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 3huw_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.296 176.300 -0.007 0.000 0.893 8 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 8 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 9 N N 0.929 119.625 118.700 -0.006 0.000 2.310 9 N HA 0.300 5.040 4.740 0.000 0.000 0.292 9 N C -1.686 173.822 175.510 -0.004 0.000 1.049 9 N CA -0.459 52.587 53.050 -0.006 0.000 0.849 9 N CB 2.755 41.238 38.487 -0.006 0.000 1.532 9 N HN -0.024 nan 8.380 nan 0.000 0.479 10 L N 1.911 123.132 121.223 -0.004 0.000 2.356 10 L HA 0.279 4.619 4.340 0.000 0.000 0.264 10 L C 0.608 177.479 176.870 0.001 0.000 1.029 10 L CA -0.183 54.657 54.840 -0.001 0.000 0.897 10 L CB 0.479 42.537 42.059 -0.002 0.000 1.256 10 L HN 0.474 nan 8.230 nan 0.000 0.444 11 S N 2.596 118.298 115.700 0.003 0.000 2.650 11 S HA -0.171 4.299 4.470 0.000 0.000 0.256 11 S C 1.835 176.442 174.600 0.013 0.000 0.975 11 S CA 0.930 59.135 58.200 0.007 0.000 0.972 11 S CB -0.191 63.013 63.200 0.007 0.000 0.758 11 S HN 0.830 nan 8.310 nan 0.000 0.542 12 A N 1.784 124.612 122.820 0.013 0.000 1.933 12 A HA -0.099 4.222 4.320 0.000 0.000 0.218 12 A C 2.025 179.629 177.584 0.032 0.000 1.175 12 A CA 1.513 53.562 52.037 0.019 0.000 0.628 12 A CB -0.724 18.287 19.000 0.017 0.000 0.814 12 A HN 0.624 nan 8.150 nan 0.000 0.444 13 L N -0.364 120.877 121.223 0.031 0.000 2.256 13 L HA -0.312 4.028 4.340 0.000 0.000 0.218 13 L C 1.980 178.899 176.870 0.082 0.000 1.089 13 L CA 2.678 57.548 54.840 0.050 0.000 0.777 13 L CB -1.393 40.674 42.059 0.013 0.000 0.890 13 L HN 0.487 nan 8.230 nan 0.000 0.439 14 K N -0.327 120.104 120.400 0.052 0.000 2.211 14 K HA -0.219 4.101 4.320 0.000 0.000 0.204 14 K C 2.249 178.880 176.600 0.051 0.000 1.047 14 K CA 0.958 57.273 56.287 0.047 0.000 0.935 14 K CB -0.097 32.420 32.500 0.028 0.000 0.728 14 K HN 0.303 nan 8.250 nan 0.000 0.452 15 R N 0.442 120.975 120.500 0.055 0.000 2.073 15 R HA -0.149 4.191 4.340 0.000 0.000 0.234 15 R C 2.354 178.689 176.300 0.058 0.000 1.134 15 R CA 1.570 57.699 56.100 0.047 0.000 0.952 15 R CB -1.064 29.264 30.300 0.047 0.000 0.850 15 R HN 0.537 nan 8.270 nan 0.000 0.433 16 H N 1.212 120.283 119.070 0.003 0.000 2.270 16 H HA -0.054 4.502 4.556 0.000 0.000 0.299 16 H C 1.912 177.242 175.328 0.003 0.000 1.077 16 H CA 1.875 57.925 56.048 0.003 0.000 1.294 16 H CB 0.162 29.925 29.762 0.002 0.000 1.371 16 H HN 0.078 nan 8.280 nan 0.000 0.491 17 R N 0.341 120.921 120.500 0.133 0.000 2.113 17 R HA -0.203 4.137 4.340 0.000 0.000 0.244 17 R C 2.685 178.964 176.300 -0.035 0.000 1.142 17 R CA 1.884 58.021 56.100 0.061 0.000 0.953 17 R CB -0.424 29.923 30.300 0.078 0.000 0.860 17 R HN 0.539 nan 8.270 nan 0.000 0.438 18 Q N 0.099 119.887 119.800 -0.021 0.000 2.096 18 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 18 Q C 2.313 178.273 176.000 -0.066 0.000 0.982 18 Q CA 1.755 57.540 55.803 -0.030 0.000 0.850 18 Q CB -0.133 28.598 28.738 -0.012 0.000 0.901 18 Q HN 0.263 nan 8.270 nan 0.000 0.422 19 S N 0.311 115.943 115.700 -0.112 0.000 2.370 19 S HA -0.143 4.327 4.470 0.000 0.000 0.226 19 S C 1.936 176.444 174.600 -0.152 0.000 1.033 19 S CA 1.008 59.123 58.200 -0.141 0.000 1.011 19 S CB -0.220 62.858 63.200 -0.203 0.000 0.852 19 S HN 0.316 nan 8.310 nan 0.000 0.457 20 L N 0.703 121.804 121.223 -0.202 0.000 2.017 20 L HA -0.115 4.225 4.340 0.000 0.000 0.208 20 L C 2.615 179.441 176.870 -0.074 0.000 1.073 20 L CA 1.479 56.234 54.840 -0.142 0.000 0.745 20 L CB -0.657 41.324 42.059 -0.130 0.000 0.894 20 L HN 0.209 nan 8.230 nan 0.000 0.432 21 K N 0.095 120.460 120.400 -0.059 0.000 2.057 21 K HA -0.148 4.172 4.320 0.000 0.000 0.207 21 K C 2.375 178.956 176.600 -0.033 0.000 1.049 21 K CA 1.312 57.578 56.287 -0.035 0.000 0.931 21 K CB -0.155 32.330 32.500 -0.026 0.000 0.714 21 K HN 0.253 nan 8.250 nan 0.000 0.440 22 R N 0.552 121.029 120.500 -0.038 0.000 2.062 22 R HA -0.074 4.266 4.340 0.000 0.000 0.231 22 R C 2.502 178.784 176.300 -0.030 0.000 1.136 22 R CA 1.097 57.180 56.100 -0.029 0.000 0.948 22 R CB -0.238 30.046 30.300 -0.027 0.000 0.845 22 R HN 0.164 nan 8.270 nan 0.000 0.430 23 R N 1.152 121.627 120.500 -0.042 0.000 2.115 23 R HA -0.193 4.147 4.340 0.000 0.000 0.239 23 R C 2.260 178.544 176.300 -0.027 0.000 1.133 23 R CA 1.757 57.836 56.100 -0.036 0.000 0.935 23 R CB -0.589 29.682 30.300 -0.049 0.000 0.853 23 R HN 0.238 nan 8.270 nan 0.000 0.433 24 L N 1.344 122.550 121.223 -0.028 0.000 2.046 24 L HA -0.212 4.128 4.340 0.000 0.000 0.208 24 L C 2.508 179.367 176.870 -0.018 0.000 1.077 24 L CA 2.015 56.842 54.840 -0.021 0.000 0.747 24 L CB -0.970 41.077 42.059 -0.020 0.000 0.896 24 L HN 0.355 nan 8.230 nan 0.000 0.432 25 R N 1.001 121.489 120.500 -0.019 0.000 2.171 25 R HA -0.278 4.062 4.340 0.000 0.000 0.232 25 R C 2.083 178.373 176.300 -0.017 0.000 1.116 25 R CA 2.984 59.073 56.100 -0.017 0.000 0.901 25 R CB -0.622 29.668 30.300 -0.017 0.000 0.850 25 R HN 0.799 nan 8.270 nan 0.000 0.431 26 N N -0.232 118.456 118.700 -0.018 0.000 2.216 26 N HA -0.179 4.561 4.740 0.000 0.000 0.183 26 N C 1.862 177.362 175.510 -0.018 0.000 1.017 26 N CA 0.707 53.745 53.050 -0.020 0.000 0.861 26 N CB -0.352 38.123 38.487 -0.021 0.000 0.986 26 N HN 0.265 nan 8.380 nan 0.000 0.428 27 K N 1.440 121.831 120.400 -0.015 0.000 2.077 27 K HA -0.262 4.058 4.320 0.000 0.000 0.213 27 K C 2.096 178.688 176.600 -0.012 0.000 1.051 27 K CA 1.739 58.018 56.287 -0.012 0.000 0.929 27 K CB -0.315 32.178 32.500 -0.011 0.000 0.715 27 K HN 0.286 nan 8.250 nan 0.000 0.451 28 A N 2.390 125.202 122.820 -0.012 0.000 1.837 28 A HA -0.262 4.058 4.320 0.000 0.000 0.216 28 A C 1.951 179.528 177.584 -0.013 0.000 1.210 28 A CA 2.542 54.572 52.037 -0.011 0.000 0.632 28 A CB -0.911 18.082 19.000 -0.011 0.000 0.843 28 A HN 0.604 nan 8.150 nan 0.000 0.448 29 K N -1.164 119.227 120.400 -0.015 0.000 2.362 29 K HA -0.206 4.114 4.320 0.000 0.000 0.202 29 K C 1.811 178.399 176.600 -0.019 0.000 1.045 29 K CA 1.657 57.933 56.287 -0.018 0.000 0.936 29 K CB -0.080 32.407 32.500 -0.022 0.000 0.747 29 K HN 0.242 nan 8.250 nan 0.000 0.467 30 K N 1.782 122.172 120.400 -0.017 0.000 1.991 30 K HA -0.070 4.250 4.320 0.000 0.000 0.207 30 K C 2.303 178.896 176.600 -0.012 0.000 1.045 30 K CA 1.991 58.268 56.287 -0.016 0.000 0.937 30 K CB -0.435 32.057 32.500 -0.014 0.000 0.720 30 K HN 0.383 nan 8.250 nan 0.000 0.438 31 S N 0.579 116.273 115.700 -0.010 0.000 2.402 31 S HA -0.062 4.408 4.470 0.000 0.000 0.229 31 S C 2.238 176.833 174.600 -0.008 0.000 1.021 31 S CA 1.123 59.318 58.200 -0.008 0.000 0.974 31 S CB -0.430 62.766 63.200 -0.006 0.000 0.800 31 S HN 0.317 nan 8.310 nan 0.000 0.484 32 A N 2.431 125.246 122.820 -0.009 0.000 1.986 32 A HA -0.034 4.286 4.320 0.000 0.000 0.220 32 A C 2.154 179.732 177.584 -0.009 0.000 1.171 32 A CA 1.547 53.578 52.037 -0.009 0.000 0.640 32 A CB -0.768 18.225 19.000 -0.011 0.000 0.811 32 A HN 0.504 nan 8.150 nan 0.000 0.451 33 I N 0.168 120.731 120.570 -0.011 0.000 2.076 33 I HA -0.272 3.898 4.170 0.000 0.000 0.237 33 I C 2.324 178.436 176.117 -0.008 0.000 1.059 33 I CA 1.952 63.245 61.300 -0.011 0.000 1.317 33 I CB -1.412 36.581 38.000 -0.012 0.000 1.037 33 I HN 0.397 nan 8.210 nan 0.000 0.398 34 K N 0.389 120.785 120.400 -0.007 0.000 2.089 34 K HA -0.238 4.082 4.320 0.000 0.000 0.210 34 K C 1.965 178.562 176.600 -0.005 0.000 1.048 34 K CA 2.491 58.774 56.287 -0.005 0.000 0.926 34 K CB -0.657 31.840 32.500 -0.005 0.000 0.714 34 K HN 0.588 nan 8.250 nan 0.000 0.448 35 T N 1.010 115.561 114.554 -0.005 0.000 2.614 35 T HA -0.117 4.233 4.350 0.000 0.000 0.263 35 T C 1.946 176.644 174.700 -0.005 0.000 1.055 35 T CA 0.780 62.877 62.100 -0.005 0.000 1.162 35 T CB -0.377 68.488 68.868 -0.005 0.000 0.863 35 T HN -0.073 nan 8.240 nan 0.000 0.414 36 L N 1.842 123.061 121.223 -0.005 0.000 2.012 36 L HA -0.046 4.294 4.340 0.000 0.000 0.210 36 L C 3.032 179.899 176.870 -0.005 0.000 1.073 36 L CA 1.699 56.536 54.840 -0.005 0.000 0.748 36 L CB -1.922 40.133 42.059 -0.006 0.000 0.891 36 L HN 0.374 nan 8.230 nan 0.000 0.431 37 S N -0.416 115.281 115.700 -0.005 0.000 2.365 37 S HA -0.265 4.205 4.470 0.000 0.000 0.225 37 S C 1.991 176.589 174.600 -0.003 0.000 1.039 37 S CA 1.657 59.855 58.200 -0.004 0.000 1.033 37 S CB -0.167 63.030 63.200 -0.005 0.000 0.887 37 S HN 0.377 nan 8.310 nan 0.000 0.447 38 K N 1.265 121.663 120.400 -0.003 0.000 1.991 38 K HA -0.058 4.262 4.320 0.000 0.000 0.207 38 K C 2.270 178.868 176.600 -0.003 0.000 1.045 38 K CA 1.228 57.514 56.287 -0.003 0.000 0.937 38 K CB -0.231 32.268 32.500 -0.002 0.000 0.720 38 K HN 0.155 nan 8.250 nan 0.000 0.438 39 K N 0.233 120.632 120.400 -0.003 0.000 2.184 39 K HA -0.282 4.038 4.320 0.000 0.000 0.210 39 K C 1.798 178.397 176.600 -0.003 0.000 1.048 39 K CA 1.701 57.987 56.287 -0.003 0.000 0.931 39 K CB -0.212 32.286 32.500 -0.003 0.000 0.718 39 K HN 0.277 nan 8.250 nan 0.000 0.465 40 A N 1.678 124.496 122.820 -0.003 0.000 1.825 40 A HA -0.143 4.177 4.320 0.000 0.000 0.214 40 A C 2.113 179.696 177.584 -0.002 0.000 1.206 40 A CA 1.745 53.780 52.037 -0.003 0.000 0.609 40 A CB -0.871 18.127 19.000 -0.003 0.000 0.851 40 A HN 0.518 nan 8.150 nan 0.000 0.445 41 I N -0.892 119.677 120.570 -0.002 0.000 2.479 41 I HA -0.350 3.820 4.170 0.000 0.000 0.258 41 I C 2.315 178.431 176.117 -0.001 0.000 1.165 41 I CA 2.266 63.565 61.300 -0.002 0.000 1.422 41 I CB -0.790 37.209 38.000 -0.001 0.000 1.087 41 I HN 0.525 nan 8.210 nan 0.000 0.441 42 Q N 2.516 122.315 119.800 -0.002 0.000 2.016 42 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 42 Q C 2.136 178.135 176.000 -0.001 0.000 0.978 42 Q CA 1.970 57.772 55.803 -0.001 0.000 0.833 42 Q CB -0.796 27.941 28.738 -0.001 0.000 0.895 42 Q HN 0.582 nan 8.270 nan 0.000 0.427 43 L N 0.440 121.662 121.223 -0.001 0.000 1.971 43 L HA -0.179 4.161 4.340 0.000 0.000 0.215 43 L C 2.586 179.455 176.870 -0.001 0.000 1.072 43 L CA 1.774 56.613 54.840 -0.001 0.000 0.758 43 L CB -1.541 40.517 42.059 -0.002 0.000 0.889 43 L HN 0.508 nan 8.230 nan 0.000 0.433 44 A N -1.109 121.710 122.820 -0.001 0.000 2.139 44 A HA -0.239 4.081 4.320 0.000 0.000 0.221 44 A C 2.267 179.851 177.584 -0.001 0.000 1.159 44 A CA 1.599 53.635 52.037 -0.001 0.000 0.662 44 A CB -0.392 18.608 19.000 -0.001 0.000 0.796 44 A HN 0.490 nan 8.150 nan 0.000 0.463 45 Q N -0.078 119.721 119.800 -0.001 0.000 2.084 45 Q HA -0.085 4.255 4.340 0.000 0.000 0.194 45 Q C 1.918 177.918 176.000 -0.001 0.000 0.969 45 Q CA 1.521 57.324 55.803 -0.001 0.000 0.829 45 Q CB -0.531 28.206 28.738 -0.001 0.000 0.904 45 Q HN 0.772 nan 8.270 nan 0.000 0.464 46 E N -0.051 120.148 120.200 -0.001 0.000 2.339 46 E HA -0.162 4.188 4.350 0.000 0.000 0.201 46 E C -0.064 176.536 176.600 -0.001 0.000 1.015 46 E CA 0.907 57.307 56.400 -0.001 0.000 0.841 46 E CB -0.361 29.338 29.700 -0.001 0.000 0.754 46 E HN 0.601 nan 8.360 nan 0.000 0.508 47 G N 1.271 110.070 108.800 -0.001 0.000 2.452 47 G HA2 -0.185 3.775 3.960 0.000 0.000 0.275 47 G HA3 -0.185 3.775 3.960 0.000 0.000 0.275 47 G C -0.281 174.618 174.900 -0.001 0.000 1.131 47 G CA 0.273 45.373 45.100 -0.001 0.000 1.031 47 G HN 0.060 nan 8.290 nan 0.000 0.511 48 K N -0.883 119.517 120.400 -0.001 0.000 2.280 48 K HA 0.936 5.256 4.320 0.000 0.000 0.234 48 K C 0.846 177.445 176.600 -0.001 0.000 1.028 48 K CA 0.008 56.295 56.287 -0.001 0.000 0.882 48 K CB 1.982 34.481 32.500 -0.001 0.000 1.194 48 K HN 0.661 nan 8.250 nan 0.000 0.458 49 A N 0.294 123.113 122.820 -0.001 0.000 2.290 49 A HA 0.074 4.394 4.320 0.000 0.000 0.204 49 A C 1.577 179.161 177.584 -0.001 0.000 2.001 49 A CA 0.707 52.743 52.037 -0.001 0.000 1.643 49 A CB -0.697 18.303 19.000 -0.001 0.000 1.293 49 A HN 0.729 nan 8.150 nan 0.000 0.474 50 E N 1.320 121.519 120.200 -0.001 0.000 2.113 50 E HA -0.349 4.001 4.350 0.000 0.000 0.210 50 E C 1.507 178.106 176.600 -0.002 0.000 1.040 50 E CA 2.328 58.727 56.400 -0.001 0.000 0.847 50 E CB -0.732 28.968 29.700 -0.001 0.000 0.755 50 E HN 0.781 nan 8.360 nan 0.000 0.459 51 E N 0.819 121.019 120.200 -0.002 0.000 2.285 51 E HA -0.025 4.325 4.350 0.000 0.000 0.194 51 E C 2.139 178.738 176.600 -0.002 0.000 0.997 51 E CA 0.643 57.042 56.400 -0.002 0.000 0.845 51 E CB -0.109 29.590 29.700 -0.002 0.000 0.782 51 E HN 0.384 nan 8.360 nan 0.000 0.491 52 A N 2.124 124.943 122.820 -0.002 0.000 1.851 52 A HA -0.174 4.146 4.320 0.000 0.000 0.216 52 A C 2.219 179.802 177.584 -0.002 0.000 1.195 52 A CA 1.927 53.963 52.037 -0.002 0.000 0.622 52 A CB -0.591 18.408 19.000 -0.001 0.000 0.831 52 A HN 0.314 nan 8.150 nan 0.000 0.444 53 L N -1.579 119.643 121.223 -0.002 0.000 2.509 53 L HA 0.294 4.634 4.340 0.000 0.000 0.222 53 L C 1.815 178.684 176.870 -0.002 0.000 1.123 53 L CA 1.546 56.385 54.840 -0.002 0.000 0.856 53 L CB -0.814 41.244 42.059 -0.002 0.000 0.985 53 L HN 0.291 nan 8.230 nan 0.000 0.456 54 K N 0.585 120.983 120.400 -0.002 0.000 2.362 54 K HA -0.124 4.196 4.320 0.000 0.000 0.202 54 K C 1.598 178.196 176.600 -0.003 0.000 1.045 54 K CA 1.189 57.474 56.287 -0.003 0.000 0.936 54 K CB 0.065 32.563 32.500 -0.002 0.000 0.747 54 K HN 0.306 nan 8.250 nan 0.000 0.467 55 I N 0.030 120.599 120.570 -0.003 0.000 2.729 55 I HA -0.089 4.081 4.170 0.000 0.000 0.256 55 I C 2.217 178.331 176.117 -0.004 0.000 1.115 55 I CA 0.702 62.000 61.300 -0.004 0.000 1.446 55 I CB -1.161 36.837 38.000 -0.003 0.000 1.176 55 I HN 0.298 nan 8.210 nan 0.000 0.446 56 M N 1.227 120.825 119.600 -0.003 0.000 2.103 56 M HA -0.324 4.156 4.480 0.000 0.000 0.255 56 M C 2.416 178.714 176.300 -0.004 0.000 1.074 56 M CA 2.189 57.487 55.300 -0.004 0.000 1.090 56 M CB -0.159 32.440 32.600 -0.003 0.000 1.325 56 M HN 0.031 nan 8.290 nan 0.000 0.403 57 R N 0.099 120.597 120.500 -0.004 0.000 2.070 57 R HA -0.164 4.176 4.340 0.000 0.000 0.233 57 R C 2.262 178.559 176.300 -0.005 0.000 1.137 57 R CA 1.981 58.079 56.100 -0.004 0.000 0.945 57 R CB -0.502 29.796 30.300 -0.004 0.000 0.845 57 R HN 0.300 nan 8.270 nan 0.000 0.430 58 K N 0.583 120.980 120.400 -0.005 0.000 2.097 58 K HA -0.050 4.270 4.320 0.000 0.000 0.206 58 K C 1.815 178.410 176.600 -0.007 0.000 1.049 58 K CA 1.667 57.951 56.287 -0.006 0.000 0.933 58 K CB -0.276 32.221 32.500 -0.006 0.000 0.717 58 K HN 0.194 nan 8.250 nan 0.000 0.442 59 A N 0.681 123.497 122.820 -0.007 0.000 1.854 59 A HA -0.147 4.173 4.320 0.000 0.000 0.214 59 A C 2.157 179.736 177.584 -0.009 0.000 1.192 59 A CA 1.658 53.690 52.037 -0.008 0.000 0.611 59 A CB -0.771 18.225 19.000 -0.006 0.000 0.832 59 A HN 0.577 nan 8.150 nan 0.000 0.442 60 E N 0.109 120.304 120.200 -0.008 0.000 2.086 60 E HA -0.248 4.102 4.350 0.000 0.000 0.200 60 E C 2.111 178.705 176.600 -0.010 0.000 1.012 60 E CA 1.733 58.128 56.400 -0.008 0.000 0.812 60 E CB -0.271 29.426 29.700 -0.006 0.000 0.743 60 E HN 0.540 nan 8.360 nan 0.000 0.453 61 S N 0.235 115.929 115.700 -0.010 0.000 2.414 61 S HA -0.267 4.203 4.470 0.000 0.000 0.238 61 S C 2.030 176.620 174.600 -0.016 0.000 1.055 61 S CA 2.099 60.292 58.200 -0.012 0.000 1.174 61 S CB -0.681 62.513 63.200 -0.010 0.000 1.087 61 S HN 0.421 nan 8.310 nan 0.000 0.428 62 L N 0.869 122.082 121.223 -0.016 0.000 2.129 62 L HA -0.145 4.195 4.340 0.000 0.000 0.212 62 L C 2.383 179.237 176.870 -0.026 0.000 1.087 62 L CA 1.382 56.210 54.840 -0.020 0.000 0.757 62 L CB -0.529 41.519 42.059 -0.017 0.000 0.896 62 L HN 0.455 nan 8.230 nan 0.000 0.434 63 I N -0.547 120.009 120.570 -0.023 0.000 2.072 63 I HA -0.320 3.850 4.170 0.000 0.000 0.235 63 I C 2.196 178.291 176.117 -0.037 0.000 1.058 63 I CA 1.607 62.891 61.300 -0.027 0.000 1.320 63 I CB -0.559 37.430 38.000 -0.018 0.000 1.047 63 I HN 0.295 nan 8.210 nan 0.000 0.397 64 D N 1.049 121.431 120.400 -0.029 0.000 2.133 64 D HA -0.195 4.445 4.640 0.000 0.000 0.195 64 D C 2.101 178.374 176.300 -0.046 0.000 0.997 64 D CA 1.210 55.190 54.000 -0.032 0.000 0.840 64 D CB -0.231 40.558 40.800 -0.019 0.000 0.947 64 D HN 0.275 nan 8.370 nan 0.000 0.452 65 K N 1.060 121.437 120.400 -0.039 0.000 2.015 65 K HA -0.166 4.154 4.320 0.000 0.000 0.216 65 K C 2.211 178.772 176.600 -0.065 0.000 1.052 65 K CA 1.272 57.534 56.287 -0.042 0.000 0.937 65 K CB -0.748 31.733 32.500 -0.032 0.000 0.719 65 K HN 0.111 nan 8.250 nan 0.000 0.446 66 A N 1.261 124.038 122.820 -0.072 0.000 1.933 66 A HA -0.059 4.261 4.320 0.000 0.000 0.218 66 A C 2.401 179.880 177.584 -0.176 0.000 1.175 66 A CA 2.063 54.041 52.037 -0.098 0.000 0.628 66 A CB -0.610 18.343 19.000 -0.077 0.000 0.814 66 A HN 0.356 nan 8.150 nan 0.000 0.444 67 A N 0.054 122.774 122.820 -0.166 0.000 2.024 67 A HA -0.179 4.141 4.320 0.000 0.000 0.220 67 A C 2.000 179.396 177.584 -0.313 0.000 1.164 67 A CA 1.722 53.616 52.037 -0.239 0.000 0.643 67 A CB -0.464 18.474 19.000 -0.102 0.000 0.806 67 A HN 0.583 nan 8.150 nan 0.000 0.451 68 K N -0.804 119.490 120.400 -0.176 0.000 2.113 68 K HA -0.061 4.259 4.320 0.000 0.000 0.208 68 K C 1.171 177.711 176.600 -0.101 0.000 1.047 68 K CA 1.054 57.283 56.287 -0.095 0.000 0.928 68 K CB -0.180 32.288 32.500 -0.053 0.000 0.716 68 K HN 0.529 nan 8.250 nan 0.000 0.446 69 G N -1.470 107.187 108.800 -0.240 0.000 2.911 69 G HA2 0.192 4.152 3.960 0.000 0.000 0.299 69 G HA3 0.192 4.152 3.960 0.000 0.000 0.299 69 G C 0.344 175.126 174.900 -0.197 0.000 1.283 69 G CA -0.209 44.833 45.100 -0.096 0.000 0.805 69 G HN -0.082 nan 8.290 nan 0.000 0.548 70 S N -0.507 115.263 115.700 0.116 0.000 2.575 70 S HA -0.293 4.177 4.470 0.000 0.000 0.304 70 S C 2.167 176.799 174.600 0.053 0.000 1.237 70 S CA 2.628 60.902 58.200 0.122 0.000 1.122 70 S CB -0.953 62.283 63.200 0.059 0.000 1.073 70 S HN 0.759 nan 8.310 nan 0.000 0.450 71 T N 2.038 116.559 114.554 -0.056 0.000 4.399 71 T HA 0.073 4.423 4.350 0.000 0.000 0.207 71 T C 0.984 175.646 174.700 -0.064 0.000 0.948 71 T CA 0.268 62.336 62.100 -0.054 0.000 2.140 71 T CB -0.356 68.468 68.868 -0.073 0.000 1.283 71 T HN 0.276 nan 8.240 nan 0.000 0.301 72 L N 0.934 122.093 121.223 -0.108 0.000 2.452 72 L HA 0.240 4.580 4.340 0.000 0.000 0.267 72 L C 0.315 177.085 176.870 -0.167 0.000 1.188 72 L CA -0.130 54.664 54.840 -0.077 0.000 0.821 72 L CB 0.442 42.462 42.059 -0.066 0.000 1.102 72 L HN 0.525 nan 8.230 nan 0.000 0.470 73 H N 1.736 120.805 119.070 -0.003 0.000 3.590 73 H HA 0.348 4.904 4.556 0.000 0.000 0.318 73 H C -0.266 175.061 175.328 -0.002 0.000 1.648 73 H CA -0.601 55.446 56.048 -0.003 0.000 1.174 73 H CB 0.966 30.727 29.762 -0.003 0.000 1.702 73 H HN 0.432 nan 8.280 nan 0.000 0.713 74 K N 0.095 120.642 120.400 0.244 0.000 2.247 74 K HA -0.275 4.045 4.320 0.000 0.000 0.110 74 K C 1.090 177.733 176.600 0.072 0.000 1.338 74 K CA 1.661 58.009 56.287 0.101 0.000 0.620 74 K CB -1.357 31.174 32.500 0.052 0.000 0.492 74 K HN 0.687 nan 8.250 nan 0.000 1.013 75 N N 1.375 120.101 118.700 0.043 0.000 2.216 75 N HA -0.057 4.683 4.740 0.000 0.000 0.183 75 N C 1.851 177.377 175.510 0.026 0.000 1.017 75 N CA 1.267 54.334 53.050 0.029 0.000 0.861 75 N CB -0.371 38.127 38.487 0.019 0.000 0.986 75 N HN 0.582 nan 8.380 nan 0.000 0.428 76 A N 2.055 124.893 122.820 0.030 0.000 1.916 76 A HA -0.302 4.018 4.320 0.000 0.000 0.224 76 A C 2.490 180.083 177.584 0.014 0.000 1.366 76 A CA 2.910 54.961 52.037 0.023 0.000 0.692 76 A CB -1.310 17.708 19.000 0.030 0.000 0.841 76 A HN 0.389 nan 8.150 nan 0.000 0.480 77 A N -0.961 121.867 122.820 0.014 0.000 1.948 77 A HA 0.053 4.373 4.320 0.000 0.000 0.220 77 A C 2.516 180.101 177.584 0.002 0.000 1.177 77 A CA 2.766 54.803 52.037 0.000 0.000 0.636 77 A CB -1.051 17.944 19.000 -0.009 0.000 0.815 77 A HN 1.391 nan 8.150 nan 0.000 0.449 78 A N -0.672 122.153 122.820 0.008 0.000 1.872 78 A HA -0.092 4.228 4.320 0.000 0.000 0.214 78 A C 2.228 179.815 177.584 0.005 0.000 1.187 78 A CA 1.493 53.534 52.037 0.007 0.000 0.614 78 A CB -0.542 18.464 19.000 0.010 0.000 0.826 78 A HN 0.532 nan 8.150 nan 0.000 0.442 79 R N -0.675 119.829 120.500 0.007 0.000 2.133 79 R HA -0.199 4.141 4.340 0.000 0.000 0.247 79 R C 2.317 178.619 176.300 0.003 0.000 1.151 79 R CA 1.529 57.632 56.100 0.006 0.000 0.971 79 R CB -0.244 30.060 30.300 0.007 0.000 0.866 79 R HN 0.342 nan 8.270 nan 0.000 0.447 80 R N 0.906 121.407 120.500 0.002 0.000 2.080 80 R HA -0.140 4.200 4.340 0.000 0.000 0.236 80 R C 2.203 178.503 176.300 -0.001 0.000 1.137 80 R CA 1.926 58.026 56.100 -0.000 0.000 0.943 80 R CB -0.445 29.853 30.300 -0.003 0.000 0.846 80 R HN 0.322 nan 8.270 nan 0.000 0.431 81 K N 0.786 121.185 120.400 -0.001 0.000 2.057 81 K HA -0.063 4.257 4.320 0.000 0.000 0.207 81 K C 1.599 178.199 176.600 0.000 0.000 1.049 81 K CA 1.606 57.893 56.287 -0.001 0.000 0.931 81 K CB -0.212 32.287 32.500 -0.001 0.000 0.714 81 K HN 0.172 nan 8.250 nan 0.000 0.440 82 S N 0.632 116.333 115.700 0.001 0.000 3.048 82 S HA 0.142 4.612 4.470 0.000 0.000 0.254 82 S C 0.883 175.484 174.600 0.001 0.000 1.084 82 S CA 0.127 58.328 58.200 0.001 0.000 1.195 82 S CB -0.022 63.180 63.200 0.002 0.000 0.870 82 S HN 0.216 nan 8.310 nan 0.000 0.483 83 R N -1.348 119.152 120.500 0.000 0.000 4.897 83 R HA 0.296 4.636 4.340 0.000 0.000 0.090 83 R C 1.586 177.886 176.300 -0.000 0.000 0.661 83 R CA -0.004 56.096 56.100 0.000 0.000 1.205 83 R CB -0.612 29.688 30.300 0.000 0.000 1.492 83 R HN 0.259 nan 8.270 nan 0.000 0.398 84 L N 2.514 123.736 121.223 -0.001 0.000 1.950 84 L HA -0.103 4.237 4.340 0.000 0.000 0.233 84 L C 0.883 177.752 176.870 -0.001 0.000 1.090 84 L CA 2.165 57.004 54.840 -0.002 0.000 0.809 84 L CB -0.742 41.315 42.059 -0.003 0.000 0.905 84 L HN 0.395 nan 8.230 nan 0.000 0.439 85 M N -0.191 119.408 119.600 -0.001 0.000 2.685 85 M HA 0.237 4.717 4.480 0.000 0.000 0.316 85 M C 0.686 176.985 176.300 -0.001 0.000 1.523 85 M CA 0.776 56.076 55.300 -0.001 0.000 1.472 85 M CB 0.445 33.044 32.600 -0.001 0.000 1.525 85 M HN 0.449 nan 8.290 nan 0.000 0.471 86 R N 2.197 122.696 120.500 -0.000 0.000 2.433 86 R HA -0.057 4.283 4.340 0.000 0.000 0.029 86 R C 1.076 177.376 176.300 -0.000 0.000 0.820 86 R CA 0.268 56.368 56.100 -0.000 0.000 3.313 86 R CB -0.461 29.839 30.300 0.000 0.000 0.894 86 R HN 0.508 nan 8.270 nan 0.000 0.556 87 K N 1.297 121.696 120.400 -0.000 0.000 2.116 87 K HA 0.157 4.477 4.320 0.000 0.000 0.203 87 K C 1.640 178.240 176.600 -0.001 0.000 1.052 87 K CA 1.786 58.072 56.287 -0.000 0.000 0.952 87 K CB -0.178 32.322 32.500 -0.000 0.000 0.729 87 K HN 0.166 nan 8.250 nan 0.000 0.446 88 V N 0.934 120.848 119.914 -0.001 0.000 2.546 88 V HA -0.246 3.874 4.120 0.000 0.000 0.254 88 V C 2.485 178.579 176.094 -0.001 0.000 1.076 88 V CA 2.259 64.558 62.300 -0.001 0.000 1.087 88 V CB -0.521 31.302 31.823 -0.001 0.000 0.674 88 V HN 0.352 nan 8.190 nan 0.000 0.470 89 R N -0.464 120.035 120.500 -0.001 0.000 2.156 89 R HA -0.010 4.330 4.340 0.000 0.000 0.207 89 R C 2.190 178.490 176.300 -0.000 0.000 1.040 89 R CA 0.607 56.707 56.100 -0.000 0.000 1.013 89 R CB -0.015 30.285 30.300 -0.000 0.000 0.931 89 R HN 0.554 nan 8.270 nan 0.000 0.465 90 Q N -0.103 119.697 119.800 -0.000 0.000 2.515 90 Q HA -0.015 4.325 4.340 0.000 0.000 0.212 90 Q C 1.310 177.310 176.000 -0.000 0.000 0.970 90 Q CA 0.667 56.470 55.803 -0.000 0.000 0.941 90 Q CB 0.420 29.158 28.738 -0.000 0.000 0.998 90 Q HN 0.385 nan 8.270 nan 0.000 0.518 91 L N -1.132 120.091 121.223 -0.000 0.000 2.600 91 L HA 0.125 4.465 4.340 0.000 0.000 0.213 91 L C 0.824 177.694 176.870 -0.001 0.000 1.045 91 L CA 0.026 54.865 54.840 -0.000 0.000 0.863 91 L CB 0.420 42.479 42.059 -0.001 0.000 1.189 91 L HN 0.083 nan 8.230 nan 0.000 0.484 92 L N 2.680 123.903 121.223 -0.001 0.000 2.672 92 L HA 0.083 4.423 4.340 0.000 0.000 0.238 92 L C 0.753 177.623 176.870 -0.001 0.000 1.392 92 L CA 0.269 55.109 54.840 -0.001 0.000 1.238 92 L CB -0.245 41.814 42.059 -0.001 0.000 1.548 92 L HN 0.387 nan 8.230 nan 0.000 0.423 93 E N -0.234 119.966 120.200 -0.000 0.000 2.513 93 E HA 0.020 4.370 4.350 0.000 0.000 0.159 93 E C 0.143 176.743 176.600 -0.000 0.000 0.884 93 E CA 0.335 56.735 56.400 -0.000 0.000 1.351 93 E CB -0.131 29.569 29.700 -0.000 0.000 1.203 93 E HN 0.187 nan 8.360 nan 0.000 0.584 94 A N 1.047 123.867 122.820 -0.000 0.000 2.577 94 A HA 0.810 5.130 4.320 0.000 0.000 0.280 94 A C 1.160 178.744 177.584 -0.000 0.000 1.331 94 A CA 0.478 52.515 52.037 -0.000 0.000 0.935 94 A CB -0.033 18.967 19.000 -0.000 0.000 1.082 94 A HN 0.936 nan 8.150 nan 0.000 0.525 95 A N -2.595 120.225 122.820 -0.000 0.000 2.420 95 A HA 0.312 4.632 4.320 0.000 0.000 0.220 95 A C 0.912 178.496 177.584 -0.000 0.000 2.886 95 A CA 0.425 52.462 52.037 -0.000 0.000 1.570 95 A CB -1.292 17.708 19.000 -0.000 0.000 0.158 95 A HN 1.537 nan 8.150 nan 0.000 0.550 96 G N -0.887 107.913 108.800 -0.000 0.000 2.971 96 G HA2 0.933 4.893 3.960 0.000 0.000 0.235 96 G HA3 0.933 4.893 3.960 0.000 0.000 0.235 96 G C -0.084 174.816 174.900 -0.000 0.000 1.351 96 G CA -0.354 44.745 45.100 -0.001 0.000 1.039 96 G HN 2.021 nan 8.290 nan 0.000 0.563 97 A N -0.214 122.606 122.820 -0.001 0.000 2.372 97 A HA 0.533 4.853 4.320 0.000 0.000 0.309 97 A C -2.949 174.634 177.584 -0.001 0.000 1.013 97 A CA -0.713 51.323 52.037 -0.001 0.000 0.978 97 A CB 0.844 19.844 19.000 -0.000 0.000 1.174 97 A HN 0.535 nan 8.150 nan 0.000 0.357 98 P HA 0.092 nan 4.420 nan 0.000 0.252 98 P C 0.134 177.434 177.300 -0.001 0.000 1.694 98 P CA 0.235 63.334 63.100 -0.001 0.000 1.163 98 P CB 0.173 31.872 31.700 -0.001 0.000 1.934 99 L N 2.660 123.883 121.223 -0.001 0.000 2.779 99 L HA 0.205 4.545 4.340 0.000 0.000 0.239 99 L C -0.408 176.461 176.870 -0.001 0.000 1.245 99 L CA -0.071 54.769 54.840 -0.001 0.000 1.064 99 L CB -0.088 41.971 42.059 -0.001 0.000 1.350 99 L HN 0.144 nan 8.230 nan 0.000 0.455 100 I N -1.626 118.943 120.570 -0.001 0.000 2.548 100 I HA 0.252 4.423 4.170 0.000 0.000 0.287 100 I C 1.057 177.174 176.117 -0.001 0.000 1.103 100 I CA -0.275 61.025 61.300 -0.001 0.000 1.049 100 I CB 1.714 39.714 38.000 -0.001 0.000 1.232 100 I HN -0.128 nan 8.210 nan 0.000 0.429 101 G N 4.022 112.821 108.800 -0.001 0.000 2.807 101 G HA2 0.129 4.089 3.960 0.000 0.000 0.207 101 G HA3 0.129 4.089 3.960 0.000 0.000 0.207 101 G C 0.728 175.628 174.900 -0.001 0.000 1.151 101 G CA 0.154 45.253 45.100 -0.001 0.000 0.800 101 G HN 0.783 nan 8.290 nan 0.000 0.523 102 G N -0.215 108.584 108.800 -0.001 0.000 2.364 102 G HA2 0.565 4.525 3.960 0.000 0.000 0.267 102 G HA3 0.565 4.525 3.960 0.000 0.000 0.267 102 G C 0.869 175.768 174.900 -0.002 0.000 1.233 102 G CA 0.370 45.469 45.100 -0.002 0.000 0.885 102 G HN 1.035 nan 8.290 nan 0.000 0.490 103 G N 1.197 109.996 108.800 -0.002 0.000 2.726 103 G HA2 0.013 3.973 3.960 0.000 0.000 0.261 103 G HA3 0.013 3.973 3.960 0.000 0.000 0.261 103 G C 0.508 175.407 174.900 -0.001 0.000 1.352 103 G CA -0.161 44.938 45.100 -0.002 0.000 0.906 103 G HN 2.012 nan 8.290 nan 0.000 0.566 104 L N -0.909 120.314 121.223 -0.001 0.000 4.686 104 L HA -0.035 4.305 4.340 0.000 0.000 0.583 104 L C 1.107 177.976 176.870 -0.001 0.000 0.964 104 L CA 0.759 55.598 54.840 -0.001 0.000 0.458 104 L CB -0.142 41.916 42.059 -0.001 0.000 0.332 104 L HN 1.858 nan 8.230 nan 0.000 1.172 105 S N 4.582 120.282 115.700 -0.000 0.000 2.513 105 S HA 0.734 5.204 4.470 0.000 0.000 0.276 105 S C 0.543 175.142 174.600 -0.000 0.000 1.254 105 S CA -0.535 57.664 58.200 -0.000 0.000 1.053 105 S CB 1.674 64.874 63.200 -0.000 0.000 0.958 105 S HN 1.066 nan 8.310 nan 0.000 0.491 106 A N 0.000 122.820 122.820 -0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486