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 1k2b_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRDLM 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 31.722 31.700 0.037 0.000 0.726 2 Q N 0.617 120.429 119.800 0.019 0.000 2.307 2 Q HA 0.675 5.015 4.340 0.001 0.000 0.262 2 Q C -1.046 174.971 176.000 0.028 0.000 0.961 2 Q CA -0.589 55.226 55.803 0.019 0.000 0.882 2 Q CB 0.811 29.566 28.738 0.027 0.000 1.264 2 Q HN 0.345 nan 8.270 nan 0.000 0.446 3 I N 4.108 124.690 120.570 0.021 0.000 2.382 3 I HA 0.277 4.447 4.170 0.001 0.000 0.286 3 I C 0.417 176.549 176.117 0.025 0.000 1.002 3 I CA -0.775 60.541 61.300 0.026 0.000 1.135 3 I CB 1.776 39.782 38.000 0.010 0.000 1.288 3 I HN 0.705 nan 8.210 nan 0.000 0.448 4 T N 3.400 117.988 114.554 0.057 0.000 2.788 4 T HA 0.479 4.830 4.350 0.001 0.000 0.280 4 T C 0.449 175.128 174.700 -0.035 0.000 0.984 4 T CA -0.571 61.552 62.100 0.038 0.000 0.972 4 T CB 1.280 70.269 68.868 0.201 0.000 1.039 4 T HN 0.480 nan 8.240 nan 0.000 0.530 5 L N -0.369 120.718 121.223 -0.227 0.000 2.965 5 L HA 0.339 4.680 4.340 0.001 0.000 0.254 5 L C 0.945 177.667 176.870 -0.247 0.000 1.220 5 L CA -0.544 54.158 54.840 -0.230 0.000 1.023 5 L CB -0.241 41.663 42.059 -0.258 0.000 1.355 5 L HN 0.750 nan 8.230 nan 0.000 0.545 6 W N 0.837 122.134 121.300 -0.006 0.000 2.519 6 W HA 0.011 4.673 4.660 0.002 0.000 0.266 6 W C 1.000 177.515 176.519 -0.007 0.000 1.253 6 W CA 0.244 57.585 57.345 -0.007 0.000 1.274 6 W CB 0.168 29.625 29.460 -0.005 0.000 1.114 6 W HN -0.027 nan 8.180 nan 0.000 0.596 7 K N -0.050 120.454 120.400 0.172 0.000 2.400 7 K HA 0.425 4.746 4.320 0.001 0.000 0.246 7 K C -0.206 176.421 176.600 0.044 0.000 0.995 7 K CA -1.199 55.147 56.287 0.098 0.000 0.840 7 K CB 1.852 34.407 32.500 0.092 0.000 1.293 7 K HN -0.342 nan 8.250 nan 0.000 0.445 8 R N 2.116 122.632 120.500 0.026 0.000 2.585 8 R HA 0.023 4.364 4.340 0.001 0.000 0.275 8 R C -1.940 174.365 176.300 0.008 0.000 1.018 8 R CA -0.972 55.131 56.100 0.006 0.000 1.072 8 R CB 0.026 30.328 30.300 0.003 0.000 0.953 8 R HN 0.292 nan 8.270 nan 0.000 0.419 9 P HA 0.038 nan 4.420 nan 0.000 0.237 9 P C -0.737 176.563 177.300 0.000 0.000 1.788 9 P CA 0.267 63.367 63.100 -0.001 0.000 1.061 9 P CB 0.097 31.790 31.700 -0.012 0.000 1.967 10 L N 2.894 124.120 121.223 0.006 0.000 2.326 10 L HA 0.478 4.819 4.340 0.001 0.000 0.278 10 L C 0.857 177.733 176.870 0.009 0.000 1.092 10 L CA -0.752 54.091 54.840 0.005 0.000 0.810 10 L CB 1.561 43.623 42.059 0.006 0.000 1.153 10 L HN 0.116 nan 8.230 nan 0.000 0.439 11 V N -0.789 119.129 119.914 0.007 0.000 3.130 11 V HA 0.609 4.729 4.120 0.001 0.000 0.310 11 V C -0.211 175.889 176.094 0.010 0.000 1.158 11 V CA -0.641 61.666 62.300 0.012 0.000 1.029 11 V CB 1.931 33.763 31.823 0.015 0.000 1.057 11 V HN 0.643 nan 8.190 nan 0.000 0.436 12 T N 4.332 118.894 114.554 0.014 0.000 2.845 12 T HA 0.718 5.069 4.350 0.001 0.000 0.288 12 T C -0.013 174.694 174.700 0.011 0.000 0.980 12 T CA 0.030 62.135 62.100 0.009 0.000 1.071 12 T CB 0.722 69.595 68.868 0.009 0.000 0.941 12 T HN 0.980 nan 8.240 nan 0.000 0.487 13 I N -0.506 120.066 120.570 0.004 0.000 2.846 13 I HA 0.763 4.934 4.170 0.001 0.000 0.307 13 I C -0.739 175.376 176.117 -0.004 0.000 1.053 13 I CA -1.259 60.043 61.300 0.003 0.000 1.050 13 I CB 2.285 40.283 38.000 -0.003 0.000 1.239 13 I HN 0.355 nan 8.210 nan 0.000 0.439 14 K N 4.863 125.260 120.400 -0.005 0.000 2.463 14 K HA 0.655 4.976 4.320 0.001 0.000 0.255 14 K C -1.883 174.707 176.600 -0.018 0.000 0.942 14 K CA -0.655 55.625 56.287 -0.011 0.000 0.814 14 K CB 2.130 34.625 32.500 -0.008 0.000 1.122 14 K HN 0.815 nan 8.250 nan 0.000 0.425 15 I N 2.515 123.067 120.570 -0.029 0.000 2.607 15 I HA 0.347 4.518 4.170 0.001 0.000 0.290 15 I C 0.483 176.569 176.117 -0.053 0.000 1.129 15 I CA 0.097 61.370 61.300 -0.044 0.000 1.042 15 I CB 1.802 39.767 38.000 -0.057 0.000 1.242 15 I HN 0.892 nan 8.210 nan 0.000 0.421 16 G N 4.461 113.228 108.800 -0.056 0.000 2.203 16 G HA2 -0.199 3.762 3.960 0.001 0.000 0.263 16 G HA3 -0.199 3.762 3.960 0.001 0.000 0.263 16 G C 1.067 175.947 174.900 -0.033 0.000 1.012 16 G CA 0.566 45.634 45.100 -0.053 0.000 0.749 16 G HN 2.059 nan 8.290 nan 0.000 0.512 17 G N -1.589 107.195 108.800 -0.026 0.000 2.179 17 G HA2 -0.252 3.709 3.960 0.001 0.000 0.260 17 G HA3 -0.252 3.709 3.960 0.001 0.000 0.260 17 G C 0.243 175.131 174.900 -0.018 0.000 0.977 17 G CA 1.390 46.480 45.100 -0.018 0.000 0.641 17 G HN 1.543 nan 8.290 nan 0.000 0.533 18 Q N 0.096 119.881 119.800 -0.025 0.000 2.256 18 Q HA 0.673 5.014 4.340 0.001 0.000 0.257 18 Q C -0.323 175.664 176.000 -0.022 0.000 0.936 18 Q CA -1.029 54.761 55.803 -0.023 0.000 0.903 18 Q CB 0.844 29.565 28.738 -0.029 0.000 1.263 18 Q HN 0.138 nan 8.270 nan 0.000 0.440 19 L N 3.591 124.804 121.223 -0.016 0.000 2.371 19 L HA 0.431 4.772 4.340 0.001 0.000 0.272 19 L C -0.215 176.646 176.870 -0.015 0.000 1.124 19 L CA 0.648 55.480 54.840 -0.013 0.000 0.816 19 L CB 1.063 43.116 42.059 -0.009 0.000 1.129 19 L HN 0.670 nan 8.230 nan 0.000 0.448 20 K N 1.273 121.665 120.400 -0.014 0.000 2.522 20 K HA 0.446 4.767 4.320 0.001 0.000 0.275 20 K C -1.338 175.256 176.600 -0.010 0.000 1.006 20 K CA -0.905 55.373 56.287 -0.015 0.000 0.890 20 K CB 2.398 34.884 32.500 -0.022 0.000 1.475 20 K HN 0.497 nan 8.250 nan 0.000 0.441 21 E N 0.661 120.855 120.200 -0.010 0.000 2.183 21 E HA 0.643 4.994 4.350 0.001 0.000 0.271 21 E C -1.672 174.922 176.600 -0.009 0.000 0.919 21 E CA -0.634 55.762 56.400 -0.006 0.000 0.781 21 E CB 1.667 31.364 29.700 -0.004 0.000 1.140 21 E HN 0.631 nan 8.360 nan 0.000 0.402 22 A N 3.571 126.387 122.820 -0.007 0.000 2.566 22 A HA 0.604 4.924 4.320 0.001 0.000 0.292 22 A C -1.851 175.728 177.584 -0.008 0.000 1.112 22 A CA -0.769 51.262 52.037 -0.010 0.000 0.707 22 A CB 1.381 20.375 19.000 -0.011 0.000 1.302 22 A HN 0.548 nan 8.150 nan 0.000 0.409 23 L N 0.896 122.112 121.223 -0.011 0.000 2.296 23 L HA 0.583 4.924 4.340 0.001 0.000 0.286 23 L C -0.909 175.952 176.870 -0.014 0.000 1.023 23 L CA -0.336 54.497 54.840 -0.012 0.000 0.812 23 L CB 1.018 43.068 42.059 -0.014 0.000 1.223 23 L HN 0.596 nan 8.230 nan 0.000 0.421 24 L N 4.929 126.143 121.223 -0.014 0.000 2.456 24 L HA 0.241 4.581 4.340 0.001 0.000 0.277 24 L C -0.414 176.444 176.870 -0.021 0.000 1.124 24 L CA 0.073 54.902 54.840 -0.018 0.000 0.880 24 L CB 0.157 42.204 42.059 -0.020 0.000 1.192 24 L HN 0.595 nan 8.230 nan 0.000 0.463 25 D N 2.078 122.466 120.400 -0.020 0.000 2.464 25 D HA 0.095 4.735 4.640 0.001 0.000 0.243 25 D C 1.227 177.515 176.300 -0.021 0.000 1.104 25 D CA -0.410 53.577 54.000 -0.023 0.000 0.883 25 D CB 1.388 42.173 40.800 -0.024 0.000 1.050 25 D HN 0.574 nan 8.370 nan 0.000 0.524 26 T N -0.202 114.340 114.554 -0.021 0.000 3.051 26 T HA 0.000 4.351 4.350 0.001 0.000 0.269 26 T C 1.630 176.320 174.700 -0.016 0.000 1.127 26 T CA 0.669 62.759 62.100 -0.016 0.000 1.107 26 T CB 0.041 68.903 68.868 -0.011 0.000 0.898 26 T HN 0.301 nan 8.240 nan 0.000 0.517 27 G N 0.441 109.228 108.800 -0.022 0.000 3.042 27 G HA2 0.524 4.484 3.960 0.001 0.000 0.212 27 G HA3 0.524 4.484 3.960 0.001 0.000 0.212 27 G C 0.359 175.243 174.900 -0.027 0.000 1.166 27 G CA -0.010 45.075 45.100 -0.025 0.000 0.767 27 G HN 0.806 nan 8.290 nan 0.000 0.546 28 A N 0.304 123.110 122.820 -0.024 0.000 2.288 28 A HA 0.553 4.874 4.320 0.001 0.000 0.320 28 A C 0.578 178.153 177.584 -0.016 0.000 1.217 28 A CA -0.505 51.517 52.037 -0.024 0.000 0.840 28 A CB 1.005 19.991 19.000 -0.024 0.000 1.179 28 A HN 0.027 nan 8.150 nan 0.000 0.504 29 D N 0.880 121.272 120.400 -0.014 0.000 2.144 29 D HA -0.044 4.596 4.640 0.001 0.000 0.200 29 D C 0.083 176.383 176.300 0.000 0.000 0.978 29 D CA 1.509 55.507 54.000 -0.004 0.000 0.833 29 D CB 0.244 41.044 40.800 0.000 0.000 0.961 29 D HN 0.625 nan 8.370 nan 0.000 0.470 30 D N -0.480 119.920 120.400 -0.001 0.000 2.442 30 D HA 0.268 4.909 4.640 0.001 0.000 0.254 30 D C -0.277 176.023 176.300 0.001 0.000 1.069 30 D CA -0.253 53.750 54.000 0.006 0.000 1.017 30 D CB 1.350 42.157 40.800 0.011 0.000 1.172 30 D HN -0.257 nan 8.370 nan 0.000 0.561 31 T N 0.549 115.108 114.554 0.008 0.000 2.758 31 T HA 0.437 4.788 4.350 0.001 0.000 0.285 31 T C -0.281 174.421 174.700 0.003 0.000 0.981 31 T CA -0.515 61.587 62.100 0.003 0.000 0.965 31 T CB 0.865 69.737 68.868 0.006 0.000 0.927 31 T HN 0.031 nan 8.240 nan 0.000 0.448 32 V N 5.581 125.491 119.914 -0.008 0.000 2.444 32 V HA 0.522 4.642 4.120 0.001 0.000 0.294 32 V C -0.498 175.584 176.094 -0.020 0.000 1.022 32 V CA -0.949 61.345 62.300 -0.011 0.000 0.850 32 V CB 1.506 33.319 31.823 -0.017 0.000 0.992 32 V HN 0.711 nan 8.190 nan 0.000 0.426 33 I N 3.594 124.148 120.570 -0.026 0.000 2.603 33 I HA 0.404 4.575 4.170 0.001 0.000 0.300 33 I C 0.679 176.769 176.117 -0.044 0.000 1.017 33 I CA -0.689 60.587 61.300 -0.039 0.000 1.098 33 I CB 2.071 40.038 38.000 -0.055 0.000 1.279 33 I HN 0.874 nan 8.210 nan 0.000 0.437 34 E N 4.229 124.403 120.200 -0.043 0.000 2.436 34 E HA -0.009 4.342 4.350 0.001 0.000 0.262 34 E C -0.573 175.994 176.600 -0.055 0.000 1.063 34 E CA -0.345 56.030 56.400 -0.042 0.000 0.944 34 E CB 0.444 30.122 29.700 -0.036 0.000 0.950 34 E HN 0.437 nan 8.360 nan 0.000 0.444 35 E N 1.553 121.721 120.200 -0.053 0.000 2.529 35 E HA 0.028 4.378 4.350 0.001 0.000 0.259 35 E C -0.010 176.552 176.600 -0.063 0.000 0.966 35 E CA 0.916 57.278 56.400 -0.064 0.000 0.937 35 E CB 0.234 29.900 29.700 -0.056 0.000 0.923 35 E HN 0.467 nan 8.360 nan 0.000 0.468 36 M N -0.752 118.800 119.600 -0.079 0.000 2.833 36 M HA 0.446 4.927 4.480 0.001 0.000 0.270 36 M C -1.223 175.026 176.300 -0.086 0.000 1.209 36 M CA -0.973 54.282 55.300 -0.076 0.000 0.826 36 M CB 1.750 34.297 32.600 -0.088 0.000 1.657 36 M HN 0.082 nan 8.290 nan 0.000 0.492 37 S N 1.635 117.296 115.700 -0.065 0.000 2.475 37 S HA 0.753 5.224 4.470 0.001 0.000 0.281 37 S C -1.025 173.519 174.600 -0.094 0.000 1.198 37 S CA -0.623 57.551 58.200 -0.042 0.000 1.063 37 S CB 0.992 64.187 63.200 -0.008 0.000 0.972 37 S HN 0.502 nan 8.310 nan 0.000 0.486 38 L N 5.237 126.383 121.223 -0.129 0.000 2.410 38 L HA 0.586 4.927 4.340 0.001 0.000 0.270 38 L C -2.724 174.107 176.870 -0.065 0.000 0.983 38 L CA -2.072 52.615 54.840 -0.256 0.000 0.822 38 L CB 1.368 42.971 42.059 -0.761 0.000 1.285 38 L HN 0.340 nan 8.230 nan 0.000 0.409 39 P HA 0.649 nan 4.420 nan 0.000 0.276 39 P C -0.460 176.943 177.300 0.172 0.000 1.243 39 P CA 0.010 63.161 63.100 0.085 0.000 0.768 39 P CB 0.814 32.539 31.700 0.042 0.000 0.856 40 G N 1.276 110.236 108.800 0.267 0.000 2.339 40 G HA2 0.228 4.189 3.960 0.001 0.000 0.381 40 G HA3 0.228 4.189 3.960 0.001 0.000 0.381 40 G C -1.484 173.611 174.900 0.326 0.000 1.400 40 G CA -1.145 44.135 45.100 0.300 0.000 1.002 40 G HN 0.638 nan 8.290 nan 0.000 0.633 41 R N 0.073 120.667 120.500 0.157 0.000 2.500 41 R HA 0.780 5.120 4.340 0.001 0.000 0.275 41 R C 0.300 176.549 176.300 -0.085 0.000 1.051 41 R CA -0.395 55.700 56.100 -0.010 0.000 1.088 41 R CB 0.498 30.761 30.300 -0.061 0.000 1.063 41 R HN 1.031 nan 8.270 nan 0.000 0.511 42 W N 2.046 123.137 121.300 -0.349 0.000 3.032 42 W HA 0.554 5.214 4.660 0.001 0.000 0.341 42 W C -1.511 174.841 176.519 -0.278 0.000 1.202 42 W CA -1.103 55.917 57.345 -0.542 0.000 1.132 42 W CB 0.901 29.682 29.460 -1.133 0.000 1.465 42 W HN 0.534 nan 8.180 nan 0.000 0.576 43 K N 2.538 123.041 120.400 0.172 0.000 2.427 43 K HA 0.421 4.742 4.320 0.001 0.000 0.252 43 K C -2.641 174.152 176.600 0.321 0.000 0.931 43 K CA -1.789 54.567 56.287 0.114 0.000 0.793 43 K CB 2.845 35.360 32.500 0.025 0.000 1.211 43 K HN 0.018 nan 8.250 nan 0.000 0.426 44 P HA 0.093 nan 4.420 nan 0.000 0.271 44 P C -1.431 175.956 177.300 0.145 0.000 1.220 44 P CA 0.000 63.269 63.100 0.281 0.000 0.768 44 P CB 0.986 32.831 31.700 0.241 0.000 0.848 45 K N 3.039 123.510 120.400 0.118 0.000 2.482 45 K HA 0.604 4.925 4.320 0.001 0.000 0.257 45 K C -1.035 175.620 176.600 0.091 0.000 0.969 45 K CA -0.873 55.468 56.287 0.091 0.000 0.842 45 K CB 1.857 34.407 32.500 0.084 0.000 1.359 45 K HN 0.367 nan 8.250 nan 0.000 0.441 46 M N 5.020 124.683 119.600 0.106 0.000 2.321 46 M HA 0.430 4.910 4.480 0.001 0.000 0.315 46 M C -0.727 175.695 176.300 0.204 0.000 1.052 46 M CA -0.895 54.496 55.300 0.152 0.000 0.936 46 M CB 1.485 34.176 32.600 0.152 0.000 1.639 46 M HN 0.621 nan 8.290 nan 0.000 0.433 47 I N -0.361 120.315 120.570 0.176 0.000 2.892 47 I HA 1.005 5.176 4.170 0.001 0.000 0.306 47 I C -0.214 175.829 176.117 -0.125 0.000 1.078 47 I CA -0.839 60.509 61.300 0.079 0.000 1.032 47 I CB 2.275 40.279 38.000 0.007 0.000 1.229 47 I HN 0.631 nan 8.210 nan 0.000 0.435 48 G N 1.400 109.919 108.800 -0.469 0.000 2.453 48 G HA2 0.762 4.723 3.960 0.001 0.000 0.323 48 G HA3 0.762 4.723 3.960 0.001 0.000 0.323 48 G C -0.708 173.880 174.900 -0.519 0.000 1.198 48 G CA -0.532 43.918 45.100 -1.083 0.000 0.959 48 G HN 1.081 nan 8.290 nan 0.000 0.482 49 G N -0.524 108.013 108.800 -0.438 0.000 3.183 49 G HA2 0.425 4.385 3.960 0.001 0.000 0.247 49 G HA3 0.425 4.385 3.960 0.001 0.000 0.247 49 G C 0.463 175.251 174.900 -0.186 0.000 1.211 49 G CA -0.334 44.626 45.100 -0.232 0.000 0.835 49 G HN 0.530 nan 8.290 nan 0.000 0.604 50 I N 0.658 121.160 120.570 -0.114 0.000 2.353 50 I HA 0.124 4.295 4.170 0.001 0.000 0.248 50 I C 2.454 178.534 176.117 -0.062 0.000 1.119 50 I CA 2.088 63.342 61.300 -0.076 0.000 1.417 50 I CB -0.033 37.935 38.000 -0.053 0.000 1.078 50 I HN 0.465 nan 8.210 nan 0.000 0.421 51 G N -0.924 107.839 108.800 -0.062 0.000 3.088 51 G HA2 0.516 4.477 3.960 0.001 0.000 0.217 51 G HA3 0.516 4.477 3.960 0.001 0.000 0.217 51 G C 0.644 175.533 174.900 -0.018 0.000 1.159 51 G CA 0.472 45.553 45.100 -0.032 0.000 0.760 51 G HN 0.738 nan 8.290 nan 0.000 0.550 52 G N -0.947 107.814 108.800 -0.065 0.000 2.332 52 G HA2 0.277 4.237 3.960 0.001 0.000 0.265 52 G HA3 0.277 4.237 3.960 0.001 0.000 0.265 52 G C -1.547 173.262 174.900 -0.153 0.000 1.329 52 G CA -1.112 43.991 45.100 0.004 0.000 0.949 52 G HN 0.085 nan 8.290 nan 0.000 0.476 53 F N 0.860 120.811 119.950 0.001 0.000 2.458 53 F HA 0.813 5.340 4.527 0.000 0.000 0.330 53 F C 0.929 176.730 175.800 0.002 0.000 1.082 53 F CA -0.591 57.411 58.000 0.002 0.000 0.995 53 F CB 1.875 40.877 39.000 0.004 0.000 1.170 53 F HN 0.610 nan 8.300 nan 0.000 0.478 54 I N -0.386 120.272 120.570 0.147 0.000 2.934 54 I HA 0.573 4.744 4.170 0.001 0.000 0.306 54 I C -1.057 175.116 176.117 0.094 0.000 1.110 54 I CA -1.186 60.167 61.300 0.089 0.000 1.019 54 I CB 2.089 40.105 38.000 0.027 0.000 1.227 54 I HN 0.293 nan 8.210 nan 0.000 0.434 55 K N 3.713 124.152 120.400 0.064 0.000 2.172 55 K HA 0.653 4.973 4.320 0.001 0.000 0.276 55 K C -0.969 175.643 176.600 0.020 0.000 1.013 55 K CA -0.268 56.052 56.287 0.054 0.000 0.913 55 K CB 1.657 34.185 32.500 0.048 0.000 1.055 55 K HN 0.731 nan 8.250 nan 0.000 0.461 56 V N 0.777 120.702 119.914 0.019 0.000 3.130 56 V HA 0.630 4.751 4.120 0.001 0.000 0.310 56 V C -0.802 175.265 176.094 -0.044 0.000 1.158 56 V CA -1.263 61.026 62.300 -0.020 0.000 1.029 56 V CB 1.805 33.633 31.823 0.008 0.000 1.057 56 V HN 0.725 nan 8.190 nan 0.000 0.436 57 R N 1.603 122.020 120.500 -0.139 0.000 2.255 57 R HA 0.459 4.800 4.340 0.001 0.000 0.326 57 R C -0.536 175.759 176.300 -0.008 0.000 0.986 57 R CA -0.384 55.568 56.100 -0.245 0.000 0.847 57 R CB 1.622 31.417 30.300 -0.842 0.000 1.111 57 R HN 0.879 nan 8.270 nan 0.000 0.452 58 Q N 3.515 123.359 119.800 0.074 0.000 2.322 58 Q HA 0.157 4.498 4.340 0.001 0.000 0.256 58 Q C -1.381 174.655 176.000 0.060 0.000 0.960 58 Q CA -0.330 55.534 55.803 0.102 0.000 0.934 58 Q CB 0.604 29.398 28.738 0.094 0.000 1.200 58 Q HN 0.492 nan 8.270 nan 0.000 0.435 59 Y N 2.676 123.041 120.300 0.109 0.000 2.331 59 Y HA 0.291 4.842 4.550 0.001 0.000 0.338 59 Y C -0.138 175.807 175.900 0.075 0.000 0.992 59 Y CA -0.751 57.418 58.100 0.115 0.000 1.121 59 Y CB 1.357 39.867 38.460 0.084 0.000 1.184 59 Y HN 0.585 nan 8.280 nan 0.000 0.469 60 D N 1.845 122.360 120.400 0.191 0.000 2.277 60 D HA 0.142 4.783 4.640 0.001 0.000 0.250 60 D C -0.093 176.278 176.300 0.117 0.000 1.032 60 D CA -0.415 53.660 54.000 0.124 0.000 0.947 60 D CB 1.365 42.213 40.800 0.080 0.000 1.159 60 D HN 0.596 nan 8.370 nan 0.000 0.460 61 Q N -0.048 119.801 119.800 0.083 0.000 2.453 61 Q HA -0.179 4.162 4.340 0.001 0.000 0.294 61 Q C -0.679 175.361 176.000 0.067 0.000 1.295 61 Q CA 0.232 56.074 55.803 0.065 0.000 0.853 61 Q CB -0.532 28.239 28.738 0.056 0.000 1.193 61 Q HN 0.345 nan 8.270 nan 0.000 0.461 62 I N 1.342 121.954 120.570 0.070 0.000 2.395 62 I HA 0.185 4.356 4.170 0.001 0.000 0.289 62 I C 0.945 177.078 176.117 0.026 0.000 1.023 62 I CA -0.165 61.163 61.300 0.048 0.000 1.350 62 I CB 0.784 38.802 38.000 0.031 0.000 1.409 62 I HN 0.185 nan 8.210 nan 0.000 0.507 63 I N 7.320 127.900 120.570 0.017 0.000 2.416 63 I HA 0.306 4.477 4.170 0.001 0.000 0.288 63 I C 0.135 176.253 176.117 0.002 0.000 1.051 63 I CA 0.084 61.391 61.300 0.012 0.000 1.375 63 I CB 0.864 38.870 38.000 0.011 0.000 1.407 63 I HN 0.446 nan 8.210 nan 0.000 0.516 64 I N 6.111 126.685 120.570 0.006 0.000 2.692 64 I HA 0.321 4.492 4.170 0.001 0.000 0.293 64 I C -0.950 175.175 176.117 0.013 0.000 1.200 64 I CA -0.456 60.846 61.300 0.002 0.000 1.036 64 I CB 2.296 40.295 38.000 -0.002 0.000 1.258 64 I HN 0.637 nan 8.210 nan 0.000 0.421 65 E N 7.667 127.874 120.200 0.012 0.000 2.156 65 E HA 0.511 4.862 4.350 0.001 0.000 0.279 65 E C -1.546 175.074 176.600 0.033 0.000 0.965 65 E CA -0.652 55.761 56.400 0.023 0.000 0.789 65 E CB 1.413 31.119 29.700 0.009 0.000 1.098 65 E HN 0.561 nan 8.360 nan 0.000 0.397 66 I N 4.010 124.617 120.570 0.063 0.000 2.411 66 I HA 0.315 4.486 4.170 0.001 0.000 0.284 66 I C 0.234 176.418 176.117 0.112 0.000 1.012 66 I CA -0.405 60.932 61.300 0.062 0.000 1.119 66 I CB 1.698 39.726 38.000 0.046 0.000 1.261 66 I HN 0.806 nan 8.210 nan 0.000 0.448 67 A N 4.789 127.661 122.820 0.086 0.000 2.783 67 A HA -0.084 4.237 4.320 0.001 0.000 0.292 67 A C 1.446 179.129 177.584 0.164 0.000 1.495 67 A CA 0.980 53.087 52.037 0.116 0.000 0.787 67 A CB -1.867 17.203 19.000 0.117 0.000 1.017 67 A HN 1.872 nan 8.150 nan 0.000 0.516 68 G N -2.362 106.478 108.800 0.067 0.000 2.159 68 G HA2 -0.255 3.705 3.960 0.001 0.000 0.256 68 G HA3 -0.255 3.705 3.960 0.001 0.000 0.256 68 G C -0.082 174.704 174.900 -0.190 0.000 0.977 68 G CA 0.683 45.755 45.100 -0.046 0.000 0.652 68 G HN 1.588 nan 8.290 nan 0.000 0.531 69 H N -0.242 118.828 119.070 -0.000 0.000 2.469 69 H HA 0.528 5.085 4.556 0.001 0.000 0.342 69 H C -0.074 175.254 175.328 -0.000 0.000 1.115 69 H CA -0.673 55.375 56.048 0.000 0.000 1.204 69 H CB 2.073 31.836 29.762 0.001 0.000 1.492 69 H HN 0.087 nan 8.280 nan 0.000 0.499 70 K N 1.554 121.998 120.400 0.074 0.000 2.205 70 K HA 0.558 4.879 4.320 0.001 0.000 0.279 70 K C -1.122 175.512 176.600 0.057 0.000 1.027 70 K CA -0.464 55.852 56.287 0.049 0.000 0.932 70 K CB 0.881 33.393 32.500 0.020 0.000 1.032 70 K HN 0.756 nan 8.250 nan 0.000 0.466 71 A N 4.343 127.188 122.820 0.042 0.000 2.498 71 A HA 0.762 5.083 4.320 0.001 0.000 0.298 71 A C -1.293 176.307 177.584 0.027 0.000 1.075 71 A CA -0.796 51.262 52.037 0.035 0.000 0.714 71 A CB 0.904 19.923 19.000 0.032 0.000 1.299 71 A HN 0.642 nan 8.150 nan 0.000 0.407 72 I N 1.647 122.233 120.570 0.026 0.000 2.497 72 I HA 0.629 4.800 4.170 0.001 0.000 0.284 72 I C 0.407 176.543 176.117 0.030 0.000 1.060 72 I CA -0.132 61.184 61.300 0.027 0.000 1.071 72 I CB 1.875 39.890 38.000 0.026 0.000 1.216 72 I HN 0.953 nan 8.210 nan 0.000 0.442 73 G N 3.141 111.962 108.800 0.035 0.000 2.490 73 G HA2 0.338 4.298 3.960 0.001 0.000 0.308 73 G HA3 0.338 4.298 3.960 0.001 0.000 0.308 73 G C -1.139 173.793 174.900 0.054 0.000 1.286 73 G CA -0.471 44.653 45.100 0.041 0.000 0.825 73 G HN 0.250 nan 8.290 nan 0.000 0.479 74 T N 0.550 115.138 114.554 0.057 0.000 2.853 74 T HA 0.453 4.804 4.350 0.001 0.000 0.298 74 T C -0.169 174.573 174.700 0.071 0.000 0.978 74 T CA 0.201 62.347 62.100 0.075 0.000 1.152 74 T CB 1.000 69.907 68.868 0.065 0.000 0.914 74 T HN 0.511 nan 8.240 nan 0.000 0.539 75 V N 5.517 125.492 119.914 0.101 0.000 2.531 75 V HA 0.415 4.536 4.120 0.001 0.000 0.301 75 V C -0.157 176.014 176.094 0.128 0.000 1.034 75 V CA -0.889 61.456 62.300 0.075 0.000 0.865 75 V CB 1.672 33.510 31.823 0.025 0.000 0.995 75 V HN 0.723 nan 8.190 nan 0.000 0.424 76 L N 5.213 126.485 121.223 0.081 0.000 2.295 76 L HA 0.655 4.996 4.340 0.001 0.000 0.285 76 L C -0.608 176.291 176.870 0.049 0.000 1.035 76 L CA -0.778 54.113 54.840 0.085 0.000 0.806 76 L CB 1.778 43.866 42.059 0.048 0.000 1.214 76 L HN 0.325 nan 8.230 nan 0.000 0.426 77 V N 2.359 122.307 119.914 0.057 0.000 2.384 77 V HA 0.896 5.017 4.120 0.001 0.000 0.287 77 V C 0.407 176.470 176.094 -0.051 0.000 1.020 77 V CA -0.215 62.077 62.300 -0.014 0.000 0.850 77 V CB 1.232 33.039 31.823 -0.028 0.000 0.987 77 V HN 1.005 nan 8.190 nan 0.000 0.436 78 G N 5.126 113.896 108.800 -0.050 0.000 2.489 78 G HA2 0.500 4.460 3.960 0.001 0.000 0.305 78 G HA3 0.500 4.460 3.960 0.001 0.000 0.305 78 G C -3.135 171.742 174.900 -0.040 0.000 1.311 78 G CA -0.656 44.413 45.100 -0.051 0.000 0.813 78 G HN 0.375 nan 8.290 nan 0.000 0.480 79 P HA 0.168 nan 4.420 nan 0.000 0.231 79 P C 0.136 177.423 177.300 -0.023 0.000 1.756 79 P CA 0.367 63.452 63.100 -0.024 0.000 0.990 79 P CB -0.132 31.558 31.700 -0.017 0.000 1.973 80 T N 2.066 116.604 114.554 -0.026 0.000 2.882 80 T HA 0.289 4.639 4.350 0.001 0.000 0.287 80 T C -0.865 173.821 174.700 -0.024 0.000 0.992 80 T CA -1.993 60.091 62.100 -0.027 0.000 1.076 80 T CB 0.643 69.494 68.868 -0.028 0.000 0.961 80 T HN 0.065 nan 8.240 nan 0.000 0.490 81 P HA -0.001 nan 4.420 nan 0.000 0.218 81 P C 0.397 177.685 177.300 -0.020 0.000 1.148 81 P CA 0.989 64.076 63.100 -0.020 0.000 0.822 81 P CB -0.169 31.518 31.700 -0.021 0.000 0.784 82 V N -4.455 115.446 119.914 -0.022 0.000 3.147 82 V HA 0.516 4.636 4.120 0.001 0.000 0.306 82 V C -1.071 175.009 176.094 -0.022 0.000 1.209 82 V CA -1.458 60.830 62.300 -0.020 0.000 1.023 82 V CB 1.812 33.624 31.823 -0.018 0.000 1.059 82 V HN -0.219 nan 8.190 nan 0.000 0.435 83 N N 3.507 122.194 118.700 -0.021 0.000 2.475 83 N HA 0.494 5.234 4.740 0.001 0.000 0.267 83 N C -0.314 175.184 175.510 -0.020 0.000 1.169 83 N CA 0.208 53.245 53.050 -0.022 0.000 0.947 83 N CB 0.883 39.357 38.487 -0.022 0.000 1.061 83 N HN 0.961 nan 8.380 nan 0.000 0.466 84 I N -0.886 119.672 120.570 -0.020 0.000 2.498 84 I HA 0.475 4.645 4.170 0.001 0.000 0.290 84 I C -0.827 175.280 176.117 -0.015 0.000 1.032 84 I CA -0.976 60.313 61.300 -0.019 0.000 1.073 84 I CB 1.736 39.723 38.000 -0.022 0.000 1.251 84 I HN 0.048 nan 8.210 nan 0.000 0.426 85 I N 5.540 126.102 120.570 -0.014 0.000 2.297 85 I HA 0.423 4.594 4.170 0.001 0.000 0.291 85 I C 1.030 177.140 176.117 -0.012 0.000 1.033 85 I CA 0.146 61.439 61.300 -0.011 0.000 1.253 85 I CB 0.508 38.503 38.000 -0.010 0.000 1.396 85 I HN 0.878 nan 8.210 nan 0.000 0.476 86 G N 5.875 114.669 108.800 -0.009 0.000 2.525 86 G HA2 0.329 4.290 3.960 0.001 0.000 0.287 86 G HA3 0.329 4.290 3.960 0.001 0.000 0.287 86 G C 0.914 175.810 174.900 -0.007 0.000 1.350 86 G CA -0.502 44.593 45.100 -0.009 0.000 1.039 86 G HN 0.574 nan 8.290 nan 0.000 0.513 87 R N -0.149 120.347 120.500 -0.006 0.000 2.120 87 R HA -0.095 4.245 4.340 0.001 0.000 0.234 87 R C 2.195 178.495 176.300 -0.001 0.000 1.123 87 R CA 1.494 57.591 56.100 -0.005 0.000 0.975 87 R CB -0.143 30.154 30.300 -0.004 0.000 0.866 87 R HN 0.764 nan 8.270 nan 0.000 0.446 88 D N 0.807 121.209 120.400 0.004 0.000 2.182 88 D HA -0.198 4.442 4.640 0.001 0.000 0.201 88 D C 1.629 177.934 176.300 0.009 0.000 0.986 88 D CA 1.250 55.255 54.000 0.009 0.000 0.847 88 D CB -0.099 40.710 40.800 0.015 0.000 0.942 88 D HN 0.304 nan 8.370 nan 0.000 0.467 89 L N -0.959 120.268 121.223 0.006 0.000 2.470 89 L HA 0.195 4.536 4.340 0.001 0.000 0.219 89 L C 2.789 179.658 176.870 -0.002 0.000 1.071 89 L CA -0.027 54.817 54.840 0.006 0.000 0.850 89 L CB -0.161 41.903 42.059 0.008 0.000 1.040 89 L HN -0.122 nan 8.230 nan 0.000 0.475 90 M N 0.228 119.822 119.600 -0.010 0.000 2.213 90 M HA -0.155 4.326 4.480 0.001 0.000 0.263 90 M C 2.411 178.697 176.300 -0.024 0.000 1.062 90 M CA 2.266 57.552 55.300 -0.022 0.000 1.105 90 M CB -0.573 32.013 32.600 -0.023 0.000 1.385 90 M HN 0.406 nan 8.290 nan 0.000 0.417 91 T N -1.760 112.786 114.554 -0.013 0.000 2.821 91 T HA -0.155 4.196 4.350 0.001 0.000 0.267 91 T C 1.662 176.357 174.700 -0.007 0.000 1.046 91 T CA 1.026 63.119 62.100 -0.011 0.000 1.139 91 T CB -0.441 68.424 68.868 -0.004 0.000 0.871 91 T HN 0.464 nan 8.240 nan 0.000 0.454 92 Q N 1.069 120.869 119.800 -0.001 0.000 2.170 92 Q HA 0.014 4.355 4.340 0.001 0.000 0.203 92 Q C 2.343 178.350 176.000 0.012 0.000 0.976 92 Q CA 1.515 57.323 55.803 0.010 0.000 0.858 92 Q CB -0.499 28.250 28.738 0.018 0.000 0.907 92 Q HN 0.854 nan 8.270 nan 0.000 0.433 93 I N -3.891 116.673 120.570 -0.010 0.000 3.812 93 I HA 0.351 4.521 4.170 0.001 0.000 0.320 93 I C 0.799 176.865 176.117 -0.085 0.000 1.276 93 I CA 0.461 61.738 61.300 -0.038 0.000 1.164 93 I CB -0.103 37.839 38.000 -0.097 0.000 1.009 93 I HN 0.138 nan 8.210 nan 0.000 0.431 94 G N 1.765 110.537 108.800 -0.047 0.000 2.176 94 G HA2 -0.228 3.733 3.960 0.001 0.000 0.252 94 G HA3 -0.228 3.733 3.960 0.001 0.000 0.252 94 G C 0.336 175.199 174.900 -0.063 0.000 1.024 94 G CA 0.076 45.150 45.100 -0.045 0.000 0.755 94 G HN 0.951 nan 8.290 nan 0.000 0.507 95 A N 0.155 122.934 122.820 -0.069 0.000 2.401 95 A HA 0.819 5.140 4.320 0.001 0.000 0.259 95 A C 0.784 178.343 177.584 -0.040 0.000 1.103 95 A CA 1.059 53.058 52.037 -0.064 0.000 0.789 95 A CB 0.535 19.496 19.000 -0.065 0.000 1.035 95 A HN 1.806 nan 8.150 nan 0.000 0.491 96 T N 0.128 114.661 114.554 -0.035 0.000 2.901 96 T HA 0.673 5.024 4.350 0.001 0.000 0.293 96 T C -0.511 174.180 174.700 -0.016 0.000 1.084 96 T CA -0.737 61.347 62.100 -0.027 0.000 1.008 96 T CB 0.933 69.781 68.868 -0.033 0.000 1.170 96 T HN 0.439 nan 8.240 nan 0.000 0.509 97 L N 1.896 123.117 121.223 -0.004 0.000 2.307 97 L HA 0.584 4.925 4.340 0.001 0.000 0.282 97 L C -0.121 176.754 176.870 0.009 0.000 1.051 97 L CA -0.819 54.040 54.840 0.031 0.000 0.804 97 L CB 1.076 43.181 42.059 0.075 0.000 1.197 97 L HN 0.711 nan 8.230 nan 0.000 0.431 98 N N 3.671 122.397 118.700 0.043 0.000 2.264 98 N HA 0.635 5.376 4.740 0.001 0.000 0.288 98 N C -1.316 174.259 175.510 0.108 0.000 1.094 98 N CA -0.331 52.700 53.050 -0.032 0.000 0.817 98 N CB 2.925 41.393 38.487 -0.032 0.000 1.604 98 N HN 0.425 nan 8.380 nan 0.000 0.473 99 F N 0.000 119.937 119.950 -0.022 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574