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 1kq2_1_H DATA FIRST_RESID 5 DATA SEQUENCE ENIQDKALEN FKANQTEVTV FFLNGFQMKG VIEEYDKYVV SLNSQGKQHL DATA SEQUENCE IYKHAISTYT VE 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.591 176.600 -0.015 0.000 1.382 5 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 5 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 6 N N 2.368 121.057 118.700 -0.019 0.000 2.817 6 N HA 0.165 4.905 4.740 -0.000 0.000 0.234 6 N C 1.124 176.613 175.510 -0.036 0.000 1.066 6 N CA 0.003 53.041 53.050 -0.021 0.000 0.926 6 N CB 0.485 38.962 38.487 -0.016 0.000 1.176 6 N HN 0.167 nan 8.380 nan 0.000 0.506 7 I N 0.600 121.147 120.570 -0.039 0.000 3.111 7 I HA -0.104 4.066 4.170 -0.000 0.000 0.272 7 I C 1.963 178.032 176.117 -0.081 0.000 1.268 7 I CA 0.576 61.841 61.300 -0.059 0.000 1.467 7 I CB 0.088 38.059 38.000 -0.047 0.000 1.087 7 I HN 0.420 nan 8.210 nan 0.000 0.467 8 Q N 1.788 121.550 119.800 -0.064 0.000 2.046 8 Q HA -0.224 4.116 4.340 -0.000 0.000 0.200 8 Q C 1.425 177.326 176.000 -0.165 0.000 0.975 8 Q CA 2.254 58.007 55.803 -0.084 0.000 0.836 8 Q CB -0.024 28.688 28.738 -0.042 0.000 0.896 8 Q HN 0.492 nan 8.270 nan 0.000 0.428 9 D N -0.081 120.244 120.400 -0.125 0.000 2.317 9 D HA -0.074 4.566 4.640 -0.000 0.000 0.211 9 D C 1.532 177.759 176.300 -0.122 0.000 0.966 9 D CA 0.505 54.428 54.000 -0.128 0.000 0.876 9 D CB 0.052 40.854 40.800 0.004 0.000 0.927 9 D HN 0.126 nan 8.370 nan 0.000 0.519 10 K N 0.797 121.122 120.400 -0.125 0.000 2.167 10 K HA 0.103 4.423 4.320 -0.000 0.000 0.203 10 K C 1.707 178.167 176.600 -0.233 0.000 1.052 10 K CA 0.545 56.752 56.287 -0.133 0.000 0.956 10 K CB 0.121 32.557 32.500 -0.107 0.000 0.735 10 K HN 0.053 nan 8.250 nan 0.000 0.451 11 A N 0.878 123.519 122.820 -0.298 0.000 1.878 11 A HA 0.014 4.334 4.320 -0.000 0.000 0.213 11 A C 2.206 179.404 177.584 -0.644 0.000 1.192 11 A CA 0.589 52.316 52.037 -0.516 0.000 0.619 11 A CB -0.493 18.282 19.000 -0.374 0.000 0.837 11 A HN 0.227 nan 8.150 nan 0.000 0.446 12 L N -0.425 120.537 121.223 -0.435 0.000 2.265 12 L HA -0.187 4.153 4.340 -0.000 0.000 0.215 12 L C 2.553 179.276 176.870 -0.244 0.000 1.117 12 L CA 1.504 56.088 54.840 -0.426 0.000 0.782 12 L CB -0.299 41.174 42.059 -0.977 0.000 0.914 12 L HN 0.474 nan 8.230 nan 0.000 0.441 13 E N 0.655 120.741 120.200 -0.189 0.000 2.021 13 E HA -0.149 4.200 4.350 -0.000 0.000 0.189 13 E C 1.898 178.470 176.600 -0.048 0.000 0.980 13 E CA 1.201 57.599 56.400 -0.003 0.000 0.803 13 E CB -0.083 29.617 29.700 -0.001 0.000 0.766 13 E HN 0.303 nan 8.360 nan 0.000 0.449 14 N N 0.104 118.691 118.700 -0.187 0.000 2.137 14 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 14 N C 1.740 177.210 175.510 -0.066 0.000 1.017 14 N CA 1.209 54.156 53.050 -0.173 0.000 0.859 14 N CB -0.464 37.843 38.487 -0.300 0.000 1.002 14 N HN 0.178 nan 8.380 nan 0.000 0.428 15 F N 1.682 121.595 119.950 -0.061 0.000 2.075 15 F HA -0.099 4.428 4.527 -0.001 0.000 0.297 15 F C 2.486 178.275 175.800 -0.019 0.000 1.113 15 F CA 0.801 58.767 58.000 -0.058 0.000 1.218 15 F CB -0.960 37.969 39.000 -0.118 0.000 0.984 15 F HN 0.015 nan 8.300 nan 0.000 0.472 16 K N 0.307 120.835 120.400 0.213 0.000 2.001 16 K HA -0.243 4.077 4.320 -0.000 0.000 0.214 16 K C 2.280 178.940 176.600 0.101 0.000 1.050 16 K CA 1.772 58.152 56.287 0.155 0.000 0.934 16 K CB -0.492 32.122 32.500 0.190 0.000 0.718 16 K HN 0.180 nan 8.250 nan 0.000 0.443 17 A N 1.323 124.190 122.820 0.078 0.000 1.865 17 A HA -0.197 4.122 4.320 -0.000 0.000 0.217 17 A C 1.583 179.195 177.584 0.047 0.000 1.191 17 A CA 2.035 54.101 52.037 0.049 0.000 0.623 17 A CB -0.847 18.171 19.000 0.030 0.000 0.826 17 A HN 0.625 nan 8.150 nan 0.000 0.444 18 N N -0.173 118.561 118.700 0.056 0.000 2.521 18 N HA 0.041 4.781 4.740 -0.000 0.000 0.188 18 N C -0.446 175.101 175.510 0.062 0.000 1.146 18 N CA 0.389 53.471 53.050 0.054 0.000 0.893 18 N CB -0.086 38.436 38.487 0.058 0.000 0.975 18 N HN 0.531 nan 8.380 nan 0.000 0.451 19 Q N 0.369 120.211 119.800 0.070 0.000 2.408 19 Q HA -0.202 4.138 4.340 -0.000 0.000 0.290 19 Q C -0.122 175.909 176.000 0.052 0.000 1.221 19 Q CA 0.583 56.420 55.803 0.057 0.000 0.895 19 Q CB -1.826 26.935 28.738 0.039 0.000 1.241 19 Q HN 0.297 nan 8.270 nan 0.000 0.494 20 T N 0.017 114.619 114.554 0.081 0.000 2.930 20 T HA 0.008 4.358 4.350 -0.000 0.000 0.306 20 T C 0.348 175.051 174.700 0.004 0.000 1.045 20 T CA -0.450 61.692 62.100 0.070 0.000 1.134 20 T CB 0.669 69.630 68.868 0.154 0.000 0.961 20 T HN 0.126 nan 8.240 nan 0.000 0.545 21 E N 3.753 123.947 120.200 -0.009 0.000 2.161 21 E HA 0.145 4.494 4.350 -0.000 0.000 0.263 21 E C -0.415 176.126 176.600 -0.099 0.000 1.185 21 E CA 0.109 56.483 56.400 -0.043 0.000 0.938 21 E CB 0.282 29.968 29.700 -0.023 0.000 1.023 21 E HN 0.425 nan 8.360 nan 0.000 0.433 22 V N 3.438 123.253 119.914 -0.165 0.000 2.472 22 V HA 0.256 4.375 4.120 -0.000 0.000 0.290 22 V C 0.472 176.471 176.094 -0.158 0.000 1.037 22 V CA -0.654 61.491 62.300 -0.259 0.000 0.908 22 V CB 2.001 33.529 31.823 -0.493 0.000 0.985 22 V HN 0.467 nan 8.190 nan 0.000 0.454 23 T N 4.077 118.552 114.554 -0.131 0.000 2.770 23 T HA 0.448 4.798 4.350 -0.000 0.000 0.297 23 T C -0.213 174.387 174.700 -0.166 0.000 0.997 23 T CA -0.272 61.731 62.100 -0.161 0.000 0.949 23 T CB 1.109 69.887 68.868 -0.150 0.000 0.941 23 T HN 0.362 nan 8.240 nan 0.000 0.457 24 V N 4.516 124.301 119.914 -0.215 0.000 2.465 24 V HA 0.438 4.558 4.120 -0.000 0.000 0.279 24 V C -0.436 175.448 176.094 -0.350 0.000 1.045 24 V CA -0.626 61.536 62.300 -0.230 0.000 0.938 24 V CB 0.520 32.239 31.823 -0.175 0.000 0.986 24 V HN 0.734 nan 8.190 nan 0.000 0.467 25 F N 4.337 124.149 119.950 -0.230 0.000 2.426 25 F HA 0.585 5.112 4.527 0.000 0.000 0.348 25 F C 0.043 175.730 175.800 -0.188 0.000 1.124 25 F CA -0.460 57.470 58.000 -0.117 0.000 1.008 25 F CB 1.172 40.110 39.000 -0.104 0.000 1.139 25 F HN 0.308 nan 8.300 nan 0.000 0.452 26 F N 3.283 123.318 119.950 0.141 0.000 2.370 26 F HA 0.268 4.795 4.527 -0.000 0.000 0.324 26 F C 1.322 177.209 175.800 0.145 0.000 1.116 26 F CA -0.438 57.646 58.000 0.140 0.000 1.123 26 F CB 0.820 39.941 39.000 0.201 0.000 1.238 26 F HN 0.362 nan 8.300 nan 0.000 0.536 27 L N 1.077 122.449 121.223 0.249 0.000 2.141 27 L HA -0.208 4.131 4.340 -0.000 0.000 0.209 27 L C 1.794 178.774 176.870 0.182 0.000 1.094 27 L CA 1.019 55.958 54.840 0.165 0.000 0.763 27 L CB -0.589 41.542 42.059 0.120 0.000 0.908 27 L HN 0.662 nan 8.230 nan 0.000 0.437 28 N N 0.234 119.075 118.700 0.235 0.000 2.571 28 N HA -0.025 4.715 4.740 -0.000 0.000 0.189 28 N C 1.235 176.857 175.510 0.186 0.000 1.154 28 N CA 0.982 54.135 53.050 0.173 0.000 0.907 28 N CB 0.151 38.717 38.487 0.132 0.000 0.977 28 N HN 0.300 nan 8.380 nan 0.000 0.449 29 G N -0.980 107.966 108.800 0.243 0.000 2.258 29 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.233 29 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.233 29 G C 0.012 175.082 174.900 0.284 0.000 1.006 29 G CA -0.023 45.218 45.100 0.236 0.000 0.620 29 G HN 0.451 nan 8.290 nan 0.000 0.511 30 F N 2.207 122.224 119.950 0.112 0.000 2.586 30 F HA 0.490 5.017 4.527 -0.000 0.000 0.335 30 F C 0.807 176.649 175.800 0.069 0.000 1.210 30 F CA 0.736 58.742 58.000 0.010 0.000 1.359 30 F CB 0.450 39.321 39.000 -0.216 0.000 1.142 30 F HN 0.273 nan 8.300 nan 0.000 0.606 31 Q N 4.622 123.833 119.800 -0.981 0.000 2.421 31 Q HA 0.548 4.888 4.340 -0.000 0.000 0.280 31 Q C -1.329 174.052 176.000 -1.032 0.000 1.085 31 Q CA -1.070 54.229 55.803 -0.839 0.000 0.807 31 Q CB 3.004 31.311 28.738 -0.719 0.000 1.405 31 Q HN 0.733 nan 8.270 nan 0.000 0.419 32 M N 1.530 120.808 119.600 -0.537 0.000 2.413 32 M HA 0.443 4.923 4.480 -0.000 0.000 0.287 32 M C -2.114 174.048 176.300 -0.229 0.000 1.186 32 M CA -0.482 54.616 55.300 -0.337 0.000 0.927 32 M CB 2.542 35.089 32.600 -0.089 0.000 1.715 32 M HN 0.488 nan 8.290 nan 0.000 0.478 33 K N 2.020 122.321 120.400 -0.166 0.000 2.259 33 K HA 0.947 5.267 4.320 -0.000 0.000 0.249 33 K C -0.664 175.906 176.600 -0.049 0.000 0.942 33 K CA -0.263 55.954 56.287 -0.117 0.000 0.816 33 K CB 2.286 34.718 32.500 -0.114 0.000 1.155 33 K HN 0.871 nan 8.250 nan 0.000 0.428 34 G N 0.401 109.176 108.800 -0.041 0.000 2.333 34 G HA2 0.236 4.195 3.960 -0.000 0.000 0.288 34 G HA3 0.236 4.195 3.960 -0.000 0.000 0.288 34 G C -1.898 172.991 174.900 -0.018 0.000 1.286 34 G CA -0.719 44.379 45.100 -0.003 0.000 0.865 34 G HN 0.432 nan 8.290 nan 0.000 0.506 35 V N 0.912 120.831 119.914 0.009 0.000 2.495 35 V HA 0.445 4.565 4.120 -0.000 0.000 0.298 35 V C 0.435 176.547 176.094 0.029 0.000 1.031 35 V CA -0.598 61.706 62.300 0.007 0.000 0.871 35 V CB 1.546 33.382 31.823 0.021 0.000 0.988 35 V HN 0.625 nan 8.190 nan 0.000 0.432 36 I N 4.601 125.186 120.570 0.025 0.000 2.576 36 I HA 0.062 4.232 4.170 -0.000 0.000 0.288 36 I C 1.359 177.532 176.117 0.094 0.000 1.126 36 I CA 0.098 61.438 61.300 0.068 0.000 1.362 36 I CB 0.390 38.435 38.000 0.075 0.000 1.419 36 I HN 0.720 nan 8.210 nan 0.000 0.533 37 E N 5.301 125.551 120.200 0.085 0.000 2.021 37 E HA 0.032 4.382 4.350 -0.000 0.000 0.189 37 E C 0.318 176.959 176.600 0.069 0.000 0.980 37 E CA 1.121 57.560 56.400 0.064 0.000 0.803 37 E CB 0.244 29.970 29.700 0.043 0.000 0.766 37 E HN 0.681 nan 8.360 nan 0.000 0.449 38 E N -1.642 118.607 120.200 0.082 0.000 2.446 38 E HA 0.494 4.844 4.350 -0.000 0.000 0.269 38 E C -1.280 175.412 176.600 0.154 0.000 0.977 38 E CA -0.833 55.591 56.400 0.041 0.000 0.854 38 E CB 2.423 32.109 29.700 -0.023 0.000 1.545 38 E HN 0.013 nan 8.360 nan 0.000 0.448 39 Y N -0.919 119.383 120.300 0.003 0.000 2.810 39 Y HA 0.504 5.054 4.550 -0.000 0.000 0.355 39 Y C -2.038 173.859 175.900 -0.005 0.000 1.211 39 Y CA -0.965 57.136 58.100 0.002 0.000 1.112 39 Y CB 0.539 39.002 38.460 0.004 0.000 1.383 39 Y HN 0.632 nan 8.280 nan 0.000 0.458 40 D N -1.188 119.373 120.400 0.269 0.000 3.376 40 D HA 0.276 4.916 4.640 -0.000 0.000 0.344 40 D C 0.111 176.478 176.300 0.112 0.000 1.428 40 D CA -0.629 53.449 54.000 0.130 0.000 0.949 40 D CB 0.284 41.099 40.800 0.026 0.000 1.451 40 D HN 0.320 nan 8.370 nan 0.000 0.578 41 K N -0.799 119.565 120.400 -0.059 0.000 2.032 41 K HA -0.071 4.249 4.320 -0.000 0.000 0.209 41 K C 1.753 178.140 176.600 -0.356 0.000 1.048 41 K CA 1.744 57.850 56.287 -0.302 0.000 0.927 41 K CB -0.548 31.573 32.500 -0.632 0.000 0.712 41 K HN 0.480 nan 8.250 nan 0.000 0.441 42 Y N -0.344 120.018 120.300 0.103 0.000 2.479 42 Y HA 0.045 4.595 4.550 -0.000 0.000 0.283 42 Y C 1.265 177.207 175.900 0.070 0.000 1.109 42 Y CA -0.425 57.745 58.100 0.118 0.000 1.239 42 Y CB 0.183 38.743 38.460 0.167 0.000 1.108 42 Y HN -0.161 nan 8.280 nan 0.000 0.548 43 V N -2.790 117.209 119.914 0.142 0.000 3.164 43 V HA 0.900 5.020 4.120 -0.000 0.000 0.313 43 V C -0.817 175.318 176.094 0.068 0.000 1.188 43 V CA -1.311 60.988 62.300 -0.002 0.000 1.058 43 V CB 2.063 33.779 31.823 -0.178 0.000 1.110 43 V HN -0.319 nan 8.190 nan 0.000 0.453 44 V N 0.483 120.425 119.914 0.046 0.000 2.932 44 V HA 0.657 4.777 4.120 -0.000 0.000 0.307 44 V C -0.502 175.644 176.094 0.088 0.000 1.147 44 V CA -0.073 62.298 62.300 0.119 0.000 0.951 44 V CB 2.105 34.013 31.823 0.142 0.000 1.031 44 V HN 1.178 nan 8.190 nan 0.000 0.426 45 S N 3.685 119.448 115.700 0.106 0.000 2.456 45 S HA 0.779 5.249 4.470 -0.000 0.000 0.316 45 S C -1.155 173.510 174.600 0.109 0.000 1.089 45 S CA -0.365 57.888 58.200 0.089 0.000 1.101 45 S CB 0.750 63.984 63.200 0.057 0.000 0.995 45 S HN 0.581 nan 8.310 nan 0.000 0.468 46 L N 5.578 126.888 121.223 0.144 0.000 2.341 46 L HA 0.586 4.926 4.340 -0.000 0.000 0.278 46 L C -0.387 176.591 176.870 0.180 0.000 1.005 46 L CA -0.362 54.568 54.840 0.150 0.000 0.818 46 L CB 1.784 43.940 42.059 0.160 0.000 1.259 46 L HN 0.657 nan 8.230 nan 0.000 0.418 47 N N 2.793 121.564 118.700 0.118 0.000 2.425 47 N HA 0.362 5.102 4.740 -0.000 0.000 0.268 47 N C -1.041 174.544 175.510 0.124 0.000 0.991 47 N CA 0.142 53.244 53.050 0.086 0.000 0.931 47 N CB 1.646 40.156 38.487 0.037 0.000 1.130 47 N HN 0.724 nan 8.380 nan 0.000 0.493 48 S N 1.103 116.908 115.700 0.175 0.000 3.728 48 S HA 0.153 4.623 4.470 -0.000 0.000 0.253 48 S C -0.694 173.973 174.600 0.112 0.000 1.032 48 S CA -0.371 57.928 58.200 0.165 0.000 1.323 48 S CB 0.230 63.581 63.200 0.251 0.000 1.223 48 S HN 0.585 nan 8.310 nan 0.000 0.728 49 Q N 1.563 121.438 119.800 0.124 0.000 2.400 49 Q HA 0.045 4.385 4.340 -0.000 0.000 0.208 49 Q C 0.979 177.004 176.000 0.042 0.000 1.186 49 Q CA 0.802 56.650 55.803 0.075 0.000 0.957 49 Q CB -1.874 26.914 28.738 0.083 0.000 1.543 49 Q HN 1.176 nan 8.270 nan 0.000 0.471 50 G N 1.351 110.163 108.800 0.020 0.000 2.256 50 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.279 50 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.279 50 G C 0.118 174.998 174.900 -0.032 0.000 0.998 50 G CA 1.352 46.450 45.100 -0.003 0.000 0.720 50 G HN 0.578 nan 8.290 nan 0.000 0.521 51 K N -0.834 119.530 120.400 -0.060 0.000 2.281 51 K HA 0.646 4.966 4.320 -0.000 0.000 0.242 51 K C -0.081 176.320 176.600 -0.332 0.000 0.971 51 K CA -0.887 55.295 56.287 -0.176 0.000 0.834 51 K CB 1.133 33.527 32.500 -0.176 0.000 1.181 51 K HN 0.069 nan 8.250 nan 0.000 0.435 52 Q N 1.280 120.857 119.800 -0.371 0.000 2.235 52 Q HA 0.304 4.643 4.340 -0.000 0.000 0.256 52 Q C -1.495 174.196 176.000 -0.515 0.000 0.951 52 Q CA -0.411 55.202 55.803 -0.316 0.000 0.890 52 Q CB 1.089 29.744 28.738 -0.139 0.000 1.279 52 Q HN 0.535 nan 8.270 nan 0.000 0.444 53 H N 3.526 122.619 119.070 0.038 0.000 3.013 53 H HA 0.287 4.843 4.556 -0.000 0.000 0.326 53 H C -1.346 174.007 175.328 0.041 0.000 0.973 53 H CA -0.665 55.414 56.048 0.052 0.000 1.369 53 H CB 1.157 30.974 29.762 0.092 0.000 1.598 53 H HN 0.452 nan 8.280 nan 0.000 0.518 54 L N 5.288 126.578 121.223 0.112 0.000 2.259 54 L HA 0.381 4.720 4.340 -0.000 0.000 0.288 54 L C -0.593 176.273 176.870 -0.007 0.000 1.051 54 L CA -0.167 54.684 54.840 0.018 0.000 0.824 54 L CB -0.077 41.955 42.059 -0.045 0.000 1.206 54 L HN 0.463 nan 8.230 nan 0.000 0.429 55 I N 4.856 125.430 120.570 0.007 0.000 2.377 55 I HA 0.239 4.409 4.170 -0.000 0.000 0.293 55 I C -0.718 175.329 176.117 -0.117 0.000 0.987 55 I CA -0.848 60.474 61.300 0.037 0.000 1.185 55 I CB 1.074 39.163 38.000 0.147 0.000 1.341 55 I HN 0.386 nan 8.210 nan 0.000 0.455 56 Y N 5.327 125.613 120.300 -0.022 0.000 2.359 56 Y HA 0.090 4.639 4.550 -0.000 0.000 0.330 56 Y C 1.457 177.220 175.900 -0.228 0.000 1.143 56 Y CA 0.024 57.973 58.100 -0.252 0.000 1.318 56 Y CB 0.724 38.739 38.460 -0.741 0.000 1.234 56 Y HN 0.481 nan 8.280 nan 0.000 0.522 57 K N 1.199 121.599 120.400 0.000 0.000 2.147 57 K HA -0.194 4.126 4.320 -0.000 0.000 0.205 57 K C 1.678 178.314 176.600 0.060 0.000 1.049 57 K CA 1.553 57.858 56.287 0.030 0.000 0.936 57 K CB -0.196 32.360 32.500 0.093 0.000 0.722 57 K HN 0.853 nan 8.250 nan 0.000 0.446 58 H N -1.518 117.649 119.070 0.161 0.000 2.545 58 H HA 0.120 4.676 4.556 -0.000 0.000 0.282 58 H C 1.392 176.764 175.328 0.073 0.000 1.020 58 H CA 0.623 56.730 56.048 0.099 0.000 1.243 58 H CB 0.124 29.936 29.762 0.084 0.000 1.377 58 H HN 0.131 nan 8.280 nan 0.000 0.581 59 A N 1.407 124.419 122.820 0.320 0.000 2.303 59 A HA 0.276 4.596 4.320 -0.000 0.000 0.217 59 A C 0.956 178.524 177.584 -0.026 0.000 1.205 59 A CA -0.390 51.811 52.037 0.273 0.000 0.875 59 A CB 0.220 19.477 19.000 0.430 0.000 0.910 59 A HN 0.239 nan 8.150 nan 0.000 0.501 60 I N -0.523 119.941 120.570 -0.177 0.000 2.385 60 I HA 0.235 4.404 4.170 -0.000 0.000 0.294 60 I C 1.375 177.361 176.117 -0.219 0.000 0.988 60 I CA -0.289 60.778 61.300 -0.387 0.000 1.265 60 I CB 1.872 39.560 38.000 -0.521 0.000 1.388 60 I HN 0.168 nan 8.210 nan 0.000 0.480 61 S N 3.011 118.595 115.700 -0.194 0.000 2.433 61 S HA 0.124 4.594 4.470 -0.000 0.000 0.216 61 S C 0.625 175.132 174.600 -0.156 0.000 1.031 61 S CA 0.913 59.050 58.200 -0.105 0.000 0.931 61 S CB 0.317 63.500 63.200 -0.029 0.000 0.875 61 S HN 0.847 nan 8.310 nan 0.000 0.553 62 T N -0.910 113.547 114.554 -0.161 0.000 2.883 62 T HA 0.671 5.021 4.350 -0.000 0.000 0.301 62 T C -1.714 172.882 174.700 -0.173 0.000 1.158 62 T CA -0.689 61.325 62.100 -0.143 0.000 1.007 62 T CB 1.203 70.035 68.868 -0.060 0.000 1.186 62 T HN 0.156 nan 8.240 nan 0.000 0.499 63 Y N 0.954 121.297 120.300 0.070 0.000 2.377 63 Y HA 0.687 5.237 4.550 -0.001 0.000 0.339 63 Y C 0.867 176.806 175.900 0.065 0.000 1.011 63 Y CA -0.479 57.636 58.100 0.025 0.000 1.093 63 Y CB 2.381 40.841 38.460 -0.001 0.000 1.201 63 Y HN 1.082 nan 8.280 nan 0.000 0.455 64 T N -0.771 113.893 114.554 0.184 0.000 2.900 64 T HA 0.775 5.125 4.350 -0.000 0.000 0.303 64 T C -1.082 173.649 174.700 0.053 0.000 1.142 64 T CA -0.803 61.386 62.100 0.148 0.000 1.007 64 T CB 1.097 70.083 68.868 0.197 0.000 1.156 64 T HN 0.331 nan 8.240 nan 0.000 0.490 65 V N 1.580 121.537 119.914 0.072 0.000 3.234 65 V HA 0.699 4.819 4.120 -0.000 0.000 0.317 65 V C 0.268 176.382 176.094 0.033 0.000 1.081 65 V CA -0.364 61.959 62.300 0.039 0.000 1.037 65 V CB 0.756 32.646 31.823 0.111 0.000 1.148 65 V HN 1.251 nan 8.190 nan 0.000 0.453 66 E N 0.000 120.211 120.200 0.018 0.000 0.000 66 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 66 E CA 0.000 56.408 56.400 0.014 0.000 0.000 66 E CB 0.000 29.716 29.700 0.026 0.000 0.000 66 E HN 0.000 nan 8.360 nan 0.000 0.000