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 3el1_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.723 31.700 0.039 0.000 0.726 2 Q N 0.681 120.493 119.800 0.020 0.000 2.316 2 Q HA 0.687 5.026 4.340 -0.002 0.000 0.264 2 Q C -1.115 174.898 176.000 0.023 0.000 0.987 2 Q CA -0.700 55.113 55.803 0.017 0.000 0.852 2 Q CB 1.179 29.931 28.738 0.023 0.000 1.287 2 Q HN 0.402 nan 8.270 nan 0.000 0.448 3 I N 3.923 124.501 120.570 0.013 0.000 2.382 3 I HA 0.261 4.430 4.170 -0.002 0.000 0.286 3 I C 0.366 176.488 176.117 0.007 0.000 1.002 3 I CA -0.697 60.613 61.300 0.017 0.000 1.135 3 I CB 1.805 39.809 38.000 0.007 0.000 1.288 3 I HN 0.700 nan 8.210 nan 0.000 0.448 4 T N 3.607 118.178 114.554 0.029 0.000 2.816 4 T HA 0.455 4.804 4.350 -0.002 0.000 0.282 4 T C 0.506 175.175 174.700 -0.052 0.000 0.993 4 T CA -0.571 61.520 62.100 -0.017 0.000 0.994 4 T CB 1.329 70.249 68.868 0.088 0.000 1.025 4 T HN 0.478 nan 8.240 nan 0.000 0.529 5 L N -0.255 120.848 121.223 -0.200 0.000 2.910 5 L HA 0.320 4.658 4.340 -0.002 0.000 0.252 5 L C 1.272 178.051 176.870 -0.151 0.000 1.195 5 L CA -0.573 54.169 54.840 -0.164 0.000 1.003 5 L CB -0.246 41.696 42.059 -0.195 0.000 1.328 5 L HN 0.770 nan 8.230 nan 0.000 0.540 6 W N 1.728 123.022 121.300 -0.009 0.000 2.342 6 W HA -0.157 4.502 4.660 -0.002 0.000 0.297 6 W C 1.613 178.126 176.519 -0.010 0.000 1.213 6 W CA 1.020 58.359 57.345 -0.010 0.000 1.251 6 W CB -0.038 29.418 29.460 -0.006 0.000 1.136 6 W HN 0.086 nan 8.180 nan 0.000 0.526 7 K N 0.696 121.225 120.400 0.216 0.000 2.352 7 K HA 0.540 4.858 4.320 -0.002 0.000 0.240 7 K C -0.266 176.372 176.600 0.062 0.000 1.017 7 K CA -1.050 55.308 56.287 0.119 0.000 0.851 7 K CB 0.324 32.886 32.500 0.103 0.000 1.261 7 K HN -0.049 nan 8.250 nan 0.000 0.451 8 R N 1.924 122.447 120.500 0.039 0.000 2.538 8 R HA 0.084 4.423 4.340 -0.002 0.000 0.282 8 R C -1.878 174.433 176.300 0.018 0.000 1.009 8 R CA -1.111 55.000 56.100 0.018 0.000 1.063 8 R CB 0.319 30.626 30.300 0.012 0.000 0.945 8 R HN 0.499 nan 8.270 nan 0.000 0.414 9 P HA 0.051 nan 4.420 nan 0.000 0.244 9 P C -0.754 176.549 177.300 0.006 0.000 1.769 9 P CA 0.242 63.346 63.100 0.006 0.000 1.102 9 P CB 0.102 31.798 31.700 -0.006 0.000 1.937 10 L N 3.072 124.302 121.223 0.011 0.000 2.312 10 L HA 0.519 4.857 4.340 -0.002 0.000 0.281 10 L C 0.848 177.726 176.870 0.012 0.000 1.070 10 L CA -0.800 54.046 54.840 0.009 0.000 0.805 10 L CB 1.624 43.689 42.059 0.010 0.000 1.174 10 L HN 0.116 nan 8.230 nan 0.000 0.434 11 V N -0.866 119.054 119.914 0.010 0.000 3.160 11 V HA 0.599 4.718 4.120 -0.002 0.000 0.310 11 V C -0.156 175.946 176.094 0.013 0.000 1.181 11 V CA -0.724 61.584 62.300 0.015 0.000 1.047 11 V CB 1.899 33.733 31.823 0.017 0.000 1.068 11 V HN 0.624 nan 8.190 nan 0.000 0.441 12 T N 3.897 118.462 114.554 0.017 0.000 2.832 12 T HA 0.662 5.010 4.350 -0.002 0.000 0.296 12 T C 0.020 174.730 174.700 0.017 0.000 0.968 12 T CA 0.152 62.260 62.100 0.014 0.000 1.107 12 T CB 0.361 69.238 68.868 0.014 0.000 0.916 12 T HN 0.946 nan 8.240 nan 0.000 0.517 13 I N -1.344 119.232 120.570 0.010 0.000 2.846 13 I HA 0.946 5.114 4.170 -0.002 0.000 0.307 13 I C -0.101 176.018 176.117 0.003 0.000 1.053 13 I CA -1.618 59.688 61.300 0.010 0.000 1.050 13 I CB 1.757 39.761 38.000 0.006 0.000 1.239 13 I HN 0.548 nan 8.210 nan 0.000 0.439 14 R N 4.529 125.031 120.500 0.003 0.000 2.393 14 R HA 0.892 5.231 4.340 -0.002 0.000 0.315 14 R C -1.450 174.845 176.300 -0.009 0.000 0.952 14 R CA -0.541 55.557 56.100 -0.004 0.000 0.842 14 R CB 1.258 31.557 30.300 -0.002 0.000 1.163 14 R HN 0.905 nan 8.270 nan 0.000 0.450 15 I N 0.511 121.069 120.570 -0.019 0.000 2.722 15 I HA 0.578 4.747 4.170 -0.002 0.000 0.292 15 I C 0.974 177.066 176.117 -0.041 0.000 1.267 15 I CA 0.208 61.490 61.300 -0.029 0.000 1.036 15 I CB 2.382 40.360 38.000 -0.036 0.000 1.281 15 I HN 1.129 nan 8.210 nan 0.000 0.423 16 G N 4.501 113.273 108.800 -0.047 0.000 2.296 16 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.282 16 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.282 16 G C 0.994 175.871 174.900 -0.038 0.000 1.014 16 G CA 0.575 45.643 45.100 -0.053 0.000 0.812 16 G HN 2.207 nan 8.290 nan 0.000 0.508 17 G N -1.901 106.883 108.800 -0.027 0.000 2.272 17 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.280 17 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.280 17 G C -0.068 174.820 174.900 -0.021 0.000 1.067 17 G CA 0.991 46.079 45.100 -0.020 0.000 0.902 17 G HN 1.289 nan 8.290 nan 0.000 0.500 18 Q N -1.227 118.559 119.800 -0.023 0.000 2.345 18 Q HA 0.615 4.954 4.340 -0.002 0.000 0.275 18 Q C -0.216 175.774 176.000 -0.017 0.000 1.063 18 Q CA -0.925 54.865 55.803 -0.021 0.000 0.819 18 Q CB 2.189 30.910 28.738 -0.028 0.000 1.356 18 Q HN 0.273 nan 8.270 nan 0.000 0.418 19 L N 2.435 123.651 121.223 -0.013 0.000 2.276 19 L HA 0.531 4.870 4.340 -0.002 0.000 0.286 19 L C -0.228 176.636 176.870 -0.010 0.000 1.061 19 L CA -0.200 54.635 54.840 -0.009 0.000 0.807 19 L CB 0.658 42.714 42.059 -0.006 0.000 1.177 19 L HN 0.417 nan 8.230 nan 0.000 0.429 20 K N 1.647 122.042 120.400 -0.009 0.000 2.480 20 K HA 0.640 4.959 4.320 -0.002 0.000 0.258 20 K C -0.611 175.986 176.600 -0.004 0.000 0.990 20 K CA -0.761 55.520 56.287 -0.009 0.000 0.857 20 K CB 1.939 34.430 32.500 -0.014 0.000 1.384 20 K HN 0.534 nan 8.250 nan 0.000 0.446 21 E N 0.497 120.694 120.200 -0.004 0.000 2.197 21 E HA 0.640 4.989 4.350 -0.002 0.000 0.281 21 E C -1.113 175.485 176.600 -0.003 0.000 0.995 21 E CA -0.772 55.627 56.400 -0.001 0.000 0.808 21 E CB 1.647 31.347 29.700 -0.000 0.000 1.093 21 E HN 0.644 nan 8.360 nan 0.000 0.394 22 A N 1.697 124.516 122.820 -0.001 0.000 2.498 22 A HA 0.718 5.037 4.320 -0.002 0.000 0.298 22 A C -1.100 176.483 177.584 -0.002 0.000 1.075 22 A CA -0.630 51.405 52.037 -0.003 0.000 0.714 22 A CB 1.526 20.524 19.000 -0.004 0.000 1.299 22 A HN 0.998 nan 8.150 nan 0.000 0.407 23 L N 1.888 123.108 121.223 -0.005 0.000 2.281 23 L HA 0.464 4.803 4.340 -0.002 0.000 0.285 23 L C -0.564 176.301 176.870 -0.009 0.000 1.074 23 L CA -0.106 54.730 54.840 -0.007 0.000 0.817 23 L CB 0.394 42.447 42.059 -0.010 0.000 1.168 23 L HN 0.573 nan 8.230 nan 0.000 0.434 24 L N 5.139 126.357 121.223 -0.009 0.000 2.385 24 L HA 0.255 4.594 4.340 -0.002 0.000 0.281 24 L C -0.394 176.466 176.870 -0.016 0.000 1.106 24 L CA -0.023 54.809 54.840 -0.013 0.000 0.856 24 L CB 0.282 42.332 42.059 -0.015 0.000 1.186 24 L HN 0.582 nan 8.230 nan 0.000 0.453 25 D N 1.844 122.234 120.400 -0.016 0.000 2.420 25 D HA 0.108 4.747 4.640 -0.002 0.000 0.255 25 D C 1.152 177.441 176.300 -0.017 0.000 1.185 25 D CA -0.390 53.599 54.000 -0.018 0.000 0.904 25 D CB 1.436 42.224 40.800 -0.019 0.000 1.102 25 D HN 0.569 nan 8.370 nan 0.000 0.534 26 T N -0.311 114.232 114.554 -0.018 0.000 3.035 26 T HA 0.026 4.375 4.350 -0.002 0.000 0.268 26 T C 1.635 176.326 174.700 -0.015 0.000 1.109 26 T CA 0.639 62.731 62.100 -0.014 0.000 1.119 26 T CB 0.073 68.934 68.868 -0.011 0.000 0.900 26 T HN 0.294 nan 8.240 nan 0.000 0.503 27 G N 0.510 109.297 108.800 -0.021 0.000 3.088 27 G HA2 0.526 4.485 3.960 -0.002 0.000 0.212 27 G HA3 0.526 4.485 3.960 -0.002 0.000 0.212 27 G C 0.328 175.213 174.900 -0.025 0.000 1.173 27 G CA -0.022 45.064 45.100 -0.023 0.000 0.779 27 G HN 0.805 nan 8.290 nan 0.000 0.540 28 A N 0.224 123.031 122.820 -0.021 0.000 2.287 28 A HA 0.555 4.874 4.320 -0.002 0.000 0.317 28 A C 0.486 178.063 177.584 -0.012 0.000 1.220 28 A CA -0.501 51.524 52.037 -0.020 0.000 0.835 28 A CB 1.049 20.037 19.000 -0.019 0.000 1.180 28 A HN 0.021 nan 8.150 nan 0.000 0.500 29 D N 0.821 121.214 120.400 -0.010 0.000 2.178 29 D HA -0.022 4.617 4.640 -0.002 0.000 0.202 29 D C -0.022 176.281 176.300 0.004 0.000 0.974 29 D CA 1.617 55.617 54.000 -0.001 0.000 0.841 29 D CB 0.294 41.096 40.800 0.003 0.000 0.953 29 D HN 0.606 nan 8.370 nan 0.000 0.478 30 D N -1.025 119.377 120.400 0.003 0.000 2.423 30 D HA 0.279 4.918 4.640 -0.002 0.000 0.235 30 D C -0.446 175.858 176.300 0.008 0.000 1.011 30 D CA -0.351 53.656 54.000 0.011 0.000 0.963 30 D CB 1.706 42.516 40.800 0.017 0.000 1.349 30 D HN -0.278 nan 8.370 nan 0.000 0.508 31 T N 0.546 115.109 114.554 0.015 0.000 2.767 31 T HA 0.472 4.821 4.350 -0.002 0.000 0.288 31 T C -0.249 174.460 174.700 0.015 0.000 0.963 31 T CA -0.463 61.644 62.100 0.012 0.000 1.019 31 T CB 0.880 69.757 68.868 0.015 0.000 0.923 31 T HN 0.029 nan 8.240 nan 0.000 0.468 32 V N 5.562 125.479 119.914 0.005 0.000 2.482 32 V HA 0.486 4.605 4.120 -0.002 0.000 0.295 32 V C -0.402 175.690 176.094 -0.004 0.000 1.026 32 V CA -0.848 61.455 62.300 0.004 0.000 0.856 32 V CB 1.410 33.231 31.823 -0.004 0.000 1.001 32 V HN 0.728 nan 8.190 nan 0.000 0.424 33 L N 2.938 124.157 121.223 -0.005 0.000 2.330 33 L HA 0.596 4.935 4.340 -0.002 0.000 0.271 33 L C 0.456 177.312 176.870 -0.023 0.000 1.013 33 L CA -0.818 54.012 54.840 -0.017 0.000 0.816 33 L CB 2.052 44.094 42.059 -0.027 0.000 1.287 33 L HN 0.591 nan 8.230 nan 0.000 0.435 34 E N 1.215 121.399 120.200 -0.026 0.000 2.436 34 E HA -0.026 4.323 4.350 -0.002 0.000 0.262 34 E C -0.317 176.261 176.600 -0.038 0.000 1.063 34 E CA -0.244 56.140 56.400 -0.028 0.000 0.944 34 E CB 0.419 30.104 29.700 -0.025 0.000 0.950 34 E HN 0.297 nan 8.360 nan 0.000 0.444 35 E N 2.253 122.431 120.200 -0.038 0.000 2.765 35 E HA -0.093 4.256 4.350 -0.002 0.000 0.256 35 E C -0.294 176.272 176.600 -0.055 0.000 0.935 35 E CA 0.996 57.367 56.400 -0.049 0.000 0.954 35 E CB 0.054 29.728 29.700 -0.044 0.000 0.908 35 E HN 0.398 nan 8.360 nan 0.000 0.500 36 M N 1.548 121.103 119.600 -0.075 0.000 2.520 36 M HA 0.389 4.868 4.480 -0.002 0.000 0.280 36 M C -0.610 175.624 176.300 -0.110 0.000 1.232 36 M CA -0.986 54.263 55.300 -0.085 0.000 0.892 36 M CB 1.594 34.139 32.600 -0.093 0.000 1.728 36 M HN -0.090 nan 8.290 nan 0.000 0.475 37 N N 2.492 121.139 118.700 -0.089 0.000 3.229 37 N HA 0.456 5.195 4.740 -0.002 0.000 0.275 37 N C -1.433 174.021 175.510 -0.093 0.000 1.225 37 N CA -0.167 52.841 53.050 -0.070 0.000 1.119 37 N CB -0.081 38.389 38.487 -0.028 0.000 1.392 37 N HN 0.718 nan 8.380 nan 0.000 0.520 38 L N 2.222 123.315 121.223 -0.218 0.000 2.439 38 L HA 0.340 4.679 4.340 -0.002 0.000 0.269 38 L C -1.384 175.444 176.870 -0.069 0.000 1.179 38 L CA -1.325 53.344 54.840 -0.285 0.000 0.828 38 L CB 0.324 41.940 42.059 -0.738 0.000 1.106 38 L HN 0.286 nan 8.230 nan 0.000 0.467 39 P HA 0.405 nan 4.420 nan 0.000 0.276 39 P C -0.137 177.300 177.300 0.229 0.000 1.252 39 P CA 0.040 63.208 63.100 0.113 0.000 0.802 39 P CB 1.258 32.996 31.700 0.062 0.000 1.035 40 G N -1.675 107.277 108.800 0.254 0.000 2.541 40 G HA2 0.339 4.298 3.960 -0.002 0.000 0.686 40 G HA3 0.339 4.298 3.960 -0.002 0.000 0.686 40 G C -0.544 174.535 174.900 0.298 0.000 1.286 40 G CA -0.301 44.953 45.100 0.255 0.000 0.894 40 G HN 0.654 nan 8.290 nan 0.000 0.575 41 K N -0.060 120.433 120.400 0.155 0.000 2.295 41 K HA 0.697 5.016 4.320 -0.002 0.000 0.270 41 K C 0.460 177.061 176.600 0.003 0.000 1.011 41 K CA 0.801 57.094 56.287 0.010 0.000 0.953 41 K CB 0.546 33.010 32.500 -0.059 0.000 0.956 41 K HN 1.919 nan 8.250 nan 0.000 0.477 42 W N -2.219 118.930 121.300 -0.252 0.000 3.047 42 W HA 0.749 5.409 4.660 -0.001 0.000 0.341 42 W C -0.506 175.868 176.519 -0.242 0.000 1.225 42 W CA -0.660 56.422 57.345 -0.439 0.000 1.150 42 W CB 0.499 29.393 29.460 -0.942 0.000 1.470 42 W HN 0.855 nan 8.180 nan 0.000 0.578 43 K N 1.931 122.380 120.400 0.081 0.000 2.375 43 K HA 0.707 5.026 4.320 -0.002 0.000 0.249 43 K C -2.993 173.774 176.600 0.278 0.000 0.942 43 K CA -1.628 54.668 56.287 0.015 0.000 0.806 43 K CB 1.300 33.791 32.500 -0.015 0.000 1.227 43 K HN 0.360 nan 8.250 nan 0.000 0.430 44 P HA 0.381 nan 4.420 nan 0.000 0.279 44 P C -1.090 176.295 177.300 0.142 0.000 1.239 44 P CA -0.200 63.065 63.100 0.276 0.000 0.789 44 P CB 1.041 32.873 31.700 0.220 0.000 0.933 45 K N 2.215 122.691 120.400 0.126 0.000 2.532 45 K HA 0.525 4.844 4.320 -0.002 0.000 0.265 45 K C -1.035 175.629 176.600 0.106 0.000 0.948 45 K CA -0.793 55.553 56.287 0.098 0.000 0.842 45 K CB 1.584 34.139 32.500 0.091 0.000 1.392 45 K HN 0.307 nan 8.250 nan 0.000 0.436 46 M N 4.807 124.481 119.600 0.124 0.000 2.268 46 M HA 0.447 4.926 4.480 -0.002 0.000 0.344 46 M C -0.250 176.221 176.300 0.285 0.000 1.106 46 M CA -0.729 54.691 55.300 0.201 0.000 1.010 46 M CB 0.797 33.497 32.600 0.167 0.000 1.649 46 M HN 0.596 nan 8.290 nan 0.000 0.443 47 I N -0.553 120.170 120.570 0.254 0.000 2.689 47 I HA 0.966 5.135 4.170 -0.002 0.000 0.299 47 I C -0.143 175.838 176.117 -0.226 0.000 1.059 47 I CA -0.850 60.508 61.300 0.095 0.000 1.055 47 I CB 2.378 40.389 38.000 0.017 0.000 1.243 47 I HN 0.639 nan 8.210 nan 0.000 0.425 48 G N 2.534 110.914 108.800 -0.701 0.000 2.461 48 G HA2 0.724 4.683 3.960 -0.002 0.000 0.323 48 G HA3 0.724 4.683 3.960 -0.002 0.000 0.323 48 G C -0.581 173.968 174.900 -0.585 0.000 1.229 48 G CA -0.599 43.681 45.100 -1.366 0.000 0.941 48 G HN 1.072 nan 8.290 nan 0.000 0.477 49 G N 0.100 108.645 108.800 -0.425 0.000 3.251 49 G HA2 0.549 4.508 3.960 -0.002 0.000 0.248 49 G HA3 0.549 4.508 3.960 -0.002 0.000 0.248 49 G C -0.425 174.370 174.900 -0.174 0.000 1.320 49 G CA -1.065 43.898 45.100 -0.228 0.000 0.982 49 G HN 0.686 nan 8.290 nan 0.000 0.575 50 I N 1.143 121.651 120.570 -0.104 0.000 2.683 50 I HA 0.279 4.448 4.170 -0.002 0.000 0.286 50 I C 1.532 177.615 176.117 -0.057 0.000 1.175 50 I CA 1.999 63.259 61.300 -0.067 0.000 1.429 50 I CB 0.923 38.895 38.000 -0.046 0.000 1.371 50 I HN 1.004 nan 8.210 nan 0.000 0.569 51 G N 3.722 112.502 108.800 -0.035 0.000 2.279 51 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.223 51 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.223 51 G C 0.437 175.339 174.900 0.004 0.000 1.015 51 G CA -0.161 44.930 45.100 -0.014 0.000 0.621 51 G HN 1.476 nan 8.290 nan 0.000 0.506 52 G N -1.218 107.566 108.800 -0.026 0.000 2.278 52 G HA2 0.465 4.424 3.960 -0.002 0.000 0.265 52 G HA3 0.465 4.424 3.960 -0.002 0.000 0.265 52 G C -1.008 173.858 174.900 -0.057 0.000 1.329 52 G CA -0.149 44.984 45.100 0.055 0.000 1.017 52 G HN 1.005 nan 8.290 nan 0.000 0.472 53 F N 0.902 120.855 119.950 0.004 0.000 2.458 53 F HA 0.797 5.323 4.527 -0.002 0.000 0.330 53 F C 0.975 176.778 175.800 0.005 0.000 1.082 53 F CA -0.519 57.484 58.000 0.005 0.000 0.995 53 F CB 1.834 40.839 39.000 0.007 0.000 1.170 53 F HN 0.610 nan 8.300 nan 0.000 0.478 54 I N -1.092 119.569 120.570 0.150 0.000 2.740 54 I HA 0.836 5.005 4.170 -0.002 0.000 0.303 54 I C -0.571 175.610 176.117 0.108 0.000 1.044 54 I CA -1.224 60.135 61.300 0.097 0.000 1.064 54 I CB 1.492 39.514 38.000 0.037 0.000 1.249 54 I HN 0.507 nan 8.210 nan 0.000 0.433 55 K N 4.163 124.608 120.400 0.075 0.000 2.234 55 K HA 0.730 5.049 4.320 -0.002 0.000 0.282 55 K C -0.508 176.112 176.600 0.033 0.000 1.039 55 K CA -0.080 56.246 56.287 0.065 0.000 0.928 55 K CB 0.877 33.410 32.500 0.055 0.000 1.039 55 K HN 0.972 nan 8.250 nan 0.000 0.470 56 V N -2.937 116.998 119.914 0.036 0.000 3.141 56 V HA 0.978 5.097 4.120 -0.002 0.000 0.312 56 V C -0.003 176.080 176.094 -0.018 0.000 1.157 56 V CA -0.986 61.315 62.300 0.000 0.000 1.041 56 V CB 1.520 33.357 31.823 0.023 0.000 1.071 56 V HN 1.241 nan 8.190 nan 0.000 0.441 57 R N 1.037 121.475 120.500 -0.104 0.000 2.294 57 R HA 0.736 5.075 4.340 -0.002 0.000 0.319 57 R C -0.267 176.013 176.300 -0.033 0.000 0.984 57 R CA -0.381 55.602 56.100 -0.195 0.000 0.861 57 R CB 1.024 30.884 30.300 -0.734 0.000 1.104 57 R HN 1.034 nan 8.270 nan 0.000 0.451 58 Q N 2.259 122.083 119.800 0.041 0.000 2.331 58 Q HA 0.404 4.743 4.340 -0.002 0.000 0.257 58 Q C -1.413 174.577 176.000 -0.018 0.000 0.957 58 Q CA -0.379 55.463 55.803 0.065 0.000 0.923 58 Q CB 0.707 29.493 28.738 0.080 0.000 1.212 58 Q HN 0.716 nan 8.270 nan 0.000 0.443 59 Y N 2.280 122.650 120.300 0.117 0.000 2.360 59 Y HA 0.323 4.873 4.550 -0.001 0.000 0.337 59 Y C -0.220 175.726 175.900 0.076 0.000 1.039 59 Y CA -0.739 57.430 58.100 0.115 0.000 1.109 59 Y CB 1.524 40.033 38.460 0.081 0.000 1.201 59 Y HN 0.601 nan 8.280 nan 0.000 0.458 60 D N 2.267 122.789 120.400 0.204 0.000 2.217 60 D HA 0.177 4.816 4.640 -0.002 0.000 0.248 60 D C -0.379 175.991 176.300 0.116 0.000 1.008 60 D CA -0.285 53.792 54.000 0.128 0.000 0.914 60 D CB 1.157 42.007 40.800 0.084 0.000 1.182 60 D HN 0.442 nan 8.370 nan 0.000 0.451 61 Q N 0.338 120.187 119.800 0.081 0.000 2.452 61 Q HA -0.163 4.176 4.340 -0.002 0.000 0.318 61 Q C -0.664 175.372 176.000 0.060 0.000 1.386 61 Q CA 0.638 56.478 55.803 0.062 0.000 0.872 61 Q CB -1.068 27.702 28.738 0.053 0.000 1.151 61 Q HN 0.403 nan 8.270 nan 0.000 0.417 62 I N 1.504 122.110 120.570 0.059 0.000 2.315 62 I HA 0.280 4.449 4.170 -0.002 0.000 0.291 62 I C -1.878 174.252 176.117 0.022 0.000 1.006 62 I CA -2.450 58.871 61.300 0.035 0.000 1.265 62 I CB 0.948 38.961 38.000 0.022 0.000 1.387 62 I HN -0.099 nan 8.210 nan 0.000 0.475 63 P HA 0.240 nan 4.420 nan 0.000 0.276 63 P C -0.691 176.612 177.300 0.006 0.000 1.235 63 P CA -0.137 62.970 63.100 0.012 0.000 0.772 63 P CB 0.890 32.596 31.700 0.010 0.000 0.871 64 V N 3.171 123.092 119.914 0.012 0.000 2.577 64 V HA 0.318 4.436 4.120 -0.002 0.000 0.303 64 V C 0.071 176.177 176.094 0.020 0.000 1.042 64 V CA -0.650 61.656 62.300 0.010 0.000 0.872 64 V CB 1.890 33.719 31.823 0.010 0.000 0.998 64 V HN 0.477 nan 8.190 nan 0.000 0.423 65 E N 4.179 124.390 120.200 0.019 0.000 2.156 65 E HA 0.605 4.954 4.350 -0.002 0.000 0.279 65 E C -1.301 175.324 176.600 0.041 0.000 0.965 65 E CA -0.545 55.874 56.400 0.032 0.000 0.789 65 E CB 1.247 30.958 29.700 0.018 0.000 1.098 65 E HN 0.641 nan 8.360 nan 0.000 0.397 66 I N 4.368 124.981 120.570 0.071 0.000 2.382 66 I HA 0.170 4.339 4.170 -0.002 0.000 0.285 66 I C -0.137 176.062 176.117 0.136 0.000 1.007 66 I CA -0.774 60.569 61.300 0.071 0.000 1.142 66 I CB 1.243 39.270 38.000 0.045 0.000 1.289 66 I HN 0.718 nan 8.210 nan 0.000 0.453 67 C N 5.424 124.788 119.300 0.107 0.000 4.114 67 C HA -0.156 4.302 4.460 -0.002 0.000 0.300 67 C C 1.589 176.679 174.990 0.167 0.000 1.423 67 C CA 0.663 59.765 59.018 0.139 0.000 2.034 67 C CB -2.608 25.229 27.740 0.161 0.000 1.299 67 C HN 1.329 nan 8.230 nan 0.000 0.727 68 G N -0.474 108.362 108.800 0.061 0.000 2.160 68 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.251 68 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.251 68 G C -0.387 174.395 174.900 -0.197 0.000 1.008 68 G CA 0.775 45.839 45.100 -0.060 0.000 0.724 68 G HN 0.973 nan 8.290 nan 0.000 0.514 69 H N -0.196 118.875 119.070 0.002 0.000 2.505 69 H HA 0.567 5.121 4.556 -0.002 0.000 0.338 69 H C 0.251 175.580 175.328 0.002 0.000 1.057 69 H CA -0.603 55.446 56.048 0.002 0.000 1.202 69 H CB 1.188 30.952 29.762 0.003 0.000 1.466 69 H HN 0.219 nan 8.280 nan 0.000 0.499 70 K N 1.954 122.409 120.400 0.091 0.000 2.249 70 K HA 0.719 5.038 4.320 -0.002 0.000 0.280 70 K C -0.559 176.076 176.600 0.057 0.000 1.033 70 K CA -0.550 55.769 56.287 0.054 0.000 0.946 70 K CB 1.296 33.812 32.500 0.027 0.000 1.005 70 K HN 0.646 nan 8.250 nan 0.000 0.469 71 A N 3.052 125.897 122.820 0.042 0.000 2.566 71 A HA 0.788 5.106 4.320 -0.002 0.000 0.292 71 A C -1.525 176.075 177.584 0.027 0.000 1.112 71 A CA -0.781 51.277 52.037 0.034 0.000 0.707 71 A CB 1.278 20.297 19.000 0.032 0.000 1.302 71 A HN 0.764 nan 8.150 nan 0.000 0.409 72 I N 0.330 120.916 120.570 0.026 0.000 2.649 72 I HA 0.678 4.847 4.170 -0.002 0.000 0.289 72 I C -0.127 176.007 176.117 0.029 0.000 1.222 72 I CA 0.369 61.684 61.300 0.026 0.000 1.046 72 I CB 1.893 39.908 38.000 0.025 0.000 1.272 72 I HN 1.307 nan 8.210 nan 0.000 0.425 73 G N 3.684 112.505 108.800 0.035 0.000 2.428 73 G HA2 0.266 4.225 3.960 -0.002 0.000 0.305 73 G HA3 0.266 4.225 3.960 -0.002 0.000 0.305 73 G C -1.334 173.598 174.900 0.054 0.000 1.260 73 G CA -0.530 44.594 45.100 0.040 0.000 0.853 73 G HN 0.425 nan 8.290 nan 0.000 0.480 74 T N 0.761 115.349 114.554 0.056 0.000 2.851 74 T HA 0.493 4.842 4.350 -0.002 0.000 0.298 74 T C 0.328 175.074 174.700 0.076 0.000 0.977 74 T CA 0.308 62.453 62.100 0.076 0.000 1.126 74 T CB 0.843 69.750 68.868 0.066 0.000 0.916 74 T HN 1.495 nan 8.240 nan 0.000 0.529 75 V N 2.533 122.512 119.914 0.108 0.000 2.656 75 V HA 0.698 4.817 4.120 -0.002 0.000 0.307 75 V C -0.730 175.450 176.094 0.142 0.000 1.051 75 V CA -1.188 61.168 62.300 0.093 0.000 0.893 75 V CB 1.411 33.267 31.823 0.055 0.000 0.999 75 V HN 0.739 nan 8.190 nan 0.000 0.426 76 L N 4.422 125.703 121.223 0.097 0.000 2.309 76 L HA 0.778 5.117 4.340 -0.002 0.000 0.282 76 L C -0.588 176.326 176.870 0.074 0.000 1.036 76 L CA -0.848 54.050 54.840 0.098 0.000 0.806 76 L CB 1.918 44.013 42.059 0.059 0.000 1.220 76 L HN 0.526 nan 8.230 nan 0.000 0.429 77 V N 1.736 121.698 119.914 0.080 0.000 2.531 77 V HA 0.935 5.054 4.120 -0.002 0.000 0.301 77 V C 0.263 176.346 176.094 -0.018 0.000 1.034 77 V CA -0.229 62.088 62.300 0.027 0.000 0.865 77 V CB 1.520 33.371 31.823 0.047 0.000 0.995 77 V HN 1.009 nan 8.190 nan 0.000 0.424 78 G N 4.930 113.715 108.800 -0.026 0.000 2.428 78 G HA2 0.475 4.434 3.960 -0.002 0.000 0.304 78 G HA3 0.475 4.434 3.960 -0.002 0.000 0.304 78 G C -3.203 171.682 174.900 -0.025 0.000 1.303 78 G CA -0.580 44.500 45.100 -0.032 0.000 0.825 78 G HN 0.401 nan 8.290 nan 0.000 0.484 79 P HA 0.217 nan 4.420 nan 0.000 0.230 79 P C -0.063 177.229 177.300 -0.014 0.000 1.791 79 P CA 0.353 63.443 63.100 -0.016 0.000 1.020 79 P CB 0.147 31.841 31.700 -0.010 0.000 1.977 80 T N 2.284 116.828 114.554 -0.016 0.000 2.867 80 T HA 0.391 4.740 4.350 -0.002 0.000 0.282 80 T C -1.276 173.414 174.700 -0.016 0.000 1.000 80 T CA -2.208 59.882 62.100 -0.017 0.000 1.042 80 T CB 0.997 69.855 68.868 -0.018 0.000 0.973 80 T HN 0.052 nan 8.240 nan 0.000 0.465 81 P HA 0.149 nan 4.420 nan 0.000 0.229 81 P C 0.121 177.414 177.300 -0.013 0.000 1.160 81 P CA 0.326 63.418 63.100 -0.013 0.000 0.777 81 P CB 0.265 31.958 31.700 -0.012 0.000 0.814 82 V N 0.128 120.034 119.914 -0.014 0.000 2.888 82 V HA 0.374 4.492 4.120 -0.002 0.000 0.309 82 V C -1.329 174.756 176.094 -0.014 0.000 1.114 82 V CA -1.127 61.166 62.300 -0.013 0.000 0.940 82 V CB 2.244 34.059 31.823 -0.012 0.000 1.021 82 V HN -0.158 nan 8.190 nan 0.000 0.426 83 N N 5.203 123.895 118.700 -0.013 0.000 2.497 83 N HA 0.447 5.186 4.740 -0.002 0.000 0.268 83 N C -0.780 174.723 175.510 -0.011 0.000 1.171 83 N CA 0.277 53.319 53.050 -0.013 0.000 0.948 83 N CB 1.241 39.720 38.487 -0.013 0.000 1.069 83 N HN 0.596 nan 8.380 nan 0.000 0.460 84 I N 3.277 123.840 120.570 -0.011 0.000 2.410 84 I HA 0.269 4.437 4.170 -0.002 0.000 0.286 84 I C -0.292 175.821 176.117 -0.007 0.000 1.009 84 I CA -0.687 60.606 61.300 -0.011 0.000 1.111 84 I CB 1.618 39.609 38.000 -0.014 0.000 1.262 84 I HN 0.171 nan 8.210 nan 0.000 0.443 85 I N 5.655 126.221 120.570 -0.007 0.000 2.312 85 I HA 0.351 4.520 4.170 -0.002 0.000 0.291 85 I C 0.910 177.023 176.117 -0.006 0.000 1.031 85 I CA 0.141 61.439 61.300 -0.005 0.000 1.293 85 I CB 0.570 38.567 38.000 -0.004 0.000 1.403 85 I HN 0.606 nan 8.210 nan 0.000 0.484 86 G N 5.867 114.665 108.800 -0.003 0.000 2.568 86 G HA2 0.388 4.347 3.960 -0.002 0.000 0.293 86 G HA3 0.388 4.347 3.960 -0.002 0.000 0.293 86 G C 0.844 175.742 174.900 -0.003 0.000 1.347 86 G CA -0.527 44.571 45.100 -0.004 0.000 1.039 86 G HN 0.563 nan 8.290 nan 0.000 0.523 87 R N 0.105 120.604 120.500 -0.002 0.000 2.148 87 R HA -0.110 4.229 4.340 -0.002 0.000 0.227 87 R C 2.380 178.682 176.300 0.002 0.000 1.103 87 R CA 1.264 57.363 56.100 -0.001 0.000 0.983 87 R CB -0.128 30.172 30.300 -0.001 0.000 0.874 87 R HN 0.688 nan 8.270 nan 0.000 0.451 88 N N 0.882 119.586 118.700 0.007 0.000 2.205 88 N HA -0.182 4.557 4.740 -0.002 0.000 0.186 88 N C 1.323 176.840 175.510 0.011 0.000 1.015 88 N CA 1.423 54.479 53.050 0.011 0.000 0.862 88 N CB -0.081 38.416 38.487 0.018 0.000 0.986 88 N HN 0.147 nan 8.380 nan 0.000 0.429 89 L N 0.405 121.633 121.223 0.008 0.000 2.357 89 L HA 0.294 4.633 4.340 -0.002 0.000 0.211 89 L C 2.499 179.368 176.870 -0.001 0.000 1.075 89 L CA 0.337 55.181 54.840 0.007 0.000 0.830 89 L CB -0.865 41.200 42.059 0.009 0.000 0.996 89 L HN 0.047 nan 8.230 nan 0.000 0.467 90 L N -0.348 120.871 121.223 -0.008 0.000 2.079 90 L HA -0.227 4.112 4.340 -0.002 0.000 0.210 90 L C 2.510 179.368 176.870 -0.020 0.000 1.081 90 L CA 1.822 56.650 54.840 -0.019 0.000 0.752 90 L CB -1.041 41.007 42.059 -0.019 0.000 0.896 90 L HN 0.440 nan 8.230 nan 0.000 0.433 91 T N -3.382 111.166 114.554 -0.010 0.000 2.788 91 T HA -0.240 4.109 4.350 -0.002 0.000 0.268 91 T C 1.734 176.430 174.700 -0.006 0.000 1.044 91 T CA 1.049 63.144 62.100 -0.008 0.000 1.139 91 T CB -0.314 68.553 68.868 -0.002 0.000 0.867 91 T HN 0.400 nan 8.240 nan 0.000 0.454 92 Q N 0.924 120.723 119.800 -0.001 0.000 2.291 92 Q HA 0.117 4.456 4.340 -0.002 0.000 0.205 92 Q C 2.227 178.232 176.000 0.008 0.000 0.970 92 Q CA 1.177 56.985 55.803 0.008 0.000 0.876 92 Q CB -0.413 28.334 28.738 0.016 0.000 0.935 92 Q HN 0.859 nan 8.270 nan 0.000 0.455 93 I N -4.460 116.100 120.570 -0.016 0.000 3.928 93 I HA 0.406 4.575 4.170 -0.002 0.000 0.335 93 I C 0.688 176.756 176.117 -0.083 0.000 1.325 93 I CA 0.291 61.560 61.300 -0.050 0.000 1.107 93 I CB 0.167 38.098 38.000 -0.116 0.000 1.014 93 I HN 0.093 nan 8.210 nan 0.000 0.400 94 G N 1.616 110.389 108.800 -0.045 0.000 2.225 94 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.264 94 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.264 94 G C 0.136 175.005 174.900 -0.052 0.000 1.060 94 G CA -0.012 45.065 45.100 -0.039 0.000 0.833 94 G HN 0.527 nan 8.290 nan 0.000 0.498 95 C N 1.184 120.451 119.300 -0.055 0.000 2.637 95 C HA 0.713 5.172 4.460 -0.002 0.000 0.418 95 C C 1.191 176.163 174.990 -0.029 0.000 1.319 95 C CA 0.711 59.699 59.018 -0.050 0.000 1.949 95 C CB -0.089 27.623 27.740 -0.047 0.000 2.639 95 C HN 0.957 nan 8.230 nan 0.000 0.594 96 T N 1.936 116.475 114.554 -0.024 0.000 2.906 96 T HA 0.670 5.019 4.350 -0.002 0.000 0.295 96 T C -0.920 173.781 174.700 0.002 0.000 1.075 96 T CA -0.785 61.308 62.100 -0.012 0.000 1.005 96 T CB 0.824 69.682 68.868 -0.017 0.000 1.136 96 T HN 0.446 nan 8.240 nan 0.000 0.498 97 L N 1.968 123.205 121.223 0.022 0.000 2.307 97 L HA 0.576 4.915 4.340 -0.002 0.000 0.282 97 L C -0.462 176.452 176.870 0.073 0.000 1.051 97 L CA -0.809 54.069 54.840 0.064 0.000 0.804 97 L CB 1.089 43.212 42.059 0.106 0.000 1.197 97 L HN 0.733 nan 8.230 nan 0.000 0.431 98 N N 3.207 121.969 118.700 0.103 0.000 2.352 98 N HA 0.706 5.445 4.740 -0.002 0.000 0.291 98 N C -1.175 174.443 175.510 0.180 0.000 1.040 98 N CA -0.465 52.615 53.050 0.050 0.000 0.864 98 N CB 1.917 40.408 38.487 0.008 0.000 1.440 98 N HN 0.398 nan 8.380 nan 0.000 0.483 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574