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 3huz_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MPRLKVKLVK SPIGYPKDQK AALKALGLRR LQQERVLEDT PAIRGNVEKV DATA SEQUENCE AHLVRVEVVE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 P HA 0.093 nan 4.420 nan 0.000 0.304 2 P C -0.670 176.625 177.300 -0.008 0.000 1.332 2 P CA -0.019 63.077 63.100 -0.007 0.000 0.807 2 P CB 0.366 32.062 31.700 -0.007 0.000 1.545 3 R N -0.816 119.680 120.500 -0.008 0.000 2.902 3 R HA 0.810 5.150 4.340 0.000 0.000 0.258 3 R C -1.344 174.950 176.300 -0.010 0.000 1.071 3 R CA -0.808 55.287 56.100 -0.009 0.000 1.024 3 R CB 0.599 30.895 30.300 -0.007 0.000 1.184 3 R HN 0.318 nan 8.270 nan 0.000 0.492 4 L N 1.018 122.234 121.223 -0.011 0.000 2.556 4 L HA 0.455 4.795 4.340 0.000 0.000 0.257 4 L C -1.649 175.213 176.870 -0.014 0.000 0.955 4 L CA -0.624 54.208 54.840 -0.013 0.000 0.850 4 L CB 2.259 44.309 42.059 -0.016 0.000 1.398 4 L HN 0.585 nan 8.230 nan 0.000 0.412 5 K N 3.199 123.590 120.400 -0.015 0.000 2.601 5 K HA 0.640 4.960 4.320 0.000 0.000 0.249 5 K C -1.500 175.089 176.600 -0.018 0.000 0.966 5 K CA -0.531 55.747 56.287 -0.015 0.000 0.827 5 K CB 2.008 34.501 32.500 -0.012 0.000 1.178 5 K HN 0.402 nan 8.250 nan 0.000 0.437 6 V N 0.006 119.908 119.914 -0.021 0.000 2.960 6 V HA 0.686 4.806 4.120 0.000 0.000 0.315 6 V C -0.864 175.216 176.094 -0.024 0.000 1.087 6 V CA -0.966 61.318 62.300 -0.026 0.000 0.982 6 V CB 1.872 33.673 31.823 -0.036 0.000 1.039 6 V HN 0.753 nan 8.190 nan 0.000 0.437 7 K N 1.850 122.236 120.400 -0.024 0.000 2.385 7 K HA 0.554 4.874 4.320 0.000 0.000 0.248 7 K C -1.569 175.017 176.600 -0.023 0.000 0.955 7 K CA -0.968 55.308 56.287 -0.019 0.000 0.816 7 K CB 2.386 34.878 32.500 -0.013 0.000 1.250 7 K HN 0.805 nan 8.250 nan 0.000 0.434 8 L N 6.294 127.507 121.223 -0.017 0.000 2.302 8 L HA 0.166 4.506 4.340 0.000 0.000 0.285 8 L C 0.471 177.339 176.870 -0.003 0.000 1.090 8 L CA 0.104 54.935 54.840 -0.015 0.000 0.866 8 L CB 0.740 42.793 42.059 -0.011 0.000 1.244 8 L HN 0.693 nan 8.230 nan 0.000 0.435 9 V N 1.754 121.667 119.914 -0.001 0.000 3.431 9 V HA 0.184 4.304 4.120 0.000 0.000 0.253 9 V C 1.139 177.249 176.094 0.026 0.000 1.184 9 V CA 0.044 62.351 62.300 0.011 0.000 1.104 9 V CB -0.052 31.776 31.823 0.009 0.000 0.799 9 V HN 0.601 nan 8.190 nan 0.000 0.462 10 K N 0.790 121.210 120.400 0.033 0.000 2.720 10 K HA 0.630 4.950 4.320 0.000 0.000 0.281 10 K C -0.156 176.487 176.600 0.071 0.000 1.019 10 K CA -0.230 56.096 56.287 0.066 0.000 1.088 10 K CB 1.611 34.167 32.500 0.093 0.000 1.449 10 K HN 0.215 nan 8.250 nan 0.000 0.542 11 S N -0.177 115.597 115.700 0.122 0.000 2.532 11 S HA 0.407 4.877 4.470 0.000 0.000 0.299 11 S C -2.274 172.442 174.600 0.194 0.000 1.105 11 S CA -1.938 56.337 58.200 0.125 0.000 1.018 11 S CB 1.312 64.578 63.200 0.110 0.000 1.021 11 S HN 0.483 nan 8.310 nan 0.000 0.483 12 P HA -0.036 nan 4.420 nan 0.000 0.211 12 P C -0.148 177.311 177.300 0.264 0.000 1.179 12 P CA 0.708 63.905 63.100 0.162 0.000 0.910 12 P CB -0.293 31.460 31.700 0.088 0.000 0.785 13 I N 0.127 120.786 120.570 0.149 0.000 3.298 13 I HA -0.022 4.148 4.170 0.000 0.000 0.327 13 I C 1.743 177.900 176.117 0.066 0.000 1.247 13 I CA 2.044 63.401 61.300 0.094 0.000 1.416 13 I CB -1.506 36.527 38.000 0.054 0.000 1.360 13 I HN 0.438 nan 8.210 nan 0.000 0.507 14 G N 3.595 112.399 108.800 0.007 0.000 2.231 14 G HA2 -0.231 3.729 3.960 0.000 0.000 0.206 14 G HA3 -0.231 3.729 3.960 0.000 0.000 0.206 14 G C -0.031 174.717 174.900 -0.252 0.000 0.996 14 G CA -0.638 44.376 45.100 -0.144 0.000 0.645 14 G HN 0.482 nan 8.290 nan 0.000 0.498 15 Y N 1.018 121.306 120.300 -0.021 0.000 2.496 15 Y HA 0.599 5.149 4.550 0.000 0.000 0.331 15 Y C -1.640 174.255 175.900 -0.007 0.000 1.140 15 Y CA -2.164 55.919 58.100 -0.028 0.000 1.166 15 Y CB 0.939 39.383 38.460 -0.026 0.000 1.249 15 Y HN -0.055 nan 8.280 nan 0.000 0.479 16 P HA -0.100 nan 4.420 nan 0.000 0.271 16 P C 0.411 177.764 177.300 0.088 0.000 1.212 16 P CA 0.104 63.265 63.100 0.101 0.000 0.788 16 P CB 0.783 32.541 31.700 0.097 0.000 0.865 17 K N 2.245 122.678 120.400 0.056 0.000 1.988 17 K HA -0.248 4.072 4.320 0.000 0.000 0.221 17 K C 1.622 178.248 176.600 0.043 0.000 1.053 17 K CA 2.510 58.824 56.287 0.043 0.000 0.959 17 K CB -1.011 31.508 32.500 0.031 0.000 0.728 17 K HN 0.652 nan 8.250 nan 0.000 0.447 18 D N 0.107 120.531 120.400 0.040 0.000 2.092 18 D HA -0.248 4.392 4.640 0.000 0.000 0.193 18 D C 1.578 177.900 176.300 0.036 0.000 0.994 18 D CA 1.621 55.640 54.000 0.033 0.000 0.828 18 D CB -0.815 40.003 40.800 0.030 0.000 0.963 18 D HN 0.458 nan 8.370 nan 0.000 0.450 19 Q N 0.224 120.055 119.800 0.053 0.000 2.389 19 Q HA -0.153 4.187 4.340 0.000 0.000 0.213 19 Q C 2.109 178.129 176.000 0.033 0.000 0.989 19 Q CA 1.153 56.985 55.803 0.048 0.000 0.891 19 Q CB -0.094 28.695 28.738 0.085 0.000 0.923 19 Q HN 0.468 nan 8.270 nan 0.000 0.455 20 K N -0.356 120.070 120.400 0.044 0.000 2.166 20 K HA 0.049 4.369 4.320 0.000 0.000 0.201 20 K C 2.065 178.677 176.600 0.020 0.000 1.052 20 K CA 0.676 56.985 56.287 0.037 0.000 0.969 20 K CB 0.076 32.605 32.500 0.048 0.000 0.761 20 K HN 0.086 nan 8.250 nan 0.000 0.459 21 A N 1.661 124.492 122.820 0.018 0.000 1.933 21 A HA -0.112 4.208 4.320 0.000 0.000 0.218 21 A C 2.341 179.926 177.584 0.002 0.000 1.175 21 A CA 1.769 53.812 52.037 0.010 0.000 0.628 21 A CB -0.638 18.369 19.000 0.011 0.000 0.814 21 A HN 0.313 nan 8.150 nan 0.000 0.444 22 A N -0.428 122.391 122.820 -0.001 0.000 1.927 22 A HA -0.163 4.157 4.320 0.000 0.000 0.220 22 A C 1.972 179.543 177.584 -0.021 0.000 1.185 22 A CA 2.023 54.051 52.037 -0.015 0.000 0.639 22 A CB -0.582 18.403 19.000 -0.025 0.000 0.820 22 A HN 0.442 nan 8.150 nan 0.000 0.451 23 L N -0.959 120.253 121.223 -0.019 0.000 2.240 23 L HA 0.019 4.359 4.340 0.000 0.000 0.211 23 L C 2.251 179.115 176.870 -0.010 0.000 1.106 23 L CA 1.977 56.805 54.840 -0.019 0.000 0.793 23 L CB -0.386 41.663 42.059 -0.017 0.000 0.927 23 L HN 0.477 nan 8.230 nan 0.000 0.446 24 K N -0.200 120.197 120.400 -0.004 0.000 2.366 24 K HA 0.026 4.346 4.320 0.000 0.000 0.198 24 K C 1.916 178.514 176.600 -0.004 0.000 1.044 24 K CA 0.958 57.244 56.287 -0.002 0.000 0.973 24 K CB 0.109 32.611 32.500 0.003 0.000 0.767 24 K HN 0.211 nan 8.250 nan 0.000 0.475 25 A N 0.707 123.523 122.820 -0.007 0.000 1.850 25 A HA 0.056 4.376 4.320 0.000 0.000 0.212 25 A C 1.817 179.394 177.584 -0.012 0.000 1.208 25 A CA 0.816 52.848 52.037 -0.009 0.000 0.609 25 A CB -0.524 18.470 19.000 -0.010 0.000 0.860 25 A HN 0.269 nan 8.150 nan 0.000 0.448 26 L N -0.375 120.838 121.223 -0.016 0.000 2.551 26 L HA 0.109 4.449 4.340 0.000 0.000 0.228 26 L C 1.545 178.406 176.870 -0.015 0.000 1.153 26 L CA 0.542 55.371 54.840 -0.019 0.000 0.851 26 L CB -0.897 41.145 42.059 -0.027 0.000 0.959 26 L HN 0.630 nan 8.230 nan 0.000 0.451 27 G N 1.146 109.939 108.800 -0.012 0.000 2.198 27 G HA2 -0.284 3.676 3.960 0.000 0.000 0.257 27 G HA3 -0.284 3.676 3.960 0.000 0.000 0.257 27 G C 0.106 175.001 174.900 -0.009 0.000 1.042 27 G CA -0.143 44.952 45.100 -0.008 0.000 0.791 27 G HN 0.322 nan 8.290 nan 0.000 0.502 28 L N 0.326 121.543 121.223 -0.011 0.000 2.475 28 L HA 0.356 4.696 4.340 0.000 0.000 0.253 28 L C 1.530 178.397 176.870 -0.005 0.000 1.137 28 L CA -0.590 54.244 54.840 -0.010 0.000 1.058 28 L CB 0.439 42.488 42.059 -0.017 0.000 1.382 28 L HN 0.159 nan 8.230 nan 0.000 0.416 29 R N 1.918 122.417 120.500 -0.001 0.000 2.788 29 R HA 0.265 4.605 4.340 0.000 0.000 0.264 29 R C -0.224 176.079 176.300 0.005 0.000 1.267 29 R CA -0.010 56.091 56.100 0.003 0.000 1.213 29 R CB 0.045 30.347 30.300 0.003 0.000 1.256 29 R HN 0.517 nan 8.270 nan 0.000 0.556 30 R N -0.503 120.000 120.500 0.004 0.000 2.716 30 R HA 0.367 4.707 4.340 0.000 0.000 0.271 30 R C -1.373 174.931 176.300 0.007 0.000 1.028 30 R CA -0.914 55.190 56.100 0.007 0.000 0.883 30 R CB 1.378 31.681 30.300 0.004 0.000 1.250 30 R HN -0.038 nan 8.270 nan 0.000 0.465 31 L N 2.478 123.707 121.223 0.010 0.000 2.325 31 L HA 0.266 4.606 4.340 0.000 0.000 0.279 31 L C -0.349 176.525 176.870 0.007 0.000 1.054 31 L CA -0.096 54.751 54.840 0.011 0.000 0.804 31 L CB 1.020 43.090 42.059 0.017 0.000 1.200 31 L HN 0.634 nan 8.230 nan 0.000 0.436 32 Q N 2.650 122.453 119.800 0.005 0.000 2.464 32 Q HA -0.217 4.123 4.340 0.000 0.000 0.286 32 Q C -0.695 175.305 176.000 -0.000 0.000 1.343 32 Q CA 0.808 56.612 55.803 0.003 0.000 0.772 32 Q CB -1.534 27.206 28.738 0.005 0.000 1.160 32 Q HN 0.750 nan 8.270 nan 0.000 0.422 33 Q N 0.359 120.158 119.800 -0.003 0.000 2.321 33 Q HA 0.423 4.763 4.340 0.000 0.000 0.270 33 Q C -0.887 175.108 176.000 -0.008 0.000 1.032 33 Q CA -0.350 55.450 55.803 -0.004 0.000 0.784 33 Q CB 1.208 29.944 28.738 -0.004 0.000 1.264 33 Q HN 0.224 nan 8.270 nan 0.000 0.448 34 E N 2.395 122.590 120.200 -0.008 0.000 2.216 34 E HA 0.429 4.779 4.350 0.000 0.000 0.279 34 E C -0.900 175.693 176.600 -0.011 0.000 0.997 34 E CA -0.734 55.660 56.400 -0.011 0.000 0.817 34 E CB 1.516 31.211 29.700 -0.009 0.000 1.096 34 E HN 0.180 nan 8.360 nan 0.000 0.393 35 R N 1.683 122.175 120.500 -0.014 0.000 2.437 35 R HA 0.205 4.545 4.340 0.000 0.000 0.310 35 R C -1.029 175.263 176.300 -0.013 0.000 0.955 35 R CA -0.767 55.325 56.100 -0.013 0.000 0.851 35 R CB 1.260 31.550 30.300 -0.016 0.000 1.161 35 R HN 0.474 nan 8.270 nan 0.000 0.446 36 V N 4.559 124.467 119.914 -0.011 0.000 2.229 36 V HA 0.370 4.490 4.120 0.000 0.000 0.245 36 V C -0.015 176.073 176.094 -0.010 0.000 1.243 36 V CA -0.363 61.931 62.300 -0.010 0.000 1.176 36 V CB -0.672 31.147 31.823 -0.008 0.000 1.323 36 V HN 0.499 nan 8.190 nan 0.000 0.499 37 L N 2.026 123.241 121.223 -0.012 0.000 2.400 37 L HA 0.681 5.021 4.340 0.000 0.000 0.264 37 L C 0.244 177.107 176.870 -0.012 0.000 1.061 37 L CA -0.714 54.119 54.840 -0.013 0.000 0.799 37 L CB 1.646 43.696 42.059 -0.016 0.000 1.240 37 L HN 0.425 nan 8.230 nan 0.000 0.461 38 E N 0.715 120.909 120.200 -0.011 0.000 2.081 38 E HA 0.079 4.429 4.350 0.000 0.000 0.276 38 E C -0.920 175.673 176.600 -0.011 0.000 0.950 38 E CA -0.508 55.886 56.400 -0.010 0.000 0.776 38 E CB 0.741 30.436 29.700 -0.008 0.000 1.094 38 E HN 0.319 nan 8.360 nan 0.000 0.402 39 D N 3.664 124.058 120.400 -0.011 0.000 2.422 39 D HA -0.038 4.602 4.640 0.000 0.000 0.283 39 D C -0.711 175.583 176.300 -0.010 0.000 1.428 39 D CA 0.492 54.485 54.000 -0.012 0.000 1.117 39 D CB 0.036 40.829 40.800 -0.011 0.000 1.120 39 D HN 0.347 nan 8.370 nan 0.000 0.543 40 T N 1.172 115.719 114.554 -0.011 0.000 2.912 40 T HA 0.460 4.810 4.350 0.000 0.000 0.288 40 T C -1.884 172.810 174.700 -0.010 0.000 1.030 40 T CA -1.999 60.095 62.100 -0.009 0.000 1.020 40 T CB 1.891 70.753 68.868 -0.009 0.000 1.056 40 T HN -0.096 nan 8.240 nan 0.000 0.480 41 P HA -0.049 nan 4.420 nan 0.000 0.219 41 P C 1.431 178.725 177.300 -0.010 0.000 1.146 41 P CA 1.173 64.267 63.100 -0.009 0.000 0.808 41 P CB -0.134 31.562 31.700 -0.007 0.000 0.779 42 A N -0.047 122.767 122.820 -0.010 0.000 1.825 42 A HA -0.148 4.172 4.320 0.000 0.000 0.214 42 A C 2.110 179.686 177.584 -0.014 0.000 1.206 42 A CA 1.343 53.374 52.037 -0.010 0.000 0.609 42 A CB -1.539 17.456 19.000 -0.009 0.000 0.851 42 A HN -0.021 nan 8.150 nan 0.000 0.445 43 I N 0.238 120.799 120.570 -0.015 0.000 2.194 43 I HA -0.286 3.884 4.170 0.000 0.000 0.246 43 I C 2.592 178.696 176.117 -0.023 0.000 1.093 43 I CA 1.773 63.062 61.300 -0.018 0.000 1.355 43 I CB -1.405 36.585 38.000 -0.017 0.000 1.046 43 I HN 0.386 nan 8.210 nan 0.000 0.413 44 R N 0.522 121.009 120.500 -0.020 0.000 2.083 44 R HA -0.152 4.188 4.340 0.000 0.000 0.237 44 R C 2.471 178.756 176.300 -0.026 0.000 1.137 44 R CA 1.511 57.597 56.100 -0.023 0.000 0.951 44 R CB -0.986 29.303 30.300 -0.018 0.000 0.851 44 R HN 0.474 nan 8.270 nan 0.000 0.434 45 G N 1.505 110.292 108.800 -0.021 0.000 2.586 45 G HA2 -0.371 3.589 3.960 0.000 0.000 0.218 45 G HA3 -0.371 3.589 3.960 0.000 0.000 0.218 45 G C 1.024 175.907 174.900 -0.028 0.000 1.216 45 G CA 1.522 46.609 45.100 -0.021 0.000 0.786 45 G HN 0.268 nan 8.290 nan 0.000 0.583 46 N N 0.353 119.035 118.700 -0.029 0.000 2.005 46 N HA -0.154 4.586 4.740 0.000 0.000 0.199 46 N C 2.290 177.764 175.510 -0.060 0.000 1.054 46 N CA 1.700 54.727 53.050 -0.038 0.000 0.864 46 N CB -1.052 37.415 38.487 -0.034 0.000 1.063 46 N HN 0.151 nan 8.380 nan 0.000 0.428 47 V N 1.527 121.404 119.914 -0.062 0.000 2.277 47 V HA -0.303 3.817 4.120 0.000 0.000 0.253 47 V C 2.141 178.178 176.094 -0.095 0.000 1.067 47 V CA 1.848 64.099 62.300 -0.082 0.000 1.047 47 V CB -0.593 31.192 31.823 -0.062 0.000 0.649 47 V HN 0.403 nan 8.190 nan 0.000 0.447 48 E N -0.457 119.703 120.200 -0.067 0.000 2.097 48 E HA -0.274 4.076 4.350 0.000 0.000 0.196 48 E C 2.135 178.692 176.600 -0.072 0.000 1.000 48 E CA 1.272 57.637 56.400 -0.059 0.000 0.804 48 E CB -0.165 29.514 29.700 -0.035 0.000 0.740 48 E HN 0.452 nan 8.360 nan 0.000 0.454 49 K N 1.042 121.400 120.400 -0.071 0.000 2.417 49 K HA 0.003 4.323 4.320 0.000 0.000 0.196 49 K C 0.693 177.216 176.600 -0.127 0.000 1.023 49 K CA 0.271 56.522 56.287 -0.059 0.000 1.122 49 K CB 0.587 33.075 32.500 -0.020 0.000 0.850 49 K HN 0.080 nan 8.250 nan 0.000 0.521 50 V N -3.130 116.625 119.914 -0.265 0.000 3.047 50 V HA 0.383 4.503 4.120 0.000 0.000 0.374 50 V C 1.011 176.698 176.094 -0.680 0.000 1.399 50 V CA 0.131 62.102 62.300 -0.548 0.000 1.251 50 V CB 0.154 31.801 31.823 -0.293 0.000 1.228 50 V HN 0.050 nan 8.190 nan 0.000 0.589 51 A N 2.233 124.741 122.820 -0.519 0.000 1.842 51 A HA -0.222 4.098 4.320 0.000 0.000 0.217 51 A C 2.031 179.399 177.584 -0.360 0.000 1.206 51 A CA 2.878 54.725 52.037 -0.316 0.000 0.630 51 A CB -1.365 17.540 19.000 -0.157 0.000 0.839 51 A HN 1.252 nan 8.150 nan 0.000 0.447 52 H N -0.488 118.540 119.070 -0.071 0.000 2.421 52 H HA -0.209 4.347 4.556 0.000 0.000 0.287 52 H C 1.465 176.737 175.328 -0.093 0.000 1.129 52 H CA 2.044 58.051 56.048 -0.068 0.000 1.179 52 H CB -1.007 28.712 29.762 -0.071 0.000 1.352 52 H HN 0.401 nan 8.280 nan 0.000 0.488 53 L N -0.147 120.969 121.223 -0.179 0.000 2.341 53 L HA 0.195 4.535 4.340 0.000 0.000 0.214 53 L C 0.122 176.941 176.870 -0.084 0.000 1.115 53 L CA 0.011 54.813 54.840 -0.062 0.000 0.820 53 L CB 0.437 42.424 42.059 -0.121 0.000 0.944 53 L HN 0.142 nan 8.230 nan 0.000 0.452 54 V N -1.187 118.648 119.914 -0.131 0.000 3.181 54 V HA 0.400 4.520 4.120 0.000 0.000 0.308 54 V C -0.851 175.199 176.094 -0.074 0.000 1.214 54 V CA -0.897 61.351 62.300 -0.086 0.000 1.053 54 V CB 2.550 34.318 31.823 -0.091 0.000 1.069 54 V HN 0.041 nan 8.190 nan 0.000 0.441 55 R N 0.461 120.931 120.500 -0.049 0.000 2.439 55 R HA 0.623 4.963 4.340 0.000 0.000 0.310 55 R C 0.023 176.302 176.300 -0.034 0.000 0.955 55 R CA -0.507 55.571 56.100 -0.038 0.000 0.853 55 R CB 1.945 32.232 30.300 -0.023 0.000 1.171 55 R HN 0.504 nan 8.270 nan 0.000 0.449 56 V N 1.635 121.528 119.914 -0.035 0.000 2.264 56 V HA -0.202 3.918 4.120 0.000 0.000 0.183 56 V C 0.709 176.789 176.094 -0.022 0.000 0.878 56 V CA 0.952 63.234 62.300 -0.030 0.000 1.085 56 V CB -0.397 31.409 31.823 -0.028 0.000 0.688 56 V HN 1.003 nan 8.190 nan 0.000 0.479 57 E N -1.194 118.996 120.200 -0.018 0.000 7.553 57 E HA -0.157 4.193 4.350 0.000 0.000 0.436 57 E C -1.210 175.382 176.600 -0.013 0.000 0.418 57 E CA -0.050 56.342 56.400 -0.014 0.000 0.779 57 E CB -0.156 29.537 29.700 -0.012 0.000 0.959 57 E HN 0.287 nan 8.360 nan 0.000 0.263 58 V N 4.758 124.665 119.914 -0.011 0.000 2.498 58 V HA 0.516 4.636 4.120 0.000 0.000 0.279 58 V C 0.615 176.704 176.094 -0.009 0.000 1.048 58 V CA -0.323 61.971 62.300 -0.010 0.000 0.967 58 V CB 1.424 33.241 31.823 -0.009 0.000 0.988 58 V HN 0.446 nan 8.190 nan 0.000 0.473 59 V N 3.105 123.013 119.914 -0.009 0.000 3.102 59 V HA 1.057 5.177 4.120 0.000 0.000 0.312 59 V C 0.066 176.156 176.094 -0.007 0.000 1.135 59 V CA 0.211 62.506 62.300 -0.007 0.000 1.022 59 V CB 1.964 33.783 31.823 -0.008 0.000 1.056 59 V HN 1.167 nan 8.190 nan 0.000 0.436 60 E N 0.000 120.196 120.200 -0.006 0.000 2.725 60 E HA 0.000 4.350 4.350 0.000 0.000 0.291 60 E CA 0.000 nan 56.400 nan 0.000 0.976 60 E CB 0.000 nan 29.700 nan 0.000 0.812 60 E HN 0.000 nan 8.360 nan 0.000 0.440