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 2aoc_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNVIGRNLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.117 63.100 0.028 0.000 0.800 1 P CB 0.000 31.717 31.700 0.029 0.000 0.726 2 Q N 0.942 120.752 119.800 0.016 0.000 2.347 2 Q HA 0.618 4.958 4.340 -0.000 0.000 0.262 2 Q C -0.987 175.021 176.000 0.014 0.000 0.980 2 Q CA -0.578 55.232 55.803 0.012 0.000 0.867 2 Q CB 0.664 29.413 28.738 0.019 0.000 1.242 2 Q HN 0.379 nan 8.270 nan 0.000 0.453 3 I N 4.339 124.910 120.570 0.001 0.000 2.330 3 I HA 0.234 4.404 4.170 -0.000 0.000 0.289 3 I C 0.592 176.698 176.117 -0.019 0.000 1.001 3 I CA -0.651 60.649 61.300 0.001 0.000 1.193 3 I CB 1.554 39.550 38.000 -0.008 0.000 1.345 3 I HN 0.675 nan 8.210 nan 0.000 0.461 4 T N 3.690 118.242 114.554 -0.003 0.000 2.816 4 T HA 0.443 4.792 4.350 -0.000 0.000 0.282 4 T C 0.446 175.071 174.700 -0.125 0.000 0.993 4 T CA -0.564 61.489 62.100 -0.078 0.000 0.994 4 T CB 1.272 70.145 68.868 0.009 0.000 1.025 4 T HN 0.481 nan 8.240 nan 0.000 0.529 5 L N -0.026 121.003 121.223 -0.323 0.000 3.066 5 L HA 0.329 4.668 4.340 -0.000 0.000 0.265 5 L C 1.022 177.756 176.870 -0.227 0.000 1.232 5 L CA -0.577 54.114 54.840 -0.248 0.000 1.031 5 L CB -0.215 41.694 42.059 -0.251 0.000 1.379 5 L HN 0.778 nan 8.230 nan 0.000 0.563 6 W N 1.583 122.877 121.300 -0.010 0.000 2.425 6 W HA -0.086 4.573 4.660 -0.001 0.000 0.277 6 W C 1.302 177.815 176.519 -0.010 0.000 1.231 6 W CA 0.257 57.596 57.345 -0.010 0.000 1.248 6 W CB 0.074 29.530 29.460 -0.007 0.000 1.117 6 W HN 0.119 nan 8.180 nan 0.000 0.568 7 K N -0.120 120.391 120.400 0.186 0.000 2.395 7 K HA 0.569 4.888 4.320 -0.000 0.000 0.245 7 K C -0.322 176.307 176.600 0.048 0.000 1.017 7 K CA -1.050 55.300 56.287 0.105 0.000 0.852 7 K CB 1.071 33.628 32.500 0.095 0.000 1.311 7 K HN -0.267 nan 8.250 nan 0.000 0.452 8 R N 1.342 121.860 120.500 0.031 0.000 2.570 8 R HA 0.080 4.420 4.340 -0.000 0.000 0.277 8 R C -1.929 174.377 176.300 0.009 0.000 1.039 8 R CA -1.230 54.876 56.100 0.010 0.000 1.065 8 R CB 0.052 30.356 30.300 0.007 0.000 0.964 8 R HN 0.487 nan 8.270 nan 0.000 0.428 9 P HA 0.079 nan 4.420 nan 0.000 0.247 9 P C -0.811 176.487 177.300 -0.002 0.000 1.756 9 P CA 0.170 63.268 63.100 -0.004 0.000 1.117 9 P CB 0.218 31.908 31.700 -0.017 0.000 1.869 10 L N 3.600 124.826 121.223 0.005 0.000 2.307 10 L HA 0.548 4.888 4.340 -0.000 0.000 0.282 10 L C 0.818 177.693 176.870 0.007 0.000 1.051 10 L CA -0.867 53.975 54.840 0.005 0.000 0.804 10 L CB 1.749 43.813 42.059 0.007 0.000 1.197 10 L HN 0.139 nan 8.230 nan 0.000 0.431 11 V N -0.826 119.092 119.914 0.006 0.000 3.130 11 V HA 0.605 4.725 4.120 -0.000 0.000 0.310 11 V C -0.139 175.961 176.094 0.010 0.000 1.158 11 V CA -0.673 61.633 62.300 0.011 0.000 1.029 11 V CB 1.901 33.730 31.823 0.011 0.000 1.057 11 V HN 0.636 nan 8.190 nan 0.000 0.436 12 T N 4.035 118.598 114.554 0.014 0.000 2.856 12 T HA 0.679 5.029 4.350 -0.000 0.000 0.292 12 T C 0.015 174.724 174.700 0.015 0.000 0.980 12 T CA 0.146 62.253 62.100 0.012 0.000 1.091 12 T CB 0.515 69.391 68.868 0.012 0.000 0.936 12 T HN 0.957 nan 8.240 nan 0.000 0.503 13 I N -0.421 120.154 120.570 0.009 0.000 2.957 13 I HA 0.775 4.945 4.170 -0.000 0.000 0.310 13 I C -0.702 175.417 176.117 0.004 0.000 1.063 13 I CA -1.296 60.010 61.300 0.010 0.000 1.033 13 I CB 2.267 40.271 38.000 0.006 0.000 1.230 13 I HN 0.358 nan 8.210 nan 0.000 0.447 14 K N 4.678 125.080 120.400 0.004 0.000 2.463 14 K HA 0.684 5.004 4.320 -0.000 0.000 0.255 14 K C -1.869 174.727 176.600 -0.008 0.000 0.942 14 K CA -0.680 55.605 56.287 -0.003 0.000 0.814 14 K CB 2.177 34.676 32.500 -0.002 0.000 1.122 14 K HN 0.822 nan 8.250 nan 0.000 0.425 15 I N 2.551 123.111 120.570 -0.017 0.000 2.644 15 I HA 0.346 4.515 4.170 -0.000 0.000 0.291 15 I C 0.334 176.427 176.117 -0.039 0.000 1.180 15 I CA 0.044 61.328 61.300 -0.027 0.000 1.040 15 I CB 1.816 39.797 38.000 -0.031 0.000 1.255 15 I HN 0.880 nan 8.210 nan 0.000 0.422 16 G N 4.606 113.379 108.800 -0.045 0.000 2.258 16 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.274 16 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.274 16 G C 1.052 175.929 174.900 -0.038 0.000 1.021 16 G CA 0.569 45.637 45.100 -0.053 0.000 0.798 16 G HN 2.105 nan 8.290 nan 0.000 0.507 17 G N -2.115 106.669 108.800 -0.027 0.000 2.184 17 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.264 17 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.264 17 G C 0.195 175.084 174.900 -0.019 0.000 0.975 17 G CA 1.143 46.231 45.100 -0.020 0.000 0.642 17 G HN 1.203 nan 8.290 nan 0.000 0.536 18 Q N -0.457 119.329 119.800 -0.023 0.000 2.312 18 Q HA 0.693 5.032 4.340 -0.000 0.000 0.263 18 Q C 0.096 176.086 176.000 -0.016 0.000 0.995 18 Q CA -0.777 55.014 55.803 -0.021 0.000 0.853 18 Q CB 1.919 30.641 28.738 -0.028 0.000 1.300 18 Q HN 0.334 nan 8.270 nan 0.000 0.448 19 L N 2.650 123.866 121.223 -0.012 0.000 2.305 19 L HA 0.430 4.770 4.340 -0.000 0.000 0.281 19 L C -0.048 176.816 176.870 -0.009 0.000 1.085 19 L CA 0.038 54.873 54.840 -0.008 0.000 0.813 19 L CB 0.455 42.511 42.059 -0.005 0.000 1.157 19 L HN 0.429 nan 8.230 nan 0.000 0.436 20 K N 2.205 122.601 120.400 -0.007 0.000 2.480 20 K HA 0.395 4.715 4.320 -0.000 0.000 0.258 20 K C -1.189 175.409 176.600 -0.004 0.000 0.990 20 K CA -0.909 55.373 56.287 -0.008 0.000 0.857 20 K CB 2.757 35.250 32.500 -0.012 0.000 1.384 20 K HN 0.470 nan 8.250 nan 0.000 0.446 21 E N 0.910 121.108 120.200 -0.003 0.000 2.231 21 E HA 0.571 4.921 4.350 -0.000 0.000 0.277 21 E C -1.546 175.052 176.600 -0.003 0.000 0.999 21 E CA -0.576 55.824 56.400 -0.001 0.000 0.827 21 E CB 1.390 31.090 29.700 -0.000 0.000 1.101 21 E HN 0.624 nan 8.360 nan 0.000 0.393 22 A N 3.812 126.632 122.820 -0.001 0.000 2.572 22 A HA 0.467 4.787 4.320 -0.000 0.000 0.295 22 A C -1.760 175.822 177.584 -0.004 0.000 1.072 22 A CA -0.788 51.247 52.037 -0.003 0.000 0.691 22 A CB 1.342 20.340 19.000 -0.003 0.000 1.291 22 A HN 0.572 nan 8.150 nan 0.000 0.404 23 L N 1.755 122.974 121.223 -0.006 0.000 2.276 23 L HA 0.526 4.865 4.340 -0.000 0.000 0.286 23 L C -0.673 176.190 176.870 -0.012 0.000 1.061 23 L CA -0.188 54.646 54.840 -0.009 0.000 0.807 23 L CB 0.538 42.590 42.059 -0.011 0.000 1.177 23 L HN 0.575 nan 8.230 nan 0.000 0.429 24 L N 5.073 126.287 121.223 -0.014 0.000 2.385 24 L HA 0.259 4.599 4.340 -0.000 0.000 0.281 24 L C -0.440 176.417 176.870 -0.021 0.000 1.106 24 L CA -0.041 54.788 54.840 -0.018 0.000 0.856 24 L CB 0.291 42.337 42.059 -0.022 0.000 1.186 24 L HN 0.599 nan 8.230 nan 0.000 0.453 25 D N 1.878 122.266 120.400 -0.019 0.000 2.446 25 D HA 0.100 4.739 4.640 -0.000 0.000 0.251 25 D C 1.219 177.507 176.300 -0.020 0.000 1.137 25 D CA -0.413 53.574 54.000 -0.022 0.000 0.890 25 D CB 1.364 42.151 40.800 -0.021 0.000 1.071 25 D HN 0.570 nan 8.370 nan 0.000 0.528 26 T N -0.259 114.282 114.554 -0.022 0.000 2.977 26 T HA -0.014 4.336 4.350 -0.000 0.000 0.271 26 T C 1.660 176.349 174.700 -0.018 0.000 1.105 26 T CA 0.724 62.814 62.100 -0.018 0.000 1.116 26 T CB 0.004 68.862 68.868 -0.017 0.000 0.878 26 T HN 0.303 nan 8.240 nan 0.000 0.509 27 G N 0.469 109.255 108.800 -0.023 0.000 3.088 27 G HA2 0.524 4.483 3.960 -0.000 0.000 0.212 27 G HA3 0.524 4.483 3.960 -0.000 0.000 0.212 27 G C 0.333 175.219 174.900 -0.024 0.000 1.173 27 G CA -0.010 45.076 45.100 -0.025 0.000 0.779 27 G HN 0.821 nan 8.290 nan 0.000 0.540 28 A N 0.211 123.020 122.820 -0.019 0.000 2.303 28 A HA 0.558 4.878 4.320 -0.000 0.000 0.320 28 A C 0.539 178.118 177.584 -0.008 0.000 1.192 28 A CA -0.513 51.514 52.037 -0.017 0.000 0.821 28 A CB 1.074 20.065 19.000 -0.016 0.000 1.188 28 A HN 0.022 nan 8.150 nan 0.000 0.492 29 D N 0.813 121.211 120.400 -0.004 0.000 2.144 29 D HA -0.022 4.618 4.640 -0.000 0.000 0.200 29 D C -0.079 176.227 176.300 0.009 0.000 0.978 29 D CA 1.594 55.596 54.000 0.004 0.000 0.833 29 D CB 0.266 41.071 40.800 0.009 0.000 0.961 29 D HN 0.607 nan 8.370 nan 0.000 0.470 30 D N -0.930 119.476 120.400 0.010 0.000 2.423 30 D HA 0.287 4.927 4.640 -0.000 0.000 0.235 30 D C -0.413 175.895 176.300 0.014 0.000 1.011 30 D CA -0.376 53.635 54.000 0.018 0.000 0.963 30 D CB 1.585 42.401 40.800 0.027 0.000 1.349 30 D HN -0.286 nan 8.370 nan 0.000 0.508 31 T N 0.462 115.028 114.554 0.021 0.000 2.799 31 T HA 0.504 4.854 4.350 -0.000 0.000 0.286 31 T C -0.225 174.489 174.700 0.023 0.000 0.973 31 T CA -0.489 61.622 62.100 0.018 0.000 1.035 31 T CB 0.895 69.775 68.868 0.020 0.000 0.932 31 T HN 0.052 nan 8.240 nan 0.000 0.469 32 V N 5.193 125.115 119.914 0.014 0.000 2.525 32 V HA 0.527 4.647 4.120 -0.000 0.000 0.299 32 V C -0.703 175.394 176.094 0.005 0.000 1.034 32 V CA -0.948 61.360 62.300 0.014 0.000 0.863 32 V CB 1.609 33.437 31.823 0.009 0.000 0.999 32 V HN 0.711 nan 8.190 nan 0.000 0.423 33 I N 3.254 123.827 120.570 0.005 0.000 2.646 33 I HA 0.439 4.609 4.170 -0.000 0.000 0.299 33 I C 0.630 176.739 176.117 -0.013 0.000 1.036 33 I CA -0.679 60.617 61.300 -0.008 0.000 1.074 33 I CB 2.155 40.145 38.000 -0.016 0.000 1.258 33 I HN 0.916 nan 8.210 nan 0.000 0.430 34 E N 4.552 124.742 120.200 -0.017 0.000 2.442 34 E HA 0.010 4.360 4.350 -0.000 0.000 0.260 34 E C -0.543 176.039 176.600 -0.031 0.000 1.148 34 E CA -0.469 55.919 56.400 -0.021 0.000 0.976 34 E CB 0.598 30.287 29.700 -0.019 0.000 0.967 34 E HN 0.329 nan 8.360 nan 0.000 0.454 35 E N 1.354 121.534 120.200 -0.033 0.000 2.529 35 E HA 0.010 4.360 4.350 -0.000 0.000 0.259 35 E C 0.132 176.700 176.600 -0.053 0.000 0.966 35 E CA 0.815 57.188 56.400 -0.046 0.000 0.937 35 E CB 0.206 29.880 29.700 -0.042 0.000 0.923 35 E HN 0.519 nan 8.360 nan 0.000 0.468 36 M N -0.701 118.854 119.600 -0.074 0.000 2.790 36 M HA 0.308 4.788 4.480 -0.000 0.000 0.272 36 M C -0.689 175.534 176.300 -0.128 0.000 1.168 36 M CA -0.884 54.363 55.300 -0.088 0.000 0.829 36 M CB 1.815 34.361 32.600 -0.090 0.000 1.675 36 M HN 0.118 nan 8.290 nan 0.000 0.505 37 S N 1.278 116.904 115.700 -0.122 0.000 2.545 37 S HA 0.768 5.237 4.470 -0.000 0.000 0.275 37 S C -0.926 173.528 174.600 -0.244 0.000 1.299 37 S CA -0.475 57.637 58.200 -0.147 0.000 1.048 37 S CB 0.213 63.367 63.200 -0.078 0.000 0.938 37 S HN 0.599 nan 8.310 nan 0.000 0.496 38 L N 5.217 126.194 121.223 -0.411 0.000 2.371 38 L HA 0.601 4.940 4.340 -0.000 0.000 0.262 38 L C -2.113 174.595 176.870 -0.270 0.000 1.006 38 L CA -2.209 52.333 54.840 -0.497 0.000 0.818 38 L CB 2.461 43.917 42.059 -1.004 0.000 1.354 38 L HN 0.549 nan 8.230 nan 0.000 0.415 39 P HA 0.430 nan 4.420 nan 0.000 0.276 39 P C -0.038 177.374 177.300 0.187 0.000 1.244 39 P CA 0.226 63.355 63.100 0.048 0.000 0.801 39 P CB 1.382 33.099 31.700 0.028 0.000 1.006 40 G N 1.105 110.034 108.800 0.216 0.000 2.660 40 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.247 40 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.247 40 G C -0.746 174.335 174.900 0.302 0.000 1.328 40 G CA -0.836 44.399 45.100 0.226 0.000 0.884 40 G HN 0.704 nan 8.290 nan 0.000 0.531 41 R N -0.171 120.432 120.500 0.171 0.000 2.582 41 R HA 0.571 4.911 4.340 -0.000 0.000 0.271 41 R C 0.413 176.731 176.300 0.030 0.000 1.078 41 R CA 0.373 56.504 56.100 0.051 0.000 1.127 41 R CB 0.706 30.977 30.300 -0.048 0.000 1.038 41 R HN 0.739 nan 8.270 nan 0.000 0.500 42 W N 0.681 121.835 121.300 -0.244 0.000 3.062 42 W HA 0.530 5.191 4.660 0.001 0.000 0.336 42 W C -1.487 174.881 176.519 -0.251 0.000 1.224 42 W CA -1.114 55.957 57.345 -0.456 0.000 1.159 42 W CB 0.843 29.705 29.460 -0.997 0.000 1.454 42 W HN 0.523 nan 8.180 nan 0.000 0.569 43 K N 1.023 121.460 120.400 0.062 0.000 2.477 43 K HA 0.632 4.952 4.320 -0.000 0.000 0.255 43 K C -2.976 173.777 176.600 0.254 0.000 0.952 43 K CA -1.845 54.442 56.287 -0.001 0.000 0.826 43 K CB 2.643 35.106 32.500 -0.060 0.000 1.331 43 K HN -0.012 nan 8.250 nan 0.000 0.437 44 P HA 0.211 nan 4.420 nan 0.000 0.277 44 P C -1.323 176.045 177.300 0.112 0.000 1.240 44 P CA -0.396 62.839 63.100 0.225 0.000 0.798 44 P CB 0.997 32.821 31.700 0.206 0.000 0.979 45 K N 1.374 121.833 120.400 0.098 0.000 2.532 45 K HA 0.524 4.844 4.320 -0.000 0.000 0.265 45 K C -1.059 175.591 176.600 0.084 0.000 0.948 45 K CA -0.751 55.582 56.287 0.078 0.000 0.842 45 K CB 1.639 34.185 32.500 0.076 0.000 1.392 45 K HN 0.380 nan 8.250 nan 0.000 0.436 46 M N 4.901 124.557 119.600 0.093 0.000 2.294 46 M HA 0.462 4.942 4.480 -0.000 0.000 0.335 46 M C -0.334 176.120 176.300 0.256 0.000 1.079 46 M CA -0.748 54.643 55.300 0.151 0.000 0.982 46 M CB 1.045 33.688 32.600 0.072 0.000 1.651 46 M HN 0.565 nan 8.290 nan 0.000 0.437 47 I N -0.384 120.357 120.570 0.285 0.000 2.608 47 I HA 1.014 5.183 4.170 -0.000 0.000 0.295 47 I C -0.201 175.926 176.117 0.016 0.000 1.049 47 I CA -0.742 60.670 61.300 0.186 0.000 1.063 47 I CB 2.363 40.406 38.000 0.071 0.000 1.248 47 I HN 0.637 nan 8.210 nan 0.000 0.424 48 G N 1.974 110.555 108.800 -0.364 0.000 2.658 48 G HA2 0.882 4.841 3.960 -0.000 0.000 0.292 48 G HA3 0.882 4.841 3.960 -0.000 0.000 0.292 48 G C -0.794 173.800 174.900 -0.509 0.000 1.320 48 G CA -0.562 43.938 45.100 -1.001 0.000 0.933 48 G HN 1.178 nan 8.290 nan 0.000 0.476 49 G N -1.245 107.280 108.800 -0.458 0.000 2.450 49 G HA2 0.398 4.358 3.960 -0.000 0.000 0.273 49 G HA3 0.398 4.358 3.960 -0.000 0.000 0.273 49 G C -0.976 173.809 174.900 -0.191 0.000 1.221 49 G CA -0.913 44.040 45.100 -0.245 0.000 0.900 49 G HN 0.728 nan 8.290 nan 0.000 0.483 50 I N 1.930 122.429 120.570 -0.117 0.000 2.752 50 I HA 0.281 4.451 4.170 -0.000 0.000 0.289 50 I C 1.629 177.701 176.117 -0.075 0.000 1.197 50 I CA 2.196 63.447 61.300 -0.080 0.000 1.432 50 I CB 0.654 38.621 38.000 -0.055 0.000 1.359 50 I HN 1.504 nan 8.210 nan 0.000 0.571 51 G N 3.547 112.315 108.800 -0.054 0.000 2.217 51 G HA2 -0.055 3.904 3.960 -0.000 0.000 0.246 51 G HA3 -0.055 3.904 3.960 -0.000 0.000 0.246 51 G C 0.583 175.468 174.900 -0.026 0.000 0.990 51 G CA -0.149 44.932 45.100 -0.032 0.000 0.627 51 G HN 1.584 nan 8.290 nan 0.000 0.522 52 G N -1.272 107.481 108.800 -0.077 0.000 2.384 52 G HA2 0.337 4.297 3.960 -0.000 0.000 0.200 52 G HA3 0.337 4.297 3.960 -0.000 0.000 0.200 52 G C -0.445 174.343 174.900 -0.187 0.000 1.205 52 G CA -0.096 44.982 45.100 -0.036 0.000 1.116 52 G HN 1.171 nan 8.290 nan 0.000 0.547 53 F N 0.926 120.878 119.950 0.003 0.000 2.538 53 F HA 0.819 5.346 4.527 -0.001 0.000 0.325 53 F C 0.932 176.734 175.800 0.004 0.000 1.066 53 F CA -0.378 57.625 58.000 0.004 0.000 0.946 53 F CB 1.912 40.916 39.000 0.006 0.000 1.199 53 F HN 0.671 nan 8.300 nan 0.000 0.473 54 I N -0.704 119.979 120.570 0.188 0.000 2.892 54 I HA 0.587 4.757 4.170 -0.000 0.000 0.306 54 I C -1.159 175.029 176.117 0.119 0.000 1.078 54 I CA -1.141 60.229 61.300 0.116 0.000 1.032 54 I CB 2.234 40.267 38.000 0.056 0.000 1.229 54 I HN 0.495 nan 8.210 nan 0.000 0.435 55 K N 4.073 124.520 120.400 0.078 0.000 2.201 55 K HA 0.669 4.989 4.320 -0.000 0.000 0.278 55 K C -0.868 175.755 176.600 0.038 0.000 1.027 55 K CA -0.567 55.758 56.287 0.063 0.000 0.909 55 K CB 1.480 34.010 32.500 0.049 0.000 1.062 55 K HN 0.694 nan 8.250 nan 0.000 0.465 56 V N 0.715 120.654 119.914 0.041 0.000 3.141 56 V HA 0.634 4.754 4.120 -0.000 0.000 0.312 56 V C -1.046 175.049 176.094 0.001 0.000 1.157 56 V CA -1.287 61.021 62.300 0.014 0.000 1.041 56 V CB 1.772 33.616 31.823 0.034 0.000 1.071 56 V HN 0.796 nan 8.190 nan 0.000 0.441 57 R N 1.479 121.939 120.500 -0.067 0.000 2.294 57 R HA 0.508 4.847 4.340 -0.000 0.000 0.319 57 R C -0.698 175.584 176.300 -0.031 0.000 0.984 57 R CA -0.467 55.553 56.100 -0.134 0.000 0.861 57 R CB 1.803 31.731 30.300 -0.619 0.000 1.104 57 R HN 0.888 nan 8.270 nan 0.000 0.451 58 Q N 3.351 123.156 119.800 0.008 0.000 2.303 58 Q HA 0.213 4.553 4.340 -0.000 0.000 0.257 58 Q C -1.461 174.504 176.000 -0.059 0.000 0.941 58 Q CA -0.429 55.397 55.803 0.037 0.000 0.931 58 Q CB 0.724 29.498 28.738 0.060 0.000 1.215 58 Q HN 0.525 nan 8.270 nan 0.000 0.437 59 Y N 2.311 122.681 120.300 0.117 0.000 2.352 59 Y HA 0.339 4.889 4.550 -0.001 0.000 0.339 59 Y C -0.237 175.708 175.900 0.075 0.000 0.992 59 Y CA -0.804 57.365 58.100 0.114 0.000 1.100 59 Y CB 1.622 40.132 38.460 0.083 0.000 1.192 59 Y HN 0.606 nan 8.280 nan 0.000 0.458 60 D N 1.499 122.022 120.400 0.204 0.000 2.326 60 D HA 0.227 4.866 4.640 -0.000 0.000 0.251 60 D C -0.471 175.899 176.300 0.117 0.000 1.023 60 D CA -0.449 53.627 54.000 0.127 0.000 0.966 60 D CB 1.190 42.040 40.800 0.083 0.000 1.156 60 D HN 0.570 nan 8.370 nan 0.000 0.494 61 Q N -0.247 119.601 119.800 0.080 0.000 2.451 61 Q HA -0.164 4.176 4.340 -0.000 0.000 0.305 61 Q C -0.540 175.496 176.000 0.061 0.000 1.345 61 Q CA 0.360 56.201 55.803 0.062 0.000 0.854 61 Q CB -0.941 27.830 28.738 0.055 0.000 1.162 61 Q HN 0.331 nan 8.270 nan 0.000 0.440 62 I N 1.189 121.796 120.570 0.060 0.000 2.331 62 I HA 0.326 4.495 4.170 -0.000 0.000 0.292 62 I C 0.882 177.014 176.117 0.025 0.000 0.998 62 I CA -0.532 60.791 61.300 0.038 0.000 1.267 62 I CB 0.936 38.958 38.000 0.035 0.000 1.386 62 I HN 0.184 nan 8.210 nan 0.000 0.476 63 I N 6.949 127.528 120.570 0.015 0.000 2.428 63 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 63 I C 0.021 176.143 176.117 0.007 0.000 1.019 63 I CA -0.285 61.023 61.300 0.013 0.000 1.351 63 I CB 1.629 39.636 38.000 0.011 0.000 1.412 63 I HN 0.472 nan 8.210 nan 0.000 0.513 64 I N 5.063 125.641 120.570 0.013 0.000 2.865 64 I HA 0.359 4.528 4.170 -0.000 0.000 0.302 64 I C -0.939 175.190 176.117 0.020 0.000 1.140 64 I CA -0.420 60.886 61.300 0.011 0.000 1.021 64 I CB 2.421 40.429 38.000 0.013 0.000 1.233 64 I HN 0.600 nan 8.210 nan 0.000 0.427 65 E N 6.719 126.931 120.200 0.019 0.000 2.145 65 E HA 0.532 4.881 4.350 -0.000 0.000 0.270 65 E C -1.534 175.090 176.600 0.040 0.000 0.906 65 E CA -0.587 55.832 56.400 0.031 0.000 0.761 65 E CB 1.348 31.060 29.700 0.019 0.000 1.116 65 E HN 0.488 nan 8.360 nan 0.000 0.408 66 I N 3.976 124.586 120.570 0.066 0.000 2.382 66 I HA 0.334 4.504 4.170 -0.000 0.000 0.285 66 I C 0.357 176.534 176.117 0.099 0.000 1.007 66 I CA -0.519 60.816 61.300 0.059 0.000 1.142 66 I CB 1.705 39.727 38.000 0.037 0.000 1.289 66 I HN 0.806 nan 8.210 nan 0.000 0.453 67 A N 4.886 127.752 122.820 0.076 0.000 2.665 67 A HA -0.114 4.206 4.320 -0.000 0.000 0.301 67 A C 1.506 179.186 177.584 0.160 0.000 1.509 67 A CA 1.098 53.194 52.037 0.099 0.000 0.789 67 A CB -1.786 17.268 19.000 0.090 0.000 1.024 67 A HN 1.779 nan 8.150 nan 0.000 0.460 68 G N -2.474 106.385 108.800 0.099 0.000 2.195 68 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.246 68 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.246 68 G C -0.081 174.792 174.900 -0.045 0.000 0.984 68 G CA 0.481 45.595 45.100 0.023 0.000 0.633 68 G HN 1.469 nan 8.290 nan 0.000 0.525 69 H N 1.222 120.293 119.070 0.002 0.000 2.541 69 H HA 0.342 4.898 4.556 -0.001 0.000 0.316 69 H C 0.094 175.423 175.328 0.002 0.000 1.043 69 H CA -0.494 55.556 56.048 0.003 0.000 1.232 69 H CB 0.994 30.758 29.762 0.003 0.000 1.406 69 H HN 0.236 nan 8.280 nan 0.000 0.469 70 K N 1.969 122.414 120.400 0.075 0.000 2.270 70 K HA 0.564 4.884 4.320 -0.000 0.000 0.276 70 K C -0.352 176.284 176.600 0.059 0.000 1.023 70 K CA -0.376 55.941 56.287 0.051 0.000 0.955 70 K CB 1.223 33.735 32.500 0.021 0.000 0.975 70 K HN 0.576 nan 8.250 nan 0.000 0.471 71 A N 2.948 125.795 122.820 0.045 0.000 2.594 71 A HA 0.720 5.039 4.320 -0.000 0.000 0.291 71 A C -1.562 176.039 177.584 0.029 0.000 1.105 71 A CA -0.789 51.271 52.037 0.038 0.000 0.694 71 A CB 1.245 20.267 19.000 0.037 0.000 1.291 71 A HN 0.755 nan 8.150 nan 0.000 0.410 72 I N 0.060 120.647 120.570 0.028 0.000 2.647 72 I HA 0.783 4.953 4.170 -0.000 0.000 0.295 72 I C 0.108 176.243 176.117 0.030 0.000 1.078 72 I CA 0.224 61.541 61.300 0.028 0.000 1.048 72 I CB 2.206 40.222 38.000 0.027 0.000 1.239 72 I HN 1.274 nan 8.210 nan 0.000 0.421 73 G N 3.419 112.240 108.800 0.036 0.000 2.325 73 G HA2 0.221 4.181 3.960 -0.000 0.000 0.295 73 G HA3 0.221 4.181 3.960 -0.000 0.000 0.295 73 G C -1.363 173.569 174.900 0.055 0.000 1.274 73 G CA -0.595 44.529 45.100 0.040 0.000 0.857 73 G HN 0.475 nan 8.290 nan 0.000 0.499 74 T N 0.227 114.815 114.554 0.058 0.000 2.884 74 T HA 0.525 4.875 4.350 -0.000 0.000 0.298 74 T C -0.150 174.597 174.700 0.079 0.000 0.998 74 T CA 0.032 62.179 62.100 0.079 0.000 1.124 74 T CB 1.298 70.207 68.868 0.068 0.000 0.931 74 T HN 0.626 nan 8.240 nan 0.000 0.531 75 V N 4.799 124.781 119.914 0.113 0.000 2.588 75 V HA 0.444 4.563 4.120 -0.000 0.000 0.304 75 V C -0.268 175.919 176.094 0.155 0.000 1.042 75 V CA -0.917 61.444 62.300 0.102 0.000 0.877 75 V CB 1.707 33.571 31.823 0.067 0.000 0.996 75 V HN 0.702 nan 8.190 nan 0.000 0.425 76 L N 4.818 126.104 121.223 0.106 0.000 2.307 76 L HA 0.716 5.056 4.340 -0.000 0.000 0.282 76 L C -0.660 176.262 176.870 0.087 0.000 1.051 76 L CA -0.766 54.138 54.840 0.107 0.000 0.804 76 L CB 1.749 43.849 42.059 0.068 0.000 1.197 76 L HN 0.332 nan 8.230 nan 0.000 0.431 77 V N 1.935 121.907 119.914 0.097 0.000 2.487 77 V HA 0.945 5.065 4.120 -0.000 0.000 0.298 77 V C 0.312 176.407 176.094 0.001 0.000 1.028 77 V CA -0.213 62.115 62.300 0.046 0.000 0.860 77 V CB 1.396 33.257 31.823 0.064 0.000 0.991 77 V HN 1.026 nan 8.190 nan 0.000 0.427 78 G N 5.092 113.885 108.800 -0.011 0.000 2.325 78 G HA2 0.411 4.371 3.960 -0.000 0.000 0.295 78 G HA3 0.411 4.371 3.960 -0.000 0.000 0.295 78 G C -3.151 171.742 174.900 -0.013 0.000 1.274 78 G CA -0.455 44.634 45.100 -0.019 0.000 0.857 78 G HN 0.393 nan 8.290 nan 0.000 0.499 79 P HA 0.203 nan 4.420 nan 0.000 0.218 79 P C 0.185 177.483 177.300 -0.003 0.000 1.793 79 P CA 0.244 63.341 63.100 -0.006 0.000 0.941 79 P CB -0.043 31.656 31.700 -0.002 0.000 1.919 80 T N 2.114 116.665 114.554 -0.005 0.000 2.869 80 T HA 0.253 4.603 4.350 -0.000 0.000 0.295 80 T C -1.046 173.649 174.700 -0.009 0.000 0.987 80 T CA -1.651 60.445 62.100 -0.007 0.000 1.109 80 T CB 0.524 69.388 68.868 -0.007 0.000 0.932 80 T HN 0.069 nan 8.240 nan 0.000 0.518 81 P HA 0.132 nan 4.420 nan 0.000 0.226 81 P C -0.383 176.911 177.300 -0.010 0.000 1.153 81 P CA 0.384 63.479 63.100 -0.010 0.000 0.777 81 P CB 0.198 31.892 31.700 -0.010 0.000 0.794 82 V N 0.475 120.383 119.914 -0.011 0.000 2.733 82 V HA 0.224 4.343 4.120 -0.000 0.000 0.306 82 V C -0.442 175.646 176.094 -0.010 0.000 1.084 82 V CA -1.073 61.221 62.300 -0.010 0.000 0.905 82 V CB 2.023 33.839 31.823 -0.012 0.000 1.010 82 V HN -0.112 nan 8.190 nan 0.000 0.424 83 N N 2.982 121.676 118.700 -0.009 0.000 2.468 83 N HA 0.350 5.090 4.740 -0.000 0.000 0.265 83 N C -0.331 175.174 175.510 -0.008 0.000 1.199 83 N CA 0.064 53.109 53.050 -0.008 0.000 0.928 83 N CB 1.739 40.221 38.487 -0.009 0.000 1.059 83 N HN 0.722 nan 8.380 nan 0.000 0.467 84 V N 0.416 120.326 119.914 -0.007 0.000 2.588 84 V HA 0.527 4.647 4.120 -0.000 0.000 0.304 84 V C -0.412 175.679 176.094 -0.004 0.000 1.042 84 V CA -0.960 61.335 62.300 -0.007 0.000 0.877 84 V CB 1.750 33.566 31.823 -0.011 0.000 0.996 84 V HN 0.276 nan 8.190 nan 0.000 0.425 85 I N 5.295 125.862 120.570 -0.005 0.000 2.304 85 I HA 0.656 4.826 4.170 -0.000 0.000 0.291 85 I C 1.010 177.124 176.117 -0.006 0.000 1.018 85 I CA 0.321 61.619 61.300 -0.003 0.000 1.260 85 I CB 0.661 38.658 38.000 -0.005 0.000 1.390 85 I HN 0.948 nan 8.210 nan 0.000 0.475 86 G N 5.745 114.544 108.800 -0.001 0.000 2.642 86 G HA2 0.416 4.376 3.960 -0.000 0.000 0.291 86 G HA3 0.416 4.376 3.960 -0.000 0.000 0.291 86 G C 0.842 175.741 174.900 -0.001 0.000 1.345 86 G CA -0.536 44.563 45.100 -0.003 0.000 1.043 86 G HN 0.552 nan 8.290 nan 0.000 0.528 87 R N 0.127 120.627 120.500 -0.001 0.000 2.120 87 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 87 R C 2.353 178.655 176.300 0.004 0.000 1.123 87 R CA 1.424 57.524 56.100 -0.001 0.000 0.975 87 R CB -0.157 30.143 30.300 0.000 0.000 0.866 87 R HN 0.693 nan 8.270 nan 0.000 0.446 88 N N 1.176 119.881 118.700 0.009 0.000 2.289 88 N HA -0.184 4.556 4.740 -0.000 0.000 0.184 88 N C 1.493 177.011 175.510 0.013 0.000 1.016 88 N CA 1.390 54.448 53.050 0.013 0.000 0.872 88 N CB -0.171 38.328 38.487 0.020 0.000 0.973 88 N HN 0.302 nan 8.380 nan 0.000 0.433 89 L N -0.272 120.957 121.223 0.010 0.000 2.470 89 L HA 0.234 4.573 4.340 -0.000 0.000 0.219 89 L C 2.377 179.247 176.870 -0.000 0.000 1.071 89 L CA -0.042 54.804 54.840 0.009 0.000 0.850 89 L CB -0.087 41.979 42.059 0.012 0.000 1.040 89 L HN -0.027 nan 8.230 nan 0.000 0.475 90 L N 0.247 121.466 121.223 -0.007 0.000 2.079 90 L HA -0.200 4.139 4.340 -0.000 0.000 0.210 90 L C 2.830 179.688 176.870 -0.020 0.000 1.081 90 L CA 1.985 56.813 54.840 -0.020 0.000 0.752 90 L CB -0.958 41.089 42.059 -0.020 0.000 0.896 90 L HN 0.457 nan 8.230 nan 0.000 0.433 91 T N -3.563 110.986 114.554 -0.009 0.000 2.759 91 T HA -0.222 4.128 4.350 -0.000 0.000 0.269 91 T C 1.812 176.510 174.700 -0.003 0.000 1.042 91 T CA 0.901 62.998 62.100 -0.006 0.000 1.140 91 T CB -0.236 68.632 68.868 0.001 0.000 0.864 91 T HN 0.257 nan 8.240 nan 0.000 0.455 92 Q N 1.266 121.068 119.800 0.003 0.000 2.297 92 Q HA 0.144 4.484 4.340 -0.000 0.000 0.204 92 Q C 2.408 178.420 176.000 0.019 0.000 0.962 92 Q CA 1.009 56.821 55.803 0.014 0.000 0.879 92 Q CB -0.411 28.339 28.738 0.021 0.000 0.947 92 Q HN 0.907 nan 8.270 nan 0.000 0.462 93 I N -4.020 116.548 120.570 -0.004 0.000 3.793 93 I HA 0.352 4.522 4.170 -0.000 0.000 0.315 93 I C 0.788 176.861 176.117 -0.073 0.000 1.275 93 I CA 0.574 61.855 61.300 -0.033 0.000 1.214 93 I CB -0.131 37.802 38.000 -0.112 0.000 1.018 93 I HN 0.111 nan 8.210 nan 0.000 0.439 94 G N 1.901 110.679 108.800 -0.037 0.000 2.198 94 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.257 94 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.257 94 G C 0.329 175.199 174.900 -0.051 0.000 1.042 94 G CA 0.060 45.141 45.100 -0.031 0.000 0.791 94 G HN 0.945 nan 8.290 nan 0.000 0.502 95 A N 0.151 122.935 122.820 -0.061 0.000 2.401 95 A HA 0.808 5.128 4.320 -0.000 0.000 0.259 95 A C 0.820 178.384 177.584 -0.032 0.000 1.103 95 A CA 1.092 53.094 52.037 -0.058 0.000 0.789 95 A CB 0.497 19.460 19.000 -0.060 0.000 1.035 95 A HN 1.891 nan 8.150 nan 0.000 0.491 96 T N 0.177 114.716 114.554 -0.025 0.000 2.906 96 T HA 0.654 5.003 4.350 -0.000 0.000 0.295 96 T C -0.555 174.147 174.700 0.003 0.000 1.061 96 T CA -0.712 61.381 62.100 -0.010 0.000 1.000 96 T CB 0.873 69.733 68.868 -0.014 0.000 1.103 96 T HN 0.423 nan 8.240 nan 0.000 0.486 97 L N 2.412 123.651 121.223 0.027 0.000 2.289 97 L HA 0.521 4.861 4.340 -0.000 0.000 0.285 97 L C 0.129 177.056 176.870 0.095 0.000 1.049 97 L CA -0.759 54.125 54.840 0.072 0.000 0.804 97 L CB 0.856 42.988 42.059 0.122 0.000 1.195 97 L HN 0.670 nan 8.230 nan 0.000 0.428 98 N N 4.103 122.877 118.700 0.122 0.000 2.352 98 N HA 0.636 5.375 4.740 -0.000 0.000 0.291 98 N C -1.192 174.444 175.510 0.211 0.000 1.040 98 N CA -0.285 52.806 53.050 0.068 0.000 0.864 98 N CB 2.636 41.132 38.487 0.015 0.000 1.440 98 N HN 0.370 nan 8.380 nan 0.000 0.483 99 F N 0.000 119.930 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574