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 1s0y_1_C DATA FIRST_RESID 2 DATA SEQUENCE PMISCDMRYG RTDEQKRALS AGLLRVISEA TGEPRENIFF VIREGSGINF DATA SEQUENCE VEHGEHLPDY 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.378 177.300 0.130 0.000 1.155 2 P CA 0.000 63.144 63.100 0.073 0.000 0.800 2 P CB 0.000 31.726 31.700 0.044 0.000 0.726 3 M N 1.811 121.498 119.600 0.145 0.000 2.393 3 M HA 0.621 5.101 4.480 0.000 0.000 0.316 3 M C -0.811 175.596 176.300 0.179 0.000 1.087 3 M CA -0.321 55.125 55.300 0.244 0.000 0.937 3 M CB 1.717 34.476 32.600 0.265 0.000 1.668 3 M HN 0.153 nan 8.290 nan 0.000 0.438 4 I N 1.434 122.122 120.570 0.197 0.000 2.730 4 I HA 0.715 4.885 4.170 0.000 0.000 0.298 4 I C -0.606 175.676 176.117 0.274 0.000 1.089 4 I CA -0.564 60.840 61.300 0.173 0.000 1.041 4 I CB 2.220 40.254 38.000 0.056 0.000 1.235 4 I HN 0.826 nan 8.210 nan 0.000 0.423 5 S N 3.051 118.887 115.700 0.226 0.000 2.541 5 S HA 0.573 5.043 4.470 0.000 0.000 0.280 5 S C -1.040 173.678 174.600 0.196 0.000 1.112 5 S CA -0.711 57.599 58.200 0.184 0.000 0.925 5 S CB 1.948 65.220 63.200 0.119 0.000 1.067 5 S HN 0.754 nan 8.310 nan 0.000 0.479 6 C N 3.056 122.456 119.300 0.167 0.000 2.344 6 C HA 0.522 4.982 4.460 0.000 0.000 0.326 6 C C -1.017 174.033 174.990 0.100 0.000 1.201 6 C CA -0.456 58.657 59.018 0.157 0.000 1.410 6 C CB -0.597 27.288 27.740 0.242 0.000 2.070 6 C HN 0.947 nan 8.230 nan 0.000 0.445 7 D N 6.791 127.274 120.400 0.138 0.000 2.347 7 D HA 0.375 5.015 4.640 0.000 0.000 0.235 7 D C -0.166 176.341 176.300 0.346 0.000 1.149 7 D CA 0.418 54.552 54.000 0.223 0.000 0.850 7 D CB 1.159 42.063 40.800 0.174 0.000 1.061 7 D HN 0.630 nan 8.370 nan 0.000 0.487 8 M N 1.191 120.934 119.600 0.239 0.000 2.658 8 M HA 0.354 4.834 4.480 0.000 0.000 0.295 8 M C 0.241 176.379 176.300 -0.271 0.000 1.248 8 M CA -0.853 54.380 55.300 -0.111 0.000 0.843 8 M CB 2.901 35.409 32.600 -0.153 0.000 1.749 8 M HN -0.011 nan 8.290 nan 0.000 0.464 9 R N 0.224 120.313 120.500 -0.684 0.000 2.641 9 R HA 0.191 4.531 4.340 0.000 0.000 0.269 9 R C -0.844 175.392 176.300 -0.106 0.000 1.074 9 R CA -0.185 55.652 56.100 -0.438 0.000 1.133 9 R CB 0.568 30.625 30.300 -0.405 0.000 1.029 9 R HN 0.507 nan 8.270 nan 0.000 0.488 10 Y N -0.138 120.140 120.300 -0.038 0.000 2.379 10 Y HA 0.236 4.786 4.550 -0.000 0.000 0.337 10 Y C 1.190 177.129 175.900 0.064 0.000 1.238 10 Y CA 1.704 59.812 58.100 0.013 0.000 1.405 10 Y CB 1.007 39.497 38.460 0.050 0.000 1.310 10 Y HN 0.814 nan 8.280 nan 0.000 0.569 11 G N 2.985 111.455 108.800 -0.550 0.000 2.480 11 G HA2 -0.191 3.769 3.960 0.000 0.000 0.193 11 G HA3 -0.191 3.769 3.960 0.000 0.000 0.193 11 G C -0.046 174.807 174.900 -0.079 0.000 1.004 11 G CA -0.505 44.501 45.100 -0.158 0.000 0.696 11 G HN 0.621 nan 8.290 nan 0.000 0.478 12 R N 2.287 122.681 120.500 -0.176 0.000 2.643 12 R HA 0.522 4.862 4.340 0.000 0.000 0.270 12 R C 1.287 177.514 176.300 -0.121 0.000 1.061 12 R CA 0.799 56.828 56.100 -0.119 0.000 1.107 12 R CB 0.387 30.574 30.300 -0.188 0.000 0.999 12 R HN 0.484 nan 8.270 nan 0.000 0.460 13 T N -1.222 113.298 114.554 -0.056 0.000 2.828 13 T HA 0.097 4.447 4.350 0.000 0.000 0.290 13 T C 0.569 175.236 174.700 -0.053 0.000 1.019 13 T CA -0.769 61.300 62.100 -0.052 0.000 1.031 13 T CB 0.771 69.626 68.868 -0.020 0.000 1.001 13 T HN 0.416 nan 8.240 nan 0.000 0.531 14 D N 1.015 121.389 120.400 -0.044 0.000 2.182 14 D HA 0.009 4.649 4.640 0.000 0.000 0.201 14 D C 2.506 178.794 176.300 -0.021 0.000 0.986 14 D CA 1.854 55.833 54.000 -0.034 0.000 0.847 14 D CB -0.526 40.260 40.800 -0.024 0.000 0.942 14 D HN 0.901 nan 8.370 nan 0.000 0.467 15 E N 0.778 120.968 120.200 -0.015 0.000 2.047 15 E HA -0.220 4.130 4.350 0.000 0.000 0.191 15 E C 1.956 178.553 176.600 -0.007 0.000 0.987 15 E CA 1.333 57.728 56.400 -0.008 0.000 0.799 15 E CB -0.920 28.777 29.700 -0.005 0.000 0.752 15 E HN 0.428 nan 8.360 nan 0.000 0.449 16 Q N -0.274 119.519 119.800 -0.012 0.000 2.084 16 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 16 Q C 2.481 178.477 176.000 -0.006 0.000 0.978 16 Q CA 1.695 57.490 55.803 -0.013 0.000 0.844 16 Q CB -0.141 28.583 28.738 -0.023 0.000 0.898 16 Q HN 0.476 nan 8.270 nan 0.000 0.426 17 K N 0.509 120.903 120.400 -0.011 0.000 2.147 17 K HA -0.145 4.175 4.320 0.000 0.000 0.205 17 K C 2.035 178.670 176.600 0.058 0.000 1.049 17 K CA 1.200 57.496 56.287 0.014 0.000 0.936 17 K CB -0.066 32.419 32.500 -0.026 0.000 0.722 17 K HN 0.256 nan 8.250 nan 0.000 0.446 18 R N -0.011 120.507 120.500 0.030 0.000 2.246 18 R HA 0.159 4.499 4.340 0.000 0.000 0.199 18 R C 1.927 178.242 176.300 0.025 0.000 0.984 18 R CA 0.898 57.021 56.100 0.038 0.000 1.015 18 R CB -0.076 30.235 30.300 0.019 0.000 0.930 18 R HN 0.013 nan 8.270 nan 0.000 0.475 19 A N 1.812 124.640 122.820 0.013 0.000 2.016 19 A HA 0.073 4.393 4.320 0.000 0.000 0.217 19 A C 2.112 179.689 177.584 -0.011 0.000 1.162 19 A CA 0.326 52.361 52.037 -0.003 0.000 0.662 19 A CB -0.254 18.742 19.000 -0.006 0.000 0.812 19 A HN 0.302 nan 8.150 nan 0.000 0.450 20 L N 0.297 121.527 121.223 0.012 0.000 2.044 20 L HA -0.141 4.199 4.340 0.000 0.000 0.205 20 L C 2.988 179.821 176.870 -0.063 0.000 1.075 20 L CA 1.950 56.791 54.840 0.003 0.000 0.747 20 L CB -0.331 41.779 42.059 0.085 0.000 0.903 20 L HN 0.598 nan 8.230 nan 0.000 0.435 21 S N -0.167 115.562 115.700 0.048 0.000 2.382 21 S HA -0.145 4.325 4.470 0.000 0.000 0.228 21 S C 2.062 176.591 174.600 -0.118 0.000 1.027 21 S CA 0.891 59.064 58.200 -0.045 0.000 0.991 21 S CB -0.481 62.865 63.200 0.244 0.000 0.823 21 S HN 0.447 nan 8.310 nan 0.000 0.469 22 A N 1.832 124.620 122.820 -0.053 0.000 1.898 22 A HA 0.278 4.598 4.320 0.000 0.000 0.216 22 A C 2.396 179.931 177.584 -0.081 0.000 1.181 22 A CA 1.434 53.439 52.037 -0.054 0.000 0.620 22 A CB -1.699 17.285 19.000 -0.027 0.000 0.819 22 A HN 0.653 nan 8.150 nan 0.000 0.442 23 G N -0.438 108.308 108.800 -0.089 0.000 2.402 23 G HA2 -0.072 3.888 3.960 0.000 0.000 0.216 23 G HA3 -0.072 3.888 3.960 0.000 0.000 0.216 23 G C 1.377 176.195 174.900 -0.136 0.000 1.162 23 G CA 1.115 46.159 45.100 -0.094 0.000 0.777 23 G HN 0.334 nan 8.290 nan 0.000 0.539 24 L N -0.160 120.929 121.223 -0.223 0.000 2.072 24 L HA 0.169 4.509 4.340 0.000 0.000 0.205 24 L C 2.727 179.448 176.870 -0.247 0.000 1.079 24 L CA 0.850 55.513 54.840 -0.295 0.000 0.752 24 L CB -0.806 40.914 42.059 -0.564 0.000 0.906 24 L HN 0.082 nan 8.230 nan 0.000 0.436 25 L N -0.785 120.300 121.223 -0.230 0.000 2.046 25 L HA -0.164 4.177 4.340 0.000 0.000 0.208 25 L C 2.704 179.518 176.870 -0.093 0.000 1.077 25 L CA 1.480 56.233 54.840 -0.145 0.000 0.747 25 L CB -0.846 41.152 42.059 -0.102 0.000 0.896 25 L HN 0.250 nan 8.230 nan 0.000 0.432 26 R N -0.110 120.339 120.500 -0.085 0.000 2.082 26 R HA -0.183 4.157 4.340 0.000 0.000 0.234 26 R C 2.316 178.583 176.300 -0.056 0.000 1.136 26 R CA 2.481 58.546 56.100 -0.059 0.000 0.935 26 R CB -0.468 29.801 30.300 -0.052 0.000 0.842 26 R HN 0.318 nan 8.270 nan 0.000 0.430 27 V N -0.821 119.053 119.914 -0.067 0.000 2.295 27 V HA -0.183 3.937 4.120 0.000 0.000 0.246 27 V C 2.200 178.262 176.094 -0.053 0.000 1.049 27 V CA 1.713 63.979 62.300 -0.056 0.000 1.024 27 V CB -0.684 31.103 31.823 -0.060 0.000 0.648 27 V HN 0.228 nan 8.190 nan 0.000 0.447 28 I N 1.158 121.687 120.570 -0.068 0.000 2.286 28 I HA -0.170 4.000 4.170 0.000 0.000 0.248 28 I C 2.918 179.013 176.117 -0.036 0.000 1.115 28 I CA 1.987 63.255 61.300 -0.053 0.000 1.392 28 I CB -0.663 37.297 38.000 -0.067 0.000 1.065 28 I HN 0.456 nan 8.210 nan 0.000 0.418 29 S N -0.056 115.622 115.700 -0.038 0.000 2.356 29 S HA -0.220 4.250 4.470 0.000 0.000 0.223 29 S C 2.026 176.614 174.600 -0.019 0.000 1.032 29 S CA 1.638 59.824 58.200 -0.024 0.000 1.005 29 S CB -0.218 62.967 63.200 -0.025 0.000 0.867 29 S HN 0.502 nan 8.310 nan 0.000 0.449 30 E N 0.556 120.742 120.200 -0.023 0.000 2.051 30 E HA -0.069 4.281 4.350 0.000 0.000 0.192 30 E C 2.372 178.963 176.600 -0.015 0.000 0.991 30 E CA 1.059 57.448 56.400 -0.018 0.000 0.799 30 E CB -0.298 29.390 29.700 -0.020 0.000 0.748 30 E HN 0.626 nan 8.360 nan 0.000 0.449 31 A N 0.504 123.313 122.820 -0.018 0.000 1.969 31 A HA -0.104 4.216 4.320 0.000 0.000 0.218 31 A C 2.209 179.787 177.584 -0.010 0.000 1.169 31 A CA 1.492 53.520 52.037 -0.014 0.000 0.635 31 A CB -0.316 18.674 19.000 -0.017 0.000 0.810 31 A HN 0.139 nan 8.150 nan 0.000 0.445 32 T N -1.692 112.856 114.554 -0.010 0.000 3.051 32 T HA 0.350 4.700 4.350 0.000 0.000 0.255 32 T C 1.510 176.208 174.700 -0.003 0.000 1.085 32 T CA 1.064 63.161 62.100 -0.005 0.000 1.109 32 T CB 0.166 69.032 68.868 -0.003 0.000 0.921 32 T HN 1.319 nan 8.240 nan 0.000 0.488 33 G N 1.790 110.587 108.800 -0.004 0.000 2.184 33 G HA2 -0.252 3.708 3.960 0.000 0.000 0.264 33 G HA3 -0.252 3.708 3.960 0.000 0.000 0.264 33 G C 0.014 174.914 174.900 -0.000 0.000 0.975 33 G CA 0.312 45.411 45.100 -0.002 0.000 0.642 33 G HN 0.520 nan 8.290 nan 0.000 0.536 34 E N 2.022 122.223 120.200 0.001 0.000 2.259 34 E HA 0.501 4.851 4.350 0.000 0.000 0.281 34 E C -1.630 174.972 176.600 0.003 0.000 1.027 34 E CA -1.996 54.407 56.400 0.005 0.000 0.838 34 E CB 1.152 30.858 29.700 0.009 0.000 1.066 34 E HN 0.244 nan 8.360 nan 0.000 0.401 35 P HA 0.020 nan 4.420 nan 0.000 0.271 35 P C -0.069 177.236 177.300 0.008 0.000 1.218 35 P CA 0.002 63.105 63.100 0.006 0.000 0.780 35 P CB 0.882 32.587 31.700 0.008 0.000 0.901 36 R N 1.595 122.096 120.500 0.003 0.000 2.133 36 R HA -0.224 4.116 4.340 0.000 0.000 0.247 36 R C 2.396 178.708 176.300 0.019 0.000 1.151 36 R CA 2.482 58.583 56.100 0.002 0.000 0.971 36 R CB -1.128 29.170 30.300 -0.004 0.000 0.866 36 R HN 0.661 nan 8.270 nan 0.000 0.447 37 E N 1.133 121.348 120.200 0.025 0.000 2.333 37 E HA -0.127 4.223 4.350 0.000 0.000 0.198 37 E C 1.105 177.737 176.600 0.053 0.000 1.007 37 E CA 1.265 57.688 56.400 0.038 0.000 0.845 37 E CB -0.474 29.244 29.700 0.031 0.000 0.766 37 E HN 0.381 nan 8.360 nan 0.000 0.507 38 N N -0.670 118.058 118.700 0.047 0.000 2.268 38 N HA 0.193 4.933 4.740 0.000 0.000 0.204 38 N C -0.924 174.633 175.510 0.079 0.000 1.124 38 N CA -0.083 53.002 53.050 0.058 0.000 0.838 38 N CB 0.532 39.043 38.487 0.040 0.000 0.994 38 N HN 0.314 nan 8.380 nan 0.000 0.489 39 I N 1.041 121.659 120.570 0.080 0.000 2.330 39 I HA 0.208 4.378 4.170 0.000 0.000 0.286 39 I C -0.328 175.879 176.117 0.150 0.000 1.025 39 I CA -0.851 60.503 61.300 0.089 0.000 1.197 39 I CB 0.446 38.459 38.000 0.022 0.000 1.358 39 I HN -0.074 nan 8.210 nan 0.000 0.467 40 F N 8.007 128.002 119.950 0.075 0.000 2.399 40 F HA 0.582 5.109 4.527 -0.000 0.000 0.342 40 F C -1.000 174.921 175.800 0.202 0.000 1.106 40 F CA -0.590 57.474 58.000 0.106 0.000 1.196 40 F CB 0.737 39.778 39.000 0.070 0.000 1.163 40 F HN 0.292 nan 8.300 nan 0.000 0.547 41 F N 7.314 126.607 119.950 -1.095 0.000 2.557 41 F HA 0.607 5.134 4.527 -0.000 0.000 0.316 41 F C -2.039 173.215 175.800 -0.910 0.000 1.141 41 F CA -1.283 56.249 58.000 -0.780 0.000 0.922 41 F CB 1.158 39.946 39.000 -0.353 0.000 1.194 41 F HN 0.401 nan 8.300 nan 0.000 0.443 42 V N 7.708 127.076 119.914 -0.910 0.000 2.656 42 V HA 0.644 4.765 4.120 0.000 0.000 0.307 42 V C -1.029 174.663 176.094 -0.670 0.000 1.051 42 V CA -0.678 61.187 62.300 -0.725 0.000 0.893 42 V CB 2.075 33.780 31.823 -0.196 0.000 0.999 42 V HN 0.683 nan 8.190 nan 0.000 0.426 43 I N 6.745 126.968 120.570 -0.578 0.000 2.377 43 I HA 0.600 4.770 4.170 0.000 0.000 0.293 43 I C -0.058 175.978 176.117 -0.135 0.000 0.987 43 I CA -0.668 60.427 61.300 -0.342 0.000 1.185 43 I CB 1.693 39.492 38.000 -0.336 0.000 1.341 43 I HN 0.479 nan 8.210 nan 0.000 0.455 44 R N 5.478 125.959 120.500 -0.032 0.000 2.393 44 R HA 0.509 4.849 4.340 0.000 0.000 0.315 44 R C -0.959 175.408 176.300 0.112 0.000 0.952 44 R CA -0.733 55.389 56.100 0.036 0.000 0.842 44 R CB 2.142 32.470 30.300 0.046 0.000 1.163 44 R HN 0.599 nan 8.270 nan 0.000 0.450 45 E N 0.574 120.854 120.200 0.132 0.000 2.232 45 E HA 0.713 5.063 4.350 0.000 0.000 0.264 45 E C -0.106 176.651 176.600 0.263 0.000 0.973 45 E CA -0.920 55.607 56.400 0.212 0.000 0.849 45 E CB 2.176 32.014 29.700 0.229 0.000 1.198 45 E HN 0.690 nan 8.360 nan 0.000 0.407 46 G N 0.030 109.042 108.800 0.352 0.000 2.550 46 G HA2 0.304 4.264 3.960 0.000 0.000 0.293 46 G HA3 0.304 4.264 3.960 0.000 0.000 0.293 46 G C -0.990 174.106 174.900 0.328 0.000 1.402 46 G CA -0.766 44.528 45.100 0.323 0.000 0.784 46 G HN 0.376 nan 8.290 nan 0.000 0.482 47 S N -0.907 114.936 115.700 0.239 0.000 2.584 47 S HA 0.404 4.874 4.470 0.000 0.000 0.270 47 S C 1.783 176.551 174.600 0.281 0.000 1.346 47 S CA 0.322 58.638 58.200 0.193 0.000 1.018 47 S CB 1.322 64.594 63.200 0.120 0.000 0.899 47 S HN 1.262 nan 8.310 nan 0.000 0.542 48 G N 0.683 109.602 108.800 0.197 0.000 2.422 48 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 48 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 48 G C 1.117 176.182 174.900 0.276 0.000 1.146 48 G CA 0.321 45.538 45.100 0.194 0.000 0.769 48 G HN 0.708 nan 8.290 nan 0.000 0.547 49 I N 0.477 121.184 120.570 0.228 0.000 2.756 49 I HA -0.068 4.102 4.170 0.000 0.000 0.262 49 I C 1.757 178.072 176.117 0.331 0.000 1.225 49 I CA 0.532 61.983 61.300 0.252 0.000 1.472 49 I CB 0.011 38.071 38.000 0.100 0.000 1.094 49 I HN 0.012 nan 8.210 nan 0.000 0.454 50 N N 0.156 119.026 118.700 0.284 0.000 2.494 50 N HA 0.017 4.757 4.740 0.000 0.000 0.182 50 N C -0.599 174.878 175.510 -0.055 0.000 1.076 50 N CA 0.655 53.774 53.050 0.115 0.000 0.908 50 N CB 0.044 38.558 38.487 0.045 0.000 0.967 50 N HN 0.138 nan 8.380 nan 0.000 0.449 51 F N -0.343 119.639 119.950 0.054 0.000 2.482 51 F HA 0.464 4.991 4.527 0.001 0.000 0.331 51 F C -0.035 175.719 175.800 -0.077 0.000 1.115 51 F CA -1.070 56.923 58.000 -0.011 0.000 0.955 51 F CB 1.518 40.518 39.000 -0.001 0.000 1.136 51 F HN -0.410 nan 8.300 nan 0.000 0.452 52 V N 3.255 123.153 119.914 -0.027 0.000 2.443 52 V HA 0.410 4.530 4.120 0.000 0.000 0.293 52 V C -0.642 175.383 176.094 -0.114 0.000 1.021 52 V CA -0.814 61.383 62.300 -0.172 0.000 0.848 52 V CB 1.592 33.180 31.823 -0.392 0.000 0.998 52 V HN 0.647 nan 8.190 nan 0.000 0.424 53 E N 4.250 124.385 120.200 -0.109 0.000 2.199 53 E HA 0.452 4.802 4.350 0.000 0.000 0.265 53 E C -0.532 175.932 176.600 -0.227 0.000 0.882 53 E CA -0.736 55.505 56.400 -0.266 0.000 0.759 53 E CB 1.304 30.839 29.700 -0.275 0.000 1.148 53 E HN 0.823 nan 8.360 nan 0.000 0.412 54 H N 1.633 120.703 119.070 0.001 0.000 2.826 54 H HA -0.208 4.348 4.556 -0.000 0.000 0.306 54 H C 1.110 176.438 175.328 0.000 0.000 1.235 54 H CA 0.952 57.002 56.048 0.003 0.000 1.150 54 H CB -1.739 28.030 29.762 0.011 0.000 1.409 54 H HN 1.088 nan 8.280 nan 0.000 0.420 55 G N -1.556 107.269 108.800 0.042 0.000 2.257 55 G HA2 -0.278 3.682 3.960 0.000 0.000 0.267 55 G HA3 -0.278 3.682 3.960 0.000 0.000 0.267 55 G C 0.171 175.087 174.900 0.027 0.000 0.984 55 G CA 1.426 46.541 45.100 0.025 0.000 0.626 55 G HN 1.208 nan 8.290 nan 0.000 0.540 56 E N 1.475 121.705 120.200 0.049 0.000 2.191 56 E HA 0.642 4.992 4.350 0.000 0.000 0.278 56 E C 0.049 176.679 176.600 0.051 0.000 0.972 56 E CA -0.686 55.766 56.400 0.086 0.000 0.804 56 E CB 0.404 30.173 29.700 0.114 0.000 1.110 56 E HN 0.535 nan 8.360 nan 0.000 0.394 57 H N 0.693 119.801 119.070 0.063 0.000 2.690 57 H HA 0.263 4.819 4.556 0.000 0.000 0.365 57 H C 0.199 175.578 175.328 0.085 0.000 1.142 57 H CA -0.010 56.083 56.048 0.076 0.000 1.417 57 H CB 1.024 30.826 29.762 0.066 0.000 1.446 57 H HN 0.447 nan 8.280 nan 0.000 0.599 58 L N 3.824 125.174 121.223 0.212 0.000 2.379 58 L HA 0.271 4.611 4.340 0.000 0.000 0.269 58 L C -1.891 175.065 176.870 0.143 0.000 1.084 58 L CA -1.876 53.054 54.840 0.150 0.000 0.802 58 L CB 1.363 43.489 42.059 0.112 0.000 1.175 58 L HN 0.398 nan 8.230 nan 0.000 0.448 59 P HA 0.134 nan 4.420 nan 0.000 0.281 59 P C -1.168 176.187 177.300 0.092 0.000 1.249 59 P CA -0.648 62.504 63.100 0.087 0.000 0.810 59 P CB 0.972 32.711 31.700 0.065 0.000 1.008 60 D N 0.823 121.276 120.400 0.088 0.000 2.478 60 D HA -0.064 4.576 4.640 0.000 0.000 0.234 60 D C 0.207 176.580 176.300 0.122 0.000 1.154 60 D CA 0.694 54.759 54.000 0.108 0.000 0.874 60 D CB -0.047 40.807 40.800 0.089 0.000 1.198 60 D HN 0.303 nan 8.370 nan 0.000 0.455 61 Y N 0.000 120.308 120.300 0.013 0.000 2.660 61 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 61 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 61 Y CB 0.000 38.435 38.460 -0.042 0.000 1.050 61 Y HN 0.000 nan 8.280 nan 0.000 0.758