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 1ajv_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK 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 63.117 63.100 0.029 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 Q N 0.926 120.738 119.800 0.020 0.000 2.347 2 Q HA 0.613 4.955 4.340 0.003 0.000 0.262 2 Q C -1.003 175.009 176.000 0.021 0.000 0.980 2 Q CA -0.562 55.251 55.803 0.017 0.000 0.867 2 Q CB 0.635 29.387 28.738 0.024 0.000 1.242 2 Q HN 0.357 nan 8.270 nan 0.000 0.453 3 I N 4.187 124.764 120.570 0.010 0.000 2.339 3 I HA 0.248 4.420 4.170 0.003 0.000 0.290 3 I C 0.515 176.634 176.117 0.004 0.000 0.994 3 I CA -0.727 60.580 61.300 0.013 0.000 1.191 3 I CB 1.618 39.618 38.000 0.001 0.000 1.343 3 I HN 0.662 nan 8.210 nan 0.000 0.458 4 T N 3.765 118.335 114.554 0.027 0.000 2.882 4 T HA 0.450 4.802 4.350 0.003 0.000 0.287 4 T C 0.455 175.127 174.700 -0.046 0.000 1.014 4 T CA -0.637 61.457 62.100 -0.011 0.000 1.049 4 T CB 1.332 70.265 68.868 0.108 0.000 1.001 4 T HN 0.477 nan 8.240 nan 0.000 0.525 5 L N 0.607 121.716 121.223 -0.191 0.000 2.872 5 L HA 0.318 4.660 4.340 0.003 0.000 0.245 5 L C 1.184 177.977 176.870 -0.129 0.000 1.211 5 L CA -0.559 54.187 54.840 -0.157 0.000 1.013 5 L CB -0.342 41.603 42.059 -0.189 0.000 1.326 5 L HN 0.780 nan 8.230 nan 0.000 0.525 6 W N 0.571 121.864 121.300 -0.010 0.000 2.374 6 W HA -0.093 4.569 4.660 0.003 0.000 0.288 6 W C 1.075 177.587 176.519 -0.011 0.000 1.218 6 W CA 0.122 57.461 57.345 -0.010 0.000 1.245 6 W CB 0.130 29.586 29.460 -0.007 0.000 1.126 6 W HN 0.202 nan 8.180 nan 0.000 0.545 7 Q N -1.062 118.867 119.800 0.215 0.000 2.496 7 Q HA 0.371 4.713 4.340 0.003 0.000 0.286 7 Q C -0.338 175.699 176.000 0.061 0.000 1.103 7 Q CA -0.972 54.902 55.803 0.118 0.000 0.813 7 Q CB 1.038 29.838 28.738 0.103 0.000 1.444 7 Q HN -0.146 nan 8.270 nan 0.000 0.443 8 R N 2.100 122.623 120.500 0.038 0.000 2.538 8 R HA 0.087 4.429 4.340 0.003 0.000 0.282 8 R C -1.904 174.405 176.300 0.014 0.000 1.009 8 R CA -0.896 55.214 56.100 0.016 0.000 1.063 8 R CB -0.008 30.298 30.300 0.011 0.000 0.945 8 R HN 0.377 nan 8.270 nan 0.000 0.414 9 P HA 0.083 nan 4.420 nan 0.000 0.247 9 P C -0.775 176.525 177.300 -0.001 0.000 1.756 9 P CA 0.141 63.241 63.100 0.001 0.000 1.117 9 P CB 0.164 31.857 31.700 -0.011 0.000 1.869 10 L N 3.516 124.742 121.223 0.005 0.000 2.312 10 L HA 0.512 4.854 4.340 0.003 0.000 0.281 10 L C 0.838 177.711 176.870 0.005 0.000 1.070 10 L CA -0.870 53.972 54.840 0.003 0.000 0.805 10 L CB 1.581 43.643 42.059 0.005 0.000 1.174 10 L HN 0.134 nan 8.230 nan 0.000 0.434 11 V N -0.800 119.115 119.914 0.002 0.000 3.102 11 V HA 0.619 4.740 4.120 0.003 0.000 0.312 11 V C -0.154 175.944 176.094 0.006 0.000 1.135 11 V CA -0.655 61.648 62.300 0.005 0.000 1.022 11 V CB 1.877 33.701 31.823 0.001 0.000 1.056 11 V HN 0.640 nan 8.190 nan 0.000 0.436 12 T N 4.179 118.740 114.554 0.012 0.000 2.771 12 T HA 0.700 5.052 4.350 0.003 0.000 0.291 12 T C -0.019 174.689 174.700 0.013 0.000 0.954 12 T CA 0.013 62.119 62.100 0.010 0.000 1.045 12 T CB 0.558 69.433 68.868 0.012 0.000 0.917 12 T HN 0.903 nan 8.240 nan 0.000 0.484 13 I N -0.094 120.481 120.570 0.007 0.000 2.910 13 I HA 0.798 4.970 4.170 0.003 0.000 0.310 13 I C -0.553 175.566 176.117 0.004 0.000 1.043 13 I CA -1.286 60.019 61.300 0.008 0.000 1.053 13 I CB 2.068 40.069 38.000 0.003 0.000 1.242 13 I HN 0.366 nan 8.210 nan 0.000 0.452 14 K N 4.637 125.040 120.400 0.004 0.000 2.507 14 K HA 0.701 5.023 4.320 0.003 0.000 0.252 14 K C -1.870 174.726 176.600 -0.008 0.000 0.943 14 K CA -0.643 55.643 56.287 -0.002 0.000 0.808 14 K CB 2.143 34.644 32.500 0.002 0.000 1.142 14 K HN 0.845 nan 8.250 nan 0.000 0.426 15 I N 2.248 122.807 120.570 -0.018 0.000 2.752 15 I HA 0.384 4.555 4.170 0.003 0.000 0.295 15 I C 0.401 176.496 176.117 -0.038 0.000 1.219 15 I CA -0.078 61.205 61.300 -0.028 0.000 1.030 15 I CB 1.982 39.961 38.000 -0.036 0.000 1.259 15 I HN 0.859 nan 8.210 nan 0.000 0.423 16 G N 4.477 113.250 108.800 -0.045 0.000 2.361 16 G HA2 -0.149 3.813 3.960 0.003 0.000 0.294 16 G HA3 -0.149 3.813 3.960 0.003 0.000 0.294 16 G C 1.104 175.984 174.900 -0.033 0.000 1.004 16 G CA 0.885 45.956 45.100 -0.049 0.000 0.870 16 G HN 2.152 nan 8.290 nan 0.000 0.510 17 G N -2.085 106.700 108.800 -0.024 0.000 2.234 17 G HA2 -0.285 3.677 3.960 0.003 0.000 0.260 17 G HA3 -0.285 3.677 3.960 0.003 0.000 0.260 17 G C 0.361 175.251 174.900 -0.017 0.000 0.987 17 G CA 1.095 46.184 45.100 -0.017 0.000 0.625 17 G HN 1.197 nan 8.290 nan 0.000 0.532 18 Q N -0.059 119.728 119.800 -0.021 0.000 2.243 18 Q HA 0.696 5.038 4.340 0.003 0.000 0.252 18 Q C 0.102 176.092 176.000 -0.016 0.000 0.909 18 Q CA -0.509 55.282 55.803 -0.019 0.000 0.922 18 Q CB 1.760 30.483 28.738 -0.025 0.000 1.215 18 Q HN 0.359 nan 8.270 nan 0.000 0.427 19 L N 2.873 124.089 121.223 -0.011 0.000 2.276 19 L HA 0.430 4.772 4.340 0.003 0.000 0.286 19 L C -0.129 176.736 176.870 -0.009 0.000 1.061 19 L CA -0.169 54.666 54.840 -0.007 0.000 0.807 19 L CB 0.708 42.765 42.059 -0.004 0.000 1.177 19 L HN 0.491 nan 8.230 nan 0.000 0.429 20 K N 2.279 122.674 120.400 -0.008 0.000 2.395 20 K HA 0.484 4.806 4.320 0.003 0.000 0.245 20 K C -1.117 175.480 176.600 -0.005 0.000 1.017 20 K CA -0.869 55.413 56.287 -0.009 0.000 0.852 20 K CB 2.576 35.067 32.500 -0.014 0.000 1.311 20 K HN 0.406 nan 8.250 nan 0.000 0.452 21 E N 0.542 120.739 120.200 -0.005 0.000 2.179 21 E HA 0.590 4.942 4.350 0.003 0.000 0.275 21 E C -1.635 174.962 176.600 -0.005 0.000 0.945 21 E CA -0.648 55.750 56.400 -0.003 0.000 0.792 21 E CB 1.585 31.284 29.700 -0.002 0.000 1.125 21 E HN 0.613 nan 8.360 nan 0.000 0.397 22 A N 3.553 126.370 122.820 -0.005 0.000 2.556 22 A HA 0.528 4.850 4.320 0.003 0.000 0.294 22 A C -1.774 175.806 177.584 -0.007 0.000 1.091 22 A CA -0.757 51.276 52.037 -0.007 0.000 0.704 22 A CB 1.299 20.295 19.000 -0.008 0.000 1.300 22 A HN 0.540 nan 8.150 nan 0.000 0.406 23 L N 1.630 122.847 121.223 -0.010 0.000 2.275 23 L HA 0.527 4.869 4.340 0.003 0.000 0.288 23 L C -0.695 176.166 176.870 -0.015 0.000 1.046 23 L CA -0.237 54.596 54.840 -0.012 0.000 0.805 23 L CB 0.618 42.669 42.059 -0.013 0.000 1.193 23 L HN 0.584 nan 8.230 nan 0.000 0.426 24 L N 5.072 126.285 121.223 -0.017 0.000 2.369 24 L HA 0.253 4.595 4.340 0.003 0.000 0.279 24 L C -0.376 176.480 176.870 -0.022 0.000 1.108 24 L CA 0.010 54.837 54.840 -0.021 0.000 0.852 24 L CB 0.323 42.367 42.059 -0.025 0.000 1.169 24 L HN 0.611 nan 8.230 nan 0.000 0.452 25 D N 2.218 122.605 120.400 -0.022 0.000 2.446 25 D HA 0.100 4.742 4.640 0.003 0.000 0.251 25 D C 1.185 177.471 176.300 -0.023 0.000 1.137 25 D CA -0.381 53.605 54.000 -0.024 0.000 0.890 25 D CB 1.487 42.272 40.800 -0.024 0.000 1.071 25 D HN 0.594 nan 8.370 nan 0.000 0.528 26 T N -0.165 114.375 114.554 -0.024 0.000 3.007 26 T HA -0.005 4.346 4.350 0.003 0.000 0.270 26 T C 1.736 176.424 174.700 -0.019 0.000 1.107 26 T CA 0.834 62.923 62.100 -0.020 0.000 1.118 26 T CB 0.045 68.903 68.868 -0.018 0.000 0.889 26 T HN 0.301 nan 8.240 nan 0.000 0.506 27 G N 0.878 109.663 108.800 -0.025 0.000 2.712 27 G HA2 0.447 4.409 3.960 0.003 0.000 0.212 27 G HA3 0.447 4.409 3.960 0.003 0.000 0.212 27 G C 0.582 175.466 174.900 -0.026 0.000 1.142 27 G CA 0.049 45.133 45.100 -0.027 0.000 0.789 27 G HN 0.820 nan 8.290 nan 0.000 0.535 28 A N 0.681 123.487 122.820 -0.024 0.000 2.309 28 A HA 0.475 4.797 4.320 0.003 0.000 0.290 28 A C 0.795 178.371 177.584 -0.014 0.000 1.206 28 A CA -0.349 51.674 52.037 -0.023 0.000 0.850 28 A CB 0.565 19.551 19.000 -0.023 0.000 1.118 28 A HN 0.076 nan 8.150 nan 0.000 0.523 29 D N 0.977 121.370 120.400 -0.011 0.000 2.144 29 D HA -0.039 4.603 4.640 0.003 0.000 0.200 29 D C 0.178 176.481 176.300 0.004 0.000 0.978 29 D CA 1.467 55.467 54.000 -0.001 0.000 0.833 29 D CB 0.219 41.021 40.800 0.004 0.000 0.961 29 D HN 0.642 nan 8.370 nan 0.000 0.470 30 D N -0.547 119.855 120.400 0.003 0.000 2.449 30 D HA 0.280 4.922 4.640 0.003 0.000 0.250 30 D C -0.333 175.971 176.300 0.006 0.000 1.050 30 D CA -0.278 53.728 54.000 0.011 0.000 1.024 30 D CB 1.614 42.425 40.800 0.018 0.000 1.218 30 D HN -0.235 nan 8.370 nan 0.000 0.566 31 T N 0.511 115.073 114.554 0.014 0.000 2.771 31 T HA 0.411 4.763 4.350 0.003 0.000 0.281 31 T C -0.594 174.115 174.700 0.014 0.000 0.982 31 T CA -0.532 61.574 62.100 0.010 0.000 0.978 31 T CB 1.245 70.121 68.868 0.013 0.000 0.930 31 T HN 0.121 nan 8.240 nan 0.000 0.447 32 V N 6.322 126.239 119.914 0.004 0.000 2.577 32 V HA 0.674 4.796 4.120 0.003 0.000 0.303 32 V C -1.376 174.716 176.094 -0.004 0.000 1.042 32 V CA -0.749 61.553 62.300 0.004 0.000 0.872 32 V CB 1.115 32.937 31.823 -0.002 0.000 0.998 32 V HN 0.780 nan 8.190 nan 0.000 0.423 33 L N 5.587 126.808 121.223 -0.005 0.000 2.319 33 L HA 0.637 4.979 4.340 0.003 0.000 0.267 33 L C 0.348 177.205 176.870 -0.020 0.000 1.011 33 L CA -0.864 53.967 54.840 -0.015 0.000 0.818 33 L CB 2.008 44.054 42.059 -0.022 0.000 1.316 33 L HN 0.781 nan 8.230 nan 0.000 0.432 34 E N 0.952 121.138 120.200 -0.023 0.000 2.425 34 E HA 0.037 4.389 4.350 0.003 0.000 0.258 34 E C -0.720 175.860 176.600 -0.034 0.000 1.151 34 E CA -0.710 55.675 56.400 -0.026 0.000 0.958 34 E CB 0.562 30.249 29.700 -0.023 0.000 0.968 34 E HN 0.336 nan 8.360 nan 0.000 0.451 35 E N 1.559 121.737 120.200 -0.037 0.000 2.820 35 E HA -0.059 4.293 4.350 0.003 0.000 0.251 35 E C 0.090 176.661 176.600 -0.049 0.000 0.944 35 E CA 0.949 57.321 56.400 -0.046 0.000 0.955 35 E CB -0.037 29.637 29.700 -0.043 0.000 0.904 35 E HN 0.514 nan 8.360 nan 0.000 0.513 36 M N -0.383 119.179 119.600 -0.064 0.000 2.732 36 M HA 0.334 4.816 4.480 0.003 0.000 0.272 36 M C -0.748 175.494 176.300 -0.097 0.000 1.203 36 M CA -0.861 54.395 55.300 -0.073 0.000 0.841 36 M CB 1.932 34.484 32.600 -0.081 0.000 1.685 36 M HN 0.068 nan 8.290 nan 0.000 0.492 37 S N 1.462 117.108 115.700 -0.089 0.000 2.475 37 S HA 0.753 5.225 4.470 0.003 0.000 0.281 37 S C -0.981 173.511 174.600 -0.179 0.000 1.198 37 S CA -0.592 57.554 58.200 -0.090 0.000 1.063 37 S CB 0.171 63.349 63.200 -0.037 0.000 0.972 37 S HN 0.583 nan 8.310 nan 0.000 0.486 38 L N 6.363 127.394 121.223 -0.319 0.000 2.370 38 L HA 0.629 4.970 4.340 0.003 0.000 0.266 38 L C -2.011 174.719 176.870 -0.232 0.000 1.002 38 L CA -2.139 52.399 54.840 -0.503 0.000 0.818 38 L CB 2.442 43.770 42.059 -1.217 0.000 1.325 38 L HN 0.527 nan 8.230 nan 0.000 0.418 39 P HA 0.514 nan 4.420 nan 0.000 0.281 39 P C -0.233 177.198 177.300 0.219 0.000 1.249 39 P CA 0.084 63.233 63.100 0.082 0.000 0.810 39 P CB 1.796 33.520 31.700 0.040 0.000 1.008 40 G N 0.458 109.406 108.800 0.248 0.000 2.525 40 G HA2 -0.096 3.866 3.960 0.003 0.000 0.685 40 G HA3 -0.096 3.866 3.960 0.003 0.000 0.685 40 G C -0.953 174.119 174.900 0.286 0.000 1.290 40 G CA -0.882 44.368 45.100 0.249 0.000 0.915 40 G HN 0.723 nan 8.290 nan 0.000 0.548 41 R N -0.280 120.300 120.500 0.135 0.000 2.560 41 R HA 0.603 4.945 4.340 0.003 0.000 0.270 41 R C 0.066 176.340 176.300 -0.044 0.000 1.074 41 R CA -0.056 56.025 56.100 -0.032 0.000 1.140 41 R CB 0.599 30.838 30.300 -0.102 0.000 1.073 41 R HN 0.778 nan 8.270 nan 0.000 0.527 42 W N 1.211 122.350 121.300 -0.268 0.000 3.062 42 W HA 0.499 5.160 4.660 0.003 0.000 0.336 42 W C -1.442 174.923 176.519 -0.257 0.000 1.224 42 W CA -0.983 56.079 57.345 -0.471 0.000 1.159 42 W CB 0.792 29.647 29.460 -1.009 0.000 1.454 42 W HN 0.278 nan 8.180 nan 0.000 0.569 43 K N 2.254 122.741 120.400 0.145 0.000 2.259 43 K HA 0.462 4.784 4.320 0.003 0.000 0.252 43 K C -2.462 174.327 176.600 0.315 0.000 0.936 43 K CA -1.703 54.642 56.287 0.096 0.000 0.810 43 K CB 2.869 35.386 32.500 0.028 0.000 1.143 43 K HN 0.048 nan 8.250 nan 0.000 0.427 44 P HA 0.214 nan 4.420 nan 0.000 0.277 44 P C -1.190 176.193 177.300 0.138 0.000 1.240 44 P CA -0.352 62.919 63.100 0.285 0.000 0.798 44 P CB 1.239 33.102 31.700 0.272 0.000 0.979 45 K N 1.533 121.997 120.400 0.107 0.000 2.556 45 K HA 0.592 4.914 4.320 0.003 0.000 0.274 45 K C -1.533 175.121 176.600 0.090 0.000 0.966 45 K CA -0.981 55.357 56.287 0.085 0.000 0.865 45 K CB 1.949 34.496 32.500 0.079 0.000 1.444 45 K HN 0.307 nan 8.250 nan 0.000 0.433 46 M N 4.515 124.181 119.600 0.110 0.000 2.181 46 M HA 0.480 4.962 4.480 0.003 0.000 0.323 46 M C -1.126 175.340 176.300 0.276 0.000 1.004 46 M CA -0.622 54.784 55.300 0.176 0.000 0.941 46 M CB 1.138 33.815 32.600 0.129 0.000 1.579 46 M HN 0.497 nan 8.290 nan 0.000 0.427 47 I N 1.127 121.840 120.570 0.238 0.000 2.646 47 I HA 1.081 5.252 4.170 0.003 0.000 0.299 47 I C -0.223 175.825 176.117 -0.115 0.000 1.036 47 I CA -0.751 60.618 61.300 0.116 0.000 1.074 47 I CB 2.127 40.141 38.000 0.024 0.000 1.258 47 I HN 0.681 nan 8.210 nan 0.000 0.430 48 G N 1.860 110.313 108.800 -0.578 0.000 2.694 48 G HA2 0.815 4.777 3.960 0.003 0.000 0.290 48 G HA3 0.815 4.777 3.960 0.003 0.000 0.290 48 G C -0.947 173.575 174.900 -0.629 0.000 1.386 48 G CA -0.397 44.049 45.100 -1.090 0.000 0.872 48 G HN 1.115 nan 8.290 nan 0.000 0.475 49 G N -0.970 107.550 108.800 -0.466 0.000 2.726 49 G HA2 0.455 4.417 3.960 0.003 0.000 0.198 49 G HA3 0.455 4.417 3.960 0.003 0.000 0.198 49 G C -1.267 173.522 174.900 -0.186 0.000 1.195 49 G CA -0.671 44.275 45.100 -0.256 0.000 0.951 49 G HN 0.660 nan 8.290 nan 0.000 0.532 50 I N 2.035 122.536 120.570 -0.114 0.000 2.668 50 I HA 0.385 4.557 4.170 0.003 0.000 0.285 50 I C 1.510 177.586 176.117 -0.067 0.000 1.168 50 I CA 2.010 63.267 61.300 -0.073 0.000 1.424 50 I CB 0.680 38.649 38.000 -0.052 0.000 1.377 50 I HN 1.457 nan 8.210 nan 0.000 0.560 51 G N 3.247 112.021 108.800 -0.043 0.000 2.213 51 G HA2 0.112 4.074 3.960 0.003 0.000 0.236 51 G HA3 0.112 4.074 3.960 0.003 0.000 0.236 51 G C 0.616 175.512 174.900 -0.007 0.000 0.991 51 G CA -0.191 44.896 45.100 -0.022 0.000 0.629 51 G HN 1.685 nan 8.290 nan 0.000 0.517 52 G N -1.405 107.370 108.800 -0.041 0.000 2.352 52 G HA2 0.386 4.348 3.960 0.003 0.000 0.324 52 G HA3 0.386 4.348 3.960 0.003 0.000 0.324 52 G C -0.489 174.359 174.900 -0.087 0.000 1.249 52 G CA -0.160 44.960 45.100 0.033 0.000 1.053 52 G HN 1.107 nan 8.290 nan 0.000 0.492 53 F N 0.535 120.486 119.950 0.001 0.000 2.440 53 F HA 0.828 5.355 4.527 -0.000 0.000 0.328 53 F C 1.096 176.896 175.800 0.000 0.000 1.070 53 F CA -0.311 57.689 58.000 0.001 0.000 1.011 53 F CB 1.696 40.698 39.000 0.003 0.000 1.226 53 F HN 0.649 nan 8.300 nan 0.000 0.491 54 I N -0.936 119.742 120.570 0.179 0.000 2.828 54 I HA 0.546 4.718 4.170 0.003 0.000 0.302 54 I C -1.126 175.054 176.117 0.105 0.000 1.101 54 I CA -1.164 60.197 61.300 0.101 0.000 1.031 54 I CB 2.219 40.242 38.000 0.039 0.000 1.231 54 I HN 0.455 nan 8.210 nan 0.000 0.427 55 K N 4.260 124.701 120.400 0.068 0.000 2.201 55 K HA 0.689 5.011 4.320 0.003 0.000 0.278 55 K C -0.824 175.787 176.600 0.019 0.000 1.027 55 K CA -0.558 55.761 56.287 0.054 0.000 0.909 55 K CB 1.471 33.996 32.500 0.042 0.000 1.062 55 K HN 0.693 nan 8.250 nan 0.000 0.465 56 V N 0.657 120.581 119.914 0.016 0.000 3.141 56 V HA 0.633 4.755 4.120 0.003 0.000 0.312 56 V C -1.073 174.988 176.094 -0.054 0.000 1.157 56 V CA -1.281 61.005 62.300 -0.023 0.000 1.041 56 V CB 1.821 33.648 31.823 0.007 0.000 1.071 56 V HN 0.786 nan 8.190 nan 0.000 0.441 57 R N 1.548 121.963 120.500 -0.142 0.000 2.338 57 R HA 0.503 4.845 4.340 0.003 0.000 0.317 57 R C -0.700 175.551 176.300 -0.081 0.000 0.968 57 R CA -0.469 55.481 56.100 -0.250 0.000 0.849 57 R CB 1.876 31.664 30.300 -0.852 0.000 1.128 57 R HN 0.900 nan 8.270 nan 0.000 0.448 58 Q N 3.692 123.492 119.800 -0.000 0.000 2.303 58 Q HA 0.201 4.543 4.340 0.003 0.000 0.257 58 Q C -1.426 174.566 176.000 -0.013 0.000 0.941 58 Q CA -0.409 55.423 55.803 0.047 0.000 0.931 58 Q CB 0.754 29.535 28.738 0.071 0.000 1.215 58 Q HN 0.544 nan 8.270 nan 0.000 0.437 59 Y N 2.414 122.780 120.300 0.109 0.000 2.352 59 Y HA 0.321 4.872 4.550 0.003 0.000 0.339 59 Y C -0.250 175.695 175.900 0.074 0.000 0.992 59 Y CA -0.735 57.432 58.100 0.112 0.000 1.100 59 Y CB 1.609 40.119 38.460 0.084 0.000 1.192 59 Y HN 0.622 nan 8.280 nan 0.000 0.458 60 D N 1.477 122.002 120.400 0.209 0.000 2.268 60 D HA 0.209 4.851 4.640 0.003 0.000 0.249 60 D C -0.251 176.120 176.300 0.118 0.000 1.008 60 D CA -0.493 53.585 54.000 0.130 0.000 0.939 60 D CB 1.338 42.191 40.800 0.087 0.000 1.170 60 D HN 0.457 nan 8.370 nan 0.000 0.468 61 Q N -0.178 119.670 119.800 0.081 0.000 2.451 61 Q HA -0.148 4.194 4.340 0.003 0.000 0.305 61 Q C -1.094 174.941 176.000 0.059 0.000 1.345 61 Q CA 0.414 56.255 55.803 0.062 0.000 0.854 61 Q CB -0.924 27.847 28.738 0.055 0.000 1.162 61 Q HN 0.338 nan 8.270 nan 0.000 0.440 62 I N 0.986 121.591 120.570 0.058 0.000 2.365 62 I HA 0.245 4.417 4.170 0.003 0.000 0.291 62 I C 0.452 176.582 176.117 0.021 0.000 1.004 62 I CA -0.886 60.434 61.300 0.034 0.000 1.311 62 I CB 0.980 38.995 38.000 0.024 0.000 1.401 62 I HN 0.280 nan 8.210 nan 0.000 0.491 63 L N 8.485 129.715 121.223 0.012 0.000 2.290 63 L HA 0.520 4.862 4.340 0.003 0.000 0.284 63 L C -0.563 176.310 176.870 0.005 0.000 1.078 63 L CA 0.481 55.327 54.840 0.011 0.000 0.815 63 L CB 0.320 42.385 42.059 0.009 0.000 1.162 63 L HN 0.373 nan 8.230 nan 0.000 0.435 64 I N 4.019 124.596 120.570 0.011 0.000 2.828 64 I HA 0.422 4.594 4.170 0.003 0.000 0.302 64 I C -0.664 175.466 176.117 0.022 0.000 1.101 64 I CA -0.759 60.547 61.300 0.010 0.000 1.031 64 I CB 2.271 40.276 38.000 0.009 0.000 1.231 64 I HN 0.576 nan 8.210 nan 0.000 0.427 65 E N 5.307 125.521 120.200 0.023 0.000 2.165 65 E HA 0.540 4.892 4.350 0.003 0.000 0.266 65 E C -1.215 175.413 176.600 0.047 0.000 0.889 65 E CA -0.498 55.926 56.400 0.039 0.000 0.756 65 E CB 2.619 32.335 29.700 0.027 0.000 1.131 65 E HN 0.378 nan 8.360 nan 0.000 0.411 66 I N 2.358 122.973 120.570 0.074 0.000 2.354 66 I HA 0.152 4.324 4.170 0.003 0.000 0.286 66 I C 0.016 176.207 176.117 0.122 0.000 1.007 66 I CA -0.730 60.605 61.300 0.059 0.000 1.167 66 I CB 1.274 39.285 38.000 0.018 0.000 1.320 66 I HN 0.719 nan 8.210 nan 0.000 0.458 67 C N 5.718 125.077 119.300 0.099 0.000 4.028 67 C HA -0.170 4.292 4.460 0.003 0.000 0.300 67 C C 1.643 176.780 174.990 0.246 0.000 1.399 67 C CA 0.813 59.914 59.018 0.139 0.000 2.051 67 C CB -2.531 25.273 27.740 0.106 0.000 1.318 67 C HN 1.301 nan 8.230 nan 0.000 0.696 68 G N -0.992 107.889 108.800 0.136 0.000 2.179 68 G HA2 -0.251 3.711 3.960 0.003 0.000 0.260 68 G HA3 -0.251 3.711 3.960 0.003 0.000 0.260 68 G C -0.319 174.551 174.900 -0.049 0.000 0.977 68 G CA 0.700 45.818 45.100 0.030 0.000 0.641 68 G HN 0.894 nan 8.290 nan 0.000 0.533 69 H N 0.915 119.986 119.070 0.002 0.000 2.519 69 H HA 0.574 5.132 4.556 0.003 0.000 0.316 69 H C 0.438 175.768 175.328 0.002 0.000 1.065 69 H CA -0.358 55.692 56.048 0.002 0.000 1.264 69 H CB 0.956 30.719 29.762 0.003 0.000 1.413 69 H HN 0.241 nan 8.280 nan 0.000 0.465 70 K N 2.019 122.466 120.400 0.079 0.000 2.298 70 K HA 0.647 4.969 4.320 0.003 0.000 0.280 70 K C -0.410 176.226 176.600 0.059 0.000 1.032 70 K CA -0.430 55.889 56.287 0.053 0.000 0.958 70 K CB 1.010 33.525 32.500 0.025 0.000 0.978 70 K HN 0.683 nan 8.250 nan 0.000 0.472 71 A N 3.101 125.948 122.820 0.045 0.000 2.515 71 A HA 0.659 4.981 4.320 0.003 0.000 0.298 71 A C -1.344 176.257 177.584 0.029 0.000 1.059 71 A CA -0.784 51.276 52.037 0.038 0.000 0.698 71 A CB 0.842 19.863 19.000 0.035 0.000 1.289 71 A HN 0.552 nan 8.150 nan 0.000 0.404 72 I N 0.684 121.270 120.570 0.027 0.000 2.530 72 I HA 0.827 4.999 4.170 0.003 0.000 0.297 72 I C 0.658 176.792 176.117 0.029 0.000 1.011 72 I CA 0.332 61.648 61.300 0.027 0.000 1.107 72 I CB 2.308 40.323 38.000 0.026 0.000 1.285 72 I HN 1.151 nan 8.210 nan 0.000 0.436 73 G N 2.158 110.979 108.800 0.035 0.000 2.322 73 G HA2 0.332 4.294 3.960 0.003 0.000 0.295 73 G HA3 0.332 4.294 3.960 0.003 0.000 0.295 73 G C -1.349 173.583 174.900 0.052 0.000 1.369 73 G CA -0.781 44.343 45.100 0.039 0.000 0.821 73 G HN 0.418 nan 8.290 nan 0.000 0.536 74 T N 0.192 114.780 114.554 0.057 0.000 2.901 74 T HA 0.495 4.847 4.350 0.003 0.000 0.301 74 T C 0.004 174.750 174.700 0.077 0.000 1.012 74 T CA 0.089 62.235 62.100 0.078 0.000 1.135 74 T CB 1.223 70.132 68.868 0.068 0.000 0.936 74 T HN 0.621 nan 8.240 nan 0.000 0.539 75 V N 4.843 124.822 119.914 0.109 0.000 2.656 75 V HA 0.475 4.597 4.120 0.003 0.000 0.307 75 V C -0.267 175.910 176.094 0.138 0.000 1.051 75 V CA -0.894 61.462 62.300 0.092 0.000 0.893 75 V CB 1.823 33.682 31.823 0.059 0.000 0.999 75 V HN 0.697 nan 8.190 nan 0.000 0.426 76 L N 4.605 125.884 121.223 0.093 0.000 2.322 76 L HA 0.734 5.076 4.340 0.003 0.000 0.279 76 L C -0.730 176.182 176.870 0.070 0.000 1.036 76 L CA -0.837 54.058 54.840 0.091 0.000 0.807 76 L CB 1.923 44.014 42.059 0.053 0.000 1.226 76 L HN 0.318 nan 8.230 nan 0.000 0.433 77 V N 1.559 121.515 119.914 0.071 0.000 2.540 77 V HA 0.940 5.062 4.120 0.003 0.000 0.302 77 V C 0.258 176.335 176.094 -0.029 0.000 1.035 77 V CA -0.230 62.083 62.300 0.023 0.000 0.873 77 V CB 1.484 33.340 31.823 0.054 0.000 0.992 77 V HN 1.000 nan 8.190 nan 0.000 0.428 78 G N 4.685 113.466 108.800 -0.032 0.000 2.428 78 G HA2 0.452 4.414 3.960 0.003 0.000 0.304 78 G HA3 0.452 4.414 3.960 0.003 0.000 0.304 78 G C -3.046 171.837 174.900 -0.029 0.000 1.303 78 G CA -0.503 44.573 45.100 -0.040 0.000 0.825 78 G HN 0.393 nan 8.290 nan 0.000 0.484 79 P HA 0.146 nan 4.420 nan 0.000 0.249 79 P C 0.345 177.636 177.300 -0.014 0.000 1.686 79 P CA 0.393 63.483 63.100 -0.017 0.000 0.873 79 P CB -0.329 31.364 31.700 -0.012 0.000 1.828 80 T N 1.889 116.433 114.554 -0.016 0.000 2.897 80 T HA 0.245 4.597 4.350 0.003 0.000 0.294 80 T C -0.941 173.749 174.700 -0.016 0.000 1.004 80 T CA -1.753 60.337 62.100 -0.017 0.000 1.106 80 T CB 0.648 69.505 68.868 -0.018 0.000 0.949 80 T HN 0.091 nan 8.240 nan 0.000 0.520 81 P HA 0.148 nan 4.420 nan 0.000 0.236 81 P C 0.113 177.404 177.300 -0.014 0.000 1.177 81 P CA 0.293 63.385 63.100 -0.014 0.000 0.773 81 P CB 0.278 31.970 31.700 -0.014 0.000 0.878 82 V N 0.123 120.027 119.914 -0.016 0.000 3.012 82 V HA 0.376 4.498 4.120 0.003 0.000 0.307 82 V C -1.418 174.666 176.094 -0.015 0.000 1.166 82 V CA -1.101 61.191 62.300 -0.014 0.000 0.974 82 V CB 2.285 34.099 31.823 -0.014 0.000 1.040 82 V HN -0.153 nan 8.190 nan 0.000 0.428 83 N N 5.194 123.885 118.700 -0.014 0.000 2.470 83 N HA 0.479 5.221 4.740 0.003 0.000 0.268 83 N C -0.787 174.715 175.510 -0.013 0.000 1.136 83 N CA 0.217 53.259 53.050 -0.014 0.000 0.961 83 N CB 1.272 39.751 38.487 -0.013 0.000 1.067 83 N HN 0.603 nan 8.380 nan 0.000 0.468 84 I N 3.168 123.730 120.570 -0.013 0.000 2.436 84 I HA 0.288 4.460 4.170 0.003 0.000 0.289 84 I C -0.348 175.763 176.117 -0.011 0.000 1.010 84 I CA -0.763 60.529 61.300 -0.014 0.000 1.098 84 I CB 1.773 39.763 38.000 -0.018 0.000 1.266 84 I HN 0.158 nan 8.210 nan 0.000 0.434 85 I N 5.579 126.142 120.570 -0.012 0.000 2.297 85 I HA 0.351 4.523 4.170 0.003 0.000 0.291 85 I C 0.875 176.985 176.117 -0.011 0.000 1.033 85 I CA 0.040 61.334 61.300 -0.010 0.000 1.253 85 I CB 0.550 38.542 38.000 -0.012 0.000 1.396 85 I HN 0.603 nan 8.210 nan 0.000 0.476 86 G N 5.846 114.641 108.800 -0.007 0.000 2.537 86 G HA2 0.370 4.332 3.960 0.003 0.000 0.297 86 G HA3 0.370 4.332 3.960 0.003 0.000 0.297 86 G C 0.916 175.813 174.900 -0.006 0.000 1.310 86 G CA -0.513 44.583 45.100 -0.008 0.000 1.027 86 G HN 0.567 nan 8.290 nan 0.000 0.505 87 R N 0.185 120.682 120.500 -0.005 0.000 2.127 87 R HA -0.140 4.202 4.340 0.003 0.000 0.238 87 R C 2.421 178.722 176.300 0.002 0.000 1.134 87 R CA 1.451 57.550 56.100 -0.003 0.000 0.975 87 R CB -0.252 30.047 30.300 -0.001 0.000 0.865 87 R HN 0.717 nan 8.270 nan 0.000 0.447 88 N N 1.293 119.997 118.700 0.007 0.000 2.258 88 N HA -0.209 4.533 4.740 0.003 0.000 0.187 88 N C 1.496 177.013 175.510 0.011 0.000 1.012 88 N CA 1.528 54.585 53.050 0.012 0.000 0.870 88 N CB -0.212 38.286 38.487 0.018 0.000 0.977 88 N HN 0.319 nan 8.380 nan 0.000 0.434 89 L N -0.374 120.853 121.223 0.007 0.000 2.425 89 L HA 0.224 4.565 4.340 0.003 0.000 0.215 89 L C 2.420 179.288 176.870 -0.004 0.000 1.065 89 L CA -0.019 54.825 54.840 0.006 0.000 0.842 89 L CB -0.100 41.963 42.059 0.007 0.000 1.033 89 L HN -0.020 nan 8.230 nan 0.000 0.474 90 L N 0.226 121.442 121.223 -0.011 0.000 2.131 90 L HA -0.186 4.156 4.340 0.003 0.000 0.210 90 L C 2.794 179.652 176.870 -0.020 0.000 1.092 90 L CA 1.908 56.735 54.840 -0.023 0.000 0.759 90 L CB -0.927 41.118 42.059 -0.023 0.000 0.903 90 L HN 0.448 nan 8.230 nan 0.000 0.435 91 T N -3.633 110.917 114.554 -0.008 0.000 2.788 91 T HA -0.203 4.149 4.350 0.003 0.000 0.268 91 T C 1.831 176.531 174.700 0.001 0.000 1.044 91 T CA 0.786 62.884 62.100 -0.003 0.000 1.139 91 T CB -0.244 68.626 68.868 0.003 0.000 0.867 91 T HN 0.238 nan 8.240 nan 0.000 0.454 92 Q N 1.471 121.275 119.800 0.006 0.000 2.226 92 Q HA 0.075 4.417 4.340 0.003 0.000 0.204 92 Q C 2.435 178.449 176.000 0.023 0.000 0.975 92 Q CA 1.176 56.989 55.803 0.016 0.000 0.866 92 Q CB -0.544 28.207 28.738 0.021 0.000 0.915 92 Q HN 0.911 nan 8.270 nan 0.000 0.440 93 I N -3.994 116.576 120.570 -0.000 0.000 3.793 93 I HA 0.360 4.532 4.170 0.003 0.000 0.315 93 I C 0.793 176.886 176.117 -0.041 0.000 1.275 93 I CA 0.544 61.832 61.300 -0.020 0.000 1.214 93 I CB -0.153 37.774 38.000 -0.121 0.000 1.018 93 I HN 0.112 nan 8.210 nan 0.000 0.439 94 G N 1.558 110.347 108.800 -0.018 0.000 2.198 94 G HA2 -0.303 3.659 3.960 0.003 0.000 0.257 94 G HA3 -0.303 3.659 3.960 0.003 0.000 0.257 94 G C 0.183 175.063 174.900 -0.033 0.000 1.042 94 G CA 0.092 45.184 45.100 -0.013 0.000 0.791 94 G HN 0.605 nan 8.290 nan 0.000 0.502 95 C N 1.855 121.128 119.300 -0.046 0.000 2.585 95 C HA 0.814 5.276 4.460 0.003 0.000 0.406 95 C C 1.154 176.130 174.990 -0.023 0.000 1.312 95 C CA 0.792 59.782 59.018 -0.047 0.000 1.924 95 C CB -0.365 27.342 27.740 -0.056 0.000 2.578 95 C HN 1.136 nan 8.230 nan 0.000 0.580 96 T N 4.739 119.284 114.554 -0.016 0.000 2.883 96 T HA 0.611 4.963 4.350 0.003 0.000 0.296 96 T C -1.059 173.648 174.700 0.012 0.000 1.117 96 T CA -0.909 61.190 62.100 -0.002 0.000 1.006 96 T CB 1.173 70.039 68.868 -0.004 0.000 1.191 96 T HN 0.391 nan 8.240 nan 0.000 0.508 97 L N 2.365 123.610 121.223 0.036 0.000 2.289 97 L HA 0.611 4.953 4.340 0.003 0.000 0.285 97 L C -0.620 176.316 176.870 0.109 0.000 1.049 97 L CA -0.391 54.497 54.840 0.081 0.000 0.804 97 L CB 0.737 42.867 42.059 0.118 0.000 1.195 97 L HN 0.804 nan 8.230 nan 0.000 0.428 98 N N 4.275 123.053 118.700 0.130 0.000 2.249 98 N HA 0.787 5.529 4.740 0.003 0.000 0.296 98 N C -1.043 174.593 175.510 0.211 0.000 1.051 98 N CA -0.411 52.687 53.050 0.079 0.000 0.815 98 N CB 2.085 40.583 38.487 0.018 0.000 1.487 98 N HN 0.386 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574