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 3knk_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 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 P HA -0.029 nan 4.420 nan 0.000 0.288 2 P C -0.584 176.713 177.300 -0.006 0.000 1.440 2 P CA 0.185 63.282 63.100 -0.005 0.000 1.014 2 P CB 0.412 32.109 31.700 -0.005 0.000 1.353 3 R N -0.948 119.548 120.500 -0.006 0.000 2.486 3 R HA 0.584 4.924 4.340 0.000 0.000 0.286 3 R C -0.505 175.790 176.300 -0.007 0.000 0.999 3 R CA -0.685 55.412 56.100 -0.006 0.000 0.993 3 R CB 0.393 30.690 30.300 -0.005 0.000 1.084 3 R HN 0.331 nan 8.270 nan 0.000 0.487 4 L N 3.473 124.691 121.223 -0.008 0.000 2.333 4 L HA 0.444 4.784 4.340 0.000 0.000 0.280 4 L C -0.717 176.147 176.870 -0.010 0.000 1.004 4 L CA -0.533 54.301 54.840 -0.010 0.000 0.820 4 L CB 1.489 43.541 42.059 -0.013 0.000 1.247 4 L HN 0.520 nan 8.230 nan 0.000 0.416 5 K N 4.761 125.155 120.400 -0.010 0.000 2.323 5 K HA 0.672 4.992 4.320 0.000 0.000 0.259 5 K C -1.405 175.188 176.600 -0.011 0.000 0.947 5 K CA -0.503 55.779 56.287 -0.009 0.000 0.819 5 K CB 1.804 34.300 32.500 -0.007 0.000 1.109 5 K HN 0.424 nan 8.250 nan 0.000 0.429 6 V N 0.471 120.377 119.914 -0.012 0.000 3.040 6 V HA 0.616 4.736 4.120 0.000 0.000 0.312 6 V C -0.552 175.535 176.094 -0.011 0.000 1.115 6 V CA -1.151 61.140 62.300 -0.015 0.000 0.998 6 V CB 1.708 33.517 31.823 -0.022 0.000 1.042 6 V HN 0.860 nan 8.190 nan 0.000 0.433 7 K N 1.127 121.521 120.400 -0.011 0.000 2.307 7 K HA 0.780 5.100 4.320 0.000 0.000 0.239 7 K C -1.762 174.836 176.600 -0.004 0.000 1.083 7 K CA -1.054 55.230 56.287 -0.005 0.000 0.913 7 K CB 2.311 34.810 32.500 -0.002 0.000 1.322 7 K HN 0.737 nan 8.250 nan 0.000 0.514 8 L N 2.778 124.004 121.223 0.004 0.000 2.404 8 L HA 0.323 4.663 4.340 0.000 0.000 0.272 8 L C -0.005 176.876 176.870 0.019 0.000 0.980 8 L CA -0.415 54.432 54.840 0.012 0.000 0.836 8 L CB 1.823 43.891 42.059 0.016 0.000 1.238 8 L HN 0.718 nan 8.230 nan 0.000 0.408 9 V N 1.037 120.967 119.914 0.027 0.000 3.426 9 V HA 0.365 4.485 4.120 0.000 0.000 0.271 9 V C 0.040 176.161 176.094 0.047 0.000 1.530 9 V CA -0.034 62.284 62.300 0.031 0.000 1.021 9 V CB 0.636 32.474 31.823 0.024 0.000 0.824 9 V HN 0.648 nan 8.190 nan 0.000 0.432 10 K N 0.892 121.333 120.400 0.068 0.000 2.378 10 K HA 0.637 4.957 4.320 0.000 0.000 0.252 10 K C -0.546 176.128 176.600 0.123 0.000 0.931 10 K CA -0.226 56.120 56.287 0.099 0.000 0.794 10 K CB 2.245 34.827 32.500 0.137 0.000 1.181 10 K HN 0.208 nan 8.250 nan 0.000 0.425 11 S N 3.382 119.149 115.700 0.111 0.000 2.584 11 S HA 0.267 4.737 4.470 0.000 0.000 0.273 11 S C -1.818 172.885 174.600 0.172 0.000 1.311 11 S CA -1.722 56.542 58.200 0.107 0.000 1.034 11 S CB 0.920 64.150 63.200 0.051 0.000 0.939 11 S HN 0.578 nan 8.310 nan 0.000 0.513 12 P HA 0.034 nan 4.420 nan 0.000 0.220 12 P C -0.274 177.085 177.300 0.099 0.000 1.148 12 P CA 0.547 63.783 63.100 0.227 0.000 0.803 12 P CB -0.181 31.603 31.700 0.141 0.000 0.782 13 I N -0.082 120.491 120.570 0.006 0.000 2.821 13 I HA 0.143 4.313 4.170 0.000 0.000 0.294 13 I C 1.782 177.778 176.117 -0.202 0.000 1.210 13 I CA 1.553 62.816 61.300 -0.062 0.000 1.430 13 I CB -1.001 36.968 38.000 -0.052 0.000 1.356 13 I HN 0.199 nan 8.210 nan 0.000 0.563 14 G N 3.778 112.468 108.800 -0.183 0.000 2.232 14 G HA2 -0.254 3.706 3.960 0.000 0.000 0.226 14 G HA3 -0.254 3.706 3.960 0.000 0.000 0.226 14 G C 0.114 174.847 174.900 -0.278 0.000 0.996 14 G CA -0.542 44.389 45.100 -0.282 0.000 0.626 14 G HN 0.539 nan 8.290 nan 0.000 0.509 15 Y N 1.147 121.446 120.300 -0.002 0.000 2.432 15 Y HA 0.528 5.078 4.550 0.000 0.000 0.322 15 Y C -1.696 174.209 175.900 0.008 0.000 1.246 15 Y CA -2.450 55.649 58.100 -0.001 0.000 1.268 15 Y CB 0.989 39.458 38.460 0.015 0.000 1.276 15 Y HN -0.048 nan 8.280 nan 0.000 0.499 16 P HA -0.067 nan 4.420 nan 0.000 0.266 16 P C 0.098 177.451 177.300 0.088 0.000 1.193 16 P CA 0.032 63.200 63.100 0.113 0.000 0.770 16 P CB 0.664 32.416 31.700 0.086 0.000 0.836 17 K N 2.065 122.501 120.400 0.059 0.000 2.218 17 K HA -0.161 4.159 4.320 0.000 0.000 0.205 17 K C 0.902 177.526 176.600 0.040 0.000 1.046 17 K CA 1.681 57.994 56.287 0.044 0.000 0.933 17 K CB -0.526 31.992 32.500 0.031 0.000 0.728 17 K HN 0.574 nan 8.250 nan 0.000 0.454 18 D N 0.246 120.670 120.400 0.040 0.000 2.216 18 D HA -0.082 4.558 4.640 0.000 0.000 0.208 18 D C 1.603 177.924 176.300 0.034 0.000 0.960 18 D CA 0.403 54.421 54.000 0.031 0.000 0.861 18 D CB -0.385 40.429 40.800 0.024 0.000 0.985 18 D HN 0.234 nan 8.370 nan 0.000 0.493 19 Q N 0.299 120.129 119.800 0.050 0.000 2.541 19 Q HA -0.006 4.334 4.340 0.000 0.000 0.215 19 Q C 1.524 177.563 176.000 0.065 0.000 0.977 19 Q CA 0.687 56.522 55.803 0.054 0.000 0.934 19 Q CB 0.230 29.009 28.738 0.069 0.000 0.988 19 Q HN 0.344 nan 8.270 nan 0.000 0.521 20 K N -0.246 120.192 120.400 0.063 0.000 2.286 20 K HA 0.168 4.488 4.320 0.000 0.000 0.203 20 K C 1.607 178.229 176.600 0.036 0.000 1.078 20 K CA 0.574 56.896 56.287 0.059 0.000 0.957 20 K CB 0.305 32.843 32.500 0.063 0.000 1.018 20 K HN -0.052 nan 8.250 nan 0.000 0.484 21 A N 1.195 124.032 122.820 0.029 0.000 2.258 21 A HA 0.138 4.458 4.320 0.000 0.000 0.206 21 A C 1.760 179.352 177.584 0.013 0.000 1.222 21 A CA 1.061 53.110 52.037 0.019 0.000 0.822 21 A CB -0.471 18.540 19.000 0.018 0.000 0.804 21 A HN 0.309 nan 8.150 nan 0.000 0.483 22 A N -0.530 122.297 122.820 0.012 0.000 1.887 22 A HA 0.299 4.619 4.320 0.000 0.000 0.210 22 A C 1.198 178.781 177.584 -0.001 0.000 1.221 22 A CA 0.515 52.553 52.037 0.002 0.000 0.635 22 A CB -0.297 18.700 19.000 -0.005 0.000 0.881 22 A HN 0.392 nan 8.150 nan 0.000 0.456 23 L N 0.596 121.821 121.223 0.003 0.000 2.762 23 L HA 0.138 4.478 4.340 0.000 0.000 0.250 23 L C 1.645 178.519 176.870 0.005 0.000 1.160 23 L CA 1.125 55.966 54.840 0.002 0.000 0.951 23 L CB -0.833 41.230 42.059 0.008 0.000 1.148 23 L HN 0.376 nan 8.230 nan 0.000 0.424 24 K N 0.461 120.865 120.400 0.005 0.000 2.287 24 K HA 0.230 4.550 4.320 0.000 0.000 0.199 24 K C 1.996 178.597 176.600 0.003 0.000 1.061 24 K CA 1.074 57.364 56.287 0.006 0.000 0.976 24 K CB 0.074 32.579 32.500 0.008 0.000 0.898 24 K HN 0.094 nan 8.250 nan 0.000 0.492 25 A N 0.582 123.402 122.820 0.000 0.000 2.021 25 A HA 0.151 4.471 4.320 0.000 0.000 0.216 25 A C 1.802 179.385 177.584 -0.003 0.000 1.163 25 A CA 0.603 52.640 52.037 -0.001 0.000 0.676 25 A CB -0.467 18.531 19.000 -0.002 0.000 0.818 25 A HN 0.264 nan 8.150 nan 0.000 0.453 26 L N -0.783 120.437 121.223 -0.004 0.000 2.465 26 L HA 0.075 4.415 4.340 0.000 0.000 0.224 26 L C 1.768 178.636 176.870 -0.004 0.000 1.145 26 L CA 0.566 55.402 54.840 -0.007 0.000 0.834 26 L CB -0.582 41.471 42.059 -0.010 0.000 0.944 26 L HN 0.536 nan 8.230 nan 0.000 0.451 27 G N 1.049 109.849 108.800 -0.001 0.000 2.203 27 G HA2 -0.304 3.656 3.960 0.000 0.000 0.263 27 G HA3 -0.304 3.656 3.960 0.000 0.000 0.263 27 G C 0.170 175.071 174.900 0.001 0.000 1.012 27 G CA 0.060 45.160 45.100 0.000 0.000 0.749 27 G HN 0.322 nan 8.290 nan 0.000 0.512 28 L N -0.072 121.152 121.223 0.002 0.000 2.353 28 L HA 0.411 4.751 4.340 0.000 0.000 0.269 28 L C 1.822 178.697 176.870 0.008 0.000 1.085 28 L CA -0.767 54.075 54.840 0.004 0.000 0.938 28 L CB 0.640 42.700 42.059 0.002 0.000 1.312 28 L HN 0.130 nan 8.230 nan 0.000 0.429 29 R N 1.176 121.681 120.500 0.008 0.000 2.127 29 R HA 0.122 4.462 4.340 0.000 0.000 0.217 29 R C 0.406 176.713 176.300 0.012 0.000 1.074 29 R CA 0.644 56.750 56.100 0.010 0.000 0.991 29 R CB 0.225 30.529 30.300 0.008 0.000 0.895 29 R HN 0.527 nan 8.270 nan 0.000 0.450 30 R N 0.273 120.779 120.500 0.011 0.000 2.856 30 R HA 0.423 4.763 4.340 0.000 0.000 0.258 30 R C -0.285 176.023 176.300 0.014 0.000 1.066 30 R CA -0.892 55.215 56.100 0.012 0.000 1.045 30 R CB 1.155 31.460 30.300 0.009 0.000 1.178 30 R HN -0.081 nan 8.270 nan 0.000 0.499 31 L N 1.718 122.951 121.223 0.015 0.000 2.421 31 L HA 0.067 4.407 4.340 0.000 0.000 0.263 31 L C 0.483 177.361 176.870 0.013 0.000 1.122 31 L CA -0.069 54.782 54.840 0.017 0.000 0.804 31 L CB 0.724 42.795 42.059 0.020 0.000 1.150 31 L HN 0.689 nan 8.230 nan 0.000 0.457 32 Q N -0.691 119.117 119.800 0.013 0.000 2.284 32 Q HA -0.274 4.066 4.340 0.000 0.000 0.205 32 Q C -0.007 175.998 176.000 0.007 0.000 0.682 32 Q CA 1.259 57.067 55.803 0.010 0.000 1.401 32 Q CB -1.295 27.448 28.738 0.009 0.000 1.643 32 Q HN 0.746 nan 8.270 nan 0.000 0.717 33 Q N 0.765 120.569 119.800 0.007 0.000 2.230 33 Q HA 0.378 4.718 4.340 0.000 0.000 0.248 33 Q C -0.778 175.224 176.000 0.003 0.000 0.915 33 Q CA 0.055 55.861 55.803 0.005 0.000 0.900 33 Q CB 0.797 29.538 28.738 0.005 0.000 1.229 33 Q HN 0.194 nan 8.270 nan 0.000 0.439 34 E N 2.547 122.748 120.200 0.001 0.000 2.308 34 E HA 0.438 4.788 4.350 0.000 0.000 0.275 34 E C -1.387 175.211 176.600 -0.002 0.000 0.890 34 E CA -0.729 55.670 56.400 -0.001 0.000 0.754 34 E CB 2.425 32.124 29.700 -0.002 0.000 1.207 34 E HN 0.416 nan 8.360 nan 0.000 0.426 35 R N 1.345 121.842 120.500 -0.004 0.000 2.711 35 R HA 0.516 4.856 4.340 0.000 0.000 0.284 35 R C -0.943 175.353 176.300 -0.006 0.000 0.968 35 R CA -0.826 55.271 56.100 -0.004 0.000 0.924 35 R CB 1.560 31.858 30.300 -0.004 0.000 1.162 35 R HN 0.447 nan 8.270 nan 0.000 0.465 36 V N 3.274 123.185 119.914 -0.005 0.000 2.350 36 V HA 0.595 4.715 4.120 0.000 0.000 0.276 36 V C -0.580 175.510 176.094 -0.006 0.000 1.028 36 V CA -0.448 61.849 62.300 -0.006 0.000 0.860 36 V CB 0.700 32.520 31.823 -0.004 0.000 0.990 36 V HN 0.633 nan 8.190 nan 0.000 0.453 37 L N 2.552 123.771 121.223 -0.007 0.000 2.251 37 L HA 0.736 5.076 4.340 0.000 0.000 0.244 37 L C -0.372 176.494 176.870 -0.007 0.000 1.095 37 L CA -0.952 53.884 54.840 -0.007 0.000 0.910 37 L CB 1.719 43.773 42.059 -0.008 0.000 1.516 37 L HN 0.486 nan 8.230 nan 0.000 0.429 38 E N 0.126 120.322 120.200 -0.007 0.000 2.266 38 E HA 0.182 4.532 4.350 0.000 0.000 0.277 38 E C -1.313 175.282 176.600 -0.009 0.000 1.018 38 E CA -0.381 56.015 56.400 -0.007 0.000 0.840 38 E CB 1.133 30.829 29.700 -0.006 0.000 1.082 38 E HN 0.345 nan 8.360 nan 0.000 0.395 39 D N 1.977 122.372 120.400 -0.009 0.000 2.342 39 D HA 0.142 4.782 4.640 0.000 0.000 0.260 39 D C -1.021 175.273 176.300 -0.009 0.000 1.278 39 D CA 0.314 54.308 54.000 -0.010 0.000 0.910 39 D CB 0.215 41.009 40.800 -0.009 0.000 1.079 39 D HN 0.372 nan 8.370 nan 0.000 0.496 40 T N 0.689 115.237 114.554 -0.010 0.000 2.868 40 T HA 0.427 4.777 4.350 0.000 0.000 0.306 40 T C -2.311 172.383 174.700 -0.010 0.000 1.224 40 T CA -1.726 60.368 62.100 -0.009 0.000 1.012 40 T CB 1.827 70.690 68.868 -0.008 0.000 1.221 40 T HN -0.111 nan 8.240 nan 0.000 0.499 41 P HA 0.046 nan 4.420 nan 0.000 0.226 41 P C 1.140 178.434 177.300 -0.010 0.000 1.146 41 P CA 1.109 64.203 63.100 -0.010 0.000 0.773 41 P CB -0.081 31.615 31.700 -0.008 0.000 0.772 42 A N -0.604 122.210 122.820 -0.010 0.000 1.864 42 A HA -0.053 4.267 4.320 0.000 0.000 0.213 42 A C 1.935 179.512 177.584 -0.012 0.000 1.266 42 A CA 0.808 52.839 52.037 -0.010 0.000 0.612 42 A CB -1.233 17.762 19.000 -0.008 0.000 0.940 42 A HN -0.094 nan 8.150 nan 0.000 0.463 43 I N 0.598 121.160 120.570 -0.012 0.000 2.069 43 I HA -0.277 3.893 4.170 0.000 0.000 0.237 43 I C 2.562 178.667 176.117 -0.019 0.000 1.053 43 I CA 1.794 63.086 61.300 -0.014 0.000 1.311 43 I CB -1.742 36.251 38.000 -0.013 0.000 1.030 43 I HN 0.352 nan 8.210 nan 0.000 0.398 44 R N 0.672 121.161 120.500 -0.019 0.000 2.113 44 R HA -0.199 4.141 4.340 0.000 0.000 0.244 44 R C 2.372 178.656 176.300 -0.027 0.000 1.142 44 R CA 1.605 57.690 56.100 -0.024 0.000 0.953 44 R CB -1.207 29.080 30.300 -0.021 0.000 0.860 44 R HN 0.560 nan 8.270 nan 0.000 0.438 45 G N 0.814 109.601 108.800 -0.021 0.000 2.681 45 G HA2 -0.364 3.596 3.960 0.000 0.000 0.224 45 G HA3 -0.364 3.596 3.960 0.000 0.000 0.224 45 G C 0.990 175.875 174.900 -0.024 0.000 1.100 45 G CA 2.011 47.099 45.100 -0.020 0.000 0.743 45 G HN 0.409 nan 8.290 nan 0.000 0.612 46 N N -1.070 117.614 118.700 -0.028 0.000 2.511 46 N HA 0.090 4.830 4.740 0.000 0.000 0.190 46 N C 2.043 177.522 175.510 -0.052 0.000 1.037 46 N CA 0.487 53.517 53.050 -0.033 0.000 0.895 46 N CB -0.202 38.270 38.487 -0.025 0.000 1.149 46 N HN 0.064 nan 8.380 nan 0.000 0.437 47 V N 2.226 122.109 119.914 -0.052 0.000 2.363 47 V HA -0.283 3.837 4.120 0.000 0.000 0.254 47 V C 2.086 178.124 176.094 -0.095 0.000 1.074 47 V CA 1.651 63.909 62.300 -0.070 0.000 1.069 47 V CB -0.494 31.297 31.823 -0.054 0.000 0.659 47 V HN 0.327 nan 8.190 nan 0.000 0.455 48 E N 0.116 120.273 120.200 -0.072 0.000 2.065 48 E HA -0.279 4.071 4.350 0.000 0.000 0.201 48 E C 2.086 178.621 176.600 -0.107 0.000 1.016 48 E CA 1.511 57.867 56.400 -0.073 0.000 0.818 48 E CB -0.317 29.355 29.700 -0.046 0.000 0.749 48 E HN 0.547 nan 8.360 nan 0.000 0.453 49 K N 0.968 121.307 120.400 -0.102 0.000 2.589 49 K HA 0.032 4.352 4.320 0.000 0.000 0.204 49 K C 0.518 176.960 176.600 -0.263 0.000 1.029 49 K CA 0.149 56.365 56.287 -0.118 0.000 1.177 49 K CB 0.093 32.568 32.500 -0.043 0.000 0.902 49 K HN 0.011 nan 8.250 nan 0.000 0.501 50 V N -3.462 116.233 119.914 -0.365 0.000 2.872 50 V HA 0.388 4.508 4.120 0.000 0.000 0.367 50 V C 0.497 176.278 176.094 -0.520 0.000 1.343 50 V CA -0.162 61.829 62.300 -0.516 0.000 1.219 50 V CB 0.404 32.095 31.823 -0.219 0.000 1.308 50 V HN 0.071 nan 8.190 nan 0.000 0.610 51 A N 0.480 122.963 122.820 -0.561 0.000 2.235 51 A HA 0.174 4.494 4.320 0.000 0.000 0.208 51 A C 1.487 178.939 177.584 -0.220 0.000 1.172 51 A CA 1.426 53.288 52.037 -0.291 0.000 0.786 51 A CB -0.711 18.188 19.000 -0.167 0.000 0.804 51 A HN 1.033 nan 8.150 nan 0.000 0.479 52 H N -2.843 116.183 119.070 -0.073 0.000 2.788 52 H HA 0.381 4.937 4.556 0.000 0.000 0.262 52 H C 1.414 176.719 175.328 -0.039 0.000 0.968 52 H CA 0.311 56.320 56.048 -0.066 0.000 1.218 52 H CB -0.256 29.436 29.762 -0.117 0.000 1.443 52 H HN 0.303 nan 8.280 nan 0.000 0.478 53 L N 0.408 121.627 121.223 -0.007 0.000 2.145 53 L HA 0.175 4.515 4.340 0.000 0.000 0.201 53 L C 0.424 177.297 176.870 0.004 0.000 1.075 53 L CA 0.067 54.938 54.840 0.051 0.000 0.773 53 L CB 0.139 42.222 42.059 0.039 0.000 0.936 53 L HN 0.035 nan 8.230 nan 0.000 0.451 54 V N 0.011 119.892 119.914 -0.054 0.000 2.997 54 V HA 0.291 4.411 4.120 0.000 0.000 0.311 54 V C 0.083 176.157 176.094 -0.034 0.000 1.066 54 V CA -0.638 61.638 62.300 -0.041 0.000 1.039 54 V CB 1.452 33.239 31.823 -0.060 0.000 1.081 54 V HN 0.225 nan 8.190 nan 0.000 0.467 55 R N 1.217 121.705 120.500 -0.021 0.000 2.451 55 R HA 0.539 4.879 4.340 0.000 0.000 0.307 55 R C -1.354 174.935 176.300 -0.018 0.000 0.965 55 R CA -0.494 55.596 56.100 -0.016 0.000 0.865 55 R CB 1.946 32.243 30.300 -0.005 0.000 1.174 55 R HN 0.541 nan 8.270 nan 0.000 0.455 56 V N 2.043 121.944 119.914 -0.022 0.000 2.834 56 V HA 0.331 4.451 4.120 0.000 0.000 0.301 56 V C 0.346 176.432 176.094 -0.014 0.000 1.066 56 V CA -0.296 61.991 62.300 -0.020 0.000 1.052 56 V CB 1.403 33.211 31.823 -0.025 0.000 1.021 56 V HN 0.748 nan 8.190 nan 0.000 0.480 57 E N 1.408 121.600 120.200 -0.013 0.000 2.352 57 E HA 0.493 4.843 4.350 0.000 0.000 0.280 57 E C -2.017 174.577 176.600 -0.009 0.000 0.930 57 E CA -0.567 55.827 56.400 -0.010 0.000 0.765 57 E CB 2.646 32.341 29.700 -0.007 0.000 1.219 57 E HN 0.415 nan 8.360 nan 0.000 0.434 58 V N 4.729 124.638 119.914 -0.008 0.000 2.318 58 V HA 0.368 4.488 4.120 0.000 0.000 0.271 58 V C -0.170 175.921 176.094 -0.006 0.000 1.030 58 V CA -0.085 62.210 62.300 -0.007 0.000 0.844 58 V CB 0.918 32.736 31.823 -0.007 0.000 1.015 58 V HN 0.478 nan 8.190 nan 0.000 0.460 59 V N 3.942 123.853 119.914 -0.006 0.000 3.204 59 V HA 1.057 5.177 4.120 0.000 0.000 0.308 59 V C 0.110 176.202 176.094 -0.004 0.000 1.324 59 V CA 0.144 62.442 62.300 -0.005 0.000 1.042 59 V CB 1.932 33.752 31.823 -0.004 0.000 1.167 59 V HN 0.853 nan 8.190 nan 0.000 0.478 60 E N 0.000 120.198 120.200 -0.004 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