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_C 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 1.278 121.764 120.200 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 0.696 120.576 119.800 0.132 0.000 2.274 2 Q HA 0.022 4.362 4.340 0.000 0.000 0.280 2 Q C 0.547 176.607 176.000 0.100 0.000 1.047 2 Q CA 0.585 56.459 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 0.078 114.722 114.554 0.151 0.000 3.038 3 T HA 0.123 4.473 4.350 0.000 0.000 0.244 3 T C 0.173 174.907 174.700 0.058 0.000 1.016 3 T CA 0.214 62.401 62.100 0.145 0.000 1.098 3 T CB 0.204 69.250 68.868 0.297 0.000 0.954 3 T HN 0.604 nan 8.240 nan 0.000 0.469 4 H N -0.027 119.078 119.070 0.059 0.000 2.949 4 H HA 0.840 5.396 4.556 0.000 0.000 0.310 4 H C -0.792 174.561 175.328 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 0.152 nan 8.280 nan 0.000 0.602 5 R N 0.506 121.108 120.500 0.171 0.000 2.533 5 R HA 0.705 5.045 4.340 0.000 0.000 0.288 5 R C -1.362 174.949 176.300 0.019 0.000 1.039 5 R CA -0.893 55.242 56.100 0.058 0.000 0.909 5 R CB 1.488 31.796 30.300 0.014 0.000 1.195 5 R HN 0.793 nan 8.270 nan 0.000 0.438 6 A N 4.702 127.501 122.820 -0.035 0.000 2.440 6 A HA 0.260 4.580 4.320 0.000 0.000 0.251 6 A C 1.090 178.607 177.584 -0.112 0.000 1.089 6 A CA -0.367 51.620 52.037 -0.082 0.000 0.779 6 A CB -0.031 18.910 19.000 -0.099 0.000 1.022 6 A HN 0.872 nan 8.150 nan 0.000 0.492 7 I N -1.869 118.561 120.570 -0.232 0.000 4.187 7 I HA 0.452 4.622 4.170 0.000 0.000 0.326 7 I C -0.725 175.134 176.117 -0.430 0.000 1.302 7 I CA -0.145 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 1.524 121.415 119.950 -0.097 0.000 2.593 8 F HA 0.599 5.126 4.527 0.000 0.000 0.320 8 F C 0.309 176.159 175.800 0.083 0.000 1.060 8 F CA -1.372 56.547 58.000 -0.135 0.000 0.940 8 F CB 1.050 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 56.233 56.100 0.302 0.000 0.984 9 R CB 0.316 30.719 30.300 0.173 0.000 1.003 9 R HN 0.535 nan 8.270 nan 0.000 0.459 10 F N 5.362 125.450 119.950 0.229 0.000 2.507 10 F HA 0.413 4.940 4.527 0.000 0.000 0.328 10 F C -1.454 174.384 175.800 0.062 0.000 1.136 10 F CA -0.847 57.241 58.000 0.147 0.000 0.930 10 F CB 1.560 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 8.001 127.575 119.914 -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 -1.788 60.227 62.300 -0.474 0.000 0.841 11 V CB 1.261 32.945 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 0.307 177.446 177.300 -0.267 0.000 1.223 12 P CA -0.175 62.701 63.100 -0.373 0.000 0.785 12 P CB 0.800 32.441 31.700 -0.098 0.000 0.923 13 R N -0.210 120.138 120.500 -0.253 0.000 2.556 13 R HA 0.152 4.492 4.340 0.000 0.000 0.276 13 R C -0.155 175.751 176.300 -0.658 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 -0.622 118.468 119.070 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 1.383 31.162 29.762 0.029 0.000 1.778 14 H HN -0.248 nan 8.280 nan 0.000 0.551 15 E N 1.142 121.419 120.200 0.128 0.000 2.097 15 E HA -0.187 4.163 4.350 0.000 0.000 0.196 15 E C 1.080 177.732 176.600 0.087 0.000 1.000 15 E CA 1.644 58.091 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 0.686 121.138 120.400 0.088 0.000 2.355 16 D HA -0.064 4.576 4.640 0.000 0.000 0.218 16 D C 0.144 176.531 176.300 0.145 0.000 1.004 16 D CA 0.091 54.135 54.000 0.075 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 0.216 120.550 120.200 0.223 0.000 2.366 17 E HA 0.311 4.661 4.350 0.000 0.000 0.266 17 E C -0.528 176.272 176.600 0.332 0.000 1.051 17 E CA -0.831 55.799 56.400 0.383 0.000 0.884 17 E CB 1.638 31.657 29.700 0.533 0.000 1.006 17 E HN 0.058 nan 8.360 nan 0.000 0.417 18 L N 2.020 123.502 121.223 0.432 0.000 2.282 18 L HA 0.223 4.563 4.340 0.000 0.000 0.288 18 L C -0.240 176.818 176.870 0.314 0.000 1.033 18 L CA -0.339 54.689 54.840 0.313 0.000 0.807 18 L CB 1.317 43.570 42.059 0.323 0.000 1.209 18 L HN 0.491 nan 8.230 nan 0.000 0.423 19 E N 4.562 124.856 120.200 0.157 0.000 2.373 19 E HA 0.437 4.787 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 56.415 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 3.772 125.067 121.223 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 0.064 0.000 0.822 20 L CB 1.892 43.977 42.059 0.042 0.000 1.285 20 L HN 0.565 nan 8.230 nan 0.000 0.409 21 E N 1.710 121.930 120.200 0.033 0.000 2.227 21 E HA 0.420 4.770 4.350 0.000 0.000 0.268 21 E C -0.640 175.979 176.600 0.031 0.000 0.990 21 E CA -0.806 55.616 56.400 0.036 0.000 0.856 21 E CB 2.770 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 2.320 122.257 119.914 0.037 0.000 2.740 22 V HA -0.038 4.082 4.120 0.000 0.000 0.303 22 V C 0.612 176.703 176.094 -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 1.411 121.796 120.400 -0.024 0.000 3.068 23 D HA -0.139 4.501 4.640 0.000 0.000 0.218 23 D C -0.011 176.278 176.300 -0.017 0.000 1.145 23 D CA 0.805 54.792 54.000 -0.022 0.000 0.896 23 D CB -0.590 40.201 40.800 -0.014 0.000 1.105 23 D HN 0.750 nan 8.370 nan 0.000 0.423 24 D N 0.972 121.357 120.400 -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 -1.029 52.953 54.000 -0.031 0.000 0.879 24 D CB 0.868 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 0.157 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 -0.173 62.937 63.100 0.017 0.000 0.772 25 P CB 0.819 32.533 31.700 0.024 0.000 0.871 26 L N 3.326 124.592 121.223 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 2.231 44.353 42.059 0.105 0.000 1.310 26 L HN 0.203 nan 8.230 nan 0.000 0.416 27 L N 3.662 125.002 121.223 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 -0.356 54.604 54.840 0.200 0.000 0.897 27 L CB 1.250 43.470 42.059 0.268 0.000 1.256 27 L HN 0.265 nan 8.230 nan 0.000 0.444 28 V N 5.583 125.534 119.914 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 62.395 62.300 -0.082 0.000 1.038 28 V CB 0.570 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 30.409 29.700 -0.002 0.000 0.835 29 E HN 0.462 nan 8.360 nan 0.000 0.493 30 L N 0.308 121.451 121.223 -0.133 0.000 2.549 30 L HA 0.233 4.573 4.340 0.000 0.000 0.259 30 L C -1.950 174.789 176.870 -0.218 0.000 0.934 30 L CA -0.355 54.401 54.840 -0.141 0.000 0.865 30 L CB 2.070 44.085 42.059 -0.074 0.000 1.352 30 L HN -0.246 nan 8.230 nan 0.000 0.410 31 Q N 4.129 123.802 119.800 -0.212 0.000 2.560 31 Q HA 0.712 5.052 4.340 0.000 0.000 0.238 31 Q C 0.004 175.987 176.000 -0.029 0.000 1.079 31 Q CA -0.521 55.170 55.803 -0.186 0.000 0.866 31 Q CB 1.487 30.063 28.738 -0.270 0.000 1.153 31 Q HN 0.866 nan 8.270 nan 0.000 0.530 32 A N 1.775 124.608 122.820 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 0.172 52.208 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 0.403 120.543 120.200 -0.100 0.000 2.482 33 E HA -0.116 4.234 4.350 0.000 0.000 0.196 33 E C 0.039 176.451 176.600 -0.315 0.000 1.047 33 E CA 0.873 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 -0.231 120.073 120.400 -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 0.114 0.000 1.101 34 D CA -0.710 53.260 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 -2.284 118.070 120.300 0.092 0.000 4.644 35 Y HA -0.172 4.378 4.550 0.000 0.000 0.241 35 Y C -0.561 175.198 175.900 -0.235 0.000 1.077 35 Y CA -0.307 57.749 58.100 -0.074 0.000 2.080 35 Y CB -2.624 35.767 38.460 -0.116 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 0.704 5.364 4.660 0.000 0.000 0.347 36 W C -0.337 176.114 176.519 -0.113 0.000 1.067 36 W CA -0.828 56.393 57.345 -0.208 0.000 1.218 36 W CB 0.725 30.095 29.460 -0.151 0.000 1.393 36 W HN -0.221 nan 8.180 nan 0.000 0.557 37 Y N 1.937 121.985 120.300 -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 -2.086 55.690 58.100 -0.540 0.000 1.078 37 Y CB 1.345 39.204 38.460 -1.002 0.000 1.203 37 Y HN 0.284 nan 8.280 nan 0.000 0.453 38 E N 2.550 122.735 120.200 -0.026 0.000 2.109 38 E HA 0.711 5.061 4.350 0.000 0.000 0.278 38 E C -0.755 175.890 176.600 0.076 0.000 0.954 38 E CA -0.594 55.831 56.400 0.042 0.000 0.779 38 E CB 1.963 31.674 29.700 0.019 0.000 1.093 38 E HN 0.610 nan 8.360 nan 0.000 0.401 39 A N 2.892 125.836 122.820 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 -0.833 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 1.765 122.138 120.300 0.122 0.000 2.328 40 Y HA 0.499 5.049 4.550 0.000 0.000 0.336 40 Y C -0.198 175.755 175.900 0.088 0.000 0.960 40 Y CA -1.128 57.029 58.100 0.096 0.000 1.134 40 Y CB 1.249 39.752 38.460 0.072 0.000 1.166 40 Y HN 0.661 nan 8.280 nan 0.000 0.464 41 N N 6.751 125.174 118.700 -0.463 0.000 2.401 41 N HA 0.089 4.829 4.740 0.000 0.000 0.255 41 N C 0.446 175.553 175.510 -0.671 0.000 1.110 41 N CA 0.104 52.918 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 2.255 121.615 119.600 -0.401 0.000 2.549 42 M HA -0.067 4.413 4.480 0.000 0.000 0.260 42 M C 1.914 178.137 176.300 -0.128 0.000 1.076 42 M CA 0.870 56.031 55.300 -0.232 0.000 1.090 42 M CB 0.114 32.728 32.600 0.023 0.000 1.418 42 M HN 0.483 nan 8.290 nan 0.000 0.486 43 R N 0.454 120.879 120.500 -0.126 0.000 2.080 43 R HA -0.062 4.278 4.340 0.000 0.000 0.222 43 R C 2.023 178.282 176.300 -0.068 0.000 1.107 43 R CA 1.788 57.848 56.100 -0.067 0.000 0.980 43 R CB 0.041 30.311 30.300 -0.049 0.000 0.879 43 R HN 0.380 nan 8.270 nan 0.000 0.439 44 T N -3.643 110.845 114.554 -0.109 0.000 3.040 44 T HA 0.204 4.554 4.350 0.000 0.000 0.250 44 T C 1.016 175.667 174.700 -0.082 0.000 1.058 44 T CA 0.378 62.433 62.100 -0.075 0.000 0.988 44 T CB 0.732 69.564 68.868 -0.059 0.000 0.993 44 T HN 0.362 nan 8.240 nan 0.000 0.519 45 G N 1.265 109.951 108.800 -0.190 0.000 2.295 45 G HA2 0.080 4.040 3.960 0.000 0.000 0.287 45 G HA3 0.080 4.040 3.960 0.000 0.000 0.287 45 G C 0.108 175.009 174.900 0.001 0.000 1.055 45 G CA -0.001 45.040 45.100 -0.098 0.000 0.922 45 G HN 1.273 nan 8.290 nan 0.000 0.503 46 A N -0.522 122.205 122.820 -0.155 0.000 2.374 46 A HA 0.923 5.243 4.320 0.000 0.000 0.317 46 A C 0.286 177.916 177.584 0.076 0.000 1.094 46 A CA -0.660 51.389 52.037 0.020 0.000 0.765 46 A CB 1.318 20.326 19.000 0.013 0.000 1.268 46 A HN 0.454 nan 8.150 nan 0.000 0.438 47 R N -0.057 120.552 120.500 0.181 0.000 2.674 47 R HA 0.778 5.118 4.340 0.000 0.000 0.266 47 R C 0.284 176.686 176.300 0.171 0.000 1.016 47 R CA 0.385 56.612 56.100 0.211 0.000 1.062 47 R CB 2.008 32.434 30.300 0.210 0.000 1.142 47 R HN 1.313 nan 8.270 nan 0.000 0.517 48 G N -0.318 108.597 108.800 0.192 0.000 2.343 48 G HA2 0.252 4.212 3.960 0.000 0.000 0.289 48 G HA3 0.252 4.212 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 44.836 45.100 0.201 0.000 0.869 48 G HN 0.568 nan 8.290 nan 0.000 0.522 49 V N -1.744 118.338 119.914 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 -0.725 61.759 62.300 0.307 0.000 1.000 49 V CB 1.304 33.240 31.823 0.188 0.000 1.060 49 V HN 2.096 nan 8.190 nan 0.000 0.443 50 F N -0.808 119.324 119.950 0.303 0.000 2.719 50 F HA 0.889 5.416 4.527 0.000 0.000 0.309 50 F C -3.360 172.091 175.800 -0.583 0.000 1.138 50 F CA -2.626 55.244 58.000 -0.215 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 0.709 63.129 63.100 -1.132 0.000 0.762 51 P CB 1.156 32.268 31.700 -0.980 0.000 0.799 52 A N 3.707 126.011 122.820 -0.860 0.000 1.940 52 A HA -0.272 4.048 4.320 0.000 0.000 0.221 52 A C 1.417 178.623 177.584 -0.630 0.000 1.190 52 A CA 1.870 53.227 52.037 -1.134 0.000 0.647 52 A CB -1.904 16.427 19.000 -1.115 0.000 0.821 52 A HN 0.580 nan 8.150 nan 0.000 0.457 53 Y N -2.368 117.842 120.300 -0.150 0.000 2.680 53 Y HA -0.077 4.473 4.550 0.000 0.000 0.303 53 Y C 1.515 177.514 175.900 0.166 0.000 1.166 53 Y CA 0.657 58.773 58.100 0.027 0.000 1.344 53 Y CB -0.463 38.020 38.460 0.039 0.000 1.002 53 Y HN 0.445 nan 8.280 nan 0.000 0.537 54 Y N -0.652 119.719 120.300 0.119 0.000 2.546 54 Y HA 0.387 4.937 4.550 0.000 0.000 0.287 54 Y C 1.063 176.945 175.900 -0.029 0.000 1.158 54 Y CA -0.279 57.896 58.100 0.126 0.000 1.307 54 Y CB -0.063 38.447 38.460 0.085 0.000 1.036 54 Y HN -0.047 nan 8.280 nan 0.000 0.532 55 A N 0.460 123.394 122.820 0.191 0.000 2.454 55 A HA 0.786 5.106 4.320 0.000 0.000 0.302 55 A C -0.937 176.771 177.584 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 20.500 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 -0.806 60.570 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 4.073 124.192 120.200 -0.135 0.000 2.408 57 E HA 0.251 4.601 4.350 0.000 0.000 0.259 57 E C -0.105 176.372 176.600 -0.203 0.000 1.110 57 E CA -0.811 55.318 56.400 -0.453 0.000 0.929 57 E CB 1.242 30.710 29.700 -0.386 0.000 0.971 57 E HN 0.594 nan 8.360 nan 0.000 0.438 58 V N -0.626 119.175 119.914 -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 0.114 62.363 62.300 -0.086 0.000 1.270 58 V CB -1.076 30.719 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