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 3hi9_1_A DATA FIRST_RESID 18 DATA SEQUENCE GRTNLIVNYL PQNMTQDELR SLFSSIGEVE SAKLIRDKVA GHSLGYGFVN DATA SEQUENCE YVTAKDAERA INTLNGLRLQ SKTIKVSYA 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 18 G C 0.000 174.889 174.900 -0.018 0.000 0.946 18 G CA 0.000 45.085 45.100 -0.024 0.000 0.502 19 R N 1.390 121.848 120.500 -0.070 0.000 2.438 19 R HA 0.469 4.809 4.340 -0.002 0.000 0.287 19 R C 1.124 177.513 176.300 0.148 0.000 1.077 19 R CA 0.975 57.053 56.100 -0.038 0.000 1.034 19 R CB 0.867 30.983 30.300 -0.307 0.000 0.993 19 R HN 0.346 nan 8.270 nan 0.000 0.459 20 T N -2.377 112.288 114.554 0.184 0.000 2.986 20 T HA 0.060 4.409 4.350 -0.002 0.000 0.264 20 T C 0.391 175.256 174.700 0.274 0.000 0.964 20 T CA -0.404 61.843 62.100 0.244 0.000 0.895 20 T CB 0.174 69.150 68.868 0.181 0.000 1.163 20 T HN 0.301 nan 8.240 nan 0.000 0.517 21 N N 1.609 120.449 118.700 0.234 0.000 2.419 21 N HA 0.492 5.231 4.740 -0.002 0.000 0.264 21 N C -0.972 174.686 175.510 0.246 0.000 1.031 21 N CA -0.570 52.599 53.050 0.197 0.000 0.951 21 N CB 0.450 39.012 38.487 0.125 0.000 1.101 21 N HN 0.380 nan 8.380 nan 0.000 0.488 22 L N 3.030 124.362 121.223 0.181 0.000 2.334 22 L HA 0.581 4.920 4.340 -0.002 0.000 0.273 22 L C 0.025 176.954 176.870 0.099 0.000 1.013 22 L CA -1.060 53.846 54.840 0.108 0.000 0.816 22 L CB 1.940 44.018 42.059 0.032 0.000 1.278 22 L HN 0.430 nan 8.230 nan 0.000 0.431 23 I N 2.026 122.616 120.570 0.033 0.000 2.412 23 I HA 0.488 4.657 4.170 -0.002 0.000 0.296 23 I C -1.003 175.003 176.117 -0.184 0.000 0.987 23 I CA -0.626 60.581 61.300 -0.153 0.000 1.180 23 I CB 1.771 39.673 38.000 -0.163 0.000 1.340 23 I HN 0.245 nan 8.210 nan 0.000 0.455 24 V N 7.489 127.250 119.914 -0.256 0.000 2.378 24 V HA 0.469 4.588 4.120 -0.002 0.000 0.288 24 V C -0.209 175.795 176.094 -0.150 0.000 1.016 24 V CA -0.762 61.453 62.300 -0.141 0.000 0.840 24 V CB 1.255 32.999 31.823 -0.132 0.000 0.994 24 V HN 0.696 nan 8.190 nan 0.000 0.431 25 N N 2.725 121.315 118.700 -0.184 0.000 2.430 25 N HA 0.518 5.257 4.740 -0.002 0.000 0.298 25 N C -0.733 174.625 175.510 -0.253 0.000 1.130 25 N CA -0.406 52.397 53.050 -0.412 0.000 0.894 25 N CB 1.610 39.548 38.487 -0.914 0.000 1.209 25 N HN 0.679 nan 8.380 nan 0.000 0.503 26 Y N -1.612 118.710 120.300 0.038 0.000 3.661 26 Y HA -0.194 4.356 4.550 -0.001 0.000 0.224 26 Y C -0.121 175.801 175.900 0.036 0.000 1.342 26 Y CA -0.103 58.016 58.100 0.031 0.000 1.723 26 Y CB -2.336 36.134 38.460 0.016 0.000 1.546 26 Y HN 0.372 nan 8.280 nan 0.000 0.631 27 L N 1.698 122.996 121.223 0.125 0.000 2.417 27 L HA 0.373 4.712 4.340 -0.002 0.000 0.268 27 L C -1.599 175.321 176.870 0.083 0.000 1.158 27 L CA -1.937 52.959 54.840 0.094 0.000 0.819 27 L CB 0.337 42.428 42.059 0.054 0.000 1.112 27 L HN -0.148 nan 8.230 nan 0.000 0.458 28 P HA -0.039 nan 4.420 nan 0.000 0.267 28 P C -0.014 177.308 177.300 0.036 0.000 1.200 28 P CA -0.119 63.009 63.100 0.047 0.000 0.772 28 P CB 0.564 32.286 31.700 0.036 0.000 0.855 29 Q N 2.931 122.747 119.800 0.028 0.000 2.181 29 Q HA -0.189 4.150 4.340 -0.002 0.000 0.205 29 Q C 1.373 177.382 176.000 0.016 0.000 0.980 29 Q CA 1.862 57.677 55.803 0.019 0.000 0.862 29 Q CB -0.439 28.300 28.738 0.002 0.000 0.905 29 Q HN 0.514 nan 8.270 nan 0.000 0.429 30 N N -1.283 117.426 118.700 0.015 0.000 2.280 30 N HA -0.026 4.713 4.740 -0.002 0.000 0.192 30 N C 0.204 175.725 175.510 0.017 0.000 1.109 30 N CA -0.103 52.956 53.050 0.015 0.000 0.855 30 N CB -0.087 38.406 38.487 0.010 0.000 0.974 30 N HN 0.260 nan 8.380 nan 0.000 0.482 31 M N 2.931 122.543 119.600 0.020 0.000 2.217 31 M HA 0.030 4.509 4.480 -0.002 0.000 0.352 31 M C 0.197 176.506 176.300 0.015 0.000 1.376 31 M CA -0.001 55.313 55.300 0.022 0.000 1.107 31 M CB 0.766 33.386 32.600 0.032 0.000 1.723 31 M HN 0.153 nan 8.290 nan 0.000 0.461 32 T N 1.155 115.718 114.554 0.015 0.000 2.847 32 T HA 0.162 4.511 4.350 -0.002 0.000 0.279 32 T C 0.635 175.339 174.700 0.006 0.000 0.984 32 T CA -0.567 61.538 62.100 0.008 0.000 0.988 32 T CB 1.312 70.185 68.868 0.009 0.000 1.040 32 T HN 0.872 nan 8.240 nan 0.000 0.528 33 Q N -0.305 119.492 119.800 -0.004 0.000 2.119 33 Q HA -0.172 4.168 4.340 -0.002 0.000 0.201 33 Q C 1.821 177.822 176.000 0.002 0.000 0.972 33 Q CA 1.541 57.338 55.803 -0.010 0.000 0.847 33 Q CB -0.168 28.558 28.738 -0.020 0.000 0.903 33 Q HN 0.842 nan 8.270 nan 0.000 0.433 34 D N 0.029 120.433 120.400 0.006 0.000 2.144 34 D HA -0.170 4.470 4.640 -0.002 0.000 0.200 34 D C 1.324 177.639 176.300 0.026 0.000 0.978 34 D CA 1.056 55.063 54.000 0.012 0.000 0.833 34 D CB 0.213 41.019 40.800 0.009 0.000 0.961 34 D HN 0.389 nan 8.370 nan 0.000 0.470 35 E N 0.015 120.232 120.200 0.029 0.000 2.106 35 E HA -0.166 4.183 4.350 -0.002 0.000 0.192 35 E C 2.062 178.706 176.600 0.073 0.000 0.984 35 E CA 0.312 56.736 56.400 0.040 0.000 0.806 35 E CB 0.009 29.729 29.700 0.033 0.000 0.750 35 E HN 0.161 nan 8.360 nan 0.000 0.458 36 L N 1.326 122.596 121.223 0.078 0.000 1.994 36 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 36 L C 2.325 179.308 176.870 0.188 0.000 1.071 36 L CA 1.805 56.728 54.840 0.138 0.000 0.745 36 L CB -0.345 41.745 42.059 0.051 0.000 0.892 36 L HN -0.072 nan 8.230 nan 0.000 0.431 37 R N -0.892 119.658 120.500 0.083 0.000 2.096 37 R HA -0.169 4.170 4.340 -0.002 0.000 0.240 37 R C 2.242 178.605 176.300 0.105 0.000 1.139 37 R CA 1.850 57.990 56.100 0.067 0.000 0.952 37 R CB -0.315 29.993 30.300 0.013 0.000 0.854 37 R HN 0.486 nan 8.270 nan 0.000 0.436 38 S N 1.127 116.875 115.700 0.080 0.000 2.359 38 S HA -0.174 4.296 4.470 -0.002 0.000 0.224 38 S C 1.763 176.402 174.600 0.064 0.000 1.035 38 S CA 1.241 59.478 58.200 0.062 0.000 1.018 38 S CB -0.367 62.857 63.200 0.039 0.000 0.876 38 S HN 0.279 nan 8.310 nan 0.000 0.448 39 L N 0.944 122.211 121.223 0.073 0.000 2.013 39 L HA -0.066 4.274 4.340 -0.002 0.000 0.212 39 L C 1.789 178.583 176.870 -0.127 0.000 1.073 39 L CA 1.876 56.696 54.840 -0.035 0.000 0.753 39 L CB -0.799 41.230 42.059 -0.050 0.000 0.890 39 L HN 0.229 nan 8.230 nan 0.000 0.432 40 F N -0.863 119.110 119.950 0.038 0.000 2.367 40 F HA -0.039 4.487 4.527 -0.001 0.000 0.298 40 F C 2.499 178.372 175.800 0.123 0.000 1.094 40 F CA 1.115 59.170 58.000 0.092 0.000 1.409 40 F CB -0.777 38.229 39.000 0.009 0.000 1.064 40 F HN 0.007 nan 8.300 nan 0.000 0.528 41 S N -0.494 115.315 115.700 0.181 0.000 2.474 41 S HA -0.153 4.316 4.470 -0.002 0.000 0.235 41 S C 2.172 176.840 174.600 0.113 0.000 0.997 41 S CA 1.081 59.362 58.200 0.136 0.000 0.949 41 S CB -0.602 62.644 63.200 0.077 0.000 0.766 41 S HN 0.486 nan 8.310 nan 0.000 0.517 42 S N 1.083 116.825 115.700 0.070 0.000 2.507 42 S HA 0.050 4.519 4.470 -0.002 0.000 0.235 42 S C 1.493 176.117 174.600 0.040 0.000 0.988 42 S CA 0.422 58.641 58.200 0.032 0.000 0.944 42 S CB -0.299 62.892 63.200 -0.016 0.000 0.762 42 S HN 0.339 nan 8.310 nan 0.000 0.526 43 I N 1.158 121.782 120.570 0.091 0.000 2.927 43 I HA 0.402 4.571 4.170 -0.002 0.000 0.268 43 I C 1.470 177.640 176.117 0.089 0.000 1.153 43 I CA 0.985 62.324 61.300 0.065 0.000 1.459 43 I CB -1.010 37.024 38.000 0.057 0.000 1.149 43 I HN 0.559 nan 8.210 nan 0.000 0.443 44 G N 0.093 109.025 108.800 0.221 0.000 2.342 44 G HA2 0.112 4.071 3.960 -0.002 0.000 0.297 44 G HA3 0.112 4.071 3.960 -0.002 0.000 0.297 44 G C -1.189 173.894 174.900 0.304 0.000 1.313 44 G CA -0.720 44.503 45.100 0.205 0.000 0.830 44 G HN 0.000 nan 8.290 nan 0.000 0.506 45 E N -0.212 120.125 120.200 0.229 0.000 2.406 45 E HA 0.330 4.679 4.350 -0.002 0.000 0.258 45 E C -0.142 176.555 176.600 0.162 0.000 1.043 45 E CA -0.156 56.344 56.400 0.167 0.000 0.929 45 E CB 0.622 30.390 29.700 0.113 0.000 0.969 45 E HN 0.256 nan 8.360 nan 0.000 0.462 46 V N 5.875 125.796 119.914 0.013 0.000 2.406 46 V HA -0.009 4.110 4.120 -0.002 0.000 0.272 46 V C 1.331 177.369 176.094 -0.093 0.000 1.043 46 V CA -0.194 61.995 62.300 -0.185 0.000 0.915 46 V CB 1.288 32.968 31.823 -0.237 0.000 0.988 46 V HN 0.809 nan 8.190 nan 0.000 0.466 47 E N 3.406 123.554 120.200 -0.087 0.000 2.072 47 E HA -0.065 4.284 4.350 -0.002 0.000 0.190 47 E C 0.660 177.225 176.600 -0.058 0.000 0.982 47 E CA 1.253 57.628 56.400 -0.041 0.000 0.803 47 E CB 0.496 30.188 29.700 -0.012 0.000 0.755 47 E HN 0.830 nan 8.360 nan 0.000 0.453 48 S N -1.691 113.953 115.700 -0.094 0.000 2.552 48 S HA 0.718 5.187 4.470 -0.002 0.000 0.272 48 S C -1.204 173.329 174.600 -0.111 0.000 1.150 48 S CA -0.442 57.710 58.200 -0.081 0.000 0.849 48 S CB 1.843 65.010 63.200 -0.055 0.000 1.113 48 S HN 0.273 nan 8.310 nan 0.000 0.458 49 A N 1.481 124.249 122.820 -0.086 0.000 2.408 49 A HA 0.827 5.146 4.320 -0.002 0.000 0.295 49 A C -0.921 176.630 177.584 -0.055 0.000 1.040 49 A CA -0.690 51.287 52.037 -0.099 0.000 0.707 49 A CB 1.594 20.527 19.000 -0.112 0.000 1.235 49 A HN 0.897 nan 8.150 nan 0.000 0.418 50 K N 2.681 123.062 120.400 -0.032 0.000 2.507 50 K HA 0.555 4.874 4.320 -0.002 0.000 0.252 50 K C -1.755 174.820 176.600 -0.042 0.000 0.943 50 K CA -0.685 55.597 56.287 -0.008 0.000 0.808 50 K CB 1.406 33.936 32.500 0.049 0.000 1.142 50 K HN 0.632 nan 8.250 nan 0.000 0.426 51 L N 6.079 127.258 121.223 -0.073 0.000 2.265 51 L HA 0.369 4.708 4.340 -0.002 0.000 0.288 51 L C -0.743 176.029 176.870 -0.163 0.000 1.058 51 L CA -0.424 54.340 54.840 -0.127 0.000 0.809 51 L CB 0.619 42.626 42.059 -0.087 0.000 1.179 51 L HN 0.545 nan 8.230 nan 0.000 0.429 52 I N 5.915 126.294 120.570 -0.317 0.000 2.471 52 I HA 0.269 4.438 4.170 -0.002 0.000 0.286 52 I C 0.579 176.547 176.117 -0.248 0.000 1.079 52 I CA 0.276 61.368 61.300 -0.347 0.000 1.398 52 I CB 0.249 37.802 38.000 -0.745 0.000 1.403 52 I HN 0.666 nan 8.210 nan 0.000 0.530 53 R N 3.367 123.787 120.500 -0.132 0.000 2.854 53 R HA 0.371 4.710 4.340 -0.002 0.000 0.271 53 R C -0.676 175.598 176.300 -0.044 0.000 0.996 53 R CA -0.982 55.074 56.100 -0.073 0.000 0.961 53 R CB 1.751 32.019 30.300 -0.053 0.000 1.182 53 R HN 0.652 nan 8.270 nan 0.000 0.479 54 D N 0.105 120.494 120.400 -0.018 0.000 2.345 54 D HA 0.051 4.691 4.640 -0.002 0.000 0.247 54 D C 0.240 176.521 176.300 -0.031 0.000 1.108 54 D CA -0.477 53.520 54.000 -0.005 0.000 0.894 54 D CB 1.088 41.901 40.800 0.023 0.000 1.203 54 D HN 0.286 nan 8.370 nan 0.000 0.430 55 K N 1.745 122.134 120.400 -0.018 0.000 2.366 55 K HA -0.008 4.311 4.320 -0.002 0.000 0.198 55 K C 1.401 177.979 176.600 -0.037 0.000 1.044 55 K CA 0.216 56.487 56.287 -0.026 0.000 0.973 55 K CB 0.132 32.625 32.500 -0.013 0.000 0.767 55 K HN 0.354 nan 8.250 nan 0.000 0.475 56 V N 0.783 120.674 119.914 -0.038 0.000 2.300 56 V HA -0.083 4.036 4.120 -0.002 0.000 0.241 56 V C 1.949 177.992 176.094 -0.085 0.000 1.034 56 V CA 2.073 64.347 62.300 -0.043 0.000 1.021 56 V CB -0.063 31.748 31.823 -0.021 0.000 0.662 56 V HN 0.294 nan 8.190 nan 0.000 0.458 57 A N -1.372 121.360 122.820 -0.147 0.000 2.382 57 A HA 0.498 4.817 4.320 -0.002 0.000 0.228 57 A C 1.786 179.107 177.584 -0.439 0.000 1.217 57 A CA 0.897 52.755 52.037 -0.299 0.000 0.923 57 A CB 0.331 19.108 19.000 -0.372 0.000 0.979 57 A HN 1.211 nan 8.150 nan 0.000 0.515 58 G N -0.393 108.245 108.800 -0.270 0.000 2.155 58 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.257 58 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.257 58 G C 0.022 174.826 174.900 -0.159 0.000 0.983 58 G CA 0.621 45.608 45.100 -0.189 0.000 0.676 58 G HN 0.807 nan 8.290 nan 0.000 0.528 59 H N 0.406 119.470 119.070 -0.009 0.000 2.707 59 H HA 0.501 5.056 4.556 -0.001 0.000 0.359 59 H C 1.034 176.351 175.328 -0.020 0.000 1.113 59 H CA 0.282 56.325 56.048 -0.009 0.000 1.422 59 H CB 1.034 30.796 29.762 0.000 0.000 1.443 59 H HN 0.224 nan 8.280 nan 0.000 0.591 60 S N 1.791 117.557 115.700 0.110 0.000 2.552 60 S HA -0.046 4.423 4.470 -0.002 0.000 0.289 60 S C 1.093 175.714 174.600 0.035 0.000 1.304 60 S CA -0.545 57.671 58.200 0.028 0.000 1.063 60 S CB 0.111 63.319 63.200 0.013 0.000 0.848 60 S HN 0.547 nan 8.310 nan 0.000 0.499 61 L N 4.532 125.743 121.223 -0.020 0.000 2.612 61 L HA 0.233 4.573 4.340 -0.002 0.000 0.230 61 L C 1.836 178.756 176.870 0.084 0.000 1.140 61 L CA 0.332 55.195 54.840 0.039 0.000 0.896 61 L CB -0.907 41.182 42.059 0.049 0.000 1.065 61 L HN 1.066 nan 8.230 nan 0.000 0.447 62 G N 0.446 109.256 108.800 0.017 0.000 2.176 62 G HA2 -0.328 3.632 3.960 -0.002 0.000 0.252 62 G HA3 -0.328 3.632 3.960 -0.002 0.000 0.252 62 G C -0.097 174.854 174.900 0.086 0.000 1.024 62 G CA 0.655 45.787 45.100 0.054 0.000 0.755 62 G HN 0.542 nan 8.290 nan 0.000 0.507 63 Y N -2.671 117.550 120.300 -0.132 0.000 2.625 63 Y HA 0.794 5.343 4.550 -0.002 0.000 0.338 63 Y C 0.222 175.960 175.900 -0.270 0.000 1.123 63 Y CA -1.062 56.896 58.100 -0.236 0.000 1.046 63 Y CB 0.965 39.232 38.460 -0.321 0.000 1.299 63 Y HN 0.892 nan 8.280 nan 0.000 0.464 64 G N 0.494 109.093 108.800 -0.335 0.000 2.645 64 G HA2 0.629 4.588 3.960 -0.002 0.000 0.292 64 G HA3 0.629 4.588 3.960 -0.002 0.000 0.292 64 G C -2.559 171.996 174.900 -0.575 0.000 1.415 64 G CA -1.100 43.752 45.100 -0.415 0.000 0.785 64 G HN 0.510 nan 8.290 nan 0.000 0.483 65 F N -0.351 119.522 119.950 -0.128 0.000 2.540 65 F HA 0.650 5.176 4.527 -0.001 0.000 0.317 65 F C -0.041 175.628 175.800 -0.218 0.000 1.104 65 F CA -0.849 57.074 58.000 -0.129 0.000 0.913 65 F CB 2.821 41.781 39.000 -0.067 0.000 1.170 65 F HN 0.249 nan 8.300 nan 0.000 0.450 66 V N 2.588 122.437 119.914 -0.108 0.000 2.531 66 V HA 0.417 4.536 4.120 -0.002 0.000 0.301 66 V C -1.017 174.988 176.094 -0.148 0.000 1.034 66 V CA -0.827 61.308 62.300 -0.274 0.000 0.865 66 V CB 1.936 33.350 31.823 -0.681 0.000 0.995 66 V HN 0.698 nan 8.190 nan 0.000 0.424 67 N N 2.986 121.596 118.700 -0.150 0.000 2.392 67 N HA 0.492 5.231 4.740 -0.002 0.000 0.283 67 N C -1.230 174.207 175.510 -0.122 0.000 1.003 67 N CA -0.361 52.663 53.050 -0.044 0.000 0.892 67 N CB 1.021 39.502 38.487 -0.009 0.000 1.193 67 N HN 0.502 nan 8.380 nan 0.000 0.487 68 Y N 1.706 122.038 120.300 0.053 0.000 2.316 68 Y HA 0.147 4.696 4.550 -0.002 0.000 0.324 68 Y C 1.593 177.523 175.900 0.051 0.000 1.267 68 Y CA -0.569 57.568 58.100 0.062 0.000 1.311 68 Y CB 1.048 39.557 38.460 0.082 0.000 1.267 68 Y HN 0.281 nan 8.280 nan 0.000 0.516 69 V N 0.066 120.113 119.914 0.221 0.000 2.358 69 V HA -0.150 3.969 4.120 -0.002 0.000 0.246 69 V C 0.849 177.023 176.094 0.133 0.000 1.047 69 V CA 2.002 64.384 62.300 0.135 0.000 1.035 69 V CB -0.679 31.206 31.823 0.104 0.000 0.658 69 V HN 0.895 nan 8.190 nan 0.000 0.452 70 T N -3.144 111.505 114.554 0.157 0.000 2.885 70 T HA 0.694 5.043 4.350 -0.002 0.000 0.285 70 T C 0.870 175.629 174.700 0.098 0.000 1.019 70 T CA -0.096 62.065 62.100 0.101 0.000 1.010 70 T CB 2.084 70.990 68.868 0.064 0.000 1.022 70 T HN 0.131 nan 8.240 nan 0.000 0.466 71 A N 1.943 124.809 122.820 0.078 0.000 1.940 71 A HA -0.044 4.275 4.320 -0.002 0.000 0.219 71 A C 2.293 179.906 177.584 0.049 0.000 1.176 71 A CA 1.514 53.600 52.037 0.082 0.000 0.631 71 A CB -0.804 18.232 19.000 0.060 0.000 0.814 71 A HN 0.932 nan 8.150 nan 0.000 0.446 72 K N -0.557 119.854 120.400 0.017 0.000 2.063 72 K HA -0.166 4.153 4.320 -0.002 0.000 0.208 72 K C 1.476 178.031 176.600 -0.075 0.000 1.048 72 K CA 1.548 57.829 56.287 -0.010 0.000 0.928 72 K CB -0.203 32.293 32.500 -0.007 0.000 0.713 72 K HN 0.403 nan 8.250 nan 0.000 0.442 73 D N 0.308 120.630 120.400 -0.129 0.000 2.144 73 D HA -0.100 4.539 4.640 -0.002 0.000 0.200 73 D C 1.766 177.671 176.300 -0.657 0.000 0.978 73 D CA 1.115 54.912 54.000 -0.339 0.000 0.833 73 D CB -0.151 40.473 40.800 -0.293 0.000 0.961 73 D HN 0.191 nan 8.370 nan 0.000 0.470 74 A N 0.891 123.435 122.820 -0.460 0.000 1.908 74 A HA -0.231 4.088 4.320 -0.002 0.000 0.218 74 A C 2.118 179.602 177.584 -0.167 0.000 1.181 74 A CA 1.820 53.685 52.037 -0.287 0.000 0.627 74 A CB -0.564 18.523 19.000 0.145 0.000 0.818 74 A HN 0.279 nan 8.150 nan 0.000 0.445 75 E N -0.361 119.805 120.200 -0.056 0.000 2.072 75 E HA -0.195 4.154 4.350 -0.002 0.000 0.191 75 E C 2.262 178.817 176.600 -0.075 0.000 0.985 75 E CA 0.915 57.308 56.400 -0.012 0.000 0.801 75 E CB -0.116 29.627 29.700 0.072 0.000 0.750 75 E HN 0.590 nan 8.360 nan 0.000 0.452 76 R N 0.107 120.541 120.500 -0.111 0.000 2.105 76 R HA -0.152 4.187 4.340 -0.002 0.000 0.239 76 R C 2.411 178.642 176.300 -0.115 0.000 1.135 76 R CA 1.188 57.223 56.100 -0.108 0.000 0.967 76 R CB -0.332 29.896 30.300 -0.122 0.000 0.861 76 R HN 0.185 nan 8.270 nan 0.000 0.442 77 A N 1.274 123.995 122.820 -0.164 0.000 1.877 77 A HA -0.160 4.159 4.320 -0.002 0.000 0.216 77 A C 2.155 179.740 177.584 0.001 0.000 1.186 77 A CA 1.293 53.303 52.037 -0.046 0.000 0.620 77 A CB -0.513 18.564 19.000 0.128 0.000 0.822 77 A HN 0.181 nan 8.150 nan 0.000 0.443 78 I N 0.066 120.614 120.570 -0.037 0.000 2.127 78 I HA -0.338 3.831 4.170 -0.002 0.000 0.241 78 I C 2.275 178.368 176.117 -0.039 0.000 1.075 78 I CA 1.902 63.170 61.300 -0.054 0.000 1.334 78 I CB -0.647 37.248 38.000 -0.175 0.000 1.040 78 I HN 0.449 nan 8.210 nan 0.000 0.405 79 N N -0.384 118.289 118.700 -0.045 0.000 2.166 79 N HA -0.149 4.590 4.740 -0.002 0.000 0.186 79 N C 1.613 177.103 175.510 -0.034 0.000 1.019 79 N CA 1.724 54.755 53.050 -0.031 0.000 0.856 79 N CB -0.026 38.445 38.487 -0.027 0.000 0.993 79 N HN 0.362 nan 8.380 nan 0.000 0.426 80 T N 0.451 114.976 114.554 -0.048 0.000 2.939 80 T HA 0.122 4.471 4.350 -0.002 0.000 0.254 80 T C 1.810 176.470 174.700 -0.066 0.000 1.041 80 T CA 0.588 62.654 62.100 -0.058 0.000 1.142 80 T CB 0.138 68.961 68.868 -0.075 0.000 0.874 80 T HN 0.103 nan 8.240 nan 0.000 0.452 81 L N 0.415 121.592 121.223 -0.077 0.000 2.556 81 L HA 0.303 4.642 4.340 -0.002 0.000 0.226 81 L C 0.754 177.610 176.870 -0.024 0.000 1.089 81 L CA -0.306 54.473 54.840 -0.101 0.000 0.864 81 L CB -0.275 41.627 42.059 -0.262 0.000 1.067 81 L HN 0.128 nan 8.230 nan 0.000 0.477 82 N N 1.066 119.770 118.700 0.007 0.000 2.357 82 N HA 0.101 4.840 4.740 -0.002 0.000 0.257 82 N C 1.122 176.645 175.510 0.021 0.000 1.250 82 N CA 1.511 54.580 53.050 0.031 0.000 0.862 82 N CB 0.677 39.177 38.487 0.021 0.000 1.066 82 N HN 0.321 nan 8.380 nan 0.000 0.468 83 G N 1.908 110.731 108.800 0.038 0.000 2.176 83 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.253 83 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.253 83 G C 0.044 174.952 174.900 0.014 0.000 0.979 83 G CA 0.267 45.382 45.100 0.024 0.000 0.641 83 G HN 0.695 nan 8.290 nan 0.000 0.530 84 L N 1.644 122.874 121.223 0.011 0.000 2.513 84 L HA 0.458 4.798 4.340 -0.002 0.000 0.272 84 L C 1.004 177.881 176.870 0.012 0.000 1.187 84 L CA -0.019 54.820 54.840 -0.002 0.000 0.895 84 L CB 0.343 42.389 42.059 -0.021 0.000 1.147 84 L HN 0.311 nan 8.230 nan 0.000 0.483 85 R N 5.881 126.382 120.500 0.003 0.000 2.216 85 R HA 0.420 4.759 4.340 -0.002 0.000 0.332 85 R C -1.373 174.933 176.300 0.008 0.000 1.056 85 R CA -0.399 55.704 56.100 0.006 0.000 0.901 85 R CB 0.240 30.537 30.300 -0.004 0.000 1.039 85 R HN 0.729 nan 8.270 nan 0.000 0.456 86 L N 5.927 127.162 121.223 0.020 0.000 2.325 86 L HA 0.256 4.595 4.340 -0.002 0.000 0.281 86 L C 0.588 177.470 176.870 0.020 0.000 1.004 86 L CA -0.586 54.267 54.840 0.022 0.000 0.823 86 L CB 1.769 43.849 42.059 0.036 0.000 1.236 86 L HN 0.936 nan 8.230 nan 0.000 0.415 87 Q N 1.188 120.995 119.800 0.012 0.000 2.049 87 Q HA -0.363 3.976 4.340 -0.002 0.000 0.409 87 Q C 1.229 177.233 176.000 0.006 0.000 0.726 87 Q CA 2.219 58.028 55.803 0.009 0.000 0.896 87 Q CB -0.962 27.783 28.738 0.012 0.000 3.134 87 Q HN 0.882 nan 8.270 nan 0.000 0.836 88 S N 1.058 116.762 115.700 0.006 0.000 2.593 88 S HA 0.186 4.655 4.470 -0.002 0.000 0.217 88 S C -0.114 174.481 174.600 -0.008 0.000 0.966 88 S CA 0.673 58.871 58.200 -0.002 0.000 0.914 88 S CB -0.088 63.109 63.200 -0.005 0.000 0.776 88 S HN 0.367 nan 8.310 nan 0.000 0.523 89 K N -0.182 120.220 120.400 0.003 0.000 2.477 89 K HA 0.551 4.871 4.320 -0.002 0.000 0.255 89 K C -1.335 175.270 176.600 0.008 0.000 0.952 89 K CA -0.791 55.493 56.287 -0.005 0.000 0.826 89 K CB 1.303 33.812 32.500 0.015 0.000 1.331 89 K HN -0.193 nan 8.250 nan 0.000 0.437 90 T N 2.692 117.234 114.554 -0.020 0.000 2.728 90 T HA 0.297 4.646 4.350 -0.002 0.000 0.296 90 T C 0.434 175.181 174.700 0.079 0.000 0.940 90 T CA -0.770 61.333 62.100 0.005 0.000 1.013 90 T CB -0.150 68.699 68.868 -0.032 0.000 0.912 90 T HN 0.565 nan 8.240 nan 0.000 0.484 91 I N 1.008 121.651 120.570 0.121 0.000 2.779 91 I HA 0.484 4.653 4.170 -0.002 0.000 0.285 91 I C 0.147 176.390 176.117 0.211 0.000 1.134 91 I CA -0.615 60.808 61.300 0.204 0.000 1.398 91 I CB 0.684 38.777 38.000 0.156 0.000 1.404 91 I HN 0.344 nan 8.210 nan 0.000 0.587 92 K N 4.748 125.300 120.400 0.254 0.000 2.244 92 K HA 0.639 4.958 4.320 -0.002 0.000 0.260 92 K C -1.675 174.976 176.600 0.085 0.000 0.951 92 K CA -0.699 55.687 56.287 0.166 0.000 0.826 92 K CB 1.945 34.575 32.500 0.217 0.000 1.108 92 K HN 0.652 nan 8.250 nan 0.000 0.433 93 V N 3.409 123.369 119.914 0.076 0.000 2.444 93 V HA 0.443 4.562 4.120 -0.002 0.000 0.294 93 V C -0.748 175.339 176.094 -0.011 0.000 1.022 93 V CA -0.575 61.765 62.300 0.067 0.000 0.850 93 V CB 1.352 33.272 31.823 0.160 0.000 0.992 93 V HN 0.989 nan 8.190 nan 0.000 0.426 94 S N 3.322 118.992 115.700 -0.050 0.000 2.625 94 S HA 0.719 5.188 4.470 -0.002 0.000 0.271 94 S C -1.250 173.296 174.600 -0.091 0.000 1.161 94 S CA -0.919 57.229 58.200 -0.086 0.000 0.820 94 S CB 1.099 64.298 63.200 -0.001 0.000 1.137 94 S HN 0.340 nan 8.310 nan 0.000 0.470 95 Y N 1.626 121.964 120.300 0.063 0.000 2.526 95 Y HA 0.472 5.022 4.550 -0.001 0.000 0.330 95 Y C 1.328 177.275 175.900 0.078 0.000 1.156 95 Y CA 0.644 58.786 58.100 0.071 0.000 1.419 95 Y CB 0.045 38.539 38.460 0.056 0.000 1.250 95 Y HN 1.005 nan 8.280 nan 0.000 0.540 96 A N 0.000 122.985 122.820 0.274 0.000 2.254 96 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 96 A CA 0.000 52.184 52.037 0.244 0.000 0.836 96 A CB 0.000 19.176 19.000 0.293 0.000 0.831 96 A HN 0.000 nan 8.150 nan 0.000 0.486