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 2fpf_1_B DATA FIRST_RESID 0 DATA SEQUENCE HEQTHRAIFR FVPRHEDELE LEVDDPLLVE LQAEDYWYEA YNMRTGARGV DATA SEQUENCE FPAYYAIEVT 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.345 175.328 0.028 0.000 0.993 0 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 0 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 1 E N 1.277 121.764 120.200 0.477 0.000 2.263 1 E HA 0.189 4.539 4.350 -0.000 0.000 0.264 1 E C -0.704 175.996 176.600 0.167 0.000 0.923 1 E CA -0.720 55.834 56.400 0.256 0.000 0.802 1 E CB 1.887 31.733 29.700 0.244 0.000 1.228 1 E HN 0.385 nan 8.360 nan 0.000 0.417 2 Q N 0.694 120.573 119.800 0.132 0.000 2.274 2 Q HA 0.022 4.362 4.340 -0.000 0.000 0.280 2 Q C 0.545 176.605 176.000 0.100 0.000 1.047 2 Q CA 0.586 56.460 55.803 0.119 0.000 0.907 2 Q CB 0.544 29.336 28.738 0.091 0.000 1.171 2 Q HN 0.688 nan 8.270 nan 0.000 0.381 3 T N 0.075 114.719 114.554 0.151 0.000 3.038 3 T HA 0.123 4.473 4.350 -0.000 0.000 0.244 3 T C 0.172 174.906 174.700 0.057 0.000 1.016 3 T CA 0.211 62.399 62.100 0.145 0.000 1.098 3 T CB 0.205 69.251 68.868 0.297 0.000 0.954 3 T HN 0.604 nan 8.240 nan 0.000 0.469 4 H N -0.027 119.079 119.070 0.059 0.000 2.949 4 H HA 0.840 5.396 4.556 -0.000 0.000 0.310 4 H C -0.794 174.560 175.328 0.043 0.000 1.405 4 H CA -1.133 54.957 56.048 0.070 0.000 1.253 4 H CB 1.329 31.177 29.762 0.143 0.000 1.932 4 H HN 0.151 nan 8.280 nan 0.000 0.602 5 R N 0.506 121.109 120.500 0.171 0.000 2.533 5 R HA 0.705 5.045 4.340 -0.000 0.000 0.288 5 R C -1.363 174.949 176.300 0.019 0.000 1.039 5 R CA -0.893 55.242 56.100 0.058 0.000 0.909 5 R CB 1.487 31.795 30.300 0.014 0.000 1.195 5 R HN 0.793 nan 8.270 nan 0.000 0.438 6 A N 4.706 127.505 122.820 -0.035 0.000 2.440 6 A HA 0.259 4.579 4.320 -0.000 0.000 0.251 6 A C 1.091 178.608 177.584 -0.112 0.000 1.089 6 A CA -0.367 51.620 52.037 -0.082 0.000 0.779 6 A CB -0.032 18.909 19.000 -0.099 0.000 1.022 6 A HN 0.872 nan 8.150 nan 0.000 0.492 7 I N -1.864 118.567 120.570 -0.233 0.000 4.187 7 I HA 0.452 4.622 4.170 -0.000 0.000 0.326 7 I C -0.725 175.133 176.117 -0.430 0.000 1.302 7 I CA -0.144 60.911 61.300 -0.407 0.000 1.196 7 I CB 0.243 37.843 38.000 -0.666 0.000 1.095 7 I HN 0.313 nan 8.210 nan 0.000 0.411 8 F N 1.522 121.414 119.950 -0.097 0.000 2.593 8 F HA 0.599 5.126 4.527 -0.000 0.000 0.320 8 F C 0.308 176.158 175.800 0.083 0.000 1.060 8 F CA -1.373 56.546 58.000 -0.135 0.000 0.940 8 F CB 1.051 39.714 39.000 -0.561 0.000 1.268 8 F HN -0.184 nan 8.300 nan 0.000 0.475 9 R N 1.327 122.030 120.500 0.338 0.000 2.340 9 R HA 0.465 4.805 4.340 -0.000 0.000 0.300 9 R C -1.796 174.800 176.300 0.493 0.000 1.069 9 R CA -0.049 56.232 56.100 0.302 0.000 0.984 9 R CB 0.316 30.720 30.300 0.173 0.000 1.003 9 R HN 0.535 nan 8.270 nan 0.000 0.459 10 F N 5.363 125.451 119.950 0.229 0.000 2.507 10 F HA 0.413 4.940 4.527 -0.000 0.000 0.328 10 F C -1.454 174.383 175.800 0.062 0.000 1.136 10 F CA -0.847 57.241 58.000 0.147 0.000 0.930 10 F CB 1.559 40.554 39.000 -0.010 0.000 1.166 10 F HN 0.202 nan 8.300 nan 0.000 0.436 11 V N 8.001 127.574 119.914 -0.568 0.000 2.357 11 V HA 0.406 4.526 4.120 -0.000 0.000 0.284 11 V C -2.047 173.590 176.094 -0.761 0.000 1.018 11 V CA -1.789 60.226 62.300 -0.474 0.000 0.841 11 V CB 1.262 32.946 31.823 -0.231 0.000 0.991 11 V HN 0.655 nan 8.190 nan 0.000 0.437 12 P HA 0.329 nan 4.420 nan 0.000 0.270 12 P C 0.306 177.446 177.300 -0.267 0.000 1.223 12 P CA -0.174 62.702 63.100 -0.373 0.000 0.785 12 P CB 0.798 32.440 31.700 -0.098 0.000 0.923 13 R N -0.207 120.141 120.500 -0.253 0.000 2.556 13 R HA 0.152 4.492 4.340 -0.000 0.000 0.276 13 R C -0.155 175.752 176.300 -0.657 0.000 0.931 13 R CA -0.030 55.792 56.100 -0.463 0.000 1.061 13 R CB 0.367 30.308 30.300 -0.599 0.000 1.432 13 R HN 0.675 nan 8.270 nan 0.000 0.547 14 H N -0.624 118.465 119.070 0.032 0.000 2.797 14 H HA 0.212 4.768 4.556 -0.000 0.000 0.372 14 H C 0.379 175.726 175.328 0.031 0.000 1.168 14 H CA -0.829 55.237 56.048 0.029 0.000 1.163 14 H CB 1.382 31.162 29.762 0.029 0.000 1.778 14 H HN -0.249 nan 8.280 nan 0.000 0.551 15 E N 1.140 121.417 120.200 0.128 0.000 2.097 15 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 15 E C 1.079 177.731 176.600 0.087 0.000 1.000 15 E CA 1.642 58.090 56.400 0.079 0.000 0.804 15 E CB -0.150 29.581 29.700 0.053 0.000 0.740 15 E HN 0.776 nan 8.360 nan 0.000 0.454 16 D N 0.684 121.137 120.400 0.087 0.000 2.355 16 D HA -0.064 4.576 4.640 -0.000 0.000 0.218 16 D C 0.145 176.531 176.300 0.145 0.000 1.004 16 D CA 0.091 54.135 54.000 0.074 0.000 0.880 16 D CB -0.239 40.560 40.800 -0.002 0.000 0.911 16 D HN 0.195 nan 8.370 nan 0.000 0.528 17 E N 0.217 120.550 120.200 0.223 0.000 2.366 17 E HA 0.310 4.660 4.350 -0.000 0.000 0.266 17 E C -0.527 176.272 176.600 0.332 0.000 1.051 17 E CA -0.830 55.800 56.400 0.384 0.000 0.884 17 E CB 1.637 31.656 29.700 0.533 0.000 1.006 17 E HN 0.058 nan 8.360 nan 0.000 0.417 18 L N 2.024 123.506 121.223 0.432 0.000 2.282 18 L HA 0.223 4.563 4.340 -0.000 0.000 0.288 18 L C -0.240 176.819 176.870 0.314 0.000 1.033 18 L CA -0.338 54.690 54.840 0.313 0.000 0.807 18 L CB 1.315 43.568 42.059 0.323 0.000 1.209 18 L HN 0.490 nan 8.230 nan 0.000 0.423 19 E N 4.564 124.858 120.200 0.157 0.000 2.373 19 E HA 0.436 4.786 4.350 -0.000 0.000 0.267 19 E C -1.540 175.115 176.600 0.092 0.000 1.032 19 E CA -0.045 56.416 56.400 0.101 0.000 0.889 19 E CB 0.605 30.320 29.700 0.025 0.000 0.984 19 E HN 0.708 nan 8.360 nan 0.000 0.425 20 L N 3.773 125.068 121.223 0.121 0.000 2.410 20 L HA 0.432 4.772 4.340 -0.000 0.000 0.270 20 L C -0.358 176.559 176.870 0.079 0.000 0.983 20 L CA -1.023 53.855 54.840 0.063 0.000 0.822 20 L CB 1.892 43.976 42.059 0.042 0.000 1.285 20 L HN 0.565 nan 8.230 nan 0.000 0.409 21 E N 1.711 121.930 120.200 0.033 0.000 2.227 21 E HA 0.420 4.770 4.350 -0.000 0.000 0.268 21 E C -0.639 175.980 176.600 0.031 0.000 0.990 21 E CA -0.806 55.616 56.400 0.036 0.000 0.856 21 E CB 2.769 32.477 29.700 0.013 0.000 1.159 21 E HN 0.153 nan 8.360 nan 0.000 0.401 22 V N 2.319 122.255 119.914 0.037 0.000 2.740 22 V HA -0.039 4.081 4.120 -0.000 0.000 0.303 22 V C 0.613 176.703 176.094 -0.005 0.000 1.054 22 V CA 0.473 62.783 62.300 0.017 0.000 1.106 22 V CB 0.125 31.963 31.823 0.025 0.000 0.957 22 V HN 0.732 nan 8.190 nan 0.000 0.486 23 D N 1.410 121.796 120.400 -0.024 0.000 3.068 23 D HA -0.139 4.501 4.640 -0.000 0.000 0.218 23 D C -0.012 176.278 176.300 -0.017 0.000 1.145 23 D CA 0.804 54.791 54.000 -0.022 0.000 0.896 23 D CB -0.590 40.202 40.800 -0.014 0.000 1.105 23 D HN 0.750 nan 8.370 nan 0.000 0.423 24 D N 0.971 121.356 120.400 -0.025 0.000 2.351 24 D HA 0.213 4.853 4.640 -0.000 0.000 0.251 24 D C -2.006 174.279 176.300 -0.024 0.000 1.137 24 D CA -1.028 52.954 54.000 -0.031 0.000 0.879 24 D CB 0.867 41.638 40.800 -0.050 0.000 1.181 24 D HN 0.054 nan 8.370 nan 0.000 0.448 25 P HA 0.158 nan 4.420 nan 0.000 0.276 25 P C -0.809 176.501 177.300 0.017 0.000 1.235 25 P CA -0.174 62.936 63.100 0.017 0.000 0.772 25 P CB 0.820 32.534 31.700 0.024 0.000 0.871 26 L N 3.327 124.593 121.223 0.072 0.000 2.381 26 L HA 0.494 4.834 4.340 -0.000 0.000 0.268 26 L C -0.195 176.778 176.870 0.171 0.000 0.997 26 L CA -1.210 53.689 54.840 0.098 0.000 0.818 26 L CB 2.232 44.354 42.059 0.105 0.000 1.310 26 L HN 0.203 nan 8.230 nan 0.000 0.416 27 L N 3.660 125.000 121.223 0.196 0.000 2.356 27 L HA 0.442 4.782 4.340 -0.000 0.000 0.264 27 L C -0.617 176.341 176.870 0.147 0.000 1.029 27 L CA -0.355 54.604 54.840 0.200 0.000 0.897 27 L CB 1.251 43.471 42.059 0.268 0.000 1.256 27 L HN 0.265 nan 8.230 nan 0.000 0.444 28 V N 5.582 125.534 119.914 0.063 0.000 2.479 28 V HA 0.125 4.245 4.120 -0.000 0.000 0.281 28 V C 1.089 177.135 176.094 -0.079 0.000 1.031 28 V CA 0.144 62.394 62.300 -0.082 0.000 1.038 28 V CB 0.569 32.133 31.823 -0.433 0.000 0.981 28 V HN 0.792 nan 8.190 nan 0.000 0.478 29 E N 4.013 124.182 120.200 -0.052 0.000 2.340 29 E HA 0.241 4.591 4.350 -0.000 0.000 0.194 29 E C -0.119 176.428 176.600 -0.089 0.000 0.996 29 E CA 0.107 56.477 56.400 -0.050 0.000 0.869 29 E CB 0.710 30.408 29.700 -0.002 0.000 0.835 29 E HN 0.462 nan 8.360 nan 0.000 0.493 30 L N 0.309 121.452 121.223 -0.133 0.000 2.549 30 L HA 0.232 4.572 4.340 -0.000 0.000 0.259 30 L C -1.951 174.789 176.870 -0.218 0.000 0.934 30 L CA -0.354 54.402 54.840 -0.141 0.000 0.865 30 L CB 2.069 44.083 42.059 -0.074 0.000 1.352 30 L HN -0.246 nan 8.230 nan 0.000 0.410 31 Q N 4.130 123.803 119.800 -0.212 0.000 2.560 31 Q HA 0.712 5.052 4.340 -0.000 0.000 0.238 31 Q C 0.005 175.987 176.000 -0.029 0.000 1.079 31 Q CA -0.521 55.170 55.803 -0.186 0.000 0.866 31 Q CB 1.488 30.064 28.738 -0.270 0.000 1.153 31 Q HN 0.866 nan 8.270 nan 0.000 0.530 32 A N 1.776 124.610 122.820 0.023 0.000 2.536 32 A HA -0.079 4.241 4.320 -0.000 0.000 0.234 32 A C 1.090 178.641 177.584 -0.055 0.000 1.076 32 A CA 0.171 52.207 52.037 -0.002 0.000 0.769 32 A CB 0.269 19.291 19.000 0.037 0.000 1.020 32 A HN 0.862 nan 8.150 nan 0.000 0.508 33 E N 0.406 120.546 120.200 -0.100 0.000 2.482 33 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 33 E C 0.038 176.450 176.600 -0.315 0.000 1.047 33 E CA 0.874 57.156 56.400 -0.196 0.000 0.869 33 E CB -0.057 29.564 29.700 -0.131 0.000 0.836 33 E HN 0.741 nan 8.360 nan 0.000 0.520 34 D N -0.232 120.072 120.400 -0.160 0.000 2.342 34 D HA -0.114 4.526 4.640 -0.000 0.000 0.221 34 D C -0.503 175.865 176.300 0.113 0.000 1.101 34 D CA -0.709 53.261 54.000 -0.050 0.000 0.837 34 D CB -0.329 40.525 40.800 0.090 0.000 0.938 34 D HN 0.180 nan 8.370 nan 0.000 0.508 35 Y N -2.286 118.069 120.300 0.092 0.000 4.644 35 Y HA -0.172 4.378 4.550 -0.000 0.000 0.241 35 Y C -0.562 175.197 175.900 -0.235 0.000 1.077 35 Y CA -0.308 57.748 58.100 -0.074 0.000 2.080 35 Y CB -2.623 35.767 38.460 -0.115 0.000 1.613 35 Y HN 0.145 nan 8.280 nan 0.000 0.686 36 W N -0.541 120.707 121.300 -0.087 0.000 2.639 36 W HA 0.705 5.365 4.660 -0.000 0.000 0.347 36 W C -0.339 176.112 176.519 -0.113 0.000 1.067 36 W CA -0.827 56.393 57.345 -0.208 0.000 1.218 36 W CB 0.727 30.097 29.460 -0.150 0.000 1.393 36 W HN -0.221 nan 8.180 nan 0.000 0.557 37 Y N 1.940 121.988 120.300 -0.419 0.000 2.393 37 Y HA 0.298 4.848 4.550 -0.000 0.000 0.341 37 Y C 0.179 175.855 175.900 -0.373 0.000 0.988 37 Y CA -2.085 55.690 58.100 -0.540 0.000 1.078 37 Y CB 1.345 39.203 38.460 -1.002 0.000 1.203 37 Y HN 0.284 nan 8.280 nan 0.000 0.453 38 E N 2.551 122.735 120.200 -0.026 0.000 2.109 38 E HA 0.710 5.060 4.350 -0.000 0.000 0.278 38 E C -0.754 175.891 176.600 0.076 0.000 0.954 38 E CA -0.594 55.831 56.400 0.042 0.000 0.779 38 E CB 1.962 31.673 29.700 0.019 0.000 1.093 38 E HN 0.610 nan 8.360 nan 0.000 0.401 39 A N 2.893 125.837 122.820 0.207 0.000 2.564 39 A HA 0.589 4.909 4.320 -0.000 0.000 0.288 39 A C -1.910 175.842 177.584 0.280 0.000 1.164 39 A CA -0.834 51.354 52.037 0.251 0.000 0.712 39 A CB 1.433 20.665 19.000 0.387 0.000 1.303 39 A HN 0.529 nan 8.150 nan 0.000 0.418 40 Y N 1.766 122.139 120.300 0.122 0.000 2.328 40 Y HA 0.498 5.048 4.550 -0.000 0.000 0.336 40 Y C -0.197 175.756 175.900 0.088 0.000 0.960 40 Y CA -1.126 57.032 58.100 0.096 0.000 1.134 40 Y CB 1.248 39.751 38.460 0.072 0.000 1.166 40 Y HN 0.662 nan 8.280 nan 0.000 0.464 41 N N 6.754 125.177 118.700 -0.462 0.000 2.401 41 N HA 0.089 4.829 4.740 -0.000 0.000 0.255 41 N C 0.448 175.555 175.510 -0.672 0.000 1.110 41 N CA 0.104 52.919 53.050 -0.392 0.000 0.949 41 N CB 0.717 39.069 38.487 -0.224 0.000 1.110 41 N HN 0.986 nan 8.380 nan 0.000 0.490 42 M N 2.255 121.614 119.600 -0.401 0.000 2.549 42 M HA -0.067 4.413 4.480 -0.000 0.000 0.260 42 M C 1.915 178.138 176.300 -0.128 0.000 1.076 42 M CA 0.872 56.033 55.300 -0.232 0.000 1.090 42 M CB 0.113 32.727 32.600 0.023 0.000 1.418 42 M HN 0.483 nan 8.290 nan 0.000 0.486 43 R N 0.455 120.879 120.500 -0.126 0.000 2.080 43 R HA -0.062 4.278 4.340 -0.000 0.000 0.222 43 R C 2.026 178.285 176.300 -0.068 0.000 1.107 43 R CA 1.790 57.850 56.100 -0.067 0.000 0.980 43 R CB 0.039 30.309 30.300 -0.049 0.000 0.879 43 R HN 0.381 nan 8.270 nan 0.000 0.439 44 T N -3.644 110.845 114.554 -0.109 0.000 3.040 44 T HA 0.203 4.553 4.350 -0.000 0.000 0.250 44 T C 1.017 175.668 174.700 -0.082 0.000 1.058 44 T CA 0.379 62.434 62.100 -0.075 0.000 0.988 44 T CB 0.729 69.562 68.868 -0.059 0.000 0.993 44 T HN 0.363 nan 8.240 nan 0.000 0.519 45 G N 1.266 109.952 108.800 -0.190 0.000 2.295 45 G HA2 0.081 4.041 3.960 -0.000 0.000 0.287 45 G HA3 0.081 4.041 3.960 -0.000 0.000 0.287 45 G C 0.108 175.008 174.900 0.001 0.000 1.055 45 G CA -0.002 45.039 45.100 -0.098 0.000 0.922 45 G HN 1.273 nan 8.290 nan 0.000 0.503 46 A N -0.520 122.207 122.820 -0.155 0.000 2.374 46 A HA 0.923 5.243 4.320 -0.000 0.000 0.317 46 A C 0.287 177.916 177.584 0.076 0.000 1.094 46 A CA -0.660 51.389 52.037 0.021 0.000 0.765 46 A CB 1.317 20.325 19.000 0.013 0.000 1.268 46 A HN 0.454 nan 8.150 nan 0.000 0.438 47 R N -0.054 120.554 120.500 0.181 0.000 2.674 47 R HA 0.778 5.118 4.340 -0.000 0.000 0.266 47 R C 0.284 176.687 176.300 0.171 0.000 1.016 47 R CA 0.385 56.612 56.100 0.211 0.000 1.062 47 R CB 2.007 32.432 30.300 0.210 0.000 1.142 47 R HN 1.312 nan 8.270 nan 0.000 0.517 48 G N -0.319 108.597 108.800 0.192 0.000 2.343 48 G HA2 0.253 4.213 3.960 -0.000 0.000 0.289 48 G HA3 0.253 4.213 3.960 -0.000 0.000 0.289 48 G C -1.497 173.556 174.900 0.255 0.000 1.295 48 G CA -0.385 44.835 45.100 0.201 0.000 0.869 48 G HN 0.568 nan 8.290 nan 0.000 0.522 49 V N -1.744 118.339 119.914 0.280 0.000 3.019 49 V HA 1.023 5.143 4.120 -0.000 0.000 0.317 49 V C -0.371 176.033 176.094 0.517 0.000 1.094 49 V CA -0.726 61.758 62.300 0.307 0.000 1.000 49 V CB 1.305 33.241 31.823 0.188 0.000 1.060 49 V HN 2.096 nan 8.190 nan 0.000 0.443 50 F N -0.806 119.326 119.950 0.303 0.000 2.719 50 F HA 0.889 5.416 4.527 0.000 0.000 0.309 50 F C -3.360 172.090 175.800 -0.583 0.000 1.138 50 F CA -2.628 55.242 58.000 -0.216 0.000 0.943 50 F CB 0.963 39.707 39.000 -0.426 0.000 1.304 50 F HN 0.347 nan 8.300 nan 0.000 0.445 51 P HA 0.193 nan 4.420 nan 0.000 0.263 51 P C 0.437 177.343 177.300 -0.656 0.000 1.195 51 P CA 0.706 63.127 63.100 -1.132 0.000 0.762 51 P CB 1.156 32.269 31.700 -0.979 0.000 0.799 52 A N 3.704 126.008 122.820 -0.860 0.000 1.940 52 A HA -0.272 4.048 4.320 -0.000 0.000 0.221 52 A C 1.416 178.623 177.584 -0.630 0.000 1.190 52 A CA 1.870 53.226 52.037 -1.134 0.000 0.647 52 A CB -1.903 16.428 19.000 -1.115 0.000 0.821 52 A HN 0.580 nan 8.150 nan 0.000 0.457 53 Y N -2.374 117.836 120.300 -0.150 0.000 2.680 53 Y HA -0.077 4.473 4.550 -0.000 0.000 0.303 53 Y C 1.513 177.513 175.900 0.166 0.000 1.166 53 Y CA 0.658 58.774 58.100 0.027 0.000 1.344 53 Y CB -0.461 38.022 38.460 0.039 0.000 1.002 53 Y HN 0.445 nan 8.280 nan 0.000 0.537 54 Y N -0.652 119.720 120.300 0.119 0.000 2.529 54 Y HA 0.389 4.939 4.550 -0.000 0.000 0.290 54 Y C 1.060 176.943 175.900 -0.029 0.000 1.177 54 Y CA -0.282 57.894 58.100 0.126 0.000 1.305 54 Y CB -0.062 38.449 38.460 0.084 0.000 1.047 54 Y HN -0.047 nan 8.280 nan 0.000 0.522 55 A N 0.461 123.396 122.820 0.191 0.000 2.454 55 A HA 0.786 5.106 4.320 -0.000 0.000 0.302 55 A C -0.939 176.770 177.584 0.207 0.000 1.079 55 A CA -0.753 51.394 52.037 0.183 0.000 0.731 55 A CB 1.279 20.501 19.000 0.369 0.000 1.299 55 A HN 0.185 nan 8.150 nan 0.000 0.413 56 I N -1.262 119.417 120.570 0.182 0.000 2.730 56 I HA 0.628 4.798 4.170 -0.000 0.000 0.298 56 I C 0.010 176.156 176.117 0.047 0.000 1.089 56 I CA -0.805 60.571 61.300 0.127 0.000 1.041 56 I CB 2.063 40.067 38.000 0.007 0.000 1.235 56 I HN 0.894 nan 8.210 nan 0.000 0.423 57 E N 4.077 124.196 120.200 -0.135 0.000 2.408 57 E HA 0.251 4.601 4.350 -0.000 0.000 0.259 57 E C -0.105 176.373 176.600 -0.204 0.000 1.110 57 E CA -0.811 55.318 56.400 -0.453 0.000 0.929 57 E CB 1.241 30.709 29.700 -0.386 0.000 0.971 57 E HN 0.594 nan 8.360 nan 0.000 0.438 58 V N -0.628 119.174 119.914 -0.188 0.000 2.219 58 V HA 0.406 4.526 4.120 -0.000 0.000 0.267 58 V C -0.499 175.555 176.094 -0.066 0.000 1.266 58 V CA 0.115 62.363 62.300 -0.086 0.000 1.270 58 V CB -1.075 30.720 31.823 -0.046 0.000 1.356 58 V HN 0.828 nan 8.190 nan 0.000 0.490 59 T N 0.000 114.516 114.554 -0.064 0.000 3.816 59 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 59 T CA 0.000 62.074 62.100 -0.043 0.000 1.349 59 T CB 0.000 68.841 68.868 -0.044 0.000 0.612 59 T HN 0.000 nan 8.240 nan 0.000 0.658