004 0.000 2.045 1 D CA 0.000 54.002 54.000 0.003 0.000 0.868 1 D CB 0.000 40.801 40.800 0.003 0.000 0.688 2 I N 2.443 123.017 120.570 0.008 0.000 2.680 2 I HA -0.013 4.157 4.170 0.000 0.000 0.286 2 I C 1.012 177.127 176.117 -0.002 0.000 1.144 2 I CA 0.317 61.619 61.300 0.003 0.000 1.370 2 I CB 0.302 38.303 38.000 0.002 0.000 1.420 2 I HN -0.108 nan 8.210 nan 0.000 0.540 3 Q N 6.508 126.310 119.800 0.004 0.000 2.354 3 Q HA 0.417 4.757 4.340 0.000 0.000 0.244 3 Q C -0.356 175.652 176.000 0.013 0.000 0.969 3 Q CA -0.403 55.407 55.803 0.011 0.000 0.885 3 Q CB 1.520 30.270 28.738 0.019 0.000 1.241 3 Q HN 0.470 nan 8.270 nan 0.000 0.461 4 M N 1.384 120.997 119.600 0.021 0.000 2.404 4 M HA 0.294 4.774 4.480 0.000 0.000 0.338 4 M C -0.170 176.159 176.300 0.049 0.000 1.150 4 M CA -0.676 54.640 55.300 0.027 0.000 1.016 4 M CB 1.112 33.718 32.600 0.010 0.000 1.672 4 M HN 0.515 nan 8.290 nan 0.000 0.448 5 T N 0.202 114.788 114.554 0.054 0.000 2.874 5 T HA 0.566 4.916 4.350 0.000 0.000 0.321 5 T C -0.152 174.597 174.700 0.083 0.000 1.075 5 T CA -0.757 61.382 62.100 0.065 0.000 0.966 5 T CB 1.457 70.360 68.868 0.058 0.000 1.001 5 T HN 0.646 nan 8.240 nan 0.000 0.476 6 Q N 2.232 122.087 119.800 0.092 0.000 2.166 6 Q HA 0.713 5.053 4.340 0.000 0.000 0.226 6 Q C -0.673 175.393 176.000 0.110 0.000 0.989 6 Q CA -0.664 55.212 55.803 0.121 0.000 0.966 6 Q CB 1.165 29.985 28.738 0.136 0.000 1.173 6 Q HN 0.981 nan 8.270 nan 0.000 0.509 7 S N -0.493 115.284 115.700 0.130 0.000 2.714 7 S HA 0.332 4.802 4.470 0.000 0.000 0.297 7 S C -2.977 171.675 174.600 0.087 0.000 0.993 7 S CA -1.101 57.153 58.200 0.090 0.000 0.844 7 S CB 1.007 64.251 63.200 0.074 0.000 1.043 7 S HN 0.435 nan 8.310 nan 0.000 0.457 8 P HA 0.511 nan 4.420 nan 0.000 0.342 8 P C 0.679 177.995 177.300 0.026 0.000 1.369 8 P CA 0.395 63.516 63.100 0.035 0.000 0.800 8 P CB 0.476 32.188 31.700 0.019 0.000 1.884 9 S N -3.062 112.643 115.700 0.009 0.000 2.658 9 S HA 0.173 4.643 4.470 0.000 0.000 0.277 9 S C -0.019 174.569 174.600 -0.020 0.000 1.078 9 S CA 0.076 58.271 58.200 -0.009 0.000 1.124 9 S CB -0.550 62.650 63.200 0.001 0.000 1.016 9 S HN 0.444 nan 8.310 nan 0.000 0.543 10 S N 1.273 116.968 115.700 -0.009 0.000 2.542 10 S HA 0.866 5.336 4.470 0.000 0.000 0.293 10 S C -1.382 173.215 174.600 -0.006 0.000 1.089 10 S CA -0.702 57.490 58.200 -0.013 0.000 0.961 10 S CB 2.025 65.220 63.200 -0.009 0.000 1.062 10 S HN 0.250 nan 8.310 nan 0.000 0.483 11 L N 1.515 122.733 121.223 -0.010 0.000 2.505 11 L HA 0.621 4.961 4.340 0.000 0.000 0.266 11 L C -1.074 175.798 176.870 0.004 0.000 0.954 11 L CA -0.001 54.837 54.840 -0.003 0.000 0.852 11 L CB 2.300 44.357 42.059 -0.003 0.000 1.282 11 L HN 0.877 nan 8.230 nan 0.000 0.403 12 S N 3.014 118.721 115.700 0.012 0.000 2.640 12 S HA 0.942 5.412 4.470 0.000 0.000 0.320 12 S C -0.590 174.021 174.600 0.019 0.000 1.097 12 S CA -0.378 57.837 58.200 0.025 0.000 1.092 12 S CB 1.445 64.663 63.200 0.031 0.000 0.988 12 S HN 0.771 nan 8.310 nan 0.000 0.470 13 A N 2.601 125.435 122.820 0.024 0.000 2.498 13 A HA 0.868 5.188 4.320 0.000 0.000 0.298 13 A C -0.203 177.394 177.584 0.020 0.000 1.075 13 A CA -0.734 51.309 52.037 0.011 0.000 0.714 13 A CB 1.355 20.350 19.000 -0.007 0.000 1.299 13 A HN 0.593 nan 8.150 nan 0.000 0.407 14 S N -0.190 115.515 115.700 0.008 0.000 2.652 14 S HA 0.467 4.937 4.470 0.000 0.000 0.270 14 S C 0.264 174.866 174.600 0.004 0.000 1.243 14 S CA -0.642 57.565 58.200 0.011 0.000 0.999 14 S CB 1.275 64.477 63.200 0.004 0.000 0.973 14 S HN 0.721 nan 8.310 nan 0.000 0.544 15 V N 2.202 122.122 119.914 0.010 0.000 2.584 15 V HA 0.289 4.409 4.120 0.000 0.000 0.303 15 V C 1.603 177.688 176.094 -0.015 0.000 1.035 15 V CA 1.576 63.877 62.300 0.002 0.000 1.172 15 V CB -0.550 31.277 31.823 0.006 0.000 0.896 15 V HN 1.295 nan 8.190 nan 0.000 0.486 16 G N 4.028 112.810 108.800 -0.030 0.000 2.320 16 G HA2 -0.226 3.734 3.960 0.000 0.000 0.242 16 G HA3 -0.226 3.734 3.960 0.000 0.000 0.242 16 G C 0.032 174.901 174.900 -0.051 0.000 1.033 16 G CA 0.149 45.224 45.100 -0.042 0.000 0.620 16 G HN 0.689 nan 8.290 nan 0.000 0.517 17 D N 1.277 121.651 120.400 -0.044 0.000 2.371 17 D HA 0.362 5.002 4.640 0.000 0.000 0.256 17 D C 1.074 177.330 176.300 -0.073 0.000 1.193 17 D CA -0.247 53.724 54.000 -0.049 0.000 0.881 17 D CB 0.573 41.353 40.800 -0.033 0.000 1.143 17 D HN 0.489 nan 8.370 nan 0.000 0.473 18 R N 2.514 122.965 120.500 -0.083 0.000 2.585 18 R HA 0.095 4.435 4.340 0.000 0.000 0.275 18 R C -0.844 175.392 176.300 -0.106 0.000 1.018 18 R CA -0.003 56.032 56.100 -0.110 0.000 1.072 18 R CB 0.390 30.629 30.300 -0.101 0.000 0.953 18 R HN 0.180 nan 8.270 nan 0.000 0.419 19 V N 3.270 123.099 119.914 -0.141 0.000 2.850 19 V HA 0.401 4.521 4.120 0.000 0.000 0.315 19 V C -0.164 175.837 176.094 -0.155 0.000 1.064 19 V CA -0.349 61.871 62.300 -0.133 0.000 0.979 19 V CB 2.366 34.099 31.823 -0.149 0.000 1.039 19 V HN 0.919 nan 8.190 nan 0.000 0.452 20 T N 4.245 118.723 114.554 -0.127 0.000 2.916 20 T HA 0.702 5.052 4.350 0.000 0.000 0.298 20 T C -1.013 173.621 174.700 -0.110 0.000 1.031 20 T CA -0.145 61.876 62.100 -0.133 0.000 0.993 20 T CB 1.284 70.100 68.868 -0.087 0.000 1.045 20 T HN 0.323 nan 8.240 nan 0.000 0.454 21 I N 2.353 122.834 120.570 -0.148 0.000 2.740 21 I HA 0.586 4.756 4.170 0.000 0.000 0.303 21 I C 0.177 176.336 176.117 0.070 0.000 1.044 21 I CA -0.665 60.608 61.300 -0.046 0.000 1.064 21 I CB 2.436 40.402 38.000 -0.058 0.000 1.249 21 I HN 0.623 nan 8.210 nan 0.000 0.433 22 T N 0.453 115.131 114.554 0.207 0.000 2.812 22 T HA 0.531 4.881 4.350 0.000 0.000 0.282 22 T C -0.900 174.020 174.700 0.367 0.000 0.990 22 T CA -0.658 61.608 62.100 0.276 0.000 0.960 22 T CB 1.237 70.198 68.868 0.154 0.000 0.948 22 T HN 0.638 nan 8.240 nan 0.000 0.438 23 c N 3.782 122.648 118.600 0.444 0.000 2.379 23 c HA 0.771 5.341 4.570 0.000 0.000 0.323 23 c C -0.234 174.013 174.090 0.261 0.000 1.262 23 c CA -0.544 55.946 56.329 0.268 0.000 1.581 23 c CB 0.275 42.814 42.510 0.048 0.000 2.221 23 c HN 0.946 nan 8.230 nan 0.000 0.497 24 R N 3.164 123.765 120.500 0.168 0.000 2.686 24 R HA 0.724 5.064 4.340 0.000 0.000 0.283 24 R C -0.947 175.416 176.300 0.104 0.000 0.978 24 R CA -0.349 55.840 56.100 0.148 0.000 0.897 24 R CB 2.075 32.431 30.300 0.093 0.000 1.192 24 R HN 0.808 nan 8.270 nan 0.000 0.457 25 A N 1.181 124.065 122.820 0.107 0.000 2.318 25 A HA 0.346 4.666 4.320 0.000 0.000 0.324 25 A C 0.857 178.457 177.584 0.027 0.000 1.170 25 A CA -0.533 51.537 52.037 0.056 0.000 0.810 25 A CB 1.310 20.344 19.000 0.057 0.000 1.198 25 A HN 0.810 nan 8.150 nan 0.000 0.484 26 S N 0.624 116.332 115.700 0.014 0.000 2.399 26 S HA -0.217 4.253 4.470 0.000 0.000 0.235 26 S C 1.090 175.686 174.600 -0.006 0.000 1.063 26 S CA 2.108 60.311 58.200 0.006 0.000 1.070 26 S CB -0.197 63.007 63.200 0.005 0.000 0.904 26 S HN 0.846 nan 8.310 nan 0.000 0.456 27 Q N -0.262 119.523 119.800 -0.026 0.000 2.814 27 Q HA 0.466 4.806 4.340 0.000 0.000 0.283 27 Q C -1.017 174.934 176.000 -0.083 0.000 1.071 27 Q CA -0.595 55.179 55.803 -0.049 0.000 0.849 27 Q CB 1.735 30.440 28.738 -0.055 0.000 1.437 27 Q HN 0.156 nan 8.270 nan 0.000 0.492 28 S N 1.214 116.845 115.700 -0.115 0.000 2.409 28 S HA 0.317 4.787 4.470 0.000 0.000 0.308 28 S C 0.049 174.474 174.600 -0.291 0.000 1.080 28 S CA -0.632 57.495 58.200 -0.122 0.000 1.081 28 S CB -0.679 62.480 63.200 -0.069 0.000 1.009 28 S HN 0.427 nan 8.310 nan 0.000 0.502 29 I N 3.764 124.176 120.570 -0.264 0.000 2.889 29 I HA 0.406 4.576 4.170 0.000 0.000 0.315 29 I C 1.105 177.208 176.117 -0.024 0.000 1.207 29 I CA -0.564 60.377 61.300 -0.598 0.000 1.202 29 I CB -0.238 37.577 38.000 -0.308 0.000 1.693 29 I HN 0.653 nan 8.210 nan 0.000 0.538 30 S N 3.020 118.764 115.700 0.074 0.000 3.420 30 S HA -0.473 3.997 4.470 0.000 0.000 0.537 30 S C 1.489 176.221 174.600 0.219 0.000 0.928 30 S CA 2.741 61.070 58.200 0.216 0.000 3.390 30 S CB -1.145 62.264 63.200 0.349 0.000 2.342 30 S HN 0.891 nan 8.310 nan 0.000 0.516 31 S N -1.117 114.693 115.700 0.183 0.000 2.960 31 S HA 0.388 4.858 4.470 0.000 0.000 0.256 31 S C -0.372 174.249 174.600 0.036 0.000 1.017 31 S CA -0.244 58.046 58.200 0.150 0.000 1.144 31 S CB 0.050 63.245 63.200 -0.008 0.000 1.109 31 S HN 0.611 nan 8.310 nan 0.000 0.638 32 Y N 1.814 122.225 120.300 0.186 0.000 2.930 32 Y HA 0.488 5.038 4.550 0.000 0.000 0.386 32 Y C -0.110 175.740 175.900 -0.083 0.000 1.185 32 Y CA -0.313 57.848 58.100 0.102 0.000 1.922 32 Y CB 0.101 38.693 38.460 0.219 0.000 2.006 32 Y HN 0.286 nan 8.280 nan 0.000 0.431 33 L N 1.838 122.962 121.223 -0.166 0.000 2.346 33 L HA 0.556 4.896 4.340 0.000 0.000 0.274 33 L C -1.128 175.581 176.870 -0.267 0.000 1.007 33 L CA -0.451 54.122 54.840 -0.446 0.000 0.818 33 L CB 1.235 42.549 42.059 -1.241 0.000 1.284 33 L HN 0.189 nan 8.230 nan 0.000 0.424 34 N N 3.005 121.542 118.700 -0.272 0.000 2.249 34 N HA 0.368 5.108 4.740 0.000 0.000 0.296 34 N C -1.873 173.489 175.510 -0.246 0.000 1.051 34 N CA -0.394 52.562 53.050 -0.156 0.000 0.815 34 N CB 1.462 39.900 38.487 -0.081 0.000 1.487 34 N HN 0.438 nan 8.380 nan 0.000 0.475 35 W N 0.963 122.266 121.300 0.004 0.000 2.438 35 W HA 0.468 5.128 4.660 0.000 0.000 0.324 35 W C -0.446 176.084 176.519 0.017 0.000 1.119 35 W CA -0.456 56.962 57.345 0.121 0.000 1.221 35 W CB 0.634 30.169 29.460 0.126 0.000 1.253 35 W HN 0.361 nan 8.180 nan 0.000 0.555 36 Y N 1.478 122.031 120.300 0.422 0.000 2.361 36 Y HA 0.225 4.775 4.550 0.000 0.000 0.337 36 Y C 0.127 176.179 175.900 0.254 0.000 0.965 36 Y CA -1.227 57.046 58.100 0.288 0.000 1.091 36 Y CB 1.928 40.549 38.460 0.269 0.000 1.182 36 Y HN 0.329 nan 8.280 nan 0.000 0.450 37 Q N 3.969 123.910 119.800 0.234 0.000 2.256 37 Q HA 0.279 4.619 4.340 0.000 0.000 0.254 37 Q C -1.133 174.857 176.000 -0.017 0.000 0.916 37 Q CA -0.658 55.106 55.803 -0.064 0.000 0.932 37 Q CB 1.314 29.957 28.738 -0.159 0.000 1.207 37 Q HN 0.771 nan 8.270 nan 0.000 0.426 38 Q N 4.306 124.057 119.800 -0.083 0.000 2.309 38 Q HA 0.282 4.622 4.340 0.000 0.000 0.270 38 Q C -1.063 174.893 176.000 -0.074 0.000 1.023 38 Q CA -0.837 54.949 55.803 -0.028 0.000 0.758 38 Q CB 1.142 29.903 28.738 0.037 0.000 1.247 38 Q HN 0.448 nan 8.270 nan 0.000 0.455 39 K N 3.400 123.781 120.400 -0.032 0.000 2.230 39 K HA 0.254 4.574 4.320 0.000 0.000 0.253 39 K C -2.332 174.288 176.600 0.033 0.000 1.008 39 K CA -1.653 54.643 56.287 0.015 0.000 0.910 39 K CB -0.062 32.470 32.500 0.052 0.000 0.994 39 K HN 0.570 nan 8.250 nan 0.000 0.495 40 P HA -0.137 nan 4.420 nan 0.000 0.255 40 P C 0.142 177.474 177.300 0.053 0.000 1.141 40 P CA 0.808 63.966 63.100 0.097 0.000 0.767 40 P CB -0.376 31.428 31.700 0.174 0.000 0.726 41 G N 3.052 111.870 108.800 0.031 0.000 2.158 41 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 41 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 41 G C 0.549 175.453 174.900 0.007 0.000 0.811 41 G CA 0.399 45.506 45.100 0.012 0.000 1.178 41 G HN 0.466 nan 8.290 nan 0.000 0.389 42 K N -0.168 120.233 120.400 0.001 0.000 3.791 42 K HA 0.815 5.135 4.320 0.000 0.000 0.307 42 K C 0.194 176.785 176.600 -0.016 0.000 1.022 42 K CA 0.449 56.736 56.287 -0.000 0.000 1.527 42 K CB 0.540 33.047 32.500 0.013 0.000 3.340 42 K HN 0.938 nan 8.250 nan 0.000 1.013 43 A N 1.706 124.519 122.820 -0.010 0.000 2.488 43 A HA 0.548 4.868 4.320 0.000 0.000 0.298 43 A C -2.787 174.797 177.584 -0.001 0.000 1.044 43 A CA -1.227 50.798 52.037 -0.021 0.000 0.693 43 A CB 1.411 20.408 19.000 -0.005 0.000 1.272 43 A HN 0.107 nan 8.150 nan 0.000 0.402 44 P HA 0.060 nan 4.420 nan 0.000 0.254 44 P C -0.643 176.804 177.300 0.246 0.000 1.467 44 P CA 0.453 63.585 63.100 0.053 0.000 1.281 44 P CB -0.348 31.240 31.700 -0.186 0.000 1.754 45 K N 2.730 123.242 120.400 0.186 0.000 2.383 45 K HA 0.117 4.437 4.320 0.000 0.000 0.286 45 K C 0.326 177.046 176.600 0.201 0.000 1.051 45 K CA -0.807 55.586 56.287 0.176 0.000 0.974 45 K CB 0.361 32.908 32.500 0.078 0.000 0.968 45 K HN 0.254 nan 8.250 nan 0.000 0.475 46 L N 4.815 126.133 121.223 0.158 0.000 2.559 46 L HA -0.082 4.258 4.340 0.000 0.000 0.274 46 L C 0.745 177.572 176.870 -0.072 0.000 1.205 46 L CA 0.582 55.325 54.840 -0.162 0.000 0.907 46 L CB 0.242 42.135 42.059 -0.276 0.000 1.153 46 L HN 0.686 nan 8.230 nan 0.000 0.490 47 L N 5.092 126.274 121.223 -0.068 0.000 2.115 47 L HA 0.217 4.557 4.340 0.000 0.000 0.200 47 L C 0.452 177.332 176.870 0.016 0.000 1.094 47 L CA 0.542 55.354 54.840 -0.046 0.000 0.769 47 L CB -0.075 41.955 42.059 -0.048 0.000 0.931 47 L HN 0.495 nan 8.230 nan 0.000 0.455 48 I N -1.432 119.183 120.570 0.075 0.000 2.646 48 I HA 0.281 4.451 4.170 0.000 0.000 0.299 48 I C -1.025 175.160 176.117 0.115 0.000 1.036 48 I CA -0.847 60.494 61.300 0.069 0.000 1.074 48 I CB 2.218 40.287 38.000 0.116 0.000 1.258 48 I HN 0.043 nan 8.210 nan 0.000 0.430 49 Y N 2.613 122.931 120.300 0.030 0.000 2.705 49 Y HA 0.745 5.295 4.550 0.000 0.000 0.332 49 Y C 0.525 176.440 175.900 0.025 0.000 1.157 49 Y CA -1.435 56.666 58.100 0.002 0.000 1.091 49 Y CB 0.705 39.151 38.460 -0.024 0.000 1.301 49 Y HN 0.655 nan 8.280 nan 0.000 0.488 50 A N 0.285 123.220 122.820 0.191 0.000 2.596 50 A HA 0.016 4.336 4.320 0.000 0.000 0.300 50 A C 1.625 179.220 177.584 0.018 0.000 1.495 50 A CA 2.282 54.356 52.037 0.062 0.000 0.769 50 A CB -2.191 16.874 19.000 0.109 0.000 1.047 50 A HN 2.732 nan 8.150 nan 0.000 0.436 51 A N -2.409 120.445 122.820 0.057 0.000 1.468 51 A HA -0.340 3.980 4.320 0.000 0.000 0.224 51 A C 2.581 180.259 177.584 0.156 0.000 0.358 51 A CA 3.253 55.404 52.037 0.190 0.000 1.097 51 A CB -2.189 17.034 19.000 0.371 0.000 1.465 51 A HN 2.517 nan 8.150 nan 0.000 0.719 52 S N -1.686 114.032 115.700 0.029 0.000 2.575 52 S HA 0.485 4.955 4.470 0.000 0.000 0.230 52 S C 0.828 175.330 174.600 -0.164 0.000 1.062 52 S CA 1.308 59.493 58.200 -0.026 0.000 0.913 52 S CB -0.161 63.037 63.200 -0.004 0.000 0.837 52 S HN 1.730 nan 8.310 nan 0.000 0.487 53 S N 2.140 117.645 115.700 -0.325 0.000 2.560 53 S HA 0.392 4.862 4.470 0.000 0.000 0.284 53 S C -0.409 173.715 174.600 -0.793 0.000 1.327 53 S CA -0.453 57.415 58.200 -0.555 0.000 1.055 53 S CB 0.042 62.857 63.200 -0.641 0.000 0.868 53 S HN 0.494 nan 8.310 nan 0.000 0.506 54 L N 4.620 125.603 121.223 -0.399 0.000 2.329 54 L HA 0.465 4.805 4.340 0.000 0.000 0.279 54 L C -0.316 176.562 176.870 0.014 0.000 1.014 54 L CA -0.657 54.083 54.840 -0.166 0.000 0.814 54 L CB 1.705 43.729 42.059 -0.059 0.000 1.257 54 L HN 0.671 nan 8.230 nan 0.000 0.424 55 Q N 1.873 121.732 119.800 0.097 0.000 2.327 55 Q HA 0.198 4.538 4.340 0.000 0.000 0.254 55 Q C -0.256 175.805 176.000 0.102 0.000 0.952 55 Q CA -0.073 55.839 55.803 0.182 0.000 0.884 55 Q CB 1.269 30.099 28.738 0.152 0.000 1.224 55 Q HN 0.572 nan 8.270 nan 0.000 0.422 56 S N 0.875 116.636 115.700 0.101 0.000 2.544 56 S HA 0.265 4.735 4.470 0.000 0.000 0.290 56 S C 1.134 175.763 174.600 0.048 0.000 1.276 56 S CA 0.778 59.016 58.200 0.064 0.000 1.075 56 S CB 0.201 63.433 63.200 0.053 0.000 0.849 56 S HN 0.850 nan 8.310 nan 0.000 0.494 57 G N 2.141 110.967 108.800 0.043 0.000 2.317 57 G HA2 -0.240 3.720 3.960 0.000 0.000 0.227 57 G HA3 -0.240 3.720 3.960 0.000 0.000 0.227 57 G C 0.167 175.088 174.900 0.036 0.000 1.042 57 G CA -0.014 45.108 45.100 0.036 0.000 0.623 57 G HN 0.837 nan 8.290 nan 0.000 0.509 58 V N 4.453 124.384 119.914 0.030 0.000 2.406 58 V HA 0.583 4.703 4.120 0.000 0.000 0.272 58 V C -1.442 174.700 176.094 0.080 0.000 1.043 58 V CA -1.809 60.496 62.300 0.008 0.000 0.915 58 V CB 1.141 32.920 31.823 -0.072 0.000 0.988 58 V HN 0.283 nan 8.190 nan 0.000 0.466 59 P HA 0.002 nan 4.420 nan 0.000 0.266 59 P C 0.425 177.886 177.300 0.269 0.000 1.186 59 P CA 0.290 63.523 63.100 0.222 0.000 0.767 59 P CB 0.479 32.374 31.700 0.325 0.000 0.820 60 S N 1.220 117.009 115.700 0.150 0.000 2.671 60 S HA 0.010 4.480 4.470 0.000 0.000 0.220 60 S C 1.154 175.788 174.600 0.058 0.000 0.951 60 S CA -0.276 57.983 58.200 0.099 0.000 0.932 60 S CB -0.567 62.663 63.200 0.050 0.000 0.777 60 S HN 0.567 nan 8.310 nan 0.000 0.508 61 R N -0.433 120.088 120.500 0.034 0.000 2.300 61 R HA 0.373 4.713 4.340 0.000 0.000 0.199 61 R C -0.566 175.583 176.300 -0.251 0.000 0.920 61 R CA -0.247 55.772 56.100 -0.136 0.000 1.046 61 R CB -0.366 29.799 30.300 -0.226 0.000 0.984 61 R HN 0.325 nan 8.270 nan 0.000 0.493 62 F N 1.537 121.441 119.950 -0.076 0.000 2.385 62 F HA 0.471 4.998 4.527 0.000 0.000 0.336 62 F C 0.792 176.514 175.800 -0.129 0.000 1.100 62 F CA -0.141 57.784 58.000 -0.125 0.000 1.116 62 F CB 1.665 40.612 39.000 -0.088 0.000 1.166 62 F HN 0.158 nan 8.300 nan 0.000 0.511 63 S N 1.216 116.902 115.700 -0.024 0.000 2.703 63 S HA 0.881 5.351 4.470 0.000 0.000 0.273 63 S C -0.984 173.545 174.600 -0.118 0.000 1.178 63 S CA -0.527 57.639 58.200 -0.056 0.000 0.838 63 S CB 1.412 64.587 63.200 -0.041 0.000 1.178 63 S HN 1.043 nan 8.310 nan 0.000 0.494 64 G N 0.218 108.988 108.800 -0.050 0.000 2.638 64 G HA2 0.711 4.671 3.960 0.000 0.000 0.302 64 G HA3 0.711 4.671 3.960 0.000 0.000 0.302 64 G C -0.903 174.033 174.900 0.060 0.000 1.365 64 G CA -0.205 44.910 45.100 0.025 0.000 0.987 64 G HN 1.706 nan 8.290 nan 0.000 0.495 65 S N 0.107 115.887 115.700 0.134 0.000 2.556 65 S HA 0.860 5.330 4.470 0.000 0.000 0.271 65 S C 0.521 175.191 174.600 0.118 0.000 1.135 65 S CA 0.181 58.434 58.200 0.088 0.000 0.858 65 S CB 1.387 64.611 63.200 0.040 0.000 1.114 65 S HN 2.601 nan 8.310 nan 0.000 0.468 66 G N 1.686 110.495 108.800 0.015 0.000 2.649 66 G HA2 0.194 4.154 3.960 0.000 0.000 0.281 66 G HA3 0.194 4.154 3.960 0.000 0.000 0.281 66 G C 0.197 174.936 174.900 -0.268 0.000 1.325 66 G CA 0.924 45.960 45.100 -0.106 0.000 0.916 66 G HN 2.553 nan 8.290 nan 0.000 0.562 67 S N -3.950 111.406 115.700 -0.572 0.000 3.382 67 S HA 0.685 5.155 4.470 0.000 0.000 0.290 67 S C 1.987 176.210 174.600 -0.628 0.000 1.223 67 S CA 0.799 58.403 58.200 -0.993 0.000 1.487 67 S CB 0.368 63.430 63.200 -0.229 0.000 1.515 67 S HN 3.036 nan 8.310 nan 0.000 0.379 68 G N 1.029 109.654 108.800 -0.291 0.000 5.359 68 G HA2 -0.338 3.622 3.960 0.000 0.000 0.333 68 G HA3 -0.338 3.622 3.960 0.000 0.000 0.333 68 G C 0.898 175.722 174.900 -0.127 0.000 1.365 68 G CA 1.913 46.926 45.100 -0.144 0.000 1.008 68 G HN 1.842 nan 8.290 nan 0.000 0.816 69 T N -0.408 114.029 114.554 -0.195 0.000 3.009 69 T HA 0.408 4.758 4.350 0.000 0.000 0.267 69 T C -0.251 174.397 174.700 -0.086 0.000 0.942 69 T CA 0.754 62.812 62.100 -0.071 0.000 0.883 69 T CB 0.947 69.790 68.868 -0.042 0.000 1.192 69 T HN 0.645 nan 8.240 nan 0.000 0.524 70 D N 0.555 120.746 120.400 -0.349 0.000 2.696 70 D HA 0.561 5.201 4.640 0.000 0.000 0.251 70 D C -1.510 174.525 176.300 -0.443 0.000 1.188 70 D CA -0.491 53.380 54.000 -0.215 0.000 0.876 70 D CB 0.947 41.677 40.800 -0.117 0.000 1.334 70 D HN -0.050 nan 8.370 nan 0.000 0.540 71 F N 1.122 121.156 119.950 0.139 0.000 2.576 71 F HA 0.578 5.105 4.527 0.000 0.000 0.313 71 F C 0.046 176.037 175.800 0.319 0.000 1.078 71 F CA -0.770 57.370 58.000 0.233 0.000 0.921 71 F CB 2.698 41.884 39.000 0.310 0.000 1.232 71 F HN 0.031 nan 8.300 nan 0.000 0.459 72 T N 3.221 118.016 114.554 0.403 0.000 2.881 72 T HA 0.359 4.709 4.350 0.000 0.000 0.291 72 T C -1.107 173.502 174.700 -0.152 0.000 0.990 72 T CA -0.458 61.737 62.100 0.157 0.000 0.976 72 T CB 1.397 70.287 68.868 0.036 0.000 0.970 72 T HN 0.398 nan 8.240 nan 0.000 0.438 73 L N 4.372 125.128 121.223 -0.778 0.000 2.433 73 L HA 0.383 4.723 4.340 0.000 0.000 0.275 73 L C -0.028 176.520 176.870 -0.536 0.000 1.128 73 L CA 0.652 54.843 54.840 -1.081 0.000 0.875 73 L CB -0.093 40.843 42.059 -1.872 0.000 1.171 73 L HN 0.677 nan 8.230 nan 0.000 0.463 74 T N 6.788 121.126 114.554 -0.360 0.000 2.770 74 T HA 0.528 4.878 4.350 0.000 0.000 0.283 74 T C 0.084 174.617 174.700 -0.278 0.000 0.988 74 T CA -0.250 61.690 62.100 -0.267 0.000 0.957 74 T CB 0.615 69.378 68.868 -0.175 0.000 0.930 74 T HN 0.402 nan 8.240 nan 0.000 0.443 75 I N 3.001 123.376 120.570 -0.325 0.000 2.291 75 I HA 0.160 4.330 4.170 0.000 0.000 0.290 75 I C 1.662 177.589 176.117 -0.315 0.000 1.050 75 I CA -0.638 60.411 61.300 -0.419 0.000 1.245 75 I CB 1.159 38.848 38.000 -0.519 0.000 1.405 75 I HN 0.716 nan 8.210 nan 0.000 0.478 76 S N 3.243 118.774 115.700 -0.282 0.000 2.383 76 S HA -0.148 4.322 4.470 0.000 0.000 0.229 76 S C 0.965 175.456 174.600 -0.181 0.000 1.030 76 S CA 0.828 58.911 58.200 -0.195 0.000 1.002 76 S CB -0.098 63.008 63.200 -0.157 0.000 0.829 76 S HN 0.678 nan 8.310 nan 0.000 0.467 77 S N 0.298 115.862 115.700 -0.227 0.000 2.536 77 S HA 0.483 4.953 4.470 0.000 0.000 0.246 77 S C -0.709 173.785 174.600 -0.178 0.000 1.077 77 S CA -0.885 57.216 58.200 -0.165 0.000 1.091 77 S CB 0.370 63.496 63.200 -0.123 0.000 1.148 77 S HN 0.288 nan 8.310 nan 0.000 0.447 78 L N 3.842 124.984 121.223 -0.135 0.000 2.483 78 L HA 0.411 4.751 4.340 0.000 0.000 0.277 78 L C 0.239 177.084 176.870 -0.042 0.000 1.248 78 L CA 1.406 56.191 54.840 -0.091 0.000 0.825 78 L CB 0.344 42.380 42.059 -0.038 0.000 1.096 78 L HN 0.714 nan 8.230 nan 0.000 0.512 79 Q N 1.888 121.697 119.800 0.016 0.000 2.565 79 Q HA 0.399 4.739 4.340 0.000 0.000 0.294 79 Q C -2.307 173.754 176.000 0.101 0.000 1.005 79 Q CA -1.396 54.436 55.803 0.048 0.000 0.771 79 Q CB 1.159 29.930 28.738 0.055 0.000 1.486 79 Q HN 0.308 nan 8.270 nan 0.000 0.422 80 P HA 0.134 nan 4.420 nan 0.000 0.244 80 P C -0.337 177.038 177.300 0.125 0.000 1.632 80 P CA 0.331 63.493 63.100 0.104 0.000 0.944 80 P CB -0.123 31.599 31.700 0.036 0.000 1.569 81 E N -1.902 118.400 120.200 0.170 0.000 2.743 81 E HA 0.141 4.491 4.350 0.000 0.000 0.222 81 E C -0.191 176.569 176.600 0.268 0.000 0.959 81 E CA -0.171 56.341 56.400 0.187 0.000 1.198 81 E CB -0.102 29.681 29.700 0.140 0.000 1.100 81 E HN -0.063 nan 8.360 nan 0.000 0.518 82 D N 0.598 121.186 120.400 0.314 0.000 2.440 82 D HA 0.087 4.728 4.640 0.000 0.000 0.216 82 D C -0.850 175.677 176.300 0.377 0.000 1.150 82 D CA -0.330 53.931 54.000 0.435 0.000 0.832 82 D CB 0.017 41.031 40.800 0.357 0.000 0.992 82 D HN 0.135 nan 8.370 nan 0.000 0.502 83 F N 2.252 122.292 119.950 0.150 0.000 2.556 83 F HA 0.417 4.944 4.527 0.000 0.000 0.344 83 F C 0.076 175.894 175.800 0.029 0.000 1.255 83 F CA -0.227 57.827 58.000 0.090 0.000 1.091 83 F CB -0.256 38.778 39.000 0.057 0.000 1.325 83 F HN -0.049 nan 8.300 nan 0.000 0.627 84 A N 3.078 125.733 122.820 -0.274 0.000 2.567 84 A HA 0.542 4.862 4.320 0.000 0.000 0.291 84 A C -0.714 176.582 177.584 -0.480 0.000 1.048 84 A CA -0.897 50.915 52.037 -0.374 0.000 0.661 84 A CB 0.644 19.433 19.000 -0.352 0.000 1.288 84 A HN 0.353 nan 8.150 nan 0.000 0.424 85 T N 1.139 115.449 114.554 -0.406 0.000 2.889 85 T HA 0.578 4.928 4.350 0.000 0.000 0.291 85 T C -1.045 173.397 174.700 -0.430 0.000 0.995 85 T CA 0.531 62.418 62.100 -0.355 0.000 1.092 85 T CB 0.151 68.823 68.868 -0.327 0.000 0.954 85 T HN 0.352 nan 8.240 nan 0.000 0.506 86 Y N 1.127 121.369 120.300 -0.096 0.000 2.364 86 Y HA 0.508 5.058 4.550 0.000 0.000 0.340 86 Y C -0.597 175.349 175.900 0.077 0.000 0.975 86 Y CA -0.985 57.183 58.100 0.114 0.000 1.089 86 Y CB 1.422 39.985 38.460 0.171 0.000 1.192 86 Y HN 0.615 nan 8.280 nan 0.000 0.454 87 Y N 1.901 122.458 120.300 0.430 0.000 2.361 87 Y HA 0.440 4.990 4.550 0.000 0.000 0.337 87 Y C -0.320 175.722 175.900 0.236 0.000 0.965 87 Y CA -1.338 56.935 58.100 0.289 0.000 1.091 87 Y CB 1.444 40.007 38.460 0.171 0.000 1.182 87 Y HN 0.735 nan 8.280 nan 0.000 0.450 88 c N 2.228 120.875 118.600 0.079 0.000 2.325 88 c HA 0.612 5.182 4.570 0.000 0.000 0.347 88 c C -0.191 173.819 174.090 -0.133 0.000 1.263 88 c CA -0.834 55.211 56.329 -0.474 0.000 1.806 88 c CB -0.250 41.573 42.510 -1.144 0.000 2.405 88 c HN 0.897 nan 8.230 nan 0.000 0.537 89 Q N 3.463 123.209 119.800 -0.090 0.000 2.271 89 Q HA 0.351 4.691 4.340 0.000 0.000 0.258 89 Q C -0.221 175.658 176.000 -0.202 0.000 0.936 89 Q CA -0.213 55.514 55.803 -0.126 0.000 0.909 89 Q CB 1.139 29.814 28.738 -0.105 0.000 1.253 89 Q HN 0.886 nan 8.270 nan 0.000 0.440 90 Q N 2.869 122.550 119.800 -0.199 0.000 2.295 90 Q HA 0.091 4.431 4.340 0.000 0.000 0.259 90 Q C -0.720 175.228 176.000 -0.088 0.000 0.976 90 Q CA 0.175 55.902 55.803 -0.127 0.000 0.923 90 Q CB 1.355 30.040 28.738 -0.089 0.000 1.185 90 Q HN 0.832 nan 8.270 nan 0.000 0.410 91 S N 3.613 119.317 115.700 0.006 0.000 2.582 91 S HA 0.072 4.542 4.470 0.000 0.000 0.234 91 S C 0.462 174.979 174.600 -0.138 0.000 0.961 91 S CA -0.349 57.834 58.200 -0.028 0.000 0.953 91 S CB -0.021 63.225 63.200 0.076 0.000 0.800 91 S HN 0.747 nan 8.310 nan 0.000 0.471 92 Y N 0.514 120.698 120.300 -0.195 0.000 2.500 92 Y HA 0.470 5.020 4.550 0.000 0.000 0.284 92 Y C 1.027 176.808 175.900 -0.200 0.000 1.118 92 Y CA 0.465 58.422 58.100 -0.238 0.000 1.241 92 Y CB 0.331 38.762 38.460 -0.049 0.000 1.171 92 Y HN 0.343 nan 8.280 nan 0.000 0.540 93 S N -0.970 114.749 115.700 0.032 0.000 2.704 93 S HA 0.604 5.074 4.470 0.000 0.000 0.296 93 S C -1.048 173.516 174.600 -0.060 0.000 1.138 93 S CA -0.367 57.812 58.200 -0.035 0.000 0.875 93 S CB 1.259 64.499 63.200 0.066 0.000 1.151 93 S HN 0.179 nan 8.310 nan 0.000 0.500 94 T N 2.590 117.106 114.554 -0.063 0.000 2.807 94 T HA 0.688 5.038 4.350 0.000 0.000 0.279 94 T C -2.694 171.977 174.700 -0.048 0.000 0.993 94 T CA -1.232 60.827 62.100 -0.069 0.000 0.970 94 T CB 0.977 69.799 68.868 -0.077 0.000 0.950 94 T HN 0.577 nan 8.240 nan 0.000 0.441 95 P HA 0.288 nan 4.420 nan 0.000 0.278 95 P C -0.616 176.626 177.300 -0.096 0.000 1.238 95 P CA -0.716 62.340 63.100 -0.073 0.000 0.794 95 P CB 0.660 32.324 31.700 -0.060 0.000 0.955 96 N N 1.247 119.861 118.700 -0.142 0.000 2.483 96 N HA 0.101 4.841 4.740 0.000 0.000 0.264 96 N C 0.304 175.663 175.510 -0.252 0.000 1.197 96 N CA 0.410 53.342 53.050 -0.197 0.000 0.927 96 N CB 0.397 38.728 38.487 -0.260 0.000 1.065 96 N HN 0.517 nan 8.380 nan 0.000 0.461 97 T N -0.551 113.882 114.554 -0.202 0.000 2.824 97 T HA 0.515 4.865 4.350 0.000 0.000 0.280 97 T C 0.359 174.947 174.700 -0.187 0.000 0.995 97 T CA -0.709 61.296 62.100 -0.158 0.000 1.009 97 T CB 0.673 69.512 68.868 -0.048 0.000 0.955 97 T HN 0.179 nan 8.240 nan 0.000 0.452 98 F N 0.910 120.813 119.950 -0.078 0.000 2.173 98 F HA 0.548 5.075 4.527 0.000 0.000 0.280 98 F C 1.874 177.673 175.800 -0.002 0.000 1.175 98 F CA 0.298 58.253 58.000 -0.076 0.000 1.166 98 F CB 0.167 39.058 39.000 -0.181 0.000 1.589 98 F HN 0.893 nan 8.300 nan 0.000 0.513 99 G N -0.728 108.300 108.800 0.379 0.000 3.137 99 G HA2 0.317 4.277 3.960 0.000 0.000 0.163 99 G HA3 0.317 4.277 3.960 0.000 0.000 0.163 99 G C -0.109 174.990 174.900 0.332 0.000 1.602 99 G CA -0.159 45.108 45.100 0.279 0.000 1.067 99 G HN 0.597 nan 8.290 nan 0.000 0.568 100 Q N -1.505 118.479 119.800 0.308 0.000 2.063 100 Q HA 0.370 4.710 4.340 0.000 0.000 0.234 100 Q C 0.582 176.620 176.000 0.064 0.000 0.748 100 Q CA 0.174 56.115 55.803 0.230 0.000 0.915 100 Q CB 1.929 30.736 28.738 0.115 0.000 1.188 100 Q HN 1.167 nan 8.270 nan 0.000 0.456 101 G N 1.225 109.890 108.800 -0.225 0.000 2.721 101 G HA2 -0.158 3.802 3.960 0.000 0.000 0.686 101 G HA3 -0.158 3.802 3.960 0.000 0.000 0.686 101 G C -0.565 174.203 174.900 -0.221 0.000 1.236 101 G CA -0.399 44.289 45.100 -0.686 0.000 0.786 101 G HN -0.025 nan 8.290 nan 0.000 0.616 102 T N 2.764 117.238 114.554 -0.134 0.000 2.912 102 T HA 0.396 4.746 4.350 0.000 0.000 0.326 102 T C 0.470 175.148 174.700 -0.036 0.000 1.080 102 T CA -0.577 61.509 62.100 -0.023 0.000 1.000 102 T CB 0.706 69.615 68.868 0.069 0.000 1.008 102 T HN 0.586 nan 8.240 nan 0.000 0.473 103 K N 2.736 123.083 120.400 -0.087 0.000 2.237 103 K HA 0.217 4.537 4.320 0.000 0.000 0.283 103 K C -0.030 176.499 176.600 -0.119 0.000 1.080 103 K CA -0.210 55.999 56.287 -0.131 0.000 0.965 103 K CB 0.187 32.608 32.500 -0.131 0.000 1.098 103 K HN 0.329 nan 8.250 nan 0.000 0.434 104 V N 4.632 124.485 119.914 -0.101 0.000 2.223 104 V HA -0.006 4.114 4.120 0.000 0.000 0.249 104 V C 0.603 176.540 176.094 -0.261 0.000 1.233 104 V CA -0.404 61.862 62.300 -0.057 0.000 1.131 104 V CB -0.728 31.201 31.823 0.177 0.000 1.298 104 V HN 0.692 nan 8.190 nan 0.000 0.498 105 E N 4.931 124.994 120.200 -0.228 0.000 2.351 105 E HA 0.516 4.866 4.350 0.000 0.000 0.255 105 E C -0.456 176.246 176.600 0.170 0.000 1.188 105 E CA -0.628 55.724 56.400 -0.081 0.000 0.940 105 E CB 1.605 31.344 29.700 0.065 0.000 1.094 105 E HN 0.379 nan 8.360 nan 0.000 0.474 106 I N 0.000 120.771 120.570 0.335 0.000 2.984 106 I HA 0.000 4.170 4.170 0.000 0.000 0.288 106 I CA 0.000 61.441 61.300 0.234 0.000 1.566 106 I CB 0.000 38.185 38.000 0.308 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494