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 1t0z_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKNGYAVDSS GKVAEcLFNN YcNNEcTKVY YADKGYccLL KcYcFGLADD DATA SEQUENCE KPVLDIWDST KNYcDVQIID LS 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 K HA 0.000 nan 4.320 nan 0.000 0.000 1 K C 0.000 176.615 176.600 0.026 0.000 0.000 1 K CA 0.000 56.302 56.287 0.025 0.000 0.000 1 K CB 0.000 32.522 32.500 0.036 0.000 0.000 2 K N 0.530 120.936 120.400 0.010 0.000 2.409 2 K HA 0.522 4.843 4.320 0.001 0.000 0.252 2 K C -1.095 175.477 176.600 -0.047 0.000 1.036 2 K CA -1.106 55.180 56.287 -0.003 0.000 0.871 2 K CB 1.428 33.917 32.500 -0.018 0.000 1.374 2 K HN 0.552 nan 8.250 nan 0.000 0.459 3 N N -0.982 117.664 118.700 -0.090 0.000 2.272 3 N HA 0.709 5.449 4.740 0.001 0.000 0.305 3 N C -0.722 174.487 175.510 -0.502 0.000 1.103 3 N CA -0.374 52.491 53.050 -0.309 0.000 0.791 3 N CB 1.868 40.256 38.487 -0.165 0.000 1.356 3 N HN 0.976 nan 8.380 nan 0.000 0.486 4 G N -0.293 107.895 108.800 -1.021 0.000 2.313 4 G HA2 0.223 4.183 3.960 0.001 0.000 0.296 4 G HA3 0.223 4.183 3.960 0.001 0.000 0.296 4 G C -2.116 172.286 174.900 -0.829 0.000 1.356 4 G CA -0.831 43.744 45.100 -0.875 0.000 0.833 4 G HN 0.282 nan 8.290 nan 0.000 0.552 5 Y N 1.385 121.494 120.300 -0.319 0.000 2.584 5 Y HA 0.508 5.058 4.550 0.001 0.000 0.351 5 Y C 1.238 176.965 175.900 -0.287 0.000 1.030 5 Y CA 0.399 58.359 58.100 -0.233 0.000 1.332 5 Y CB 0.732 39.136 38.460 -0.094 0.000 1.148 5 Y HN 0.755 nan 8.280 nan 0.000 0.528 6 A N 3.706 126.363 122.820 -0.272 0.000 2.462 6 A HA 0.542 4.862 4.320 0.001 0.000 0.243 6 A C -0.106 177.228 177.584 -0.416 0.000 1.076 6 A CA -0.462 51.267 52.037 -0.513 0.000 0.773 6 A CB -0.066 18.270 19.000 -1.108 0.000 1.010 6 A HN 0.661 nan 8.150 nan 0.000 0.493 7 V N 0.771 120.502 119.914 -0.305 0.000 2.815 7 V HA 0.664 4.784 4.120 0.001 0.000 0.314 7 V C -0.106 175.987 176.094 -0.001 0.000 1.064 7 V CA -0.751 61.479 62.300 -0.117 0.000 0.952 7 V CB 1.533 33.324 31.823 -0.054 0.000 1.020 7 V HN 0.969 nan 8.190 nan 0.000 0.439 8 D N 2.339 122.810 120.400 0.119 0.000 2.348 8 D HA 0.151 4.791 4.640 0.001 0.000 0.272 8 D C 1.516 177.888 176.300 0.120 0.000 1.237 8 D CA 0.338 54.463 54.000 0.208 0.000 1.042 8 D CB 0.036 40.938 40.800 0.170 0.000 1.117 8 D HN 0.731 nan 8.370 nan 0.000 0.548 9 S N -1.824 113.936 115.700 0.100 0.000 2.453 9 S HA -0.138 4.332 4.470 0.001 0.000 0.231 9 S C 1.813 176.439 174.600 0.043 0.000 1.005 9 S CA 0.890 59.128 58.200 0.065 0.000 0.949 9 S CB -0.623 62.609 63.200 0.053 0.000 0.774 9 S HN 0.451 nan 8.310 nan 0.000 0.510 10 S N 0.232 115.958 115.700 0.042 0.000 2.593 10 S HA 0.380 4.851 4.470 0.001 0.000 0.217 10 S C 1.481 176.093 174.600 0.020 0.000 0.966 10 S CA 0.794 59.010 58.200 0.027 0.000 0.914 10 S CB -0.738 62.478 63.200 0.025 0.000 0.776 10 S HN 1.302 nan 8.310 nan 0.000 0.523 11 G N 0.932 109.746 108.800 0.023 0.000 2.195 11 G HA2 -0.221 3.739 3.960 0.001 0.000 0.246 11 G HA3 -0.221 3.739 3.960 0.001 0.000 0.246 11 G C -0.078 174.819 174.900 -0.004 0.000 0.984 11 G CA 0.098 45.202 45.100 0.007 0.000 0.633 11 G HN 0.566 nan 8.290 nan 0.000 0.525 12 K N 0.748 121.153 120.400 0.008 0.000 2.237 12 K HA 0.561 4.881 4.320 0.001 0.000 0.270 12 K C 0.755 177.355 176.600 0.001 0.000 1.015 12 K CA -0.000 56.287 56.287 -0.000 0.000 0.949 12 K CB 2.115 34.623 32.500 0.013 0.000 0.976 12 K HN 0.629 nan 8.250 nan 0.000 0.472 13 V N -1.364 118.533 119.914 -0.028 0.000 2.966 13 V HA 0.699 4.819 4.120 0.001 0.000 0.317 13 V C -0.152 175.951 176.094 0.014 0.000 1.070 13 V CA -1.159 61.121 62.300 -0.032 0.000 1.008 13 V CB 1.471 33.230 31.823 -0.108 0.000 1.070 13 V HN 0.802 nan 8.190 nan 0.000 0.457 14 A N 1.901 124.758 122.820 0.062 0.000 2.309 14 A HA 0.518 4.838 4.320 0.001 0.000 0.290 14 A C 0.194 177.844 177.584 0.110 0.000 1.206 14 A CA -0.456 51.664 52.037 0.140 0.000 0.850 14 A CB -0.340 18.799 19.000 0.231 0.000 1.118 14 A HN 0.943 nan 8.150 nan 0.000 0.523 15 E N 0.558 120.803 120.200 0.075 0.000 2.349 15 E HA 0.476 4.827 4.350 0.001 0.000 0.265 15 E C -0.193 176.437 176.600 0.050 0.000 1.064 15 E CA -0.251 56.160 56.400 0.018 0.000 0.886 15 E CB 1.070 30.754 29.700 -0.027 0.000 1.036 15 E HN 0.878 nan 8.360 nan 0.000 0.413 16 c N 0.092 118.706 118.600 0.023 0.000 3.332 16 c HA 0.553 5.124 4.570 0.001 0.000 0.329 16 c C -0.067 174.005 174.090 -0.030 0.000 1.434 16 c CA -0.759 55.588 56.329 0.030 0.000 1.314 16 c CB 0.325 42.952 42.510 0.195 0.000 1.664 16 c HN 0.722 nan 8.230 nan 0.000 0.457 17 L N -1.016 120.183 121.223 -0.040 0.000 2.953 17 L HA 0.610 4.950 4.340 0.001 0.000 0.258 17 L C -0.496 176.115 176.870 -0.431 0.000 1.100 17 L CA 0.697 55.394 54.840 -0.239 0.000 0.971 17 L CB 0.169 42.078 42.059 -0.249 0.000 1.474 17 L HN 0.765 nan 8.230 nan 0.000 0.540 18 F N -0.544 119.445 119.950 0.065 0.000 2.551 18 F HA 0.381 4.908 4.527 0.001 0.000 0.316 18 F C 1.398 177.304 175.800 0.178 0.000 1.089 18 F CA -0.825 57.241 58.000 0.110 0.000 0.915 18 F CB 1.104 40.158 39.000 0.092 0.000 1.186 18 F HN -0.224 nan 8.300 nan 0.000 0.456 19 N N 1.192 120.103 118.700 0.351 0.000 2.104 19 N HA -0.223 4.517 4.740 0.001 0.000 0.190 19 N C 1.631 177.312 175.510 0.284 0.000 1.024 19 N CA 1.170 54.410 53.050 0.316 0.000 0.853 19 N CB -0.351 38.319 38.487 0.306 0.000 1.008 19 N HN 0.662 nan 8.380 nan 0.000 0.424 20 N N 0.221 119.078 118.700 0.261 0.000 2.149 20 N HA -0.218 4.522 4.740 0.001 0.000 0.188 20 N C 1.766 177.384 175.510 0.180 0.000 1.019 20 N CA 0.861 54.021 53.050 0.184 0.000 0.857 20 N CB -0.146 38.423 38.487 0.138 0.000 0.997 20 N HN 0.298 nan 8.380 nan 0.000 0.426 21 Y N 1.364 121.740 120.300 0.127 0.000 2.181 21 Y HA -0.180 4.371 4.550 0.000 0.000 0.288 21 Y C 2.603 178.565 175.900 0.103 0.000 1.146 21 Y CA 1.467 59.628 58.100 0.101 0.000 1.164 21 Y CB -0.711 37.825 38.460 0.126 0.000 0.982 21 Y HN 0.135 nan 8.280 nan 0.000 0.515 22 c N 0.905 119.559 118.600 0.090 0.000 2.450 22 c HA -0.131 4.440 4.570 0.001 0.000 0.279 22 c C 2.705 176.796 174.090 0.001 0.000 1.335 22 c CA 1.280 57.611 56.329 0.003 0.000 1.749 22 c CB -1.505 41.100 42.510 0.158 0.000 1.963 22 c HN 0.695 nan 8.230 nan 0.000 0.501 23 N N 1.196 119.933 118.700 0.061 0.000 2.270 23 N HA -0.099 4.642 4.740 0.001 0.000 0.181 23 N C 1.325 176.830 175.510 -0.009 0.000 1.016 23 N CA 0.935 54.024 53.050 0.065 0.000 0.870 23 N CB -0.223 38.325 38.487 0.100 0.000 0.979 23 N HN 0.507 nan 8.380 nan 0.000 0.431 24 N N 1.393 120.053 118.700 -0.067 0.000 2.106 24 N HA -0.101 4.639 4.740 0.001 0.000 0.188 24 N C 1.476 176.890 175.510 -0.161 0.000 1.029 24 N CA 0.789 53.774 53.050 -0.108 0.000 0.848 24 N CB -0.352 38.065 38.487 -0.116 0.000 1.007 24 N HN 0.310 nan 8.380 nan 0.000 0.423 25 E N 0.890 120.947 120.200 -0.239 0.000 2.038 25 E HA -0.113 4.237 4.350 0.001 0.000 0.195 25 E C 2.278 178.860 176.600 -0.030 0.000 1.000 25 E CA 0.641 56.926 56.400 -0.192 0.000 0.803 25 E CB -0.650 28.911 29.700 -0.230 0.000 0.750 25 E HN 0.302 nan 8.360 nan 0.000 0.448 26 c N 0.693 119.314 118.600 0.036 0.000 2.413 26 c HA -0.160 4.411 4.570 0.001 0.000 0.276 26 c C 3.071 177.192 174.090 0.052 0.000 1.236 26 c CA 1.903 58.303 56.329 0.118 0.000 1.735 26 c CB -1.323 41.225 42.510 0.063 0.000 2.031 26 c HN 0.650 nan 8.230 nan 0.000 0.474 27 T N -0.832 113.707 114.554 -0.025 0.000 2.809 27 T HA -0.082 4.268 4.350 0.001 0.000 0.260 27 T C 1.683 176.239 174.700 -0.240 0.000 1.039 27 T CA 1.084 63.141 62.100 -0.072 0.000 1.141 27 T CB -0.324 68.522 68.868 -0.037 0.000 0.869 27 T HN 0.528 nan 8.240 nan 0.000 0.437 28 K N 0.549 120.796 120.400 -0.255 0.000 2.155 28 K HA 0.131 4.451 4.320 0.001 0.000 0.203 28 K C 2.093 178.357 176.600 -0.560 0.000 1.052 28 K CA 0.860 56.931 56.287 -0.362 0.000 0.948 28 K CB 0.035 32.397 32.500 -0.230 0.000 0.728 28 K HN 0.249 nan 8.250 nan 0.000 0.448 29 V N -0.766 118.833 119.914 -0.526 0.000 3.379 29 V HA -0.023 4.098 4.120 0.001 0.000 0.249 29 V C 0.689 176.295 176.094 -0.812 0.000 1.184 29 V CA 0.771 62.655 62.300 -0.693 0.000 1.106 29 V CB -0.040 31.332 31.823 -0.752 0.000 0.826 29 V HN 0.172 nan 8.190 nan 0.000 0.465 30 Y N -2.083 118.117 120.300 -0.168 0.000 2.500 30 Y HA 0.390 4.941 4.550 0.001 0.000 0.246 30 Y C 0.322 176.350 175.900 0.214 0.000 1.146 30 Y CA -1.565 56.577 58.100 0.070 0.000 1.230 30 Y CB -0.103 38.366 38.460 0.015 0.000 1.214 30 Y HN 0.199 nan 8.280 nan 0.000 0.526 31 Y N -1.188 119.146 120.300 0.057 0.000 3.589 31 Y HA -0.228 4.322 4.550 0.001 0.000 0.218 31 Y C 0.858 176.792 175.900 0.057 0.000 1.234 31 Y CA -0.410 57.715 58.100 0.040 0.000 1.576 31 Y CB -1.940 36.534 38.460 0.024 0.000 1.487 31 Y HN 0.175 nan 8.280 nan 0.000 0.616 32 A N -0.257 122.650 122.820 0.146 0.000 2.252 32 A HA 0.499 4.819 4.320 0.001 0.000 0.305 32 A C 1.178 178.822 177.584 0.100 0.000 1.097 32 A CA -0.043 52.064 52.037 0.118 0.000 0.849 32 A CB 0.506 19.559 19.000 0.088 0.000 1.142 32 A HN 0.203 nan 8.150 nan 0.000 0.499 33 D N -0.080 120.385 120.400 0.108 0.000 2.084 33 D HA 0.032 4.672 4.640 0.001 0.000 0.196 33 D C 0.391 176.755 176.300 0.107 0.000 0.985 33 D CA 1.608 55.666 54.000 0.097 0.000 0.826 33 D CB 0.042 40.900 40.800 0.096 0.000 0.978 33 D HN 0.585 nan 8.370 nan 0.000 0.456 34 K N -1.869 118.633 120.400 0.169 0.000 2.428 34 K HA 0.677 4.997 4.320 0.001 0.000 0.279 34 K C -0.518 176.242 176.600 0.267 0.000 1.041 34 K CA -1.017 55.389 56.287 0.199 0.000 0.887 34 K CB 2.462 35.087 32.500 0.208 0.000 1.535 34 K HN 0.094 nan 8.250 nan 0.000 0.417 35 G N 0.198 109.178 108.800 0.300 0.000 2.579 35 G HA2 0.534 4.495 3.960 0.001 0.000 0.292 35 G HA3 0.534 4.495 3.960 0.001 0.000 0.292 35 G C -2.251 172.894 174.900 0.409 0.000 1.484 35 G CA -0.640 44.643 45.100 0.305 0.000 0.813 35 G HN 0.576 nan 8.290 nan 0.000 0.515 36 Y N -1.696 118.713 120.300 0.181 0.000 2.670 36 Y HA 0.718 5.269 4.550 0.001 0.000 0.334 36 Y C -0.614 175.395 175.900 0.181 0.000 1.185 36 Y CA -2.298 55.913 58.100 0.185 0.000 1.053 36 Y CB 1.098 39.680 38.460 0.204 0.000 1.298 36 Y HN 0.828 nan 8.280 nan 0.000 0.459 37 c N 3.191 121.821 118.600 0.050 0.000 2.252 37 c HA 0.518 5.088 4.570 0.001 0.000 0.342 37 c C 0.162 174.079 174.090 -0.288 0.000 1.110 37 c CA -0.616 55.673 56.329 -0.066 0.000 1.581 37 c CB -2.250 40.307 42.510 0.078 0.000 2.087 37 c HN 0.780 nan 8.230 nan 0.000 0.500 38 c N 8.093 126.417 118.600 -0.461 0.000 2.239 38 c HA 0.484 5.054 4.570 0.001 0.000 0.325 38 c C 0.886 174.980 174.090 0.006 0.000 1.231 38 c CA -0.432 55.677 56.329 -0.367 0.000 1.652 38 c CB -1.689 40.426 42.510 -0.659 0.000 2.284 38 c HN 1.038 nan 8.230 nan 0.000 0.499 39 L N 6.933 128.180 121.223 0.038 0.000 3.634 39 L HA -0.249 4.092 4.340 0.001 0.000 0.423 39 L C 0.921 177.770 176.870 -0.036 0.000 1.253 39 L CA 0.425 55.277 54.840 0.020 0.000 0.885 39 L CB -1.629 40.443 42.059 0.022 0.000 1.789 39 L HN 0.970 nan 8.230 nan 0.000 0.904 40 L N -3.587 117.615 121.223 -0.035 0.000 4.696 40 L HA -0.274 4.066 4.340 0.001 0.000 0.425 40 L C 0.596 177.434 176.870 -0.054 0.000 1.115 40 L CA 1.252 56.060 54.840 -0.053 0.000 0.996 40 L CB -1.478 40.536 42.059 -0.074 0.000 2.077 40 L HN 0.505 nan 8.230 nan 0.000 0.792 41 K N -0.623 119.758 120.400 -0.032 0.000 2.385 41 K HA 0.579 4.900 4.320 0.001 0.000 0.248 41 K C -0.462 176.239 176.600 0.168 0.000 0.955 41 K CA -0.806 55.459 56.287 -0.037 0.000 0.816 41 K CB 2.450 34.694 32.500 -0.428 0.000 1.250 41 K HN -0.036 nan 8.250 nan 0.000 0.434 42 c N 2.562 121.268 118.600 0.177 0.000 2.555 42 c HA 0.145 4.715 4.570 0.001 0.000 0.385 42 c C -0.332 173.871 174.090 0.189 0.000 1.296 42 c CA -0.297 56.129 56.329 0.162 0.000 1.757 42 c CB -1.591 40.993 42.510 0.122 0.000 2.445 42 c HN 0.589 nan 8.230 nan 0.000 0.571 43 Y N 3.016 123.230 120.300 -0.143 0.000 2.328 43 Y HA 0.487 5.037 4.550 0.000 0.000 0.337 43 Y C 0.189 175.899 175.900 -0.317 0.000 1.008 43 Y CA -0.377 57.489 58.100 -0.389 0.000 1.129 43 Y CB 0.569 38.615 38.460 -0.689 0.000 1.185 43 Y HN 0.746 nan 8.280 nan 0.000 0.476 44 c N 6.561 124.751 118.600 -0.684 0.000 2.376 44 c HA 0.514 5.085 4.570 0.001 0.000 0.335 44 c C -0.625 173.106 174.090 -0.598 0.000 1.229 44 c CA -0.989 55.079 56.329 -0.435 0.000 1.867 44 c CB -0.308 42.046 42.510 -0.260 0.000 2.319 44 c HN 0.747 nan 8.230 nan 0.000 0.515 45 F N 1.206 121.123 119.950 -0.055 0.000 2.436 45 F HA 0.568 5.095 4.527 0.001 0.000 0.340 45 F C 1.140 176.929 175.800 -0.019 0.000 1.113 45 F CA 0.772 58.760 58.000 -0.020 0.000 1.022 45 F CB 1.376 40.408 39.000 0.054 0.000 1.128 45 F HN 0.944 nan 8.300 nan 0.000 0.466 46 G N 3.177 112.069 108.800 0.154 0.000 2.182 46 G HA2 -0.264 3.696 3.960 0.001 0.000 0.248 46 G HA3 -0.264 3.696 3.960 0.001 0.000 0.248 46 G C -0.120 174.815 174.900 0.057 0.000 1.042 46 G CA -0.539 44.620 45.100 0.098 0.000 0.775 46 G HN 0.573 nan 8.290 nan 0.000 0.501 47 L N -0.011 121.217 121.223 0.009 0.000 2.476 47 L HA 0.495 4.836 4.340 0.001 0.000 0.264 47 L C 1.434 178.320 176.870 0.025 0.000 1.224 47 L CA 0.080 54.927 54.840 0.012 0.000 0.821 47 L CB 0.456 42.480 42.059 -0.058 0.000 1.101 47 L HN 0.443 nan 8.230 nan 0.000 0.488 48 A N 0.569 123.414 122.820 0.041 0.000 2.388 48 A HA 0.094 4.415 4.320 0.001 0.000 0.257 48 A C 0.759 178.351 177.584 0.013 0.000 1.095 48 A CA -0.523 51.532 52.037 0.029 0.000 0.791 48 A CB 0.214 19.232 19.000 0.030 0.000 1.029 48 A HN 0.844 nan 8.150 nan 0.000 0.489 49 D N 0.972 121.378 120.400 0.009 0.000 2.271 49 D HA -0.170 4.470 4.640 0.001 0.000 0.207 49 D C 0.982 177.284 176.300 0.003 0.000 0.983 49 D CA 1.801 55.803 54.000 0.004 0.000 0.878 49 D CB 0.049 40.853 40.800 0.006 0.000 0.920 49 D HN 0.789 nan 8.370 nan 0.000 0.479 50 D N -0.047 120.357 120.400 0.006 0.000 2.333 50 D HA -0.068 4.572 4.640 0.001 0.000 0.208 50 D C 0.641 176.948 176.300 0.013 0.000 0.984 50 D CA 0.126 54.131 54.000 0.008 0.000 0.873 50 D CB 0.111 40.916 40.800 0.007 0.000 0.935 50 D HN -0.065 nan 8.370 nan 0.000 0.521 51 K N 2.163 122.573 120.400 0.016 0.000 2.448 51 K HA 0.187 4.507 4.320 0.001 0.000 0.278 51 K C -2.360 174.231 176.600 -0.016 0.000 1.009 51 K CA -1.468 54.830 56.287 0.020 0.000 0.995 51 K CB 0.353 32.868 32.500 0.024 0.000 0.917 51 K HN 0.079 nan 8.250 nan 0.000 0.481 52 P HA 0.090 nan 4.420 nan 0.000 0.282 52 P C -0.616 176.635 177.300 -0.082 0.000 1.262 52 P CA -0.449 62.632 63.100 -0.032 0.000 0.773 52 P CB 0.894 32.590 31.700 -0.008 0.000 0.879 53 V N 1.779 121.653 119.914 -0.067 0.000 3.046 53 V HA 0.485 4.605 4.120 0.001 0.000 0.316 53 V C -0.171 175.912 176.094 -0.018 0.000 1.104 53 V CA -1.308 60.947 62.300 -0.076 0.000 1.006 53 V CB 1.575 33.338 31.823 -0.099 0.000 1.058 53 V HN 0.253 nan 8.190 nan 0.000 0.440 54 L N 1.337 122.577 121.223 0.028 0.000 2.461 54 L HA 0.259 4.599 4.340 0.001 0.000 0.272 54 L C 0.166 177.070 176.870 0.057 0.000 1.197 54 L CA 0.200 55.064 54.840 0.040 0.000 0.836 54 L CB 0.612 42.704 42.059 0.054 0.000 1.105 54 L HN 0.914 nan 8.230 nan 0.000 0.477 55 D N 3.605 124.025 120.400 0.035 0.000 2.422 55 D HA 0.345 4.986 4.640 0.001 0.000 0.227 55 D C -0.252 176.082 176.300 0.056 0.000 1.190 55 D CA -0.245 53.786 54.000 0.051 0.000 0.905 55 D CB 0.234 41.059 40.800 0.042 0.000 1.034 55 D HN 0.301 nan 8.370 nan 0.000 0.507 56 I N -1.156 119.469 120.570 0.092 0.000 3.133 56 I HA 0.620 4.790 4.170 0.001 0.000 0.311 56 I C -0.255 175.980 176.117 0.197 0.000 1.072 56 I CA -1.217 60.123 61.300 0.065 0.000 1.015 56 I CB 1.031 39.111 38.000 0.132 0.000 1.233 56 I HN 0.077 nan 8.210 nan 0.000 0.473 57 W N 1.874 123.211 121.300 0.062 0.000 2.158 57 W HA 0.162 4.822 4.660 0.000 0.000 0.339 57 W C 1.149 177.700 176.519 0.054 0.000 1.294 57 W CA -0.346 57.025 57.345 0.043 0.000 1.231 57 W CB -0.312 29.163 29.460 0.025 0.000 1.143 57 W HN 0.625 nan 8.180 nan 0.000 0.571 58 D N 0.741 121.306 120.400 0.274 0.000 2.218 58 D HA -0.172 4.469 4.640 0.001 0.000 0.204 58 D C 2.064 178.473 176.300 0.181 0.000 0.976 58 D CA 1.875 55.982 54.000 0.177 0.000 0.853 58 D CB -0.215 40.653 40.800 0.113 0.000 0.939 58 D HN 0.323 nan 8.370 nan 0.000 0.481 59 S N 0.384 116.214 115.700 0.216 0.000 2.368 59 S HA -0.134 4.337 4.470 0.001 0.000 0.224 59 S C 2.107 176.841 174.600 0.223 0.000 1.029 59 S CA 1.327 59.644 58.200 0.195 0.000 0.988 59 S CB -0.744 62.562 63.200 0.175 0.000 0.838 59 S HN 0.101 nan 8.310 nan 0.000 0.462 60 T N 2.391 117.100 114.554 0.258 0.000 2.746 60 T HA -0.053 4.298 4.350 0.001 0.000 0.267 60 T C 1.770 176.557 174.700 0.144 0.000 1.039 60 T CA 1.734 63.934 62.100 0.167 0.000 1.142 60 T CB -0.386 68.546 68.868 0.107 0.000 0.866 60 T HN 0.583 nan 8.240 nan 0.000 0.444 61 K N 1.845 122.330 120.400 0.142 0.000 2.001 61 K HA -0.163 4.157 4.320 0.001 0.000 0.214 61 K C 1.924 178.575 176.600 0.085 0.000 1.050 61 K CA 2.042 58.394 56.287 0.108 0.000 0.934 61 K CB -0.570 32.018 32.500 0.146 0.000 0.718 61 K HN 0.226 nan 8.250 nan 0.000 0.443 62 N N -0.939 117.836 118.700 0.124 0.000 2.205 62 N HA -0.158 4.582 4.740 0.001 0.000 0.186 62 N C 1.462 177.035 175.510 0.106 0.000 1.015 62 N CA 1.371 54.488 53.050 0.112 0.000 0.862 62 N CB -0.338 38.215 38.487 0.111 0.000 0.986 62 N HN 0.330 nan 8.380 nan 0.000 0.429 63 Y N 0.774 121.075 120.300 0.002 0.000 2.114 63 Y HA -0.242 4.309 4.550 0.001 0.000 0.284 63 Y C 2.086 177.957 175.900 -0.049 0.000 1.143 63 Y CA 1.327 59.423 58.100 -0.006 0.000 1.135 63 Y CB -0.563 37.900 38.460 0.003 0.000 0.980 63 Y HN 0.078 nan 8.280 nan 0.000 0.499 64 c N 0.549 119.098 118.600 -0.085 0.000 2.432 64 c HA -0.124 4.447 4.570 0.001 0.000 0.280 64 c C 2.263 176.227 174.090 -0.210 0.000 1.353 64 c CA 1.033 57.130 56.329 -0.387 0.000 1.766 64 c CB -1.017 40.737 42.510 -1.260 0.000 1.924 64 c HN 0.588 nan 8.230 nan 0.000 0.509 65 D N 0.585 120.953 120.400 -0.053 0.000 2.178 65 D HA -0.050 4.590 4.640 0.001 0.000 0.202 65 D C 1.001 177.411 176.300 0.182 0.000 0.974 65 D CA 0.821 54.985 54.000 0.273 0.000 0.841 65 D CB -0.140 40.802 40.800 0.238 0.000 0.953 65 D HN 0.232 nan 8.370 nan 0.000 0.478 66 V N 1.841 121.762 119.914 0.013 0.000 2.149 66 V HA 0.116 4.237 4.120 0.001 0.000 0.245 66 V C 0.131 176.155 176.094 -0.117 0.000 1.349 66 V CA -0.027 62.238 62.300 -0.059 0.000 1.289 66 V CB -0.338 31.431 31.823 -0.090 0.000 1.401 66 V HN 0.032 nan 8.190 nan 0.000 0.501 67 Q N 3.122 122.843 119.800 -0.132 0.000 2.416 67 Q HA 0.614 4.955 4.340 0.001 0.000 0.281 67 Q C -1.646 174.166 176.000 -0.313 0.000 1.067 67 Q CA -0.599 55.044 55.803 -0.266 0.000 0.809 67 Q CB 2.158 30.599 28.738 -0.495 0.000 1.418 67 Q HN 0.333 nan 8.270 nan 0.000 0.411 68 I N 5.275 125.676 120.570 -0.281 0.000 2.439 68 I HA 0.290 4.461 4.170 0.001 0.000 0.285 68 I C 0.293 176.280 176.117 -0.216 0.000 1.021 68 I CA -0.229 60.923 61.300 -0.247 0.000 1.091 68 I CB 1.295 39.196 38.000 -0.164 0.000 1.242 68 I HN 0.868 nan 8.210 nan 0.000 0.439 69 I N 3.656 124.097 120.570 -0.215 0.000 2.731 69 I HA -0.027 4.144 4.170 0.001 0.000 0.260 69 I C 0.023 176.097 176.117 -0.072 0.000 1.138 69 I CA 0.838 62.065 61.300 -0.120 0.000 1.461 69 I CB 0.315 38.275 38.000 -0.067 0.000 1.128 69 I HN 0.673 nan 8.210 nan 0.000 0.438 70 D N -0.722 119.627 120.400 -0.085 0.000 2.742 70 D HA 0.191 4.832 4.640 0.001 0.000 0.262 70 D C -0.859 175.401 176.300 -0.067 0.000 1.240 70 D CA -0.593 53.373 54.000 -0.056 0.000 0.752 70 D CB 0.615 41.397 40.800 -0.029 0.000 1.290 70 D HN -0.108 nan 8.370 nan 0.000 0.420 71 L N 1.015 122.208 121.223 -0.050 0.000 2.783 71 L HA 0.573 4.913 4.340 0.001 0.000 0.235 71 L C -0.048 176.800 176.870 -0.037 0.000 1.260 71 L CA -0.188 54.622 54.840 -0.049 0.000 1.184 71 L CB -0.746 41.289 42.059 -0.041 0.000 1.472 71 L HN 0.632 nan 8.230 nan 0.000 0.426 72 S N 0.000 115.678 115.700 -0.037 0.000 2.498 72 S HA 0.000 4.470 4.470 0.001 0.000 0.327 72 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 72 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 72 S HN 0.000 nan 8.310 nan 0.000 0.517