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 2a7t_1_A DATA FIRST_RESID 1 DATA SEQUENCE GEDGYIADGD NcTYIcTFNN YcHALcTDKK GDSGAcDWWV PYGVVcWcED DATA SEQUENCE LPTPVPIRGS GKcR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.995 3.960 0.059 0.000 0.244 1 G C 0.000 174.862 174.900 -0.063 0.000 0.946 1 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 2 E N 0.664 120.811 120.200 -0.089 0.000 2.299 2 E HA 0.693 5.078 4.350 0.059 0.000 0.260 2 E C -1.839 174.656 176.600 -0.175 0.000 0.944 2 E CA -0.856 55.484 56.400 -0.100 0.000 0.815 2 E CB 2.282 31.931 29.700 -0.086 0.000 1.252 2 E HN 0.172 nan 8.360 nan 0.000 0.418 3 D N -0.903 119.383 120.400 -0.189 0.000 2.457 3 D HA 0.754 5.430 4.640 0.059 0.000 0.240 3 D C -0.344 175.713 176.300 -0.405 0.000 1.041 3 D CA -0.230 53.545 54.000 -0.376 0.000 0.861 3 D CB 1.972 42.650 40.800 -0.204 0.000 1.394 3 D HN 0.773 nan 8.370 nan 0.000 0.473 4 G N -0.274 108.048 108.800 -0.797 0.000 2.333 4 G HA2 0.195 4.190 3.960 0.059 0.000 0.288 4 G HA3 0.195 4.190 3.960 0.059 0.000 0.288 4 G C -1.925 172.502 174.900 -0.790 0.000 1.286 4 G CA -0.955 43.769 45.100 -0.627 0.000 0.865 4 G HN 0.304 nan 8.290 nan 0.000 0.506 5 Y N 0.704 120.917 120.300 -0.144 0.000 2.454 5 Y HA 0.500 5.087 4.550 0.062 0.000 0.345 5 Y C 1.288 177.130 175.900 -0.096 0.000 0.970 5 Y CA -0.550 57.508 58.100 -0.070 0.000 1.204 5 Y CB 1.232 39.729 38.460 0.062 0.000 1.122 5 Y HN 0.552 nan 8.280 nan 0.000 0.514 6 I N 3.535 124.097 120.570 -0.014 0.000 2.826 6 I HA 0.154 4.360 4.170 0.059 0.000 0.295 6 I C 0.078 176.279 176.117 0.139 0.000 1.213 6 I CA 0.520 61.808 61.300 -0.020 0.000 1.436 6 I CB 0.155 38.068 38.000 -0.145 0.000 1.348 6 I HN 0.775 nan 8.210 nan 0.000 0.570 7 A N 5.801 128.693 122.820 0.119 0.000 2.437 7 A HA 0.645 5.001 4.320 0.059 0.000 0.288 7 A C -1.248 176.441 177.584 0.175 0.000 1.201 7 A CA -0.656 51.462 52.037 0.135 0.000 0.795 7 A CB 1.133 20.132 19.000 -0.001 0.000 1.359 7 A HN 0.765 nan 8.150 nan 0.000 0.435 8 D N -1.407 119.037 120.400 0.073 0.000 2.440 8 D HA 0.446 5.121 4.640 0.059 0.000 0.258 8 D C 1.130 177.436 176.300 0.011 0.000 1.092 8 D CA 0.100 54.136 54.000 0.060 0.000 1.016 8 D CB 0.492 41.278 40.800 -0.023 0.000 1.141 8 D HN 0.581 nan 8.370 nan 0.000 0.552 9 G N -0.890 107.916 108.800 0.009 0.000 2.564 9 G HA2 -0.180 3.815 3.960 0.059 0.000 0.217 9 G HA3 -0.180 3.815 3.960 0.059 0.000 0.217 9 G C 0.322 175.213 174.900 -0.015 0.000 1.120 9 G CA 0.470 45.569 45.100 -0.003 0.000 0.752 9 G HN 0.519 nan 8.290 nan 0.000 0.558 10 D N 0.183 120.567 120.400 -0.026 0.000 2.643 10 D HA 0.103 4.779 4.640 0.059 0.000 0.244 10 D C 0.568 176.841 176.300 -0.045 0.000 1.257 10 D CA -0.481 53.500 54.000 -0.032 0.000 0.831 10 D CB -0.068 40.712 40.800 -0.034 0.000 1.043 10 D HN 0.041 nan 8.370 nan 0.000 0.488 11 N N 0.320 118.991 118.700 -0.048 0.000 2.738 11 N HA -0.182 4.593 4.740 0.059 0.000 0.249 11 N C -1.450 173.997 175.510 -0.106 0.000 1.047 11 N CA 0.345 53.354 53.050 -0.068 0.000 0.707 11 N CB -1.607 36.850 38.487 -0.051 0.000 0.937 11 N HN 0.212 nan 8.380 nan 0.000 0.545 12 c N 0.183 118.712 118.600 -0.119 0.000 2.396 12 c HA 0.646 5.251 4.570 0.059 0.000 0.321 12 c C 1.075 175.056 174.090 -0.182 0.000 1.233 12 c CA -0.650 55.583 56.329 -0.160 0.000 1.440 12 c CB 0.741 43.153 42.510 -0.165 0.000 2.110 12 c HN 0.555 nan 8.230 nan 0.000 0.473 13 T N -0.169 114.280 114.554 -0.175 0.000 2.698 13 T HA 0.418 4.803 4.350 0.059 0.000 0.295 13 T C -0.851 173.815 174.700 -0.057 0.000 1.007 13 T CA 0.049 62.116 62.100 -0.055 0.000 0.980 13 T CB 0.402 69.220 68.868 -0.083 0.000 1.036 13 T HN 0.545 nan 8.240 nan 0.000 0.526 14 Y N -0.293 120.026 120.300 0.032 0.000 2.335 14 Y HA 0.480 5.064 4.550 0.057 0.000 0.338 14 Y C 0.543 176.523 175.900 0.133 0.000 0.977 14 Y CA -1.531 56.619 58.100 0.083 0.000 1.114 14 Y CB 0.986 39.487 38.460 0.069 0.000 1.182 14 Y HN 0.466 nan 8.280 nan 0.000 0.463 15 I N 3.855 124.585 120.570 0.266 0.000 2.779 15 I HA 0.191 4.397 4.170 0.059 0.000 0.285 15 I C 0.403 176.708 176.117 0.313 0.000 1.134 15 I CA 0.017 61.447 61.300 0.218 0.000 1.398 15 I CB 0.281 38.363 38.000 0.136 0.000 1.404 15 I HN 0.845 nan 8.210 nan 0.000 0.587 16 c N 2.505 121.240 118.600 0.226 0.000 3.306 16 c HA 0.646 5.251 4.570 0.059 0.000 0.335 16 c C 0.503 174.678 174.090 0.140 0.000 1.382 16 c CA -0.427 56.056 56.329 0.257 0.000 1.254 16 c CB 1.582 44.295 42.510 0.338 0.000 1.555 16 c HN 0.832 nan 8.230 nan 0.000 0.463 17 T N -0.593 114.033 114.554 0.121 0.000 3.105 17 T HA 0.347 4.732 4.350 0.059 0.000 0.257 17 T C -0.311 174.263 174.700 -0.211 0.000 0.949 17 T CA 0.597 62.679 62.100 -0.031 0.000 0.959 17 T CB -0.058 68.596 68.868 -0.358 0.000 1.205 17 T HN 0.612 nan 8.240 nan 0.000 0.496 18 F N 2.214 122.271 119.950 0.178 0.000 2.450 18 F HA 0.512 5.075 4.527 0.060 0.000 0.332 18 F C 1.169 177.018 175.800 0.082 0.000 1.093 18 F CA -1.345 56.740 58.000 0.141 0.000 1.003 18 F CB 0.764 39.843 39.000 0.132 0.000 1.151 18 F HN -0.219 nan 8.300 nan 0.000 0.474 19 N N 1.041 119.847 118.700 0.176 0.000 2.309 19 N HA -0.177 4.598 4.740 0.059 0.000 0.182 19 N C 1.594 177.194 175.510 0.150 0.000 1.018 19 N CA 0.807 53.904 53.050 0.078 0.000 0.876 19 N CB -0.248 38.245 38.487 0.009 0.000 0.972 19 N HN 0.574 nan 8.380 nan 0.000 0.434 20 N N 0.593 119.413 118.700 0.200 0.000 2.084 20 N HA -0.183 4.592 4.740 0.059 0.000 0.190 20 N C 1.685 177.330 175.510 0.225 0.000 1.030 20 N CA 0.863 54.021 53.050 0.180 0.000 0.849 20 N CB -0.456 38.110 38.487 0.131 0.000 1.012 20 N HN 0.277 nan 8.380 nan 0.000 0.423 21 Y N 0.925 121.297 120.300 0.119 0.000 2.097 21 Y HA -0.216 4.368 4.550 0.057 0.000 0.282 21 Y C 2.492 178.427 175.900 0.058 0.000 1.152 21 Y CA 1.635 59.788 58.100 0.087 0.000 1.136 21 Y CB -0.928 37.606 38.460 0.122 0.000 0.975 21 Y HN 0.160 nan 8.280 nan 0.000 0.498 22 c N -0.100 118.449 118.600 -0.084 0.000 2.429 22 c HA -0.184 4.421 4.570 0.059 0.000 0.277 22 c C 2.609 176.618 174.090 -0.135 0.000 1.262 22 c CA 1.608 57.800 56.329 -0.228 0.000 1.733 22 c CB -1.737 40.740 42.510 -0.056 0.000 2.010 22 c HN 0.780 nan 8.230 nan 0.000 0.483 23 H N 1.345 120.367 119.070 -0.081 0.000 2.319 23 H HA -0.121 4.470 4.556 0.058 0.000 0.297 23 H C 2.160 177.436 175.328 -0.088 0.000 1.097 23 H CA 2.361 58.373 56.048 -0.059 0.000 1.285 23 H CB -0.262 29.492 29.762 -0.013 0.000 1.368 23 H HN 0.375 nan 8.280 nan 0.000 0.495 24 A N 0.307 123.068 122.820 -0.099 0.000 1.873 24 A HA -0.080 4.275 4.320 0.059 0.000 0.215 24 A C 2.426 179.875 177.584 -0.225 0.000 1.186 24 A CA 1.409 53.358 52.037 -0.146 0.000 0.616 24 A CB -0.967 18.023 19.000 -0.018 0.000 0.823 24 A HN 0.466 nan 8.150 nan 0.000 0.442 25 L N 0.053 121.098 121.223 -0.297 0.000 1.989 25 L HA -0.216 4.159 4.340 0.059 0.000 0.211 25 L C 2.512 179.182 176.870 -0.332 0.000 1.071 25 L CA 2.388 57.003 54.840 -0.375 0.000 0.749 25 L CB -0.975 40.714 42.059 -0.617 0.000 0.890 25 L HN 0.477 nan 8.230 nan 0.000 0.431 26 c N -0.708 117.697 118.600 -0.324 0.000 2.432 26 c HA -0.171 4.434 4.570 0.059 0.000 0.277 26 c C 2.846 176.774 174.090 -0.271 0.000 1.249 26 c CA 1.455 57.611 56.329 -0.290 0.000 1.725 26 c CB -1.509 40.846 42.510 -0.258 0.000 2.028 26 c HN 0.784 nan 8.230 nan 0.000 0.477 27 T N -0.966 113.395 114.554 -0.322 0.000 2.821 27 T HA -0.177 4.209 4.350 0.059 0.000 0.267 27 T C 1.281 175.866 174.700 -0.193 0.000 1.046 27 T CA 1.825 63.759 62.100 -0.276 0.000 1.139 27 T CB -0.492 68.163 68.868 -0.355 0.000 0.871 27 T HN 0.385 nan 8.240 nan 0.000 0.454 28 D N 1.614 121.901 120.400 -0.188 0.000 2.190 28 D HA -0.061 4.614 4.640 0.059 0.000 0.200 28 D C 1.512 177.734 176.300 -0.131 0.000 0.992 28 D CA 0.973 54.889 54.000 -0.140 0.000 0.854 28 D CB -0.055 40.662 40.800 -0.139 0.000 0.936 28 D HN 0.417 nan 8.370 nan 0.000 0.462 29 K N 0.958 121.263 120.400 -0.159 0.000 2.577 29 K HA 0.067 4.422 4.320 0.059 0.000 0.210 29 K C 0.260 176.781 176.600 -0.130 0.000 1.048 29 K CA -0.161 56.041 56.287 -0.142 0.000 1.188 29 K CB 0.743 33.142 32.500 -0.168 0.000 0.910 29 K HN -0.031 nan 8.250 nan 0.000 0.483 30 K N -1.268 119.059 120.400 -0.122 0.000 3.391 30 K HA -0.131 4.224 4.320 0.059 0.000 0.307 30 K C 0.557 177.086 176.600 -0.118 0.000 1.304 30 K CA 1.053 57.276 56.287 -0.106 0.000 0.904 30 K CB -2.236 30.212 32.500 -0.086 0.000 1.293 30 K HN 0.516 nan 8.250 nan 0.000 0.470 31 G N 0.531 109.241 108.800 -0.151 0.000 2.580 31 G HA2 0.295 4.290 3.960 0.059 0.000 0.278 31 G HA3 0.295 4.290 3.960 0.059 0.000 0.278 31 G C 0.599 175.418 174.900 -0.135 0.000 1.212 31 G CA -0.076 44.928 45.100 -0.160 0.000 0.939 31 G HN -0.022 nan 8.290 nan 0.000 0.513 32 D N -1.241 119.094 120.400 -0.108 0.000 2.149 32 D HA 0.147 4.823 4.640 0.059 0.000 0.206 32 D C 1.490 177.771 176.300 -0.033 0.000 0.967 32 D CA 1.618 55.586 54.000 -0.055 0.000 0.848 32 D CB 0.305 41.094 40.800 -0.019 0.000 0.998 32 D HN 0.514 nan 8.370 nan 0.000 0.474 33 S N -2.158 113.526 115.700 -0.026 0.000 2.661 33 S HA 0.753 5.258 4.470 0.059 0.000 0.268 33 S C -0.480 174.157 174.600 0.062 0.000 1.162 33 S CA -0.554 57.690 58.200 0.073 0.000 0.817 33 S CB 1.794 65.145 63.200 0.251 0.000 1.141 33 S HN 0.196 nan 8.310 nan 0.000 0.477 34 G N -0.722 108.203 108.800 0.209 0.000 2.673 34 G HA2 0.875 4.870 3.960 0.059 0.000 0.292 34 G HA3 0.875 4.870 3.960 0.059 0.000 0.292 34 G C -1.219 173.794 174.900 0.189 0.000 1.450 34 G CA -0.200 44.992 45.100 0.153 0.000 0.837 34 G HN 1.582 nan 8.290 nan 0.000 0.505 35 A N -0.627 122.297 122.820 0.173 0.000 2.587 35 A HA 0.692 5.047 4.320 0.059 0.000 0.293 35 A C -0.653 176.927 177.584 -0.007 0.000 1.087 35 A CA -0.439 51.627 52.037 0.048 0.000 0.692 35 A CB 1.397 20.387 19.000 -0.016 0.000 1.291 35 A HN 1.836 nan 8.150 nan 0.000 0.407 36 c N 1.447 119.947 118.600 -0.167 0.000 2.415 36 c HA 0.582 5.187 4.570 0.059 0.000 0.369 36 c C -0.398 173.382 174.090 -0.517 0.000 1.279 36 c CA -0.093 56.065 56.329 -0.285 0.000 1.886 36 c CB -0.624 41.654 42.510 -0.385 0.000 2.468 36 c HN 0.765 nan 8.230 nan 0.000 0.553 37 D N 5.135 125.367 120.400 -0.281 0.000 2.373 37 D HA 0.238 4.913 4.640 0.059 0.000 0.227 37 D C 0.678 176.796 176.300 -0.305 0.000 1.091 37 D CA -0.488 53.364 54.000 -0.247 0.000 0.840 37 D CB 0.410 41.266 40.800 0.094 0.000 1.060 37 D HN 0.736 nan 8.370 nan 0.000 0.502 38 W N 2.635 123.711 121.300 -0.373 0.000 2.467 38 W HA 0.025 4.718 4.660 0.056 0.000 0.275 38 W C 0.110 176.126 176.519 -0.838 0.000 1.239 38 W CA -0.121 56.753 57.345 -0.785 0.000 1.266 38 W CB -0.208 28.480 29.460 -1.287 0.000 1.112 38 W HN 0.492 nan 8.180 nan 0.000 0.576 39 W N 0.751 122.175 121.300 0.206 0.000 2.443 39 W HA 0.463 5.152 4.660 0.049 0.000 0.303 39 W C -0.798 175.747 176.519 0.044 0.000 0.991 39 W CA -0.452 56.957 57.345 0.106 0.000 1.522 39 W CB 0.266 29.781 29.460 0.092 0.000 1.315 39 W HN -0.548 nan 8.180 nan 0.000 0.419 40 V N 2.634 122.644 119.914 0.160 0.000 3.102 40 V HA 0.368 4.523 4.120 0.059 0.000 0.312 40 V C -1.770 174.207 176.094 -0.195 0.000 1.135 40 V CA -2.061 60.214 62.300 -0.041 0.000 1.022 40 V CB 2.477 34.211 31.823 -0.148 0.000 1.056 40 V HN 0.119 nan 8.190 nan 0.000 0.436 41 P HA -0.023 nan 4.420 nan 0.000 0.231 41 P C 0.110 177.010 177.300 -0.667 0.000 1.158 41 P CA 1.214 63.956 63.100 -0.597 0.000 0.763 41 P CB -0.080 31.193 31.700 -0.712 0.000 0.805 42 Y N -2.675 117.587 120.300 -0.063 0.000 2.481 42 Y HA 0.467 5.031 4.550 0.023 0.000 0.247 42 Y C 1.591 177.482 175.900 -0.014 0.000 1.151 42 Y CA 0.055 58.124 58.100 -0.051 0.000 1.238 42 Y CB 0.249 38.649 38.460 -0.099 0.000 1.179 42 Y HN -0.057 nan 8.280 nan 0.000 0.524 43 G N 0.182 109.025 108.800 0.071 0.000 2.384 43 G HA2 -0.151 3.845 3.960 0.059 0.000 0.200 43 G HA3 -0.151 3.845 3.960 0.059 0.000 0.200 43 G C -1.397 173.552 174.900 0.083 0.000 1.205 43 G CA -0.645 44.515 45.100 0.100 0.000 1.116 43 G HN -0.099 nan 8.290 nan 0.000 0.547 44 V N 2.053 122.012 119.914 0.074 0.000 2.270 44 V HA 0.542 4.697 4.120 0.059 0.000 0.263 44 V C 0.903 177.038 176.094 0.069 0.000 1.066 44 V CA 0.288 62.612 62.300 0.040 0.000 0.857 44 V CB 0.052 31.930 31.823 0.093 0.000 1.099 44 V HN 1.552 nan 8.190 nan 0.000 0.476 45 V N 1.804 121.769 119.914 0.086 0.000 3.113 45 V HA 0.643 4.798 4.120 0.059 0.000 0.316 45 V C 0.098 176.322 176.094 0.217 0.000 1.125 45 V CA -0.969 61.427 62.300 0.160 0.000 1.026 45 V CB 1.765 33.685 31.823 0.162 0.000 1.080 45 V HN 0.582 nan 8.190 nan 0.000 0.444 46 c N 2.238 120.977 118.600 0.231 0.000 2.593 46 c HA 0.459 5.064 4.570 0.059 0.000 0.409 46 c C -0.282 173.985 174.090 0.294 0.000 1.304 46 c CA 0.003 56.439 56.329 0.178 0.000 2.007 46 c CB -0.493 42.021 42.510 0.008 0.000 2.614 46 c HN 0.974 nan 8.230 nan 0.000 0.585 47 W N 3.712 125.022 121.300 0.016 0.000 2.532 47 W HA 0.593 5.282 4.660 0.047 0.000 0.321 47 W C -0.768 175.659 176.519 -0.152 0.000 1.037 47 W CA -0.303 56.959 57.345 -0.140 0.000 1.220 47 W CB 0.853 30.177 29.460 -0.226 0.000 1.361 47 W HN 0.653 nan 8.180 nan 0.000 0.468 48 c N 4.579 122.679 118.600 -0.833 0.000 2.454 48 c HA 0.509 5.115 4.570 0.059 0.000 0.336 48 c C -0.090 173.258 174.090 -1.237 0.000 1.189 48 c CA -0.704 55.191 56.329 -0.723 0.000 1.877 48 c CB 1.561 43.788 42.510 -0.471 0.000 2.348 48 c HN 0.635 nan 8.230 nan 0.000 0.508 49 E N 1.163 120.994 120.200 -0.616 0.000 2.171 49 E HA 0.229 4.615 4.350 0.059 0.000 0.271 49 E C -0.877 175.582 176.600 -0.235 0.000 0.916 49 E CA -0.193 55.965 56.400 -0.403 0.000 0.774 49 E CB 0.627 30.357 29.700 0.050 0.000 1.128 49 E HN 0.752 nan 8.360 nan 0.000 0.403 50 D N 2.378 122.659 120.400 -0.199 0.000 2.699 50 D HA -0.205 4.470 4.640 0.059 0.000 0.239 50 D C -0.592 175.615 176.300 -0.156 0.000 1.136 50 D CA 0.545 54.465 54.000 -0.134 0.000 0.668 50 D CB -1.062 39.692 40.800 -0.077 0.000 1.060 50 D HN 0.306 nan 8.370 nan 0.000 0.429 51 L N 0.416 121.516 121.223 -0.206 0.000 2.349 51 L HA 0.412 4.788 4.340 0.059 0.000 0.275 51 L C -2.054 174.734 176.870 -0.136 0.000 1.115 51 L CA -1.113 53.614 54.840 -0.188 0.000 0.820 51 L CB 0.723 42.639 42.059 -0.238 0.000 1.135 51 L HN -0.228 nan 8.230 nan 0.000 0.445 52 P HA 0.164 nan 4.420 nan 0.000 0.272 52 P C 0.423 177.678 177.300 -0.076 0.000 1.230 52 P CA -0.201 62.849 63.100 -0.083 0.000 0.788 52 P CB 0.421 32.076 31.700 -0.074 0.000 0.949 53 T N -1.453 113.065 114.554 -0.059 0.000 2.977 53 T HA -0.051 4.335 4.350 0.059 0.000 0.271 53 T C -1.033 173.640 174.700 -0.045 0.000 1.105 53 T CA 1.131 63.201 62.100 -0.049 0.000 1.116 53 T CB -2.066 66.779 68.868 -0.037 0.000 0.878 53 T HN 0.307 nan 8.240 nan 0.000 0.509 54 P HA 0.128 nan 4.420 nan 0.000 0.219 54 P C 0.038 177.312 177.300 -0.042 0.000 1.150 54 P CA 0.412 63.488 63.100 -0.040 0.000 0.814 54 P CB -0.083 31.592 31.700 -0.041 0.000 0.787 55 V N 1.190 121.070 119.914 -0.056 0.000 2.432 55 V HA 0.269 4.424 4.120 0.059 0.000 0.275 55 V C -2.230 173.830 176.094 -0.057 0.000 1.043 55 V CA -2.003 60.261 62.300 -0.061 0.000 0.925 55 V CB 0.898 32.667 31.823 -0.090 0.000 0.985 55 V HN -0.058 nan 8.190 nan 0.000 0.466 56 P HA 0.522 nan 4.420 nan 0.000 0.277 56 P C -0.577 176.703 177.300 -0.033 0.000 1.240 56 P CA -0.326 62.757 63.100 -0.029 0.000 0.798 56 P CB 0.793 32.486 31.700 -0.012 0.000 0.979 57 I N -2.307 118.243 120.570 -0.032 0.000 3.002 57 I HA 0.719 4.924 4.170 0.059 0.000 0.310 57 I C -0.152 175.961 176.117 -0.008 0.000 1.087 57 I CA -1.860 59.425 61.300 -0.025 0.000 1.017 57 I CB 2.098 40.065 38.000 -0.055 0.000 1.226 57 I HN -0.004 nan 8.210 nan 0.000 0.443 58 R N 1.719 122.220 120.500 0.002 0.000 2.623 58 R HA 0.590 4.965 4.340 0.059 0.000 0.271 58 R C -0.137 176.165 176.300 0.003 0.000 1.043 58 R CA 0.767 56.822 56.100 -0.076 0.000 1.083 58 R CB 0.610 30.727 30.300 -0.305 0.000 0.974 58 R HN 0.984 nan 8.270 nan 0.000 0.436 59 G N 0.586 109.381 108.800 -0.009 0.000 3.015 59 G HA2 0.320 4.315 3.960 0.059 0.000 0.281 59 G HA3 0.320 4.315 3.960 0.059 0.000 0.281 59 G C -1.225 173.707 174.900 0.054 0.000 1.386 59 G CA -0.676 44.447 45.100 0.039 0.000 0.959 59 G HN 0.631 nan 8.290 nan 0.000 0.522 60 S N -0.847 114.893 115.700 0.067 0.000 2.537 60 S HA 0.517 5.023 4.470 0.059 0.000 0.286 60 S C 0.836 175.467 174.600 0.052 0.000 1.299 60 S CA 1.380 59.623 58.200 0.072 0.000 1.067 60 S CB -0.256 62.980 63.200 0.060 0.000 0.864 60 S HN 2.323 nan 8.310 nan 0.000 0.494 61 G N 4.315 113.152 108.800 0.062 0.000 2.306 61 G HA2 0.019 4.014 3.960 0.059 0.000 0.262 61 G HA3 0.019 4.014 3.960 0.059 0.000 0.262 61 G C -1.657 173.268 174.900 0.041 0.000 1.263 61 G CA -0.805 44.321 45.100 0.042 0.000 1.088 61 G HN 0.772 nan 8.290 nan 0.000 0.489 62 K N -0.895 119.518 120.400 0.022 0.000 2.095 62 K HA 0.660 5.015 4.320 0.059 0.000 0.252 62 K C 0.016 176.614 176.600 -0.004 0.000 0.977 62 K CA -0.109 56.188 56.287 0.016 0.000 0.900 62 K CB 1.625 34.132 32.500 0.012 0.000 1.060 62 K HN 1.096 nan 8.250 nan 0.000 0.449 63 c N 4.334 122.928 118.600 -0.009 0.000 2.264 63 c HA 0.715 5.320 4.570 0.059 0.000 0.324 63 c C -0.457 173.619 174.090 -0.024 0.000 1.267 63 c CA -0.560 55.749 56.329 -0.032 0.000 1.618 63 c CB -0.670 41.813 42.510 -0.045 0.000 2.278 63 c HN 0.853 nan 8.230 nan 0.000 0.499 64 R N 0.000 120.484 120.500 -0.026 0.000 2.786 64 R HA 0.000 4.375 4.340 0.059 0.000 0.208 64 R CA 0.000 56.088 56.100 -0.021 0.000 0.921 64 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 64 R HN 0.000 nan 8.270 nan 0.000 0.535