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 3cjs_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKVVAVVKL QLPAGKATPA PPVGPALGQH GANIMEFVKA FNAATANMGD DATA SEQUENCE AIVPVEITIY ADRSFTFVTK TP 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.258 176.300 -0.070 0.000 0.000 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.000 1 M CB 0.000 32.597 32.600 -0.004 0.000 0.000 2 K N 2.126 122.453 120.400 -0.121 0.000 2.132 2 K HA 0.613 4.936 4.320 0.004 0.000 0.241 2 K C -0.797 175.879 176.600 0.126 0.000 1.000 2 K CA -0.754 55.501 56.287 -0.054 0.000 0.911 2 K CB 1.435 33.801 32.500 -0.222 0.000 1.093 2 K HN 0.063 nan 8.250 nan 0.000 0.460 3 K N 1.181 121.669 120.400 0.147 0.000 2.297 3 K HA 0.168 4.490 4.320 0.004 0.000 0.286 3 K C -0.625 176.099 176.600 0.207 0.000 1.053 3 K CA -0.425 55.951 56.287 0.149 0.000 0.940 3 K CB 1.012 33.562 32.500 0.084 0.000 1.019 3 K HN 0.189 nan 8.250 nan 0.000 0.475 4 V N 4.231 124.222 119.914 0.127 0.000 2.555 4 V HA -0.017 4.105 4.120 0.004 0.000 0.286 4 V C 1.194 177.240 176.094 -0.081 0.000 1.044 4 V CA -0.091 62.183 62.300 -0.044 0.000 1.026 4 V CB 1.176 32.944 31.823 -0.091 0.000 0.981 4 V HN 0.758 nan 8.190 nan 0.000 0.480 5 V N 1.498 121.316 119.914 -0.161 0.000 3.523 5 V HA 0.774 4.896 4.120 0.004 0.000 0.255 5 V C 0.551 176.438 176.094 -0.344 0.000 1.226 5 V CA 0.740 62.935 62.300 -0.174 0.000 1.092 5 V CB 0.124 31.888 31.823 -0.098 0.000 0.817 5 V HN 1.020 nan 8.190 nan 0.000 0.458 6 A N -0.666 121.902 122.820 -0.420 0.000 2.605 6 A HA 0.771 5.094 4.320 0.004 0.000 0.294 6 A C -1.513 175.880 177.584 -0.318 0.000 1.062 6 A CA 0.056 51.822 52.037 -0.452 0.000 0.682 6 A CB 1.981 20.444 19.000 -0.894 0.000 1.278 6 A HN 0.998 nan 8.150 nan 0.000 0.410 7 V N 1.464 121.247 119.914 -0.219 0.000 2.588 7 V HA 0.727 4.850 4.120 0.004 0.000 0.304 7 V C -1.319 174.698 176.094 -0.128 0.000 1.042 7 V CA -0.427 61.777 62.300 -0.159 0.000 0.877 7 V CB 1.731 33.490 31.823 -0.107 0.000 0.996 7 V HN 1.007 nan 8.190 nan 0.000 0.425 8 V N 6.781 126.618 119.914 -0.129 0.000 2.444 8 V HA 0.518 4.641 4.120 0.004 0.000 0.294 8 V C -0.222 175.811 176.094 -0.102 0.000 1.022 8 V CA -0.756 61.468 62.300 -0.126 0.000 0.850 8 V CB 1.751 33.462 31.823 -0.188 0.000 0.992 8 V HN 0.886 nan 8.190 nan 0.000 0.426 9 K N 5.809 126.165 120.400 -0.072 0.000 2.367 9 K HA 0.730 5.052 4.320 0.004 0.000 0.263 9 K C -1.317 175.253 176.600 -0.049 0.000 1.000 9 K CA -0.420 55.843 56.287 -0.041 0.000 0.891 9 K CB 0.801 33.288 32.500 -0.022 0.000 1.117 9 K HN 0.626 nan 8.250 nan 0.000 0.443 10 L N 2.568 123.762 121.223 -0.048 0.000 2.301 10 L HA 0.491 4.833 4.340 0.004 0.000 0.264 10 L C -0.474 176.386 176.870 -0.017 0.000 1.016 10 L CA -1.180 53.624 54.840 -0.060 0.000 0.821 10 L CB 2.266 44.251 42.059 -0.123 0.000 1.346 10 L HN 0.547 nan 8.230 nan 0.000 0.429 11 Q N 2.022 121.809 119.800 -0.021 0.000 2.330 11 Q HA 0.706 5.048 4.340 0.004 0.000 0.269 11 Q C -1.535 174.453 176.000 -0.020 0.000 1.022 11 Q CA -0.503 55.307 55.803 0.011 0.000 0.796 11 Q CB 3.019 31.773 28.738 0.026 0.000 1.271 11 Q HN 0.429 nan 8.270 nan 0.000 0.450 12 L N 2.797 124.020 121.223 -0.000 0.000 2.388 12 L HA 0.589 4.931 4.340 0.004 0.000 0.264 12 L C -2.480 174.470 176.870 0.133 0.000 0.998 12 L CA -2.556 52.255 54.840 -0.048 0.000 0.817 12 L CB 2.286 44.094 42.059 -0.420 0.000 1.338 12 L HN 0.357 nan 8.230 nan 0.000 0.414 13 P HA 0.099 nan 4.420 nan 0.000 0.271 13 P C -0.562 176.886 177.300 0.246 0.000 1.220 13 P CA -0.285 62.899 63.100 0.140 0.000 0.768 13 P CB 0.783 32.530 31.700 0.079 0.000 0.848 14 A N 3.875 126.804 122.820 0.181 0.000 2.580 14 A HA 0.350 4.672 4.320 0.004 0.000 0.244 14 A C 1.673 179.295 177.584 0.064 0.000 1.045 14 A CA 0.892 52.982 52.037 0.088 0.000 0.761 14 A CB -1.476 17.529 19.000 0.008 0.000 0.962 14 A HN 0.898 nan 8.150 nan 0.000 0.512 15 G N 2.079 110.884 108.800 0.009 0.000 2.184 15 G HA2 -0.300 3.662 3.960 0.004 0.000 0.264 15 G HA3 -0.300 3.662 3.960 0.004 0.000 0.264 15 G C 0.584 175.527 174.900 0.073 0.000 0.975 15 G CA 0.996 46.099 45.100 0.004 0.000 0.642 15 G HN 0.875 nan 8.290 nan 0.000 0.536 16 K N 0.167 120.653 120.400 0.144 0.000 2.506 16 K HA 0.619 4.941 4.320 0.004 0.000 0.204 16 K C 1.006 177.653 176.600 0.078 0.000 1.045 16 K CA 0.237 56.578 56.287 0.090 0.000 1.074 16 K CB 1.198 33.737 32.500 0.065 0.000 0.842 16 K HN 0.557 nan 8.250 nan 0.000 0.514 17 A N 1.767 124.657 122.820 0.116 0.000 2.483 17 A HA 0.267 4.589 4.320 0.004 0.000 0.238 17 A C 0.570 178.149 177.584 -0.009 0.000 1.070 17 A CA 0.306 52.338 52.037 -0.008 0.000 0.770 17 A CB 0.107 19.037 19.000 -0.118 0.000 1.008 17 A HN 0.301 nan 8.150 nan 0.000 0.497 18 T N -1.424 113.114 114.554 -0.026 0.000 2.838 18 T HA 0.661 5.014 4.350 0.004 0.000 0.292 18 T C -2.588 172.102 174.700 -0.016 0.000 1.113 18 T CA -1.420 60.671 62.100 -0.015 0.000 1.008 18 T CB 1.528 70.390 68.868 -0.010 0.000 1.259 18 T HN 0.215 nan 8.240 nan 0.000 0.520 19 P HA 0.234 nan 4.420 nan 0.000 0.234 19 P C 0.491 177.779 177.300 -0.020 0.000 1.167 19 P CA 0.280 63.375 63.100 -0.008 0.000 0.763 19 P CB -0.415 31.284 31.700 -0.002 0.000 0.835 20 A N 0.793 123.600 122.820 -0.023 0.000 2.366 20 A HA 0.351 4.674 4.320 0.004 0.000 0.250 20 A C -2.163 175.398 177.584 -0.039 0.000 1.099 20 A CA -1.168 50.852 52.037 -0.027 0.000 0.794 20 A CB -1.098 17.888 19.000 -0.023 0.000 1.056 20 A HN 0.014 nan 8.150 nan 0.000 0.499 21 P HA 0.090 nan 4.420 nan 0.000 0.266 21 P C -1.677 175.591 177.300 -0.053 0.000 1.195 21 P CA -0.594 62.477 63.100 -0.049 0.000 0.768 21 P CB 0.119 31.794 31.700 -0.042 0.000 0.838 22 P HA -0.023 nan 4.420 nan 0.000 0.231 22 P C 1.130 178.369 177.300 -0.102 0.000 1.168 22 P CA 0.570 63.622 63.100 -0.079 0.000 0.779 22 P CB 0.141 31.790 31.700 -0.085 0.000 0.844 23 V N 1.243 121.095 119.914 -0.104 0.000 2.255 23 V HA -0.185 3.938 4.120 0.004 0.000 0.247 23 V C 2.839 178.865 176.094 -0.114 0.000 1.051 23 V CA 2.481 64.706 62.300 -0.125 0.000 1.018 23 V CB -1.732 30.057 31.823 -0.056 0.000 0.641 23 V HN 0.191 nan 8.190 nan 0.000 0.445 24 G N 1.168 109.924 108.800 -0.074 0.000 2.514 24 G HA2 -0.226 3.736 3.960 0.004 0.000 0.217 24 G HA3 -0.226 3.736 3.960 0.004 0.000 0.217 24 G C 0.055 174.910 174.900 -0.075 0.000 1.198 24 G CA 1.371 46.433 45.100 -0.063 0.000 0.780 24 G HN 0.580 nan 8.290 nan 0.000 0.565 25 P HA 0.030 nan 4.420 nan 0.000 0.217 25 P C 2.041 179.285 177.300 -0.092 0.000 1.151 25 P CA 1.879 64.931 63.100 -0.080 0.000 0.828 25 P CB -0.168 31.491 31.700 -0.068 0.000 0.788 26 A N -0.364 122.397 122.820 -0.099 0.000 1.877 26 A HA -0.130 4.192 4.320 0.004 0.000 0.216 26 A C 2.192 179.729 177.584 -0.078 0.000 1.186 26 A CA 1.545 53.527 52.037 -0.093 0.000 0.620 26 A CB -1.478 17.442 19.000 -0.132 0.000 0.822 26 A HN 0.094 nan 8.150 nan 0.000 0.443 27 L N -0.632 120.504 121.223 -0.145 0.000 2.127 27 L HA 0.117 4.460 4.340 0.004 0.000 0.203 27 L C 2.739 179.570 176.870 -0.065 0.000 1.080 27 L CA 1.636 56.390 54.840 -0.143 0.000 0.768 27 L CB -1.000 40.891 42.059 -0.281 0.000 0.924 27 L HN 0.377 nan 8.230 nan 0.000 0.444 28 G N -0.538 108.214 108.800 -0.079 0.000 2.432 28 G HA2 -0.288 3.675 3.960 0.004 0.000 0.219 28 G HA3 -0.288 3.675 3.960 0.004 0.000 0.219 28 G C 1.396 176.240 174.900 -0.092 0.000 1.135 28 G CA 0.770 45.833 45.100 -0.062 0.000 0.767 28 G HN 0.597 nan 8.290 nan 0.000 0.550 29 Q N -0.596 119.104 119.800 -0.167 0.000 2.291 29 Q HA -0.108 4.234 4.340 0.004 0.000 0.206 29 Q C 1.442 177.177 176.000 -0.443 0.000 0.976 29 Q CA 1.581 57.199 55.803 -0.308 0.000 0.875 29 Q CB -0.406 28.098 28.738 -0.390 0.000 0.927 29 Q HN 0.643 nan 8.270 nan 0.000 0.450 30 H N -0.911 118.136 119.070 -0.039 0.000 2.594 30 H HA 0.336 4.894 4.556 0.004 0.000 0.279 30 H C 0.800 176.128 175.328 0.001 0.000 1.042 30 H CA 0.167 56.201 56.048 -0.024 0.000 1.177 30 H CB 1.300 31.037 29.762 -0.041 0.000 1.524 30 H HN 0.484 nan 8.280 nan 0.000 0.537 31 G N 0.596 109.431 108.800 0.059 0.000 2.159 31 G HA2 -0.305 3.657 3.960 0.004 0.000 0.256 31 G HA3 -0.305 3.657 3.960 0.004 0.000 0.256 31 G C 0.564 175.523 174.900 0.099 0.000 0.977 31 G CA 0.091 45.230 45.100 0.065 0.000 0.652 31 G HN 0.665 nan 8.290 nan 0.000 0.531 32 A N -0.025 122.857 122.820 0.103 0.000 2.462 32 A HA 0.495 4.817 4.320 0.004 0.000 0.243 32 A C 0.773 178.425 177.584 0.114 0.000 1.076 32 A CA 0.289 52.416 52.037 0.150 0.000 0.773 32 A CB 0.250 19.276 19.000 0.044 0.000 1.010 32 A HN 0.582 nan 8.150 nan 0.000 0.493 33 N N 2.229 121.075 118.700 0.244 0.000 2.400 33 N HA 0.047 4.789 4.740 0.004 0.000 0.267 33 N C 0.997 176.587 175.510 0.133 0.000 1.208 33 N CA 0.094 53.267 53.050 0.205 0.000 0.951 33 N CB 0.101 38.758 38.487 0.284 0.000 1.227 33 N HN 0.597 nan 8.380 nan 0.000 0.488 34 I N 2.970 123.574 120.570 0.056 0.000 2.163 34 I HA -0.299 3.873 4.170 0.004 0.000 0.243 34 I C 2.262 178.421 176.117 0.071 0.000 1.085 34 I CA 0.987 62.302 61.300 0.025 0.000 1.347 34 I CB -0.067 37.936 38.000 0.005 0.000 1.044 34 I HN 0.526 nan 8.210 nan 0.000 0.408 35 M N -0.162 119.483 119.600 0.074 0.000 2.175 35 M HA -0.155 4.327 4.480 0.004 0.000 0.264 35 M C 2.247 178.607 176.300 0.100 0.000 1.063 35 M CA 1.576 56.917 55.300 0.069 0.000 1.119 35 M CB -1.019 31.615 32.600 0.057 0.000 1.377 35 M HN 0.197 nan 8.290 nan 0.000 0.415 36 E N -0.523 119.784 120.200 0.177 0.000 2.077 36 E HA -0.181 4.171 4.350 0.004 0.000 0.193 36 E C 1.869 178.664 176.600 0.324 0.000 0.989 36 E CA 1.103 57.664 56.400 0.269 0.000 0.800 36 E CB -0.559 29.369 29.700 0.381 0.000 0.746 36 E HN 0.478 nan 8.360 nan 0.000 0.452 37 F N 1.404 121.417 119.950 0.105 0.000 2.102 37 F HA -0.195 4.334 4.527 0.003 0.000 0.298 37 F C 2.218 177.960 175.800 -0.097 0.000 1.105 37 F CA 0.936 58.843 58.000 -0.155 0.000 1.239 37 F CB -0.397 38.191 39.000 -0.688 0.000 0.991 37 F HN -0.215 nan 8.300 nan 0.000 0.474 38 V N 1.082 120.865 119.914 -0.218 0.000 2.252 38 V HA -0.368 3.754 4.120 0.004 0.000 0.249 38 V C 2.446 178.432 176.094 -0.180 0.000 1.056 38 V CA 2.513 64.673 62.300 -0.232 0.000 1.022 38 V CB -0.765 31.027 31.823 -0.052 0.000 0.641 38 V HN 0.308 nan 8.190 nan 0.000 0.445 39 K N -0.015 120.340 120.400 -0.075 0.000 2.057 39 K HA -0.123 4.199 4.320 0.004 0.000 0.207 39 K C 2.285 178.862 176.600 -0.038 0.000 1.049 39 K CA 1.478 57.748 56.287 -0.028 0.000 0.931 39 K CB -0.407 32.107 32.500 0.023 0.000 0.714 39 K HN 0.493 nan 8.250 nan 0.000 0.440 40 A N 1.048 123.846 122.820 -0.036 0.000 1.898 40 A HA -0.151 4.171 4.320 0.004 0.000 0.216 40 A C 2.000 179.555 177.584 -0.049 0.000 1.181 40 A CA 1.033 53.110 52.037 0.066 0.000 0.620 40 A CB -0.672 18.516 19.000 0.312 0.000 0.819 40 A HN 0.353 nan 8.150 nan 0.000 0.442 41 F N 1.559 121.122 119.950 -0.645 0.000 2.102 41 F HA -0.216 4.313 4.527 0.003 0.000 0.298 41 F C 1.974 177.619 175.800 -0.259 0.000 1.105 41 F CA 2.107 59.721 58.000 -0.642 0.000 1.239 41 F CB -0.210 38.108 39.000 -1.137 0.000 0.991 41 F HN 0.200 nan 8.300 nan 0.000 0.474 42 N N 0.816 119.429 118.700 -0.146 0.000 2.166 42 N HA -0.128 4.615 4.740 0.004 0.000 0.186 42 N C 1.991 177.411 175.510 -0.151 0.000 1.019 42 N CA 1.378 54.351 53.050 -0.128 0.000 0.856 42 N CB -0.813 37.665 38.487 -0.015 0.000 0.993 42 N HN 0.446 nan 8.380 nan 0.000 0.426 43 A N 0.868 123.629 122.820 -0.097 0.000 1.898 43 A HA 0.064 4.387 4.320 0.004 0.000 0.216 43 A C 2.274 179.811 177.584 -0.079 0.000 1.181 43 A CA 1.762 53.765 52.037 -0.057 0.000 0.620 43 A CB -0.760 18.237 19.000 -0.005 0.000 0.819 43 A HN 0.294 nan 8.150 nan 0.000 0.442 44 A N -0.856 121.907 122.820 -0.095 0.000 2.067 44 A HA 0.037 4.359 4.320 0.004 0.000 0.219 44 A C 2.066 179.536 177.584 -0.190 0.000 1.158 44 A CA 2.271 54.259 52.037 -0.082 0.000 0.661 44 A CB -0.616 18.424 19.000 0.067 0.000 0.801 44 A HN 0.860 nan 8.150 nan 0.000 0.452 45 T N -5.829 108.530 114.554 -0.326 0.000 3.009 45 T HA 0.478 4.830 4.350 0.004 0.000 0.267 45 T C 1.692 176.273 174.700 -0.199 0.000 0.942 45 T CA 0.909 62.809 62.100 -0.333 0.000 0.883 45 T CB -0.155 68.317 68.868 -0.659 0.000 1.192 45 T HN 0.443 nan 8.240 nan 0.000 0.524 46 A N 2.823 125.550 122.820 -0.155 0.000 1.978 46 A HA -0.097 4.225 4.320 0.004 0.000 0.220 46 A C 1.997 179.548 177.584 -0.055 0.000 1.170 46 A CA 1.659 53.646 52.037 -0.083 0.000 0.636 46 A CB -0.817 18.148 19.000 -0.058 0.000 0.810 46 A HN 0.495 nan 8.150 nan 0.000 0.448 47 N N -0.702 117.964 118.700 -0.056 0.000 2.449 47 N HA 0.106 4.848 4.740 0.004 0.000 0.191 47 N C 1.056 176.547 175.510 -0.032 0.000 1.161 47 N CA 0.503 53.531 53.050 -0.037 0.000 0.863 47 N CB -0.204 38.264 38.487 -0.032 0.000 0.980 47 N HN 0.583 nan 8.380 nan 0.000 0.458 48 M N -0.886 118.690 119.600 -0.040 0.000 2.561 48 M HA 0.164 4.646 4.480 0.004 0.000 0.238 48 M C 1.253 177.545 176.300 -0.013 0.000 1.131 48 M CA 0.112 55.396 55.300 -0.027 0.000 1.046 48 M CB 0.054 32.633 32.600 -0.035 0.000 1.532 48 M HN 0.161 nan 8.290 nan 0.000 0.497 49 G N 1.269 110.062 108.800 -0.012 0.000 2.531 49 G HA2 -0.312 3.650 3.960 0.004 0.000 0.274 49 G HA3 -0.312 3.650 3.960 0.004 0.000 0.274 49 G C 0.135 175.039 174.900 0.007 0.000 1.159 49 G CA 0.264 45.362 45.100 -0.002 0.000 0.969 49 G HN 0.424 nan 8.290 nan 0.000 0.554 50 D N 2.344 122.750 120.400 0.011 0.000 2.352 50 D HA 0.521 5.163 4.640 0.004 0.000 0.236 50 D C 1.327 177.643 176.300 0.026 0.000 1.148 50 D CA 1.060 55.071 54.000 0.018 0.000 0.844 50 D CB -0.698 40.111 40.800 0.015 0.000 0.933 50 D HN 0.854 nan 8.370 nan 0.000 0.507 51 A N 0.246 123.083 122.820 0.028 0.000 2.332 51 A HA 0.403 4.726 4.320 0.004 0.000 0.258 51 A C 0.103 177.722 177.584 0.060 0.000 1.087 51 A CA -0.318 51.741 52.037 0.037 0.000 0.802 51 A CB 0.527 19.545 19.000 0.030 0.000 1.042 51 A HN 0.175 nan 8.150 nan 0.000 0.489 52 I N 1.887 122.495 120.570 0.063 0.000 2.336 52 I HA 0.309 4.481 4.170 0.004 0.000 0.292 52 I C -0.379 175.801 176.117 0.105 0.000 0.991 52 I CA -0.347 61.003 61.300 0.083 0.000 1.227 52 I CB 0.922 38.957 38.000 0.058 0.000 1.366 52 I HN 0.226 nan 8.210 nan 0.000 0.466 53 V N 8.852 128.868 119.914 0.170 0.000 2.357 53 V HA 0.334 4.456 4.120 0.004 0.000 0.284 53 V C -2.266 173.957 176.094 0.215 0.000 1.018 53 V CA -1.850 60.574 62.300 0.207 0.000 0.841 53 V CB 1.739 33.736 31.823 0.290 0.000 0.991 53 V HN 0.562 nan 8.190 nan 0.000 0.437 54 P HA 0.225 nan 4.420 nan 0.000 0.271 54 P C -0.811 176.612 177.300 0.204 0.000 1.220 54 P CA 0.220 63.402 63.100 0.137 0.000 0.768 54 P CB 1.096 32.855 31.700 0.099 0.000 0.848 55 V N 3.394 123.423 119.914 0.191 0.000 2.808 55 V HA 0.365 4.487 4.120 0.004 0.000 0.308 55 V C -1.195 174.994 176.094 0.157 0.000 1.099 55 V CA -0.597 61.863 62.300 0.267 0.000 0.920 55 V CB 2.133 34.210 31.823 0.423 0.000 1.014 55 V HN 0.413 nan 8.190 nan 0.000 0.425 56 E N 5.807 126.120 120.200 0.188 0.000 2.165 56 E HA 0.558 4.911 4.350 0.004 0.000 0.266 56 E C -1.460 175.224 176.600 0.140 0.000 0.889 56 E CA -0.593 55.868 56.400 0.101 0.000 0.756 56 E CB 2.377 32.126 29.700 0.081 0.000 1.131 56 E HN 0.586 nan 8.360 nan 0.000 0.411 57 I N 2.146 122.720 120.570 0.006 0.000 2.362 57 I HA 0.202 4.374 4.170 0.004 0.000 0.289 57 I C -0.051 176.034 176.117 -0.052 0.000 0.994 57 I CA -0.232 61.063 61.300 -0.009 0.000 1.158 57 I CB 1.909 39.702 38.000 -0.345 0.000 1.315 57 I HN 0.299 nan 8.210 nan 0.000 0.451 58 T N 7.019 121.574 114.554 0.002 0.000 2.767 58 T HA 0.663 5.015 4.350 0.004 0.000 0.284 58 T C -0.057 174.445 174.700 -0.330 0.000 0.973 58 T CA -0.269 61.710 62.100 -0.200 0.000 0.996 58 T CB 0.626 69.377 68.868 -0.195 0.000 0.927 58 T HN 0.247 nan 8.240 nan 0.000 0.456 59 I N 3.164 123.468 120.570 -0.442 0.000 2.441 59 I HA 0.468 4.640 4.170 0.004 0.000 0.295 59 I C -0.821 175.000 176.117 -0.494 0.000 0.994 59 I CA -1.023 60.089 61.300 -0.314 0.000 1.144 59 I CB 1.356 39.263 38.000 -0.156 0.000 1.314 59 I HN 0.572 nan 8.210 nan 0.000 0.445 60 Y N 2.585 122.917 120.300 0.053 0.000 2.568 60 Y HA 0.492 5.044 4.550 0.004 0.000 0.327 60 Y C 1.235 177.157 175.900 0.036 0.000 1.163 60 Y CA -0.729 57.389 58.100 0.031 0.000 1.219 60 Y CB 1.276 39.755 38.460 0.032 0.000 1.308 60 Y HN 0.599 nan 8.280 nan 0.000 0.503 61 A N 0.198 123.135 122.820 0.194 0.000 2.070 61 A HA -0.173 4.150 4.320 0.004 0.000 0.220 61 A C 1.418 179.070 177.584 0.112 0.000 1.159 61 A CA 1.819 53.926 52.037 0.118 0.000 0.656 61 A CB -0.780 18.274 19.000 0.090 0.000 0.800 61 A HN 0.826 nan 8.150 nan 0.000 0.453 62 D N -1.764 118.713 120.400 0.129 0.000 2.328 62 D HA 0.005 4.647 4.640 0.004 0.000 0.226 62 D C 0.781 177.151 176.300 0.117 0.000 1.066 62 D CA 0.141 54.199 54.000 0.097 0.000 0.861 62 D CB -0.437 40.403 40.800 0.066 0.000 0.912 62 D HN 0.494 nan 8.370 nan 0.000 0.521 63 R N -0.943 119.649 120.500 0.154 0.000 3.840 63 R HA -0.158 4.185 4.340 0.004 0.000 0.464 63 R C 0.290 176.730 176.300 0.233 0.000 0.986 63 R CA 0.929 57.132 56.100 0.172 0.000 1.305 63 R CB -2.674 27.706 30.300 0.134 0.000 1.950 63 R HN 0.456 nan 8.270 nan 0.000 0.526 64 S N 0.688 116.528 115.700 0.233 0.000 2.608 64 S HA 0.591 5.063 4.470 0.004 0.000 0.261 64 S C 0.110 174.967 174.600 0.428 0.000 1.314 64 S CA -0.321 58.013 58.200 0.224 0.000 0.992 64 S CB 0.804 64.057 63.200 0.089 0.000 0.935 64 S HN 0.366 nan 8.310 nan 0.000 0.564 65 F N -1.916 118.216 119.950 0.303 0.000 2.626 65 F HA 0.826 5.355 4.527 0.003 0.000 0.311 65 F C -0.543 175.486 175.800 0.381 0.000 1.088 65 F CA -0.758 57.431 58.000 0.315 0.000 0.949 65 F CB 1.318 40.423 39.000 0.175 0.000 1.322 65 F HN 0.829 nan 8.300 nan 0.000 0.461 66 T N -0.180 114.723 114.554 0.582 0.000 2.916 66 T HA 0.864 5.216 4.350 0.004 0.000 0.292 66 T C -1.178 173.872 174.700 0.584 0.000 1.064 66 T CA -0.714 61.650 62.100 0.439 0.000 1.011 66 T CB 2.213 71.260 68.868 0.298 0.000 1.152 66 T HN 1.226 nan 8.240 nan 0.000 0.510 67 F N -0.971 119.180 119.950 0.335 0.000 2.645 67 F HA 0.846 5.374 4.527 0.003 0.000 0.310 67 F C -2.069 173.865 175.800 0.223 0.000 1.102 67 F CA -1.472 56.710 58.000 0.305 0.000 0.952 67 F CB 1.219 40.501 39.000 0.470 0.000 1.326 67 F HN 0.512 nan 8.300 nan 0.000 0.456 68 V N 1.544 121.652 119.914 0.324 0.000 2.577 68 V HA 0.661 4.783 4.120 0.004 0.000 0.303 68 V C -0.347 175.932 176.094 0.309 0.000 1.042 68 V CA -0.282 62.126 62.300 0.180 0.000 0.872 68 V CB 1.896 33.787 31.823 0.114 0.000 0.998 68 V HN 1.126 nan 8.190 nan 0.000 0.423 69 T N 1.709 116.423 114.554 0.266 0.000 2.945 69 T HA 0.700 5.052 4.350 0.004 0.000 0.286 69 T C -0.650 174.138 174.700 0.146 0.000 1.025 69 T CA -0.936 61.319 62.100 0.260 0.000 1.039 69 T CB 1.945 70.966 68.868 0.254 0.000 1.068 69 T HN 0.541 nan 8.240 nan 0.000 0.497 70 K N 1.099 121.578 120.400 0.132 0.000 2.270 70 K HA 0.510 4.832 4.320 0.004 0.000 0.255 70 K C -0.764 175.879 176.600 0.071 0.000 0.936 70 K CA -0.824 55.514 56.287 0.085 0.000 0.809 70 K CB 2.078 34.625 32.500 0.078 0.000 1.131 70 K HN 0.599 nan 8.250 nan 0.000 0.427 71 T N 2.590 117.173 114.554 0.047 0.000 2.744 71 T HA 0.540 4.892 4.350 0.004 0.000 0.291 71 T C -1.345 173.374 174.700 0.032 0.000 0.957 71 T CA -0.566 61.554 62.100 0.034 0.000 1.002 71 T CB 1.126 70.006 68.868 0.019 0.000 0.919 71 T HN 0.744 nan 8.240 nan 0.000 0.468 72 P HA 0.000 nan 4.420 nan 0.000 0.216 72 P CA 0.000 63.122 63.100 0.037 0.000 0.800 72 P CB 0.000 31.715 31.700 0.025 0.000 0.726