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 3kfd_1_B DATA FIRST_RESID 1 DATA SEQUENCE ALDTNYcFSS TEKNccVRQL YIDFRKDLGW KWIHEPKGYH ANFcLGPcPY DATA SEQUENCE IWSLDTQYSK VLALYNQHNP GASAAPCcVP QALEPLPIVY YVGRKPKVEQ DATA SEQUENCE LSNMIVRScK cS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.413 177.584 -0.284 0.000 1.274 1 A CA 0.000 51.895 52.037 -0.238 0.000 0.836 1 A CB 0.000 18.807 19.000 -0.322 0.000 0.831 2 L N 3.213 124.218 121.223 -0.364 0.000 2.562 2 L HA 0.400 4.740 4.340 -0.001 0.000 0.271 2 L C -0.166 176.586 176.870 -0.197 0.000 1.167 2 L CA 0.359 54.977 54.840 -0.370 0.000 0.917 2 L CB -0.357 41.487 42.059 -0.358 0.000 1.187 2 L HN 0.658 nan 8.230 nan 0.000 0.482 3 D N -0.188 120.134 120.400 -0.129 0.000 2.566 3 D HA 0.298 4.938 4.640 -0.001 0.000 0.254 3 D C 0.677 176.973 176.300 -0.007 0.000 1.090 3 D CA -0.767 53.208 54.000 -0.041 0.000 1.034 3 D CB 0.875 41.673 40.800 -0.003 0.000 1.434 3 D HN 0.189 nan 8.370 nan 0.000 0.509 4 T N -0.495 114.103 114.554 0.074 0.000 2.665 4 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 4 T C 1.405 176.275 174.700 0.283 0.000 1.035 4 T CA 1.597 63.844 62.100 0.245 0.000 1.151 4 T CB -0.525 68.559 68.868 0.361 0.000 0.862 4 T HN 0.402 nan 8.240 nan 0.000 0.438 5 N N 0.282 119.094 118.700 0.187 0.000 2.069 5 N HA -0.120 4.619 4.740 -0.001 0.000 0.191 5 N C 1.644 177.232 175.510 0.130 0.000 1.031 5 N CA 1.351 54.491 53.050 0.151 0.000 0.852 5 N CB -0.597 37.951 38.487 0.102 0.000 1.018 5 N HN 0.551 nan 8.380 nan 0.000 0.423 6 Y N 0.928 121.222 120.300 -0.009 0.000 2.133 6 Y HA -0.135 4.415 4.550 -0.000 0.000 0.287 6 Y C 2.222 178.090 175.900 -0.053 0.000 1.134 6 Y CA 1.384 59.465 58.100 -0.032 0.000 1.133 6 Y CB -0.187 38.236 38.460 -0.062 0.000 0.987 6 Y HN 0.003 nan 8.280 nan 0.000 0.502 7 c N 0.016 118.707 118.600 0.152 0.000 2.696 7 c HA 0.136 4.705 4.570 -0.001 0.000 0.264 7 c C 1.768 175.722 174.090 -0.227 0.000 1.288 7 c CA -0.129 56.191 56.329 -0.014 0.000 1.717 7 c CB -1.647 40.792 42.510 -0.118 0.000 1.893 7 c HN 0.534 nan 8.230 nan 0.000 0.577 8 F N 1.244 121.202 119.950 0.013 0.000 2.746 8 F HA 0.046 4.573 4.527 -0.001 0.000 0.297 8 F C 2.448 178.223 175.800 -0.041 0.000 1.113 8 F CA 0.854 58.840 58.000 -0.024 0.000 1.367 8 F CB -0.301 38.682 39.000 -0.029 0.000 1.111 8 F HN 0.231 nan 8.300 nan 0.000 0.590 9 S N -1.584 114.164 115.700 0.080 0.000 2.456 9 S HA 0.081 4.551 4.470 -0.001 0.000 0.224 9 S C 1.168 175.735 174.600 -0.055 0.000 1.035 9 S CA 0.459 58.659 58.200 -0.001 0.000 0.940 9 S CB -0.482 62.690 63.200 -0.048 0.000 0.799 9 S HN 0.208 nan 8.310 nan 0.000 0.508 10 S N 0.420 116.059 115.700 -0.102 0.000 2.841 10 S HA 0.689 5.159 4.470 -0.001 0.000 0.274 10 S C -0.255 174.321 174.600 -0.041 0.000 1.044 10 S CA -0.040 58.095 58.200 -0.108 0.000 0.952 10 S CB 1.089 64.151 63.200 -0.229 0.000 1.331 10 S HN 0.400 nan 8.310 nan 0.000 0.610 11 T N -0.110 114.433 114.554 -0.019 0.000 3.422 11 T HA 0.369 4.718 4.350 -0.001 0.000 0.327 11 T C -0.566 174.155 174.700 0.034 0.000 0.840 11 T CA -0.302 61.803 62.100 0.008 0.000 1.126 11 T CB 1.031 69.897 68.868 -0.002 0.000 1.008 11 T HN 0.581 nan 8.240 nan 0.000 0.485 12 E N 3.133 123.385 120.200 0.087 0.000 2.472 12 E HA 0.276 4.625 4.350 -0.001 0.000 0.196 12 E C 1.207 177.806 176.600 -0.002 0.000 1.033 12 E CA 0.209 56.671 56.400 0.103 0.000 0.886 12 E CB -0.003 29.887 29.700 0.316 0.000 0.944 12 E HN 0.777 nan 8.360 nan 0.000 0.492 13 K N 0.193 120.592 120.400 -0.002 0.000 2.914 13 K HA -0.261 4.059 4.320 -0.001 0.000 0.253 13 K C -0.511 176.049 176.600 -0.067 0.000 0.986 13 K CA 0.785 57.053 56.287 -0.031 0.000 0.730 13 K CB -0.932 31.545 32.500 -0.039 0.000 1.228 13 K HN 0.119 nan 8.250 nan 0.000 0.483 14 N N -0.407 118.257 118.700 -0.059 0.000 2.380 14 N HA 0.189 4.929 4.740 -0.001 0.000 0.290 14 N C -1.066 174.506 175.510 0.104 0.000 1.236 14 N CA -0.579 52.397 53.050 -0.123 0.000 0.780 14 N CB 1.560 39.720 38.487 -0.544 0.000 1.438 14 N HN 0.241 nan 8.380 nan 0.000 0.491 15 c N 1.865 120.568 118.600 0.172 0.000 1.912 15 c HA 0.193 4.762 4.570 -0.001 0.000 0.414 15 c C 0.745 174.961 174.090 0.211 0.000 1.545 15 c CA -0.004 56.455 56.329 0.217 0.000 1.468 15 c CB -2.431 40.239 42.510 0.267 0.000 2.697 15 c HN 0.572 nan 8.230 nan 0.000 0.597 16 c N 5.543 124.170 118.600 0.044 0.000 3.034 16 c HA 0.459 5.029 4.570 -0.001 0.000 0.336 16 c C -0.329 173.657 174.090 -0.173 0.000 1.304 16 c CA -0.172 56.123 56.329 -0.056 0.000 1.197 16 c CB 0.375 42.869 42.510 -0.027 0.000 1.373 16 c HN 1.495 nan 8.230 nan 0.000 0.459 17 V N 3.885 123.650 119.914 -0.249 0.000 2.420 17 V HA 0.363 4.482 4.120 -0.001 0.000 0.274 17 V C 0.672 176.455 176.094 -0.518 0.000 1.003 17 V CA 0.101 62.195 62.300 -0.344 0.000 1.092 17 V CB -0.589 31.052 31.823 -0.303 0.000 1.002 17 V HN 0.761 nan 8.190 nan 0.000 0.473 18 R N 3.454 123.581 120.500 -0.620 0.000 2.574 18 R HA 0.442 4.782 4.340 -0.001 0.000 0.266 18 R C -0.127 175.970 176.300 -0.338 0.000 1.157 18 R CA -0.575 55.141 56.100 -0.640 0.000 1.187 18 R CB 0.453 30.054 30.300 -1.165 0.000 1.179 18 R HN 0.850 nan 8.270 nan 0.000 0.600 19 Q N 0.471 120.252 119.800 -0.032 0.000 2.293 19 Q HA 0.510 4.849 4.340 -0.001 0.000 0.261 19 Q C -1.479 174.673 176.000 0.253 0.000 0.960 19 Q CA -0.685 55.242 55.803 0.206 0.000 0.882 19 Q CB 1.252 30.122 28.738 0.219 0.000 1.275 19 Q HN 0.268 nan 8.270 nan 0.000 0.445 20 L N 3.897 125.277 121.223 0.262 0.000 2.493 20 L HA 0.448 4.788 4.340 -0.001 0.000 0.265 20 L C -2.290 174.692 176.870 0.186 0.000 0.954 20 L CA -0.540 54.471 54.840 0.285 0.000 0.844 20 L CB 1.716 44.025 42.059 0.418 0.000 1.302 20 L HN 0.666 nan 8.230 nan 0.000 0.405 21 Y N 5.435 125.756 120.300 0.034 0.000 2.341 21 Y HA 0.771 5.320 4.550 -0.001 0.000 0.337 21 Y C -0.890 174.888 175.900 -0.204 0.000 1.014 21 Y CA -0.847 57.228 58.100 -0.042 0.000 1.111 21 Y CB 1.296 39.794 38.460 0.063 0.000 1.194 21 Y HN 0.538 nan 8.280 nan 0.000 0.462 22 I N 6.073 126.013 120.570 -1.051 0.000 2.389 22 I HA 0.209 4.379 4.170 -0.001 0.000 0.288 22 I C -0.886 174.559 176.117 -1.121 0.000 0.999 22 I CA -0.797 59.974 61.300 -0.882 0.000 1.129 22 I CB 1.426 38.999 38.000 -0.712 0.000 1.288 22 I HN 0.552 nan 8.210 nan 0.000 0.444 23 D N 6.103 126.084 120.400 -0.699 0.000 2.347 23 D HA 0.165 4.805 4.640 -0.001 0.000 0.235 23 D C 0.844 176.951 176.300 -0.322 0.000 1.149 23 D CA -0.257 53.461 54.000 -0.470 0.000 0.850 23 D CB 0.797 41.508 40.800 -0.149 0.000 1.061 23 D HN 0.260 nan 8.370 nan 0.000 0.487 24 F N 2.752 122.608 119.950 -0.156 0.000 2.087 24 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 24 F C 2.425 178.164 175.800 -0.101 0.000 1.100 24 F CA 1.231 59.151 58.000 -0.134 0.000 1.226 24 F CB -0.281 38.687 39.000 -0.053 0.000 0.983 24 F HN 0.372 nan 8.300 nan 0.000 0.479 25 R N -0.347 120.233 120.500 0.133 0.000 2.236 25 R HA -0.014 4.325 4.340 -0.001 0.000 0.208 25 R C 1.567 177.889 176.300 0.036 0.000 1.036 25 R CA 0.897 57.053 56.100 0.093 0.000 1.001 25 R CB -0.052 30.300 30.300 0.087 0.000 0.896 25 R HN 0.295 nan 8.270 nan 0.000 0.464 26 K N -1.149 119.246 120.400 -0.008 0.000 2.474 26 K HA 0.107 4.427 4.320 -0.001 0.000 0.204 26 K C 0.546 177.108 176.600 -0.064 0.000 1.220 26 K CA 0.082 56.355 56.287 -0.023 0.000 0.966 26 K CB 0.780 33.273 32.500 -0.012 0.000 1.049 26 K HN -0.058 nan 8.250 nan 0.000 0.554 27 D N 0.614 120.944 120.400 -0.117 0.000 2.338 27 D HA 0.104 4.743 4.640 -0.001 0.000 0.224 27 D C 1.646 177.829 176.300 -0.195 0.000 0.967 27 D CA 0.830 54.733 54.000 -0.161 0.000 0.896 27 D CB 0.584 41.248 40.800 -0.228 0.000 1.028 27 D HN 0.031 nan 8.370 nan 0.000 0.493 28 L N -0.880 120.191 121.223 -0.253 0.000 2.537 28 L HA 0.297 4.637 4.340 -0.001 0.000 0.224 28 L C 1.287 177.977 176.870 -0.299 0.000 1.065 28 L CA 0.501 55.095 54.840 -0.409 0.000 0.860 28 L CB 0.438 42.005 42.059 -0.820 0.000 1.086 28 L HN 0.098 nan 8.230 nan 0.000 0.482 29 G N -0.700 108.031 108.800 -0.115 0.000 2.137 29 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.237 29 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.237 29 G C -0.412 174.634 174.900 0.243 0.000 1.002 29 G CA -0.496 44.633 45.100 0.048 0.000 0.702 29 G HN 0.113 nan 8.290 nan 0.000 0.515 30 W N 0.484 121.845 121.300 0.102 0.000 2.316 30 W HA 0.660 5.320 4.660 -0.001 0.000 0.311 30 W C 0.953 177.449 176.519 -0.037 0.000 1.217 30 W CA -0.947 56.430 57.345 0.053 0.000 1.199 30 W CB 0.772 30.139 29.460 -0.154 0.000 1.202 30 W HN 0.099 nan 8.180 nan 0.000 0.528 31 K N 2.973 123.522 120.400 0.248 0.000 2.469 31 K HA 0.061 4.381 4.320 -0.001 0.000 0.204 31 K C 1.117 177.796 176.600 0.132 0.000 1.047 31 K CA -0.084 56.289 56.287 0.143 0.000 1.072 31 K CB 0.457 33.053 32.500 0.161 0.000 0.863 31 K HN 0.579 nan 8.250 nan 0.000 0.530 32 W N 0.504 121.822 121.300 0.030 0.000 3.278 32 W HA 0.361 5.021 4.660 -0.000 0.000 0.308 32 W C -0.125 176.384 176.519 -0.016 0.000 1.253 32 W CA -0.237 57.098 57.345 -0.018 0.000 1.759 32 W CB -0.213 29.167 29.460 -0.134 0.000 1.093 32 W HN -0.214 nan 8.180 nan 0.000 0.648 33 I N 2.310 122.514 120.570 -0.611 0.000 2.297 33 I HA 0.038 4.207 4.170 -0.001 0.000 0.291 33 I C 1.567 177.603 176.117 -0.135 0.000 1.033 33 I CA -0.447 60.500 61.300 -0.588 0.000 1.253 33 I CB 1.024 38.332 38.000 -1.153 0.000 1.396 33 I HN -0.074 nan 8.210 nan 0.000 0.476 34 H N 5.226 124.295 119.070 -0.002 0.000 2.428 34 H HA 0.092 4.647 4.556 -0.001 0.000 0.296 34 H C -0.043 175.325 175.328 0.067 0.000 1.062 34 H CA 1.291 57.393 56.048 0.090 0.000 1.350 34 H CB 0.479 30.380 29.762 0.231 0.000 1.403 34 H HN 0.598 nan 8.280 nan 0.000 0.533 35 E N -0.727 119.466 120.200 -0.013 0.000 2.422 35 E HA 0.286 4.635 4.350 -0.001 0.000 0.289 35 E C -2.818 173.806 176.600 0.039 0.000 0.985 35 E CA -2.054 54.328 56.400 -0.029 0.000 0.812 35 E CB 1.643 31.331 29.700 -0.019 0.000 1.226 35 E HN 0.060 nan 8.360 nan 0.000 0.419 36 P HA 0.241 nan 4.420 nan 0.000 0.277 36 P C -0.089 177.345 177.300 0.223 0.000 1.276 36 P CA -0.256 62.932 63.100 0.147 0.000 0.788 36 P CB 0.657 32.479 31.700 0.203 0.000 1.114 37 K N -0.590 119.919 120.400 0.181 0.000 2.400 37 K HA 0.297 4.617 4.320 -0.001 0.000 0.194 37 K C 0.915 177.629 176.600 0.189 0.000 1.033 37 K CA 0.320 56.730 56.287 0.205 0.000 1.021 37 K CB 0.062 32.622 32.500 0.101 0.000 0.808 37 K HN 0.630 nan 8.250 nan 0.000 0.505 38 G N 0.372 109.212 108.800 0.065 0.000 2.506 38 G HA2 0.419 4.378 3.960 -0.001 0.000 0.292 38 G HA3 0.419 4.378 3.960 -0.001 0.000 0.292 38 G C -2.154 172.622 174.900 -0.207 0.000 1.425 38 G CA -0.794 44.048 45.100 -0.429 0.000 0.788 38 G HN 0.105 nan 8.290 nan 0.000 0.490 39 Y N -1.100 118.756 120.300 -0.740 0.000 2.641 39 Y HA 0.664 5.214 4.550 -0.001 0.000 0.333 39 Y C -1.433 174.272 175.900 -0.325 0.000 1.174 39 Y CA -1.594 56.289 58.100 -0.362 0.000 1.057 39 Y CB 0.922 39.281 38.460 -0.167 0.000 1.322 39 Y HN 0.595 nan 8.280 nan 0.000 0.457 40 H N 2.650 121.671 119.070 -0.082 0.000 2.846 40 H HA 0.593 5.148 4.556 -0.000 0.000 0.278 40 H C 0.260 175.430 175.328 -0.263 0.000 1.117 40 H CA 0.462 56.420 56.048 -0.150 0.000 1.406 40 H CB 1.474 31.247 29.762 0.019 0.000 1.445 40 H HN 0.914 nan 8.280 nan 0.000 0.469 41 A N 3.768 126.337 122.820 -0.419 0.000 1.956 41 A HA 0.016 4.336 4.320 -0.001 0.000 0.212 41 A C 0.748 178.377 177.584 0.075 0.000 1.188 41 A CA 0.131 52.066 52.037 -0.169 0.000 0.675 41 A CB 0.179 18.989 19.000 -0.316 0.000 0.845 41 A HN 0.851 nan 8.150 nan 0.000 0.455 42 N N -2.049 116.716 118.700 0.108 0.000 6.832 42 N HA -0.147 4.592 4.740 -0.001 0.000 0.417 42 N C -0.318 175.384 175.510 0.320 0.000 0.938 42 N CA 1.617 54.794 53.050 0.211 0.000 1.317 42 N CB -1.185 37.421 38.487 0.197 0.000 0.820 42 N HN 1.080 nan 8.380 nan 0.000 0.305 43 F N -3.283 116.704 119.950 0.061 0.000 2.807 43 F HA 0.683 5.210 4.527 -0.000 0.000 0.316 43 F C -1.259 174.558 175.800 0.030 0.000 1.162 43 F CA -1.261 56.762 58.000 0.037 0.000 0.910 43 F CB 0.807 39.819 39.000 0.020 0.000 1.314 43 F HN 0.630 nan 8.300 nan 0.000 0.454 44 c N 2.196 120.876 118.600 0.133 0.000 2.329 44 c HA 0.915 5.484 4.570 -0.001 0.000 0.329 44 c C -0.698 173.460 174.090 0.113 0.000 1.275 44 c CA -0.484 55.852 56.329 0.013 0.000 1.726 44 c CB 0.510 43.049 42.510 0.047 0.000 2.291 44 c HN 0.796 nan 8.230 nan 0.000 0.514 45 L N 2.420 123.650 121.223 0.011 0.000 2.556 45 L HA 0.916 5.255 4.340 -0.001 0.000 0.257 45 L C -0.257 176.640 176.870 0.045 0.000 0.955 45 L CA 0.889 55.785 54.840 0.092 0.000 0.850 45 L CB 1.876 44.055 42.059 0.200 0.000 1.398 45 L HN 1.155 nan 8.230 nan 0.000 0.412 46 G N 2.878 111.715 108.800 0.062 0.000 2.402 46 G HA2 0.197 4.156 3.960 -0.001 0.000 0.666 46 G HA3 0.197 4.156 3.960 -0.001 0.000 0.666 46 G C -3.322 171.603 174.900 0.041 0.000 1.402 46 G CA -0.538 44.585 45.100 0.038 0.000 0.920 46 G HN 0.544 nan 8.290 nan 0.000 0.651 47 P HA 0.440 nan 4.420 nan 0.000 0.274 47 P C -0.079 177.234 177.300 0.023 0.000 1.260 47 P CA -0.346 62.754 63.100 -0.000 0.000 0.793 47 P CB 0.940 32.611 31.700 -0.048 0.000 1.048 48 c N 1.306 119.934 118.600 0.047 0.000 3.002 48 c HA 0.308 4.878 4.570 -0.001 0.000 0.248 48 c C -1.959 172.185 174.090 0.089 0.000 1.153 48 c CA -1.192 55.208 56.329 0.117 0.000 1.502 48 c CB 0.031 42.625 42.510 0.140 0.000 1.805 48 c HN 0.516 nan 8.230 nan 0.000 0.450 49 P HA -0.024 nan 4.420 nan 0.000 0.271 49 P C -0.538 176.852 177.300 0.150 0.000 1.244 49 P CA -0.126 63.001 63.100 0.045 0.000 0.793 49 P CB 0.655 32.311 31.700 -0.073 0.000 0.984 50 Y N 2.107 122.436 120.300 0.049 0.000 2.717 50 Y HA 0.020 4.570 4.550 -0.001 0.000 0.330 50 Y C 1.219 177.181 175.900 0.103 0.000 1.217 50 Y CA 0.195 58.336 58.100 0.069 0.000 1.506 50 Y CB -0.709 37.781 38.460 0.051 0.000 1.268 50 Y HN 0.255 nan 8.280 nan 0.000 0.561 51 I N 6.975 127.174 120.570 -0.619 0.000 7.627 51 I HA -0.341 3.829 4.170 -0.001 0.000 0.126 51 I C -0.752 175.352 176.117 -0.022 0.000 1.803 51 I CA 0.843 61.873 61.300 -0.451 0.000 2.130 51 I CB -0.511 37.118 38.000 -0.620 0.000 3.611 51 I HN 0.812 nan 8.210 nan 0.000 0.197 52 W N 7.173 128.365 121.300 -0.181 0.000 2.183 52 W HA 0.340 5.000 4.660 -0.001 0.000 0.289 52 W C 0.511 176.959 176.519 -0.118 0.000 1.029 52 W CA -0.037 57.230 57.345 -0.129 0.000 1.264 52 W CB 1.100 30.506 29.460 -0.091 0.000 1.232 52 W HN 0.456 nan 8.180 nan 0.000 0.311 53 S N 2.995 118.447 115.700 -0.414 0.000 3.631 53 S HA -0.246 4.224 4.470 -0.001 0.000 0.366 53 S C 0.021 174.518 174.600 -0.171 0.000 0.993 53 S CA 0.665 58.645 58.200 -0.367 0.000 1.167 53 S CB -1.594 61.279 63.200 -0.544 0.000 0.909 53 S HN 0.468 nan 8.310 nan 0.000 0.478 54 L N 1.793 122.952 121.223 -0.106 0.000 2.369 54 L HA 0.207 4.547 4.340 -0.001 0.000 0.279 54 L C 1.616 178.461 176.870 -0.041 0.000 1.108 54 L CA -0.252 54.562 54.840 -0.044 0.000 0.852 54 L CB 0.566 42.606 42.059 -0.032 0.000 1.169 54 L HN 0.337 nan 8.230 nan 0.000 0.452 55 D N 1.780 122.171 120.400 -0.016 0.000 2.077 55 D HA -0.113 4.527 4.640 -0.001 0.000 0.193 55 D C 0.840 177.146 176.300 0.009 0.000 0.989 55 D CA 1.219 55.213 54.000 -0.009 0.000 0.831 55 D CB 0.471 41.276 40.800 0.009 0.000 0.979 55 D HN 0.522 nan 8.370 nan 0.000 0.449 56 T N -1.452 113.127 114.554 0.042 0.000 2.910 56 T HA 0.195 4.544 4.350 -0.001 0.000 0.287 56 T C 0.771 175.516 174.700 0.075 0.000 1.050 56 T CA -0.510 61.626 62.100 0.060 0.000 1.011 56 T CB 1.447 70.366 68.868 0.086 0.000 1.195 56 T HN -0.048 nan 8.240 nan 0.000 0.540 57 Q N 0.198 120.047 119.800 0.082 0.000 2.112 57 Q HA -0.162 4.177 4.340 -0.001 0.000 0.206 57 Q C 1.595 177.662 176.000 0.111 0.000 0.987 57 Q CA 1.921 57.776 55.803 0.086 0.000 0.858 57 Q CB -0.317 28.469 28.738 0.081 0.000 0.905 57 Q HN 0.809 nan 8.270 nan 0.000 0.420 58 Y N 1.015 121.330 120.300 0.024 0.000 2.224 58 Y HA -0.225 4.325 4.550 -0.001 0.000 0.289 58 Y C 2.378 178.300 175.900 0.037 0.000 1.146 58 Y CA 1.706 59.819 58.100 0.022 0.000 1.182 58 Y CB -0.198 38.267 38.460 0.008 0.000 0.983 58 Y HN 0.003 nan 8.280 nan 0.000 0.524 59 S N 0.509 116.224 115.700 0.024 0.000 2.368 59 S HA -0.182 4.288 4.470 -0.001 0.000 0.225 59 S C 1.854 176.439 174.600 -0.025 0.000 1.030 59 S CA 1.421 59.602 58.200 -0.030 0.000 0.999 59 S CB -0.210 63.018 63.200 0.046 0.000 0.844 59 S HN 0.427 nan 8.310 nan 0.000 0.459 60 K N 1.130 121.546 120.400 0.028 0.000 2.057 60 K HA 0.010 4.330 4.320 -0.001 0.000 0.207 60 K C 2.137 178.797 176.600 0.100 0.000 1.049 60 K CA 0.860 57.217 56.287 0.116 0.000 0.931 60 K CB -0.963 31.615 32.500 0.130 0.000 0.714 60 K HN 0.297 nan 8.250 nan 0.000 0.440 61 V N 2.148 122.049 119.914 -0.021 0.000 2.307 61 V HA -0.174 3.945 4.120 -0.001 0.000 0.245 61 V C 2.512 178.544 176.094 -0.104 0.000 1.045 61 V CA 1.251 63.511 62.300 -0.066 0.000 1.024 61 V CB -0.422 31.341 31.823 -0.101 0.000 0.651 61 V HN 0.203 nan 8.190 nan 0.000 0.449 62 L N -0.218 120.834 121.223 -0.285 0.000 2.046 62 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 62 L C 2.691 179.577 176.870 0.026 0.000 1.077 62 L CA 1.660 56.369 54.840 -0.217 0.000 0.747 62 L CB -0.689 41.146 42.059 -0.374 0.000 0.896 62 L HN 0.409 nan 8.230 nan 0.000 0.432 63 A N 0.128 122.982 122.820 0.055 0.000 1.845 63 A HA -0.205 4.115 4.320 -0.001 0.000 0.215 63 A C 2.160 179.835 177.584 0.152 0.000 1.195 63 A CA 1.370 53.494 52.037 0.146 0.000 0.616 63 A CB -0.836 18.306 19.000 0.237 0.000 0.832 63 A HN 0.360 nan 8.150 nan 0.000 0.443 64 L N -1.900 119.397 121.223 0.122 0.000 2.189 64 L HA -0.240 4.099 4.340 -0.001 0.000 0.214 64 L C 2.568 179.503 176.870 0.107 0.000 1.097 64 L CA 1.881 56.737 54.840 0.027 0.000 0.764 64 L CB -0.550 41.455 42.059 -0.091 0.000 0.900 64 L HN 0.672 nan 8.230 nan 0.000 0.436 65 Y N 0.871 121.158 120.300 -0.021 0.000 2.153 65 Y HA -0.261 4.288 4.550 -0.001 0.000 0.289 65 Y C 2.396 178.318 175.900 0.036 0.000 1.127 65 Y CA 2.015 60.103 58.100 -0.020 0.000 1.131 65 Y CB -0.185 38.243 38.460 -0.054 0.000 0.995 65 Y HN 0.164 nan 8.280 nan 0.000 0.505 66 N N 0.008 118.804 118.700 0.161 0.000 2.520 66 N HA -0.181 4.559 4.740 -0.001 0.000 0.185 66 N C 1.782 177.288 175.510 -0.005 0.000 1.068 66 N CA 0.969 54.059 53.050 0.067 0.000 0.911 66 N CB -0.145 38.414 38.487 0.119 0.000 0.961 66 N HN 0.577 nan 8.380 nan 0.000 0.446 67 Q N -1.184 118.631 119.800 0.025 0.000 2.089 67 Q HA -0.081 4.258 4.340 -0.001 0.000 0.195 67 Q C 0.928 176.856 176.000 -0.120 0.000 0.963 67 Q CA 1.118 56.904 55.803 -0.029 0.000 0.834 67 Q CB 0.071 28.797 28.738 -0.019 0.000 0.906 67 Q HN 0.602 nan 8.270 nan 0.000 0.452 68 H N -0.253 118.713 119.070 -0.173 0.000 2.548 68 H HA 0.195 4.751 4.556 -0.001 0.000 0.268 68 H C -0.324 174.868 175.328 -0.227 0.000 0.975 68 H CA 0.484 56.423 56.048 -0.182 0.000 1.195 68 H CB 0.278 29.931 29.762 -0.181 0.000 1.397 68 H HN 0.129 nan 8.280 nan 0.000 0.572 69 N N 1.490 120.077 118.700 -0.188 0.000 2.576 69 N HA 0.176 4.916 4.740 -0.001 0.000 0.269 69 N C -3.039 172.389 175.510 -0.138 0.000 1.058 69 N CA -1.412 51.497 53.050 -0.236 0.000 0.860 69 N CB 2.461 40.637 38.487 -0.519 0.000 1.249 69 N HN -0.016 nan 8.380 nan 0.000 0.525 70 P HA 0.123 nan 4.420 nan 0.000 0.276 70 P C 0.817 178.104 177.300 -0.021 0.000 1.235 70 P CA 0.410 63.482 63.100 -0.046 0.000 0.772 70 P CB 0.625 32.298 31.700 -0.044 0.000 0.871 71 G N 3.104 111.904 108.800 -0.001 0.000 2.283 71 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.280 71 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.280 71 G C 1.000 175.923 174.900 0.038 0.000 1.029 71 G CA 0.222 45.332 45.100 0.017 0.000 0.840 71 G HN 0.682 nan 8.290 nan 0.000 0.505 72 A N -0.491 122.365 122.820 0.060 0.000 2.216 72 A HA 0.438 4.758 4.320 -0.001 0.000 0.214 72 A C 2.171 179.839 177.584 0.141 0.000 1.160 72 A CA 1.807 53.920 52.037 0.127 0.000 0.725 72 A CB -0.330 18.808 19.000 0.229 0.000 0.784 72 A HN 2.312 nan 8.150 nan 0.000 0.472 73 S N -3.793 111.965 115.700 0.098 0.000 2.929 73 S HA -0.209 4.260 4.470 -0.001 0.000 0.271 73 S C 0.287 174.938 174.600 0.085 0.000 1.295 73 S CA 1.491 59.737 58.200 0.078 0.000 1.277 73 S CB -1.909 61.330 63.200 0.064 0.000 1.557 73 S HN 2.148 nan 8.310 nan 0.000 0.666 74 A N 0.613 123.506 122.820 0.122 0.000 2.323 74 A HA 0.886 5.206 4.320 -0.001 0.000 0.305 74 A C 0.052 177.703 177.584 0.112 0.000 1.275 74 A CA 0.430 52.521 52.037 0.090 0.000 0.804 74 A CB 1.102 20.110 19.000 0.015 0.000 1.152 74 A HN 1.806 nan 8.150 nan 0.000 0.487 75 A N 3.441 126.305 122.820 0.073 0.000 2.612 75 A HA 0.875 5.194 4.320 -0.001 0.000 0.293 75 A C -3.227 174.388 177.584 0.053 0.000 1.075 75 A CA -1.360 50.718 52.037 0.068 0.000 0.680 75 A CB 0.655 19.702 19.000 0.078 0.000 1.279 75 A HN 0.501 nan 8.150 nan 0.000 0.411 76 P HA 0.286 nan 4.420 nan 0.000 0.266 76 P C -0.489 176.855 177.300 0.073 0.000 1.193 76 P CA -0.022 63.113 63.100 0.058 0.000 0.770 76 P CB 0.380 32.117 31.700 0.061 0.000 0.836 77 C N 3.521 122.867 119.300 0.077 0.000 2.456 77 C HA 0.404 4.864 4.460 -0.001 0.000 0.325 77 C C 0.398 175.433 174.990 0.074 0.000 1.217 77 C CA -0.609 58.453 59.018 0.075 0.000 1.687 77 C CB 0.408 28.191 27.740 0.072 0.000 2.270 77 C HN 0.731 nan 8.230 nan 0.000 0.499 78 c N 7.025 125.671 118.600 0.077 0.000 2.492 78 c HA 0.589 5.158 4.570 -0.001 0.000 0.362 78 c C 0.151 174.281 174.090 0.067 0.000 1.207 78 c CA 0.011 56.383 56.329 0.073 0.000 1.626 78 c CB -2.266 40.292 42.510 0.080 0.000 2.239 78 c HN 0.793 nan 8.230 nan 0.000 0.547 79 V N 4.993 124.938 119.914 0.053 0.000 2.962 79 V HA 0.771 4.890 4.120 -0.001 0.000 0.313 79 V C -2.599 173.518 176.094 0.039 0.000 1.099 79 V CA -2.286 60.046 62.300 0.055 0.000 0.971 79 V CB 1.827 33.684 31.823 0.056 0.000 1.028 79 V HN 0.611 nan 8.190 nan 0.000 0.430 80 P HA 0.088 nan 4.420 nan 0.000 0.267 80 P C -0.481 176.836 177.300 0.028 0.000 1.200 80 P CA 0.435 63.559 63.100 0.040 0.000 0.772 80 P CB 1.301 33.038 31.700 0.063 0.000 0.855 81 Q N 1.598 121.408 119.800 0.016 0.000 2.534 81 Q HA 0.243 4.583 4.340 -0.001 0.000 0.252 81 Q C 0.006 176.017 176.000 0.017 0.000 0.850 81 Q CA 0.052 55.860 55.803 0.009 0.000 0.974 81 Q CB 0.637 29.366 28.738 -0.014 0.000 1.205 81 Q HN 0.552 nan 8.270 nan 0.000 0.593 82 A N 1.645 124.479 122.820 0.023 0.000 2.285 82 A HA 0.575 4.895 4.320 -0.001 0.000 0.310 82 A C -1.342 176.275 177.584 0.054 0.000 1.266 82 A CA -0.496 51.561 52.037 0.033 0.000 0.832 82 A CB 0.622 19.639 19.000 0.027 0.000 1.163 82 A HN 0.242 nan 8.150 nan 0.000 0.499 83 L N 1.673 122.932 121.223 0.059 0.000 2.334 83 L HA 0.585 4.924 4.340 -0.001 0.000 0.275 83 L C 0.351 177.267 176.870 0.077 0.000 1.036 83 L CA 0.160 55.047 54.840 0.079 0.000 0.807 83 L CB 1.392 43.500 42.059 0.081 0.000 1.231 83 L HN 0.751 nan 8.230 nan 0.000 0.438 84 E N 3.251 123.508 120.200 0.094 0.000 2.293 84 E HA 0.433 4.782 4.350 -0.001 0.000 0.270 84 E C -2.474 174.176 176.600 0.084 0.000 0.879 84 E CA -1.908 54.543 56.400 0.085 0.000 0.756 84 E CB 2.196 31.950 29.700 0.091 0.000 1.208 84 E HN 0.330 nan 8.360 nan 0.000 0.428 85 P HA 0.035 nan 4.420 nan 0.000 0.270 85 P C -0.854 176.467 177.300 0.036 0.000 1.223 85 P CA -0.276 62.852 63.100 0.046 0.000 0.785 85 P CB 0.744 32.467 31.700 0.039 0.000 0.923 86 L N 2.761 123.985 121.223 0.001 0.000 2.457 86 L HA 0.477 4.817 4.340 -0.001 0.000 0.266 86 L C -2.709 174.152 176.870 -0.016 0.000 0.979 86 L CA -2.405 52.416 54.840 -0.032 0.000 0.857 86 L CB 1.885 43.832 42.059 -0.187 0.000 1.213 86 L HN 0.139 nan 8.230 nan 0.000 0.418 87 P HA 0.223 nan 4.420 nan 0.000 0.267 87 P C -0.823 176.494 177.300 0.029 0.000 1.209 87 P CA 0.214 63.330 63.100 0.027 0.000 0.763 87 P CB 0.629 32.349 31.700 0.034 0.000 0.816 88 I N 0.315 120.909 120.570 0.040 0.000 2.934 88 I HA 0.650 4.820 4.170 -0.001 0.000 0.306 88 I C -1.156 175.026 176.117 0.109 0.000 1.110 88 I CA -1.528 59.797 61.300 0.042 0.000 1.019 88 I CB 2.600 40.569 38.000 -0.052 0.000 1.227 88 I HN -0.072 nan 8.210 nan 0.000 0.434 89 V N 4.640 124.625 119.914 0.119 0.000 2.378 89 V HA 0.501 4.621 4.120 -0.001 0.000 0.288 89 V C -1.061 175.164 176.094 0.218 0.000 1.016 89 V CA -0.416 61.953 62.300 0.116 0.000 0.840 89 V CB 1.001 32.894 31.823 0.116 0.000 0.994 89 V HN 0.744 nan 8.190 nan 0.000 0.431 90 Y N 2.954 123.247 120.300 -0.011 0.000 2.524 90 Y HA 0.767 5.317 4.550 -0.001 0.000 0.347 90 Y C -1.543 174.339 175.900 -0.032 0.000 1.005 90 Y CA -2.119 56.031 58.100 0.084 0.000 1.025 90 Y CB 1.223 39.822 38.460 0.231 0.000 1.275 90 Y HN 0.497 nan 8.280 nan 0.000 0.460 91 Y N 2.355 122.676 120.300 0.035 0.000 2.350 91 Y HA 0.511 5.060 4.550 -0.001 0.000 0.340 91 Y C -0.321 175.567 175.900 -0.020 0.000 1.006 91 Y CA -0.785 57.266 58.100 -0.081 0.000 1.166 91 Y CB 1.658 40.078 38.460 -0.067 0.000 1.168 91 Y HN 0.557 nan 8.280 nan 0.000 0.502 92 V N 5.378 125.285 119.914 -0.012 0.000 2.270 92 V HA 0.492 4.611 4.120 -0.001 0.000 0.263 92 V C 0.719 176.840 176.094 0.045 0.000 1.066 92 V CA 0.393 62.711 62.300 0.030 0.000 0.857 92 V CB -0.157 31.643 31.823 -0.038 0.000 1.099 92 V HN 1.142 nan 8.190 nan 0.000 0.476 93 G N 5.524 114.371 108.800 0.079 0.000 2.509 93 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.256 93 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.256 93 G C 0.754 175.708 174.900 0.089 0.000 1.152 93 G CA 0.403 45.538 45.100 0.059 0.000 0.951 93 G HN 0.513 nan 8.290 nan 0.000 0.559 94 R N 0.585 121.126 120.500 0.070 0.000 2.276 94 R HA 0.115 4.454 4.340 -0.001 0.000 0.196 94 R C 0.421 176.831 176.300 0.185 0.000 0.961 94 R CA 0.285 56.438 56.100 0.090 0.000 1.024 94 R CB 0.000 30.322 30.300 0.035 0.000 0.940 94 R HN 0.177 nan 8.270 nan 0.000 0.480 95 K N 2.127 122.590 120.400 0.105 0.000 2.312 95 K HA 0.175 4.494 4.320 -0.001 0.000 0.287 95 K C -2.503 173.987 176.600 -0.185 0.000 1.062 95 K CA -1.944 54.338 56.287 -0.008 0.000 0.934 95 K CB 1.117 33.578 32.500 -0.065 0.000 1.027 95 K HN -0.126 nan 8.250 nan 0.000 0.478 96 P HA 0.165 nan 4.420 nan 0.000 0.275 96 P C -0.557 176.391 177.300 -0.586 0.000 1.276 96 P CA -0.088 62.450 63.100 -0.936 0.000 0.782 96 P CB 0.427 31.759 31.700 -0.614 0.000 0.851 97 K N 2.432 122.426 120.400 -0.676 0.000 2.159 97 K HA 0.561 4.880 4.320 -0.001 0.000 0.266 97 K C -1.071 175.256 176.600 -0.456 0.000 0.975 97 K CA -0.838 55.106 56.287 -0.572 0.000 0.865 97 K CB 1.128 33.124 32.500 -0.840 0.000 1.087 97 K HN 0.107 nan 8.250 nan 0.000 0.446 98 V N 3.713 123.484 119.914 -0.239 0.000 2.588 98 V HA 0.409 4.529 4.120 -0.001 0.000 0.304 98 V C -0.797 175.299 176.094 0.004 0.000 1.042 98 V CA -0.524 61.724 62.300 -0.086 0.000 0.877 98 V CB 1.816 33.599 31.823 -0.068 0.000 0.996 98 V HN 0.877 nan 8.190 nan 0.000 0.425 99 E N 2.724 122.980 120.200 0.093 0.000 2.458 99 E HA 0.492 4.842 4.350 -0.001 0.000 0.278 99 E C -1.616 175.030 176.600 0.076 0.000 1.004 99 E CA -0.968 55.493 56.400 0.101 0.000 0.823 99 E CB 2.449 32.254 29.700 0.175 0.000 1.396 99 E HN 0.490 nan 8.360 nan 0.000 0.463 100 Q N 1.459 121.291 119.800 0.055 0.000 2.348 100 Q HA 0.380 4.720 4.340 -0.001 0.000 0.265 100 Q C -0.741 175.279 176.000 0.033 0.000 0.998 100 Q CA -0.390 55.436 55.803 0.038 0.000 0.831 100 Q CB 1.560 30.317 28.738 0.031 0.000 1.251 100 Q HN 0.398 nan 8.270 nan 0.000 0.456 101 L N 2.987 124.225 121.223 0.024 0.000 2.342 101 L HA 0.163 4.503 4.340 -0.001 0.000 0.285 101 L C 0.624 177.515 176.870 0.034 0.000 1.095 101 L CA -0.296 54.560 54.840 0.027 0.000 0.843 101 L CB 0.118 42.193 42.059 0.025 0.000 1.201 101 L HN 0.559 nan 8.230 nan 0.000 0.445 102 S N 3.345 119.069 115.700 0.040 0.000 2.562 102 S HA 0.110 4.580 4.470 -0.001 0.000 0.281 102 S C 0.493 175.130 174.600 0.062 0.000 1.333 102 S CA -0.731 57.496 58.200 0.045 0.000 1.052 102 S CB 0.543 63.765 63.200 0.038 0.000 0.884 102 S HN 0.747 nan 8.310 nan 0.000 0.506 103 N N 1.033 119.774 118.700 0.068 0.000 2.681 103 N HA -0.122 4.618 4.740 -0.001 0.000 0.259 103 N C -0.276 175.304 175.510 0.116 0.000 1.066 103 N CA 0.721 53.822 53.050 0.087 0.000 0.717 103 N CB -0.990 37.544 38.487 0.078 0.000 0.885 103 N HN 0.693 nan 8.380 nan 0.000 0.547 104 M N -0.781 118.895 119.600 0.127 0.000 2.296 104 M HA 0.300 4.779 4.480 -0.001 0.000 0.291 104 M C 0.527 177.017 176.300 0.317 0.000 1.013 104 M CA 0.478 55.886 55.300 0.179 0.000 1.089 104 M CB 0.684 33.301 32.600 0.028 0.000 1.677 104 M HN 0.154 nan 8.290 nan 0.000 0.584 105 I N 0.552 121.273 120.570 0.251 0.000 2.474 105 I HA 0.366 4.535 4.170 -0.001 0.000 0.294 105 I C -0.443 175.784 176.117 0.184 0.000 1.005 105 I CA -0.974 60.491 61.300 0.276 0.000 1.113 105 I CB 2.844 41.001 38.000 0.262 0.000 1.289 105 I HN -0.289 nan 8.210 nan 0.000 0.436 106 V N 6.759 126.776 119.914 0.171 0.000 2.370 106 V HA 0.405 4.525 4.120 -0.001 0.000 0.279 106 V C 0.730 176.900 176.094 0.127 0.000 1.029 106 V CA -0.171 62.207 62.300 0.129 0.000 0.870 106 V CB 1.153 33.044 31.823 0.114 0.000 0.984 106 V HN 0.744 nan 8.190 nan 0.000 0.451 107 R N 3.708 124.269 120.500 0.102 0.000 2.282 107 R HA 0.283 4.623 4.340 -0.001 0.000 0.195 107 R C 0.462 176.798 176.300 0.060 0.000 0.909 107 R CA 0.849 57.010 56.100 0.102 0.000 1.039 107 R CB 0.591 30.944 30.300 0.089 0.000 1.015 107 R HN 0.868 nan 8.270 nan 0.000 0.513 108 S N -1.675 114.042 115.700 0.028 0.000 2.596 108 S HA 0.525 4.994 4.470 -0.001 0.000 0.270 108 S C -0.560 174.022 174.600 -0.028 0.000 1.155 108 S CA -0.941 57.249 58.200 -0.018 0.000 0.827 108 S CB 2.084 65.268 63.200 -0.026 0.000 1.130 108 S HN 0.056 nan 8.310 nan 0.000 0.467 109 c N 0.774 119.335 118.600 -0.066 0.000 2.973 109 c HA 1.014 5.583 4.570 -0.001 0.000 0.329 109 c C -0.837 173.206 174.090 -0.077 0.000 1.327 109 c CA -0.673 55.623 56.329 -0.054 0.000 1.632 109 c CB 1.683 44.159 42.510 -0.056 0.000 2.098 109 c HN 1.222 nan 8.230 nan 0.000 0.469 110 K N -0.604 119.767 120.400 -0.048 0.000 2.597 110 K HA 0.606 4.926 4.320 -0.001 0.000 0.282 110 K C -1.903 174.692 176.600 -0.009 0.000 0.975 110 K CA -0.464 55.788 56.287 -0.058 0.000 0.867 110 K CB 0.371 32.843 32.500 -0.046 0.000 1.465 110 K HN 0.571 nan 8.250 nan 0.000 0.417 111 c N 1.790 120.388 118.600 -0.004 0.000 2.285 111 c HA 0.757 5.327 4.570 -0.001 0.000 0.335 111 c C -0.233 173.886 174.090 0.047 0.000 1.267 111 c CA 0.027 56.382 56.329 0.043 0.000 1.762 111 c CB 0.010 42.564 42.510 0.073 0.000 2.365 111 c HN 0.735 nan 8.230 nan 0.000 0.527 112 S N 0.000 115.740 115.700 0.066 0.000 2.498 112 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 112 S CA 0.000 58.255 58.200 0.091 0.000 1.107 112 S CB 0.000 63.247 63.200 0.078 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517