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 1krn_1_A DATA FIRST_RESID 65 DATA SEQUENCE DcYHGDGQSY RGTSSTTTTG KKcQSWSSMT PHRHQKTPEN YPNAGLTMNY DATA SEQUENCE cRNPDADKGP WcFTTDPSVR WEYcNLKKc 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 65 D HA 0.000 nan 4.640 nan 0.000 0.175 65 D C 0.000 176.328 176.300 0.047 0.000 2.045 65 D CA 0.000 54.042 54.000 0.071 0.000 0.868 65 D CB 0.000 40.867 40.800 0.111 0.000 0.688 66 c N 0.617 119.256 118.600 0.066 0.000 3.306 66 c HA 0.925 5.426 4.570 -0.115 0.000 0.335 66 c C -1.523 172.561 174.090 -0.011 0.000 1.382 66 c CA -1.104 55.192 56.329 -0.054 0.000 1.254 66 c CB 0.267 42.672 42.510 -0.175 0.000 1.555 66 c HN 0.591 nan 8.230 nan 0.000 0.463 67 Y N -0.560 119.615 120.300 -0.207 0.000 2.509 67 Y HA 0.815 5.297 4.550 -0.114 0.000 0.341 67 Y C -0.173 175.607 175.900 -0.201 0.000 1.038 67 Y CA -0.932 57.089 58.100 -0.131 0.000 1.089 67 Y CB 0.857 39.225 38.460 -0.153 0.000 1.241 67 Y HN 0.788 nan 8.280 nan 0.000 0.468 68 H N 1.616 120.788 119.070 0.170 0.000 2.463 68 H HA 0.469 4.957 4.556 -0.113 0.000 0.332 68 H C 0.809 176.228 175.328 0.151 0.000 1.127 68 H CA 0.205 56.295 56.048 0.070 0.000 1.238 68 H CB 1.412 31.216 29.762 0.069 0.000 1.478 68 H HN 1.128 nan 8.280 nan 0.000 0.499 69 G N 3.260 112.177 108.800 0.195 0.000 2.561 69 G HA2 -0.378 3.513 3.960 -0.115 0.000 0.289 69 G HA3 -0.378 3.513 3.960 -0.115 0.000 0.289 69 G C 0.708 175.759 174.900 0.253 0.000 1.169 69 G CA 0.705 45.911 45.100 0.176 0.000 0.980 69 G HN 0.717 nan 8.290 nan 0.000 0.550 70 D N 1.347 121.873 120.400 0.210 0.000 2.340 70 D HA 0.381 4.952 4.640 -0.115 0.000 0.220 70 D C 1.842 178.229 176.300 0.145 0.000 1.039 70 D CA 1.259 55.371 54.000 0.187 0.000 0.866 70 D CB -0.464 40.403 40.800 0.111 0.000 0.913 70 D HN 2.225 nan 8.370 nan 0.000 0.523 71 G N 0.442 109.396 108.800 0.256 0.000 2.148 71 G HA2 -0.400 3.491 3.960 -0.115 0.000 0.254 71 G HA3 -0.400 3.491 3.960 -0.115 0.000 0.254 71 G C 0.945 175.913 174.900 0.113 0.000 0.981 71 G CA 0.462 45.655 45.100 0.156 0.000 0.670 71 G HN 0.439 nan 8.290 nan 0.000 0.528 72 Q N -0.094 119.766 119.800 0.101 0.000 2.291 72 Q HA 0.024 4.296 4.340 -0.115 0.000 0.205 72 Q C 2.306 178.353 176.000 0.077 0.000 0.970 72 Q CA 1.427 57.267 55.803 0.063 0.000 0.876 72 Q CB -0.032 28.736 28.738 0.050 0.000 0.935 72 Q HN 0.550 nan 8.270 nan 0.000 0.455 73 S N -0.100 115.672 115.700 0.121 0.000 2.593 73 S HA -0.012 4.389 4.470 -0.115 0.000 0.217 73 S C -0.045 174.633 174.600 0.130 0.000 0.966 73 S CA -0.347 57.915 58.200 0.103 0.000 0.914 73 S CB -0.112 63.149 63.200 0.103 0.000 0.776 73 S HN 0.337 nan 8.310 nan 0.000 0.523 74 Y N 3.418 123.753 120.300 0.058 0.000 2.650 74 Y HA 0.132 4.615 4.550 -0.112 0.000 0.331 74 Y C 0.858 176.767 175.900 0.015 0.000 1.165 74 Y CA -0.019 58.115 58.100 0.057 0.000 1.473 74 Y CB 0.309 38.800 38.460 0.050 0.000 1.224 74 Y HN -0.127 nan 8.280 nan 0.000 0.533 75 R N 4.754 124.903 120.500 -0.584 0.000 2.659 75 R HA 0.249 4.521 4.340 -0.115 0.000 0.418 75 R C 0.476 176.369 176.300 -0.679 0.000 1.076 75 R CA 0.237 56.050 56.100 -0.478 0.000 1.093 75 R CB 0.411 30.585 30.300 -0.211 0.000 1.400 75 R HN 0.895 nan 8.270 nan 0.000 0.583 76 G N -0.039 107.937 108.800 -1.374 0.000 2.553 76 G HA2 0.117 4.009 3.960 -0.115 0.000 0.278 76 G HA3 0.117 4.009 3.960 -0.115 0.000 0.278 76 G C 0.682 175.225 174.900 -0.595 0.000 1.349 76 G CA 0.078 44.688 45.100 -0.817 0.000 1.037 76 G HN 0.145 nan 8.290 nan 0.000 0.508 77 T N -2.853 111.437 114.554 -0.440 0.000 3.134 77 T HA 0.311 4.592 4.350 -0.115 0.000 0.260 77 T C 1.041 175.617 174.700 -0.206 0.000 1.027 77 T CA 0.230 61.861 62.100 -0.783 0.000 0.913 77 T CB 0.095 68.579 68.868 -0.640 0.000 1.046 77 T HN 0.427 nan 8.240 nan 0.000 0.553 78 S N 2.287 118.048 115.700 0.101 0.000 2.552 78 S HA 0.272 4.674 4.470 -0.115 0.000 0.289 78 S C 0.913 175.652 174.600 0.233 0.000 1.304 78 S CA 0.235 58.539 58.200 0.174 0.000 1.063 78 S CB 0.125 63.436 63.200 0.186 0.000 0.848 78 S HN 0.746 nan 8.310 nan 0.000 0.499 79 S N 1.462 117.275 115.700 0.189 0.000 3.041 79 S HA 0.245 4.646 4.470 -0.115 0.000 0.250 79 S C -0.304 174.357 174.600 0.101 0.000 0.898 79 S CA -0.317 57.996 58.200 0.188 0.000 1.100 79 S CB -0.176 63.176 63.200 0.254 0.000 1.149 79 S HN 0.808 nan 8.310 nan 0.000 0.540 80 T N 0.284 114.889 114.554 0.085 0.000 2.824 80 T HA 0.708 4.990 4.350 -0.115 0.000 0.282 80 T C 0.183 174.913 174.700 0.050 0.000 0.993 80 T CA -0.252 61.882 62.100 0.057 0.000 0.967 80 T CB 1.482 70.380 68.868 0.049 0.000 0.960 80 T HN 0.377 nan 8.240 nan 0.000 0.441 81 T N -0.591 113.985 114.554 0.036 0.000 2.810 81 T HA 0.311 4.593 4.350 -0.115 0.000 0.277 81 T C 1.845 176.565 174.700 0.034 0.000 0.973 81 T CA 0.096 62.218 62.100 0.038 0.000 0.949 81 T CB 0.350 69.224 68.868 0.010 0.000 1.075 81 T HN 0.822 nan 8.240 nan 0.000 0.537 82 T N -2.015 112.563 114.554 0.041 0.000 2.929 82 T HA -0.095 4.186 4.350 -0.115 0.000 0.271 82 T C 1.725 176.432 174.700 0.011 0.000 1.085 82 T CA 1.430 63.550 62.100 0.034 0.000 1.125 82 T CB -1.200 67.696 68.868 0.047 0.000 0.874 82 T HN 0.892 nan 8.240 nan 0.000 0.494 83 T N -2.392 112.160 114.554 -0.003 0.000 3.122 83 T HA 0.530 4.811 4.350 -0.115 0.000 0.250 83 T C 1.689 176.387 174.700 -0.003 0.000 1.067 83 T CA 0.294 62.388 62.100 -0.010 0.000 0.966 83 T CB -0.170 68.682 68.868 -0.026 0.000 1.002 83 T HN 0.857 nan 8.240 nan 0.000 0.542 84 G N 1.450 110.253 108.800 0.005 0.000 2.157 84 G HA2 -0.218 3.673 3.960 -0.115 0.000 0.239 84 G HA3 -0.218 3.673 3.960 -0.115 0.000 0.239 84 G C -0.070 174.836 174.900 0.010 0.000 0.982 84 G CA -0.145 44.961 45.100 0.010 0.000 0.650 84 G HN 0.654 nan 8.290 nan 0.000 0.527 85 K N 0.325 120.729 120.400 0.006 0.000 2.154 85 K HA 0.435 4.687 4.320 -0.115 0.000 0.264 85 K C 0.459 177.068 176.600 0.015 0.000 1.008 85 K CA -0.486 55.806 56.287 0.008 0.000 0.937 85 K CB 1.149 33.651 32.500 0.003 0.000 1.002 85 K HN 0.163 nan 8.250 nan 0.000 0.469 86 K N 1.669 122.078 120.400 0.015 0.000 2.249 86 K HA 0.099 4.350 4.320 -0.115 0.000 0.280 86 K C -0.668 175.935 176.600 0.004 0.000 1.033 86 K CA -0.580 55.716 56.287 0.015 0.000 0.946 86 K CB 0.563 33.070 32.500 0.012 0.000 1.005 86 K HN 0.580 nan 8.250 nan 0.000 0.469 87 c N 3.460 122.055 118.600 -0.008 0.000 2.662 87 c HA 0.066 4.568 4.570 -0.115 0.000 0.420 87 c C 0.629 174.660 174.090 -0.097 0.000 1.314 87 c CA -0.444 55.848 56.329 -0.063 0.000 1.963 87 c CB 0.283 42.742 42.510 -0.085 0.000 2.686 87 c HN 0.776 nan 8.230 nan 0.000 0.609 88 Q N 1.816 121.537 119.800 -0.132 0.000 2.299 88 Q HA 0.199 4.471 4.340 -0.115 0.000 0.246 88 Q C 0.222 176.061 176.000 -0.268 0.000 0.935 88 Q CA -0.100 55.627 55.803 -0.127 0.000 0.887 88 Q CB 0.768 29.488 28.738 -0.031 0.000 1.223 88 Q HN 0.822 nan 8.270 nan 0.000 0.439 89 S N 2.475 118.075 115.700 -0.168 0.000 2.537 89 S HA -0.041 4.360 4.470 -0.115 0.000 0.286 89 S C 0.300 174.835 174.600 -0.109 0.000 1.299 89 S CA -0.142 57.972 58.200 -0.143 0.000 1.067 89 S CB 0.184 63.358 63.200 -0.042 0.000 0.864 89 S HN 0.704 nan 8.310 nan 0.000 0.494 90 W N 2.899 124.225 121.300 0.044 0.000 2.350 90 W HA -0.075 4.521 4.660 -0.106 0.000 0.289 90 W C 2.466 179.111 176.519 0.211 0.000 1.215 90 W CA 0.782 58.210 57.345 0.137 0.000 1.236 90 W CB -0.397 29.098 29.460 0.059 0.000 1.130 90 W HN 0.592 nan 8.180 nan 0.000 0.541 91 S N -0.538 115.322 115.700 0.266 0.000 2.561 91 S HA 0.021 4.422 4.470 -0.115 0.000 0.225 91 S C 0.821 175.477 174.600 0.093 0.000 0.977 91 S CA 0.109 58.403 58.200 0.156 0.000 0.926 91 S CB -0.214 63.040 63.200 0.091 0.000 0.769 91 S HN -0.051 nan 8.310 nan 0.000 0.533 92 S N 2.215 117.979 115.700 0.107 0.000 2.565 92 S HA 0.287 4.688 4.470 -0.115 0.000 0.276 92 S C 0.684 175.315 174.600 0.053 0.000 1.326 92 S CA -0.120 58.112 58.200 0.053 0.000 1.045 92 S CB 0.629 63.845 63.200 0.026 0.000 0.918 92 S HN 0.205 nan 8.310 nan 0.000 0.505 93 M N 2.022 121.611 119.600 -0.018 0.000 2.475 93 M HA 0.205 4.616 4.480 -0.115 0.000 0.283 93 M C 0.455 176.732 176.300 -0.038 0.000 1.165 93 M CA 0.225 55.492 55.300 -0.054 0.000 0.976 93 M CB -0.236 32.312 32.600 -0.086 0.000 1.428 93 M HN 0.592 nan 8.290 nan 0.000 0.495 94 T N 1.245 115.775 114.554 -0.039 0.000 2.916 94 T HA 0.475 4.756 4.350 -0.115 0.000 0.298 94 T C -2.133 172.506 174.700 -0.102 0.000 1.031 94 T CA -1.239 60.812 62.100 -0.081 0.000 0.993 94 T CB 2.315 71.144 68.868 -0.065 0.000 1.045 94 T HN -0.024 nan 8.240 nan 0.000 0.454 95 P HA 0.086 nan 4.420 nan 0.000 0.236 95 P C -0.181 176.826 177.300 -0.489 0.000 1.177 95 P CA 0.462 63.342 63.100 -0.365 0.000 0.773 95 P CB 0.142 31.560 31.700 -0.471 0.000 0.878 96 H N 0.420 119.474 119.070 -0.026 0.000 2.547 96 H HA 0.354 4.841 4.556 -0.115 0.000 0.342 96 H C 0.529 175.808 175.328 -0.081 0.000 1.048 96 H CA -0.659 55.355 56.048 -0.056 0.000 1.204 96 H CB 1.634 31.351 29.762 -0.074 0.000 1.493 96 H HN -0.028 nan 8.280 nan 0.000 0.511 97 R N 2.175 122.694 120.500 0.030 0.000 2.490 97 R HA 0.297 4.568 4.340 -0.115 0.000 0.280 97 R C -0.075 176.187 176.300 -0.064 0.000 1.077 97 R CA -0.237 55.837 56.100 -0.044 0.000 1.065 97 R CB 0.564 30.843 30.300 -0.035 0.000 1.003 97 R HN 0.819 nan 8.270 nan 0.000 0.470 98 H N -1.862 117.102 119.070 -0.177 0.000 2.932 98 H HA 0.152 4.641 4.556 -0.110 0.000 0.307 98 H C -0.972 174.365 175.328 0.015 0.000 1.391 98 H CA -0.955 54.992 56.048 -0.167 0.000 1.130 98 H CB 1.130 30.523 29.762 -0.616 0.000 1.836 98 H HN 0.430 nan 8.280 nan 0.000 0.522 99 Q N -0.350 119.575 119.800 0.209 0.000 2.155 99 Q HA 0.209 4.480 4.340 -0.115 0.000 0.220 99 Q C -0.487 175.782 176.000 0.449 0.000 0.819 99 Q CA -0.292 55.633 55.803 0.202 0.000 1.032 99 Q CB 0.653 29.497 28.738 0.177 0.000 1.151 99 Q HN 0.240 nan 8.270 nan 0.000 0.487 100 K N 2.105 122.960 120.400 0.758 0.000 2.333 100 K HA 0.093 4.344 4.320 -0.115 0.000 0.241 100 K C -0.323 176.629 176.600 0.586 0.000 1.193 100 K CA 0.063 56.746 56.287 0.660 0.000 1.142 100 K CB 0.111 32.988 32.500 0.627 0.000 1.731 100 K HN 0.158 nan 8.250 nan 0.000 0.344 101 T N -2.538 112.277 114.554 0.435 0.000 2.945 101 T HA 0.373 4.654 4.350 -0.115 0.000 0.286 101 T C -1.841 172.981 174.700 0.203 0.000 1.025 101 T CA -2.418 59.851 62.100 0.282 0.000 1.039 101 T CB 1.681 70.640 68.868 0.152 0.000 1.068 101 T HN -0.073 nan 8.240 nan 0.000 0.497 102 P HA -0.165 nan 4.420 nan 0.000 0.218 102 P C 1.113 178.445 177.300 0.053 0.000 1.154 102 P CA 1.330 64.467 63.100 0.062 0.000 0.872 102 P CB 0.052 31.778 31.700 0.043 0.000 0.790 103 E N -1.006 119.221 120.200 0.046 0.000 2.051 103 E HA -0.151 4.130 4.350 -0.115 0.000 0.192 103 E C 1.737 178.324 176.600 -0.021 0.000 0.991 103 E CA 1.185 57.592 56.400 0.011 0.000 0.799 103 E CB -0.743 28.961 29.700 0.006 0.000 0.748 103 E HN 0.278 nan 8.360 nan 0.000 0.449 104 N N -0.615 118.071 118.700 -0.022 0.000 2.416 104 N HA -0.050 4.621 4.740 -0.115 0.000 0.177 104 N C -0.359 174.909 175.510 -0.403 0.000 1.036 104 N CA 0.699 53.633 53.050 -0.194 0.000 0.901 104 N CB 0.297 38.666 38.487 -0.197 0.000 0.976 104 N HN 0.214 nan 8.380 nan 0.000 0.444 105 Y N 0.266 120.559 120.300 -0.012 0.000 2.584 105 Y HA 0.302 4.785 4.550 -0.111 0.000 0.358 105 Y C -1.691 174.175 175.900 -0.056 0.000 1.028 105 Y CA -1.793 56.285 58.100 -0.038 0.000 1.148 105 Y CB 1.543 39.962 38.460 -0.068 0.000 1.126 105 Y HN -0.025 nan 8.280 nan 0.000 0.658 106 P HA -0.116 nan 4.420 nan 0.000 0.222 106 P C 0.241 177.548 177.300 0.012 0.000 1.147 106 P CA 1.392 64.502 63.100 0.017 0.000 0.790 106 P CB 0.591 32.289 31.700 -0.003 0.000 0.780 107 N N -0.537 118.177 118.700 0.024 0.000 2.230 107 N HA 0.147 4.818 4.740 -0.115 0.000 0.202 107 N C 1.318 176.823 175.510 -0.009 0.000 1.119 107 N CA 0.203 53.258 53.050 0.008 0.000 0.851 107 N CB 0.162 38.658 38.487 0.015 0.000 0.990 107 N HN 0.121 nan 8.380 nan 0.000 0.497 108 A N 0.245 123.050 122.820 -0.025 0.000 2.251 108 A HA 0.392 4.643 4.320 -0.115 0.000 0.209 108 A C 1.393 178.881 177.584 -0.160 0.000 1.187 108 A CA 0.475 52.449 52.037 -0.105 0.000 0.823 108 A CB -0.296 18.591 19.000 -0.187 0.000 0.846 108 A HN 0.207 nan 8.150 nan 0.000 0.486 109 G N -0.141 108.590 108.800 -0.115 0.000 2.295 109 G HA2 -0.210 3.682 3.960 -0.115 0.000 0.287 109 G HA3 -0.210 3.682 3.960 -0.115 0.000 0.287 109 G C -0.039 174.755 174.900 -0.177 0.000 1.055 109 G CA 0.244 45.281 45.100 -0.106 0.000 0.922 109 G HN 0.502 nan 8.290 nan 0.000 0.503 110 L N 2.001 123.070 121.223 -0.257 0.000 2.404 110 L HA 0.397 4.668 4.340 -0.115 0.000 0.277 110 L C 1.088 177.882 176.870 -0.126 0.000 1.184 110 L CA 0.337 54.905 54.840 -0.453 0.000 1.013 110 L CB -0.096 41.626 42.059 -0.561 0.000 1.318 110 L HN 0.464 nan 8.230 nan 0.000 0.435 111 T N -0.467 114.084 114.554 -0.006 0.000 2.908 111 T HA 0.607 4.888 4.350 -0.115 0.000 0.290 111 T C 0.176 174.848 174.700 -0.047 0.000 1.034 111 T CA -0.683 61.435 62.100 0.031 0.000 1.010 111 T CB 2.608 71.504 68.868 0.046 0.000 1.068 111 T HN 0.538 nan 8.240 nan 0.000 0.481 112 M N 1.598 121.123 119.600 -0.126 0.000 7.319 112 M HA -0.309 4.103 4.480 -0.115 0.000 0.312 112 M C -0.280 175.896 176.300 -0.207 0.000 0.480 112 M CA 2.470 57.588 55.300 -0.305 0.000 1.311 112 M CB -0.793 31.337 32.600 -0.784 0.000 0.421 112 M HN 1.044 nan 8.290 nan 0.000 0.892 113 N N -0.182 118.304 118.700 -0.356 0.000 2.416 113 N HA 0.209 4.881 4.740 -0.115 0.000 0.267 113 N C -1.637 173.886 175.510 0.022 0.000 1.294 113 N CA -0.308 52.625 53.050 -0.196 0.000 0.891 113 N CB -0.053 38.337 38.487 -0.162 0.000 1.238 113 N HN 0.475 nan 8.380 nan 0.000 0.508 114 Y N 0.618 121.065 120.300 0.245 0.000 2.346 114 Y HA 0.215 4.694 4.550 -0.118 0.000 0.330 114 Y C 1.261 177.372 175.900 0.352 0.000 1.178 114 Y CA -1.815 56.429 58.100 0.240 0.000 1.331 114 Y CB 0.385 38.950 38.460 0.175 0.000 1.253 114 Y HN 0.070 nan 8.280 nan 0.000 0.529 115 c N 5.997 124.855 118.600 0.431 0.000 2.523 115 c HA 0.199 4.700 4.570 -0.115 0.000 0.406 115 c C 0.802 175.062 174.090 0.283 0.000 1.449 115 c CA -0.186 56.322 56.329 0.297 0.000 1.588 115 c CB -1.372 41.247 42.510 0.182 0.000 2.514 115 c HN 0.648 nan 8.230 nan 0.000 0.606 116 R N 2.263 122.811 120.500 0.080 0.000 2.846 116 R HA 0.421 4.692 4.340 -0.115 0.000 0.263 116 R C -0.865 175.219 176.300 -0.361 0.000 1.080 116 R CA -0.801 55.215 56.100 -0.139 0.000 0.961 116 R CB 1.045 31.089 30.300 -0.426 0.000 1.231 116 R HN 0.599 nan 8.270 nan 0.000 0.465 117 N N 1.629 120.146 118.700 -0.304 0.000 2.752 117 N HA 0.215 4.886 4.740 -0.115 0.000 0.260 117 N C -2.041 173.358 175.510 -0.185 0.000 1.562 117 N CA -1.562 51.375 53.050 -0.188 0.000 0.788 117 N CB 0.864 39.354 38.487 0.006 0.000 1.192 117 N HN 0.162 nan 8.380 nan 0.000 0.503 118 P HA 0.002 nan 4.420 nan 0.000 0.222 118 P C -0.071 177.055 177.300 -0.290 0.000 1.153 118 P CA 1.000 63.815 63.100 -0.474 0.000 0.798 118 P CB 0.320 31.456 31.700 -0.940 0.000 0.796 119 D N -1.017 119.321 120.400 -0.102 0.000 2.463 119 D HA 0.300 4.872 4.640 -0.115 0.000 0.224 119 D C 0.558 176.897 176.300 0.065 0.000 1.174 119 D CA -0.589 53.430 54.000 0.032 0.000 0.829 119 D CB -0.650 40.176 40.800 0.043 0.000 0.993 119 D HN 0.089 nan 8.370 nan 0.000 0.497 120 A N 0.347 123.207 122.820 0.066 0.000 2.687 120 A HA -0.253 3.999 4.320 -0.115 0.000 0.299 120 A C 0.170 177.792 177.584 0.064 0.000 1.497 120 A CA 1.029 53.106 52.037 0.066 0.000 0.751 120 A CB -2.423 16.613 19.000 0.060 0.000 1.048 120 A HN 0.474 nan 8.150 nan 0.000 0.464 121 D N -0.590 119.862 120.400 0.087 0.000 2.425 121 D HA 0.436 5.007 4.640 -0.115 0.000 0.274 121 D C 1.713 178.072 176.300 0.099 0.000 1.242 121 D CA 0.270 54.309 54.000 0.065 0.000 1.060 121 D CB 0.321 41.118 40.800 -0.004 0.000 1.112 121 D HN 0.460 nan 8.370 nan 0.000 0.561 122 K N -1.085 119.375 120.400 0.100 0.000 2.365 122 K HA 0.206 4.457 4.320 -0.115 0.000 0.199 122 K C 0.546 177.172 176.600 0.042 0.000 1.045 122 K CA 0.443 56.761 56.287 0.051 0.000 0.962 122 K CB 0.169 32.656 32.500 -0.021 0.000 0.759 122 K HN 0.252 nan 8.250 nan 0.000 0.469 123 G N 0.655 109.491 108.800 0.060 0.000 2.506 123 G HA2 0.333 4.224 3.960 -0.115 0.000 0.292 123 G HA3 0.333 4.224 3.960 -0.115 0.000 0.292 123 G C -3.300 171.602 174.900 0.004 0.000 1.425 123 G CA -1.395 43.609 45.100 -0.159 0.000 0.788 123 G HN -0.203 nan 8.290 nan 0.000 0.490 124 P HA 0.312 nan 4.420 nan 0.000 0.269 124 P C -0.255 177.190 177.300 0.241 0.000 1.209 124 P CA -0.025 63.030 63.100 -0.075 0.000 0.776 124 P CB 0.465 31.990 31.700 -0.291 0.000 0.876 125 W N 0.982 122.330 121.300 0.080 0.000 2.961 125 W HA 0.618 5.204 4.660 -0.124 0.000 0.368 125 W C -1.808 174.776 176.519 0.107 0.000 1.213 125 W CA -0.984 56.413 57.345 0.086 0.000 1.173 125 W CB 0.534 29.990 29.460 -0.006 0.000 1.487 125 W HN 0.652 nan 8.180 nan 0.000 0.585 126 c N -0.950 117.782 118.600 0.219 0.000 3.239 126 c HA 0.701 5.202 4.570 -0.115 0.000 0.329 126 c C -0.636 173.377 174.090 -0.127 0.000 1.252 126 c CA -0.909 55.272 56.329 -0.247 0.000 1.323 126 c CB 0.687 43.053 42.510 -0.239 0.000 1.663 126 c HN 0.525 nan 8.230 nan 0.000 0.487 127 F N 2.189 121.986 119.950 -0.256 0.000 2.459 127 F HA 0.524 4.978 4.527 -0.121 0.000 0.346 127 F C 1.534 177.287 175.800 -0.079 0.000 1.128 127 F CA 0.994 58.946 58.000 -0.081 0.000 1.268 127 F CB 1.080 39.948 39.000 -0.221 0.000 1.161 127 F HN 0.922 nan 8.300 nan 0.000 0.583 128 T N -2.643 112.035 114.554 0.207 0.000 2.952 128 T HA 0.328 4.609 4.350 -0.115 0.000 0.286 128 T C 0.848 175.661 174.700 0.189 0.000 1.024 128 T CA -0.173 62.005 62.100 0.129 0.000 1.029 128 T CB 1.441 70.352 68.868 0.071 0.000 1.094 128 T HN 0.669 nan 8.240 nan 0.000 0.515 129 T N -1.527 113.076 114.554 0.082 0.000 3.148 129 T HA 0.091 4.372 4.350 -0.115 0.000 0.253 129 T C 0.435 175.160 174.700 0.042 0.000 1.134 129 T CA -0.084 62.041 62.100 0.043 0.000 1.051 129 T CB -0.346 68.525 68.868 0.006 0.000 0.959 129 T HN 0.683 nan 8.240 nan 0.000 0.525 130 D N 2.379 122.834 120.400 0.092 0.000 2.317 130 D HA 0.200 4.771 4.640 -0.115 0.000 0.252 130 D C -1.709 174.667 176.300 0.126 0.000 1.174 130 D CA -2.449 51.595 54.000 0.074 0.000 0.866 130 D CB 1.914 42.750 40.800 0.060 0.000 1.127 130 D HN -0.032 nan 8.370 nan 0.000 0.467 131 P HA -0.164 nan 4.420 nan 0.000 0.216 131 P C 1.152 178.552 177.300 0.166 0.000 1.150 131 P CA 1.434 64.535 63.100 0.002 0.000 0.843 131 P CB 0.168 31.848 31.700 -0.033 0.000 0.787 132 S N -2.475 113.294 115.700 0.115 0.000 2.558 132 S HA 0.071 4.472 4.470 -0.115 0.000 0.217 132 S C 0.628 175.273 174.600 0.075 0.000 0.975 132 S CA 0.013 58.267 58.200 0.091 0.000 0.912 132 S CB -0.534 62.690 63.200 0.039 0.000 0.776 132 S HN -0.127 nan 8.310 nan 0.000 0.526 133 V N 2.409 122.377 119.914 0.089 0.000 2.376 133 V HA 0.439 4.490 4.120 -0.115 0.000 0.287 133 V C 1.083 177.115 176.094 -0.102 0.000 1.015 133 V CA -0.839 61.441 62.300 -0.032 0.000 0.834 133 V CB 1.400 33.187 31.823 -0.060 0.000 1.001 133 V HN 0.339 nan 8.190 nan 0.000 0.428 134 R N 4.636 124.995 120.500 -0.236 0.000 2.066 134 R HA -0.002 4.270 4.340 -0.115 0.000 0.232 134 R C 0.289 176.550 176.300 -0.066 0.000 1.131 134 R CA 1.532 57.348 56.100 -0.474 0.000 0.955 134 R CB 0.329 30.573 30.300 -0.095 0.000 0.851 134 R HN 0.762 nan 8.270 nan 0.000 0.432 135 W N -0.820 120.379 121.300 -0.169 0.000 3.146 135 W HA 0.531 5.192 4.660 0.001 0.000 0.319 135 W C -1.970 174.424 176.519 -0.208 0.000 1.258 135 W CA -0.792 56.437 57.345 -0.193 0.000 1.189 135 W CB 0.818 30.043 29.460 -0.393 0.000 1.412 135 W HN -0.091 nan 8.180 nan 0.000 0.567 136 E N 0.491 120.526 120.200 -0.276 0.000 2.433 136 E HA 0.336 4.617 4.350 -0.115 0.000 0.278 136 E C -1.629 174.921 176.600 -0.082 0.000 0.976 136 E CA -0.950 55.160 56.400 -0.484 0.000 0.793 136 E CB 2.749 32.296 29.700 -0.255 0.000 1.311 136 E HN 0.292 nan 8.360 nan 0.000 0.460 137 Y N 0.125 120.456 120.300 0.052 0.000 2.314 137 Y HA 0.126 4.606 4.550 -0.117 0.000 0.334 137 Y C 0.617 176.571 175.900 0.092 0.000 1.266 137 Y CA -0.353 57.856 58.100 0.182 0.000 1.391 137 Y CB 0.568 39.096 38.460 0.113 0.000 1.306 137 Y HN 0.427 nan 8.280 nan 0.000 0.558 138 c N 2.076 120.829 118.600 0.255 0.000 2.595 138 c HA 0.076 4.578 4.570 -0.115 0.000 0.384 138 c C 0.746 174.887 174.090 0.086 0.000 1.289 138 c CA -0.899 55.502 56.329 0.120 0.000 2.372 138 c CB -0.094 42.448 42.510 0.053 0.000 2.593 138 c HN 0.784 nan 8.230 nan 0.000 0.639 139 N N 2.008 120.743 118.700 0.059 0.000 2.555 139 N HA 0.491 5.163 4.740 -0.115 0.000 0.244 139 N C -1.218 174.313 175.510 0.035 0.000 1.114 139 N CA 0.068 53.146 53.050 0.047 0.000 0.963 139 N CB -0.277 38.234 38.487 0.039 0.000 1.276 139 N HN 0.571 nan 8.380 nan 0.000 0.510 140 L N 2.036 123.287 121.223 0.048 0.000 2.549 140 L HA 0.448 4.719 4.340 -0.115 0.000 0.259 140 L C -1.114 175.820 176.870 0.106 0.000 0.934 140 L CA -0.553 54.312 54.840 0.041 0.000 0.865 140 L CB 1.518 43.547 42.059 -0.050 0.000 1.352 140 L HN 0.304 nan 8.230 nan 0.000 0.410 141 K N 2.459 122.866 120.400 0.012 0.000 2.118 141 K HA 0.439 4.690 4.320 -0.115 0.000 0.264 141 K C -0.685 175.725 176.600 -0.317 0.000 1.000 141 K CA -0.948 55.289 56.287 -0.083 0.000 0.929 141 K CB 1.138 33.583 32.500 -0.092 0.000 1.021 141 K HN 0.371 nan 8.250 nan 0.000 0.463 142 K N 1.337 121.428 120.400 -0.515 0.000 2.270 142 K HA 0.090 4.341 4.320 -0.115 0.000 0.276 142 K C -0.637 175.677 176.600 -0.476 0.000 1.023 142 K CA -0.158 55.607 56.287 -0.870 0.000 0.955 142 K CB 0.382 32.511 32.500 -0.618 0.000 0.975 142 K HN 0.598 nan 8.250 nan 0.000 0.471 143 c N 0.000 118.312 118.600 -0.481 0.000 2.653 143 c HA 0.000 4.501 4.570 -0.115 0.000 0.325 143 c CA 0.000 56.138 56.329 -0.319 0.000 1.963 143 c CB 0.000 42.221 42.510 -0.482 0.000 2.134 143 c HN 0.000 nan 8.230 nan 0.000 0.568