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 2rcf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIMQVEKTL VSTNRIADMG HKPLLVVWEK PGAPRQVAVD AIGCIPGDWV DATA SEQUENCE LCVGSSAARE AAGSKSYPSD LTIIGIIDQW N 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 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 K N 1.485 121.907 120.400 0.036 0.000 2.207 2 K HA 0.751 5.071 4.320 -0.001 0.000 0.255 2 K C -1.136 175.508 176.600 0.073 0.000 0.941 2 K CA -0.423 55.895 56.287 0.052 0.000 0.825 2 K CB 1.572 34.109 32.500 0.061 0.000 1.119 2 K HN 0.699 nan 8.250 nan 0.000 0.430 3 I N 3.822 124.445 120.570 0.089 0.000 2.312 3 I HA 0.295 4.464 4.170 -0.001 0.000 0.291 3 I C 0.229 176.503 176.117 0.261 0.000 1.031 3 I CA 0.016 61.404 61.300 0.147 0.000 1.293 3 I CB 0.424 38.469 38.000 0.075 0.000 1.403 3 I HN 0.268 nan 8.210 nan 0.000 0.484 4 M N 5.317 125.102 119.600 0.309 0.000 2.631 4 M HA 0.445 4.925 4.480 -0.001 0.000 0.288 4 M C -0.898 175.489 176.300 0.144 0.000 1.260 4 M CA -0.728 54.737 55.300 0.276 0.000 0.842 4 M CB 2.528 35.220 32.600 0.154 0.000 1.743 4 M HN 0.453 nan 8.290 nan 0.000 0.461 5 Q N 1.178 120.897 119.800 -0.135 0.000 2.312 5 Q HA 0.560 4.899 4.340 -0.001 0.000 0.263 5 Q C -1.468 174.414 176.000 -0.197 0.000 0.995 5 Q CA -0.672 54.815 55.803 -0.527 0.000 0.853 5 Q CB 2.320 30.376 28.738 -1.135 0.000 1.300 5 Q HN 0.611 nan 8.270 nan 0.000 0.448 6 V N 4.160 123.935 119.914 -0.231 0.000 2.470 6 V HA -0.027 4.092 4.120 -0.001 0.000 0.276 6 V C 1.028 176.994 176.094 -0.214 0.000 1.040 6 V CA 0.506 62.688 62.300 -0.197 0.000 1.008 6 V CB 1.110 32.849 31.823 -0.141 0.000 0.990 6 V HN 0.935 nan 8.190 nan 0.000 0.477 7 E N 4.939 124.931 120.200 -0.347 0.000 2.079 7 E HA 0.075 4.424 4.350 -0.001 0.000 0.191 7 E C 0.572 177.034 176.600 -0.231 0.000 0.961 7 E CA 0.630 56.818 56.400 -0.354 0.000 0.823 7 E CB 0.473 29.667 29.700 -0.843 0.000 0.789 7 E HN 0.814 nan 8.360 nan 0.000 0.459 8 K N -1.016 119.239 120.400 -0.241 0.000 2.617 8 K HA 0.290 4.610 4.320 -0.001 0.000 0.293 8 K C -1.224 175.294 176.600 -0.136 0.000 1.034 8 K CA -0.790 55.401 56.287 -0.159 0.000 0.884 8 K CB 1.218 33.627 32.500 -0.151 0.000 1.541 8 K HN -0.234 nan 8.250 nan 0.000 0.409 9 T N 1.756 116.254 114.554 -0.094 0.000 2.907 9 T HA 0.159 4.508 4.350 -0.001 0.000 0.298 9 T C -0.363 174.293 174.700 -0.074 0.000 1.017 9 T CA -0.634 61.423 62.100 -0.073 0.000 1.118 9 T CB 0.354 69.193 68.868 -0.048 0.000 0.948 9 T HN 0.361 nan 8.240 nan 0.000 0.531 10 L N 5.135 126.320 121.223 -0.064 0.000 2.264 10 L HA 0.463 4.803 4.340 -0.001 0.000 0.289 10 L C -0.786 176.064 176.870 -0.033 0.000 1.044 10 L CA -0.489 54.317 54.840 -0.055 0.000 0.807 10 L CB 0.925 42.951 42.059 -0.055 0.000 1.192 10 L HN 0.379 nan 8.230 nan 0.000 0.425 11 V N 4.770 124.666 119.914 -0.029 0.000 2.364 11 V HA 0.312 4.431 4.120 -0.001 0.000 0.272 11 V C 0.461 176.547 176.094 -0.014 0.000 1.036 11 V CA -0.267 62.023 62.300 -0.017 0.000 0.880 11 V CB 1.210 33.023 31.823 -0.016 0.000 0.991 11 V HN 0.872 nan 8.190 nan 0.000 0.460 12 S N 2.886 118.582 115.700 -0.007 0.000 2.389 12 S HA 0.226 4.695 4.470 -0.001 0.000 0.201 12 S C 1.176 175.774 174.600 -0.003 0.000 1.422 12 S CA 0.025 58.220 58.200 -0.008 0.000 1.216 12 S CB 0.953 64.147 63.200 -0.010 0.000 1.130 12 S HN 0.984 nan 8.310 nan 0.000 0.465 13 T N 1.175 115.727 114.554 -0.003 0.000 2.777 13 T HA -0.036 4.314 4.350 -0.001 0.000 0.266 13 T C 0.901 175.598 174.700 -0.005 0.000 1.040 13 T CA 0.910 63.010 62.100 0.001 0.000 1.141 13 T CB -0.423 68.446 68.868 0.002 0.000 0.868 13 T HN 0.482 nan 8.240 nan 0.000 0.444 14 N N 3.056 121.751 118.700 -0.010 0.000 2.719 14 N HA 0.203 4.942 4.740 -0.001 0.000 0.243 14 N C -0.444 175.054 175.510 -0.021 0.000 1.104 14 N CA -0.583 52.458 53.050 -0.015 0.000 0.981 14 N CB -0.006 38.473 38.487 -0.014 0.000 1.290 14 N HN 0.715 nan 8.380 nan 0.000 0.513 15 R N 2.005 122.489 120.500 -0.027 0.000 2.867 15 R HA 0.532 4.872 4.340 -0.001 0.000 0.268 15 R C 0.375 176.644 176.300 -0.053 0.000 1.014 15 R CA -0.937 55.141 56.100 -0.037 0.000 0.946 15 R CB 0.811 31.091 30.300 -0.034 0.000 1.208 15 R HN 0.247 nan 8.270 nan 0.000 0.477 16 I N -0.439 120.090 120.570 -0.068 0.000 2.892 16 I HA 0.165 4.334 4.170 -0.001 0.000 0.287 16 I C 1.094 177.149 176.117 -0.103 0.000 1.205 16 I CA 0.089 61.340 61.300 -0.081 0.000 1.409 16 I CB 0.982 38.927 38.000 -0.092 0.000 1.367 16 I HN 0.888 nan 8.210 nan 0.000 0.597 17 A N 3.231 125.993 122.820 -0.096 0.000 2.015 17 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 17 A C 1.645 179.148 177.584 -0.134 0.000 1.163 17 A CA 1.435 53.410 52.037 -0.104 0.000 0.646 17 A CB -0.704 18.248 19.000 -0.080 0.000 0.806 17 A HN 0.921 nan 8.150 nan 0.000 0.448 18 D N -0.183 120.120 120.400 -0.161 0.000 2.309 18 D HA -0.105 4.534 4.640 -0.001 0.000 0.212 18 D C 1.730 177.808 176.300 -0.371 0.000 0.968 18 D CA 0.848 54.715 54.000 -0.221 0.000 0.882 18 D CB -0.293 40.366 40.800 -0.234 0.000 0.918 18 D HN 0.513 nan 8.370 nan 0.000 0.503 19 M N -0.218 119.182 119.600 -0.334 0.000 2.476 19 M HA 0.075 4.554 4.480 -0.001 0.000 0.262 19 M C 1.534 177.845 176.300 0.018 0.000 1.079 19 M CA 0.645 55.762 55.300 -0.305 0.000 1.104 19 M CB -0.319 32.200 32.600 -0.135 0.000 1.409 19 M HN 0.025 nan 8.290 nan 0.000 0.467 20 G N 1.010 109.766 108.800 -0.073 0.000 2.596 20 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.295 20 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.295 20 G C 0.194 174.980 174.900 -0.190 0.000 1.240 20 G CA 0.314 45.344 45.100 -0.116 0.000 0.985 20 G HN 0.600 nan 8.290 nan 0.000 0.555 21 H N 1.292 120.408 119.070 0.077 0.000 2.542 21 H HA 0.256 4.811 4.556 -0.000 0.000 0.283 21 H C 0.911 176.269 175.328 0.049 0.000 1.059 21 H CA 0.300 56.377 56.048 0.049 0.000 1.162 21 H CB 0.278 30.058 29.762 0.030 0.000 1.539 21 H HN 0.236 nan 8.280 nan 0.000 0.543 22 K N 2.587 123.086 120.400 0.164 0.000 2.489 22 K HA 0.071 4.390 4.320 -0.001 0.000 0.278 22 K C -2.276 174.373 176.600 0.081 0.000 1.000 22 K CA -1.127 55.218 56.287 0.097 0.000 1.012 22 K CB 0.124 32.663 32.500 0.064 0.000 0.903 22 K HN 0.142 nan 8.250 nan 0.000 0.485 23 P HA 0.162 nan 4.420 nan 0.000 0.275 23 P C -0.833 176.476 177.300 0.015 0.000 1.227 23 P CA -0.246 62.869 63.100 0.025 0.000 0.781 23 P CB 0.632 32.335 31.700 0.006 0.000 0.906 24 L N 2.962 124.191 121.223 0.010 0.000 2.317 24 L HA 0.534 4.873 4.340 -0.001 0.000 0.281 24 L C -0.072 176.780 176.870 -0.031 0.000 1.024 24 L CA -0.712 54.127 54.840 -0.002 0.000 0.810 24 L CB 1.047 43.110 42.059 0.007 0.000 1.240 24 L HN 0.174 nan 8.230 nan 0.000 0.427 25 L N 3.050 124.244 121.223 -0.047 0.000 2.381 25 L HA 0.527 4.866 4.340 -0.001 0.000 0.268 25 L C -0.535 176.268 176.870 -0.111 0.000 0.997 25 L CA -1.006 53.786 54.840 -0.080 0.000 0.818 25 L CB 2.603 44.615 42.059 -0.078 0.000 1.310 25 L HN 0.228 nan 8.230 nan 0.000 0.416 26 V N 3.625 123.440 119.914 -0.166 0.000 2.455 26 V HA 0.277 4.396 4.120 -0.001 0.000 0.273 26 V C 0.136 176.038 176.094 -0.321 0.000 1.045 26 V CA -0.374 61.782 62.300 -0.240 0.000 0.976 26 V CB 1.261 32.900 31.823 -0.307 0.000 0.993 26 V HN 0.515 nan 8.190 nan 0.000 0.475 27 V N 2.642 122.399 119.914 -0.261 0.000 2.914 27 V HA 0.938 5.057 4.120 -0.001 0.000 0.314 27 V C -1.258 174.780 176.094 -0.093 0.000 1.084 27 V CA -0.745 61.427 62.300 -0.213 0.000 0.963 27 V CB 2.201 33.983 31.823 -0.069 0.000 1.025 27 V HN 0.967 nan 8.190 nan 0.000 0.432 28 W N 0.479 121.744 121.300 -0.058 0.000 3.118 28 W HA 0.710 5.369 4.660 -0.002 0.000 0.328 28 W C 0.268 176.789 176.519 0.003 0.000 1.239 28 W CA -1.427 55.903 57.345 -0.025 0.000 1.176 28 W CB 0.903 30.347 29.460 -0.026 0.000 1.433 28 W HN 0.632 nan 8.180 nan 0.000 0.562 29 E N 0.858 121.223 120.200 0.275 0.000 2.204 29 E HA -0.115 4.234 4.350 -0.001 0.000 0.194 29 E C 0.103 176.828 176.600 0.209 0.000 0.989 29 E CA 1.419 57.949 56.400 0.217 0.000 0.824 29 E CB 0.300 30.083 29.700 0.138 0.000 0.756 29 E HN 0.477 nan 8.360 nan 0.000 0.477 30 K N -0.978 119.408 120.400 -0.023 0.000 2.615 30 K HA 0.370 4.689 4.320 -0.001 0.000 0.291 30 K C -3.228 172.806 176.600 -0.942 0.000 1.017 30 K CA -1.986 54.168 56.287 -0.222 0.000 0.882 30 K CB 1.051 33.528 32.500 -0.038 0.000 1.522 30 K HN -0.341 nan 8.250 nan 0.000 0.412 31 P HA 0.047 nan 4.420 nan 0.000 0.264 31 P C 0.536 177.237 177.300 -0.998 0.000 1.193 31 P CA 1.551 63.669 63.100 -1.636 0.000 0.763 31 P CB 0.649 31.919 31.700 -0.717 0.000 0.810 32 G N 1.697 109.879 108.800 -1.029 0.000 2.258 32 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.233 32 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.233 32 G C 0.469 175.280 174.900 -0.149 0.000 1.006 32 G CA 0.025 44.918 45.100 -0.344 0.000 0.620 32 G HN 0.842 nan 8.290 nan 0.000 0.511 33 A N 1.046 123.755 122.820 -0.184 0.000 2.313 33 A HA 0.690 5.009 4.320 -0.001 0.000 0.261 33 A C -1.663 176.034 177.584 0.189 0.000 1.090 33 A CA -0.569 51.476 52.037 0.014 0.000 0.807 33 A CB -0.080 18.926 19.000 0.011 0.000 1.055 33 A HN 0.203 nan 8.150 nan 0.000 0.492 34 P HA 0.069 nan 4.420 nan 0.000 0.262 34 P C -0.425 177.000 177.300 0.208 0.000 1.182 34 P CA 0.485 63.677 63.100 0.155 0.000 0.761 34 P CB 0.273 32.030 31.700 0.095 0.000 0.795 35 R N 2.874 123.478 120.500 0.173 0.000 2.543 35 R HA 0.236 4.575 4.340 -0.001 0.000 0.277 35 R C 0.537 176.855 176.300 0.029 0.000 1.074 35 R CA 0.030 56.173 56.100 0.072 0.000 1.076 35 R CB 0.425 30.699 30.300 -0.043 0.000 0.993 35 R HN 0.559 nan 8.270 nan 0.000 0.459 36 Q N 0.594 120.394 119.800 -0.001 0.000 2.552 36 Q HA 0.563 4.902 4.340 -0.001 0.000 0.289 36 Q C -1.203 174.770 176.000 -0.045 0.000 1.097 36 Q CA -1.099 54.700 55.803 -0.007 0.000 0.812 36 Q CB 2.702 31.453 28.738 0.021 0.000 1.460 36 Q HN 0.253 nan 8.270 nan 0.000 0.452 37 V N 0.399 120.296 119.914 -0.029 0.000 2.540 37 V HA 0.823 4.943 4.120 -0.001 0.000 0.302 37 V C -0.997 175.090 176.094 -0.013 0.000 1.035 37 V CA -0.650 61.629 62.300 -0.035 0.000 0.873 37 V CB 1.477 33.282 31.823 -0.029 0.000 0.992 37 V HN 0.820 nan 8.190 nan 0.000 0.428 38 A N 3.329 126.137 122.820 -0.019 0.000 2.401 38 A HA 0.846 5.166 4.320 -0.001 0.000 0.310 38 A C -0.534 177.046 177.584 -0.006 0.000 1.075 38 A CA -0.622 51.411 52.037 -0.006 0.000 0.746 38 A CB 1.973 20.966 19.000 -0.012 0.000 1.277 38 A HN 1.434 nan 8.150 nan 0.000 0.425 39 V N 0.902 120.816 119.914 0.001 0.000 2.614 39 V HA 0.401 4.520 4.120 -0.001 0.000 0.291 39 V C -0.308 175.759 176.094 -0.045 0.000 1.049 39 V CA -0.030 62.259 62.300 -0.019 0.000 1.038 39 V CB 1.125 32.913 31.823 -0.057 0.000 0.980 39 V HN 0.829 nan 8.190 nan 0.000 0.481 40 D N 4.917 125.293 120.400 -0.040 0.000 2.380 40 D HA 0.540 5.180 4.640 -0.001 0.000 0.230 40 D C 0.499 176.768 176.300 -0.052 0.000 1.154 40 D CA 0.305 54.282 54.000 -0.039 0.000 0.859 40 D CB 1.332 42.115 40.800 -0.029 0.000 1.045 40 D HN 0.836 nan 8.370 nan 0.000 0.495 41 A N 4.422 127.208 122.820 -0.056 0.000 2.465 41 A HA 0.183 4.502 4.320 -0.001 0.000 0.255 41 A C 1.178 178.739 177.584 -0.038 0.000 1.274 41 A CA -0.141 51.859 52.037 -0.063 0.000 0.920 41 A CB -0.034 18.916 19.000 -0.082 0.000 1.033 41 A HN 0.607 nan 8.150 nan 0.000 0.516 42 I N -1.672 118.883 120.570 -0.026 0.000 3.873 42 I HA 0.274 4.443 4.170 -0.001 0.000 0.284 42 I C 1.087 177.198 176.117 -0.010 0.000 1.186 42 I CA 1.494 62.785 61.300 -0.014 0.000 1.362 42 I CB -0.416 37.581 38.000 -0.006 0.000 1.432 42 I HN 0.440 nan 8.210 nan 0.000 0.454 43 G N 2.206 110.999 108.800 -0.011 0.000 2.599 43 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.440 43 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.440 43 G C -0.605 174.291 174.900 -0.006 0.000 1.018 43 G CA -0.563 44.532 45.100 -0.009 0.000 1.311 43 G HN 0.232 nan 8.290 nan 0.000 0.604 44 C N 1.753 121.045 119.300 -0.012 0.000 2.595 44 C HA 0.935 5.394 4.460 -0.001 0.000 0.338 44 C C 0.800 175.778 174.990 -0.020 0.000 1.219 44 C CA -0.638 58.372 59.018 -0.013 0.000 1.811 44 C CB 1.212 28.940 27.740 -0.020 0.000 2.313 44 C HN 0.981 nan 8.230 nan 0.000 0.499 45 I N -1.199 119.359 120.570 -0.020 0.000 2.892 45 I HA 0.597 4.766 4.170 -0.001 0.000 0.306 45 I C -2.991 173.100 176.117 -0.043 0.000 1.078 45 I CA -2.647 58.637 61.300 -0.025 0.000 1.032 45 I CB 1.326 39.320 38.000 -0.010 0.000 1.229 45 I HN 0.286 nan 8.210 nan 0.000 0.435 46 P HA 0.119 nan 4.420 nan 0.000 0.262 46 P C 0.731 177.997 177.300 -0.056 0.000 1.182 46 P CA 1.408 64.469 63.100 -0.065 0.000 0.761 46 P CB 0.543 32.213 31.700 -0.050 0.000 0.795 47 G N 2.183 110.924 108.800 -0.098 0.000 2.258 47 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.233 47 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.233 47 G C -0.027 174.766 174.900 -0.179 0.000 1.006 47 G CA -0.345 44.687 45.100 -0.113 0.000 0.620 47 G HN 0.504 nan 8.290 nan 0.000 0.511 48 D N 0.468 120.795 120.400 -0.123 0.000 2.455 48 D HA 0.344 4.983 4.640 -0.001 0.000 0.241 48 D C 0.216 176.412 176.300 -0.172 0.000 1.138 48 D CA 0.136 54.096 54.000 -0.066 0.000 0.877 48 D CB 0.294 41.085 40.800 -0.015 0.000 1.187 48 D HN 0.340 nan 8.370 nan 0.000 0.451 49 W N 2.186 123.497 121.300 0.018 0.000 2.322 49 W HA 0.381 5.040 4.660 -0.002 0.000 0.307 49 W C 0.046 176.564 176.519 -0.002 0.000 1.220 49 W CA -0.600 56.747 57.345 0.004 0.000 1.210 49 W CB 0.834 30.271 29.460 -0.038 0.000 1.223 49 W HN 0.063 nan 8.180 nan 0.000 0.511 50 V N 2.408 122.452 119.914 0.218 0.000 2.876 50 V HA 0.610 4.729 4.120 -0.001 0.000 0.312 50 V C -1.205 174.959 176.094 0.116 0.000 1.085 50 V CA -1.544 60.827 62.300 0.119 0.000 0.945 50 V CB 1.601 33.455 31.823 0.051 0.000 1.017 50 V HN 0.338 nan 8.190 nan 0.000 0.428 51 L N 3.694 124.961 121.223 0.073 0.000 2.265 51 L HA 0.715 5.054 4.340 -0.001 0.000 0.288 51 L C -0.317 176.576 176.870 0.039 0.000 1.058 51 L CA 0.362 55.234 54.840 0.054 0.000 0.809 51 L CB 0.366 42.446 42.059 0.035 0.000 1.179 51 L HN 0.973 nan 8.230 nan 0.000 0.429 52 C N 4.389 123.713 119.300 0.041 0.000 2.379 52 C HA 0.667 5.127 4.460 -0.001 0.000 0.323 52 C C -0.004 175.000 174.990 0.024 0.000 1.262 52 C CA -1.020 58.016 59.018 0.030 0.000 1.581 52 C CB 1.312 29.074 27.740 0.037 0.000 2.221 52 C HN 0.642 nan 8.230 nan 0.000 0.497 53 V N 3.596 123.519 119.914 0.015 0.000 2.581 53 V HA 0.898 5.017 4.120 -0.001 0.000 0.303 53 V C 0.467 176.569 176.094 0.015 0.000 1.041 53 V CA 0.494 62.802 62.300 0.013 0.000 0.907 53 V CB 1.822 33.649 31.823 0.007 0.000 0.994 53 V HN 1.087 nan 8.190 nan 0.000 0.442 54 G N 2.649 111.460 108.800 0.017 0.000 3.119 54 G HA2 0.577 4.536 3.960 -0.001 0.000 0.206 54 G HA3 0.577 4.536 3.960 -0.001 0.000 0.206 54 G C 0.162 175.073 174.900 0.019 0.000 1.313 54 G CA 0.237 45.348 45.100 0.020 0.000 1.010 54 G HN 1.509 nan 8.290 nan 0.000 0.578 55 S N -2.030 113.682 115.700 0.020 0.000 3.245 55 S HA -0.302 4.167 4.470 -0.001 0.000 0.631 55 S C 2.144 176.757 174.600 0.021 0.000 2.821 55 S CA 2.192 60.403 58.200 0.018 0.000 3.266 55 S CB -1.523 61.686 63.200 0.015 0.000 0.314 55 S HN 2.196 nan 8.310 nan 0.000 1.621 56 S N 1.130 116.841 115.700 0.019 0.000 2.423 56 S HA 0.155 4.624 4.470 -0.001 0.000 0.231 56 S C 2.080 176.693 174.600 0.022 0.000 1.014 56 S CA 1.545 59.758 58.200 0.022 0.000 0.965 56 S CB -0.962 62.248 63.200 0.017 0.000 0.785 56 S HN 1.670 nan 8.310 nan 0.000 0.495 57 A N 1.884 124.714 122.820 0.016 0.000 2.019 57 A HA 0.291 4.610 4.320 -0.001 0.000 0.219 57 A C 2.463 180.052 177.584 0.009 0.000 1.164 57 A CA 1.508 53.551 52.037 0.011 0.000 0.644 57 A CB -1.330 17.674 19.000 0.007 0.000 0.805 57 A HN 0.872 nan 8.150 nan 0.000 0.449 58 A N -0.008 122.821 122.820 0.015 0.000 1.972 58 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 58 A C 2.232 179.825 177.584 0.015 0.000 1.169 58 A CA 1.469 53.513 52.037 0.012 0.000 0.635 58 A CB -0.389 18.627 19.000 0.027 0.000 0.810 58 A HN 0.611 nan 8.150 nan 0.000 0.446 59 R N -0.819 119.707 120.500 0.044 0.000 2.064 59 R HA -0.110 4.229 4.340 -0.001 0.000 0.228 59 R C 2.314 178.636 176.300 0.037 0.000 1.144 59 R CA 1.512 57.663 56.100 0.086 0.000 0.932 59 R CB -0.464 29.891 30.300 0.092 0.000 0.833 59 R HN 0.691 nan 8.270 nan 0.000 0.429 60 E N 0.694 120.907 120.200 0.022 0.000 2.110 60 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 60 E C 1.927 178.509 176.600 -0.031 0.000 0.988 60 E CA 1.095 57.497 56.400 0.004 0.000 0.804 60 E CB -0.014 29.691 29.700 0.008 0.000 0.745 60 E HN 0.392 nan 8.360 nan 0.000 0.458 61 A N 0.785 123.582 122.820 -0.038 0.000 1.972 61 A HA -0.087 4.232 4.320 -0.001 0.000 0.219 61 A C 2.259 179.774 177.584 -0.114 0.000 1.169 61 A CA 1.595 53.598 52.037 -0.057 0.000 0.635 61 A CB -0.529 18.447 19.000 -0.041 0.000 0.810 61 A HN 0.369 nan 8.150 nan 0.000 0.446 62 A N -2.213 120.495 122.820 -0.187 0.000 2.208 62 A HA 0.416 4.736 4.320 -0.001 0.000 0.209 62 A C 1.628 178.960 177.584 -0.419 0.000 1.161 62 A CA 1.355 53.149 52.037 -0.404 0.000 0.782 62 A CB -0.544 18.026 19.000 -0.716 0.000 0.816 62 A HN 1.750 nan 8.150 nan 0.000 0.477 63 G N -2.523 106.161 108.800 -0.194 0.000 2.273 63 G HA2 0.090 4.049 3.960 -0.001 0.000 0.162 63 G HA3 0.090 4.049 3.960 -0.001 0.000 0.162 63 G C 0.030 174.930 174.900 -0.000 0.000 1.006 63 G CA 0.379 45.426 45.100 -0.089 0.000 0.704 63 G HN 1.439 nan 8.290 nan 0.000 0.487 64 S N -1.024 114.699 115.700 0.037 0.000 2.556 64 S HA 0.478 4.947 4.470 -0.001 0.000 0.280 64 S C 0.824 175.476 174.600 0.087 0.000 1.141 64 S CA 0.158 58.405 58.200 0.080 0.000 0.883 64 S CB 0.993 64.271 63.200 0.130 0.000 1.103 64 S HN 0.222 nan 8.310 nan 0.000 0.453 65 K N 1.481 121.915 120.400 0.056 0.000 2.281 65 K HA -0.002 4.317 4.320 -0.001 0.000 0.203 65 K C 1.112 177.746 176.600 0.057 0.000 1.046 65 K CA 1.362 57.678 56.287 0.049 0.000 0.938 65 K CB -0.085 32.433 32.500 0.030 0.000 0.737 65 K HN 0.413 nan 8.250 nan 0.000 0.458 66 S N -0.143 115.596 115.700 0.064 0.000 2.556 66 S HA 0.032 4.501 4.470 -0.001 0.000 0.216 66 S C -0.205 174.426 174.600 0.052 0.000 0.970 66 S CA -0.432 57.794 58.200 0.043 0.000 0.912 66 S CB -0.088 63.123 63.200 0.020 0.000 0.790 66 S HN 0.236 nan 8.310 nan 0.000 0.504 67 Y N 4.615 124.911 120.300 -0.008 0.000 2.442 67 Y HA 0.214 4.764 4.550 -0.001 0.000 0.330 67 Y C -2.356 173.538 175.900 -0.009 0.000 1.129 67 Y CA -2.247 55.848 58.100 -0.010 0.000 1.365 67 Y CB 0.620 39.075 38.460 -0.008 0.000 1.233 67 Y HN 0.032 nan 8.280 nan 0.000 0.529 68 P HA 0.049 nan 4.420 nan 0.000 0.244 68 P C -1.038 176.299 177.300 0.063 0.000 1.769 68 P CA 0.192 63.203 63.100 -0.148 0.000 1.102 68 P CB 0.329 31.875 31.700 -0.258 0.000 1.937 69 S N 2.078 117.910 115.700 0.220 0.000 2.548 69 S HA 0.425 4.895 4.470 -0.001 0.000 0.276 69 S C 0.017 174.680 174.600 0.105 0.000 1.129 69 S CA -0.623 57.700 58.200 0.204 0.000 0.931 69 S CB 1.135 64.499 63.200 0.274 0.000 1.068 69 S HN 0.274 nan 8.310 nan 0.000 0.480 70 D N 3.289 123.729 120.400 0.067 0.000 2.479 70 D HA 0.286 4.925 4.640 -0.001 0.000 0.218 70 D C -0.261 176.060 176.300 0.035 0.000 1.177 70 D CA -0.071 53.955 54.000 0.044 0.000 0.830 70 D CB 0.181 41.000 40.800 0.032 0.000 1.014 70 D HN 0.266 nan 8.370 nan 0.000 0.503 71 L N 0.372 121.617 121.223 0.037 0.000 2.661 71 L HA 0.456 4.795 4.340 -0.001 0.000 0.263 71 L C -1.646 175.233 176.870 0.014 0.000 0.956 71 L CA 0.191 55.045 54.840 0.024 0.000 0.918 71 L CB 2.138 44.210 42.059 0.022 0.000 1.280 71 L HN -0.101 nan 8.230 nan 0.000 0.416 72 T N 5.563 120.118 114.554 0.001 0.000 2.881 72 T HA 0.587 4.936 4.350 -0.001 0.000 0.290 72 T C -0.101 174.590 174.700 -0.016 0.000 1.000 72 T CA -0.332 61.756 62.100 -0.021 0.000 0.978 72 T CB 1.514 70.352 68.868 -0.049 0.000 0.997 72 T HN 0.381 nan 8.240 nan 0.000 0.443 73 I N 4.196 124.754 120.570 -0.020 0.000 2.505 73 I HA 0.188 4.357 4.170 -0.001 0.000 0.287 73 I C 1.291 177.398 176.117 -0.016 0.000 1.104 73 I CA 0.132 61.425 61.300 -0.011 0.000 1.387 73 I CB 0.444 38.437 38.000 -0.013 0.000 1.404 73 I HN 0.700 nan 8.210 nan 0.000 0.528 74 I N 2.548 123.115 120.570 -0.006 0.000 4.154 74 I HA 0.588 4.757 4.170 -0.001 0.000 0.334 74 I C 0.576 176.694 176.117 0.000 0.000 1.371 74 I CA -0.205 61.090 61.300 -0.009 0.000 1.110 74 I CB 0.518 38.513 38.000 -0.008 0.000 1.085 74 I HN 0.535 nan 8.210 nan 0.000 0.398 75 G N 1.461 110.267 108.800 0.010 0.000 2.579 75 G HA2 0.558 4.517 3.960 -0.001 0.000 0.292 75 G HA3 0.558 4.517 3.960 -0.001 0.000 0.292 75 G C -1.547 173.371 174.900 0.031 0.000 1.484 75 G CA -0.642 44.468 45.100 0.017 0.000 0.813 75 G HN 0.080 nan 8.290 nan 0.000 0.515 76 I N 1.184 121.775 120.570 0.035 0.000 2.353 76 I HA 0.355 4.524 4.170 -0.001 0.000 0.293 76 I C 0.012 176.164 176.117 0.058 0.000 0.992 76 I CA -0.669 60.664 61.300 0.054 0.000 1.268 76 I CB 1.661 39.691 38.000 0.051 0.000 1.387 76 I HN 0.225 nan 8.210 nan 0.000 0.478 77 I N 5.577 126.197 120.570 0.084 0.000 2.352 77 I HA 0.065 4.234 4.170 -0.001 0.000 0.290 77 I C -0.170 175.967 176.117 0.034 0.000 1.036 77 I CA -0.326 61.004 61.300 0.049 0.000 1.336 77 I CB 0.438 38.466 38.000 0.047 0.000 1.407 77 I HN 0.446 nan 8.210 nan 0.000 0.497 78 D N 7.819 128.223 120.400 0.007 0.000 2.402 78 D HA -0.013 4.626 4.640 -0.001 0.000 0.235 78 D C 1.246 177.489 176.300 -0.095 0.000 1.226 78 D CA -0.086 53.917 54.000 0.005 0.000 0.918 78 D CB 0.975 41.795 40.800 0.035 0.000 1.043 78 D HN 0.571 nan 8.370 nan 0.000 0.506 79 Q N 1.140 120.793 119.800 -0.244 0.000 2.297 79 Q HA -0.145 4.194 4.340 -0.001 0.000 0.204 79 Q C 0.037 175.652 176.000 -0.640 0.000 0.962 79 Q CA 0.670 56.132 55.803 -0.568 0.000 0.879 79 Q CB -0.127 28.077 28.738 -0.890 0.000 0.947 79 Q HN 0.477 nan 8.270 nan 0.000 0.462 80 W N 3.285 124.575 121.300 -0.017 0.000 2.024 80 W HA 0.417 5.076 4.660 -0.001 0.000 0.318 80 W C -0.373 176.141 176.519 -0.008 0.000 0.817 80 W CA -1.036 56.301 57.345 -0.014 0.000 1.745 80 W CB -0.308 29.152 29.460 -0.001 0.000 1.940 80 W HN 0.006 nan 8.180 nan 0.000 0.346 81 N N 0.000 118.760 118.700 0.100 0.000 0.000 81 N HA 0.000 4.739 4.740 -0.001 0.000 0.000 81 N CA 0.000 53.086 53.050 0.060 0.000 0.000 81 N CB 0.000 38.500 38.487 0.022 0.000 0.000 81 N HN 0.000 nan 8.380 nan 0.000 0.000