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 1bdr_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD SVVAGIELPG 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 0.000 177.315 177.300 0.024 0.000 1.155 1 P CA 0.000 63.121 63.100 0.035 0.000 0.800 1 P CB 0.000 31.720 31.700 0.032 0.000 0.726 2 Q N 0.930 120.748 119.800 0.031 0.000 2.322 2 Q HA 0.523 4.852 4.340 -0.018 0.000 0.256 2 Q C -0.901 175.121 176.000 0.035 0.000 0.960 2 Q CA -0.537 55.286 55.803 0.033 0.000 0.934 2 Q CB 0.430 29.192 28.738 0.041 0.000 1.200 2 Q HN 0.301 nan 8.270 nan 0.000 0.435 3 I N 3.694 124.280 120.570 0.027 0.000 2.336 3 I HA 0.210 4.369 4.170 -0.018 0.000 0.292 3 I C 0.357 176.497 176.117 0.037 0.000 0.991 3 I CA -0.336 60.982 61.300 0.029 0.000 1.227 3 I CB 1.760 39.764 38.000 0.007 0.000 1.366 3 I HN 0.571 nan 8.210 nan 0.000 0.466 4 T N 3.922 118.522 114.554 0.077 0.000 2.909 4 T HA 0.485 4.824 4.350 -0.018 0.000 0.286 4 T C 0.518 175.236 174.700 0.029 0.000 1.002 4 T CA -0.737 61.422 62.100 0.099 0.000 1.074 4 T CB 1.147 70.187 68.868 0.288 0.000 0.984 4 T HN 0.417 nan 8.240 nan 0.000 0.495 5 L N 0.981 122.119 121.223 -0.143 0.000 2.688 5 L HA 0.278 4.607 4.340 -0.018 0.000 0.234 5 L C 0.949 177.695 176.870 -0.206 0.000 1.192 5 L CA -0.415 54.317 54.840 -0.180 0.000 0.984 5 L CB -0.516 41.402 42.059 -0.235 0.000 1.232 5 L HN 0.770 nan 8.230 nan 0.000 0.465 6 W N -0.434 120.859 121.300 -0.010 0.000 2.467 6 W HA -0.000 4.649 4.660 -0.018 0.000 0.275 6 W C 1.395 177.908 176.519 -0.010 0.000 1.239 6 W CA 0.144 57.483 57.345 -0.009 0.000 1.266 6 W CB 0.138 29.594 29.460 -0.006 0.000 1.112 6 W HN 0.125 nan 8.180 nan 0.000 0.576 7 Q N -0.111 119.795 119.800 0.177 0.000 2.359 7 Q HA 0.340 4.669 4.340 -0.018 0.000 0.275 7 Q C -0.505 175.523 176.000 0.046 0.000 1.082 7 Q CA -1.302 54.560 55.803 0.099 0.000 0.849 7 Q CB 1.643 30.437 28.738 0.093 0.000 1.377 7 Q HN -0.109 nan 8.270 nan 0.000 0.452 8 R N 2.486 123.001 120.500 0.025 0.000 2.484 8 R HA 0.059 4.388 4.340 -0.018 0.000 0.293 8 R C -1.759 174.542 176.300 0.002 0.000 1.023 8 R CA -0.664 55.438 56.100 0.004 0.000 1.037 8 R CB 0.313 30.614 30.300 0.001 0.000 0.951 8 R HN 0.229 nan 8.270 nan 0.000 0.418 9 P HA 0.001 nan 4.420 nan 0.000 0.235 9 P C -0.656 176.635 177.300 -0.014 0.000 1.765 9 P CA 0.221 63.315 63.100 -0.011 0.000 1.034 9 P CB 0.126 31.812 31.700 -0.023 0.000 1.984 10 L N 1.875 123.093 121.223 -0.008 0.000 2.395 10 L HA 0.431 4.760 4.340 -0.018 0.000 0.269 10 L C 0.675 177.538 176.870 -0.012 0.000 1.133 10 L CA -0.305 54.529 54.840 -0.011 0.000 0.812 10 L CB 1.710 43.766 42.059 -0.006 0.000 1.125 10 L HN 0.062 nan 8.230 nan 0.000 0.452 11 V N 1.679 121.583 119.914 -0.017 0.000 3.159 11 V HA 0.479 4.588 4.120 -0.018 0.000 0.308 11 V C -0.274 175.810 176.094 -0.016 0.000 1.190 11 V CA -0.369 61.920 62.300 -0.020 0.000 1.037 11 V CB 2.994 34.797 31.823 -0.034 0.000 1.060 11 V HN 0.886 nan 8.190 nan 0.000 0.437 12 T N 5.202 119.749 114.554 -0.012 0.000 2.875 12 T HA 0.670 5.009 4.350 -0.018 0.000 0.284 12 T C -0.364 174.331 174.700 -0.009 0.000 0.995 12 T CA -0.072 62.023 62.100 -0.008 0.000 1.060 12 T CB 0.862 69.729 68.868 -0.002 0.000 0.967 12 T HN 0.700 nan 8.240 nan 0.000 0.476 13 I N -0.644 119.919 120.570 -0.011 0.000 2.785 13 I HA 0.751 4.910 4.170 -0.018 0.000 0.302 13 I C -0.837 175.273 176.117 -0.010 0.000 1.069 13 I CA -1.169 60.124 61.300 -0.011 0.000 1.045 13 I CB 2.334 40.323 38.000 -0.019 0.000 1.236 13 I HN 0.399 nan 8.210 nan 0.000 0.429 14 K N 6.082 126.478 120.400 -0.007 0.000 2.535 14 K HA 0.634 4.943 4.320 -0.018 0.000 0.253 14 K C -1.983 174.608 176.600 -0.014 0.000 0.953 14 K CA -0.618 55.663 56.287 -0.009 0.000 0.863 14 K CB 2.043 34.542 32.500 -0.001 0.000 1.111 14 K HN 0.849 nan 8.250 nan 0.000 0.431 15 I N 2.909 123.465 120.570 -0.024 0.000 2.571 15 I HA 0.324 4.483 4.170 -0.018 0.000 0.289 15 I C 0.489 176.580 176.117 -0.043 0.000 1.115 15 I CA 0.115 61.394 61.300 -0.035 0.000 1.045 15 I CB 1.650 39.621 38.000 -0.048 0.000 1.238 15 I HN 0.908 nan 8.210 nan 0.000 0.424 16 G N 4.553 113.330 108.800 -0.039 0.000 2.233 16 G HA2 -0.198 3.751 3.960 -0.018 0.000 0.270 16 G HA3 -0.198 3.751 3.960 -0.018 0.000 0.270 16 G C 1.058 175.943 174.900 -0.026 0.000 1.011 16 G CA 0.558 45.635 45.100 -0.038 0.000 0.762 16 G HN 2.011 nan 8.290 nan 0.000 0.511 17 G N -2.078 106.711 108.800 -0.019 0.000 2.199 17 G HA2 -0.239 3.710 3.960 -0.018 0.000 0.254 17 G HA3 -0.239 3.710 3.960 -0.018 0.000 0.254 17 G C 0.261 175.151 174.900 -0.015 0.000 0.982 17 G CA 1.074 46.166 45.100 -0.014 0.000 0.632 17 G HN 1.139 nan 8.290 nan 0.000 0.529 18 Q N -0.448 119.339 119.800 -0.022 0.000 2.235 18 Q HA 0.723 5.052 4.340 -0.018 0.000 0.250 18 Q C -0.477 175.511 176.000 -0.021 0.000 0.909 18 Q CA -0.679 55.110 55.803 -0.023 0.000 0.910 18 Q CB 1.784 30.503 28.738 -0.032 0.000 1.223 18 Q HN 0.195 nan 8.270 nan 0.000 0.432 19 L N 3.004 124.217 121.223 -0.017 0.000 2.307 19 L HA 0.510 4.839 4.340 -0.018 0.000 0.284 19 L C -0.851 176.009 176.870 -0.017 0.000 1.023 19 L CA 0.017 54.849 54.840 -0.014 0.000 0.810 19 L CB 0.967 43.020 42.059 -0.009 0.000 1.231 19 L HN 0.460 nan 8.230 nan 0.000 0.423 20 K N 2.857 123.247 120.400 -0.018 0.000 2.522 20 K HA 0.498 4.807 4.320 -0.018 0.000 0.275 20 K C -1.215 175.375 176.600 -0.017 0.000 1.006 20 K CA -0.788 55.487 56.287 -0.019 0.000 0.890 20 K CB 1.891 34.375 32.500 -0.026 0.000 1.475 20 K HN 0.453 nan 8.250 nan 0.000 0.441 21 E N 0.418 120.608 120.200 -0.017 0.000 2.191 21 E HA 0.704 5.043 4.350 -0.018 0.000 0.274 21 E C -1.025 175.563 176.600 -0.019 0.000 0.948 21 E CA -0.894 55.497 56.400 -0.015 0.000 0.802 21 E CB 2.161 31.853 29.700 -0.012 0.000 1.137 21 E HN 0.594 nan 8.360 nan 0.000 0.397 22 A N 2.904 125.712 122.820 -0.020 0.000 2.556 22 A HA 0.529 4.837 4.320 -0.018 0.000 0.294 22 A C -1.291 176.280 177.584 -0.022 0.000 1.091 22 A CA -0.678 51.346 52.037 -0.022 0.000 0.704 22 A CB 1.169 20.154 19.000 -0.025 0.000 1.300 22 A HN 0.575 nan 8.150 nan 0.000 0.406 23 L N 1.409 122.619 121.223 -0.023 0.000 2.326 23 L HA 0.322 4.651 4.340 -0.018 0.000 0.278 23 L C -0.971 175.882 176.870 -0.027 0.000 1.092 23 L CA -0.887 53.939 54.840 -0.024 0.000 0.810 23 L CB 1.131 43.176 42.059 -0.023 0.000 1.153 23 L HN 0.593 nan 8.230 nan 0.000 0.439 24 L N 4.459 125.664 121.223 -0.030 0.000 2.295 24 L HA 0.248 4.577 4.340 -0.018 0.000 0.288 24 L C -0.099 176.752 176.870 -0.032 0.000 1.079 24 L CA 0.328 55.148 54.840 -0.033 0.000 0.830 24 L CB 0.283 42.320 42.059 -0.037 0.000 1.200 24 L HN 0.406 nan 8.230 nan 0.000 0.438 25 D N 1.643 122.025 120.400 -0.029 0.000 2.461 25 D HA 0.141 4.769 4.640 -0.018 0.000 0.240 25 D C 1.163 177.447 176.300 -0.026 0.000 1.094 25 D CA -0.040 53.943 54.000 -0.029 0.000 0.868 25 D CB 1.307 42.092 40.800 -0.025 0.000 1.062 25 D HN 0.626 nan 8.370 nan 0.000 0.530 26 T N -0.219 114.316 114.554 -0.031 0.000 3.007 26 T HA 0.004 4.343 4.350 -0.018 0.000 0.270 26 T C 1.599 176.285 174.700 -0.024 0.000 1.107 26 T CA 0.547 62.631 62.100 -0.028 0.000 1.118 26 T CB 0.131 68.977 68.868 -0.036 0.000 0.889 26 T HN 0.305 nan 8.240 nan 0.000 0.506 27 G N 0.502 109.287 108.800 -0.025 0.000 3.233 27 G HA2 0.545 4.494 3.960 -0.018 0.000 0.227 27 G HA3 0.545 4.494 3.960 -0.018 0.000 0.227 27 G C 0.263 175.156 174.900 -0.011 0.000 1.175 27 G CA -0.031 45.057 45.100 -0.019 0.000 0.781 27 G HN 0.796 nan 8.290 nan 0.000 0.542 28 A N 0.184 122.997 122.820 -0.012 0.000 2.304 28 A HA 0.578 4.887 4.320 -0.018 0.000 0.314 28 A C 0.390 177.970 177.584 -0.006 0.000 1.187 28 A CA -0.531 51.501 52.037 -0.009 0.000 0.810 28 A CB 1.188 20.180 19.000 -0.013 0.000 1.183 28 A HN 0.019 nan 8.150 nan 0.000 0.487 29 D N 0.740 121.139 120.400 -0.002 0.000 2.162 29 D HA -0.002 4.627 4.640 -0.018 0.000 0.203 29 D C -0.136 176.163 176.300 -0.002 0.000 0.967 29 D CA 1.434 55.434 54.000 0.000 0.000 0.840 29 D CB 0.274 41.077 40.800 0.005 0.000 0.972 29 D HN 0.598 nan 8.370 nan 0.000 0.482 30 D N -0.207 120.189 120.400 -0.006 0.000 2.269 30 D HA 0.318 4.947 4.640 -0.018 0.000 0.244 30 D C -0.463 175.830 176.300 -0.012 0.000 0.992 30 D CA -0.344 53.651 54.000 -0.008 0.000 0.894 30 D CB 1.943 42.734 40.800 -0.015 0.000 1.248 30 D HN -0.245 nan 8.370 nan 0.000 0.468 31 S N 0.303 115.997 115.700 -0.011 0.000 2.480 31 S HA 0.471 4.930 4.470 -0.018 0.000 0.286 31 S C -0.389 174.199 174.600 -0.019 0.000 1.180 31 S CA -0.727 57.464 58.200 -0.015 0.000 1.075 31 S CB 1.671 64.863 63.200 -0.013 0.000 0.996 31 S HN 0.293 nan 8.310 nan 0.000 0.487 32 V N 4.902 124.800 119.914 -0.026 0.000 2.569 32 V HA 0.653 4.762 4.120 -0.018 0.000 0.301 32 V C -1.123 174.948 176.094 -0.038 0.000 1.044 32 V CA -0.392 61.888 62.300 -0.033 0.000 0.874 32 V CB 1.605 33.407 31.823 -0.036 0.000 1.002 32 V HN 0.671 nan 8.190 nan 0.000 0.424 33 V N 5.953 125.839 119.914 -0.048 0.000 2.715 33 V HA 0.954 5.063 4.120 -0.018 0.000 0.310 33 V C 0.388 176.445 176.094 -0.061 0.000 1.054 33 V CA -0.037 62.230 62.300 -0.054 0.000 0.928 33 V CB 1.736 33.520 31.823 -0.065 0.000 1.007 33 V HN 1.163 nan 8.190 nan 0.000 0.437 34 A N 1.922 124.709 122.820 -0.055 0.000 2.354 34 A HA 0.791 5.100 4.320 -0.018 0.000 0.321 34 A C 0.878 178.428 177.584 -0.056 0.000 1.125 34 A CA -0.121 51.883 52.037 -0.055 0.000 0.799 34 A CB 1.227 20.200 19.000 -0.044 0.000 1.293 34 A HN 2.189 nan 8.150 nan 0.000 0.452 35 G N -0.068 108.698 108.800 -0.056 0.000 2.249 35 G HA2 -0.165 3.784 3.960 -0.018 0.000 0.273 35 G HA3 -0.165 3.784 3.960 -0.018 0.000 0.273 35 G C 0.013 174.880 174.900 -0.055 0.000 1.036 35 G CA 0.927 45.998 45.100 -0.049 0.000 0.824 35 G HN 1.828 nan 8.290 nan 0.000 0.504 36 I N -3.358 117.166 120.570 -0.076 0.000 2.569 36 I HA 0.778 4.937 4.170 -0.018 0.000 0.296 36 I C -0.085 175.972 176.117 -0.100 0.000 1.028 36 I CA -1.576 59.674 61.300 -0.084 0.000 1.082 36 I CB 2.072 40.011 38.000 -0.102 0.000 1.264 36 I HN 0.069 nan 8.210 nan 0.000 0.429 37 E N 4.851 125.005 120.200 -0.077 0.000 2.105 37 E HA 0.447 4.786 4.350 -0.018 0.000 0.285 37 E C -1.682 174.858 176.600 -0.100 0.000 1.055 37 E CA -0.543 55.819 56.400 -0.062 0.000 0.843 37 E CB 1.127 30.812 29.700 -0.025 0.000 1.067 37 E HN 0.586 nan 8.360 nan 0.000 0.398 38 L N 7.329 128.451 121.223 -0.167 0.000 2.341 38 L HA 0.534 4.863 4.340 -0.018 0.000 0.278 38 L C -2.266 174.579 176.870 -0.041 0.000 1.005 38 L CA -2.013 52.667 54.840 -0.267 0.000 0.818 38 L CB 1.746 43.345 42.059 -0.768 0.000 1.259 38 L HN 0.586 nan 8.230 nan 0.000 0.418 39 P HA 0.635 nan 4.420 nan 0.000 0.279 39 P C -0.168 177.327 177.300 0.325 0.000 1.252 39 P CA 0.004 63.214 63.100 0.184 0.000 0.811 39 P CB 1.756 33.513 31.700 0.095 0.000 1.035 40 G N 1.323 110.283 108.800 0.267 0.000 2.447 40 G HA2 0.008 3.957 3.960 -0.018 0.000 0.220 40 G HA3 0.008 3.957 3.960 -0.018 0.000 0.220 40 G C -0.788 174.190 174.900 0.130 0.000 1.261 40 G CA -0.377 44.839 45.100 0.194 0.000 1.000 40 G HN 0.911 nan 8.290 nan 0.000 0.515 41 R N 0.014 120.510 120.500 -0.006 0.000 2.553 41 R HA 0.869 5.198 4.340 -0.018 0.000 0.263 41 R C 0.178 176.313 176.300 -0.276 0.000 1.066 41 R CA -0.432 55.552 56.100 -0.194 0.000 1.135 41 R CB 0.411 30.599 30.300 -0.187 0.000 1.148 41 R HN 1.515 nan 8.270 nan 0.000 0.558 42 W N -1.576 119.491 121.300 -0.388 0.000 3.146 42 W HA 0.537 5.194 4.660 -0.005 0.000 0.319 42 W C -1.378 175.011 176.519 -0.216 0.000 1.258 42 W CA -0.972 56.118 57.345 -0.425 0.000 1.189 42 W CB 1.043 30.122 29.460 -0.636 0.000 1.412 42 W HN 0.714 nan 8.180 nan 0.000 0.567 43 K N 2.130 122.621 120.400 0.151 0.000 2.203 43 K HA 0.590 4.899 4.320 -0.018 0.000 0.251 43 K C -2.574 174.173 176.600 0.244 0.000 0.944 43 K CA -1.585 54.761 56.287 0.099 0.000 0.829 43 K CB 2.361 34.881 32.500 0.033 0.000 1.125 43 K HN -0.026 nan 8.250 nan 0.000 0.430 44 P HA 0.153 nan 4.420 nan 0.000 0.272 44 P C -1.484 175.848 177.300 0.054 0.000 1.223 44 P CA -0.186 63.007 63.100 0.154 0.000 0.784 44 P CB 0.730 32.515 31.700 0.142 0.000 0.923 45 K N 1.641 122.039 120.400 -0.004 0.000 2.587 45 K HA 0.544 4.853 4.320 -0.018 0.000 0.276 45 K C -1.657 174.844 176.600 -0.165 0.000 0.956 45 K CA -0.603 55.643 56.287 -0.069 0.000 0.857 45 K CB 1.439 33.903 32.500 -0.060 0.000 1.431 45 K HN 0.384 nan 8.250 nan 0.000 0.420 46 M N 4.952 124.361 119.600 -0.319 0.000 2.204 46 M HA 0.391 4.860 4.480 -0.018 0.000 0.293 46 M C -0.871 174.780 176.300 -1.082 0.000 0.994 46 M CA -0.749 54.135 55.300 -0.692 0.000 0.925 46 M CB 1.392 33.612 32.600 -0.633 0.000 1.577 46 M HN 0.532 nan 8.290 nan 0.000 0.439 47 I N 0.197 120.252 120.570 -0.859 0.000 2.493 47 I HA 0.941 5.100 4.170 -0.018 0.000 0.298 47 I C 0.279 176.218 176.117 -0.296 0.000 0.998 47 I CA -0.802 60.194 61.300 -0.507 0.000 1.137 47 I CB 1.926 39.805 38.000 -0.201 0.000 1.310 47 I HN 0.636 nan 8.210 nan 0.000 0.445 48 G N 2.450 111.348 108.800 0.163 0.000 2.416 48 G HA2 0.722 4.670 3.960 -0.018 0.000 0.329 48 G HA3 0.722 4.670 3.960 -0.018 0.000 0.329 48 G C -0.523 174.481 174.900 0.174 0.000 1.173 48 G CA -0.613 44.744 45.100 0.429 0.000 0.929 48 G HN 1.024 nan 8.290 nan 0.000 0.475 49 G N 0.061 108.944 108.800 0.139 0.000 3.251 49 G HA2 0.609 4.558 3.960 -0.018 0.000 0.248 49 G HA3 0.609 4.558 3.960 -0.018 0.000 0.248 49 G C -0.462 174.471 174.900 0.054 0.000 1.320 49 G CA -0.827 44.315 45.100 0.071 0.000 0.982 49 G HN 1.121 nan 8.290 nan 0.000 0.575 50 I N -1.904 118.684 120.570 0.030 0.000 2.441 50 I HA 0.633 4.792 4.170 -0.018 0.000 0.287 50 I C 1.165 177.293 176.117 0.018 0.000 1.049 50 I CA 0.542 61.852 61.300 0.017 0.000 1.381 50 I CB 1.074 39.078 38.000 0.006 0.000 1.409 50 I HN 1.316 nan 8.210 nan 0.000 0.523 51 G N 2.606 111.414 108.800 0.013 0.000 2.176 51 G HA2 0.211 4.160 3.960 -0.018 0.000 0.253 51 G HA3 0.211 4.160 3.960 -0.018 0.000 0.253 51 G C 0.689 175.603 174.900 0.024 0.000 0.979 51 G CA -0.199 44.909 45.100 0.013 0.000 0.641 51 G HN 2.345 nan 8.290 nan 0.000 0.530 52 G N -1.500 107.324 108.800 0.041 0.000 2.352 52 G HA2 0.378 4.327 3.960 -0.018 0.000 0.324 52 G HA3 0.378 4.327 3.960 -0.018 0.000 0.324 52 G C -0.761 174.252 174.900 0.188 0.000 1.249 52 G CA -0.106 45.034 45.100 0.067 0.000 1.053 52 G HN 1.084 nan 8.290 nan 0.000 0.492 53 F N 0.885 120.832 119.950 -0.005 0.000 2.432 53 F HA 0.853 5.368 4.527 -0.020 0.000 0.329 53 F C 1.026 176.822 175.800 -0.007 0.000 1.076 53 F CA -1.288 56.709 58.000 -0.005 0.000 1.018 53 F CB 1.522 40.521 39.000 -0.002 0.000 1.201 53 F HN 0.647 nan 8.300 nan 0.000 0.489 54 I N -0.108 120.516 120.570 0.091 0.000 2.865 54 I HA 0.513 4.672 4.170 -0.018 0.000 0.302 54 I C -1.214 174.840 176.117 -0.105 0.000 1.140 54 I CA -1.073 60.228 61.300 0.002 0.000 1.021 54 I CB 2.494 40.480 38.000 -0.022 0.000 1.233 54 I HN 0.360 nan 8.210 nan 0.000 0.427 55 K N 4.057 124.416 120.400 -0.069 0.000 2.213 55 K HA 0.708 5.017 4.320 -0.018 0.000 0.270 55 K C -0.766 175.769 176.600 -0.108 0.000 1.002 55 K CA -0.580 55.651 56.287 -0.094 0.000 0.868 55 K CB 1.798 34.272 32.500 -0.044 0.000 1.093 55 K HN 0.664 nan 8.250 nan 0.000 0.454 56 V N 0.791 120.628 119.914 -0.127 0.000 3.156 56 V HA 0.653 4.762 4.120 -0.018 0.000 0.311 56 V C -0.996 175.010 176.094 -0.148 0.000 1.208 56 V CA -1.319 60.902 62.300 -0.132 0.000 1.063 56 V CB 1.779 33.541 31.823 -0.101 0.000 1.098 56 V HN 0.701 nan 8.190 nan 0.000 0.452 57 R N 0.837 121.240 120.500 -0.160 0.000 2.387 57 R HA 0.505 4.834 4.340 -0.018 0.000 0.314 57 R C -0.676 175.645 176.300 0.035 0.000 0.958 57 R CA -0.398 55.599 56.100 -0.172 0.000 0.846 57 R CB 1.753 31.724 30.300 -0.548 0.000 1.147 57 R HN 0.858 nan 8.270 nan 0.000 0.447 58 Q N 3.357 123.200 119.800 0.071 0.000 2.337 58 Q HA 0.160 4.489 4.340 -0.018 0.000 0.255 58 Q C -1.312 174.759 176.000 0.119 0.000 0.997 58 Q CA -0.211 55.653 55.803 0.102 0.000 0.925 58 Q CB 0.534 29.310 28.738 0.063 0.000 1.212 58 Q HN 0.535 nan 8.270 nan 0.000 0.436 59 Y N 2.679 123.021 120.300 0.070 0.000 2.341 59 Y HA 0.285 4.828 4.550 -0.011 0.000 0.337 59 Y C -0.381 175.549 175.900 0.049 0.000 1.014 59 Y CA -0.583 57.566 58.100 0.082 0.000 1.111 59 Y CB 1.588 40.084 38.460 0.061 0.000 1.194 59 Y HN 0.653 nan 8.280 nan 0.000 0.462 60 D N 0.945 121.460 120.400 0.192 0.000 2.326 60 D HA 0.295 4.924 4.640 -0.018 0.000 0.248 60 D C -0.840 175.526 176.300 0.109 0.000 1.001 60 D CA -0.500 53.569 54.000 0.116 0.000 0.961 60 D CB 0.928 41.770 40.800 0.070 0.000 1.183 60 D HN 0.448 nan 8.370 nan 0.000 0.502 61 Q N -0.134 119.709 119.800 0.072 0.000 2.431 61 Q HA -0.166 4.163 4.340 -0.018 0.000 0.344 61 Q C -0.800 175.235 176.000 0.058 0.000 1.384 61 Q CA 0.404 56.240 55.803 0.056 0.000 0.984 61 Q CB -0.898 27.868 28.738 0.048 0.000 1.204 61 Q HN 0.289 nan 8.270 nan 0.000 0.392 62 I N 0.996 121.596 120.570 0.051 0.000 2.412 62 I HA 0.321 4.480 4.170 -0.018 0.000 0.296 62 I C 0.202 176.329 176.117 0.016 0.000 0.987 62 I CA -1.060 60.258 61.300 0.031 0.000 1.180 62 I CB 1.263 39.270 38.000 0.011 0.000 1.340 62 I HN 0.218 nan 8.210 nan 0.000 0.455 63 L N 7.828 129.057 121.223 0.010 0.000 2.349 63 L HA 0.520 4.849 4.340 -0.018 0.000 0.275 63 L C -0.611 176.259 176.870 0.000 0.000 1.115 63 L CA 0.310 55.156 54.840 0.008 0.000 0.820 63 L CB 0.400 42.464 42.059 0.009 0.000 1.135 63 L HN 0.269 nan 8.230 nan 0.000 0.445 64 I N 3.744 124.318 120.570 0.005 0.000 2.686 64 I HA 0.421 4.580 4.170 -0.018 0.000 0.295 64 I C -0.695 175.430 176.117 0.014 0.000 1.114 64 I CA -0.514 60.787 61.300 0.002 0.000 1.038 64 I CB 1.793 39.793 38.000 -0.001 0.000 1.238 64 I HN 0.617 nan 8.210 nan 0.000 0.420 65 E N 5.705 125.913 120.200 0.014 0.000 2.182 65 E HA 0.547 4.886 4.350 -0.018 0.000 0.258 65 E C -0.988 175.628 176.600 0.025 0.000 0.879 65 E CA -0.431 55.987 56.400 0.031 0.000 0.754 65 E CB 2.524 32.240 29.700 0.027 0.000 1.162 65 E HN 0.439 nan 8.360 nan 0.000 0.419 66 I N 2.272 122.861 120.570 0.032 0.000 2.328 66 I HA 0.114 4.273 4.170 -0.018 0.000 0.287 66 I C 0.387 176.503 176.117 -0.002 0.000 1.012 66 I CA -0.740 60.558 61.300 -0.003 0.000 1.195 66 I CB 1.324 39.305 38.000 -0.032 0.000 1.350 66 I HN 0.711 nan 8.210 nan 0.000 0.464 67 C N 6.328 125.630 119.300 0.004 0.000 3.563 67 C HA -0.174 4.275 4.460 -0.018 0.000 0.284 67 C C 1.551 176.634 174.990 0.154 0.000 1.356 67 C CA 0.421 59.455 59.018 0.026 0.000 2.166 67 C CB -2.404 25.306 27.740 -0.050 0.000 1.399 67 C HN 1.381 nan 8.230 nan 0.000 0.583 68 G N 1.975 110.856 108.800 0.134 0.000 2.225 68 G HA2 -0.237 3.712 3.960 -0.018 0.000 0.267 68 G HA3 -0.237 3.712 3.960 -0.018 0.000 0.267 68 G C -0.330 174.695 174.900 0.208 0.000 1.024 68 G CA 0.983 46.169 45.100 0.143 0.000 0.784 68 G HN 1.308 nan 8.290 nan 0.000 0.507 69 H N -0.408 118.663 119.070 0.001 0.000 2.529 69 H HA 0.558 5.103 4.556 -0.019 0.000 0.348 69 H C 0.133 175.462 175.328 0.001 0.000 1.079 69 H CA -0.893 55.156 56.048 0.002 0.000 1.198 69 H CB 1.243 31.007 29.762 0.003 0.000 1.521 69 H HN 0.023 nan 8.280 nan 0.000 0.514 70 K N 1.854 122.308 120.400 0.090 0.000 2.234 70 K HA 0.762 5.071 4.320 -0.018 0.000 0.282 70 K C -0.413 176.218 176.600 0.052 0.000 1.039 70 K CA -0.441 55.877 56.287 0.052 0.000 0.928 70 K CB 1.666 34.180 32.500 0.024 0.000 1.039 70 K HN 0.747 nan 8.250 nan 0.000 0.470 71 A N 3.418 126.261 122.820 0.039 0.000 2.606 71 A HA 0.754 5.063 4.320 -0.018 0.000 0.293 71 A C -1.203 176.395 177.584 0.023 0.000 1.082 71 A CA -0.759 51.297 52.037 0.032 0.000 0.685 71 A CB 1.318 20.337 19.000 0.032 0.000 1.284 71 A HN 0.621 nan 8.150 nan 0.000 0.408 72 I N 0.963 121.546 120.570 0.022 0.000 2.512 72 I HA 0.644 4.803 4.170 -0.018 0.000 0.287 72 I C 0.384 176.514 176.117 0.022 0.000 1.069 72 I CA -0.163 61.150 61.300 0.021 0.000 1.056 72 I CB 2.265 40.278 38.000 0.021 0.000 1.229 72 I HN 1.050 nan 8.210 nan 0.000 0.429 73 G N 3.458 112.273 108.800 0.024 0.000 2.570 73 G HA2 0.432 4.381 3.960 -0.018 0.000 0.310 73 G HA3 0.432 4.381 3.960 -0.018 0.000 0.310 73 G C -1.358 173.563 174.900 0.035 0.000 1.266 73 G CA -0.365 44.751 45.100 0.026 0.000 0.825 73 G HN 0.324 nan 8.290 nan 0.000 0.483 74 T N 0.268 114.843 114.554 0.035 0.000 2.806 74 T HA 0.579 4.918 4.350 -0.018 0.000 0.290 74 T C -0.530 174.195 174.700 0.041 0.000 0.966 74 T CA -0.232 61.898 62.100 0.050 0.000 1.060 74 T CB 1.679 70.573 68.868 0.044 0.000 0.927 74 T HN 0.479 nan 8.240 nan 0.000 0.485 75 V N 4.574 124.524 119.914 0.061 0.000 2.531 75 V HA 0.421 4.530 4.120 -0.018 0.000 0.301 75 V C -0.363 175.775 176.094 0.073 0.000 1.034 75 V CA -0.860 61.459 62.300 0.032 0.000 0.865 75 V CB 1.691 33.505 31.823 -0.017 0.000 0.995 75 V HN 0.749 nan 8.190 nan 0.000 0.424 76 L N 5.350 126.594 121.223 0.034 0.000 2.307 76 L HA 0.686 5.015 4.340 -0.018 0.000 0.282 76 L C -0.615 176.256 176.870 0.002 0.000 1.051 76 L CA -0.691 54.172 54.840 0.037 0.000 0.804 76 L CB 1.846 43.901 42.059 -0.007 0.000 1.197 76 L HN 0.336 nan 8.230 nan 0.000 0.431 77 V N 1.904 121.826 119.914 0.013 0.000 2.604 77 V HA 0.968 5.077 4.120 -0.018 0.000 0.305 77 V C 0.326 176.376 176.094 -0.072 0.000 1.043 77 V CA -0.246 62.025 62.300 -0.048 0.000 0.888 77 V CB 1.436 33.215 31.823 -0.073 0.000 0.995 77 V HN 1.018 nan 8.190 nan 0.000 0.429 78 G N 4.618 113.371 108.800 -0.079 0.000 2.333 78 G HA2 0.293 4.242 3.960 -0.018 0.000 0.288 78 G HA3 0.293 4.242 3.960 -0.018 0.000 0.288 78 G C -3.022 171.839 174.900 -0.065 0.000 1.286 78 G CA -0.592 44.456 45.100 -0.087 0.000 0.865 78 G HN 0.421 nan 8.290 nan 0.000 0.506 79 P HA 0.123 nan 4.420 nan 0.000 0.310 79 P C 0.585 177.866 177.300 -0.031 0.000 1.512 79 P CA 0.833 63.909 63.100 -0.040 0.000 0.753 79 P CB -0.222 31.458 31.700 -0.032 0.000 1.608 80 T N -0.072 114.462 114.554 -0.034 0.000 2.913 80 T HA 0.157 4.496 4.350 -0.018 0.000 0.297 80 T C -1.208 173.478 174.700 -0.023 0.000 1.029 80 T CA -1.585 60.499 62.100 -0.027 0.000 1.104 80 T CB 0.391 69.241 68.868 -0.030 0.000 0.964 80 T HN -0.018 nan 8.240 nan 0.000 0.532 81 P HA 0.073 nan 4.420 nan 0.000 0.216 81 P C -0.284 177.006 177.300 -0.017 0.000 1.153 81 P CA 0.525 63.616 63.100 -0.015 0.000 0.844 81 P CB 0.071 31.764 31.700 -0.011 0.000 0.787 82 V N -3.973 115.930 119.914 -0.018 0.000 2.876 82 V HA 0.533 4.641 4.120 -0.018 0.000 0.312 82 V C -0.768 175.313 176.094 -0.023 0.000 1.085 82 V CA -1.379 60.910 62.300 -0.019 0.000 0.945 82 V CB 1.906 33.719 31.823 -0.017 0.000 1.017 82 V HN -0.214 nan 8.190 nan 0.000 0.428 83 N N 2.687 121.372 118.700 -0.025 0.000 2.470 83 N HA 0.520 5.249 4.740 -0.018 0.000 0.268 83 N C -0.684 174.811 175.510 -0.026 0.000 1.136 83 N CA 0.127 53.160 53.050 -0.028 0.000 0.961 83 N CB 1.058 39.527 38.487 -0.030 0.000 1.067 83 N HN 0.748 nan 8.380 nan 0.000 0.468 84 I N 2.929 123.483 120.570 -0.027 0.000 2.378 84 I HA 0.300 4.458 4.170 -0.018 0.000 0.291 84 I C -0.181 175.921 176.117 -0.024 0.000 0.992 84 I CA -0.635 60.651 61.300 -0.024 0.000 1.154 84 I CB 1.470 39.457 38.000 -0.023 0.000 1.315 84 I HN 0.172 nan 8.210 nan 0.000 0.448 85 I N 5.759 126.315 120.570 -0.024 0.000 2.359 85 I HA 0.363 4.522 4.170 -0.018 0.000 0.284 85 I C 0.742 176.847 176.117 -0.021 0.000 1.018 85 I CA 0.018 61.304 61.300 -0.023 0.000 1.173 85 I CB 0.702 38.686 38.000 -0.027 0.000 1.326 85 I HN 0.621 nan 8.210 nan 0.000 0.462 86 G N 5.431 114.221 108.800 -0.016 0.000 2.537 86 G HA2 0.374 4.323 3.960 -0.018 0.000 0.297 86 G HA3 0.374 4.323 3.960 -0.018 0.000 0.297 86 G C 0.904 175.798 174.900 -0.010 0.000 1.310 86 G CA -0.483 44.609 45.100 -0.014 0.000 1.027 86 G HN 0.545 nan 8.290 nan 0.000 0.505 87 R N 0.140 120.636 120.500 -0.007 0.000 2.127 87 R HA -0.140 4.189 4.340 -0.018 0.000 0.238 87 R C 2.333 178.634 176.300 0.001 0.000 1.134 87 R CA 1.456 57.554 56.100 -0.003 0.000 0.975 87 R CB -0.164 30.135 30.300 -0.000 0.000 0.865 87 R HN 0.716 nan 8.270 nan 0.000 0.447 88 N N 0.916 119.617 118.700 0.002 0.000 2.443 88 N HA -0.180 4.549 4.740 -0.018 0.000 0.184 88 N C 1.437 176.951 175.510 0.007 0.000 1.037 88 N CA 1.282 54.335 53.050 0.006 0.000 0.896 88 N CB -0.047 38.445 38.487 0.008 0.000 0.959 88 N HN 0.312 nan 8.380 nan 0.000 0.442 89 L N -0.305 120.920 121.223 0.003 0.000 2.467 89 L HA 0.236 4.565 4.340 -0.018 0.000 0.213 89 L C 2.315 179.185 176.870 -0.000 0.000 1.053 89 L CA -0.028 54.813 54.840 0.003 0.000 0.847 89 L CB -0.044 42.014 42.059 -0.002 0.000 1.075 89 L HN -0.039 nan 8.230 nan 0.000 0.479 90 L N 0.225 121.444 121.223 -0.006 0.000 2.187 90 L HA -0.198 4.131 4.340 -0.018 0.000 0.213 90 L C 2.689 179.559 176.870 -0.000 0.000 1.100 90 L CA 1.875 56.709 54.840 -0.011 0.000 0.765 90 L CB -0.858 41.193 42.059 -0.014 0.000 0.904 90 L HN 0.472 nan 8.230 nan 0.000 0.437 91 T N -3.880 110.678 114.554 0.006 0.000 2.812 91 T HA -0.189 4.150 4.350 -0.018 0.000 0.264 91 T C 1.774 176.486 174.700 0.020 0.000 1.042 91 T CA 0.732 62.840 62.100 0.013 0.000 1.140 91 T CB -0.245 68.631 68.868 0.013 0.000 0.870 91 T HN 0.344 nan 8.240 nan 0.000 0.445 92 Q N 1.067 120.880 119.800 0.021 0.000 2.124 92 Q HA 0.028 4.357 4.340 -0.018 0.000 0.202 92 Q C 2.345 178.373 176.000 0.047 0.000 0.977 92 Q CA 1.505 57.326 55.803 0.030 0.000 0.850 92 Q CB -0.501 28.254 28.738 0.028 0.000 0.901 92 Q HN 0.835 nan 8.270 nan 0.000 0.429 93 I N -3.710 116.888 120.570 0.047 0.000 3.735 93 I HA 0.310 4.469 4.170 -0.018 0.000 0.310 93 I C 0.796 176.960 176.117 0.078 0.000 1.270 93 I CA 0.484 61.834 61.300 0.084 0.000 1.207 93 I CB -0.332 37.674 38.000 0.010 0.000 1.013 93 I HN 0.143 nan 8.210 nan 0.000 0.452 94 G N 1.742 110.571 108.800 0.048 0.000 2.246 94 G HA2 -0.318 3.631 3.960 -0.018 0.000 0.273 94 G HA3 -0.318 3.631 3.960 -0.018 0.000 0.273 94 G C 0.201 175.117 174.900 0.027 0.000 1.055 94 G CA 0.168 45.293 45.100 0.041 0.000 0.851 94 G HN 0.631 nan 8.290 nan 0.000 0.500 95 C N 1.913 121.219 119.300 0.009 0.000 2.585 95 C HA 0.786 5.235 4.460 -0.018 0.000 0.406 95 C C 1.233 176.229 174.990 0.009 0.000 1.312 95 C CA 0.649 59.666 59.018 -0.002 0.000 1.924 95 C CB -0.520 27.207 27.740 -0.022 0.000 2.578 95 C HN 1.005 nan 8.230 nan 0.000 0.580 96 T N 4.533 119.097 114.554 0.016 0.000 2.930 96 T HA 0.656 4.995 4.350 -0.018 0.000 0.290 96 T C -0.925 173.797 174.700 0.036 0.000 1.052 96 T CA -0.898 61.220 62.100 0.029 0.000 1.017 96 T CB 1.431 70.319 68.868 0.034 0.000 1.137 96 T HN 0.501 nan 8.240 nan 0.000 0.511 97 L N 1.940 123.199 121.223 0.061 0.000 2.322 97 L HA 0.575 4.904 4.340 -0.018 0.000 0.281 97 L C -0.646 176.324 176.870 0.167 0.000 1.014 97 L CA -0.626 54.264 54.840 0.083 0.000 0.815 97 L CB 1.020 43.120 42.059 0.068 0.000 1.247 97 L HN 0.749 nan 8.230 nan 0.000 0.421 98 N N 4.643 123.454 118.700 0.185 0.000 2.238 98 N HA 0.724 5.453 4.740 -0.018 0.000 0.302 98 N C -1.371 174.352 175.510 0.354 0.000 1.072 98 N CA -0.166 53.013 53.050 0.215 0.000 0.792 98 N CB 2.672 41.219 38.487 0.100 0.000 1.425 98 N HN 0.468 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.943 119.950 -0.012 0.000 2.286 99 F HA 0.000 4.516 4.527 -0.018 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574