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 2fpd_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSEQTHRAIF RFVPRHEDEL ELEVDDPLLV ELQAEDYWYE AYNXRTGARG DATA SEQUENCE VFPAYYAIEV TK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 -1 G C 0.000 174.890 174.900 -0.016 0.000 0.946 -1 G CA 0.000 45.059 45.100 -0.068 0.000 0.502 0 S N -0.476 115.221 115.700 -0.005 0.000 2.607 0 S HA 0.624 5.093 4.470 -0.001 0.000 0.272 0 S C 0.456 175.082 174.600 0.042 0.000 1.166 0 S CA -0.310 57.900 58.200 0.016 0.000 1.021 0 S CB 0.736 63.945 63.200 0.014 0.000 1.113 0 S HN 0.592 nan 8.310 nan 0.000 0.531 1 E N 1.283 121.507 120.200 0.040 0.000 2.314 1 E HA 0.240 4.589 4.350 -0.001 0.000 0.262 1 E C -0.335 176.304 176.600 0.065 0.000 1.093 1 E CA -0.276 56.152 56.400 0.047 0.000 0.908 1 E CB 0.325 30.041 29.700 0.027 0.000 1.091 1 E HN 0.491 nan 8.360 nan 0.000 0.425 2 Q N 0.588 120.428 119.800 0.066 0.000 2.315 2 Q HA -0.027 4.313 4.340 -0.001 0.000 0.289 2 Q C 0.168 176.202 176.000 0.058 0.000 1.044 2 Q CA 0.778 56.628 55.803 0.079 0.000 0.920 2 Q CB 0.549 29.322 28.738 0.058 0.000 1.214 2 Q HN 0.786 nan 8.270 nan 0.000 0.392 3 T N 0.064 114.679 114.554 0.102 0.000 2.999 3 T HA 0.187 4.537 4.350 -0.001 0.000 0.247 3 T C -0.061 174.534 174.700 -0.175 0.000 1.012 3 T CA 0.177 62.289 62.100 0.019 0.000 1.048 3 T CB 0.157 69.129 68.868 0.172 0.000 1.020 3 T HN 0.713 nan 8.240 nan 0.000 0.478 4 H N -0.083 119.032 119.070 0.075 0.000 2.960 4 H HA 0.818 5.374 4.556 -0.001 0.000 0.338 4 H C -0.926 174.438 175.328 0.059 0.000 1.261 4 H CA -1.018 55.086 56.048 0.094 0.000 1.136 4 H CB 1.602 31.478 29.762 0.190 0.000 1.875 4 H HN 0.159 nan 8.280 nan 0.000 0.550 5 R N 0.696 121.302 120.500 0.178 0.000 2.574 5 R HA 0.745 5.085 4.340 -0.001 0.000 0.288 5 R C -1.278 175.037 176.300 0.025 0.000 1.004 5 R CA -0.934 55.203 56.100 0.062 0.000 0.895 5 R CB 1.482 31.792 30.300 0.016 0.000 1.191 5 R HN 0.798 nan 8.270 nan 0.000 0.444 6 A N 4.685 127.478 122.820 -0.046 0.000 2.477 6 A HA 0.235 4.555 4.320 -0.001 0.000 0.246 6 A C 1.042 178.548 177.584 -0.130 0.000 1.078 6 A CA -0.295 51.684 52.037 -0.097 0.000 0.770 6 A CB -0.140 18.783 19.000 -0.128 0.000 1.011 6 A HN 0.875 nan 8.150 nan 0.000 0.494 7 I N -1.894 118.547 120.570 -0.216 0.000 4.181 7 I HA 0.479 4.648 4.170 -0.001 0.000 0.331 7 I C -0.766 174.952 176.117 -0.664 0.000 1.312 7 I CA -0.146 60.892 61.300 -0.436 0.000 1.146 7 I CB 0.264 37.922 38.000 -0.569 0.000 1.074 7 I HN 0.310 nan 8.210 nan 0.000 0.402 8 F N 1.494 121.267 119.950 -0.295 0.000 2.576 8 F HA 0.616 5.142 4.527 -0.001 0.000 0.313 8 F C 0.260 175.895 175.800 -0.276 0.000 1.078 8 F CA -1.123 56.605 58.000 -0.454 0.000 0.921 8 F CB 1.253 39.576 39.000 -1.128 0.000 1.232 8 F HN -0.189 nan 8.300 nan 0.000 0.459 9 R N 1.698 122.247 120.500 0.082 0.000 2.491 9 R HA 0.399 4.738 4.340 -0.001 0.000 0.283 9 R C -1.782 174.719 176.300 0.335 0.000 1.072 9 R CA 0.190 56.375 56.100 0.141 0.000 1.048 9 R CB 0.040 30.400 30.300 0.099 0.000 0.983 9 R HN 0.475 nan 8.270 nan 0.000 0.450 10 F N 5.337 125.390 119.950 0.172 0.000 2.612 10 F HA 0.395 4.921 4.527 -0.001 0.000 0.332 10 F C -1.501 174.385 175.800 0.142 0.000 1.167 10 F CA -0.999 57.153 58.000 0.254 0.000 0.970 10 F CB 1.506 40.709 39.000 0.339 0.000 1.234 10 F HN 0.240 nan 8.300 nan 0.000 0.453 11 V N 7.849 127.583 119.914 -0.299 0.000 2.328 11 V HA 0.381 4.501 4.120 -0.001 0.000 0.278 11 V C -2.035 173.722 176.094 -0.563 0.000 1.021 11 V CA -1.783 60.329 62.300 -0.313 0.000 0.838 11 V CB 1.032 32.770 31.823 -0.143 0.000 0.999 11 V HN 0.613 nan 8.190 nan 0.000 0.447 12 P HA 0.251 nan 4.420 nan 0.000 0.266 12 P C 0.374 177.515 177.300 -0.265 0.000 1.195 12 P CA 0.050 62.917 63.100 -0.388 0.000 0.768 12 P CB 0.706 32.314 31.700 -0.153 0.000 0.838 13 R N 0.508 120.839 120.500 -0.282 0.000 2.469 13 R HA 0.140 4.479 4.340 -0.001 0.000 0.250 13 R C -0.106 175.855 176.300 -0.566 0.000 0.909 13 R CA -0.050 55.794 56.100 -0.426 0.000 1.050 13 R CB 0.330 30.304 30.300 -0.542 0.000 1.256 13 R HN 0.670 nan 8.270 nan 0.000 0.550 14 H N -0.492 118.587 119.070 0.016 0.000 2.622 14 H HA 0.137 4.692 4.556 -0.001 0.000 0.363 14 H C 0.508 175.850 175.328 0.023 0.000 1.151 14 H CA -0.770 55.292 56.048 0.024 0.000 1.184 14 H CB 1.854 31.637 29.762 0.036 0.000 1.643 14 H HN -0.240 nan 8.280 nan 0.000 0.531 15 E N 1.638 121.913 120.200 0.125 0.000 2.095 15 E HA -0.262 4.088 4.350 -0.001 0.000 0.212 15 E C 1.023 177.669 176.600 0.078 0.000 1.044 15 E CA 2.222 58.666 56.400 0.073 0.000 0.857 15 E CB -0.161 29.569 29.700 0.050 0.000 0.764 15 E HN 0.905 nan 8.360 nan 0.000 0.462 16 D N 0.031 120.476 120.400 0.076 0.000 2.363 16 D HA -0.048 4.591 4.640 -0.001 0.000 0.226 16 D C -0.016 176.366 176.300 0.138 0.000 1.020 16 D CA 0.101 54.142 54.000 0.069 0.000 0.892 16 D CB -0.501 40.299 40.800 -0.000 0.000 0.900 16 D HN 0.207 nan 8.370 nan 0.000 0.531 17 E N -0.206 120.115 120.200 0.203 0.000 2.349 17 E HA 0.329 4.678 4.350 -0.001 0.000 0.265 17 E C -0.660 176.125 176.600 0.308 0.000 1.064 17 E CA -0.915 55.693 56.400 0.346 0.000 0.886 17 E CB 1.506 31.465 29.700 0.431 0.000 1.036 17 E HN 0.078 nan 8.360 nan 0.000 0.413 18 L N 2.077 123.565 121.223 0.442 0.000 2.287 18 L HA 0.208 4.547 4.340 -0.001 0.000 0.287 18 L C -0.288 176.791 176.870 0.348 0.000 1.022 18 L CA -0.236 54.808 54.840 0.340 0.000 0.814 18 L CB 1.269 43.551 42.059 0.371 0.000 1.217 18 L HN 0.484 nan 8.230 nan 0.000 0.420 19 E N 4.759 125.064 120.200 0.175 0.000 2.384 19 E HA 0.364 4.714 4.350 -0.001 0.000 0.266 19 E C -1.428 175.246 176.600 0.122 0.000 1.012 19 E CA -0.108 56.363 56.400 0.118 0.000 0.901 19 E CB 0.577 30.295 29.700 0.030 0.000 0.967 19 E HN 0.689 nan 8.360 nan 0.000 0.435 20 L N 3.718 125.043 121.223 0.170 0.000 2.381 20 L HA 0.503 4.842 4.340 -0.001 0.000 0.268 20 L C -0.221 176.694 176.870 0.074 0.000 0.997 20 L CA -1.006 53.886 54.840 0.086 0.000 0.818 20 L CB 1.938 44.041 42.059 0.072 0.000 1.310 20 L HN 0.522 nan 8.230 nan 0.000 0.416 21 E N 1.388 121.597 120.200 0.016 0.000 2.256 21 E HA 0.352 4.702 4.350 -0.001 0.000 0.267 21 E C -0.895 175.695 176.600 -0.017 0.000 0.892 21 E CA -0.838 55.567 56.400 0.008 0.000 0.775 21 E CB 2.995 32.692 29.700 -0.005 0.000 1.207 21 E HN 0.177 nan 8.360 nan 0.000 0.420 22 V N 3.539 123.440 119.914 -0.022 0.000 2.644 22 V HA -0.110 4.010 4.120 -0.001 0.000 0.305 22 V C 0.666 176.727 176.094 -0.055 0.000 1.053 22 V CA 1.064 63.331 62.300 -0.056 0.000 1.186 22 V CB -0.117 31.670 31.823 -0.060 0.000 0.895 22 V HN 0.791 nan 8.190 nan 0.000 0.490 23 D N 1.109 121.468 120.400 -0.069 0.000 2.876 23 D HA -0.131 4.509 4.640 -0.001 0.000 0.196 23 D C 0.187 176.461 176.300 -0.043 0.000 1.014 23 D CA 0.903 54.871 54.000 -0.053 0.000 1.012 23 D CB -0.739 40.035 40.800 -0.043 0.000 1.080 23 D HN 0.736 nan 8.370 nan 0.000 0.438 24 D N 1.473 121.843 120.400 -0.050 0.000 2.458 24 D HA 0.202 4.841 4.640 -0.001 0.000 0.243 24 D C -2.227 174.048 176.300 -0.041 0.000 1.146 24 D CA -0.561 53.408 54.000 -0.051 0.000 0.877 24 D CB 0.557 41.315 40.800 -0.069 0.000 1.176 24 D HN 0.090 nan 8.370 nan 0.000 0.461 25 P HA 0.250 nan 4.420 nan 0.000 0.281 25 P C -0.628 176.675 177.300 0.006 0.000 1.252 25 P CA -0.218 62.884 63.100 0.002 0.000 0.778 25 P CB 0.691 32.394 31.700 0.005 0.000 0.895 26 L N 3.161 124.425 121.223 0.069 0.000 2.381 26 L HA 0.535 4.874 4.340 -0.001 0.000 0.268 26 L C -0.498 176.492 176.870 0.200 0.000 0.997 26 L CA -1.077 53.831 54.840 0.114 0.000 0.818 26 L CB 2.101 44.237 42.059 0.130 0.000 1.310 26 L HN 0.184 nan 8.230 nan 0.000 0.416 27 L N 3.834 125.196 121.223 0.231 0.000 2.313 27 L HA 0.439 4.779 4.340 -0.001 0.000 0.273 27 L C -0.680 176.322 176.870 0.220 0.000 1.028 27 L CA -0.270 54.714 54.840 0.241 0.000 0.871 27 L CB 1.286 43.518 42.059 0.289 0.000 1.242 27 L HN 0.265 nan 8.230 nan 0.000 0.434 28 V N 5.873 125.900 119.914 0.190 0.000 2.405 28 V HA 0.161 4.280 4.120 -0.001 0.000 0.264 28 V C 1.080 177.178 176.094 0.007 0.000 1.048 28 V CA 0.034 62.360 62.300 0.043 0.000 0.966 28 V CB 0.620 32.290 31.823 -0.254 0.000 1.015 28 V HN 0.803 nan 8.190 nan 0.000 0.477 29 E N 3.894 124.102 120.200 0.013 0.000 2.190 29 E HA 0.114 4.464 4.350 -0.001 0.000 0.191 29 E C -0.013 176.559 176.600 -0.046 0.000 0.978 29 E CA 0.334 56.733 56.400 -0.001 0.000 0.839 29 E CB 0.502 30.216 29.700 0.024 0.000 0.787 29 E HN 0.429 nan 8.360 nan 0.000 0.473 30 L N 0.794 121.967 121.223 -0.083 0.000 2.505 30 L HA 0.227 4.566 4.340 -0.001 0.000 0.266 30 L C -1.668 175.098 176.870 -0.174 0.000 0.954 30 L CA -0.354 54.425 54.840 -0.101 0.000 0.852 30 L CB 2.114 44.143 42.059 -0.049 0.000 1.282 30 L HN -0.225 nan 8.230 nan 0.000 0.403 31 Q N 4.355 124.036 119.800 -0.199 0.000 2.569 31 Q HA 0.658 4.998 4.340 -0.001 0.000 0.226 31 Q C 0.020 176.007 176.000 -0.022 0.000 1.136 31 Q CA -0.515 55.170 55.803 -0.197 0.000 0.947 31 Q CB 1.283 29.851 28.738 -0.283 0.000 1.218 31 Q HN 0.826 nan 8.270 nan 0.000 0.547 32 A N 1.813 124.653 122.820 0.033 0.000 2.448 32 A HA -0.004 4.316 4.320 -0.001 0.000 0.239 32 A C 0.888 178.430 177.584 -0.069 0.000 1.080 32 A CA -0.150 51.883 52.037 -0.006 0.000 0.779 32 A CB 0.361 19.374 19.000 0.022 0.000 1.026 32 A HN 0.800 nan 8.150 nan 0.000 0.499 33 E N 0.515 120.643 120.200 -0.120 0.000 2.418 33 E HA -0.089 4.261 4.350 -0.001 0.000 0.197 33 E C 0.319 176.673 176.600 -0.410 0.000 1.026 33 E CA 1.053 57.309 56.400 -0.239 0.000 0.862 33 E CB -0.080 29.526 29.700 -0.157 0.000 0.799 33 E HN 0.678 nan 8.360 nan 0.000 0.518 34 D N -0.060 120.215 120.400 -0.209 0.000 2.336 34 D HA -0.107 4.533 4.640 -0.001 0.000 0.228 34 D C -0.541 175.813 176.300 0.090 0.000 1.120 34 D CA -0.835 53.117 54.000 -0.080 0.000 0.839 34 D CB -0.606 40.248 40.800 0.090 0.000 0.932 34 D HN 0.182 nan 8.370 nan 0.000 0.509 35 Y N -2.441 117.902 120.300 0.072 0.000 4.032 35 Y HA -0.191 4.358 4.550 -0.000 0.000 0.230 35 Y C -0.657 175.074 175.900 -0.283 0.000 1.202 35 Y CA -0.044 57.992 58.100 -0.107 0.000 1.878 35 Y CB -2.741 35.659 38.460 -0.101 0.000 1.586 35 Y HN 0.175 nan 8.280 nan 0.000 0.673 36 W N -0.523 120.685 121.300 -0.153 0.000 2.736 36 W HA 0.680 5.340 4.660 -0.000 0.000 0.335 36 W C -0.447 175.959 176.519 -0.189 0.000 1.059 36 W CA -0.931 56.258 57.345 -0.259 0.000 1.226 36 W CB 0.885 30.247 29.460 -0.165 0.000 1.416 36 W HN -0.207 nan 8.180 nan 0.000 0.505 37 Y N 1.718 121.749 120.300 -0.449 0.000 2.387 37 Y HA 0.347 4.897 4.550 -0.001 0.000 0.336 37 Y C 0.268 175.935 175.900 -0.388 0.000 1.067 37 Y CA -2.161 55.598 58.100 -0.569 0.000 1.114 37 Y CB 1.310 39.135 38.460 -1.060 0.000 1.208 37 Y HN 0.339 nan 8.280 nan 0.000 0.458 38 E N 2.127 122.315 120.200 -0.020 0.000 2.134 38 E HA 0.744 5.094 4.350 -0.001 0.000 0.278 38 E C -0.865 175.798 176.600 0.104 0.000 0.959 38 E CA -0.688 55.747 56.400 0.057 0.000 0.783 38 E CB 1.708 31.429 29.700 0.035 0.000 1.095 38 E HN 0.664 nan 8.360 nan 0.000 0.399 39 A N 2.866 125.825 122.820 0.232 0.000 2.588 39 A HA 0.503 4.822 4.320 -0.001 0.000 0.290 39 A C -2.095 175.678 177.584 0.314 0.000 1.136 39 A CA -0.711 51.497 52.037 0.286 0.000 0.681 39 A CB 1.142 20.396 19.000 0.424 0.000 1.282 39 A HN 0.581 nan 8.150 nan 0.000 0.421 40 Y N 2.038 122.427 120.300 0.149 0.000 2.335 40 Y HA 0.538 5.088 4.550 -0.000 0.000 0.338 40 Y C 0.159 176.124 175.900 0.108 0.000 0.977 40 Y CA -0.982 57.185 58.100 0.112 0.000 1.114 40 Y CB 1.082 39.590 38.460 0.080 0.000 1.182 40 Y HN 0.821 nan 8.280 nan 0.000 0.463 44 T N -2.405 112.075 114.554 -0.123 0.000 3.051 44 T HA 0.258 4.608 4.350 -0.001 0.000 0.255 44 T C 1.400 176.050 174.700 -0.083 0.000 1.085 44 T CA 1.155 63.207 62.100 -0.080 0.000 1.109 44 T CB 0.818 69.651 68.868 -0.059 0.000 0.921 44 T HN 0.611 nan 8.240 nan 0.000 0.488 45 G N 1.348 110.020 108.800 -0.213 0.000 2.159 45 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.256 45 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.256 45 G C 0.283 175.204 174.900 0.035 0.000 0.977 45 G CA 0.045 45.085 45.100 -0.100 0.000 0.652 45 G HN 1.177 nan 8.290 nan 0.000 0.531 46 A N -0.379 122.406 122.820 -0.058 0.000 2.271 46 A HA 0.883 5.203 4.320 -0.001 0.000 0.288 46 A C 0.584 178.241 177.584 0.120 0.000 1.094 46 A CA -0.163 51.910 52.037 0.060 0.000 0.828 46 A CB 0.702 19.727 19.000 0.042 0.000 1.091 46 A HN 0.467 nan 8.150 nan 0.000 0.493 47 R N -0.626 119.980 120.500 0.177 0.000 2.750 47 R HA 0.687 5.027 4.340 -0.001 0.000 0.281 47 R C -0.028 176.380 176.300 0.181 0.000 0.972 47 R CA 0.098 56.325 56.100 0.212 0.000 0.912 47 R CB 2.442 32.870 30.300 0.212 0.000 1.187 47 R HN 1.230 nan 8.270 nan 0.000 0.464 48 G N 0.275 109.203 108.800 0.213 0.000 2.323 48 G HA2 0.312 4.272 3.960 -0.001 0.000 0.291 48 G HA3 0.312 4.272 3.960 -0.001 0.000 0.291 48 G C -1.499 173.569 174.900 0.280 0.000 1.278 48 G CA -0.342 44.890 45.100 0.220 0.000 0.860 48 G HN 0.510 nan 8.290 nan 0.000 0.504 49 V N -1.589 118.510 119.914 0.308 0.000 2.919 49 V HA 1.005 5.125 4.120 -0.001 0.000 0.316 49 V C -0.391 176.056 176.094 0.589 0.000 1.077 49 V CA -0.846 61.657 62.300 0.339 0.000 0.977 49 V CB 1.177 33.125 31.823 0.209 0.000 1.039 49 V HN 1.873 nan 8.190 nan 0.000 0.441 50 F N -0.346 119.823 119.950 0.365 0.000 2.713 50 F HA 0.933 5.459 4.527 -0.001 0.000 0.311 50 F C -3.317 172.195 175.800 -0.479 0.000 1.141 50 F CA -2.859 55.109 58.000 -0.054 0.000 0.939 50 F CB 1.032 39.946 39.000 -0.143 0.000 1.325 50 F HN 0.332 nan 8.300 nan 0.000 0.453 51 P HA 0.216 nan 4.420 nan 0.000 0.267 51 P C 0.322 177.181 177.300 -0.735 0.000 1.209 51 P CA 0.500 62.894 63.100 -1.177 0.000 0.763 51 P CB 1.213 32.111 31.700 -1.337 0.000 0.816 52 A N 3.531 125.779 122.820 -0.954 0.000 1.927 52 A HA -0.254 4.066 4.320 -0.001 0.000 0.220 52 A C 1.320 178.455 177.584 -0.748 0.000 1.185 52 A CA 1.792 53.016 52.037 -1.355 0.000 0.639 52 A CB -1.796 16.352 19.000 -1.420 0.000 0.820 52 A HN 0.576 nan 8.150 nan 0.000 0.451 53 Y N -2.562 117.598 120.300 -0.232 0.000 2.578 53 Y HA -0.014 4.535 4.550 -0.001 0.000 0.297 53 Y C 1.293 177.389 175.900 0.327 0.000 1.176 53 Y CA 0.356 58.479 58.100 0.038 0.000 1.315 53 Y CB -0.269 38.201 38.460 0.017 0.000 1.031 53 Y HN 0.415 nan 8.280 nan 0.000 0.524 54 Y N -0.465 119.920 120.300 0.143 0.000 2.490 54 Y HA 0.489 5.039 4.550 -0.000 0.000 0.281 54 Y C 0.869 176.837 175.900 0.112 0.000 1.174 54 Y CA -0.734 57.501 58.100 0.225 0.000 1.295 54 Y CB -0.214 38.291 38.460 0.075 0.000 1.062 54 Y HN -0.043 nan 8.280 nan 0.000 0.522 55 A N 0.318 123.311 122.820 0.288 0.000 2.539 55 A HA 0.771 5.090 4.320 -0.001 0.000 0.296 55 A C -0.907 176.839 177.584 0.271 0.000 1.073 55 A CA -0.730 51.451 52.037 0.240 0.000 0.700 55 A CB 1.299 20.521 19.000 0.370 0.000 1.296 55 A HN 0.167 nan 8.150 nan 0.000 0.405 56 I N -1.332 119.380 120.570 0.236 0.000 2.740 56 I HA 0.679 4.849 4.170 -0.001 0.000 0.303 56 I C 0.081 176.310 176.117 0.187 0.000 1.044 56 I CA -0.815 60.609 61.300 0.207 0.000 1.064 56 I CB 2.020 40.068 38.000 0.079 0.000 1.249 56 I HN 0.888 nan 8.210 nan 0.000 0.433 57 E N 3.967 124.207 120.200 0.066 0.000 2.390 57 E HA 0.460 4.809 4.350 -0.001 0.000 0.261 57 E C -0.554 175.976 176.600 -0.116 0.000 1.076 57 E CA -0.777 55.491 56.400 -0.221 0.000 0.905 57 E CB 1.689 31.276 29.700 -0.188 0.000 0.984 57 E HN 0.623 nan 8.360 nan 0.000 0.427 58 V N -1.514 118.311 119.914 -0.149 0.000 3.103 58 V HA 0.512 4.632 4.120 -0.001 0.000 0.318 58 V C -0.087 175.964 176.094 -0.071 0.000 1.114 58 V CA -0.432 61.824 62.300 -0.074 0.000 1.020 58 V CB 1.161 32.956 31.823 -0.047 0.000 1.085 58 V HN 0.959 nan 8.190 nan 0.000 0.446 59 T N -0.447 114.082 114.554 -0.042 0.000 3.860 59 T HA -0.163 4.187 4.350 -0.001 0.000 0.378 59 T C 0.049 174.730 174.700 -0.033 0.000 0.761 59 T CA 1.298 63.378 62.100 -0.033 0.000 2.004 59 T CB -1.705 67.143 68.868 -0.034 0.000 1.778 59 T HN 1.307 nan 8.240 nan 0.000 0.801 60 K N 0.000 120.384 120.400 -0.026 0.000 0.000 60 K HA 0.000 4.320 4.320 -0.001 0.000 0.000 60 K CA 0.000 56.276 56.287 -0.019 0.000 0.000 60 K CB 0.000 32.493 32.500 -0.012 0.000 0.000 60 K HN 0.000 nan 8.250 nan 0.000 0.000