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 3elk_1_A DATA FIRST_RESID 6 DATA SEQUENCE TRERILHGLI TLYILKELVK RPXHGYELQK SXFETTGQAL PQGSIYILLK DATA SEQUENCE TXKERGFVIS ESSVNXKGQQ LTVYHITDAG KKFLXDHSQA LQLARKIIDD DATA SEQUENCE LLSTVD 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.792 174.700 0.154 0.000 1.109 6 T CA 0.000 62.146 62.100 0.077 0.000 1.349 6 T CB 0.000 68.893 68.868 0.041 0.000 0.612 7 R N 1.187 121.731 120.500 0.073 0.000 2.334 7 R HA 0.569 4.909 4.340 0.000 0.000 0.220 7 R C 0.460 176.774 176.300 0.023 0.000 0.917 7 R CA 0.618 56.743 56.100 0.043 0.000 1.073 7 R CB -0.179 30.133 30.300 0.020 0.000 1.056 7 R HN 0.541 nan 8.270 nan 0.000 0.506 8 E N -0.312 119.913 120.200 0.042 0.000 2.234 8 E HA 0.289 4.639 4.350 0.000 0.000 0.266 8 E C -0.087 176.545 176.600 0.052 0.000 0.877 8 E CA -0.723 55.696 56.400 0.030 0.000 0.758 8 E CB 2.018 31.733 29.700 0.025 0.000 1.170 8 E HN 0.212 nan 8.360 nan 0.000 0.415 9 R N 3.353 123.869 120.500 0.026 0.000 2.083 9 R HA -0.092 4.248 4.340 0.000 0.000 0.237 9 R C 1.949 178.299 176.300 0.084 0.000 1.137 9 R CA 1.746 57.866 56.100 0.033 0.000 0.951 9 R CB -0.182 30.124 30.300 0.011 0.000 0.851 9 R HN 0.655 nan 8.270 nan 0.000 0.434 10 I N -0.096 120.513 120.570 0.066 0.000 2.226 10 I HA -0.247 3.923 4.170 0.000 0.000 0.245 10 I C 1.959 178.126 176.117 0.084 0.000 1.100 10 I CA 0.714 62.057 61.300 0.071 0.000 1.374 10 I CB -0.216 37.812 38.000 0.047 0.000 1.057 10 I HN 0.210 nan 8.210 nan 0.000 0.413 11 L N 0.198 121.466 121.223 0.075 0.000 2.046 11 L HA -0.271 4.069 4.340 0.000 0.000 0.208 11 L C 2.643 179.571 176.870 0.096 0.000 1.077 11 L CA 1.934 56.812 54.840 0.063 0.000 0.747 11 L CB -0.993 41.090 42.059 0.040 0.000 0.896 11 L HN 0.328 nan 8.230 nan 0.000 0.432 12 H N -0.869 118.214 119.070 0.022 0.000 2.387 12 H HA -0.102 4.454 4.556 0.000 0.000 0.299 12 H C 1.886 177.245 175.328 0.051 0.000 1.090 12 H CA 1.549 57.614 56.048 0.027 0.000 1.332 12 H CB -0.002 29.774 29.762 0.023 0.000 1.386 12 H HN 0.434 nan 8.280 nan 0.000 0.516 13 G N 0.853 109.795 108.800 0.237 0.000 2.402 13 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 13 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 13 G C 2.079 177.054 174.900 0.125 0.000 1.162 13 G CA 0.615 45.832 45.100 0.196 0.000 0.777 13 G HN 0.359 nan 8.290 nan 0.000 0.539 14 L N 0.003 121.282 121.223 0.093 0.000 2.056 14 L HA 0.044 4.384 4.340 0.000 0.000 0.207 14 L C 2.834 179.748 176.870 0.073 0.000 1.078 14 L CA 0.609 55.494 54.840 0.075 0.000 0.749 14 L CB -0.295 41.796 42.059 0.053 0.000 0.901 14 L HN 0.185 nan 8.230 nan 0.000 0.433 15 I N -0.743 119.846 120.570 0.030 0.000 2.226 15 I HA -0.270 3.900 4.170 0.000 0.000 0.245 15 I C 2.497 178.633 176.117 0.031 0.000 1.100 15 I CA 1.321 62.630 61.300 0.015 0.000 1.374 15 I CB -0.511 37.449 38.000 -0.066 0.000 1.057 15 I HN 0.235 nan 8.210 nan 0.000 0.413 16 T N 1.473 116.013 114.554 -0.025 0.000 2.665 16 T HA -0.182 4.168 4.350 0.000 0.000 0.268 16 T C 1.945 176.670 174.700 0.041 0.000 1.035 16 T CA 1.442 63.535 62.100 -0.013 0.000 1.151 16 T CB -0.356 68.521 68.868 0.016 0.000 0.862 16 T HN 0.247 nan 8.240 nan 0.000 0.438 17 L N -0.484 120.789 121.223 0.083 0.000 2.017 17 L HA -0.124 4.216 4.340 0.000 0.000 0.208 17 L C 2.388 179.288 176.870 0.049 0.000 1.073 17 L CA 1.739 56.622 54.840 0.072 0.000 0.745 17 L CB -0.672 41.434 42.059 0.078 0.000 0.894 17 L HN 0.296 nan 8.230 nan 0.000 0.432 18 Y N 0.943 121.233 120.300 -0.017 0.000 2.128 18 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 18 Y C 2.409 178.288 175.900 -0.036 0.000 1.154 18 Y CA 1.605 59.690 58.100 -0.025 0.000 1.149 18 Y CB -0.236 38.207 38.460 -0.028 0.000 0.976 18 Y HN 0.005 nan 8.280 nan 0.000 0.505 19 I N -0.253 120.310 120.570 -0.011 0.000 2.127 19 I HA -0.379 3.792 4.170 0.000 0.000 0.241 19 I C 2.408 178.437 176.117 -0.146 0.000 1.075 19 I CA 1.671 62.913 61.300 -0.095 0.000 1.334 19 I CB -0.625 37.350 38.000 -0.041 0.000 1.040 19 I HN 0.253 nan 8.210 nan 0.000 0.405 20 L N 0.571 121.739 121.223 -0.093 0.000 2.043 20 L HA -0.274 4.066 4.340 0.000 0.000 0.212 20 L C 2.701 179.503 176.870 -0.113 0.000 1.075 20 L CA 1.435 56.225 54.840 -0.082 0.000 0.752 20 L CB -0.798 41.224 42.059 -0.061 0.000 0.891 20 L HN 0.286 nan 8.230 nan 0.000 0.432 21 K N 0.171 120.478 120.400 -0.155 0.000 2.097 21 K HA -0.182 4.138 4.320 0.000 0.000 0.205 21 K C 1.910 178.380 176.600 -0.216 0.000 1.050 21 K CA 1.363 57.548 56.287 -0.169 0.000 0.938 21 K CB 0.029 32.425 32.500 -0.174 0.000 0.718 21 K HN 0.276 nan 8.250 nan 0.000 0.442 22 E N 0.970 120.972 120.200 -0.330 0.000 2.072 22 E HA -0.122 4.228 4.350 0.000 0.000 0.191 22 E C 2.179 178.676 176.600 -0.170 0.000 0.985 22 E CA 0.792 57.016 56.400 -0.294 0.000 0.801 22 E CB -0.179 29.287 29.700 -0.390 0.000 0.750 22 E HN 0.348 nan 8.360 nan 0.000 0.452 23 L N 0.471 121.609 121.223 -0.142 0.000 2.275 23 L HA -0.100 4.240 4.340 0.000 0.000 0.215 23 L C 2.412 179.239 176.870 -0.071 0.000 1.119 23 L CA 0.258 55.041 54.840 -0.094 0.000 0.790 23 L CB -0.249 41.775 42.059 -0.058 0.000 0.919 23 L HN -0.037 nan 8.230 nan 0.000 0.443 24 V N 0.085 119.955 119.914 -0.072 0.000 2.490 24 V HA -0.282 3.838 4.120 0.000 0.000 0.250 24 V C 2.435 178.500 176.094 -0.049 0.000 1.061 24 V CA 1.662 63.932 62.300 -0.050 0.000 1.064 24 V CB -0.473 31.320 31.823 -0.051 0.000 0.670 24 V HN 0.453 nan 8.190 nan 0.000 0.461 25 K N 0.350 120.709 120.400 -0.067 0.000 2.001 25 K HA -0.032 4.288 4.320 0.000 0.000 0.208 25 K C 0.879 177.449 176.600 -0.050 0.000 1.048 25 K CA 1.146 57.399 56.287 -0.057 0.000 0.932 25 K CB 0.026 32.485 32.500 -0.068 0.000 0.715 25 K HN 0.576 nan 8.250 nan 0.000 0.437 26 R N -0.706 119.754 120.500 -0.068 0.000 2.709 26 R HA 0.293 4.633 4.340 0.000 0.000 0.270 26 R C -3.312 172.914 176.300 -0.125 0.000 1.038 26 R CA -1.632 54.423 56.100 -0.075 0.000 0.872 26 R CB 0.543 30.806 30.300 -0.062 0.000 1.259 26 R HN -0.236 nan 8.270 nan 0.000 0.473 30 G N 0.377 109.458 108.800 0.468 0.000 2.442 30 G HA2 -0.300 3.660 3.960 0.000 0.000 0.219 30 G HA3 -0.300 3.660 3.960 0.000 0.000 0.219 30 G C 1.295 176.245 174.900 0.084 0.000 1.141 30 G CA 1.564 46.798 45.100 0.225 0.000 0.763 30 G HN 0.677 nan 8.290 nan 0.000 0.554 31 Y N 0.488 120.916 120.300 0.212 0.000 2.352 31 Y HA 0.165 4.715 4.550 0.000 0.000 0.292 31 Y C 2.284 178.246 175.900 0.104 0.000 1.136 31 Y CA 1.283 59.457 58.100 0.123 0.000 1.227 31 Y CB -0.315 38.216 38.460 0.118 0.000 0.991 31 Y HN 0.325 nan 8.280 nan 0.000 0.545 32 E N 0.923 120.769 120.200 -0.590 0.000 2.072 32 E HA -0.092 4.258 4.350 0.000 0.000 0.190 32 E C 2.118 178.662 176.600 -0.092 0.000 0.982 32 E CA 1.285 57.452 56.400 -0.389 0.000 0.803 32 E CB -0.222 29.227 29.700 -0.419 0.000 0.755 32 E HN 0.507 nan 8.360 nan 0.000 0.453 33 L N 0.883 122.066 121.223 -0.067 0.000 2.046 33 L HA -0.240 4.100 4.340 0.000 0.000 0.208 33 L C 2.774 179.680 176.870 0.060 0.000 1.077 33 L CA 1.282 56.130 54.840 0.014 0.000 0.747 33 L CB -0.301 41.737 42.059 -0.034 0.000 0.896 33 L HN 0.135 nan 8.230 nan 0.000 0.432 34 Q N 0.765 120.571 119.800 0.011 0.000 2.084 34 Q HA -0.253 4.087 4.340 0.000 0.000 0.202 34 Q C 2.177 178.248 176.000 0.117 0.000 0.978 34 Q CA 1.852 57.667 55.803 0.020 0.000 0.844 34 Q CB -0.089 28.648 28.738 -0.002 0.000 0.898 34 Q HN 0.307 nan 8.270 nan 0.000 0.426 35 K N 0.323 120.813 120.400 0.150 0.000 2.025 35 K HA -0.054 4.266 4.320 0.000 0.000 0.207 35 K C 0.768 177.462 176.600 0.157 0.000 1.049 35 K CA 0.895 57.297 56.287 0.191 0.000 0.933 35 K CB -0.210 32.393 32.500 0.171 0.000 0.714 35 K HN 0.405 nan 8.250 nan 0.000 0.438 39 E N 0.084 120.323 120.200 0.066 0.000 2.204 39 E HA -0.072 4.279 4.350 0.000 0.000 0.194 39 E C 1.493 178.091 176.600 -0.004 0.000 0.989 39 E CA 1.841 58.203 56.400 -0.063 0.000 0.824 39 E CB 0.027 29.693 29.700 -0.056 0.000 0.756 39 E HN 0.341 nan 8.360 nan 0.000 0.477 40 T N -0.380 114.190 114.554 0.027 0.000 2.937 40 T HA -0.086 4.264 4.350 0.000 0.000 0.260 40 T C 2.109 176.807 174.700 -0.002 0.000 1.051 40 T CA 1.624 63.736 62.100 0.019 0.000 1.141 40 T CB -0.028 68.866 68.868 0.042 0.000 0.879 40 T HN 0.343 nan 8.240 nan 0.000 0.459 41 T N -2.041 112.508 114.554 -0.008 0.000 3.000 41 T HA 0.444 4.794 4.350 0.000 0.000 0.248 41 T C 1.806 176.533 174.700 0.044 0.000 1.034 41 T CA 0.884 62.978 62.100 -0.009 0.000 1.060 41 T CB 0.239 69.069 68.868 -0.064 0.000 0.983 41 T HN 0.459 nan 8.240 nan 0.000 0.482 42 G N 0.706 109.582 108.800 0.128 0.000 2.157 42 G HA2 -0.205 3.755 3.960 0.000 0.000 0.239 42 G HA3 -0.205 3.755 3.960 0.000 0.000 0.239 42 G C -0.202 174.872 174.900 0.290 0.000 0.982 42 G CA 0.115 45.338 45.100 0.205 0.000 0.650 42 G HN 0.785 nan 8.290 nan 0.000 0.527 43 Q N 0.053 119.963 119.800 0.182 0.000 2.340 43 Q HA 0.743 5.083 4.340 0.000 0.000 0.268 43 Q C -0.066 175.746 176.000 -0.315 0.000 1.031 43 Q CA 0.252 56.021 55.803 -0.058 0.000 0.804 43 Q CB 1.780 30.480 28.738 -0.064 0.000 1.286 43 Q HN 0.901 nan 8.270 nan 0.000 0.448 44 A N 3.430 125.840 122.820 -0.684 0.000 2.260 44 A HA 0.536 4.856 4.320 0.000 0.000 0.314 44 A C -1.082 176.271 177.584 -0.385 0.000 1.257 44 A CA -0.536 51.013 52.037 -0.814 0.000 0.871 44 A CB 0.353 18.600 19.000 -1.255 0.000 1.166 44 A HN 0.653 nan 8.150 nan 0.000 0.522 45 L N 3.886 124.948 121.223 -0.268 0.000 2.461 45 L HA 0.276 4.616 4.340 0.000 0.000 0.272 45 L C -1.670 175.108 176.870 -0.153 0.000 1.197 45 L CA -0.938 53.797 54.840 -0.175 0.000 0.836 45 L CB -0.302 41.668 42.059 -0.148 0.000 1.105 45 L HN 0.492 nan 8.230 nan 0.000 0.477 46 P HA 0.030 nan 4.420 nan 0.000 0.269 46 P C -0.893 176.373 177.300 -0.057 0.000 1.215 46 P CA -0.560 62.493 63.100 -0.077 0.000 0.780 46 P CB 0.282 31.952 31.700 -0.051 0.000 0.898 47 Q N 1.052 120.834 119.800 -0.031 0.000 2.308 47 Q HA 0.094 4.434 4.340 0.000 0.000 0.313 47 Q C 1.591 177.613 176.000 0.036 0.000 1.075 47 Q CA 1.852 57.660 55.803 0.008 0.000 0.995 47 Q CB -0.573 28.182 28.738 0.029 0.000 1.107 47 Q HN 0.938 nan 8.270 nan 0.000 0.380 48 G N 1.973 110.814 108.800 0.069 0.000 2.225 48 G HA2 -0.375 3.585 3.960 0.000 0.000 0.254 48 G HA3 -0.375 3.585 3.960 0.000 0.000 0.254 48 G C 1.062 176.015 174.900 0.088 0.000 0.988 48 G CA 0.787 45.999 45.100 0.187 0.000 0.625 48 G HN 0.593 nan 8.290 nan 0.000 0.527 49 S N -0.182 115.506 115.700 -0.021 0.000 2.402 49 S HA -0.007 4.463 4.470 0.000 0.000 0.229 49 S C 2.352 176.890 174.600 -0.105 0.000 1.021 49 S CA 1.787 59.962 58.200 -0.041 0.000 0.974 49 S CB -0.218 62.953 63.200 -0.050 0.000 0.800 49 S HN 0.997 nan 8.310 nan 0.000 0.484 50 I N 0.930 121.361 120.570 -0.231 0.000 2.248 50 I HA -0.177 3.993 4.170 0.000 0.000 0.248 50 I C 1.562 177.489 176.117 -0.317 0.000 1.107 50 I CA 1.731 62.828 61.300 -0.337 0.000 1.373 50 I CB -0.428 37.275 38.000 -0.495 0.000 1.055 50 I HN 0.381 nan 8.210 nan 0.000 0.418 51 Y N -0.316 119.958 120.300 -0.044 0.000 2.395 51 Y HA -0.071 4.479 4.550 0.000 0.000 0.293 51 Y C 2.320 178.201 175.900 -0.031 0.000 1.123 51 Y CA 0.527 58.604 58.100 -0.038 0.000 1.227 51 Y CB -0.617 37.867 38.460 0.039 0.000 1.012 51 Y HN 0.102 nan 8.280 nan 0.000 0.552 52 I N -0.599 120.038 120.570 0.111 0.000 2.202 52 I HA -0.230 3.940 4.170 0.000 0.000 0.242 52 I C 2.289 178.425 176.117 0.032 0.000 1.091 52 I CA 1.016 62.360 61.300 0.074 0.000 1.368 52 I CB -1.359 36.678 38.000 0.062 0.000 1.058 52 I HN 0.233 nan 8.210 nan 0.000 0.410 53 L N 0.631 121.840 121.223 -0.023 0.000 2.083 53 L HA -0.141 4.199 4.340 0.000 0.000 0.209 53 L C 2.358 179.176 176.870 -0.087 0.000 1.083 53 L CA 1.688 56.480 54.840 -0.079 0.000 0.752 53 L CB -0.661 41.294 42.059 -0.173 0.000 0.899 53 L HN 0.119 nan 8.230 nan 0.000 0.433 54 L N -0.691 120.461 121.223 -0.118 0.000 2.093 54 L HA -0.218 4.122 4.340 0.000 0.000 0.208 54 L C 2.614 179.465 176.870 -0.033 0.000 1.085 54 L CA 1.457 56.194 54.840 -0.171 0.000 0.755 54 L CB -0.545 41.224 42.059 -0.485 0.000 0.904 54 L HN 0.321 nan 8.230 nan 0.000 0.435 55 K N -0.302 120.113 120.400 0.026 0.000 2.032 55 K HA -0.106 4.214 4.320 0.000 0.000 0.209 55 K C 0.938 177.549 176.600 0.018 0.000 1.048 55 K CA 1.174 57.496 56.287 0.059 0.000 0.927 55 K CB -0.097 32.444 32.500 0.068 0.000 0.712 55 K HN 0.196 nan 8.250 nan 0.000 0.441 59 E N 1.239 121.384 120.200 -0.092 0.000 2.153 59 E HA -0.080 4.270 4.350 0.000 0.000 0.194 59 E C 1.577 178.063 176.600 -0.190 0.000 0.988 59 E CA 0.813 57.147 56.400 -0.109 0.000 0.811 59 E CB 0.159 29.812 29.700 -0.079 0.000 0.746 59 E HN 0.072 nan 8.360 nan 0.000 0.466 60 R N -0.561 119.738 120.500 -0.335 0.000 2.236 60 R HA -0.000 4.340 4.340 0.000 0.000 0.208 60 R C 1.324 177.242 176.300 -0.637 0.000 1.036 60 R CA 0.911 56.645 56.100 -0.610 0.000 1.001 60 R CB 0.199 29.817 30.300 -1.137 0.000 0.896 60 R HN 0.363 nan 8.270 nan 0.000 0.464 61 G N 0.043 108.617 108.800 -0.377 0.000 2.141 61 G HA2 -0.233 3.727 3.960 0.000 0.000 0.231 61 G HA3 -0.233 3.727 3.960 0.000 0.000 0.231 61 G C 0.437 175.347 174.900 0.016 0.000 0.984 61 G CA -0.012 44.998 45.100 -0.151 0.000 0.660 61 G HN 0.254 nan 8.290 nan 0.000 0.525 62 F N -0.092 119.817 119.950 -0.067 0.000 2.569 62 F HA 0.475 5.002 4.527 0.000 0.000 0.295 62 F C 1.331 177.124 175.800 -0.012 0.000 1.115 62 F CA -0.415 57.544 58.000 -0.068 0.000 1.450 62 F CB 0.312 39.219 39.000 -0.156 0.000 1.107 62 F HN 0.106 nan 8.300 nan 0.000 0.563 63 V N 0.645 120.667 119.914 0.180 0.000 2.971 63 V HA 0.408 4.528 4.120 0.000 0.000 0.309 63 V C -0.526 175.654 176.094 0.143 0.000 1.130 63 V CA -1.104 61.297 62.300 0.168 0.000 0.964 63 V CB 3.311 35.242 31.823 0.180 0.000 1.029 63 V HN -0.201 nan 8.190 nan 0.000 0.427 64 I N 2.917 123.580 120.570 0.155 0.000 2.474 64 I HA 0.556 4.726 4.170 0.000 0.000 0.294 64 I C 0.162 176.352 176.117 0.121 0.000 1.005 64 I CA -0.220 61.142 61.300 0.103 0.000 1.113 64 I CB 2.340 40.362 38.000 0.036 0.000 1.289 64 I HN 0.745 nan 8.210 nan 0.000 0.436 65 S N 3.976 119.701 115.700 0.042 0.000 2.608 65 S HA 0.675 5.145 4.470 0.000 0.000 0.291 65 S C -0.642 173.900 174.600 -0.097 0.000 1.146 65 S CA -0.693 57.444 58.200 -0.105 0.000 1.043 65 S CB 2.310 65.374 63.200 -0.226 0.000 1.037 65 S HN 0.490 nan 8.310 nan 0.000 0.520 66 E N 0.736 120.864 120.200 -0.120 0.000 2.241 66 E HA 0.566 4.916 4.350 0.000 0.000 0.263 66 E C -1.435 175.108 176.600 -0.095 0.000 0.882 66 E CA -0.356 55.994 56.400 -0.084 0.000 0.769 66 E CB 2.065 31.738 29.700 -0.045 0.000 1.185 66 E HN 0.635 nan 8.360 nan 0.000 0.415 67 S N 1.484 117.141 115.700 -0.072 0.000 2.472 67 S HA 0.704 5.174 4.470 0.000 0.000 0.303 67 S C -0.531 174.057 174.600 -0.019 0.000 1.099 67 S CA -0.681 57.489 58.200 -0.050 0.000 1.077 67 S CB 1.438 64.607 63.200 -0.051 0.000 1.031 67 S HN 0.407 nan 8.310 nan 0.000 0.487 68 S N 1.197 116.899 115.700 0.004 0.000 2.704 68 S HA 0.744 5.214 4.470 0.000 0.000 0.305 68 S C -0.767 173.841 174.600 0.013 0.000 1.107 68 S CA -0.735 57.474 58.200 0.014 0.000 0.993 68 S CB 1.432 64.653 63.200 0.036 0.000 1.110 68 S HN 0.463 nan 8.310 nan 0.000 0.534 69 V N 2.863 122.783 119.914 0.010 0.000 2.588 69 V HA 0.402 4.522 4.120 0.000 0.000 0.304 69 V C -0.248 175.852 176.094 0.009 0.000 1.042 69 V CA -1.039 61.266 62.300 0.007 0.000 0.877 69 V CB 1.722 33.544 31.823 -0.000 0.000 0.996 69 V HN 0.983 nan 8.190 nan 0.000 0.425 73 G N 2.307 111.104 108.800 -0.005 0.000 2.132 73 G HA2 -0.281 3.680 3.960 0.000 0.000 0.228 73 G HA3 -0.281 3.680 3.960 0.000 0.000 0.228 73 G C -0.339 174.556 174.900 -0.007 0.000 1.000 73 G CA 0.107 45.204 45.100 -0.005 0.000 0.693 73 G HN 0.224 nan 8.290 nan 0.000 0.515 74 Q N -0.454 119.341 119.800 -0.007 0.000 2.227 74 Q HA 0.538 4.878 4.340 0.000 0.000 0.245 74 Q C 0.263 176.259 176.000 -0.006 0.000 0.926 74 Q CA -0.455 55.342 55.803 -0.010 0.000 0.895 74 Q CB 1.190 29.921 28.738 -0.012 0.000 1.230 74 Q HN 0.413 nan 8.270 nan 0.000 0.450 75 Q N 1.990 121.783 119.800 -0.011 0.000 2.296 75 Q HA 0.306 4.646 4.340 0.000 0.000 0.257 75 Q C -1.597 174.409 176.000 0.011 0.000 0.942 75 Q CA -0.524 55.274 55.803 -0.009 0.000 0.939 75 Q CB 0.541 29.262 28.738 -0.029 0.000 1.198 75 Q HN 0.383 nan 8.270 nan 0.000 0.429 76 L N 3.977 125.222 121.223 0.038 0.000 2.316 76 L HA 0.429 4.769 4.340 0.000 0.000 0.280 76 L C -0.524 176.408 176.870 0.102 0.000 1.006 76 L CA -0.080 54.824 54.840 0.107 0.000 0.836 76 L CB 1.872 44.006 42.059 0.125 0.000 1.221 76 L HN 0.570 nan 8.230 nan 0.000 0.418 77 T N 2.532 117.156 114.554 0.117 0.000 2.807 77 T HA 0.743 5.093 4.350 0.000 0.000 0.279 77 T C -0.350 174.254 174.700 -0.160 0.000 0.993 77 T CA -0.512 61.539 62.100 -0.081 0.000 0.970 77 T CB 1.950 70.704 68.868 -0.191 0.000 0.950 77 T HN 0.130 nan 8.240 nan 0.000 0.441 78 V N 3.460 123.170 119.914 -0.341 0.000 2.555 78 V HA 0.484 4.604 4.120 0.000 0.000 0.302 78 V C -1.239 174.601 176.094 -0.424 0.000 1.038 78 V CA -0.988 61.059 62.300 -0.423 0.000 0.887 78 V CB 1.345 32.941 31.823 -0.378 0.000 0.991 78 V HN 0.818 nan 8.190 nan 0.000 0.434 79 Y N 2.971 123.190 120.300 -0.134 0.000 2.360 79 Y HA 0.590 5.140 4.550 0.000 0.000 0.337 79 Y C 0.470 176.244 175.900 -0.211 0.000 1.039 79 Y CA -0.541 57.530 58.100 -0.049 0.000 1.109 79 Y CB 1.264 39.716 38.460 -0.014 0.000 1.201 79 Y HN 0.559 nan 8.280 nan 0.000 0.458 80 H N 3.611 122.736 119.070 0.092 0.000 2.589 80 H HA 0.334 4.890 4.556 0.000 0.000 0.351 80 H C -0.723 174.642 175.328 0.062 0.000 1.074 80 H CA -0.872 55.202 56.048 0.043 0.000 1.203 80 H CB 2.796 32.562 29.762 0.007 0.000 1.558 80 H HN 0.638 nan 8.280 nan 0.000 0.522 81 I N 3.206 123.851 120.570 0.126 0.000 2.588 81 I HA -0.030 4.140 4.170 0.000 0.000 0.283 81 I C 0.876 177.055 176.117 0.104 0.000 1.119 81 I CA 0.030 61.388 61.300 0.097 0.000 1.419 81 I CB 0.671 38.695 38.000 0.040 0.000 1.394 81 I HN 0.655 nan 8.210 nan 0.000 0.562 82 T N 1.853 116.471 114.554 0.106 0.000 2.824 82 T HA 0.196 4.546 4.350 0.000 0.000 0.277 82 T C 0.759 175.505 174.700 0.076 0.000 0.975 82 T CA -0.635 61.520 62.100 0.091 0.000 0.966 82 T CB 1.106 70.035 68.868 0.103 0.000 1.054 82 T HN 0.552 nan 8.240 nan 0.000 0.533 83 D N 0.462 120.901 120.400 0.066 0.000 2.178 83 D HA 0.023 4.663 4.640 0.000 0.000 0.202 83 D C 2.259 178.602 176.300 0.072 0.000 0.974 83 D CA 1.456 55.490 54.000 0.056 0.000 0.841 83 D CB -0.645 40.183 40.800 0.046 0.000 0.953 83 D HN 0.718 nan 8.370 nan 0.000 0.478 84 A N 0.508 123.390 122.820 0.102 0.000 1.930 84 A HA 0.032 4.352 4.320 0.000 0.000 0.217 84 A C 2.359 180.029 177.584 0.143 0.000 1.175 84 A CA 1.828 53.956 52.037 0.151 0.000 0.627 84 A CB -0.953 18.164 19.000 0.196 0.000 0.815 84 A HN 0.292 nan 8.150 nan 0.000 0.443 85 G N -0.150 108.723 108.800 0.122 0.000 2.422 85 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 85 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 85 G C 1.662 176.529 174.900 -0.055 0.000 1.146 85 G CA 1.073 46.145 45.100 -0.046 0.000 0.769 85 G HN 0.579 nan 8.290 nan 0.000 0.547 86 K N 0.165 120.570 120.400 0.009 0.000 2.097 86 K HA -0.040 4.280 4.320 0.000 0.000 0.205 86 K C 2.403 179.011 176.600 0.013 0.000 1.050 86 K CA 1.262 57.553 56.287 0.005 0.000 0.938 86 K CB -0.072 32.436 32.500 0.013 0.000 0.718 86 K HN 0.165 nan 8.250 nan 0.000 0.442 87 K N 1.204 121.628 120.400 0.039 0.000 2.026 87 K HA -0.156 4.164 4.320 0.000 0.000 0.208 87 K C 1.778 178.415 176.600 0.062 0.000 1.048 87 K CA 1.307 57.625 56.287 0.052 0.000 0.929 87 K CB -0.502 32.046 32.500 0.080 0.000 0.713 87 K HN 0.059 nan 8.250 nan 0.000 0.439 88 F N 0.751 120.629 119.950 -0.120 0.000 2.134 88 F HA -0.038 4.489 4.527 0.000 0.000 0.299 88 F C 0.971 176.700 175.800 -0.117 0.000 1.097 88 F CA 0.549 58.441 58.000 -0.180 0.000 1.264 88 F CB -0.295 38.305 39.000 -0.667 0.000 1.001 88 F HN 0.129 nan 8.300 nan 0.000 0.479 92 H N 0.501 119.375 119.070 -0.327 0.000 2.517 92 H HA 0.274 4.831 4.556 0.000 0.000 0.282 92 H C 0.814 176.032 175.328 -0.182 0.000 1.023 92 H CA 0.996 56.852 56.048 -0.320 0.000 1.169 92 H CB 0.706 30.137 29.762 -0.552 0.000 1.454 92 H HN 0.081 nan 8.280 nan 0.000 0.556 93 S N -0.544 115.117 115.700 -0.064 0.000 2.701 93 S HA 0.039 4.509 4.470 0.000 0.000 0.242 93 S C 1.272 175.845 174.600 -0.046 0.000 1.025 93 S CA -0.443 57.735 58.200 -0.037 0.000 1.016 93 S CB 0.527 63.712 63.200 -0.025 0.000 0.977 93 S HN 0.046 nan 8.310 nan 0.000 0.546 94 Q N 1.642 121.399 119.800 -0.072 0.000 2.311 94 Q HA 0.336 4.676 4.340 0.000 0.000 0.203 94 Q C 1.369 177.336 176.000 -0.055 0.000 0.954 94 Q CA 1.200 56.964 55.803 -0.066 0.000 0.885 94 Q CB -0.331 28.356 28.738 -0.085 0.000 0.963 94 Q HN 0.760 nan 8.270 nan 0.000 0.471 95 A N -0.319 122.468 122.820 -0.056 0.000 2.594 95 A HA 0.300 4.620 4.320 0.000 0.000 0.287 95 A C 1.376 178.946 177.584 -0.024 0.000 1.227 95 A CA -0.221 51.791 52.037 -0.041 0.000 0.952 95 A CB -0.112 18.858 19.000 -0.050 0.000 1.161 95 A HN 0.202 nan 8.150 nan 0.000 0.524 96 L N -1.052 120.160 121.223 -0.019 0.000 2.141 96 L HA -0.181 4.159 4.340 0.000 0.000 0.209 96 L C 2.689 179.557 176.870 -0.003 0.000 1.094 96 L CA 1.633 56.471 54.840 -0.005 0.000 0.763 96 L CB -0.195 41.864 42.059 0.001 0.000 0.908 96 L HN 0.646 nan 8.230 nan 0.000 0.437 97 Q N 0.500 120.296 119.800 -0.007 0.000 2.084 97 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 97 Q C 2.088 178.085 176.000 -0.005 0.000 0.978 97 Q CA 1.704 57.504 55.803 -0.005 0.000 0.844 97 Q CB -0.245 28.489 28.738 -0.007 0.000 0.898 97 Q HN 0.356 nan 8.270 nan 0.000 0.426 98 L N 0.221 121.440 121.223 -0.008 0.000 2.017 98 L HA 0.004 4.344 4.340 0.000 0.000 0.208 98 L C 2.148 179.016 176.870 -0.003 0.000 1.073 98 L CA 2.260 57.096 54.840 -0.007 0.000 0.745 98 L CB -1.246 40.806 42.059 -0.012 0.000 0.894 98 L HN 0.265 nan 8.230 nan 0.000 0.432 99 A N -0.254 122.565 122.820 -0.002 0.000 1.892 99 A HA -0.273 4.047 4.320 0.000 0.000 0.218 99 A C 2.538 180.125 177.584 0.005 0.000 1.188 99 A CA 1.966 54.005 52.037 0.004 0.000 0.631 99 A CB -0.743 18.262 19.000 0.008 0.000 0.822 99 A HN 0.479 nan 8.150 nan 0.000 0.447 100 R N 0.097 120.599 120.500 0.005 0.000 2.081 100 R HA -0.108 4.232 4.340 0.000 0.000 0.235 100 R C 2.009 178.311 176.300 0.003 0.000 1.131 100 R CA 1.948 58.051 56.100 0.005 0.000 0.960 100 R CB -0.400 29.902 30.300 0.005 0.000 0.856 100 R HN 0.620 nan 8.270 nan 0.000 0.436 101 K N -0.016 120.385 120.400 0.001 0.000 2.057 101 K HA -0.088 4.232 4.320 0.000 0.000 0.207 101 K C 2.178 178.779 176.600 0.001 0.000 1.049 101 K CA 1.608 57.896 56.287 0.001 0.000 0.931 101 K CB -0.146 32.353 32.500 -0.001 0.000 0.714 101 K HN 0.189 nan 8.250 nan 0.000 0.440 102 I N 0.654 121.225 120.570 0.002 0.000 2.252 102 I HA -0.257 3.913 4.170 0.000 0.000 0.245 102 I C 2.170 178.289 176.117 0.004 0.000 1.102 102 I CA 1.148 62.450 61.300 0.002 0.000 1.385 102 I CB -0.206 37.796 38.000 0.003 0.000 1.064 102 I HN 0.110 nan 8.210 nan 0.000 0.414 103 I N 0.677 121.249 120.570 0.005 0.000 2.226 103 I HA -0.304 3.866 4.170 0.000 0.000 0.245 103 I C 2.091 178.210 176.117 0.004 0.000 1.100 103 I CA 1.349 62.652 61.300 0.005 0.000 1.374 103 I CB -0.427 37.577 38.000 0.006 0.000 1.057 103 I HN 0.234 nan 8.210 nan 0.000 0.413 104 D N 0.598 121.000 120.400 0.003 0.000 2.104 104 D HA -0.243 4.397 4.640 0.000 0.000 0.194 104 D C 1.733 178.034 176.300 0.002 0.000 0.994 104 D CA 1.594 55.596 54.000 0.002 0.000 0.830 104 D CB -0.396 40.405 40.800 0.002 0.000 0.959 104 D HN 0.343 nan 8.370 nan 0.000 0.452 105 D N -0.075 120.326 120.400 0.002 0.000 2.097 105 D HA -0.099 4.541 4.640 0.000 0.000 0.195 105 D C 2.263 178.564 176.300 0.002 0.000 0.989 105 D CA 0.713 54.714 54.000 0.001 0.000 0.827 105 D CB -0.176 40.624 40.800 0.001 0.000 0.966 105 D HN 0.101 nan 8.370 nan 0.000 0.456 106 L N -0.067 121.157 121.223 0.002 0.000 2.042 106 L HA -0.153 4.187 4.340 0.000 0.000 0.210 106 L C 2.600 179.472 176.870 0.002 0.000 1.076 106 L CA 0.642 55.483 54.840 0.003 0.000 0.749 106 L CB -0.393 41.668 42.059 0.004 0.000 0.893 106 L HN 0.195 nan 8.230 nan 0.000 0.432 107 L N -0.279 120.945 121.223 0.002 0.000 2.187 107 L HA -0.204 4.136 4.340 0.000 0.000 0.213 107 L C 2.658 179.529 176.870 0.001 0.000 1.100 107 L CA 1.386 56.227 54.840 0.002 0.000 0.765 107 L CB -0.402 41.658 42.059 0.002 0.000 0.904 107 L HN 0.413 nan 8.230 nan 0.000 0.437 108 S N -2.369 113.332 115.700 0.001 0.000 2.561 108 S HA -0.093 4.377 4.470 0.000 0.000 0.225 108 S C 1.633 176.234 174.600 0.001 0.000 0.977 108 S CA 0.858 59.059 58.200 0.001 0.000 0.926 108 S CB -0.439 62.761 63.200 0.001 0.000 0.769 108 S HN 0.547 nan 8.310 nan 0.000 0.533 109 T N -1.663 112.892 114.554 0.001 0.000 3.044 109 T HA 0.460 4.810 4.350 0.000 0.000 0.260 109 T C 0.103 174.803 174.700 0.001 0.000 1.019 109 T CA -0.312 61.789 62.100 0.001 0.000 0.921 109 T CB 0.189 69.058 68.868 0.001 0.000 1.053 109 T HN 0.141 nan 8.240 nan 0.000 0.533 110 V N 1.813 121.728 119.914 0.001 0.000 2.656 110 V HA 0.498 4.618 4.120 0.000 0.000 0.307 110 V C -0.647 175.447 176.094 0.000 0.000 1.051 110 V CA -1.096 61.205 62.300 0.001 0.000 0.893 110 V CB 1.986 33.809 31.823 0.001 0.000 0.999 110 V HN 0.375 nan 8.190 nan 0.000 0.426 111 D N 0.000 120.400 120.400 -0.000 0.000 6.856 111 D HA 0.000 4.640 4.640 0.000 0.000 0.175 111 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 111 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 111 D HN 0.000 nan 8.370 nan 0.000 0.683