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 3oi2_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 0.000 176.302 176.300 0.003 0.000 0.893 8 R CA 0.000 56.101 56.100 0.002 0.000 0.921 8 R CB 0.000 30.302 30.300 0.003 0.000 0.687 9 N N 3.690 122.393 118.700 0.005 0.000 2.305 9 N HA 0.077 4.817 4.740 0.000 0.000 0.232 9 N C -0.750 174.763 175.510 0.006 0.000 1.274 9 N CA 0.467 53.521 53.050 0.007 0.000 0.870 9 N CB 1.215 39.708 38.487 0.010 0.000 1.105 9 N HN 0.083 nan 8.380 nan 0.000 0.436 10 L N 1.086 122.314 121.223 0.008 0.000 2.620 10 L HA 0.144 4.484 4.340 0.000 0.000 0.261 10 L C -0.306 176.571 176.870 0.011 0.000 0.978 10 L CA -0.263 54.581 54.840 0.007 0.000 0.897 10 L CB 1.251 43.312 42.059 0.004 0.000 1.207 10 L HN 0.607 nan 8.230 nan 0.000 0.425 11 S N 3.288 118.995 115.700 0.012 0.000 3.137 11 S HA 0.030 4.500 4.470 0.000 0.000 0.231 11 S C 1.202 175.812 174.600 0.017 0.000 0.743 11 S CA 0.884 59.093 58.200 0.015 0.000 1.820 11 S CB -0.444 62.763 63.200 0.012 0.000 1.375 11 S HN 0.699 nan 8.310 nan 0.000 0.612 12 A N 0.729 123.561 122.820 0.020 0.000 2.508 12 A HA 0.350 4.670 4.320 0.000 0.000 0.250 12 A C 1.354 178.963 177.584 0.042 0.000 1.208 12 A CA -0.227 51.824 52.037 0.024 0.000 0.960 12 A CB 0.095 19.104 19.000 0.014 0.000 1.099 12 A HN 0.518 nan 8.150 nan 0.000 0.542 13 L N 0.535 121.787 121.223 0.049 0.000 2.131 13 L HA -0.090 4.250 4.340 0.000 0.000 0.210 13 L C 2.193 179.115 176.870 0.086 0.000 1.092 13 L CA 2.138 57.030 54.840 0.086 0.000 0.759 13 L CB -0.808 41.294 42.059 0.072 0.000 0.903 13 L HN 0.507 nan 8.230 nan 0.000 0.435 14 K N -0.417 120.012 120.400 0.049 0.000 2.211 14 K HA -0.184 4.136 4.320 0.000 0.000 0.204 14 K C 2.328 178.954 176.600 0.043 0.000 1.047 14 K CA 0.976 57.283 56.287 0.034 0.000 0.935 14 K CB 0.006 32.519 32.500 0.021 0.000 0.728 14 K HN 0.033 nan 8.250 nan 0.000 0.452 15 R N 0.026 120.561 120.500 0.059 0.000 2.092 15 R HA -0.093 4.247 4.340 0.000 0.000 0.231 15 R C 2.167 178.533 176.300 0.109 0.000 1.119 15 R CA 1.649 57.787 56.100 0.063 0.000 0.970 15 R CB -0.824 29.506 30.300 0.050 0.000 0.864 15 R HN 0.574 nan 8.270 nan 0.000 0.440 16 H N 0.493 119.565 119.070 0.003 0.000 2.261 16 H HA -0.035 4.521 4.556 0.000 0.000 0.301 16 H C 1.892 177.222 175.328 0.003 0.000 1.067 16 H CA 1.424 57.473 56.048 0.003 0.000 1.297 16 H CB 0.235 29.999 29.762 0.002 0.000 1.377 16 H HN 0.040 nan 8.280 nan 0.000 0.492 17 R N 0.241 120.702 120.500 -0.065 0.000 2.198 17 R HA -0.239 4.101 4.340 0.000 0.000 0.258 17 R C 2.539 178.792 176.300 -0.079 0.000 1.173 17 R CA 2.113 58.139 56.100 -0.123 0.000 0.991 17 R CB -0.224 30.044 30.300 -0.053 0.000 0.879 17 R HN 0.636 nan 8.270 nan 0.000 0.460 18 Q N -0.438 119.348 119.800 -0.024 0.000 2.020 18 Q HA -0.120 4.220 4.340 0.000 0.000 0.198 18 Q C 2.262 178.256 176.000 -0.009 0.000 0.974 18 Q CA 1.465 57.263 55.803 -0.009 0.000 0.829 18 Q CB -0.211 28.534 28.738 0.013 0.000 0.894 18 Q HN 0.216 nan 8.270 nan 0.000 0.433 19 S N 0.881 116.591 115.700 0.016 0.000 2.378 19 S HA -0.242 4.228 4.470 0.000 0.000 0.229 19 S C 1.791 176.382 174.600 -0.016 0.000 1.052 19 S CA 1.274 59.494 58.200 0.034 0.000 1.084 19 S CB -0.488 62.789 63.200 0.130 0.000 0.950 19 S HN 0.353 nan 8.310 nan 0.000 0.440 20 L N 1.093 122.260 121.223 -0.093 0.000 1.929 20 L HA -0.274 4.066 4.340 0.000 0.000 0.229 20 L C 2.589 179.427 176.870 -0.054 0.000 1.086 20 L CA 2.404 57.179 54.840 -0.108 0.000 0.798 20 L CB -0.660 41.296 42.059 -0.172 0.000 0.898 20 L HN 0.397 nan 8.230 nan 0.000 0.436 21 K N -0.576 119.795 120.400 -0.049 0.000 2.030 21 K HA -0.300 4.020 4.320 0.000 0.000 0.222 21 K C 2.029 178.619 176.600 -0.017 0.000 1.056 21 K CA 2.312 58.582 56.287 -0.029 0.000 0.957 21 K CB -0.455 32.031 32.500 -0.024 0.000 0.727 21 K HN 0.365 nan 8.250 nan 0.000 0.452 22 R N 0.524 121.018 120.500 -0.010 0.000 2.080 22 R HA -0.159 4.181 4.340 0.000 0.000 0.236 22 R C 2.586 178.886 176.300 0.001 0.000 1.137 22 R CA 1.723 57.823 56.100 -0.001 0.000 0.943 22 R CB -0.400 29.905 30.300 0.008 0.000 0.846 22 R HN 0.263 nan 8.270 nan 0.000 0.431 23 R N 1.242 121.744 120.500 0.002 0.000 2.097 23 R HA -0.177 4.163 4.340 0.000 0.000 0.236 23 R C 2.320 178.620 176.300 -0.001 0.000 1.135 23 R CA 1.754 57.856 56.100 0.005 0.000 0.934 23 R CB -0.624 29.681 30.300 0.009 0.000 0.846 23 R HN 0.254 nan 8.270 nan 0.000 0.431 24 L N 1.213 122.432 121.223 -0.007 0.000 2.064 24 L HA -0.281 4.059 4.340 0.000 0.000 0.216 24 L C 2.262 179.128 176.870 -0.007 0.000 1.077 24 L CA 2.163 56.997 54.840 -0.009 0.000 0.766 24 L CB -0.804 41.246 42.059 -0.014 0.000 0.890 24 L HN 0.379 nan 8.230 nan 0.000 0.435 25 R N 0.241 120.737 120.500 -0.007 0.000 2.055 25 R HA -0.123 4.217 4.340 0.000 0.000 0.228 25 R C 2.102 178.398 176.300 -0.006 0.000 1.143 25 R CA 1.808 57.904 56.100 -0.007 0.000 0.945 25 R CB -0.213 30.084 30.300 -0.006 0.000 0.841 25 R HN 0.743 nan 8.270 nan 0.000 0.429 26 N N 0.311 119.008 118.700 -0.004 0.000 2.457 26 N HA -0.147 4.593 4.740 0.000 0.000 0.180 26 N C 1.540 177.048 175.510 -0.004 0.000 1.050 26 N CA 0.306 53.353 53.050 -0.005 0.000 0.906 26 N CB -0.001 38.485 38.487 -0.001 0.000 0.968 26 N HN 0.046 nan 8.380 nan 0.000 0.445 27 K N 2.145 122.544 120.400 -0.002 0.000 1.973 27 K HA -0.032 4.288 4.320 0.000 0.000 0.212 27 K C 2.126 178.724 176.600 -0.004 0.000 1.047 27 K CA 1.568 57.854 56.287 -0.001 0.000 0.937 27 K CB -0.605 31.895 32.500 -0.001 0.000 0.721 27 K HN 0.171 nan 8.250 nan 0.000 0.440 28 A N 2.483 125.300 122.820 -0.005 0.000 1.883 28 A HA -0.228 4.092 4.320 0.000 0.000 0.217 28 A C 2.045 179.625 177.584 -0.008 0.000 1.186 28 A CA 2.646 54.680 52.037 -0.006 0.000 0.624 28 A CB -0.588 18.407 19.000 -0.007 0.000 0.822 28 A HN 0.606 nan 8.150 nan 0.000 0.444 29 K N -1.198 119.196 120.400 -0.010 0.000 2.288 29 K HA -0.085 4.236 4.320 0.000 0.000 0.201 29 K C 1.832 178.425 176.600 -0.013 0.000 1.048 29 K CA 1.403 57.682 56.287 -0.013 0.000 0.956 29 K CB -0.080 32.409 32.500 -0.017 0.000 0.746 29 K HN 0.193 nan 8.250 nan 0.000 0.461 30 K N 2.299 122.693 120.400 -0.011 0.000 2.031 30 K HA -0.069 4.251 4.320 0.000 0.000 0.205 30 K C 2.132 178.728 176.600 -0.007 0.000 1.049 30 K CA 2.030 58.311 56.287 -0.010 0.000 0.939 30 K CB -0.563 31.933 32.500 -0.006 0.000 0.717 30 K HN 0.307 nan 8.250 nan 0.000 0.438 31 S N 0.273 115.970 115.700 -0.006 0.000 2.400 31 S HA -0.157 4.313 4.470 0.000 0.000 0.232 31 S C 2.180 176.777 174.600 -0.005 0.000 1.025 31 S CA 1.190 59.388 58.200 -0.004 0.000 0.993 31 S CB -0.740 62.458 63.200 -0.004 0.000 0.808 31 S HN 0.353 nan 8.310 nan 0.000 0.478 32 A N 2.982 125.798 122.820 -0.007 0.000 1.851 32 A HA -0.021 4.299 4.320 0.000 0.000 0.216 32 A C 2.215 179.795 177.584 -0.008 0.000 1.195 32 A CA 1.701 53.734 52.037 -0.007 0.000 0.622 32 A CB -0.889 18.106 19.000 -0.009 0.000 0.831 32 A HN 0.476 nan 8.150 nan 0.000 0.444 33 I N 0.412 120.977 120.570 -0.009 0.000 2.143 33 I HA -0.328 3.842 4.170 0.000 0.000 0.245 33 I C 2.176 178.289 176.117 -0.007 0.000 1.068 33 I CA 2.086 63.380 61.300 -0.009 0.000 1.326 33 I CB -1.643 36.351 38.000 -0.011 0.000 1.028 33 I HN 0.407 nan 8.210 nan 0.000 0.412 34 K N 0.791 121.187 120.400 -0.005 0.000 1.965 34 K HA -0.154 4.166 4.320 0.000 0.000 0.214 34 K C 2.090 178.688 176.600 -0.003 0.000 1.046 34 K CA 2.253 58.538 56.287 -0.004 0.000 0.944 34 K CB -0.899 31.600 32.500 -0.003 0.000 0.726 34 K HN 0.501 nan 8.250 nan 0.000 0.441 35 T N 0.804 115.356 114.554 -0.003 0.000 2.849 35 T HA -0.131 4.219 4.350 0.000 0.000 0.270 35 T C 1.867 176.565 174.700 -0.003 0.000 1.066 35 T CA 0.826 62.924 62.100 -0.003 0.000 1.130 35 T CB -0.171 68.695 68.868 -0.003 0.000 0.864 35 T HN -0.047 nan 8.240 nan 0.000 0.481 36 L N 1.574 122.795 121.223 -0.004 0.000 2.023 36 L HA 0.062 4.402 4.340 0.000 0.000 0.205 36 L C 2.897 179.765 176.870 -0.004 0.000 1.073 36 L CA 1.704 56.541 54.840 -0.004 0.000 0.745 36 L CB -1.561 40.495 42.059 -0.005 0.000 0.900 36 L HN 0.343 nan 8.230 nan 0.000 0.435 37 S N -0.214 115.484 115.700 -0.004 0.000 2.392 37 S HA -0.264 4.206 4.470 0.000 0.000 0.232 37 S C 1.866 176.464 174.600 -0.002 0.000 1.041 37 S CA 1.504 59.702 58.200 -0.003 0.000 1.026 37 S CB -0.173 63.025 63.200 -0.003 0.000 0.845 37 S HN 0.410 nan 8.310 nan 0.000 0.465 38 K N 1.060 121.459 120.400 -0.002 0.000 1.973 38 K HA -0.053 4.267 4.320 0.000 0.000 0.210 38 K C 2.288 178.887 176.600 -0.002 0.000 1.045 38 K CA 1.089 57.375 56.287 -0.002 0.000 0.937 38 K CB -0.263 32.236 32.500 -0.002 0.000 0.721 38 K HN 0.168 nan 8.250 nan 0.000 0.438 39 K N 0.725 121.123 120.400 -0.002 0.000 2.228 39 K HA -0.227 4.093 4.320 0.000 0.000 0.205 39 K C 1.848 178.447 176.600 -0.002 0.000 1.045 39 K CA 1.266 57.552 56.287 -0.002 0.000 0.931 39 K CB -0.069 32.429 32.500 -0.002 0.000 0.727 39 K HN 0.204 nan 8.250 nan 0.000 0.458 40 A N 2.056 124.875 122.820 -0.002 0.000 1.839 40 A HA -0.148 4.172 4.320 0.000 0.000 0.213 40 A C 1.998 179.581 177.584 -0.002 0.000 1.274 40 A CA 1.504 53.539 52.037 -0.002 0.000 0.608 40 A CB -0.965 18.034 19.000 -0.002 0.000 0.920 40 A HN 0.403 nan 8.150 nan 0.000 0.465 41 I N -1.411 119.158 120.570 -0.001 0.000 2.227 41 I HA -0.381 3.789 4.170 0.000 0.000 0.250 41 I C 2.407 178.523 176.117 -0.001 0.000 1.087 41 I CA 2.778 64.077 61.300 -0.001 0.000 1.352 41 I CB -1.377 36.622 38.000 -0.001 0.000 1.043 41 I HN 0.514 nan 8.210 nan 0.000 0.425 42 Q N 2.167 121.966 119.800 -0.001 0.000 1.985 42 Q HA -0.177 4.163 4.340 0.000 0.000 0.207 42 Q C 2.263 178.263 176.000 -0.001 0.000 0.996 42 Q CA 2.149 57.951 55.803 -0.001 0.000 0.851 42 Q CB -0.846 27.891 28.738 -0.001 0.000 0.921 42 Q HN 0.659 nan 8.270 nan 0.000 0.418 43 L N -0.072 121.150 121.223 -0.001 0.000 2.137 43 L HA -0.259 4.081 4.340 0.000 0.000 0.213 43 L C 2.374 179.243 176.870 -0.001 0.000 1.085 43 L CA 1.295 56.134 54.840 -0.001 0.000 0.760 43 L CB -0.806 41.252 42.059 -0.001 0.000 0.893 43 L HN 0.427 nan 8.230 nan 0.000 0.434 44 A N -1.004 121.816 122.820 -0.001 0.000 1.897 44 A HA -0.212 4.108 4.320 0.000 0.000 0.215 44 A C 2.278 179.862 177.584 -0.001 0.000 1.181 44 A CA 1.296 53.332 52.037 -0.001 0.000 0.620 44 A CB -0.425 18.574 19.000 -0.001 0.000 0.821 44 A HN 0.455 nan 8.150 nan 0.000 0.443 45 Q N 0.021 119.821 119.800 -0.001 0.000 2.123 45 Q HA -0.192 4.148 4.340 0.000 0.000 0.199 45 Q C 1.832 177.832 176.000 -0.000 0.000 0.966 45 Q CA 1.733 57.536 55.803 -0.000 0.000 0.845 45 Q CB -0.229 28.508 28.738 -0.000 0.000 0.907 45 Q HN 0.782 nan 8.270 nan 0.000 0.439 46 E N -0.139 120.061 120.200 -0.001 0.000 2.463 46 E HA -0.070 4.280 4.350 0.000 0.000 0.201 46 E C -0.032 176.568 176.600 -0.001 0.000 1.045 46 E CA 0.496 56.896 56.400 -0.001 0.000 0.872 46 E CB -0.419 29.281 29.700 -0.001 0.000 0.797 46 E HN 0.539 nan 8.360 nan 0.000 0.538 47 G N 1.525 110.324 108.800 -0.001 0.000 2.684 47 G HA2 -0.243 3.717 3.960 0.000 0.000 0.229 47 G HA3 -0.243 3.717 3.960 0.000 0.000 0.229 47 G C -0.269 174.631 174.900 -0.001 0.000 0.927 47 G CA 0.580 45.680 45.100 -0.000 0.000 1.147 47 G HN 0.170 nan 8.290 nan 0.000 0.402 48 K N 0.306 120.706 120.400 -0.001 0.000 1.757 48 K HA 0.929 5.249 4.320 0.000 0.000 0.294 48 K C 0.898 177.498 176.600 -0.001 0.000 0.907 48 K CA -0.009 56.278 56.287 -0.001 0.000 0.665 48 K CB 0.887 33.386 32.500 -0.001 0.000 3.156 48 K HN 1.441 nan 8.250 nan 0.000 1.117 49 A N 0.416 123.236 122.820 -0.001 0.000 3.435 49 A HA -0.055 4.265 4.320 0.000 0.000 0.109 49 A C 1.482 179.066 177.584 -0.001 0.000 1.331 49 A CA 0.727 52.763 52.037 -0.001 0.000 1.444 49 A CB -0.745 18.254 19.000 -0.001 0.000 1.232 49 A HN 0.670 nan 8.150 nan 0.000 0.553 50 E N 0.920 121.119 120.200 -0.001 0.000 2.136 50 E HA -0.342 4.008 4.350 0.000 0.000 0.208 50 E C 1.561 178.160 176.600 -0.001 0.000 1.035 50 E CA 2.584 58.983 56.400 -0.001 0.000 0.838 50 E CB -0.229 29.470 29.700 -0.001 0.000 0.748 50 E HN 0.763 nan 8.360 nan 0.000 0.459 51 E N -0.370 119.829 120.200 -0.001 0.000 2.166 51 E HA 0.069 4.419 4.350 0.000 0.000 0.192 51 E C 1.826 178.425 176.600 -0.002 0.000 0.967 51 E CA 0.541 56.940 56.400 -0.001 0.000 0.840 51 E CB -0.064 29.635 29.700 -0.001 0.000 0.795 51 E HN 0.283 nan 8.360 nan 0.000 0.470 52 A N 0.952 123.771 122.820 -0.001 0.000 2.250 52 A HA 0.177 4.497 4.320 0.000 0.000 0.208 52 A C 1.547 179.130 177.584 -0.001 0.000 1.254 52 A CA 0.481 52.517 52.037 -0.001 0.000 0.858 52 A CB -0.440 18.559 19.000 -0.001 0.000 0.820 52 A HN 0.242 nan 8.150 nan 0.000 0.484 53 L N -3.098 118.124 121.223 -0.002 0.000 2.718 53 L HA 0.194 4.534 4.340 0.000 0.000 0.247 53 L C 1.852 178.721 176.870 -0.002 0.000 1.028 53 L CA 0.330 55.169 54.840 -0.002 0.000 1.031 53 L CB -0.234 41.824 42.059 -0.001 0.000 1.910 53 L HN 0.199 nan 8.230 nan 0.000 0.526 54 K N 1.016 121.415 120.400 -0.002 0.000 2.442 54 K HA -0.106 4.214 4.320 0.000 0.000 0.199 54 K C 1.720 178.319 176.600 -0.003 0.000 1.044 54 K CA 1.074 57.360 56.287 -0.002 0.000 0.941 54 K CB 0.268 32.767 32.500 -0.002 0.000 0.759 54 K HN 0.190 nan 8.250 nan 0.000 0.472 55 I N 0.497 121.066 120.570 -0.003 0.000 2.499 55 I HA -0.170 4.000 4.170 0.000 0.000 0.243 55 I C 2.284 178.399 176.117 -0.003 0.000 1.085 55 I CA 0.773 62.071 61.300 -0.003 0.000 1.422 55 I CB -1.087 36.911 38.000 -0.003 0.000 1.165 55 I HN 0.296 nan 8.210 nan 0.000 0.440 56 M N 0.723 120.322 119.600 -0.003 0.000 2.143 56 M HA -0.291 4.189 4.480 0.000 0.000 0.258 56 M C 2.388 178.686 176.300 -0.003 0.000 1.071 56 M CA 1.850 57.148 55.300 -0.003 0.000 1.088 56 M CB -0.326 32.273 32.600 -0.002 0.000 1.360 56 M HN 0.134 nan 8.290 nan 0.000 0.404 57 R N 0.371 120.869 120.500 -0.003 0.000 2.070 57 R HA -0.202 4.138 4.340 0.000 0.000 0.232 57 R C 2.092 178.389 176.300 -0.005 0.000 1.138 57 R CA 2.135 58.232 56.100 -0.004 0.000 0.936 57 R CB -0.324 29.975 30.300 -0.003 0.000 0.839 57 R HN 0.161 nan 8.270 nan 0.000 0.429 58 K N 0.182 120.580 120.400 -0.005 0.000 2.442 58 K HA -0.087 4.233 4.320 0.000 0.000 0.200 58 K C 1.266 177.862 176.600 -0.007 0.000 1.045 58 K CA 1.483 57.766 56.287 -0.006 0.000 0.937 58 K CB -0.092 32.405 32.500 -0.005 0.000 0.757 58 K HN 0.321 nan 8.250 nan 0.000 0.474 59 A N 0.464 123.281 122.820 -0.006 0.000 1.859 59 A HA -0.048 4.273 4.320 0.000 0.000 0.212 59 A C 2.101 179.680 177.584 -0.008 0.000 1.238 59 A CA 1.029 53.062 52.037 -0.007 0.000 0.613 59 A CB -0.755 18.242 19.000 -0.006 0.000 0.904 59 A HN 0.518 nan 8.150 nan 0.000 0.457 60 E N 0.131 120.327 120.200 -0.007 0.000 2.065 60 E HA -0.271 4.079 4.350 0.000 0.000 0.201 60 E C 2.141 178.735 176.600 -0.010 0.000 1.016 60 E CA 1.887 58.283 56.400 -0.007 0.000 0.818 60 E CB -0.277 29.420 29.700 -0.005 0.000 0.749 60 E HN 0.491 nan 8.360 nan 0.000 0.453 61 S N -0.130 115.565 115.700 -0.009 0.000 2.374 61 S HA -0.180 4.290 4.470 0.000 0.000 0.227 61 S C 2.063 176.654 174.600 -0.015 0.000 1.037 61 S CA 1.376 59.570 58.200 -0.011 0.000 1.024 61 S CB -0.339 62.856 63.200 -0.009 0.000 0.861 61 S HN 0.398 nan 8.310 nan 0.000 0.456 62 L N 0.700 121.914 121.223 -0.014 0.000 2.046 62 L HA -0.090 4.250 4.340 0.000 0.000 0.208 62 L C 2.288 179.145 176.870 -0.022 0.000 1.077 62 L CA 1.285 56.115 54.840 -0.017 0.000 0.747 62 L CB -0.448 41.603 42.059 -0.013 0.000 0.896 62 L HN 0.400 nan 8.230 nan 0.000 0.432 63 I N -0.160 120.398 120.570 -0.020 0.000 2.044 63 I HA -0.432 3.738 4.170 0.000 0.000 0.234 63 I C 2.171 178.266 176.117 -0.037 0.000 1.031 63 I CA 1.944 63.229 61.300 -0.025 0.000 1.305 63 I CB -0.651 37.338 38.000 -0.018 0.000 1.026 63 I HN 0.353 nan 8.210 nan 0.000 0.392 64 D N 0.835 121.216 120.400 -0.032 0.000 2.172 64 D HA -0.237 4.403 4.640 0.000 0.000 0.196 64 D C 2.084 178.352 176.300 -0.052 0.000 0.999 64 D CA 1.529 55.506 54.000 -0.040 0.000 0.856 64 D CB -0.273 40.512 40.800 -0.024 0.000 0.934 64 D HN 0.450 nan 8.370 nan 0.000 0.453 65 K N 0.415 120.790 120.400 -0.041 0.000 2.097 65 K HA -0.074 4.246 4.320 0.000 0.000 0.206 65 K C 1.816 178.381 176.600 -0.059 0.000 1.049 65 K CA 1.091 57.353 56.287 -0.041 0.000 0.933 65 K CB 0.045 32.528 32.500 -0.029 0.000 0.717 65 K HN 0.034 nan 8.250 nan 0.000 0.442 66 A N 0.038 122.818 122.820 -0.068 0.000 2.387 66 A HA 0.312 4.632 4.320 0.000 0.000 0.234 66 A C 1.649 179.143 177.584 -0.149 0.000 1.253 66 A CA 0.458 52.444 52.037 -0.085 0.000 0.894 66 A CB 0.135 19.100 19.000 -0.057 0.000 0.963 66 A HN 0.239 nan 8.150 nan 0.000 0.508 67 A N 0.014 122.730 122.820 -0.173 0.000 2.147 67 A HA 0.154 4.474 4.320 0.000 0.000 0.211 67 A C 1.880 179.182 177.584 -0.471 0.000 1.160 67 A CA 0.738 52.597 52.037 -0.296 0.000 0.781 67 A CB -0.074 18.835 19.000 -0.153 0.000 0.842 67 A HN 0.423 nan 8.150 nan 0.000 0.475 68 K N 0.333 120.583 120.400 -0.250 0.000 2.007 68 K HA 0.040 4.360 4.320 0.000 0.000 0.206 68 K C 1.440 177.946 176.600 -0.158 0.000 1.047 68 K CA 0.696 56.892 56.287 -0.152 0.000 0.937 68 K CB -0.409 32.057 32.500 -0.058 0.000 0.718 68 K HN 0.393 nan 8.250 nan 0.000 0.438 69 G N 0.429 109.144 108.800 -0.141 0.000 2.712 69 G HA2 -0.048 3.912 3.960 0.000 0.000 0.258 69 G HA3 -0.048 3.912 3.960 0.000 0.000 0.258 69 G C 0.472 175.334 174.900 -0.062 0.000 1.241 69 G CA -0.432 44.633 45.100 -0.059 0.000 0.923 69 G HN 0.097 nan 8.290 nan 0.000 0.548 70 S N -0.700 115.043 115.700 0.071 0.000 2.555 70 S HA -0.047 4.423 4.470 0.000 0.000 0.230 70 S C 2.325 176.985 174.600 0.100 0.000 0.978 70 S CA 1.005 59.307 58.200 0.170 0.000 0.934 70 S CB -0.232 63.037 63.200 0.114 0.000 0.766 70 S HN 0.650 nan 8.310 nan 0.000 0.533 71 T N 2.950 117.503 114.554 -0.002 0.000 2.443 71 T HA -0.049 4.301 4.350 0.000 0.000 0.248 71 T C 0.966 175.662 174.700 -0.005 0.000 1.247 71 T CA 0.987 63.079 62.100 -0.013 0.000 1.261 71 T CB -0.313 68.529 68.868 -0.043 0.000 0.867 71 T HN 0.222 nan 8.240 nan 0.000 0.394 72 L N -0.722 120.463 121.223 -0.063 0.000 2.440 72 L HA 0.497 4.837 4.340 0.000 0.000 0.262 72 L C 0.619 177.433 176.870 -0.094 0.000 1.072 72 L CA -0.859 53.960 54.840 -0.034 0.000 0.798 72 L CB 0.873 42.909 42.059 -0.039 0.000 1.307 72 L HN 0.473 nan 8.230 nan 0.000 0.475 73 H N -1.327 117.744 119.070 0.002 0.000 3.937 73 H HA 0.181 4.737 4.556 0.000 0.000 0.358 73 H C -0.490 174.838 175.328 0.001 0.000 1.474 73 H CA -0.571 55.478 56.048 0.002 0.000 1.130 73 H CB 0.607 30.370 29.762 0.002 0.000 1.523 73 H HN 0.372 nan 8.280 nan 0.000 0.843 74 K N 0.507 121.035 120.400 0.214 0.000 2.469 74 K HA -0.269 4.051 4.320 0.000 0.000 0.121 74 K C 0.772 177.410 176.600 0.064 0.000 1.360 74 K CA 1.507 57.850 56.287 0.095 0.000 0.739 74 K CB -1.250 31.285 32.500 0.059 0.000 0.492 74 K HN 0.673 nan 8.250 nan 0.000 1.030 75 N N 1.569 120.294 118.700 0.040 0.000 2.609 75 N HA -0.029 4.711 4.740 0.000 0.000 0.190 75 N C 1.648 177.173 175.510 0.025 0.000 1.157 75 N CA 0.785 53.851 53.050 0.027 0.000 0.918 75 N CB -0.136 38.363 38.487 0.019 0.000 0.978 75 N HN 0.529 nan 8.380 nan 0.000 0.448 76 A N 2.075 124.915 122.820 0.034 0.000 1.834 76 A HA -0.090 4.230 4.320 0.000 0.000 0.216 76 A C 2.513 180.105 177.584 0.013 0.000 1.203 76 A CA 1.913 53.965 52.037 0.025 0.000 0.621 76 A CB -1.106 17.915 19.000 0.034 0.000 0.841 76 A HN 0.290 nan 8.150 nan 0.000 0.446 77 A N -0.250 122.575 122.820 0.009 0.000 1.881 77 A HA -0.049 4.271 4.320 0.000 0.000 0.219 77 A C 2.585 180.170 177.584 0.002 0.000 1.215 77 A CA 3.332 55.366 52.037 -0.004 0.000 0.648 77 A CB -1.463 17.530 19.000 -0.012 0.000 0.832 77 A HN 1.431 nan 8.150 nan 0.000 0.455 78 A N -0.499 122.327 122.820 0.009 0.000 1.870 78 A HA -0.315 4.005 4.320 0.000 0.000 0.219 78 A C 2.253 179.840 177.584 0.006 0.000 1.224 78 A CA 2.680 54.722 52.037 0.009 0.000 0.650 78 A CB -0.760 18.248 19.000 0.013 0.000 0.836 78 A HN 0.616 nan 8.150 nan 0.000 0.454 79 R N -0.984 119.520 120.500 0.008 0.000 2.096 79 R HA -0.194 4.146 4.340 0.000 0.000 0.240 79 R C 2.484 178.786 176.300 0.004 0.000 1.139 79 R CA 1.788 57.892 56.100 0.006 0.000 0.952 79 R CB -0.248 30.057 30.300 0.008 0.000 0.854 79 R HN 0.480 nan 8.270 nan 0.000 0.436 80 R N 0.757 121.259 120.500 0.002 0.000 2.096 80 R HA -0.182 4.158 4.340 0.000 0.000 0.240 80 R C 2.193 178.492 176.300 -0.001 0.000 1.139 80 R CA 1.948 58.048 56.100 -0.000 0.000 0.952 80 R CB -0.443 29.855 30.300 -0.003 0.000 0.854 80 R HN 0.300 nan 8.270 nan 0.000 0.436 81 K N 0.616 121.015 120.400 -0.001 0.000 1.973 81 K HA -0.090 4.230 4.320 0.000 0.000 0.210 81 K C 2.210 178.811 176.600 0.000 0.000 1.045 81 K CA 1.751 58.038 56.287 -0.001 0.000 0.937 81 K CB -0.397 32.103 32.500 -0.001 0.000 0.721 81 K HN 0.229 nan 8.250 nan 0.000 0.438 82 S N 1.027 116.728 115.700 0.002 0.000 2.428 82 S HA -0.253 4.217 4.470 0.000 0.000 0.240 82 S C 1.903 176.504 174.600 0.002 0.000 1.036 82 S CA 1.422 59.623 58.200 0.002 0.000 1.009 82 S CB -0.323 62.879 63.200 0.004 0.000 0.803 82 S HN 0.238 nan 8.310 nan 0.000 0.486 83 R N -0.367 120.134 120.500 0.001 0.000 2.146 83 R HA 0.381 4.721 4.340 0.000 0.000 0.206 83 R C 2.329 178.629 176.300 0.000 0.000 1.049 83 R CA 0.438 56.539 56.100 0.001 0.000 1.029 83 R CB -0.372 29.929 30.300 0.001 0.000 0.949 83 R HN 0.347 nan 8.270 nan 0.000 0.471 84 L N 1.725 122.948 121.223 -0.000 0.000 1.899 84 L HA -0.181 4.159 4.340 0.000 0.000 0.220 84 L C 2.472 179.342 176.870 -0.001 0.000 1.091 84 L CA 1.839 56.679 54.840 -0.001 0.000 0.781 84 L CB -0.483 41.575 42.059 -0.002 0.000 0.886 84 L HN 0.203 nan 8.230 nan 0.000 0.430 85 M N -0.830 118.769 119.600 -0.001 0.000 2.331 85 M HA -0.287 4.193 4.480 0.000 0.000 0.260 85 M C 2.165 178.465 176.300 -0.000 0.000 1.072 85 M CA 1.978 57.277 55.300 -0.001 0.000 1.065 85 M CB -0.819 31.780 32.600 -0.001 0.000 1.392 85 M HN 0.284 nan 8.290 nan 0.000 0.427 86 R N 1.377 121.877 120.500 0.000 0.000 2.088 86 R HA -0.195 4.145 4.340 0.000 0.000 0.232 86 R C 2.305 178.605 176.300 0.000 0.000 1.136 86 R CA 2.300 58.400 56.100 0.000 0.000 0.926 86 R CB -0.258 30.042 30.300 0.001 0.000 0.837 86 R HN 0.289 nan 8.270 nan 0.000 0.429 87 K N 0.262 120.662 120.400 0.000 0.000 2.097 87 K HA -0.071 4.249 4.320 0.000 0.000 0.206 87 K C 1.865 178.465 176.600 -0.000 0.000 1.049 87 K CA 1.520 57.807 56.287 0.000 0.000 0.933 87 K CB -0.436 32.064 32.500 0.000 0.000 0.717 87 K HN 0.158 nan 8.250 nan 0.000 0.442 88 V N 0.927 120.840 119.914 -0.000 0.000 2.252 88 V HA -0.317 3.803 4.120 0.000 0.000 0.249 88 V C 2.567 178.661 176.094 -0.000 0.000 1.056 88 V CA 2.431 64.731 62.300 -0.001 0.000 1.022 88 V CB -0.569 31.253 31.823 -0.001 0.000 0.641 88 V HN 0.435 nan 8.190 nan 0.000 0.445 89 R N 0.006 120.506 120.500 -0.000 0.000 2.103 89 R HA -0.201 4.139 4.340 0.000 0.000 0.242 89 R C 1.829 178.129 176.300 0.000 0.000 1.142 89 R CA 1.665 57.765 56.100 -0.000 0.000 0.960 89 R CB -0.203 30.097 30.300 0.000 0.000 0.858 89 R HN 0.600 nan 8.270 nan 0.000 0.439 90 Q N -0.010 119.790 119.800 0.000 0.000 2.404 90 Q HA 0.090 4.430 4.340 0.000 0.000 0.272 90 Q C 0.552 176.552 176.000 0.000 0.000 0.939 90 Q CA 0.038 55.841 55.803 0.000 0.000 0.945 90 Q CB 0.437 29.175 28.738 0.000 0.000 1.195 90 Q HN 0.422 nan 8.270 nan 0.000 0.415 91 L N -2.165 119.058 121.223 -0.000 0.000 2.406 91 L HA 0.058 4.398 4.340 0.000 0.000 0.228 91 L C 1.258 178.128 176.870 -0.000 0.000 1.081 91 L CA 0.057 54.897 54.840 -0.000 0.000 1.089 91 L CB 0.176 42.235 42.059 -0.000 0.000 2.191 91 L HN 0.242 nan 8.230 nan 0.000 0.520 92 L N 1.567 122.790 121.223 -0.000 0.000 2.456 92 L HA -0.095 4.245 4.340 0.000 0.000 0.224 92 L C 1.968 178.837 176.870 -0.000 0.000 1.148 92 L CA 0.733 55.573 54.840 -0.000 0.000 0.825 92 L CB -0.394 41.664 42.059 -0.000 0.000 0.937 92 L HN 0.405 nan 8.230 nan 0.000 0.450 93 E N 1.510 121.710 120.200 -0.000 0.000 2.438 93 E HA -0.075 4.275 4.350 0.000 0.000 0.192 93 E C 0.722 177.322 176.600 -0.000 0.000 1.110 93 E CA 0.339 56.739 56.400 -0.000 0.000 0.893 93 E CB 0.060 29.760 29.700 0.000 0.000 0.990 93 E HN 0.276 nan 8.360 nan 0.000 0.490 94 A N 0.375 123.195 122.820 -0.000 0.000 3.181 94 A HA 0.682 5.002 4.320 0.000 0.000 0.293 94 A C 1.175 178.759 177.584 -0.000 0.000 1.346 94 A CA 0.405 52.442 52.037 -0.000 0.000 1.018 94 A CB -0.476 18.524 19.000 -0.000 0.000 1.093 94 A HN 0.627 nan 8.150 nan 0.000 0.629 95 A N -1.196 121.624 122.820 -0.000 0.000 1.805 95 A HA -0.180 4.140 4.320 0.000 0.000 0.216 95 A C 2.542 180.126 177.584 -0.000 0.000 0.600 95 A CA 1.470 53.507 52.037 -0.000 0.000 1.202 95 A CB -2.153 16.847 19.000 -0.000 0.000 1.414 95 A HN 2.056 nan 8.150 nan 0.000 0.709 96 G N 0.446 109.246 108.800 -0.000 0.000 2.867 96 G HA2 0.203 4.163 3.960 0.000 0.000 0.244 96 G HA3 0.203 4.163 3.960 0.000 0.000 0.244 96 G C 1.570 176.469 174.900 -0.000 0.000 1.151 96 G CA 3.209 48.309 45.100 -0.000 0.000 0.750 96 G HN 2.913 nan 8.290 nan 0.000 0.652 97 A N -1.222 121.598 122.820 -0.000 0.000 2.399 97 A HA 0.103 4.423 4.320 0.000 0.000 0.673 97 A C -1.321 176.263 177.584 -0.000 0.000 0.159 97 A CA 0.615 52.652 52.037 -0.000 0.000 0.103 97 A CB -1.077 17.923 19.000 -0.000 0.000 3.899 97 A HN 0.475 nan 8.150 nan 0.000 0.537 98 P HA 0.049 nan 4.420 nan 0.000 0.234 98 P C 1.308 178.607 177.300 -0.000 0.000 1.457 98 P CA 0.161 63.261 63.100 -0.000 0.000 0.891 98 P CB -0.151 31.549 31.700 -0.000 0.000 1.734 99 L N -1.076 120.146 121.223 -0.000 0.000 2.171 99 L HA -0.205 4.135 4.340 0.000 0.000 0.216 99 L C 0.829 177.698 176.870 -0.001 0.000 1.084 99 L CA 1.396 56.236 54.840 -0.000 0.000 0.771 99 L CB -0.207 41.852 42.059 -0.000 0.000 0.890 99 L HN 0.143 nan 8.230 nan 0.000 0.437 100 I N -0.831 119.738 120.570 -0.001 0.000 2.354 100 I HA 0.203 4.373 4.170 0.000 0.000 0.292 100 I C 1.000 177.116 176.117 -0.001 0.000 0.989 100 I CA -0.274 61.025 61.300 -0.001 0.000 1.188 100 I CB 1.209 39.209 38.000 -0.001 0.000 1.342 100 I HN -0.157 nan 8.210 nan 0.000 0.457 101 G N 5.365 114.164 108.800 -0.001 0.000 2.384 101 G HA2 0.237 4.197 3.960 0.000 0.000 0.289 101 G HA3 0.237 4.197 3.960 0.000 0.000 0.289 101 G C 0.583 175.482 174.900 -0.001 0.000 0.823 101 G CA 0.053 45.153 45.100 -0.001 0.000 1.740 101 G HN 0.887 nan 8.290 nan 0.000 0.422 102 G N 0.785 109.584 108.800 -0.001 0.000 2.537 102 G HA2 0.464 4.424 3.960 0.000 0.000 0.273 102 G HA3 0.464 4.424 3.960 0.000 0.000 0.273 102 G C 1.292 176.191 174.900 -0.001 0.000 1.189 102 G CA 0.097 45.196 45.100 -0.001 0.000 0.881 102 G HN 0.640 nan 8.290 nan 0.000 0.535 103 G N 0.321 109.120 108.800 -0.001 0.000 2.556 103 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 103 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 103 G C 1.095 175.995 174.900 -0.001 0.000 1.156 103 G CA 1.048 46.147 45.100 -0.001 0.000 0.766 103 G HN 0.901 nan 8.290 nan 0.000 0.583 104 L N 1.531 122.754 121.223 -0.001 0.000 2.483 104 L HA 0.424 4.764 4.340 0.000 0.000 0.276 104 L C 0.354 177.224 176.870 -0.000 0.000 1.213 104 L CA -0.318 54.522 54.840 -0.000 0.000 0.843 104 L CB 0.747 42.806 42.059 -0.000 0.000 1.107 104 L HN 0.155 nan 8.230 nan 0.000 0.487 105 S N 3.846 119.546 115.700 -0.000 0.000 2.439 105 S HA 0.661 5.131 4.470 0.000 0.000 0.282 105 S C 0.340 174.940 174.600 0.000 0.000 1.170 105 S CA -0.516 57.684 58.200 0.000 0.000 1.054 105 S CB 1.072 64.272 63.200 0.000 0.000 0.956 105 S HN 1.034 nan 8.310 nan 0.000 0.490 106 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