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 2c4f_1_T DATA FIRST_RESID 6 DATA SEQUENCE TVAAYNLTWK STNFKTILEW EPKPVNQVYT VQISTKSGDW KSKcFYTTDT DATA SEQUENCE EcDLTDEIVK DVKQTYLARV FSYPA 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 6 T HA 0.000 nan 4.350 nan 0.000 0.000 6 T C 0.000 174.728 174.700 0.047 0.000 0.000 6 T CA 0.000 62.120 62.100 0.034 0.000 0.000 6 T CB 0.000 68.886 68.868 0.030 0.000 0.000 7 V N 0.166 120.124 119.914 0.073 0.000 2.656 7 V HA 1.022 5.142 4.120 0.001 0.000 0.307 7 V C 0.158 176.331 176.094 0.132 0.000 1.051 7 V CA -1.094 61.267 62.300 0.101 0.000 0.893 7 V CB 1.352 33.255 31.823 0.134 0.000 0.999 7 V HN 1.243 nan 8.190 nan 0.000 0.426 8 A N 3.668 126.551 122.820 0.104 0.000 2.425 8 A HA 0.809 5.129 4.320 0.001 0.000 0.249 8 A C 0.854 178.520 177.584 0.137 0.000 1.084 8 A CA 0.214 52.296 52.037 0.076 0.000 0.781 8 A CB 0.306 19.319 19.000 0.021 0.000 1.019 8 A HN 2.241 nan 8.150 nan 0.000 0.490 9 A N 1.259 124.084 122.820 0.007 0.000 2.448 9 A HA 0.573 4.893 4.320 0.001 0.000 0.239 9 A C -0.119 177.482 177.584 0.028 0.000 1.080 9 A CA 0.522 52.503 52.037 -0.092 0.000 0.779 9 A CB -0.156 18.529 19.000 -0.525 0.000 1.026 9 A HN 1.728 nan 8.150 nan 0.000 0.499 10 Y N -2.416 117.874 120.300 -0.018 0.000 2.655 10 Y HA 0.590 5.140 4.550 0.000 0.000 0.336 10 Y C 0.032 175.936 175.900 0.008 0.000 1.154 10 Y CA -1.533 56.556 58.100 -0.018 0.000 1.055 10 Y CB 0.722 39.180 38.460 -0.003 0.000 1.295 10 Y HN 0.619 nan 8.280 nan 0.000 0.465 11 N N 0.087 118.895 118.700 0.180 0.000 2.740 11 N HA -0.165 4.575 4.740 0.001 0.000 0.248 11 N C -1.346 174.163 175.510 -0.002 0.000 1.062 11 N CA 0.627 53.731 53.050 0.089 0.000 0.704 11 N CB -1.071 37.482 38.487 0.110 0.000 0.968 11 N HN 0.668 nan 8.380 nan 0.000 0.547 12 L N 0.636 121.841 121.223 -0.030 0.000 2.534 12 L HA 0.130 4.470 4.340 0.001 0.000 0.271 12 L C 0.934 177.734 176.870 -0.116 0.000 1.178 12 L CA 1.060 55.841 54.840 -0.098 0.000 0.907 12 L CB 0.424 42.372 42.059 -0.184 0.000 1.164 12 L HN 0.074 nan 8.230 nan 0.000 0.482 13 T N 1.965 116.430 114.554 -0.149 0.000 2.886 13 T HA 0.389 4.739 4.350 0.001 0.000 0.292 13 T C -0.953 173.659 174.700 -0.147 0.000 1.012 13 T CA -0.494 61.552 62.100 -0.090 0.000 0.982 13 T CB 0.759 69.612 68.868 -0.025 0.000 1.018 13 T HN 0.302 nan 8.240 nan 0.000 0.451 14 W N 2.858 124.167 121.300 0.015 0.000 2.331 14 W HA 0.486 5.147 4.660 0.000 0.000 0.306 14 W C 0.352 176.865 176.519 -0.009 0.000 1.162 14 W CA -0.831 56.519 57.345 0.008 0.000 1.232 14 W CB 0.842 30.307 29.460 0.009 0.000 1.235 14 W HN 0.065 nan 8.180 nan 0.000 0.479 15 K N 3.181 123.706 120.400 0.208 0.000 2.389 15 K HA 0.443 4.763 4.320 0.001 0.000 0.261 15 K C -0.793 175.872 176.600 0.108 0.000 1.014 15 K CA -0.554 55.797 56.287 0.107 0.000 0.920 15 K CB 1.741 34.264 32.500 0.038 0.000 1.149 15 K HN 0.310 nan 8.250 nan 0.000 0.444 16 S N 1.703 117.442 115.700 0.065 0.000 2.619 16 S HA 0.602 5.072 4.470 0.001 0.000 0.280 16 S C -1.274 173.290 174.600 -0.061 0.000 1.150 16 S CA -0.369 57.837 58.200 0.011 0.000 0.978 16 S CB 1.029 64.227 63.200 -0.004 0.000 1.041 16 S HN 0.420 nan 8.310 nan 0.000 0.485 17 T N 4.444 118.954 114.554 -0.073 0.000 2.991 17 T HA 0.408 4.759 4.350 0.001 0.000 0.303 17 T C -0.493 174.136 174.700 -0.118 0.000 1.015 17 T CA -0.670 61.368 62.100 -0.103 0.000 1.007 17 T CB 1.073 69.909 68.868 -0.053 0.000 1.034 17 T HN 0.719 nan 8.240 nan 0.000 0.446 18 N N 1.706 120.280 118.700 -0.210 0.000 2.721 18 N HA -0.203 4.537 4.740 0.001 0.000 0.249 18 N C 0.131 175.638 175.510 -0.004 0.000 1.072 18 N CA 0.849 53.811 53.050 -0.147 0.000 0.710 18 N CB -1.427 37.060 38.487 -0.001 0.000 0.993 18 N HN 0.813 nan 8.380 nan 0.000 0.547 19 F N -4.258 115.686 119.950 -0.010 0.000 2.748 19 F HA -0.324 4.204 4.527 0.001 0.000 0.370 19 F C 0.993 176.787 175.800 -0.010 0.000 0.620 19 F CA 1.241 59.230 58.000 -0.018 0.000 1.233 19 F CB -1.377 37.611 39.000 -0.021 0.000 1.708 19 F HN 0.126 nan 8.300 nan 0.000 0.298 20 K N 2.077 122.535 120.400 0.096 0.000 2.378 20 K HA 0.441 4.761 4.320 0.001 0.000 0.288 20 K C -0.357 176.281 176.600 0.063 0.000 1.057 20 K CA 0.521 56.851 56.287 0.073 0.000 0.971 20 K CB 0.558 33.084 32.500 0.044 0.000 0.975 20 K HN 0.127 nan 8.250 nan 0.000 0.475 21 T N 6.216 120.822 114.554 0.086 0.000 2.815 21 T HA 0.467 4.818 4.350 0.001 0.000 0.289 21 T C -0.686 174.103 174.700 0.148 0.000 1.000 21 T CA -0.728 61.449 62.100 0.129 0.000 0.958 21 T CB 0.434 69.387 68.868 0.142 0.000 0.944 21 T HN 0.318 nan 8.240 nan 0.000 0.442 22 I N 3.880 124.532 120.570 0.137 0.000 2.436 22 I HA 0.427 4.597 4.170 0.001 0.000 0.289 22 I C -0.381 175.754 176.117 0.031 0.000 1.010 22 I CA -1.169 60.173 61.300 0.070 0.000 1.098 22 I CB 1.611 39.617 38.000 0.010 0.000 1.266 22 I HN 0.473 nan 8.210 nan 0.000 0.434 23 L N 7.062 128.249 121.223 -0.060 0.000 2.292 23 L HA 0.453 4.794 4.340 0.001 0.000 0.284 23 L C -0.052 176.774 176.870 -0.073 0.000 1.065 23 L CA 0.369 55.064 54.840 -0.241 0.000 0.806 23 L CB 0.648 42.465 42.059 -0.402 0.000 1.175 23 L HN 0.576 nan 8.230 nan 0.000 0.431 24 E N 3.944 124.077 120.200 -0.111 0.000 2.277 24 E HA 0.623 4.973 4.350 0.001 0.000 0.266 24 E C -1.697 174.880 176.600 -0.038 0.000 0.901 24 E CA -0.537 55.751 56.400 -0.187 0.000 0.782 24 E CB 1.994 31.571 29.700 -0.205 0.000 1.228 24 E HN 0.672 nan 8.360 nan 0.000 0.424 25 W N 0.114 121.230 121.300 -0.307 0.000 2.895 25 W HA 0.547 5.207 4.660 0.001 0.000 0.377 25 W C -1.430 174.841 176.519 -0.412 0.000 1.191 25 W CA -0.692 56.429 57.345 -0.373 0.000 1.179 25 W CB 0.627 29.818 29.460 -0.449 0.000 1.469 25 W HN 0.293 nan 8.180 nan 0.000 0.577 26 E N 1.420 121.436 120.200 -0.306 0.000 2.359 26 E HA 0.568 4.918 4.350 0.001 0.000 0.266 26 E C -2.571 173.711 176.600 -0.530 0.000 0.920 26 E CA -2.103 53.967 56.400 -0.550 0.000 0.788 26 E CB 3.367 32.548 29.700 -0.866 0.000 1.279 26 E HN 0.165 nan 8.360 nan 0.000 0.438 27 P HA 0.244 nan 4.420 nan 0.000 0.287 27 P C -1.191 176.163 177.300 0.089 0.000 1.292 27 P CA -0.788 62.272 63.100 -0.066 0.000 0.879 27 P CB 1.188 32.980 31.700 0.154 0.000 1.214 28 K N 1.298 121.726 120.400 0.046 0.000 2.489 28 K HA 0.154 4.474 4.320 0.001 0.000 0.278 28 K C -1.685 175.004 176.600 0.149 0.000 1.000 28 K CA -0.959 55.373 56.287 0.074 0.000 1.012 28 K CB -0.531 31.983 32.500 0.024 0.000 0.903 28 K HN 0.430 nan 8.250 nan 0.000 0.485 29 P HA 0.090 nan 4.420 nan 0.000 0.279 29 P C -0.841 176.481 177.300 0.037 0.000 1.239 29 P CA -0.345 62.804 63.100 0.083 0.000 0.789 29 P CB 0.964 32.630 31.700 -0.056 0.000 0.933 30 V N 3.863 123.791 119.914 0.025 0.000 2.419 30 V HA 0.229 4.349 4.120 0.001 0.000 0.287 30 V C 0.523 176.619 176.094 0.003 0.000 1.017 30 V CA -0.549 61.763 62.300 0.019 0.000 0.844 30 V CB 0.033 31.876 31.823 0.033 0.000 1.011 30 V HN 0.715 nan 8.190 nan 0.000 0.429 31 N N 3.127 121.823 118.700 -0.006 0.000 2.747 31 N HA -0.212 4.528 4.740 0.001 0.000 0.249 31 N C -0.070 175.427 175.510 -0.022 0.000 1.107 31 N CA 1.109 54.153 53.050 -0.010 0.000 0.707 31 N CB -0.479 38.008 38.487 0.000 0.000 1.054 31 N HN 0.974 nan 8.380 nan 0.000 0.555 32 Q N -1.940 117.826 119.800 -0.056 0.000 2.522 32 Q HA 0.710 5.051 4.340 0.001 0.000 0.285 32 Q C -1.106 174.778 176.000 -0.194 0.000 0.982 32 Q CA -1.072 54.673 55.803 -0.096 0.000 0.805 32 Q CB 1.984 30.654 28.738 -0.114 0.000 1.457 32 Q HN 0.066 nan 8.270 nan 0.000 0.394 33 V N -1.894 117.923 119.914 -0.161 0.000 3.141 33 V HA 0.738 4.858 4.120 0.001 0.000 0.312 33 V C -1.523 174.472 176.094 -0.165 0.000 1.157 33 V CA -0.743 61.472 62.300 -0.142 0.000 1.041 33 V CB 1.707 33.611 31.823 0.134 0.000 1.071 33 V HN 0.834 nan 8.190 nan 0.000 0.441 34 Y N -0.751 119.718 120.300 0.282 0.000 2.562 34 Y HA 0.855 5.405 4.550 0.000 0.000 0.343 34 Y C 0.354 176.368 175.900 0.189 0.000 1.025 34 Y CA -0.789 57.431 58.100 0.200 0.000 1.082 34 Y CB 2.544 41.118 38.460 0.190 0.000 1.264 34 Y HN 0.798 nan 8.280 nan 0.000 0.478 35 T N 1.681 116.410 114.554 0.292 0.000 2.952 35 T HA 0.580 4.930 4.350 0.001 0.000 0.305 35 T C -1.234 173.512 174.700 0.077 0.000 1.064 35 T CA -0.630 61.562 62.100 0.154 0.000 1.008 35 T CB 1.516 70.511 68.868 0.212 0.000 1.078 35 T HN 0.328 nan 8.240 nan 0.000 0.459 36 V N 3.300 123.186 119.914 -0.045 0.000 2.630 36 V HA 0.573 4.694 4.120 0.001 0.000 0.305 36 V C -0.288 175.827 176.094 0.034 0.000 1.046 36 V CA -0.761 61.475 62.300 -0.107 0.000 0.934 36 V CB 1.915 33.634 31.823 -0.174 0.000 1.003 36 V HN 0.801 nan 8.190 nan 0.000 0.451 37 Q N 2.809 122.657 119.800 0.081 0.000 2.394 37 Q HA 0.711 5.052 4.340 0.001 0.000 0.273 37 Q C -1.248 174.967 176.000 0.359 0.000 1.089 37 Q CA -0.613 55.346 55.803 0.261 0.000 0.812 37 Q CB 3.377 32.319 28.738 0.339 0.000 1.353 37 Q HN 0.722 nan 8.270 nan 0.000 0.438 38 I N 0.696 121.534 120.570 0.447 0.000 2.769 38 I HA 0.656 4.827 4.170 0.001 0.000 0.298 38 I C -1.386 174.913 176.117 0.304 0.000 1.128 38 I CA -0.308 61.241 61.300 0.415 0.000 1.031 38 I CB 2.071 40.252 38.000 0.301 0.000 1.235 38 I HN 0.859 nan 8.210 nan 0.000 0.423 39 S N 2.933 118.683 115.700 0.083 0.000 2.611 39 S HA 0.619 5.089 4.470 0.001 0.000 0.268 39 S C -0.653 173.802 174.600 -0.241 0.000 1.156 39 S CA -0.387 57.665 58.200 -0.246 0.000 0.817 39 S CB 1.588 64.176 63.200 -1.020 0.000 1.122 39 S HN 0.801 nan 8.310 nan 0.000 0.466 40 T N -0.891 113.460 114.554 -0.337 0.000 2.944 40 T HA 0.519 4.869 4.350 0.001 0.000 0.284 40 T C 0.934 175.426 174.700 -0.345 0.000 1.010 40 T CA -0.857 60.999 62.100 -0.406 0.000 1.025 40 T CB 0.969 69.586 68.868 -0.418 0.000 1.079 40 T HN 0.710 nan 8.240 nan 0.000 0.516 41 K N 0.661 120.900 120.400 -0.269 0.000 2.127 41 K HA -0.141 4.180 4.320 0.001 0.000 0.208 41 K C 2.057 178.546 176.600 -0.185 0.000 1.047 41 K CA 1.982 58.151 56.287 -0.197 0.000 0.927 41 K CB -0.245 32.173 32.500 -0.136 0.000 0.716 41 K HN 0.757 nan 8.250 nan 0.000 0.450 42 S N -0.954 114.638 115.700 -0.180 0.000 2.603 42 S HA 0.203 4.673 4.470 0.001 0.000 0.232 42 S C 0.620 175.130 174.600 -0.151 0.000 1.016 42 S CA -0.449 57.668 58.200 -0.138 0.000 0.976 42 S CB 0.960 64.102 63.200 -0.097 0.000 0.921 42 S HN 0.227 nan 8.310 nan 0.000 0.516 43 G N 0.728 109.403 108.800 -0.209 0.000 2.511 43 G HA2 0.520 4.480 3.960 0.001 0.000 0.316 43 G HA3 0.520 4.480 3.960 0.001 0.000 0.316 43 G C -0.984 173.775 174.900 -0.235 0.000 1.210 43 G CA -0.581 44.410 45.100 -0.181 0.000 0.969 43 G HN 0.202 nan 8.290 nan 0.000 0.492 44 D N -0.770 119.554 120.400 -0.127 0.000 2.358 44 D HA 0.140 4.780 4.640 0.001 0.000 0.244 44 D C -0.433 175.821 176.300 -0.077 0.000 1.163 44 D CA 0.360 54.321 54.000 -0.065 0.000 0.945 44 D CB 0.837 41.664 40.800 0.045 0.000 1.152 44 D HN 0.322 nan 8.370 nan 0.000 0.451 45 W N 0.949 122.296 121.300 0.080 0.000 2.311 45 W HA 0.249 4.909 4.660 0.000 0.000 0.310 45 W C 0.938 177.522 176.519 0.109 0.000 1.274 45 W CA -0.531 56.877 57.345 0.104 0.000 1.215 45 W CB 0.624 30.157 29.460 0.121 0.000 1.227 45 W HN -0.014 nan 8.180 nan 0.000 0.523 46 K N 2.348 122.955 120.400 0.345 0.000 2.206 46 K HA 0.485 4.805 4.320 0.001 0.000 0.264 46 K C -0.298 176.465 176.600 0.270 0.000 0.967 46 K CA -0.449 55.993 56.287 0.260 0.000 0.844 46 K CB 0.978 33.594 32.500 0.193 0.000 1.099 46 K HN 0.364 nan 8.250 nan 0.000 0.441 47 S N 3.072 118.935 115.700 0.272 0.000 2.585 47 S HA 0.463 4.934 4.470 0.001 0.000 0.277 47 S C -0.804 173.845 174.600 0.082 0.000 1.241 47 S CA -0.763 57.587 58.200 0.250 0.000 1.041 47 S CB 0.940 64.375 63.200 0.391 0.000 0.987 47 S HN 0.465 nan 8.310 nan 0.000 0.512 48 K N -0.019 120.196 120.400 -0.309 0.000 2.533 48 K HA 0.385 4.705 4.320 0.001 0.000 0.272 48 K C -0.731 175.365 176.600 -0.841 0.000 0.985 48 K CA -0.796 55.089 56.287 -0.670 0.000 0.876 48 K CB 1.327 33.697 32.500 -0.217 0.000 1.452 48 K HN 0.786 nan 8.250 nan 0.000 0.439 49 c N 1.510 119.639 118.600 -0.785 0.000 4.056 49 c HA -0.155 4.415 4.570 0.001 0.000 0.302 49 c C 0.204 174.088 174.090 -0.343 0.000 1.356 49 c CA -0.173 55.932 56.329 -0.374 0.000 2.074 49 c CB -2.976 39.487 42.510 -0.079 0.000 1.328 49 c HN 0.564 nan 8.230 nan 0.000 0.684 50 F N -0.120 119.824 119.950 -0.009 0.000 2.590 50 F HA 0.330 4.857 4.527 0.000 0.000 0.389 50 F C 1.156 176.919 175.800 -0.063 0.000 1.049 50 F CA 0.270 58.158 58.000 -0.186 0.000 1.199 50 F CB -0.356 38.515 39.000 -0.214 0.000 1.058 50 F HN 0.481 nan 8.300 nan 0.000 0.556 51 Y N 0.083 120.546 120.300 0.273 0.000 3.225 51 Y HA -0.298 4.252 4.550 0.000 0.000 0.211 51 Y C 0.948 176.953 175.900 0.175 0.000 1.223 51 Y CA 0.549 58.771 58.100 0.203 0.000 1.284 51 Y CB -2.432 36.105 38.460 0.129 0.000 1.367 51 Y HN 0.727 nan 8.280 nan 0.000 0.566 52 T N -0.409 114.323 114.554 0.297 0.000 2.882 52 T HA 0.421 4.771 4.350 0.001 0.000 0.287 52 T C 1.278 176.141 174.700 0.272 0.000 1.014 52 T CA 0.221 62.474 62.100 0.255 0.000 1.049 52 T CB 0.937 69.946 68.868 0.235 0.000 1.001 52 T HN 0.438 nan 8.240 nan 0.000 0.525 53 T N -0.056 114.615 114.554 0.194 0.000 3.054 53 T HA 0.260 4.611 4.350 0.001 0.000 0.255 53 T C 0.186 174.993 174.700 0.178 0.000 1.035 53 T CA -0.514 61.685 62.100 0.164 0.000 0.941 53 T CB 0.051 68.968 68.868 0.081 0.000 1.026 53 T HN 0.464 nan 8.240 nan 0.000 0.533 54 D N 3.159 123.646 120.400 0.146 0.000 2.360 54 D HA 0.238 4.878 4.640 0.001 0.000 0.242 54 D C 0.990 177.202 176.300 -0.147 0.000 1.184 54 D CA 0.317 54.309 54.000 -0.014 0.000 0.930 54 D CB 1.123 41.889 40.800 -0.056 0.000 1.161 54 D HN 0.386 nan 8.370 nan 0.000 0.447 55 T N -2.807 111.415 114.554 -0.553 0.000 3.293 55 T HA 0.330 4.680 4.350 0.001 0.000 0.276 55 T C 0.086 173.679 174.700 -1.845 0.000 1.003 55 T CA -0.678 60.587 62.100 -1.391 0.000 0.916 55 T CB -0.333 67.979 68.868 -0.926 0.000 1.134 55 T HN 0.534 nan 8.240 nan 0.000 0.530 56 E N -0.653 118.755 120.200 -1.321 0.000 2.412 56 E HA 0.620 4.971 4.350 0.001 0.000 0.279 56 E C -1.881 174.569 176.600 -0.249 0.000 0.984 56 E CA -1.295 54.644 56.400 -0.769 0.000 0.788 56 E CB 1.651 31.114 29.700 -0.395 0.000 1.277 56 E HN 0.134 nan 8.360 nan 0.000 0.455 57 c N 2.173 120.785 118.600 0.019 0.000 2.705 57 c HA 0.371 4.941 4.570 0.001 0.000 0.369 57 c C -1.346 172.769 174.090 0.042 0.000 1.069 57 c CA -0.568 55.820 56.329 0.099 0.000 1.260 57 c CB 0.628 43.268 42.510 0.216 0.000 1.764 57 c HN 0.881 nan 8.230 nan 0.000 0.469 58 D N 3.770 124.182 120.400 0.020 0.000 2.371 58 D HA 0.279 4.919 4.640 0.001 0.000 0.256 58 D C 0.486 176.810 176.300 0.040 0.000 1.193 58 D CA 0.214 54.231 54.000 0.029 0.000 0.881 58 D CB 0.668 41.480 40.800 0.020 0.000 1.143 58 D HN 0.656 nan 8.370 nan 0.000 0.473 59 L N 3.243 124.508 121.223 0.070 0.000 2.959 59 L HA 0.092 4.432 4.340 0.001 0.000 0.259 59 L C 1.899 178.793 176.870 0.040 0.000 1.185 59 L CA -0.175 54.708 54.840 0.072 0.000 0.998 59 L CB 0.160 42.308 42.059 0.149 0.000 1.337 59 L HN 0.406 nan 8.230 nan 0.000 0.555 60 T N -0.143 114.439 114.554 0.046 0.000 2.624 60 T HA -0.233 4.118 4.350 0.001 0.000 0.268 60 T C 1.276 175.981 174.700 0.007 0.000 1.041 60 T CA 2.069 64.190 62.100 0.035 0.000 1.159 60 T CB -0.125 68.772 68.868 0.048 0.000 0.863 60 T HN 0.302 nan 8.240 nan 0.000 0.434 61 D N 0.474 120.883 120.400 0.015 0.000 2.221 61 D HA -0.070 4.570 4.640 0.001 0.000 0.204 61 D C 2.320 178.622 176.300 0.003 0.000 0.982 61 D CA 0.766 54.774 54.000 0.013 0.000 0.857 61 D CB -0.141 40.675 40.800 0.028 0.000 0.934 61 D HN 0.368 nan 8.370 nan 0.000 0.475 62 E N 0.033 120.226 120.200 -0.012 0.000 2.060 62 E HA -0.037 4.313 4.350 0.001 0.000 0.189 62 E C 2.336 178.859 176.600 -0.129 0.000 0.974 62 E CA 0.282 56.670 56.400 -0.021 0.000 0.808 62 E CB -0.201 29.502 29.700 0.004 0.000 0.768 62 E HN 0.467 nan 8.360 nan 0.000 0.453 63 I N -0.416 119.976 120.570 -0.297 0.000 2.546 63 I HA -0.127 4.044 4.170 0.001 0.000 0.255 63 I C 2.126 178.147 176.117 -0.161 0.000 1.163 63 I CA 0.728 61.706 61.300 -0.536 0.000 1.457 63 I CB -0.789 36.859 38.000 -0.586 0.000 1.092 63 I HN -0.083 nan 8.210 nan 0.000 0.434 64 V N -1.294 118.566 119.914 -0.089 0.000 3.305 64 V HA 0.016 4.136 4.120 0.001 0.000 0.269 64 V C 2.181 178.240 176.094 -0.059 0.000 1.157 64 V CA 1.037 63.280 62.300 -0.093 0.000 1.157 64 V CB -1.454 30.321 31.823 -0.081 0.000 0.772 64 V HN 0.422 nan 8.190 nan 0.000 0.498 65 K N 0.766 121.165 120.400 -0.002 0.000 2.209 65 K HA -0.050 4.270 4.320 0.001 0.000 0.204 65 K C 0.513 177.131 176.600 0.030 0.000 1.048 65 K CA 1.423 57.725 56.287 0.025 0.000 0.940 65 K CB 0.005 32.544 32.500 0.064 0.000 0.729 65 K HN 0.573 nan 8.250 nan 0.000 0.451 66 D N -0.527 119.917 120.400 0.073 0.000 2.362 66 D HA -0.027 4.613 4.640 0.001 0.000 0.228 66 D C 0.486 176.853 176.300 0.113 0.000 1.326 66 D CA -0.183 53.851 54.000 0.057 0.000 0.927 66 D CB 1.017 41.846 40.800 0.049 0.000 1.501 66 D HN -0.109 nan 8.370 nan 0.000 0.519 67 V N 1.680 121.594 119.914 -0.001 0.000 3.026 67 V HA -0.015 4.105 4.120 0.001 0.000 0.265 67 V C 1.474 177.637 176.094 0.114 0.000 1.121 67 V CA 1.111 63.432 62.300 0.035 0.000 1.142 67 V CB -0.469 31.220 31.823 -0.225 0.000 0.730 67 V HN 0.293 nan 8.190 nan 0.000 0.503 68 K N -0.370 120.063 120.400 0.055 0.000 2.404 68 K HA 0.187 4.508 4.320 0.001 0.000 0.194 68 K C 0.939 177.536 176.600 -0.004 0.000 1.023 68 K CA -0.167 56.139 56.287 0.033 0.000 1.094 68 K CB 0.128 32.629 32.500 0.003 0.000 0.841 68 K HN 0.476 nan 8.250 nan 0.000 0.523 69 Q N 0.825 120.614 119.800 -0.019 0.000 2.382 69 Q HA 0.124 4.464 4.340 0.001 0.000 0.229 69 Q C -0.338 175.517 176.000 -0.241 0.000 1.006 69 Q CA 0.541 56.218 55.803 -0.211 0.000 0.916 69 Q CB 1.428 29.898 28.738 -0.446 0.000 1.235 69 Q HN -0.051 nan 8.270 nan 0.000 0.512 70 T N 2.553 116.907 114.554 -0.334 0.000 2.758 70 T HA 0.454 4.805 4.350 0.001 0.000 0.285 70 T C -0.897 173.593 174.700 -0.350 0.000 0.981 70 T CA -0.267 61.702 62.100 -0.219 0.000 0.965 70 T CB 0.050 68.835 68.868 -0.138 0.000 0.927 70 T HN 0.212 nan 8.240 nan 0.000 0.448 71 Y N 2.292 122.516 120.300 -0.126 0.000 2.457 71 Y HA 0.661 5.212 4.550 0.001 0.000 0.333 71 Y C -0.014 175.897 175.900 0.018 0.000 1.119 71 Y CA -1.496 56.560 58.100 -0.073 0.000 1.143 71 Y CB 1.152 39.571 38.460 -0.068 0.000 1.230 71 Y HN 0.276 nan 8.280 nan 0.000 0.469 72 L N 2.417 123.789 121.223 0.248 0.000 2.386 72 L HA 0.880 5.221 4.340 0.001 0.000 0.271 72 L C -1.108 176.029 176.870 0.444 0.000 0.993 72 L CA -0.551 54.481 54.840 0.320 0.000 0.819 72 L CB 1.330 43.517 42.059 0.212 0.000 1.294 72 L HN 0.805 nan 8.230 nan 0.000 0.414 73 A N 5.830 128.918 122.820 0.448 0.000 2.384 73 A HA 0.972 5.292 4.320 0.001 0.000 0.312 73 A C -0.941 176.684 177.584 0.068 0.000 1.113 73 A CA -0.716 51.498 52.037 0.296 0.000 0.779 73 A CB 1.719 20.802 19.000 0.138 0.000 1.307 73 A HN 0.787 nan 8.150 nan 0.000 0.436 74 R N -0.093 120.336 120.500 -0.119 0.000 2.668 74 R HA 0.705 5.045 4.340 0.001 0.000 0.272 74 R C -2.108 173.814 176.300 -0.630 0.000 1.019 74 R CA -0.712 55.134 56.100 -0.422 0.000 0.894 74 R CB 1.557 31.505 30.300 -0.586 0.000 1.228 74 R HN 0.329 nan 8.270 nan 0.000 0.460 75 V N 3.124 122.580 119.914 -0.763 0.000 2.384 75 V HA 0.433 4.553 4.120 0.001 0.000 0.287 75 V C -0.786 174.865 176.094 -0.738 0.000 1.020 75 V CA -0.567 61.234 62.300 -0.831 0.000 0.850 75 V CB 0.903 31.985 31.823 -1.234 0.000 0.987 75 V HN 0.540 nan 8.190 nan 0.000 0.436 76 F N 1.949 121.696 119.950 -0.339 0.000 2.379 76 F HA 0.537 5.065 4.527 0.000 0.000 0.332 76 F C 0.905 176.553 175.800 -0.254 0.000 1.096 76 F CA -0.099 57.688 58.000 -0.355 0.000 1.105 76 F CB 1.688 40.396 39.000 -0.487 0.000 1.189 76 F HN 0.353 nan 8.300 nan 0.000 0.515 77 S N 2.067 117.706 115.700 -0.101 0.000 2.449 77 S HA 0.572 5.042 4.470 0.001 0.000 0.310 77 S C -1.493 172.980 174.600 -0.213 0.000 1.096 77 S CA -0.539 57.637 58.200 -0.041 0.000 1.095 77 S CB 0.526 63.756 63.200 0.049 0.000 1.007 77 S HN 0.345 nan 8.310 nan 0.000 0.474 78 Y N 3.084 123.423 120.300 0.064 0.000 2.409 78 Y HA 0.439 4.989 4.550 0.000 0.000 0.343 78 Y C -2.278 173.622 175.900 0.000 0.000 0.973 78 Y CA -2.462 55.674 58.100 0.059 0.000 1.064 78 Y CB 1.431 39.966 38.460 0.125 0.000 1.207 78 Y HN 0.415 nan 8.280 nan 0.000 0.452 79 P HA 0.236 nan 4.420 nan 0.000 0.271 79 P C -0.663 176.661 177.300 0.041 0.000 1.216 79 P CA 0.058 63.199 63.100 0.069 0.000 0.776 79 P CB 1.440 33.173 31.700 0.056 0.000 0.881 80 A N 0.000 122.825 122.820 0.008 0.000 2.254 80 A HA 0.000 4.320 4.320 0.001 0.000 0.244 80 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 80 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 80 A HN 0.000 nan 8.150 nan 0.000 0.486