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 1l0s_1_B DATA FIRST_RESID 3 DATA SEQUENCE ScTNTNSQLS ANSKcEKSTL TNcXVDKSEV FGTTcTGSRF DGVTITTSTS DATA SEQUENCE TGSRISGPGc KISTcIITGG VPAPSAAcKI SGcTFSAN 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.604 174.600 0.006 0.000 1.055 3 S CA 0.000 58.205 58.200 0.008 0.000 1.107 3 S CB 0.000 63.206 63.200 0.010 0.000 0.593 4 c N 2.686 121.285 118.600 -0.002 0.000 2.397 4 c HA 0.797 5.367 4.570 0.000 0.000 0.343 4 c C 0.238 174.327 174.090 -0.001 0.000 1.188 4 c CA -0.221 56.106 56.329 -0.003 0.000 1.992 4 c CB 1.105 43.606 42.510 -0.015 0.000 2.358 4 c HN 0.568 nan 8.230 nan 0.000 0.518 5 T N 2.857 117.412 114.554 0.002 0.000 2.762 5 T HA 0.176 4.526 4.350 0.000 0.000 0.303 5 T C -0.143 174.554 174.700 -0.005 0.000 0.977 5 T CA 0.190 62.290 62.100 0.000 0.000 0.961 5 T CB -0.239 68.631 68.868 0.004 0.000 0.944 5 T HN 0.696 nan 8.240 nan 0.000 0.481 6 N N 2.878 121.573 118.700 -0.008 0.000 2.457 6 N HA 0.242 4.982 4.740 0.000 0.000 0.250 6 N C -0.904 174.597 175.510 -0.014 0.000 0.982 6 N CA -0.445 52.597 53.050 -0.014 0.000 0.941 6 N CB 0.587 39.065 38.487 -0.016 0.000 1.120 6 N HN 0.316 nan 8.380 nan 0.000 0.505 7 T N 3.219 117.762 114.554 -0.018 0.000 2.893 7 T HA 0.145 4.495 4.350 0.000 0.000 0.324 7 T C 0.143 174.829 174.700 -0.023 0.000 1.082 7 T CA -0.341 61.749 62.100 -0.017 0.000 0.983 7 T CB 0.260 69.119 68.868 -0.015 0.000 1.005 7 T HN 0.767 nan 8.240 nan 0.000 0.475 8 N N 2.468 121.155 118.700 -0.022 0.000 2.714 8 N HA -0.206 4.534 4.740 0.000 0.000 0.252 8 N C -0.781 174.709 175.510 -0.033 0.000 1.014 8 N CA 0.695 53.730 53.050 -0.025 0.000 0.735 8 N CB -0.913 37.560 38.487 -0.023 0.000 0.924 8 N HN 0.493 nan 8.380 nan 0.000 0.540 9 S N 0.318 115.997 115.700 -0.034 0.000 2.600 9 S HA 0.609 5.079 4.470 0.000 0.000 0.300 9 S C -0.693 173.885 174.600 -0.037 0.000 1.087 9 S CA -0.797 57.376 58.200 -0.045 0.000 0.965 9 S CB 2.109 65.279 63.200 -0.051 0.000 1.089 9 S HN 0.314 nan 8.310 nan 0.000 0.496 10 Q N 1.056 120.830 119.800 -0.042 0.000 2.323 10 Q HA 0.559 4.899 4.340 0.000 0.000 0.271 10 Q C -1.794 174.188 176.000 -0.030 0.000 1.048 10 Q CA -0.711 55.073 55.803 -0.032 0.000 0.792 10 Q CB 2.013 30.734 28.738 -0.028 0.000 1.280 10 Q HN 0.328 nan 8.270 nan 0.000 0.441 11 L N 1.582 122.792 121.223 -0.022 0.000 2.329 11 L HA 0.421 4.761 4.340 0.000 0.000 0.279 11 L C 0.149 177.012 176.870 -0.011 0.000 1.014 11 L CA -0.172 54.659 54.840 -0.015 0.000 0.814 11 L CB 1.979 44.029 42.059 -0.016 0.000 1.257 11 L HN 0.712 nan 8.230 nan 0.000 0.424 12 S N 1.621 117.317 115.700 -0.006 0.000 2.589 12 S HA 0.326 4.796 4.470 0.000 0.000 0.265 12 S C 1.347 175.944 174.600 -0.006 0.000 1.342 12 S CA 0.005 58.202 58.200 -0.005 0.000 1.005 12 S CB 0.924 64.124 63.200 -0.000 0.000 0.909 12 S HN 0.756 nan 8.310 nan 0.000 0.555 13 A N 1.546 124.363 122.820 -0.006 0.000 1.978 13 A HA -0.131 4.189 4.320 0.000 0.000 0.220 13 A C 1.695 179.276 177.584 -0.005 0.000 1.170 13 A CA 1.445 53.478 52.037 -0.006 0.000 0.636 13 A CB -1.238 17.759 19.000 -0.004 0.000 0.810 13 A HN 1.011 nan 8.150 nan 0.000 0.448 14 N N -0.997 117.700 118.700 -0.004 0.000 2.378 14 N HA 0.187 4.927 4.740 0.000 0.000 0.243 14 N C -0.507 175.000 175.510 -0.005 0.000 1.137 14 N CA -0.084 52.965 53.050 -0.002 0.000 0.862 14 N CB 0.425 38.912 38.487 0.001 0.000 1.116 14 N HN 0.115 nan 8.380 nan 0.000 0.499 15 S N 0.389 116.083 115.700 -0.011 0.000 2.513 15 S HA 0.436 4.906 4.470 0.000 0.000 0.299 15 S C -0.759 173.816 174.600 -0.041 0.000 1.087 15 S CA -0.746 57.443 58.200 -0.019 0.000 1.012 15 S CB 1.714 64.911 63.200 -0.006 0.000 1.044 15 S HN 0.138 nan 8.310 nan 0.000 0.485 16 K N 1.382 121.734 120.400 -0.080 0.000 2.378 16 K HA 0.486 4.806 4.320 0.000 0.000 0.252 16 K C -1.129 175.343 176.600 -0.213 0.000 0.931 16 K CA -0.459 55.753 56.287 -0.125 0.000 0.794 16 K CB 1.692 34.117 32.500 -0.125 0.000 1.181 16 K HN 0.672 nan 8.250 nan 0.000 0.425 17 c N 2.351 120.846 118.600 -0.175 0.000 2.417 17 c HA 0.562 5.132 4.570 0.000 0.000 0.324 17 c C -0.729 173.245 174.090 -0.193 0.000 1.240 17 c CA -0.245 55.972 56.329 -0.188 0.000 1.632 17 c CB 0.264 42.724 42.510 -0.085 0.000 2.241 17 c HN 0.815 nan 8.230 nan 0.000 0.499 18 E N 2.906 122.967 120.200 -0.233 0.000 2.260 18 E HA 0.277 4.627 4.350 0.000 0.000 0.266 18 E C -0.769 175.837 176.600 0.010 0.000 0.887 18 E CA -0.445 55.900 56.400 -0.092 0.000 0.777 18 E CB 1.300 30.971 29.700 -0.049 0.000 1.205 18 E HN 0.726 nan 8.360 nan 0.000 0.414 19 K N 0.759 121.178 120.400 0.032 0.000 3.177 19 K HA -0.173 4.147 4.320 0.000 0.000 0.266 19 K C -0.625 176.003 176.600 0.047 0.000 0.937 19 K CA 0.578 56.894 56.287 0.048 0.000 0.702 19 K CB -1.155 31.389 32.500 0.074 0.000 1.365 19 K HN 0.296 nan 8.250 nan 0.000 0.466 20 S N -0.582 115.134 115.700 0.028 0.000 2.671 20 S HA 0.527 4.997 4.470 0.000 0.000 0.299 20 S C -0.200 174.417 174.600 0.028 0.000 1.116 20 S CA -0.874 57.348 58.200 0.037 0.000 0.912 20 S CB 2.232 65.454 63.200 0.037 0.000 1.130 20 S HN 0.153 nan 8.310 nan 0.000 0.501 21 T N 2.373 116.948 114.554 0.035 0.000 2.791 21 T HA 0.513 4.863 4.350 0.000 0.000 0.288 21 T C -1.297 173.414 174.700 0.018 0.000 0.999 21 T CA -0.412 61.702 62.100 0.022 0.000 0.952 21 T CB 0.432 69.313 68.868 0.022 0.000 0.938 21 T HN 0.145 nan 8.240 nan 0.000 0.444 22 L N 3.915 125.139 121.223 0.001 0.000 2.298 22 L HA 0.500 4.840 4.340 0.000 0.000 0.284 22 L C 0.281 177.133 176.870 -0.031 0.000 1.013 22 L CA -0.209 54.619 54.840 -0.020 0.000 0.824 22 L CB 1.238 43.281 42.059 -0.026 0.000 1.221 22 L HN 0.642 nan 8.230 nan 0.000 0.418 23 T N 2.810 117.339 114.554 -0.042 0.000 2.864 23 T HA 0.329 4.679 4.350 0.000 0.000 0.299 23 T C 0.152 174.818 174.700 -0.057 0.000 1.011 23 T CA -0.579 61.497 62.100 -0.039 0.000 0.975 23 T CB 0.239 69.091 68.868 -0.025 0.000 0.962 23 T HN 0.638 nan 8.240 nan 0.000 0.448 24 N N 1.198 119.866 118.700 -0.054 0.000 2.727 24 N HA -0.164 4.576 4.740 0.000 0.000 0.251 24 N C -0.342 175.113 175.510 -0.092 0.000 1.040 24 N CA -0.043 52.971 53.050 -0.060 0.000 0.712 24 N CB -1.046 37.412 38.487 -0.049 0.000 0.912 24 N HN 0.473 nan 8.380 nan 0.000 0.545 28 D N 3.470 123.904 120.400 0.056 0.000 2.649 28 D HA 0.608 5.248 4.640 0.000 0.000 0.249 28 D C 0.111 176.431 176.300 0.032 0.000 1.112 28 D CA -0.436 53.583 54.000 0.031 0.000 0.850 28 D CB 1.654 42.466 40.800 0.020 0.000 1.399 28 D HN 0.574 nan 8.370 nan 0.000 0.503 29 K N 0.980 121.391 120.400 0.017 0.000 3.078 29 K HA -0.138 4.182 4.320 0.000 0.000 0.261 29 K C -0.712 175.895 176.600 0.012 0.000 0.947 29 K CA 0.694 56.987 56.287 0.011 0.000 0.702 29 K CB -1.639 30.865 32.500 0.007 0.000 1.318 29 K HN 0.284 nan 8.250 nan 0.000 0.473 30 S N 0.076 115.786 115.700 0.016 0.000 2.632 30 S HA 0.443 4.913 4.470 0.000 0.000 0.289 30 S C -0.838 173.747 174.600 -0.025 0.000 1.115 30 S CA -1.103 57.101 58.200 0.007 0.000 0.889 30 S CB 2.287 65.516 63.200 0.047 0.000 1.116 30 S HN 0.245 nan 8.310 nan 0.000 0.486 31 E N 1.199 121.369 120.200 -0.050 0.000 2.191 31 E HA 0.501 4.851 4.350 0.000 0.000 0.263 31 E C -1.521 174.953 176.600 -0.209 0.000 0.881 31 E CA -0.541 55.766 56.400 -0.155 0.000 0.757 31 E CB 1.923 31.614 29.700 -0.016 0.000 1.147 31 E HN 0.274 nan 8.360 nan 0.000 0.414 32 V N 4.541 124.244 119.914 -0.353 0.000 2.357 32 V HA 0.414 4.534 4.120 0.000 0.000 0.284 32 V C -0.823 175.039 176.094 -0.387 0.000 1.018 32 V CA -0.641 61.531 62.300 -0.214 0.000 0.841 32 V CB 0.252 32.060 31.823 -0.025 0.000 0.991 32 V HN 0.537 nan 8.190 nan 0.000 0.437 33 F N 1.852 121.808 119.950 0.010 0.000 2.467 33 F HA 0.642 5.169 4.527 0.000 0.000 0.336 33 F C 1.164 176.974 175.800 0.017 0.000 1.123 33 F CA -0.447 57.560 58.000 0.012 0.000 0.964 33 F CB 1.980 40.980 39.000 0.000 0.000 1.136 33 F HN 0.709 nan 8.300 nan 0.000 0.447 34 G N 2.330 111.246 108.800 0.194 0.000 2.421 34 G HA2 -0.219 3.741 3.960 0.000 0.000 0.300 34 G HA3 -0.219 3.741 3.960 0.000 0.000 0.300 34 G C -0.173 174.789 174.900 0.102 0.000 0.974 34 G CA 0.536 45.711 45.100 0.124 0.000 1.062 34 G HN 0.671 nan 8.290 nan 0.000 0.514 35 T N -0.327 114.286 114.554 0.098 0.000 2.924 35 T HA 0.657 5.007 4.350 0.000 0.000 0.291 35 T C 0.088 174.849 174.700 0.101 0.000 1.045 35 T CA -0.227 61.935 62.100 0.104 0.000 1.015 35 T CB 1.815 70.757 68.868 0.123 0.000 1.103 35 T HN 0.130 nan 8.240 nan 0.000 0.496 36 T N 1.636 116.253 114.554 0.104 0.000 2.756 36 T HA 0.382 4.732 4.350 0.000 0.000 0.290 36 T C -0.547 174.219 174.700 0.110 0.000 0.985 36 T CA -0.339 61.812 62.100 0.084 0.000 0.955 36 T CB 0.144 69.048 68.868 0.061 0.000 0.930 36 T HN 0.673 nan 8.240 nan 0.000 0.451 37 c N 4.966 123.612 118.600 0.077 0.000 2.264 37 c HA 0.689 5.259 4.570 0.000 0.000 0.324 37 c C 0.120 174.185 174.090 -0.042 0.000 1.267 37 c CA -0.233 56.107 56.329 0.018 0.000 1.618 37 c CB -1.014 41.455 42.510 -0.069 0.000 2.278 37 c HN 0.913 nan 8.230 nan 0.000 0.499 38 T N 3.737 118.265 114.554 -0.043 0.000 2.847 38 T HA 0.531 4.881 4.350 0.000 0.000 0.291 38 T C 0.629 175.291 174.700 -0.064 0.000 0.998 38 T CA 0.492 62.566 62.100 -0.043 0.000 0.967 38 T CB 1.222 70.084 68.868 -0.010 0.000 0.954 38 T HN 1.453 nan 8.240 nan 0.000 0.441 39 G N 3.113 111.866 108.800 -0.079 0.000 2.421 39 G HA2 -0.198 3.762 3.960 0.000 0.000 0.300 39 G HA3 -0.198 3.762 3.960 0.000 0.000 0.300 39 G C 0.094 174.936 174.900 -0.096 0.000 0.974 39 G CA 0.304 45.358 45.100 -0.076 0.000 1.062 39 G HN 0.757 nan 8.290 nan 0.000 0.514 40 S N -1.097 114.496 115.700 -0.179 0.000 2.632 40 S HA 0.788 5.258 4.470 0.000 0.000 0.289 40 S C 0.007 174.400 174.600 -0.346 0.000 1.115 40 S CA -0.948 57.116 58.200 -0.227 0.000 0.889 40 S CB 2.373 65.414 63.200 -0.265 0.000 1.116 40 S HN 0.592 nan 8.310 nan 0.000 0.486 41 R N 0.842 121.191 120.500 -0.252 0.000 2.534 41 R HA 0.589 4.929 4.340 0.000 0.000 0.301 41 R C -1.974 174.308 176.300 -0.030 0.000 0.961 41 R CA -0.432 55.560 56.100 -0.181 0.000 0.871 41 R CB 0.666 30.933 30.300 -0.056 0.000 1.170 41 R HN 0.479 nan 8.270 nan 0.000 0.446 42 F N 1.878 121.817 119.950 -0.018 0.000 2.493 42 F HA 0.323 4.850 4.527 0.000 0.000 0.329 42 F C -0.172 175.607 175.800 -0.034 0.000 1.126 42 F CA -1.437 56.547 58.000 -0.027 0.000 0.937 42 F CB 1.904 40.891 39.000 -0.021 0.000 1.146 42 F HN 0.395 nan 8.300 nan 0.000 0.442 43 D N 1.447 121.936 120.400 0.148 0.000 2.476 43 D HA 0.443 5.083 4.640 0.000 0.000 0.251 43 D C 0.483 176.790 176.300 0.013 0.000 1.291 43 D CA -0.010 54.026 54.000 0.059 0.000 0.939 43 D CB 1.321 42.139 40.800 0.030 0.000 1.221 43 D HN 0.809 nan 8.370 nan 0.000 0.567 44 G N 2.208 111.013 108.800 0.009 0.000 2.256 44 G HA2 -0.062 3.898 3.960 0.000 0.000 0.272 44 G HA3 -0.062 3.898 3.960 0.000 0.000 0.272 44 G C 0.018 174.893 174.900 -0.041 0.000 1.076 44 G CA 0.442 45.533 45.100 -0.015 0.000 0.882 44 G HN 1.049 nan 8.290 nan 0.000 0.497 45 V N -1.309 118.573 119.914 -0.053 0.000 2.914 45 V HA 0.939 5.059 4.120 0.000 0.000 0.314 45 V C -0.096 175.937 176.094 -0.101 0.000 1.084 45 V CA 0.020 62.254 62.300 -0.111 0.000 0.963 45 V CB 2.543 34.236 31.823 -0.217 0.000 1.025 45 V HN 0.501 nan 8.190 nan 0.000 0.432 46 T N 7.384 121.890 114.554 -0.079 0.000 2.809 46 T HA 0.545 4.895 4.350 0.000 0.000 0.296 46 T C -0.554 174.121 174.700 -0.041 0.000 1.015 46 T CA 0.076 62.171 62.100 -0.009 0.000 0.954 46 T CB 0.544 69.440 68.868 0.047 0.000 0.950 46 T HN 0.729 nan 8.240 nan 0.000 0.450 47 I N 4.059 124.589 120.570 -0.067 0.000 2.465 47 I HA 0.623 4.793 4.170 0.000 0.000 0.291 47 I C -0.279 175.874 176.117 0.060 0.000 1.014 47 I CA -0.358 60.886 61.300 -0.094 0.000 1.093 47 I CB 1.497 39.284 38.000 -0.355 0.000 1.267 47 I HN 0.650 nan 8.210 nan 0.000 0.431 48 T N 1.140 115.735 114.554 0.068 0.000 2.861 48 T HA 0.357 4.707 4.350 0.000 0.000 0.287 48 T C 0.208 174.952 174.700 0.072 0.000 1.003 48 T CA 0.156 62.326 62.100 0.116 0.000 0.977 48 T CB 1.459 70.370 68.868 0.072 0.000 0.996 48 T HN 0.927 nan 8.240 nan 0.000 0.448 49 T N 0.697 115.303 114.554 0.088 0.000 3.558 49 T HA -0.149 4.201 4.350 0.000 0.000 0.391 49 T C 0.150 174.881 174.700 0.052 0.000 0.766 49 T CA 0.913 63.051 62.100 0.063 0.000 1.951 49 T CB -2.559 66.335 68.868 0.042 0.000 1.743 49 T HN 0.884 nan 8.240 nan 0.000 0.688 50 S N -0.093 115.644 115.700 0.062 0.000 2.677 50 S HA 0.791 5.261 4.470 0.000 0.000 0.304 50 S C -0.032 174.619 174.600 0.084 0.000 1.108 50 S CA -0.845 57.392 58.200 0.061 0.000 0.944 50 S CB 2.314 65.544 63.200 0.051 0.000 1.127 50 S HN 0.548 nan 8.310 nan 0.000 0.511 51 T N 1.673 116.278 114.554 0.085 0.000 2.864 51 T HA 0.482 4.832 4.350 0.000 0.000 0.299 51 T C -0.838 173.936 174.700 0.123 0.000 1.011 51 T CA -0.360 61.796 62.100 0.094 0.000 0.975 51 T CB 1.276 70.181 68.868 0.061 0.000 0.962 51 T HN 0.384 nan 8.240 nan 0.000 0.448 52 S N 3.052 118.857 115.700 0.176 0.000 2.566 52 S HA 0.577 5.047 4.470 0.000 0.000 0.324 52 S C -0.387 174.283 174.600 0.115 0.000 1.081 52 S CA -0.493 57.835 58.200 0.213 0.000 1.105 52 S CB 0.371 63.845 63.200 0.457 0.000 0.981 52 S HN 0.615 nan 8.310 nan 0.000 0.464 53 T N 3.483 118.088 114.554 0.084 0.000 2.792 53 T HA 0.573 4.923 4.350 0.000 0.000 0.280 53 T C 0.720 175.442 174.700 0.037 0.000 0.990 53 T CA 0.112 62.237 62.100 0.042 0.000 0.960 53 T CB 1.210 70.097 68.868 0.032 0.000 0.939 53 T HN 1.169 nan 8.240 nan 0.000 0.439 54 G N 3.309 112.114 108.800 0.010 0.000 2.396 54 G HA2 -0.188 3.772 3.960 0.000 0.000 0.288 54 G HA3 -0.188 3.772 3.960 0.000 0.000 0.288 54 G C 0.053 174.974 174.900 0.034 0.000 0.926 54 G CA 0.216 45.321 45.100 0.007 0.000 1.211 54 G HN 0.753 nan 8.290 nan 0.000 0.496 55 S N -0.692 115.039 115.700 0.051 0.000 2.599 55 S HA 0.775 5.245 4.470 0.000 0.000 0.287 55 S C -0.019 174.645 174.600 0.106 0.000 1.105 55 S CA -1.061 57.205 58.200 0.110 0.000 0.899 55 S CB 2.041 65.357 63.200 0.193 0.000 1.100 55 S HN 0.523 nan 8.310 nan 0.000 0.482 56 R N 1.100 121.676 120.500 0.127 0.000 2.393 56 R HA 0.614 4.954 4.340 0.000 0.000 0.315 56 R C -1.171 175.196 176.300 0.112 0.000 0.952 56 R CA -0.342 55.819 56.100 0.101 0.000 0.842 56 R CB 1.090 31.422 30.300 0.054 0.000 1.163 56 R HN 0.535 nan 8.270 nan 0.000 0.450 57 I N 1.595 122.243 120.570 0.130 0.000 2.447 57 I HA 0.338 4.508 4.170 0.000 0.000 0.287 57 I C -0.392 175.680 176.117 -0.076 0.000 1.023 57 I CA -0.522 60.742 61.300 -0.061 0.000 1.083 57 I CB 2.184 40.189 38.000 0.008 0.000 1.245 57 I HN 0.468 nan 8.210 nan 0.000 0.434 58 S N 2.796 118.381 115.700 -0.192 0.000 2.568 58 S HA 0.745 5.215 4.470 0.000 0.000 0.293 58 S C 0.328 174.839 174.600 -0.149 0.000 1.089 58 S CA -0.621 57.508 58.200 -0.118 0.000 0.945 58 S CB 2.171 65.325 63.200 -0.077 0.000 1.077 58 S HN 0.804 nan 8.310 nan 0.000 0.485 59 G N 1.187 109.932 108.800 -0.092 0.000 3.182 59 G HA2 0.554 4.514 3.960 0.000 0.000 0.167 59 G HA3 0.554 4.514 3.960 0.000 0.000 0.167 59 G C -2.649 172.217 174.900 -0.058 0.000 1.537 59 G CA -0.828 44.224 45.100 -0.081 0.000 1.046 59 G HN 0.505 nan 8.290 nan 0.000 0.580 60 P HA 0.355 nan 4.420 nan 0.000 0.274 60 P C 0.542 177.823 177.300 -0.032 0.000 1.231 60 P CA 1.000 64.082 63.100 -0.030 0.000 0.790 60 P CB 0.913 32.602 31.700 -0.019 0.000 0.951 61 G N 0.820 109.603 108.800 -0.028 0.000 2.168 61 G HA2 -0.282 3.678 3.960 0.000 0.000 0.257 61 G HA3 -0.282 3.678 3.960 0.000 0.000 0.257 61 G C 0.404 175.284 174.900 -0.033 0.000 0.997 61 G CA -0.034 45.052 45.100 -0.023 0.000 0.708 61 G HN 0.873 nan 8.290 nan 0.000 0.520 62 c N 0.923 119.490 118.600 -0.056 0.000 2.648 62 c HA 0.610 5.180 4.570 0.000 0.000 0.419 62 c C 0.667 174.721 174.090 -0.059 0.000 1.352 62 c CA -0.444 55.839 56.329 -0.076 0.000 1.816 62 c CB -0.219 42.207 42.510 -0.141 0.000 2.598 62 c HN 0.421 nan 8.230 nan 0.000 0.598 63 K N 6.332 126.712 120.400 -0.032 0.000 2.413 63 K HA 0.658 4.978 4.320 0.000 0.000 0.257 63 K C -1.023 175.580 176.600 0.004 0.000 0.946 63 K CA -0.277 56.000 56.287 -0.016 0.000 0.823 63 K CB 1.617 34.114 32.500 -0.005 0.000 1.109 63 K HN 0.686 nan 8.250 nan 0.000 0.427 64 I N 1.260 121.827 120.570 -0.006 0.000 2.498 64 I HA 0.233 4.403 4.170 0.000 0.000 0.290 64 I C -0.623 175.501 176.117 0.012 0.000 1.032 64 I CA -0.673 60.639 61.300 0.020 0.000 1.073 64 I CB 2.204 40.215 38.000 0.020 0.000 1.251 64 I HN 0.449 nan 8.210 nan 0.000 0.426 65 S N 3.307 119.019 115.700 0.019 0.000 2.614 65 S HA 0.405 4.875 4.470 0.000 0.000 0.288 65 S C -0.260 174.349 174.600 0.014 0.000 1.137 65 S CA -0.273 57.934 58.200 0.013 0.000 0.992 65 S CB 0.998 64.199 63.200 0.002 0.000 1.026 65 S HN 0.768 nan 8.310 nan 0.000 0.486 66 T N 2.261 116.826 114.554 0.018 0.000 3.506 66 T HA -0.154 4.196 4.350 0.000 0.000 0.407 66 T C 0.029 174.737 174.700 0.013 0.000 0.766 66 T CA 0.843 62.953 62.100 0.016 0.000 2.070 66 T CB -2.435 66.438 68.868 0.009 0.000 1.712 66 T HN 0.683 nan 8.240 nan 0.000 0.692 67 c N 1.041 119.653 118.600 0.020 0.000 2.889 67 c HA 0.845 5.415 4.570 0.000 0.000 0.307 67 c C 0.491 174.594 174.090 0.020 0.000 1.251 67 c CA -1.229 55.106 56.329 0.010 0.000 1.593 67 c CB 2.011 44.526 42.510 0.008 0.000 2.104 67 c HN 0.863 nan 8.230 nan 0.000 0.476 68 I N 3.206 123.778 120.570 0.004 0.000 2.389 68 I HA 0.543 4.713 4.170 0.000 0.000 0.288 68 I C -1.365 174.753 176.117 0.003 0.000 0.999 68 I CA -0.336 60.974 61.300 0.017 0.000 1.129 68 I CB 0.468 38.473 38.000 0.008 0.000 1.288 68 I HN 0.473 nan 8.210 nan 0.000 0.444 69 I N 6.785 127.383 120.570 0.046 0.000 2.382 69 I HA 0.356 4.526 4.170 0.000 0.000 0.285 69 I C -0.183 175.974 176.117 0.066 0.000 1.007 69 I CA -0.420 60.909 61.300 0.049 0.000 1.142 69 I CB 0.886 38.983 38.000 0.161 0.000 1.289 69 I HN 0.450 nan 8.210 nan 0.000 0.453 70 T N 3.663 118.235 114.554 0.029 0.000 2.812 70 T HA 0.521 4.872 4.350 0.000 0.000 0.282 70 T C 0.798 175.517 174.700 0.032 0.000 0.990 70 T CA -0.338 61.781 62.100 0.032 0.000 0.960 70 T CB 1.633 70.510 68.868 0.015 0.000 0.948 70 T HN 0.985 nan 8.240 nan 0.000 0.438 71 G N 2.130 110.955 108.800 0.042 0.000 2.356 71 G HA2 -0.015 3.945 3.960 0.000 0.000 0.296 71 G HA3 -0.015 3.945 3.960 0.000 0.000 0.296 71 G C 1.130 176.063 174.900 0.055 0.000 1.022 71 G CA 0.485 45.609 45.100 0.040 0.000 0.961 71 G HN 1.869 nan 8.290 nan 0.000 0.510 72 G N -3.271 105.584 108.800 0.092 0.000 2.148 72 G HA2 0.002 3.962 3.960 0.000 0.000 0.254 72 G HA3 0.002 3.962 3.960 0.000 0.000 0.254 72 G C 0.253 175.203 174.900 0.083 0.000 0.981 72 G CA 0.557 45.740 45.100 0.138 0.000 0.670 72 G HN 1.716 nan 8.290 nan 0.000 0.528 73 V N 2.367 122.283 119.914 0.002 0.000 2.376 73 V HA 0.507 4.628 4.120 0.000 0.000 0.287 73 V C -1.958 174.030 176.094 -0.177 0.000 1.015 73 V CA -1.554 60.690 62.300 -0.093 0.000 0.834 73 V CB 2.314 34.106 31.823 -0.051 0.000 1.001 73 V HN 0.203 nan 8.190 nan 0.000 0.428 74 P HA 0.363 nan 4.420 nan 0.000 0.287 74 P C -0.313 176.854 177.300 -0.221 0.000 1.307 74 P CA -0.060 62.815 63.100 -0.374 0.000 0.777 74 P CB 1.523 32.760 31.700 -0.772 0.000 0.883 75 A N 6.745 129.487 122.820 -0.129 0.000 2.462 75 A HA 0.397 4.717 4.320 0.000 0.000 0.243 75 A C -2.006 175.529 177.584 -0.081 0.000 1.076 75 A CA -1.028 50.958 52.037 -0.085 0.000 0.773 75 A CB -1.152 17.817 19.000 -0.051 0.000 1.010 75 A HN 0.408 nan 8.150 nan 0.000 0.493 76 P HA 0.376 nan 4.420 nan 0.000 0.276 76 P C -0.536 176.742 177.300 -0.036 0.000 1.230 76 P CA 0.109 63.178 63.100 -0.052 0.000 0.776 76 P CB 1.217 32.891 31.700 -0.042 0.000 0.888 77 S N 1.372 117.054 115.700 -0.030 0.000 2.543 77 S HA 0.512 4.982 4.470 0.000 0.000 0.273 77 S C 0.873 175.464 174.600 -0.015 0.000 1.152 77 S CA -0.118 58.070 58.200 -0.020 0.000 0.910 77 S CB 0.872 64.061 63.200 -0.018 0.000 1.105 77 S HN 0.325 nan 8.310 nan 0.000 0.465 78 A N 3.227 126.040 122.820 -0.011 0.000 2.032 78 A HA 0.120 4.440 4.320 0.000 0.000 0.221 78 A C 1.922 179.501 177.584 -0.007 0.000 1.165 78 A CA 2.113 54.145 52.037 -0.008 0.000 0.645 78 A CB -0.752 18.244 19.000 -0.007 0.000 0.807 78 A HN 1.306 nan 8.150 nan 0.000 0.453 79 A N -1.963 120.853 122.820 -0.007 0.000 2.169 79 A HA 0.218 4.538 4.320 0.000 0.000 0.210 79 A C 1.185 178.766 177.584 -0.004 0.000 1.168 79 A CA 0.587 52.621 52.037 -0.005 0.000 0.813 79 A CB -0.769 18.230 19.000 -0.003 0.000 0.861 79 A HN 0.709 nan 8.150 nan 0.000 0.481 80 c N 1.895 120.491 118.600 -0.007 0.000 2.555 80 c HA 0.599 5.170 4.570 0.000 0.000 0.385 80 c C -0.332 173.757 174.090 -0.001 0.000 1.296 80 c CA -0.585 55.740 56.329 -0.006 0.000 1.757 80 c CB -1.254 41.244 42.510 -0.020 0.000 2.445 80 c HN 0.300 nan 8.230 nan 0.000 0.571 81 K N 6.069 126.474 120.400 0.008 0.000 2.339 81 K HA 0.702 5.022 4.320 0.000 0.000 0.264 81 K C -0.608 176.013 176.600 0.034 0.000 0.986 81 K CA -0.003 56.292 56.287 0.014 0.000 0.866 81 K CB 0.927 33.432 32.500 0.008 0.000 1.103 81 K HN 0.693 nan 8.250 nan 0.000 0.441 82 I N 0.656 121.256 120.570 0.049 0.000 2.646 82 I HA 0.491 4.661 4.170 0.000 0.000 0.299 82 I C -0.557 175.606 176.117 0.076 0.000 1.036 82 I CA -0.864 60.494 61.300 0.097 0.000 1.074 82 I CB 2.315 40.412 38.000 0.162 0.000 1.258 82 I HN 0.406 nan 8.210 nan 0.000 0.430 83 S N 2.967 118.708 115.700 0.069 0.000 2.626 83 S HA 0.547 5.017 4.470 0.000 0.000 0.275 83 S C 0.020 174.630 174.600 0.016 0.000 1.175 83 S CA 0.190 58.414 58.200 0.039 0.000 0.982 83 S CB 1.208 64.421 63.200 0.020 0.000 1.093 83 S HN 1.205 nan 8.310 nan 0.000 0.472 84 G N 2.881 111.690 108.800 0.014 0.000 2.273 84 G HA2 -0.208 3.752 3.960 0.000 0.000 0.280 84 G HA3 -0.208 3.752 3.960 0.000 0.000 0.280 84 G C 0.226 175.092 174.900 -0.057 0.000 1.047 84 G CA 0.203 45.295 45.100 -0.013 0.000 0.869 84 G HN 1.005 nan 8.290 nan 0.000 0.502 85 c N -0.302 118.257 118.600 -0.068 0.000 2.493 85 c HA 0.855 5.425 4.570 0.000 0.000 0.326 85 c C 0.584 174.466 174.090 -0.346 0.000 1.200 85 c CA -0.460 55.706 56.329 -0.273 0.000 1.739 85 c CB 1.793 44.061 42.510 -0.403 0.000 2.300 85 c HN 0.526 nan 8.230 nan 0.000 0.500 86 T N 2.276 116.540 114.554 -0.483 0.000 2.807 86 T HA 0.645 4.995 4.350 0.000 0.000 0.279 86 T C -1.025 173.368 174.700 -0.511 0.000 0.993 86 T CA -0.007 61.912 62.100 -0.302 0.000 0.970 86 T CB 0.404 69.191 68.868 -0.134 0.000 0.950 86 T HN 0.391 nan 8.240 nan 0.000 0.441 87 F N 1.631 121.596 119.950 0.024 0.000 2.495 87 F HA 0.710 5.237 4.527 0.000 0.000 0.327 87 F C 0.625 176.443 175.800 0.030 0.000 1.103 87 F CA -0.699 57.321 58.000 0.032 0.000 0.949 87 F CB 2.104 41.121 39.000 0.029 0.000 1.142 87 F HN 0.436 nan 8.300 nan 0.000 0.457 88 S N 1.475 117.294 115.700 0.198 0.000 2.556 88 S HA 0.820 5.290 4.470 0.000 0.000 0.271 88 S C -0.917 173.747 174.600 0.108 0.000 1.135 88 S CA -0.641 57.633 58.200 0.122 0.000 0.858 88 S CB 1.240 64.482 63.200 0.070 0.000 1.114 88 S HN 0.906 nan 8.310 nan 0.000 0.468 89 A N 2.880 125.746 122.820 0.076 0.000 2.445 89 A HA 0.569 4.889 4.320 0.000 0.000 0.242 89 A C 0.200 177.809 177.584 0.042 0.000 1.075 89 A CA 0.013 52.084 52.037 0.058 0.000 0.777 89 A CB -0.180 18.844 19.000 0.041 0.000 1.013 89 A HN 0.835 nan 8.150 nan 0.000 0.493 90 N N 0.000 118.719 118.700 0.032 0.000 1.763 90 N HA 0.000 4.740 4.740 0.000 0.000 0.220 90 N CA 0.000 53.058 53.050 0.014 0.000 0.885 90 N CB 0.000 38.489 38.487 0.003 0.000 1.341 90 N HN 0.000 nan 8.380 nan 0.000 0.667