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 3ej9_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMISCDMRYG RTDEQKRALS AGLLRVISEA TGEPRENIFF VIREGSGINF DATA SEQUENCE VQHGEHLPDY VP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.379 177.300 0.131 0.000 1.155 1 P CA 0.000 63.146 63.100 0.076 0.000 0.800 1 P CB 0.000 31.731 31.700 0.052 0.000 0.726 2 M N 1.130 120.818 119.600 0.146 0.000 2.326 2 M HA 0.571 5.083 4.480 0.053 0.000 0.306 2 M C -0.805 175.606 176.300 0.185 0.000 1.054 2 M CA -0.058 55.386 55.300 0.239 0.000 0.922 2 M CB 1.928 34.689 32.600 0.268 0.000 1.632 2 M HN 0.160 nan 8.290 nan 0.000 0.436 3 I N 1.581 122.274 120.570 0.204 0.000 2.465 3 I HA 0.679 4.881 4.170 0.053 0.000 0.291 3 I C -0.429 175.855 176.117 0.278 0.000 1.014 3 I CA -0.607 60.814 61.300 0.202 0.000 1.093 3 I CB 2.167 40.251 38.000 0.139 0.000 1.267 3 I HN 0.759 nan 8.210 nan 0.000 0.431 4 S N 4.047 119.875 115.700 0.213 0.000 2.536 4 S HA 0.673 5.175 4.470 0.053 0.000 0.298 4 S C -0.942 173.771 174.600 0.188 0.000 1.083 4 S CA -0.749 57.537 58.200 0.143 0.000 0.995 4 S CB 1.979 65.233 63.200 0.089 0.000 1.058 4 S HN 0.769 nan 8.310 nan 0.000 0.488 5 C N 2.409 121.787 119.300 0.129 0.000 2.383 5 C HA 0.576 5.068 4.460 0.053 0.000 0.330 5 C C -1.107 173.931 174.990 0.079 0.000 1.168 5 C CA -0.483 58.625 59.018 0.149 0.000 1.374 5 C CB -0.801 27.098 27.740 0.265 0.000 2.014 5 C HN 1.012 nan 8.230 nan 0.000 0.439 6 D N 6.546 127.020 120.400 0.124 0.000 2.295 6 D HA 0.626 5.298 4.640 0.053 0.000 0.248 6 D C 0.134 176.600 176.300 0.277 0.000 1.154 6 D CA 0.447 54.572 54.000 0.208 0.000 0.857 6 D CB 0.924 41.850 40.800 0.211 0.000 1.117 6 D HN 0.801 nan 8.370 nan 0.000 0.468 7 M N -0.440 119.273 119.600 0.188 0.000 2.644 7 M HA 0.520 5.032 4.480 0.053 0.000 0.273 7 M C -1.112 174.941 176.300 -0.412 0.000 1.253 7 M CA -1.123 54.042 55.300 -0.225 0.000 0.852 7 M CB 1.943 34.419 32.600 -0.206 0.000 1.708 7 M HN -0.071 nan 8.290 nan 0.000 0.471 8 R N 1.063 121.078 120.500 -0.808 0.000 2.623 8 R HA 0.179 4.551 4.340 0.053 0.000 0.271 8 R C -0.907 175.305 176.300 -0.148 0.000 1.043 8 R CA -0.180 55.650 56.100 -0.451 0.000 1.083 8 R CB 0.280 30.355 30.300 -0.374 0.000 0.974 8 R HN 0.623 nan 8.270 nan 0.000 0.436 9 Y N 0.702 120.968 120.300 -0.057 0.000 2.683 9 Y HA 0.053 4.645 4.550 0.071 0.000 0.340 9 Y C 1.371 177.283 175.900 0.021 0.000 1.245 9 Y CA 2.108 60.201 58.100 -0.012 0.000 1.485 9 Y CB 0.668 39.152 38.460 0.041 0.000 1.328 9 Y HN 0.854 nan 8.280 nan 0.000 0.603 10 G N 3.218 111.599 108.800 -0.698 0.000 2.367 10 G HA2 -0.187 3.805 3.960 0.053 0.000 0.181 10 G HA3 -0.187 3.805 3.960 0.053 0.000 0.181 10 G C -0.034 174.781 174.900 -0.141 0.000 1.000 10 G CA -0.484 44.446 45.100 -0.283 0.000 0.693 10 G HN 0.610 nan 8.290 nan 0.000 0.480 11 R N 2.145 122.452 120.500 -0.323 0.000 2.643 11 R HA 0.515 4.887 4.340 0.053 0.000 0.270 11 R C 1.289 177.496 176.300 -0.155 0.000 1.061 11 R CA 0.823 56.787 56.100 -0.227 0.000 1.107 11 R CB 0.399 30.514 30.300 -0.307 0.000 0.999 11 R HN 0.443 nan 8.270 nan 0.000 0.460 12 T N -1.486 113.027 114.554 -0.069 0.000 2.828 12 T HA 0.090 4.472 4.350 0.053 0.000 0.290 12 T C 0.573 175.240 174.700 -0.056 0.000 1.019 12 T CA -0.823 61.245 62.100 -0.053 0.000 1.031 12 T CB 0.789 69.648 68.868 -0.016 0.000 1.001 12 T HN 0.410 nan 8.240 nan 0.000 0.531 13 D N 0.296 120.672 120.400 -0.041 0.000 2.123 13 D HA -0.102 4.570 4.640 0.053 0.000 0.196 13 D C 2.097 178.386 176.300 -0.019 0.000 0.992 13 D CA 1.150 55.133 54.000 -0.029 0.000 0.833 13 D CB -0.075 40.715 40.800 -0.016 0.000 0.954 13 D HN 0.627 nan 8.370 nan 0.000 0.455 14 E N 0.542 120.733 120.200 -0.014 0.000 2.077 14 E HA -0.171 4.211 4.350 0.053 0.000 0.193 14 E C 2.142 178.736 176.600 -0.010 0.000 0.989 14 E CA 0.747 57.142 56.400 -0.009 0.000 0.800 14 E CB -0.197 29.500 29.700 -0.005 0.000 0.746 14 E HN 0.507 nan 8.360 nan 0.000 0.452 15 Q N 0.454 120.243 119.800 -0.017 0.000 2.084 15 Q HA -0.123 4.249 4.340 0.053 0.000 0.202 15 Q C 2.135 178.122 176.000 -0.022 0.000 0.978 15 Q CA 1.190 56.979 55.803 -0.023 0.000 0.844 15 Q CB -0.048 28.668 28.738 -0.037 0.000 0.898 15 Q HN 0.174 nan 8.270 nan 0.000 0.426 16 K N 0.293 120.679 120.400 -0.023 0.000 2.097 16 K HA -0.105 4.247 4.320 0.053 0.000 0.205 16 K C 2.072 178.696 176.600 0.041 0.000 1.050 16 K CA 0.887 57.178 56.287 0.006 0.000 0.938 16 K CB -0.035 32.453 32.500 -0.020 0.000 0.718 16 K HN 0.102 nan 8.250 nan 0.000 0.442 17 R N 0.453 120.963 120.500 0.017 0.000 2.096 17 R HA -0.082 4.290 4.340 0.053 0.000 0.235 17 R C 2.379 178.683 176.300 0.007 0.000 1.127 17 R CA 1.279 57.390 56.100 0.018 0.000 0.968 17 R CB -0.315 29.989 30.300 0.007 0.000 0.861 17 R HN 0.180 nan 8.270 nan 0.000 0.440 18 A N 1.125 123.944 122.820 -0.003 0.000 1.898 18 A HA -0.131 4.221 4.320 0.053 0.000 0.216 18 A C 2.066 179.633 177.584 -0.029 0.000 1.181 18 A CA 0.888 52.916 52.037 -0.016 0.000 0.620 18 A CB -0.401 18.589 19.000 -0.016 0.000 0.819 18 A HN 0.225 nan 8.150 nan 0.000 0.442 19 L N 0.873 122.087 121.223 -0.016 0.000 2.017 19 L HA -0.164 4.208 4.340 0.053 0.000 0.208 19 L C 2.814 179.613 176.870 -0.118 0.000 1.073 19 L CA 2.902 57.721 54.840 -0.036 0.000 0.745 19 L CB -0.710 41.368 42.059 0.033 0.000 0.894 19 L HN 0.509 nan 8.230 nan 0.000 0.432 20 S N -0.406 115.276 115.700 -0.029 0.000 2.368 20 S HA -0.168 4.334 4.470 0.053 0.000 0.225 20 S C 2.149 176.650 174.600 -0.165 0.000 1.030 20 S CA 1.026 59.144 58.200 -0.136 0.000 0.999 20 S CB -1.123 62.169 63.200 0.153 0.000 0.844 20 S HN 0.537 nan 8.310 nan 0.000 0.459 21 A N 1.966 124.737 122.820 -0.081 0.000 1.883 21 A HA 0.180 4.532 4.320 0.053 0.000 0.217 21 A C 2.439 179.965 177.584 -0.097 0.000 1.186 21 A CA 1.742 53.736 52.037 -0.071 0.000 0.624 21 A CB -1.836 17.140 19.000 -0.040 0.000 0.822 21 A HN 0.691 nan 8.150 nan 0.000 0.444 22 G N -0.307 108.429 108.800 -0.107 0.000 2.421 22 G HA2 -0.142 3.850 3.960 0.053 0.000 0.216 22 G HA3 -0.142 3.850 3.960 0.053 0.000 0.216 22 G C 1.575 176.386 174.900 -0.148 0.000 1.171 22 G CA 1.019 46.054 45.100 -0.108 0.000 0.775 22 G HN 0.422 nan 8.290 nan 0.000 0.543 23 L N -0.395 120.685 121.223 -0.239 0.000 2.056 23 L HA -0.023 4.349 4.340 0.053 0.000 0.207 23 L C 2.794 179.516 176.870 -0.246 0.000 1.078 23 L CA 0.238 54.901 54.840 -0.296 0.000 0.749 23 L CB -0.393 41.338 42.059 -0.546 0.000 0.901 23 L HN 0.123 nan 8.230 nan 0.000 0.433 24 L N -0.272 120.806 121.223 -0.242 0.000 2.046 24 L HA -0.200 4.172 4.340 0.053 0.000 0.208 24 L C 2.708 179.522 176.870 -0.094 0.000 1.077 24 L CA 1.625 56.376 54.840 -0.148 0.000 0.747 24 L CB -0.856 41.137 42.059 -0.110 0.000 0.896 24 L HN 0.184 nan 8.230 nan 0.000 0.432 25 R N -0.273 120.175 120.500 -0.087 0.000 2.073 25 R HA -0.152 4.220 4.340 0.053 0.000 0.234 25 R C 2.246 178.512 176.300 -0.056 0.000 1.134 25 R CA 2.031 58.095 56.100 -0.060 0.000 0.952 25 R CB -0.216 30.052 30.300 -0.053 0.000 0.850 25 R HN 0.373 nan 8.270 nan 0.000 0.433 26 V N -1.226 118.646 119.914 -0.070 0.000 2.548 26 V HA -0.123 4.029 4.120 0.053 0.000 0.249 26 V C 2.234 178.297 176.094 -0.051 0.000 1.055 26 V CA 1.168 63.433 62.300 -0.057 0.000 1.065 26 V CB -0.514 31.273 31.823 -0.061 0.000 0.681 26 V HN 0.178 nan 8.190 nan 0.000 0.462 27 I N 1.066 121.598 120.570 -0.063 0.000 2.286 27 I HA -0.149 4.053 4.170 0.053 0.000 0.245 27 I C 2.862 178.961 176.117 -0.030 0.000 1.104 27 I CA 2.081 63.353 61.300 -0.046 0.000 1.397 27 I CB -1.074 36.892 38.000 -0.057 0.000 1.072 27 I HN 0.512 nan 8.210 nan 0.000 0.417 28 S N 0.332 116.012 115.700 -0.032 0.000 2.368 28 S HA -0.246 4.256 4.470 0.053 0.000 0.225 28 S C 2.005 176.595 174.600 -0.017 0.000 1.030 28 S CA 1.717 59.905 58.200 -0.020 0.000 0.999 28 S CB -0.147 63.041 63.200 -0.021 0.000 0.844 28 S HN 0.454 nan 8.310 nan 0.000 0.459 29 E N 0.020 120.207 120.200 -0.022 0.000 2.072 29 E HA -0.065 4.317 4.350 0.053 0.000 0.191 29 E C 2.106 178.697 176.600 -0.014 0.000 0.985 29 E CA 0.937 57.326 56.400 -0.018 0.000 0.801 29 E CB -0.308 29.379 29.700 -0.021 0.000 0.750 29 E HN 0.617 nan 8.360 nan 0.000 0.452 30 A N 0.246 123.056 122.820 -0.016 0.000 1.929 30 A HA -0.127 4.225 4.320 0.053 0.000 0.216 30 A C 2.328 179.908 177.584 -0.007 0.000 1.176 30 A CA 1.968 53.997 52.037 -0.012 0.000 0.628 30 A CB -0.615 18.377 19.000 -0.014 0.000 0.816 30 A HN 0.450 nan 8.150 nan 0.000 0.444 31 T N -5.127 109.423 114.554 -0.007 0.000 3.037 31 T HA 0.399 4.781 4.350 0.053 0.000 0.251 31 T C 1.462 176.161 174.700 -0.000 0.000 1.079 31 T CA 1.128 63.227 62.100 -0.002 0.000 1.067 31 T CB 0.164 69.032 68.868 0.001 0.000 0.948 31 T HN 1.665 nan 8.240 nan 0.000 0.496 32 G N 1.069 109.868 108.800 -0.002 0.000 2.155 32 G HA2 -0.256 3.736 3.960 0.053 0.000 0.257 32 G HA3 -0.256 3.736 3.960 0.053 0.000 0.257 32 G C -0.157 174.744 174.900 0.002 0.000 0.983 32 G CA 0.283 45.382 45.100 -0.001 0.000 0.676 32 G HN 0.763 nan 8.290 nan 0.000 0.528 33 E N 1.577 121.778 120.200 0.003 0.000 2.259 33 E HA 0.528 4.910 4.350 0.053 0.000 0.281 33 E C -1.572 175.031 176.600 0.006 0.000 1.027 33 E CA -2.037 54.368 56.400 0.007 0.000 0.838 33 E CB 1.222 30.929 29.700 0.012 0.000 1.066 33 E HN 0.226 nan 8.360 nan 0.000 0.401 34 P HA 0.078 nan 4.420 nan 0.000 0.272 34 P C -0.128 177.180 177.300 0.013 0.000 1.230 34 P CA -0.071 63.034 63.100 0.009 0.000 0.788 34 P CB 0.813 32.520 31.700 0.011 0.000 0.949 35 R N 0.674 121.180 120.500 0.010 0.000 2.159 35 R HA -0.169 4.203 4.340 0.053 0.000 0.237 35 R C 1.919 178.238 176.300 0.032 0.000 1.131 35 R CA 1.574 57.683 56.100 0.014 0.000 0.982 35 R CB -0.383 29.921 30.300 0.006 0.000 0.868 35 R HN 0.533 nan 8.270 nan 0.000 0.453 36 E N 0.220 120.438 120.200 0.030 0.000 2.171 36 E HA -0.174 4.208 4.350 0.053 0.000 0.197 36 E C 1.040 177.670 176.600 0.050 0.000 0.997 36 E CA 0.999 57.422 56.400 0.038 0.000 0.810 36 E CB -0.157 29.560 29.700 0.028 0.000 0.738 36 E HN 0.307 nan 8.360 nan 0.000 0.467 37 N N 0.118 118.846 118.700 0.046 0.000 2.279 37 N HA 0.118 4.890 4.740 0.053 0.000 0.226 37 N C -0.794 174.760 175.510 0.073 0.000 1.126 37 N CA -0.043 53.039 53.050 0.053 0.000 0.846 37 N CB 0.376 38.885 38.487 0.036 0.000 1.050 37 N HN 0.052 nan 8.380 nan 0.000 0.502 38 I N 0.979 121.602 120.570 0.088 0.000 2.465 38 I HA 0.318 4.520 4.170 0.053 0.000 0.291 38 I C -1.041 175.189 176.117 0.189 0.000 1.014 38 I CA -0.955 60.411 61.300 0.110 0.000 1.093 38 I CB 1.559 39.590 38.000 0.052 0.000 1.267 38 I HN -0.111 nan 8.210 nan 0.000 0.431 39 F N 7.387 127.381 119.950 0.074 0.000 2.508 39 F HA 0.682 5.244 4.527 0.058 0.000 0.325 39 F C -1.580 174.332 175.800 0.187 0.000 1.090 39 F CA -0.933 57.127 58.000 0.100 0.000 0.945 39 F CB 1.582 40.620 39.000 0.064 0.000 1.156 39 F HN 0.282 nan 8.300 nan 0.000 0.463 40 F N 6.783 126.119 119.950 -1.023 0.000 2.561 40 F HA 0.686 5.241 4.527 0.046 0.000 0.313 40 F C -2.088 173.134 175.800 -0.965 0.000 1.126 40 F CA -1.283 56.271 58.000 -0.743 0.000 0.918 40 F CB 1.465 40.261 39.000 -0.341 0.000 1.199 40 F HN 0.419 nan 8.300 nan 0.000 0.444 41 V N 7.787 127.083 119.914 -1.030 0.000 2.588 41 V HA 0.602 4.754 4.120 0.053 0.000 0.304 41 V C -0.958 174.642 176.094 -0.824 0.000 1.042 41 V CA -0.653 61.163 62.300 -0.806 0.000 0.877 41 V CB 1.920 33.594 31.823 -0.248 0.000 0.996 41 V HN 0.695 nan 8.190 nan 0.000 0.425 42 I N 7.037 127.185 120.570 -0.703 0.000 2.353 42 I HA 0.570 4.772 4.170 0.053 0.000 0.293 42 I C 0.155 176.171 176.117 -0.169 0.000 0.992 42 I CA -0.470 60.587 61.300 -0.405 0.000 1.268 42 I CB 1.363 39.159 38.000 -0.341 0.000 1.387 42 I HN 0.490 nan 8.210 nan 0.000 0.478 43 R N 5.554 126.018 120.500 -0.061 0.000 2.494 43 R HA 0.547 4.920 4.340 0.053 0.000 0.305 43 R C -1.015 175.343 176.300 0.097 0.000 0.959 43 R CA -0.771 55.341 56.100 0.020 0.000 0.864 43 R CB 2.104 32.425 30.300 0.035 0.000 1.159 43 R HN 0.577 nan 8.270 nan 0.000 0.446 44 E N 0.557 120.834 120.200 0.128 0.000 2.244 44 E HA 0.662 5.044 4.350 0.053 0.000 0.266 44 E C -0.413 176.339 176.600 0.253 0.000 0.914 44 E CA -0.899 55.627 56.400 0.210 0.000 0.794 44 E CB 2.475 32.334 29.700 0.267 0.000 1.210 44 E HN 0.711 nan 8.360 nan 0.000 0.414 45 G N 0.326 109.344 108.800 0.364 0.000 2.645 45 G HA2 0.336 4.328 3.960 0.053 0.000 0.292 45 G HA3 0.336 4.328 3.960 0.053 0.000 0.292 45 G C -0.910 174.204 174.900 0.358 0.000 1.415 45 G CA -0.703 44.587 45.100 0.316 0.000 0.785 45 G HN 0.383 nan 8.290 nan 0.000 0.483 46 S N -0.769 115.074 115.700 0.238 0.000 2.573 46 S HA 0.362 4.864 4.470 0.053 0.000 0.277 46 S C 1.823 176.610 174.600 0.313 0.000 1.346 46 S CA 0.317 58.644 58.200 0.212 0.000 1.034 46 S CB 1.314 64.587 63.200 0.121 0.000 0.879 46 S HN 1.183 nan 8.310 nan 0.000 0.528 47 G N 1.219 110.160 108.800 0.234 0.000 2.469 47 G HA2 -0.221 3.771 3.960 0.053 0.000 0.219 47 G HA3 -0.221 3.771 3.960 0.053 0.000 0.219 47 G C 1.233 176.310 174.900 0.296 0.000 1.150 47 G CA 0.733 45.977 45.100 0.239 0.000 0.763 47 G HN 0.664 nan 8.290 nan 0.000 0.561 48 I N 1.154 121.861 120.570 0.230 0.000 2.530 48 I HA -0.115 4.087 4.170 0.053 0.000 0.257 48 I C 1.637 177.931 176.117 0.294 0.000 1.179 48 I CA 0.960 62.411 61.300 0.251 0.000 1.440 48 I CB -0.086 37.992 38.000 0.130 0.000 1.087 48 I HN 0.001 nan 8.210 nan 0.000 0.440 49 N N -0.224 118.605 118.700 0.214 0.000 2.515 49 N HA 0.032 4.804 4.740 0.053 0.000 0.185 49 N C -0.552 174.815 175.510 -0.238 0.000 1.109 49 N CA 0.522 53.573 53.050 0.002 0.000 0.903 49 N CB -0.056 38.384 38.487 -0.079 0.000 0.969 49 N HN 0.208 nan 8.380 nan 0.000 0.450 50 F N -0.060 119.886 119.950 -0.006 0.000 2.467 50 F HA 0.431 4.998 4.527 0.067 0.000 0.336 50 F C -0.079 175.624 175.800 -0.162 0.000 1.123 50 F CA -0.974 56.988 58.000 -0.063 0.000 0.964 50 F CB 1.595 40.581 39.000 -0.024 0.000 1.136 50 F HN -0.391 nan 8.300 nan 0.000 0.447 51 V N 3.260 123.110 119.914 -0.106 0.000 2.409 51 V HA 0.457 4.609 4.120 0.053 0.000 0.290 51 V C -0.759 175.239 176.094 -0.161 0.000 1.017 51 V CA -0.713 61.428 62.300 -0.264 0.000 0.841 51 V CB 1.400 32.949 31.823 -0.458 0.000 1.003 51 V HN 0.661 nan 8.190 nan 0.000 0.426 52 Q N 3.903 123.574 119.800 -0.214 0.000 2.331 52 Q HA 0.412 4.784 4.340 0.053 0.000 0.267 52 Q C 0.577 176.257 176.000 -0.533 0.000 1.006 52 Q CA -0.361 55.306 55.803 -0.226 0.000 0.818 52 Q CB 0.678 29.323 28.738 -0.154 0.000 1.276 52 Q HN 0.964 nan 8.270 nan 0.000 0.450 53 H N 2.181 121.252 119.070 0.003 0.000 2.594 53 H HA -0.292 4.295 4.556 0.052 0.000 0.316 53 H C 0.609 175.941 175.328 0.006 0.000 1.107 53 H CA 1.079 57.130 56.048 0.005 0.000 1.133 53 H CB -1.926 27.844 29.762 0.012 0.000 1.459 53 H HN 1.232 nan 8.280 nan 0.000 0.411 54 G N -0.296 108.468 108.800 -0.060 0.000 2.205 54 G HA2 -0.313 3.679 3.960 0.053 0.000 0.261 54 G HA3 -0.313 3.679 3.960 0.053 0.000 0.261 54 G C -0.044 174.830 174.900 -0.043 0.000 0.980 54 G CA 0.506 45.589 45.100 -0.029 0.000 0.632 54 G HN 0.700 nan 8.290 nan 0.000 0.533 55 E N 1.063 121.166 120.200 -0.161 0.000 2.156 55 E HA 0.390 4.772 4.350 0.053 0.000 0.279 55 E C -0.086 176.454 176.600 -0.099 0.000 0.965 55 E CA -0.707 55.646 56.400 -0.078 0.000 0.789 55 E CB 0.623 30.263 29.700 -0.101 0.000 1.098 55 E HN 0.497 nan 8.360 nan 0.000 0.397 56 H N 3.138 122.192 119.070 -0.027 0.000 2.803 56 H HA 0.119 4.706 4.556 0.052 0.000 0.330 56 H C 0.246 175.589 175.328 0.025 0.000 1.057 56 H CA -0.000 56.054 56.048 0.011 0.000 1.458 56 H CB 0.738 30.513 29.762 0.023 0.000 1.470 56 H HN 0.278 nan 8.280 nan 0.000 0.560 57 L N 5.424 126.729 121.223 0.135 0.000 2.436 57 L HA 0.180 4.552 4.340 0.053 0.000 0.265 57 L C -1.687 175.252 176.870 0.115 0.000 1.168 57 L CA -1.825 53.075 54.840 0.101 0.000 0.815 57 L CB 0.424 42.534 42.059 0.085 0.000 1.109 57 L HN 0.425 nan 8.230 nan 0.000 0.462 58 P HA 0.112 nan 4.420 nan 0.000 0.276 58 P C -1.110 176.238 177.300 0.081 0.000 1.261 58 P CA -0.626 62.518 63.100 0.073 0.000 0.800 58 P CB 0.600 32.328 31.700 0.047 0.000 1.066 59 D N -0.205 120.243 120.400 0.081 0.000 2.449 59 D HA -0.021 4.651 4.640 0.053 0.000 0.236 59 D C -0.053 176.306 176.300 0.098 0.000 1.149 59 D CA 0.501 54.562 54.000 0.102 0.000 0.878 59 D CB -0.173 40.684 40.800 0.095 0.000 1.198 59 D HN 0.296 nan 8.370 nan 0.000 0.446 60 Y N 1.321 121.618 120.300 -0.005 0.000 2.411 60 Y HA 0.239 4.773 4.550 -0.027 0.000 0.333 60 Y C -0.356 175.536 175.900 -0.012 0.000 1.186 60 Y CA -0.092 57.990 58.100 -0.030 0.000 1.381 60 Y CB 0.601 39.020 38.460 -0.069 0.000 1.273 60 Y HN 0.033 nan 8.280 nan 0.000 0.546 61 V N 8.901 128.382 119.914 -0.722 0.000 2.350 61 V HA 0.315 4.467 4.120 0.053 0.000 0.285 61 V C -1.807 173.843 176.094 -0.740 0.000 1.014 61 V CA -1.531 60.462 62.300 -0.513 0.000 0.831 61 V CB 0.734 32.388 31.823 -0.282 0.000 1.000 61 V HN 0.780 nan 8.190 nan 0.000 0.433 62 P HA 0.000 nan 4.420 nan 0.000 0.000 62 P CA 0.000 63.005 63.100 -0.158 0.000 0.000 62 P CB 0.000 31.729 31.700 0.048 0.000 0.000