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 2avm_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALIDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 Q N 0.743 120.553 119.800 0.016 0.000 2.325 2 Q HA 0.645 4.984 4.340 -0.000 0.000 0.262 2 Q C -0.965 175.046 176.000 0.017 0.000 0.968 2 Q CA -0.612 55.199 55.803 0.013 0.000 0.877 2 Q CB 0.802 29.553 28.738 0.021 0.000 1.253 2 Q HN 0.371 nan 8.270 nan 0.000 0.448 3 I N 4.242 124.815 120.570 0.006 0.000 2.355 3 I HA 0.250 4.419 4.170 -0.000 0.000 0.288 3 I C 0.579 176.691 176.117 -0.009 0.000 0.999 3 I CA -0.732 60.572 61.300 0.007 0.000 1.163 3 I CB 1.589 39.587 38.000 -0.003 0.000 1.316 3 I HN 0.696 nan 8.210 nan 0.000 0.454 4 T N 3.600 118.159 114.554 0.007 0.000 2.754 4 T HA 0.440 4.789 4.350 -0.000 0.000 0.286 4 T C 0.460 175.097 174.700 -0.105 0.000 0.997 4 T CA -0.486 61.579 62.100 -0.059 0.000 0.982 4 T CB 1.255 70.147 68.868 0.040 0.000 1.027 4 T HN 0.501 nan 8.240 nan 0.000 0.529 5 L N -0.398 120.648 121.223 -0.294 0.000 3.168 5 L HA 0.332 4.672 4.340 -0.000 0.000 0.277 5 L C 1.108 177.848 176.870 -0.217 0.000 1.245 5 L CA -0.570 54.130 54.840 -0.234 0.000 1.035 5 L CB -0.140 41.771 42.059 -0.247 0.000 1.399 5 L HN 0.771 nan 8.230 nan 0.000 0.580 6 W N 1.770 123.065 121.300 -0.009 0.000 2.374 6 W HA -0.101 4.559 4.660 -0.001 0.000 0.288 6 W C 1.350 177.864 176.519 -0.010 0.000 1.218 6 W CA 0.414 57.754 57.345 -0.010 0.000 1.245 6 W CB 0.109 29.565 29.460 -0.007 0.000 1.126 6 W HN 0.120 nan 8.180 nan 0.000 0.545 7 K N -0.188 120.322 120.400 0.184 0.000 2.395 7 K HA 0.553 4.873 4.320 -0.000 0.000 0.245 7 K C -0.347 176.282 176.600 0.048 0.000 1.017 7 K CA -1.055 55.293 56.287 0.103 0.000 0.852 7 K CB 0.972 33.529 32.500 0.094 0.000 1.311 7 K HN -0.270 nan 8.250 nan 0.000 0.452 8 R N 1.296 121.815 120.500 0.031 0.000 2.538 8 R HA 0.067 4.406 4.340 -0.000 0.000 0.282 8 R C -1.942 174.364 176.300 0.010 0.000 1.009 8 R CA -1.093 55.013 56.100 0.011 0.000 1.063 8 R CB -0.030 30.275 30.300 0.008 0.000 0.945 8 R HN 0.469 nan 8.270 nan 0.000 0.414 9 P HA 0.100 nan 4.420 nan 0.000 0.256 9 P C -0.798 176.501 177.300 -0.001 0.000 1.689 9 P CA 0.121 63.220 63.100 -0.002 0.000 1.124 9 P CB 0.301 31.992 31.700 -0.014 0.000 1.766 10 L N 3.763 124.989 121.223 0.006 0.000 2.325 10 L HA 0.603 4.943 4.340 -0.000 0.000 0.279 10 L C 0.790 177.664 176.870 0.007 0.000 1.054 10 L CA -0.978 53.865 54.840 0.005 0.000 0.804 10 L CB 1.788 43.851 42.059 0.007 0.000 1.200 10 L HN 0.144 nan 8.230 nan 0.000 0.436 11 V N -1.063 118.854 119.914 0.005 0.000 3.078 11 V HA 0.597 4.716 4.120 -0.000 0.000 0.311 11 V C -0.174 175.925 176.094 0.009 0.000 1.138 11 V CA -0.640 61.665 62.300 0.009 0.000 1.007 11 V CB 1.847 33.674 31.823 0.008 0.000 1.045 11 V HN 0.659 nan 8.190 nan 0.000 0.432 12 T N 4.316 118.878 114.554 0.013 0.000 2.856 12 T HA 0.693 5.043 4.350 -0.000 0.000 0.292 12 T C -0.001 174.707 174.700 0.014 0.000 0.980 12 T CA 0.073 62.180 62.100 0.011 0.000 1.091 12 T CB 0.617 69.492 68.868 0.012 0.000 0.936 12 T HN 0.950 nan 8.240 nan 0.000 0.503 13 I N -0.347 120.228 120.570 0.008 0.000 2.846 13 I HA 0.771 4.941 4.170 -0.000 0.000 0.307 13 I C -0.675 175.444 176.117 0.004 0.000 1.053 13 I CA -1.291 60.014 61.300 0.009 0.000 1.050 13 I CB 2.204 40.207 38.000 0.005 0.000 1.239 13 I HN 0.346 nan 8.210 nan 0.000 0.439 14 K N 4.785 125.188 120.400 0.004 0.000 2.413 14 K HA 0.700 5.020 4.320 -0.000 0.000 0.257 14 K C -1.734 174.862 176.600 -0.007 0.000 0.946 14 K CA -0.694 55.592 56.287 -0.002 0.000 0.823 14 K CB 2.013 34.513 32.500 -0.001 0.000 1.109 14 K HN 0.804 nan 8.250 nan 0.000 0.427 15 I N 2.596 123.156 120.570 -0.016 0.000 2.644 15 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 15 I C 0.239 176.334 176.117 -0.038 0.000 1.180 15 I CA 0.021 61.305 61.300 -0.026 0.000 1.040 15 I CB 1.759 39.741 38.000 -0.029 0.000 1.255 15 I HN 0.862 nan 8.210 nan 0.000 0.422 16 G N 4.668 113.442 108.800 -0.043 0.000 2.283 16 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.280 16 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.280 16 G C 1.047 175.924 174.900 -0.039 0.000 1.029 16 G CA 0.587 45.656 45.100 -0.052 0.000 0.840 16 G HN 2.123 nan 8.290 nan 0.000 0.505 17 G N -2.193 106.591 108.800 -0.027 0.000 2.179 17 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 17 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 17 G C 0.196 175.084 174.900 -0.020 0.000 0.977 17 G CA 1.179 46.266 45.100 -0.020 0.000 0.641 17 G HN 1.203 nan 8.290 nan 0.000 0.533 18 Q N -0.682 119.104 119.800 -0.023 0.000 2.345 18 Q HA 0.742 5.082 4.340 -0.000 0.000 0.268 18 Q C -0.090 175.901 176.000 -0.016 0.000 1.054 18 Q CA -0.850 54.941 55.803 -0.021 0.000 0.835 18 Q CB 2.023 30.745 28.738 -0.027 0.000 1.339 18 Q HN 0.301 nan 8.270 nan 0.000 0.447 19 L N 1.940 123.156 121.223 -0.012 0.000 2.289 19 L HA 0.529 4.869 4.340 -0.000 0.000 0.285 19 L C -0.251 176.614 176.870 -0.009 0.000 1.049 19 L CA -0.303 54.532 54.840 -0.008 0.000 0.804 19 L CB 0.826 42.882 42.059 -0.005 0.000 1.195 19 L HN 0.415 nan 8.230 nan 0.000 0.428 20 K N 1.967 122.362 120.400 -0.008 0.000 2.482 20 K HA 0.485 4.805 4.320 -0.000 0.000 0.257 20 K C -1.278 175.320 176.600 -0.004 0.000 0.969 20 K CA -1.075 55.207 56.287 -0.008 0.000 0.842 20 K CB 2.419 34.912 32.500 -0.012 0.000 1.359 20 K HN 0.305 nan 8.250 nan 0.000 0.441 21 E N 0.821 121.018 120.200 -0.004 0.000 2.216 21 E HA 0.600 4.950 4.350 -0.000 0.000 0.279 21 E C -1.022 175.576 176.600 -0.003 0.000 0.997 21 E CA -0.514 55.885 56.400 -0.001 0.000 0.817 21 E CB 1.868 31.568 29.700 -0.000 0.000 1.096 21 E HN 0.672 nan 8.360 nan 0.000 0.393 22 A N 2.193 125.012 122.820 -0.002 0.000 2.587 22 A HA 0.572 4.892 4.320 -0.000 0.000 0.293 22 A C -1.495 176.087 177.584 -0.004 0.000 1.087 22 A CA -0.731 51.304 52.037 -0.004 0.000 0.692 22 A CB 1.180 20.178 19.000 -0.004 0.000 1.291 22 A HN 0.426 nan 8.150 nan 0.000 0.407 23 L N 1.722 122.941 121.223 -0.007 0.000 2.276 23 L HA 0.566 4.906 4.340 -0.000 0.000 0.286 23 L C -0.507 176.356 176.870 -0.011 0.000 1.061 23 L CA -0.196 54.639 54.840 -0.009 0.000 0.807 23 L CB 0.484 42.537 42.059 -0.011 0.000 1.177 23 L HN 0.542 nan 8.230 nan 0.000 0.429 24 I N 4.982 125.544 120.570 -0.013 0.000 2.494 24 I HA 0.105 4.274 4.170 -0.000 0.000 0.289 24 I C -0.330 175.775 176.117 -0.020 0.000 1.106 24 I CA 0.314 61.603 61.300 -0.017 0.000 1.369 24 I CB 0.224 38.212 38.000 -0.021 0.000 1.410 24 I HN 0.574 nan 8.210 nan 0.000 0.523 25 D N 5.065 125.453 120.400 -0.019 0.000 2.438 25 D HA 0.103 4.743 4.640 -0.000 0.000 0.257 25 D C 1.194 177.483 176.300 -0.019 0.000 1.148 25 D CA -0.452 53.535 54.000 -0.021 0.000 0.902 25 D CB 1.133 41.920 40.800 -0.021 0.000 1.062 25 D HN 0.602 nan 8.370 nan 0.000 0.518 26 T N -0.368 114.174 114.554 -0.020 0.000 3.007 26 T HA -0.016 4.334 4.350 -0.000 0.000 0.270 26 T C 1.704 176.394 174.700 -0.016 0.000 1.107 26 T CA 0.721 62.812 62.100 -0.016 0.000 1.118 26 T CB -0.004 68.856 68.868 -0.013 0.000 0.889 26 T HN 0.297 nan 8.240 nan 0.000 0.506 27 G N 0.565 109.352 108.800 -0.021 0.000 3.026 27 G HA2 0.500 4.460 3.960 -0.000 0.000 0.208 27 G HA3 0.500 4.460 3.960 -0.000 0.000 0.208 27 G C 0.360 175.245 174.900 -0.024 0.000 1.169 27 G CA 0.000 45.086 45.100 -0.024 0.000 0.788 27 G HN 0.827 nan 8.290 nan 0.000 0.533 28 A N 0.224 123.032 122.820 -0.020 0.000 2.303 28 A HA 0.553 4.873 4.320 -0.000 0.000 0.320 28 A C 0.548 178.126 177.584 -0.010 0.000 1.192 28 A CA -0.509 51.517 52.037 -0.019 0.000 0.821 28 A CB 1.041 20.030 19.000 -0.018 0.000 1.188 28 A HN 0.024 nan 8.150 nan 0.000 0.492 29 D N 0.825 121.221 120.400 -0.007 0.000 2.144 29 D HA -0.029 4.611 4.640 -0.000 0.000 0.200 29 D C -0.067 176.238 176.300 0.007 0.000 0.978 29 D CA 1.629 55.630 54.000 0.002 0.000 0.833 29 D CB 0.253 41.057 40.800 0.007 0.000 0.961 29 D HN 0.607 nan 8.370 nan 0.000 0.470 30 D N -0.946 119.458 120.400 0.008 0.000 2.423 30 D HA 0.278 4.917 4.640 -0.000 0.000 0.235 30 D C -0.399 175.908 176.300 0.012 0.000 1.011 30 D CA -0.374 53.636 54.000 0.016 0.000 0.963 30 D CB 1.565 42.379 40.800 0.023 0.000 1.349 30 D HN -0.279 nan 8.370 nan 0.000 0.508 31 T N 0.491 115.056 114.554 0.018 0.000 2.767 31 T HA 0.482 4.831 4.350 -0.000 0.000 0.288 31 T C -0.172 174.540 174.700 0.020 0.000 0.963 31 T CA -0.471 61.639 62.100 0.016 0.000 1.019 31 T CB 0.827 69.705 68.868 0.018 0.000 0.923 31 T HN 0.046 nan 8.240 nan 0.000 0.468 32 V N 5.321 125.241 119.914 0.011 0.000 2.525 32 V HA 0.514 4.634 4.120 -0.000 0.000 0.299 32 V C -0.666 175.429 176.094 0.003 0.000 1.034 32 V CA -0.935 61.371 62.300 0.011 0.000 0.863 32 V CB 1.558 33.384 31.823 0.005 0.000 0.999 32 V HN 0.714 nan 8.190 nan 0.000 0.423 33 I N 3.348 123.919 120.570 0.002 0.000 2.646 33 I HA 0.441 4.610 4.170 -0.000 0.000 0.299 33 I C 0.638 176.746 176.117 -0.015 0.000 1.036 33 I CA -0.664 60.630 61.300 -0.010 0.000 1.074 33 I CB 2.170 40.159 38.000 -0.017 0.000 1.258 33 I HN 0.906 nan 8.210 nan 0.000 0.430 34 E N 4.604 124.793 120.200 -0.019 0.000 2.447 34 E HA 0.016 4.366 4.350 -0.000 0.000 0.259 34 E C -0.531 176.049 176.600 -0.033 0.000 1.196 34 E CA -0.482 55.905 56.400 -0.023 0.000 0.995 34 E CB 0.594 30.282 29.700 -0.020 0.000 0.974 34 E HN 0.330 nan 8.360 nan 0.000 0.465 35 E N 1.236 121.415 120.200 -0.035 0.000 2.558 35 E HA 0.010 4.359 4.350 -0.000 0.000 0.255 35 E C 0.119 176.686 176.600 -0.054 0.000 0.968 35 E CA 0.800 57.172 56.400 -0.047 0.000 0.939 35 E CB 0.200 29.874 29.700 -0.043 0.000 0.921 35 E HN 0.517 nan 8.360 nan 0.000 0.477 36 M N -0.758 118.797 119.600 -0.075 0.000 2.732 36 M HA 0.386 4.865 4.480 -0.000 0.000 0.272 36 M C -1.034 175.188 176.300 -0.129 0.000 1.203 36 M CA -0.852 54.395 55.300 -0.089 0.000 0.841 36 M CB 1.649 34.196 32.600 -0.088 0.000 1.685 36 M HN -0.017 nan 8.290 nan 0.000 0.492 37 S N 1.677 117.302 115.700 -0.124 0.000 2.562 37 S HA 0.803 5.273 4.470 -0.000 0.000 0.275 37 S C -0.646 173.803 174.600 -0.250 0.000 1.281 37 S CA -0.652 57.455 58.200 -0.155 0.000 1.045 37 S CB 0.639 63.786 63.200 -0.088 0.000 0.962 37 S HN 0.503 nan 8.310 nan 0.000 0.503 38 L N 3.426 124.397 121.223 -0.420 0.000 2.393 38 L HA 0.582 4.922 4.340 -0.000 0.000 0.260 38 L C -2.239 174.456 176.870 -0.291 0.000 1.002 38 L CA -2.181 52.359 54.840 -0.500 0.000 0.818 38 L CB 2.292 43.774 42.059 -0.963 0.000 1.369 38 L HN 0.431 nan 8.230 nan 0.000 0.412 39 P HA 0.453 nan 4.420 nan 0.000 0.278 39 P C -0.076 177.337 177.300 0.190 0.000 1.258 39 P CA 0.180 63.308 63.100 0.047 0.000 0.811 39 P CB 1.440 33.157 31.700 0.027 0.000 1.063 40 G N 0.721 109.650 108.800 0.215 0.000 2.728 40 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.294 40 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.294 40 G C -0.694 174.384 174.900 0.298 0.000 1.342 40 G CA -0.797 44.439 45.100 0.227 0.000 0.866 40 G HN 0.714 nan 8.290 nan 0.000 0.534 41 R N -0.223 120.378 120.500 0.168 0.000 2.615 41 R HA 0.556 4.896 4.340 -0.000 0.000 0.270 41 R C 0.494 176.816 176.300 0.038 0.000 1.081 41 R CA 0.420 56.553 56.100 0.054 0.000 1.154 41 R CB 0.616 30.890 30.300 -0.044 0.000 1.063 41 R HN 0.727 nan 8.270 nan 0.000 0.519 42 W N 0.660 121.814 121.300 -0.244 0.000 3.032 42 W HA 0.538 5.199 4.660 0.001 0.000 0.341 42 W C -1.475 174.899 176.519 -0.242 0.000 1.202 42 W CA -1.074 56.005 57.345 -0.444 0.000 1.132 42 W CB 0.819 29.699 29.460 -0.968 0.000 1.465 42 W HN 0.496 nan 8.180 nan 0.000 0.576 43 K N 1.020 121.457 120.400 0.062 0.000 2.477 43 K HA 0.594 4.914 4.320 -0.000 0.000 0.255 43 K C -2.965 173.789 176.600 0.256 0.000 0.952 43 K CA -1.860 54.423 56.287 -0.006 0.000 0.826 43 K CB 2.570 35.034 32.500 -0.059 0.000 1.331 43 K HN 0.018 nan 8.250 nan 0.000 0.437 44 P HA 0.184 nan 4.420 nan 0.000 0.277 44 P C -1.306 176.067 177.300 0.121 0.000 1.240 44 P CA -0.322 62.921 63.100 0.238 0.000 0.798 44 P CB 1.062 32.898 31.700 0.227 0.000 0.979 45 K N 1.640 122.103 120.400 0.105 0.000 2.527 45 K HA 0.518 4.838 4.320 -0.000 0.000 0.260 45 K C -1.033 175.623 176.600 0.093 0.000 0.937 45 K CA -0.731 55.606 56.287 0.084 0.000 0.826 45 K CB 1.820 34.368 32.500 0.080 0.000 1.359 45 K HN 0.411 nan 8.250 nan 0.000 0.434 46 M N 5.249 124.914 119.600 0.108 0.000 2.268 46 M HA 0.454 4.933 4.480 -0.000 0.000 0.344 46 M C -0.446 176.025 176.300 0.285 0.000 1.106 46 M CA -0.909 54.497 55.300 0.177 0.000 1.010 46 M CB 1.211 33.872 32.600 0.101 0.000 1.649 46 M HN 0.496 nan 8.290 nan 0.000 0.443 47 I N -0.282 120.459 120.570 0.284 0.000 2.608 47 I HA 1.009 5.179 4.170 -0.000 0.000 0.295 47 I C -0.337 175.718 176.117 -0.103 0.000 1.049 47 I CA -0.705 60.681 61.300 0.142 0.000 1.063 47 I CB 2.083 40.111 38.000 0.047 0.000 1.248 47 I HN 0.659 nan 8.210 nan 0.000 0.424 48 G N 2.240 110.717 108.800 -0.539 0.000 2.569 48 G HA2 0.872 4.832 3.960 -0.000 0.000 0.300 48 G HA3 0.872 4.832 3.960 -0.000 0.000 0.300 48 G C -0.723 173.842 174.900 -0.558 0.000 1.269 48 G CA -0.536 43.863 45.100 -1.168 0.000 0.959 48 G HN 1.166 nan 8.290 nan 0.000 0.478 49 G N -1.050 107.470 108.800 -0.467 0.000 2.474 49 G HA2 0.388 4.347 3.960 -0.000 0.000 0.234 49 G HA3 0.388 4.347 3.960 -0.000 0.000 0.234 49 G C -0.972 173.821 174.900 -0.177 0.000 1.204 49 G CA -0.894 44.060 45.100 -0.243 0.000 0.939 49 G HN 0.724 nan 8.290 nan 0.000 0.491 50 I N 1.952 122.458 120.570 -0.108 0.000 2.683 50 I HA 0.311 4.481 4.170 -0.000 0.000 0.286 50 I C 1.602 177.680 176.117 -0.065 0.000 1.175 50 I CA 2.066 63.323 61.300 -0.071 0.000 1.429 50 I CB 0.787 38.757 38.000 -0.050 0.000 1.371 50 I HN 1.485 nan 8.210 nan 0.000 0.569 51 G N 3.576 112.350 108.800 -0.043 0.000 2.199 51 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.254 51 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.254 51 G C 0.596 175.489 174.900 -0.012 0.000 0.982 51 G CA -0.094 44.992 45.100 -0.023 0.000 0.632 51 G HN 1.581 nan 8.290 nan 0.000 0.529 52 G N -1.273 107.499 108.800 -0.048 0.000 2.445 52 G HA2 0.291 4.251 3.960 -0.000 0.000 0.212 52 G HA3 0.291 4.251 3.960 -0.000 0.000 0.212 52 G C -0.370 174.452 174.900 -0.131 0.000 1.217 52 G CA -0.079 45.025 45.100 0.006 0.000 1.002 52 G HN 1.190 nan 8.290 nan 0.000 0.574 53 F N 0.956 120.908 119.950 0.003 0.000 2.507 53 F HA 0.811 5.338 4.527 -0.001 0.000 0.327 53 F C 0.980 176.782 175.800 0.005 0.000 1.068 53 F CA -0.340 57.663 58.000 0.005 0.000 0.965 53 F CB 1.841 40.845 39.000 0.007 0.000 1.192 53 F HN 0.673 nan 8.300 nan 0.000 0.476 54 I N -0.727 119.947 120.570 0.174 0.000 2.785 54 I HA 0.583 4.752 4.170 -0.000 0.000 0.302 54 I C -1.139 175.048 176.117 0.118 0.000 1.069 54 I CA -1.103 60.263 61.300 0.110 0.000 1.045 54 I CB 2.232 40.262 38.000 0.050 0.000 1.236 54 I HN 0.464 nan 8.210 nan 0.000 0.429 55 K N 4.031 124.479 120.400 0.080 0.000 2.201 55 K HA 0.673 4.993 4.320 -0.000 0.000 0.278 55 K C -0.851 175.772 176.600 0.039 0.000 1.027 55 K CA -0.586 55.741 56.287 0.067 0.000 0.909 55 K CB 1.562 34.096 32.500 0.055 0.000 1.062 55 K HN 0.685 nan 8.250 nan 0.000 0.465 56 V N 0.646 120.585 119.914 0.041 0.000 3.141 56 V HA 0.630 4.750 4.120 -0.000 0.000 0.312 56 V C -1.007 175.086 176.094 -0.002 0.000 1.157 56 V CA -1.269 61.038 62.300 0.011 0.000 1.041 56 V CB 1.810 33.651 31.823 0.030 0.000 1.071 56 V HN 0.768 nan 8.190 nan 0.000 0.441 57 R N 1.400 121.856 120.500 -0.073 0.000 2.294 57 R HA 0.486 4.826 4.340 -0.000 0.000 0.319 57 R C -0.675 175.604 176.300 -0.034 0.000 0.984 57 R CA -0.454 55.560 56.100 -0.143 0.000 0.861 57 R CB 1.788 31.710 30.300 -0.629 0.000 1.104 57 R HN 0.885 nan 8.270 nan 0.000 0.451 58 Q N 3.438 123.243 119.800 0.009 0.000 2.331 58 Q HA 0.206 4.545 4.340 -0.000 0.000 0.257 58 Q C -1.452 174.511 176.000 -0.061 0.000 0.957 58 Q CA -0.405 55.419 55.803 0.034 0.000 0.923 58 Q CB 0.722 29.496 28.738 0.060 0.000 1.212 58 Q HN 0.512 nan 8.270 nan 0.000 0.443 59 Y N 2.273 122.642 120.300 0.114 0.000 2.377 59 Y HA 0.331 4.881 4.550 -0.001 0.000 0.339 59 Y C -0.178 175.767 175.900 0.075 0.000 1.011 59 Y CA -0.748 57.419 58.100 0.112 0.000 1.093 59 Y CB 1.570 40.078 38.460 0.080 0.000 1.201 59 Y HN 0.597 nan 8.280 nan 0.000 0.455 60 D N 1.924 122.445 120.400 0.202 0.000 2.326 60 D HA 0.201 4.841 4.640 -0.000 0.000 0.251 60 D C -0.316 176.054 176.300 0.117 0.000 1.023 60 D CA -0.256 53.820 54.000 0.127 0.000 0.966 60 D CB 1.149 41.999 40.800 0.082 0.000 1.156 60 D HN 0.463 nan 8.370 nan 0.000 0.494 61 Q N -0.087 119.761 119.800 0.080 0.000 2.468 61 Q HA -0.156 4.184 4.340 -0.000 0.000 0.289 61 Q C -0.618 175.417 176.000 0.059 0.000 1.299 61 Q CA 0.603 56.443 55.803 0.061 0.000 0.838 61 Q CB -1.228 27.543 28.738 0.055 0.000 1.195 61 Q HN 0.409 nan 8.270 nan 0.000 0.456 62 I N 1.156 121.761 120.570 0.059 0.000 2.331 62 I HA 0.324 4.494 4.170 -0.000 0.000 0.292 62 I C 1.198 177.330 176.117 0.025 0.000 0.998 62 I CA -0.762 60.561 61.300 0.038 0.000 1.267 62 I CB 0.840 38.861 38.000 0.035 0.000 1.386 62 I HN 0.097 nan 8.210 nan 0.000 0.476 63 I N 6.948 127.527 120.570 0.015 0.000 2.428 63 I HA 0.354 4.524 4.170 -0.000 0.000 0.289 63 I C 0.260 176.383 176.117 0.008 0.000 1.019 63 I CA -0.053 61.255 61.300 0.014 0.000 1.351 63 I CB 0.880 38.887 38.000 0.011 0.000 1.412 63 I HN 0.335 nan 8.210 nan 0.000 0.513 64 I N 4.794 125.372 120.570 0.014 0.000 3.074 64 I HA 0.418 4.588 4.170 -0.000 0.000 0.310 64 I C -0.656 175.474 176.117 0.021 0.000 1.153 64 I CA -0.712 60.595 61.300 0.013 0.000 0.993 64 I CB 2.578 40.586 38.000 0.014 0.000 1.237 64 I HN 0.568 nan 8.210 nan 0.000 0.443 65 E N 4.113 124.325 120.200 0.021 0.000 2.248 65 E HA 0.662 5.012 4.350 -0.000 0.000 0.267 65 E C -1.789 174.837 176.600 0.042 0.000 0.877 65 E CA -0.555 55.865 56.400 0.034 0.000 0.759 65 E CB 2.270 31.983 29.700 0.021 0.000 1.182 65 E HN 0.481 nan 8.360 nan 0.000 0.418 66 I N 3.500 124.114 120.570 0.073 0.000 2.468 66 I HA 0.447 4.616 4.170 -0.000 0.000 0.285 66 I C 0.035 176.253 176.117 0.168 0.000 1.039 66 I CA -0.818 60.534 61.300 0.086 0.000 1.074 66 I CB 1.881 39.913 38.000 0.055 0.000 1.228 66 I HN 0.844 nan 8.210 nan 0.000 0.436 67 A N 4.551 127.454 122.820 0.138 0.000 2.745 67 A HA -0.080 4.240 4.320 -0.000 0.000 0.296 67 A C 1.460 179.141 177.584 0.162 0.000 1.500 67 A CA 1.060 53.214 52.037 0.194 0.000 0.766 67 A CB -1.859 17.299 19.000 0.264 0.000 1.030 67 A HN 2.011 nan 8.150 nan 0.000 0.489 68 G N -2.277 106.532 108.800 0.016 0.000 2.184 68 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.264 68 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.264 68 G C -0.110 174.646 174.900 -0.241 0.000 0.975 68 G CA 1.092 46.115 45.100 -0.129 0.000 0.642 68 G HN 1.814 nan 8.290 nan 0.000 0.536 69 H N 1.144 120.215 119.070 0.002 0.000 2.685 69 H HA 0.508 5.063 4.556 -0.001 0.000 0.286 69 H C 0.477 175.807 175.328 0.002 0.000 1.102 69 H CA -0.330 55.720 56.048 0.003 0.000 1.254 69 H CB 0.698 30.462 29.762 0.003 0.000 1.397 69 H HN 0.278 nan 8.280 nan 0.000 0.473 70 K N 2.224 122.668 120.400 0.074 0.000 2.218 70 K HA 0.719 5.039 4.320 -0.000 0.000 0.276 70 K C -0.328 176.306 176.600 0.058 0.000 1.022 70 K CA -0.606 55.711 56.287 0.049 0.000 0.946 70 K CB 1.481 33.993 32.500 0.020 0.000 1.000 70 K HN 0.590 nan 8.250 nan 0.000 0.468 71 A N 2.703 125.549 122.820 0.044 0.000 2.593 71 A HA 0.705 5.025 4.320 -0.000 0.000 0.290 71 A C -1.595 176.006 177.584 0.029 0.000 1.126 71 A CA -0.798 51.261 52.037 0.037 0.000 0.695 71 A CB 1.303 20.325 19.000 0.037 0.000 1.290 71 A HN 0.752 nan 8.150 nan 0.000 0.414 72 I N -0.075 120.512 120.570 0.028 0.000 2.608 72 I HA 0.769 4.939 4.170 -0.000 0.000 0.295 72 I C 0.144 176.279 176.117 0.030 0.000 1.049 72 I CA 0.229 61.546 61.300 0.028 0.000 1.063 72 I CB 2.169 40.185 38.000 0.026 0.000 1.248 72 I HN 1.270 nan 8.210 nan 0.000 0.424 73 G N 3.488 112.310 108.800 0.036 0.000 2.341 73 G HA2 0.219 4.178 3.960 -0.000 0.000 0.299 73 G HA3 0.219 4.178 3.960 -0.000 0.000 0.299 73 G C -1.349 173.583 174.900 0.054 0.000 1.274 73 G CA -0.584 44.540 45.100 0.040 0.000 0.853 73 G HN 0.465 nan 8.290 nan 0.000 0.493 74 T N 0.168 114.756 114.554 0.057 0.000 2.907 74 T HA 0.528 4.878 4.350 -0.000 0.000 0.298 74 T C -0.173 174.573 174.700 0.077 0.000 1.017 74 T CA 0.031 62.177 62.100 0.077 0.000 1.118 74 T CB 1.326 70.235 68.868 0.067 0.000 0.948 74 T HN 0.627 nan 8.240 nan 0.000 0.531 75 V N 4.594 124.574 119.914 0.111 0.000 2.588 75 V HA 0.438 4.558 4.120 -0.000 0.000 0.304 75 V C -0.284 175.897 176.094 0.146 0.000 1.042 75 V CA -0.917 61.441 62.300 0.098 0.000 0.877 75 V CB 1.746 33.608 31.823 0.064 0.000 0.996 75 V HN 0.701 nan 8.190 nan 0.000 0.425 76 L N 4.761 126.044 121.223 0.100 0.000 2.307 76 L HA 0.709 5.049 4.340 -0.000 0.000 0.282 76 L C -0.659 176.259 176.870 0.080 0.000 1.051 76 L CA -0.760 54.140 54.840 0.100 0.000 0.804 76 L CB 1.744 43.841 42.059 0.063 0.000 1.197 76 L HN 0.334 nan 8.230 nan 0.000 0.431 77 V N 1.924 121.890 119.914 0.088 0.000 2.487 77 V HA 0.946 5.066 4.120 -0.000 0.000 0.298 77 V C 0.327 176.418 176.094 -0.005 0.000 1.028 77 V CA -0.204 62.119 62.300 0.038 0.000 0.860 77 V CB 1.363 33.219 31.823 0.054 0.000 0.991 77 V HN 1.036 nan 8.190 nan 0.000 0.427 78 G N 5.085 113.876 108.800 -0.016 0.000 2.335 78 G HA2 0.382 4.341 3.960 -0.000 0.000 0.291 78 G HA3 0.382 4.341 3.960 -0.000 0.000 0.291 78 G C -3.129 171.761 174.900 -0.016 0.000 1.261 78 G CA -0.391 44.694 45.100 -0.024 0.000 0.871 78 G HN 0.403 nan 8.290 nan 0.000 0.491 79 P HA 0.209 nan 4.420 nan 0.000 0.218 79 P C 0.185 177.482 177.300 -0.006 0.000 1.793 79 P CA 0.220 63.315 63.100 -0.008 0.000 0.941 79 P CB -0.015 31.682 31.700 -0.004 0.000 1.919 80 T N 2.071 116.620 114.554 -0.008 0.000 2.884 80 T HA 0.219 4.569 4.350 -0.000 0.000 0.298 80 T C -1.107 173.586 174.700 -0.010 0.000 0.998 80 T CA -1.491 60.603 62.100 -0.009 0.000 1.124 80 T CB 0.475 69.338 68.868 -0.010 0.000 0.931 80 T HN 0.055 nan 8.240 nan 0.000 0.531 81 P HA 0.120 nan 4.420 nan 0.000 0.223 81 P C -0.360 176.933 177.300 -0.011 0.000 1.151 81 P CA 0.439 63.533 63.100 -0.011 0.000 0.787 81 P CB 0.211 31.904 31.700 -0.012 0.000 0.788 82 V N -0.025 119.882 119.914 -0.012 0.000 2.888 82 V HA 0.233 4.352 4.120 -0.000 0.000 0.309 82 V C -0.445 175.642 176.094 -0.011 0.000 1.114 82 V CA -1.096 61.198 62.300 -0.011 0.000 0.940 82 V CB 2.189 34.005 31.823 -0.012 0.000 1.021 82 V HN -0.138 nan 8.190 nan 0.000 0.426 83 N N 3.358 122.052 118.700 -0.010 0.000 2.497 83 N HA 0.480 5.220 4.740 -0.000 0.000 0.268 83 N C -0.789 174.716 175.510 -0.009 0.000 1.171 83 N CA 0.203 53.248 53.050 -0.009 0.000 0.948 83 N CB 1.171 39.653 38.487 -0.009 0.000 1.069 83 N HN 0.552 nan 8.380 nan 0.000 0.460 84 I N 2.937 123.502 120.570 -0.008 0.000 2.466 84 I HA 0.284 4.454 4.170 -0.000 0.000 0.289 84 I C -0.396 175.718 176.117 -0.005 0.000 1.026 84 I CA -0.770 60.525 61.300 -0.009 0.000 1.078 84 I CB 1.791 39.784 38.000 -0.011 0.000 1.249 84 I HN 0.154 nan 8.210 nan 0.000 0.429 85 I N 5.372 125.938 120.570 -0.006 0.000 2.304 85 I HA 0.402 4.571 4.170 -0.000 0.000 0.291 85 I C 0.812 176.925 176.117 -0.006 0.000 1.018 85 I CA 0.006 61.304 61.300 -0.004 0.000 1.260 85 I CB 0.511 38.507 38.000 -0.006 0.000 1.390 85 I HN 0.617 nan 8.210 nan 0.000 0.475 86 G N 5.683 114.482 108.800 -0.002 0.000 2.613 86 G HA2 0.429 4.389 3.960 -0.000 0.000 0.303 86 G HA3 0.429 4.389 3.960 -0.000 0.000 0.303 86 G C 0.824 175.723 174.900 -0.002 0.000 1.312 86 G CA -0.560 44.538 45.100 -0.003 0.000 1.036 86 G HN 0.553 nan 8.290 nan 0.000 0.513 87 R N 0.108 120.607 120.500 -0.001 0.000 2.120 87 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 87 R C 2.379 178.681 176.300 0.003 0.000 1.123 87 R CA 1.432 57.531 56.100 -0.001 0.000 0.975 87 R CB -0.159 30.141 30.300 0.000 0.000 0.866 87 R HN 0.701 nan 8.270 nan 0.000 0.446 88 N N 1.280 119.985 118.700 0.008 0.000 2.205 88 N HA -0.193 4.547 4.740 -0.000 0.000 0.186 88 N C 1.526 177.044 175.510 0.013 0.000 1.015 88 N CA 1.453 54.511 53.050 0.013 0.000 0.862 88 N CB -0.222 38.277 38.487 0.019 0.000 0.986 88 N HN 0.302 nan 8.380 nan 0.000 0.429 89 L N -0.222 121.007 121.223 0.010 0.000 2.357 89 L HA 0.209 4.549 4.340 -0.000 0.000 0.211 89 L C 2.444 179.314 176.870 0.001 0.000 1.075 89 L CA 0.015 54.861 54.840 0.010 0.000 0.830 89 L CB -0.152 41.914 42.059 0.012 0.000 0.996 89 L HN -0.015 nan 8.230 nan 0.000 0.467 90 L N 0.162 121.381 121.223 -0.007 0.000 2.083 90 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 90 L C 2.840 179.698 176.870 -0.019 0.000 1.083 90 L CA 1.897 56.726 54.840 -0.019 0.000 0.752 90 L CB -0.995 41.052 42.059 -0.020 0.000 0.899 90 L HN 0.453 nan 8.230 nan 0.000 0.433 91 T N -3.476 111.073 114.554 -0.008 0.000 2.759 91 T HA -0.225 4.125 4.350 -0.000 0.000 0.269 91 T C 1.828 176.527 174.700 -0.002 0.000 1.042 91 T CA 0.931 63.028 62.100 -0.005 0.000 1.140 91 T CB -0.233 68.635 68.868 0.001 0.000 0.864 91 T HN 0.254 nan 8.240 nan 0.000 0.455 92 Q N 1.279 121.081 119.800 0.004 0.000 2.230 92 Q HA 0.143 4.482 4.340 -0.000 0.000 0.202 92 Q C 2.450 178.464 176.000 0.022 0.000 0.963 92 Q CA 1.076 56.889 55.803 0.015 0.000 0.866 92 Q CB -0.422 28.328 28.738 0.022 0.000 0.931 92 Q HN 0.910 nan 8.270 nan 0.000 0.452 93 I N -3.863 116.708 120.570 0.001 0.000 3.793 93 I HA 0.333 4.503 4.170 -0.000 0.000 0.315 93 I C 0.821 176.899 176.117 -0.065 0.000 1.275 93 I CA 0.658 61.945 61.300 -0.022 0.000 1.214 93 I CB -0.141 37.806 38.000 -0.088 0.000 1.018 93 I HN 0.125 nan 8.210 nan 0.000 0.439 94 G N 1.738 110.517 108.800 -0.035 0.000 2.160 94 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.244 94 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.244 94 G C 0.302 175.170 174.900 -0.053 0.000 1.022 94 G CA 0.005 45.086 45.100 -0.032 0.000 0.741 94 G HN 0.942 nan 8.290 nan 0.000 0.508 95 A N 0.257 123.041 122.820 -0.061 0.000 2.409 95 A HA 0.825 5.144 4.320 -0.000 0.000 0.262 95 A C 0.786 178.350 177.584 -0.033 0.000 1.113 95 A CA 1.054 53.056 52.037 -0.059 0.000 0.790 95 A CB 0.523 19.486 19.000 -0.062 0.000 1.046 95 A HN 1.862 nan 8.150 nan 0.000 0.496 96 T N 0.209 114.746 114.554 -0.028 0.000 2.906 96 T HA 0.682 5.031 4.350 -0.000 0.000 0.295 96 T C -0.521 174.177 174.700 -0.003 0.000 1.075 96 T CA -0.736 61.355 62.100 -0.015 0.000 1.005 96 T CB 0.865 69.722 68.868 -0.019 0.000 1.136 96 T HN 0.414 nan 8.240 nan 0.000 0.498 97 L N 2.141 123.374 121.223 0.016 0.000 2.307 97 L HA 0.557 4.897 4.340 -0.000 0.000 0.282 97 L C 0.083 176.987 176.870 0.056 0.000 1.051 97 L CA -0.821 54.052 54.840 0.055 0.000 0.804 97 L CB 1.004 43.125 42.059 0.105 0.000 1.197 97 L HN 0.674 nan 8.230 nan 0.000 0.431 98 N N 3.685 122.438 118.700 0.087 0.000 2.310 98 N HA 0.649 5.388 4.740 -0.000 0.000 0.292 98 N C -1.218 174.388 175.510 0.161 0.000 1.049 98 N CA -0.302 52.765 53.050 0.028 0.000 0.849 98 N CB 2.813 41.299 38.487 -0.001 0.000 1.532 98 N HN 0.410 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574