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 1gyj_1_A DATA FIRST_RESID 1 DATA SEQUENCE PHIDIKCFPR ELDEQQKAAL AADITDVIIR HLNSKDSSIS IALQQIQPES DATA SEQUENCE WQAIWDAEIA PQMEALIKKP GYSMNA 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 P HA 0.000 nan 4.420 nan 0.000 0.000 1 P C 0.000 177.357 177.300 0.096 0.000 0.000 1 P CA 0.000 63.133 63.100 0.056 0.000 0.000 1 P CB 0.000 31.718 31.700 0.030 0.000 0.000 2 H N 0.857 119.927 119.070 0.000 0.000 2.589 2 H HA 0.698 5.252 4.556 -0.004 0.000 0.335 2 H C -1.119 174.208 175.328 -0.001 0.000 1.019 2 H CA -0.406 55.642 56.048 -0.000 0.000 1.213 2 H CB 0.477 30.237 29.762 -0.003 0.000 1.472 2 H HN 0.185 nan 8.280 nan 0.000 0.508 3 I N 4.559 124.826 120.570 -0.506 0.000 2.377 3 I HA 0.209 4.375 4.170 -0.006 0.000 0.293 3 I C -0.156 175.666 176.117 -0.490 0.000 0.987 3 I CA -0.342 60.736 61.300 -0.370 0.000 1.185 3 I CB 1.517 39.415 38.000 -0.170 0.000 1.341 3 I HN 0.623 nan 8.210 nan 0.000 0.455 4 D N 7.323 127.546 120.400 -0.294 0.000 2.492 4 D HA 0.434 5.070 4.640 -0.006 0.000 0.248 4 D C -1.094 175.163 176.300 -0.073 0.000 1.101 4 D CA -0.350 53.548 54.000 -0.169 0.000 0.840 4 D CB 1.378 42.128 40.800 -0.084 0.000 1.209 4 D HN 0.345 nan 8.370 nan 0.000 0.524 5 I N 3.572 124.120 120.570 -0.037 0.000 2.355 5 I HA 0.256 4.423 4.170 -0.006 0.000 0.288 5 I C 0.222 176.362 176.117 0.038 0.000 0.999 5 I CA -0.623 60.681 61.300 0.005 0.000 1.163 5 I CB 1.452 39.455 38.000 0.005 0.000 1.316 5 I HN 0.007 nan 8.210 nan 0.000 0.454 6 K N 6.233 126.679 120.400 0.077 0.000 2.206 6 K HA 0.705 5.021 4.320 -0.006 0.000 0.264 6 K C -0.854 175.880 176.600 0.223 0.000 0.967 6 K CA -0.534 55.828 56.287 0.125 0.000 0.844 6 K CB 1.842 34.379 32.500 0.060 0.000 1.099 6 K HN 0.807 nan 8.250 nan 0.000 0.441 7 C N 0.180 119.578 119.300 0.164 0.000 3.291 7 C HA 0.571 5.028 4.460 -0.006 0.000 0.316 7 C C -0.368 174.645 174.990 0.038 0.000 1.391 7 C CA -1.437 57.596 59.018 0.025 0.000 1.394 7 C CB 0.068 27.820 27.740 0.020 0.000 1.744 7 C HN 0.745 nan 8.230 nan 0.000 0.461 8 F N 2.329 122.299 119.950 0.033 0.000 2.444 8 F HA 0.436 4.961 4.527 -0.005 0.000 0.331 8 F C -1.327 174.494 175.800 0.034 0.000 1.167 8 F CA -1.570 56.450 58.000 0.032 0.000 1.262 8 F CB 0.713 39.675 39.000 -0.062 0.000 1.196 8 F HN 0.440 nan 8.300 nan 0.000 0.583 9 P HA -0.024 nan 4.420 nan 0.000 0.260 9 P C -0.820 176.541 177.300 0.101 0.000 1.172 9 P CA 0.354 63.539 63.100 0.141 0.000 0.760 9 P CB 0.622 32.387 31.700 0.109 0.000 0.773 10 R N 1.772 122.318 120.500 0.076 0.000 2.888 10 R HA 0.486 4.823 4.340 -0.006 0.000 0.266 10 R C -0.504 175.820 176.300 0.039 0.000 1.020 10 R CA -0.844 55.288 56.100 0.054 0.000 0.963 10 R CB 1.091 31.421 30.300 0.051 0.000 1.197 10 R HN 0.278 nan 8.270 nan 0.000 0.481 11 E N 1.237 121.455 120.200 0.029 0.000 2.081 11 E HA 0.409 4.756 4.350 -0.006 0.000 0.276 11 E C -1.313 175.300 176.600 0.022 0.000 0.950 11 E CA -0.084 56.330 56.400 0.023 0.000 0.776 11 E CB 0.563 30.273 29.700 0.017 0.000 1.094 11 E HN 0.336 nan 8.360 nan 0.000 0.402 12 L N 4.470 125.706 121.223 0.023 0.000 2.491 12 L HA 0.353 4.689 4.340 -0.006 0.000 0.267 12 L C -0.552 176.329 176.870 0.019 0.000 0.971 12 L CA -1.172 53.681 54.840 0.021 0.000 0.857 12 L CB 1.561 43.634 42.059 0.024 0.000 1.226 12 L HN 0.542 nan 8.230 nan 0.000 0.408 13 D N 1.014 121.424 120.400 0.016 0.000 2.414 13 D HA 0.043 4.679 4.640 -0.006 0.000 0.259 13 D C 0.816 177.125 176.300 0.015 0.000 1.269 13 D CA -0.464 53.545 54.000 0.014 0.000 1.028 13 D CB 0.966 41.773 40.800 0.012 0.000 1.093 13 D HN 0.287 nan 8.370 nan 0.000 0.545 14 E N -0.890 119.318 120.200 0.013 0.000 2.265 14 E HA -0.153 4.193 4.350 -0.006 0.000 0.196 14 E C 1.800 178.408 176.600 0.013 0.000 0.996 14 E CA 0.906 57.315 56.400 0.014 0.000 0.832 14 E CB -0.066 29.642 29.700 0.012 0.000 0.756 14 E HN 0.475 nan 8.360 nan 0.000 0.491 15 Q N 0.129 119.936 119.800 0.012 0.000 2.137 15 Q HA -0.035 4.301 4.340 -0.006 0.000 0.198 15 Q C 2.078 178.085 176.000 0.011 0.000 0.960 15 Q CA 0.708 56.518 55.803 0.011 0.000 0.847 15 Q CB -0.060 28.684 28.738 0.009 0.000 0.915 15 Q HN 0.444 nan 8.270 nan 0.000 0.448 16 Q N 0.618 120.426 119.800 0.012 0.000 2.119 16 Q HA -0.087 4.249 4.340 -0.006 0.000 0.201 16 Q C 1.985 177.994 176.000 0.014 0.000 0.972 16 Q CA 0.955 56.766 55.803 0.013 0.000 0.847 16 Q CB 0.072 28.819 28.738 0.014 0.000 0.903 16 Q HN 0.245 nan 8.270 nan 0.000 0.433 17 K N 0.342 120.752 120.400 0.016 0.000 2.057 17 K HA -0.107 4.209 4.320 -0.006 0.000 0.207 17 K C 2.095 178.704 176.600 0.015 0.000 1.049 17 K CA 1.185 57.482 56.287 0.017 0.000 0.931 17 K CB -0.148 32.363 32.500 0.018 0.000 0.714 17 K HN 0.125 nan 8.250 nan 0.000 0.440 18 A N 1.369 124.197 122.820 0.014 0.000 1.930 18 A HA -0.082 4.234 4.320 -0.006 0.000 0.217 18 A C 2.329 179.920 177.584 0.012 0.000 1.175 18 A CA 1.734 53.779 52.037 0.013 0.000 0.627 18 A CB -0.585 18.422 19.000 0.012 0.000 0.815 18 A HN 0.334 nan 8.150 nan 0.000 0.443 19 A N -0.305 122.522 122.820 0.012 0.000 1.873 19 A HA -0.009 4.308 4.320 -0.006 0.000 0.215 19 A C 2.122 179.713 177.584 0.011 0.000 1.186 19 A CA 1.698 53.742 52.037 0.011 0.000 0.616 19 A CB -0.674 18.332 19.000 0.011 0.000 0.823 19 A HN 0.731 nan 8.150 nan 0.000 0.442 20 L N 0.008 121.238 121.223 0.012 0.000 2.012 20 L HA -0.101 4.236 4.340 -0.006 0.000 0.210 20 L C 2.630 179.506 176.870 0.010 0.000 1.073 20 L CA 2.377 57.224 54.840 0.012 0.000 0.748 20 L CB -0.974 41.093 42.059 0.013 0.000 0.891 20 L HN 0.349 nan 8.230 nan 0.000 0.431 21 A N -0.398 122.429 122.820 0.011 0.000 1.908 21 A HA -0.148 4.168 4.320 -0.006 0.000 0.218 21 A C 2.452 180.042 177.584 0.011 0.000 1.181 21 A CA 2.096 54.139 52.037 0.010 0.000 0.627 21 A CB -1.252 17.756 19.000 0.013 0.000 0.818 21 A HN 0.624 nan 8.150 nan 0.000 0.445 22 A N -0.427 122.400 122.820 0.011 0.000 1.969 22 A HA -0.126 4.190 4.320 -0.006 0.000 0.218 22 A C 1.729 179.321 177.584 0.013 0.000 1.169 22 A CA 1.826 53.870 52.037 0.012 0.000 0.635 22 A CB -0.443 18.564 19.000 0.011 0.000 0.810 22 A HN 0.451 nan 8.150 nan 0.000 0.445 23 D N -0.199 120.209 120.400 0.013 0.000 2.194 23 D HA -0.052 4.584 4.640 -0.006 0.000 0.204 23 D C 1.859 178.171 176.300 0.020 0.000 0.964 23 D CA 0.605 54.615 54.000 0.016 0.000 0.846 23 D CB -0.133 40.677 40.800 0.015 0.000 0.962 23 D HN 0.312 nan 8.370 nan 0.000 0.490 24 I N 1.083 121.662 120.570 0.014 0.000 2.163 24 I HA -0.184 3.982 4.170 -0.006 0.000 0.240 24 I C 2.233 178.361 176.117 0.018 0.000 1.081 24 I CA 1.106 62.413 61.300 0.012 0.000 1.353 24 I CB -1.420 36.579 38.000 -0.001 0.000 1.054 24 I HN -0.008 nan 8.210 nan 0.000 0.407 25 T N 0.632 115.195 114.554 0.015 0.000 2.653 25 T HA -0.283 4.064 4.350 -0.006 0.000 0.268 25 T C 1.625 176.338 174.700 0.022 0.000 1.035 25 T CA 2.196 64.306 62.100 0.017 0.000 1.154 25 T CB -0.476 68.400 68.868 0.015 0.000 0.862 25 T HN 0.368 nan 8.240 nan 0.000 0.441 26 D N 0.593 121.006 120.400 0.021 0.000 2.116 26 D HA -0.114 4.522 4.640 -0.006 0.000 0.193 26 D C 2.061 178.382 176.300 0.035 0.000 0.998 26 D CA 1.109 55.121 54.000 0.020 0.000 0.836 26 D CB -0.380 40.431 40.800 0.017 0.000 0.951 26 D HN 0.209 nan 8.370 nan 0.000 0.449 27 V N 0.736 120.687 119.914 0.062 0.000 2.343 27 V HA -0.219 3.897 4.120 -0.006 0.000 0.247 27 V C 2.457 178.647 176.094 0.159 0.000 1.051 27 V CA 1.130 63.513 62.300 0.138 0.000 1.036 27 V CB -0.433 31.466 31.823 0.127 0.000 0.654 27 V HN 0.345 nan 8.190 nan 0.000 0.451 28 I N -0.331 120.290 120.570 0.086 0.000 2.226 28 I HA -0.231 3.936 4.170 -0.006 0.000 0.245 28 I C 2.349 178.503 176.117 0.061 0.000 1.100 28 I CA 1.897 63.239 61.300 0.071 0.000 1.374 28 I CB -0.952 37.070 38.000 0.035 0.000 1.057 28 I HN 0.274 nan 8.210 nan 0.000 0.413 29 I N 0.366 120.958 120.570 0.037 0.000 2.179 29 I HA -0.286 3.880 4.170 -0.006 0.000 0.242 29 I C 2.833 178.948 176.117 -0.003 0.000 1.088 29 I CA 1.261 62.570 61.300 0.016 0.000 1.357 29 I CB -0.357 37.647 38.000 0.006 0.000 1.051 29 I HN 0.164 nan 8.210 nan 0.000 0.409 30 R N -0.377 120.105 120.500 -0.029 0.000 2.081 30 R HA -0.154 4.183 4.340 -0.006 0.000 0.235 30 R C 2.352 178.547 176.300 -0.174 0.000 1.131 30 R CA 1.273 57.299 56.100 -0.124 0.000 0.960 30 R CB -0.364 29.813 30.300 -0.205 0.000 0.856 30 R HN 0.498 nan 8.270 nan 0.000 0.436 31 H N -0.331 118.738 119.070 -0.002 0.000 2.415 31 H HA 0.078 4.631 4.556 -0.006 0.000 0.297 31 H C 1.802 177.128 175.328 -0.002 0.000 1.048 31 H CA 0.954 57.000 56.048 -0.002 0.000 1.365 31 H CB 0.388 30.148 29.762 -0.003 0.000 1.421 31 H HN 0.142 nan 8.280 nan 0.000 0.533 32 L N 0.240 121.529 121.223 0.110 0.000 2.693 32 L HA 0.092 4.428 4.340 -0.006 0.000 0.235 32 L C -0.234 176.656 176.870 0.033 0.000 1.127 32 L CA -0.075 54.802 54.840 0.062 0.000 0.914 32 L CB -0.033 42.057 42.059 0.052 0.000 1.193 32 L HN 0.127 nan 8.230 nan 0.000 0.502 33 N N -0.038 118.675 118.700 0.022 0.000 2.738 33 N HA -0.163 4.574 4.740 -0.006 0.000 0.249 33 N C -0.283 175.233 175.510 0.011 0.000 1.047 33 N CA 0.653 53.708 53.050 0.008 0.000 0.707 33 N CB -1.338 37.152 38.487 0.005 0.000 0.937 33 N HN 0.207 nan 8.380 nan 0.000 0.545 34 S N -0.194 115.516 115.700 0.016 0.000 2.693 34 S HA 0.483 4.950 4.470 -0.006 0.000 0.276 34 S C 0.625 175.232 174.600 0.012 0.000 1.192 34 S CA -0.832 57.377 58.200 0.016 0.000 0.994 34 S CB 1.620 64.833 63.200 0.021 0.000 1.012 34 S HN 0.168 nan 8.310 nan 0.000 0.550 35 K N 1.098 121.505 120.400 0.012 0.000 2.098 35 K HA 0.226 4.542 4.320 -0.006 0.000 0.258 35 K C 0.918 177.526 176.600 0.013 0.000 0.973 35 K CA -0.686 55.607 56.287 0.010 0.000 0.898 35 K CB 0.724 33.229 32.500 0.009 0.000 1.057 35 K HN 0.582 nan 8.250 nan 0.000 0.447 36 D N 1.044 121.450 120.400 0.011 0.000 2.144 36 D HA -0.159 4.477 4.640 -0.006 0.000 0.199 36 D C 1.355 177.664 176.300 0.016 0.000 0.984 36 D CA 1.762 55.770 54.000 0.013 0.000 0.834 36 D CB 0.304 41.111 40.800 0.011 0.000 0.955 36 D HN 0.559 nan 8.370 nan 0.000 0.465 37 S N -0.418 115.290 115.700 0.014 0.000 2.423 37 S HA -0.069 4.398 4.470 -0.006 0.000 0.231 37 S C 2.032 176.643 174.600 0.019 0.000 1.014 37 S CA 0.951 59.160 58.200 0.015 0.000 0.965 37 S CB -0.178 63.028 63.200 0.011 0.000 0.785 37 S HN 0.079 nan 8.310 nan 0.000 0.495 38 S N 1.215 116.927 115.700 0.020 0.000 2.561 38 S HA 0.327 4.794 4.470 -0.006 0.000 0.225 38 S C 0.549 175.170 174.600 0.035 0.000 0.977 38 S CA 0.116 58.330 58.200 0.024 0.000 0.926 38 S CB -0.391 62.821 63.200 0.021 0.000 0.769 38 S HN 0.530 nan 8.310 nan 0.000 0.533 39 I N 2.492 123.083 120.570 0.035 0.000 2.353 39 I HA 0.300 4.466 4.170 -0.006 0.000 0.293 39 I C -0.046 176.106 176.117 0.058 0.000 0.992 39 I CA -0.394 60.932 61.300 0.043 0.000 1.268 39 I CB 1.443 39.460 38.000 0.028 0.000 1.387 39 I HN 0.062 nan 8.210 nan 0.000 0.478 40 S N 6.822 122.579 115.700 0.096 0.000 2.536 40 S HA 0.820 5.287 4.470 -0.006 0.000 0.287 40 S C -0.836 173.833 174.600 0.114 0.000 1.101 40 S CA -0.792 57.496 58.200 0.147 0.000 0.950 40 S CB 2.143 65.484 63.200 0.233 0.000 1.056 40 S HN 0.474 nan 8.310 nan 0.000 0.481 41 I N 1.355 121.967 120.570 0.071 0.000 2.569 41 I HA 0.664 4.831 4.170 -0.006 0.000 0.290 41 I C -0.269 175.860 176.117 0.021 0.000 1.088 41 I CA -0.969 60.307 61.300 -0.040 0.000 1.047 41 I CB 2.080 40.061 38.000 -0.031 0.000 1.237 41 I HN 0.914 nan 8.210 nan 0.000 0.421 42 A N 6.758 129.563 122.820 -0.025 0.000 2.340 42 A HA 0.845 5.162 4.320 -0.006 0.000 0.331 42 A C -1.210 176.380 177.584 0.010 0.000 1.140 42 A CA -0.532 51.536 52.037 0.053 0.000 0.801 42 A CB 1.798 20.881 19.000 0.138 0.000 1.234 42 A HN 0.621 nan 8.150 nan 0.000 0.469 43 L N 2.438 123.679 121.223 0.030 0.000 2.415 43 L HA 0.396 4.732 4.340 -0.006 0.000 0.268 43 L C -1.042 175.852 176.870 0.040 0.000 0.984 43 L CA -0.063 54.794 54.840 0.028 0.000 0.853 43 L CB 1.151 43.227 42.059 0.028 0.000 1.215 43 L HN 0.872 nan 8.230 nan 0.000 0.419 44 Q N 4.547 124.373 119.800 0.044 0.000 2.307 44 Q HA 0.435 4.771 4.340 -0.006 0.000 0.262 44 Q C -0.943 175.100 176.000 0.072 0.000 0.961 44 Q CA -0.555 55.278 55.803 0.050 0.000 0.882 44 Q CB 2.614 31.374 28.738 0.037 0.000 1.264 44 Q HN 0.566 nan 8.270 nan 0.000 0.446 45 Q N 2.150 121.999 119.800 0.081 0.000 2.278 45 Q HA 0.409 4.745 4.340 -0.006 0.000 0.257 45 Q C -0.799 175.285 176.000 0.139 0.000 0.928 45 Q CA -0.550 55.322 55.803 0.115 0.000 0.932 45 Q CB 1.218 30.020 28.738 0.105 0.000 1.221 45 Q HN 0.454 nan 8.270 nan 0.000 0.434 46 I N 2.697 123.390 120.570 0.206 0.000 2.359 46 I HA 0.067 4.233 4.170 -0.006 0.000 0.294 46 I C 0.197 176.525 176.117 0.353 0.000 0.987 46 I CA -0.557 60.889 61.300 0.244 0.000 1.225 46 I CB 1.237 39.404 38.000 0.277 0.000 1.366 46 I HN 0.355 nan 8.210 nan 0.000 0.466 47 Q N 6.828 126.784 119.800 0.260 0.000 2.386 47 Q HA 0.050 4.387 4.340 -0.006 0.000 0.282 47 Q C -1.498 174.687 176.000 0.308 0.000 1.050 47 Q CA -1.340 54.599 55.803 0.227 0.000 0.918 47 Q CB 0.057 28.876 28.738 0.134 0.000 1.266 47 Q HN 0.344 nan 8.270 nan 0.000 0.423 48 P HA -0.211 nan 4.420 nan 0.000 0.218 48 P C 0.093 177.371 177.300 -0.036 0.000 1.152 48 P CA 1.670 64.683 63.100 -0.145 0.000 0.857 48 P CB 0.287 31.876 31.700 -0.185 0.000 0.787 49 E N -1.834 118.408 120.200 0.070 0.000 2.463 49 E HA 0.138 4.485 4.350 -0.006 0.000 0.193 49 E C 0.432 177.133 176.600 0.168 0.000 1.041 49 E CA 0.022 56.475 56.400 0.088 0.000 0.879 49 E CB 0.060 29.785 29.700 0.041 0.000 0.997 49 E HN 0.123 nan 8.360 nan 0.000 0.478 50 S N 0.378 116.233 115.700 0.260 0.000 2.588 50 S HA 0.064 4.531 4.470 -0.006 0.000 0.245 50 S C 0.406 175.173 174.600 0.278 0.000 1.021 50 S CA -0.657 57.678 58.200 0.225 0.000 1.006 50 S CB -0.068 63.228 63.200 0.160 0.000 0.830 50 S HN 0.441 nan 8.310 nan 0.000 0.468 51 W N 1.942 123.358 121.300 0.193 0.000 2.518 51 W HA -0.082 4.575 4.660 -0.004 0.000 0.273 51 W C 1.838 178.448 176.519 0.152 0.000 1.247 51 W CA 0.832 58.265 57.345 0.147 0.000 1.288 51 W CB 0.034 29.596 29.460 0.169 0.000 1.107 51 W HN 0.431 nan 8.180 nan 0.000 0.586 52 Q N 1.316 121.246 119.800 0.215 0.000 2.152 52 Q HA -0.198 4.139 4.340 -0.006 0.000 0.206 52 Q C 2.185 178.243 176.000 0.097 0.000 0.985 52 Q CA 2.893 58.790 55.803 0.157 0.000 0.863 52 Q CB -0.744 28.062 28.738 0.114 0.000 0.904 52 Q HN 0.154 nan 8.270 nan 0.000 0.422 53 A N -0.062 122.767 122.820 0.015 0.000 1.930 53 A HA -0.114 4.203 4.320 -0.006 0.000 0.217 53 A C 1.856 179.359 177.584 -0.134 0.000 1.175 53 A CA 1.416 53.432 52.037 -0.034 0.000 0.627 53 A CB -0.527 18.453 19.000 -0.034 0.000 0.815 53 A HN 0.454 nan 8.150 nan 0.000 0.443 54 I N -1.303 119.070 120.570 -0.328 0.000 2.286 54 I HA -0.193 3.974 4.170 -0.006 0.000 0.245 54 I C 2.403 178.314 176.117 -0.343 0.000 1.104 54 I CA 0.675 61.660 61.300 -0.524 0.000 1.397 54 I CB -1.536 35.722 38.000 -1.236 0.000 1.072 54 I HN 0.755 nan 8.210 nan 0.000 0.417 55 W N 3.103 124.168 121.300 -0.391 0.000 2.358 55 W HA -0.209 4.449 4.660 -0.003 0.000 0.303 55 W C 1.709 178.189 176.519 -0.065 0.000 1.208 55 W CA 1.527 58.808 57.345 -0.107 0.000 1.274 55 W CB -0.261 29.250 29.460 0.086 0.000 1.138 55 W HN 0.206 nan 8.180 nan 0.000 0.515 56 D N 0.317 120.782 120.400 0.109 0.000 2.183 56 D HA -0.060 4.576 4.640 -0.006 0.000 0.203 56 D C 2.242 178.492 176.300 -0.084 0.000 0.969 56 D CA 1.670 55.692 54.000 0.038 0.000 0.842 56 D CB -0.478 40.386 40.800 0.106 0.000 0.957 56 D HN 0.220 nan 8.370 nan 0.000 0.484 57 A N 0.542 123.297 122.820 -0.109 0.000 1.956 57 A HA -0.016 4.300 4.320 -0.006 0.000 0.212 57 A C 1.947 179.441 177.584 -0.150 0.000 1.188 57 A CA 0.671 52.639 52.037 -0.116 0.000 0.675 57 A CB 0.266 19.206 19.000 -0.101 0.000 0.845 57 A HN -0.054 nan 8.150 nan 0.000 0.455 58 E N -0.475 119.607 120.200 -0.196 0.000 2.256 58 E HA 0.180 4.527 4.350 -0.006 0.000 0.198 58 E C 1.878 178.334 176.600 -0.240 0.000 0.908 58 E CA 0.477 56.762 56.400 -0.190 0.000 0.915 58 E CB -0.115 29.479 29.700 -0.177 0.000 0.890 58 E HN 0.625 nan 8.360 nan 0.000 0.484 59 I N 1.449 121.808 120.570 -0.352 0.000 2.260 59 I HA -0.057 4.110 4.170 -0.006 0.000 0.237 59 I C 2.581 178.302 176.117 -0.659 0.000 1.075 59 I CA 0.873 61.872 61.300 -0.501 0.000 1.376 59 I CB -0.491 37.146 38.000 -0.606 0.000 1.107 59 I HN -0.054 nan 8.210 nan 0.000 0.420 60 A N 1.760 124.015 122.820 -0.943 0.000 1.859 60 A HA -0.172 4.145 4.320 -0.006 0.000 0.217 60 A C 0.157 177.542 177.584 -0.331 0.000 1.198 60 A CA 2.199 53.823 52.037 -0.687 0.000 0.629 60 A CB -2.204 16.486 19.000 -0.516 0.000 0.830 60 A HN 0.274 nan 8.150 nan 0.000 0.446 61 P HA -0.171 nan 4.420 nan 0.000 0.217 61 P C 0.700 177.916 177.300 -0.139 0.000 1.148 61 P CA 1.591 64.598 63.100 -0.155 0.000 0.834 61 P CB -0.081 31.539 31.700 -0.133 0.000 0.783 62 Q N -2.697 117.000 119.800 -0.171 0.000 2.157 62 Q HA 0.256 4.592 4.340 -0.006 0.000 0.229 62 Q C 1.380 177.295 176.000 -0.143 0.000 0.827 62 Q CA -0.395 55.328 55.803 -0.133 0.000 1.055 62 Q CB -0.095 28.571 28.738 -0.120 0.000 1.157 62 Q HN 0.050 nan 8.270 nan 0.000 0.482 63 M N 1.388 120.882 119.600 -0.177 0.000 2.124 63 M HA -0.282 4.195 4.480 -0.006 0.000 0.253 63 M C 1.498 177.736 176.300 -0.104 0.000 1.077 63 M CA 2.034 57.233 55.300 -0.168 0.000 1.085 63 M CB 0.053 32.561 32.600 -0.154 0.000 1.320 63 M HN 0.113 nan 8.290 nan 0.000 0.404 64 E N -0.728 119.425 120.200 -0.078 0.000 2.112 64 E HA 0.144 4.490 4.350 -0.006 0.000 0.190 64 E C 1.851 178.419 176.600 -0.053 0.000 0.979 64 E CA 1.324 57.691 56.400 -0.054 0.000 0.814 64 E CB -0.370 29.306 29.700 -0.041 0.000 0.762 64 E HN 0.607 nan 8.360 nan 0.000 0.460 65 A N 0.301 123.086 122.820 -0.059 0.000 2.168 65 A HA 0.033 4.350 4.320 -0.006 0.000 0.215 65 A C 0.714 178.265 177.584 -0.056 0.000 1.152 65 A CA 0.054 52.059 52.037 -0.052 0.000 0.716 65 A CB -0.479 18.490 19.000 -0.052 0.000 0.794 65 A HN 0.160 nan 8.150 nan 0.000 0.465 66 L N 1.036 122.218 121.223 -0.068 0.000 2.584 66 L HA -0.030 4.307 4.340 -0.006 0.000 0.272 66 L C 1.558 178.396 176.870 -0.054 0.000 1.195 66 L CA -0.077 54.722 54.840 -0.068 0.000 0.920 66 L CB 0.400 42.408 42.059 -0.086 0.000 1.173 66 L HN 0.597 nan 8.230 nan 0.000 0.489 67 I N 0.237 120.777 120.570 -0.050 0.000 3.176 67 I HA -0.009 4.158 4.170 -0.006 0.000 0.275 67 I C 0.748 176.839 176.117 -0.045 0.000 1.298 67 I CA 0.923 62.195 61.300 -0.046 0.000 1.445 67 I CB -0.196 37.773 38.000 -0.051 0.000 1.075 67 I HN 0.553 nan 8.210 nan 0.000 0.482 68 K N 2.280 122.653 120.400 -0.045 0.000 2.762 68 K HA 0.317 4.633 4.320 -0.006 0.000 0.272 68 K C -0.918 175.656 176.600 -0.044 0.000 1.093 68 K CA -0.520 55.744 56.287 -0.038 0.000 1.048 68 K CB 1.185 33.666 32.500 -0.031 0.000 1.304 68 K HN 0.055 nan 8.250 nan 0.000 0.511 69 K N 3.466 123.837 120.400 -0.048 0.000 2.414 69 K HA 0.138 4.455 4.320 -0.006 0.000 0.272 69 K C -2.039 174.517 176.600 -0.074 0.000 0.993 69 K CA -1.191 55.058 56.287 -0.064 0.000 0.964 69 K CB 0.352 32.822 32.500 -0.050 0.000 0.925 69 K HN 0.423 nan 8.250 nan 0.000 0.487 70 P HA -0.008 nan 4.420 nan 0.000 0.271 70 P C 0.285 177.457 177.300 -0.214 0.000 1.218 70 P CA -0.210 62.742 63.100 -0.247 0.000 0.780 70 P CB 1.133 32.563 31.700 -0.449 0.000 0.901 71 G N 2.801 111.514 108.800 -0.145 0.000 2.464 71 G HA2 -0.135 3.822 3.960 -0.006 0.000 0.214 71 G HA3 -0.135 3.822 3.960 -0.006 0.000 0.214 71 G C 0.543 175.434 174.900 -0.015 0.000 1.218 71 G CA 0.462 45.552 45.100 -0.017 0.000 0.794 71 G HN 0.686 nan 8.290 nan 0.000 0.542 72 Y N 0.254 120.608 120.300 0.089 0.000 2.139 72 Y HA 0.505 5.051 4.550 -0.006 0.000 0.368 72 Y C 0.335 176.270 175.900 0.059 0.000 1.260 72 Y CA -0.550 57.577 58.100 0.044 0.000 1.696 72 Y CB -0.012 38.449 38.460 0.001 0.000 1.439 72 Y HN 0.148 nan 8.280 nan 0.000 0.707 73 S N 0.901 116.665 115.700 0.107 0.000 2.584 73 S HA 0.485 4.952 4.470 -0.006 0.000 0.280 73 S C -1.022 173.355 174.600 -0.372 0.000 1.162 73 S CA -0.926 57.181 58.200 -0.155 0.000 0.951 73 S CB 0.142 63.363 63.200 0.036 0.000 1.108 73 S HN 0.866 nan 8.310 nan 0.000 0.464 74 M N 3.779 122.799 119.600 -0.966 0.000 2.720 74 M HA 0.485 4.962 4.480 -0.006 0.000 0.250 74 M C -0.905 175.110 176.300 -0.475 0.000 1.280 74 M CA -0.615 54.270 55.300 -0.692 0.000 0.579 74 M CB 0.544 32.734 32.600 -0.684 0.000 1.469 74 M HN 0.403 nan 8.290 nan 0.000 0.416 75 N N 2.428 121.049 118.700 -0.131 0.000 2.476 75 N HA 0.555 5.291 4.740 -0.006 0.000 0.257 75 N C 0.143 175.671 175.510 0.029 0.000 0.970 75 N CA 0.602 53.693 53.050 0.068 0.000 0.938 75 N CB 1.718 40.321 38.487 0.192 0.000 1.144 75 N HN 0.772 nan 8.380 nan 0.000 0.500 76 A N 0.000 122.837 122.820 0.029 0.000 2.254 76 A HA 0.000 4.317 4.320 -0.006 0.000 0.244 76 A CA 0.000 52.049 52.037 0.020 0.000 0.836 76 A CB 0.000 19.021 19.000 0.035 0.000 0.831 76 A HN 0.000 nan 8.150 nan 0.000 0.486