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 2w10_1_A DATA FIRST_RESID 2 DATA SEQUENCE LGSVRWARAL YDFEALEEDE LGFRSGEVVE VLDSSNPSWW TGRLHNKLGL DATA SEQUENCE FPANYVAPMM 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.847 176.870 -0.039 0.000 1.165 2 L CA 0.000 54.820 54.840 -0.034 0.000 0.813 2 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 3 G N 2.517 111.296 108.800 -0.035 0.000 2.160 3 G HA2 -0.288 -0.905 3.960 -7.628 0.000 0.244 3 G HA3 -0.288 -0.905 3.960 -7.628 0.000 0.244 3 G C 0.326 175.188 174.900 -0.063 0.000 1.022 3 G CA 0.579 45.660 45.100 -0.032 0.000 0.741 3 G HN 0.552 nan 8.290 nan 0.000 0.508 4 S N -1.433 114.214 115.700 -0.088 0.000 2.573 4 S HA 0.551 0.444 4.470 -7.628 0.000 0.277 4 S C 0.437 174.945 174.600 -0.154 0.000 1.346 4 S CA -0.118 57.990 58.200 -0.152 0.000 1.034 4 S CB 2.292 65.403 63.200 -0.149 0.000 0.879 4 S HN 1.108 nan 8.310 nan 0.000 0.528 5 V N 3.483 123.244 119.914 -0.255 0.000 2.407 5 V HA 0.380 -0.076 4.120 -7.628 0.000 0.278 5 V C 1.101 177.074 176.094 -0.201 0.000 1.037 5 V CA -0.649 61.534 62.300 -0.195 0.000 0.900 5 V CB 1.036 32.698 31.823 -0.267 0.000 0.983 5 V HN 0.980 nan 8.190 nan 0.000 0.459 6 R N 2.162 122.583 120.500 -0.133 0.000 2.279 6 R HA 0.213 -0.024 4.340 -7.628 0.000 0.195 6 R C -0.729 175.220 176.300 -0.584 0.000 0.905 6 R CA 0.382 56.296 56.100 -0.310 0.000 1.044 6 R CB 0.615 30.794 30.300 -0.202 0.000 1.056 6 R HN 0.643 nan 8.270 nan 0.000 0.535 7 W N -0.278 121.025 121.300 0.006 0.000 3.127 7 W HA 0.645 0.727 4.660 -7.630 0.000 0.330 7 W C -1.174 175.367 176.519 0.036 0.000 1.187 7 W CA -0.735 56.617 57.345 0.011 0.000 1.198 7 W CB 1.767 31.223 29.460 -0.007 0.000 1.408 7 W HN -0.163 nan 8.180 nan 0.000 0.529 8 A N 2.216 125.197 122.820 0.267 0.000 2.486 8 A HA 0.843 0.586 4.320 -7.628 0.000 0.300 8 A C -1.525 176.072 177.584 0.022 0.000 1.048 8 A CA -1.043 51.094 52.037 0.166 0.000 0.696 8 A CB 1.749 20.896 19.000 0.246 0.000 1.278 8 A HN 0.658 nan 8.150 nan 0.000 0.405 9 R N 1.598 122.089 120.500 -0.016 0.000 2.265 9 R HA 0.624 0.387 4.340 -7.628 0.000 0.319 9 R C 0.207 176.393 176.300 -0.189 0.000 1.006 9 R CA 0.249 56.290 56.100 -0.099 0.000 0.880 9 R CB 1.114 31.377 30.300 -0.062 0.000 1.077 9 R HN 1.112 nan 8.270 nan 0.000 0.454 10 A N 5.340 127.972 122.820 -0.314 0.000 2.522 10 A HA 0.120 -0.137 4.320 -7.628 0.000 0.256 10 A C 0.709 178.196 177.584 -0.162 0.000 1.086 10 A CA -0.070 51.767 52.037 -0.332 0.000 0.763 10 A CB -0.030 18.732 19.000 -0.397 0.000 1.024 10 A HN 0.957 nan 8.150 nan 0.000 0.502 11 L N 1.637 122.744 121.223 -0.194 0.000 2.307 11 L HA 0.115 -0.121 4.340 -7.628 0.000 0.211 11 L C -0.210 176.196 176.870 -0.772 0.000 1.099 11 L CA 0.682 55.205 54.840 -0.528 0.000 0.816 11 L CB -0.281 41.321 42.059 -0.761 0.000 0.952 11 L HN 0.765 nan 8.230 nan 0.000 0.455 12 Y N -1.933 118.426 120.300 0.098 0.000 2.609 12 Y HA 0.343 0.307 4.550 -7.643 0.000 0.342 12 Y C -0.421 175.668 175.900 0.314 0.000 1.058 12 Y CA -1.951 56.201 58.100 0.087 0.000 1.055 12 Y CB 0.594 38.947 38.460 -0.178 0.000 1.292 12 Y HN -0.212 nan 8.280 nan 0.000 0.476 13 D N 1.231 121.876 120.400 0.409 0.000 2.389 13 D HA 0.149 0.212 4.640 -7.628 0.000 0.247 13 D C -1.189 175.348 176.300 0.394 0.000 1.128 13 D CA 0.465 54.672 54.000 0.345 0.000 0.884 13 D CB 0.695 41.616 40.800 0.202 0.000 1.194 13 D HN 0.325 nan 8.370 nan 0.000 0.441 14 F N 1.879 121.782 119.950 -0.079 0.000 2.499 14 F HA 0.259 0.228 4.527 -7.596 0.000 0.333 14 F C -0.341 175.319 175.800 -0.233 0.000 1.138 14 F CA -1.204 56.640 58.000 -0.260 0.000 0.945 14 F CB 1.489 39.958 39.000 -0.885 0.000 1.181 14 F HN 0.045 nan 8.300 nan 0.000 0.435 15 E N 4.739 124.533 120.200 -0.677 0.000 2.167 15 E HA 0.591 0.364 4.350 -7.628 0.000 0.284 15 E C -0.847 175.187 176.600 -0.943 0.000 1.016 15 E CA -0.519 55.529 56.400 -0.586 0.000 0.817 15 E CB 1.302 30.840 29.700 -0.271 0.000 1.080 15 E HN 0.740 nan 8.360 nan 0.000 0.397 16 A N 5.662 128.075 122.820 -0.677 0.000 2.491 16 A HA 0.196 -0.061 4.320 -7.628 0.000 0.261 16 A C 0.459 177.883 177.584 -0.266 0.000 1.101 16 A CA -0.005 51.753 52.037 -0.465 0.000 0.772 16 A CB -0.025 18.851 19.000 -0.207 0.000 1.043 16 A HN 0.885 nan 8.150 nan 0.000 0.501 17 L N 1.269 122.376 121.223 -0.193 0.000 2.609 17 L HA 0.234 -0.003 4.340 -7.628 0.000 0.230 17 L C 0.662 177.498 176.870 -0.056 0.000 1.087 17 L CA 0.519 55.300 54.840 -0.098 0.000 0.874 17 L CB 0.080 42.105 42.059 -0.058 0.000 1.114 17 L HN 0.717 nan 8.230 nan 0.000 0.488 18 E N -0.226 119.943 120.200 -0.052 0.000 2.369 18 E HA 0.073 -0.154 4.350 -7.628 0.000 0.270 18 E C 0.041 176.613 176.600 -0.047 0.000 0.909 18 E CA -0.407 55.964 56.400 -0.050 0.000 0.775 18 E CB 2.132 31.793 29.700 -0.066 0.000 1.270 18 E HN -0.111 nan 8.360 nan 0.000 0.445 19 E N 1.866 122.039 120.200 -0.044 0.000 2.204 19 E HA -0.191 -0.418 4.350 -7.628 0.000 0.194 19 E C 0.732 177.318 176.600 -0.023 0.000 0.989 19 E CA 1.502 57.884 56.400 -0.029 0.000 0.824 19 E CB 0.110 29.794 29.700 -0.027 0.000 0.756 19 E HN 0.578 nan 8.360 nan 0.000 0.477 20 D N 0.297 120.669 120.400 -0.046 0.000 2.363 20 D HA -0.051 0.012 4.640 -7.628 0.000 0.226 20 D C -0.143 176.155 176.300 -0.004 0.000 1.020 20 D CA 0.078 54.051 54.000 -0.045 0.000 0.892 20 D CB -0.391 40.347 40.800 -0.103 0.000 0.900 20 D HN 0.191 nan 8.370 nan 0.000 0.531 21 E N -0.051 120.169 120.200 0.033 0.000 2.266 21 E HA 0.358 0.131 4.350 -7.628 0.000 0.277 21 E C -0.782 175.944 176.600 0.210 0.000 1.018 21 E CA -1.047 55.456 56.400 0.171 0.000 0.840 21 E CB 1.966 31.794 29.700 0.214 0.000 1.082 21 E HN 0.037 nan 8.360 nan 0.000 0.395 22 L N 2.610 124.054 121.223 0.369 0.000 2.264 22 L HA 0.391 0.155 4.340 -7.628 0.000 0.287 22 L C 0.043 177.120 176.870 0.345 0.000 1.039 22 L CA -0.005 55.034 54.840 0.332 0.000 0.829 22 L CB 0.679 42.987 42.059 0.414 0.000 1.211 22 L HN 0.558 nan 8.230 nan 0.000 0.427 23 G N 3.945 112.816 108.800 0.119 0.000 2.507 23 G HA2 0.516 -0.100 3.960 -7.628 0.000 0.271 23 G HA3 0.516 -0.100 3.960 -7.628 0.000 0.271 23 G C -1.000 173.957 174.900 0.095 0.000 1.189 23 G CA -0.261 44.802 45.100 -0.063 0.000 0.859 23 G HN 0.674 nan 8.290 nan 0.000 0.542 24 F N -1.599 118.460 119.950 0.182 0.000 2.741 24 F HA 0.755 0.475 4.527 -8.012 0.000 0.313 24 F C -0.537 175.352 175.800 0.149 0.000 1.153 24 F CA -1.840 56.239 58.000 0.133 0.000 0.931 24 F CB 1.179 40.215 39.000 0.060 0.000 1.335 24 F HN 0.472 nan 8.300 nan 0.000 0.460 25 R N 0.219 120.985 120.500 0.444 0.000 2.668 25 R HA 0.619 0.382 4.340 -7.628 0.000 0.279 25 R C -0.345 176.141 176.300 0.311 0.000 0.976 25 R CA -1.176 55.114 56.100 0.318 0.000 0.978 25 R CB 1.768 32.185 30.300 0.195 0.000 1.133 25 R HN 0.807 nan 8.270 nan 0.000 0.484 26 S N 0.281 116.122 115.700 0.235 0.000 2.558 26 S HA 0.188 0.081 4.470 -7.628 0.000 0.291 26 S C 1.321 175.950 174.600 0.049 0.000 1.306 26 S CA 1.351 59.625 58.200 0.124 0.000 1.056 26 S CB 0.168 63.410 63.200 0.071 0.000 0.836 26 S HN 0.849 nan 8.310 nan 0.000 0.504 27 G N 3.180 111.968 108.800 -0.019 0.000 2.253 27 G HA2 -0.223 -0.839 3.960 -7.628 0.000 0.251 27 G HA3 -0.223 -0.839 3.960 -7.628 0.000 0.251 27 G C -0.074 174.803 174.900 -0.039 0.000 0.998 27 G CA 0.367 45.447 45.100 -0.034 0.000 0.621 27 G HN 0.764 nan 8.290 nan 0.000 0.524 28 E N 0.212 120.391 120.200 -0.035 0.000 2.392 28 E HA 0.382 0.155 4.350 -7.628 0.000 0.264 28 E C 0.055 176.582 176.600 -0.120 0.000 1.024 28 E CA -0.137 56.238 56.400 -0.042 0.000 0.903 28 E CB 1.646 31.348 29.700 0.004 0.000 0.963 28 E HN 0.130 nan 8.360 nan 0.000 0.432 29 V N 4.175 124.053 119.914 -0.061 0.000 2.348 29 V HA 0.102 -0.355 4.120 -7.628 0.000 0.270 29 V C 0.051 176.171 176.094 0.044 0.000 1.037 29 V CA -0.502 61.787 62.300 -0.019 0.000 0.872 29 V CB 1.151 32.964 31.823 -0.016 0.000 1.002 29 V HN 0.365 nan 8.190 nan 0.000 0.464 30 V N 4.521 124.422 119.914 -0.022 0.000 2.439 30 V HA 0.279 -0.178 4.120 -7.628 0.000 0.282 30 V C 0.473 176.618 176.094 0.085 0.000 1.039 30 V CA -0.629 61.633 62.300 -0.063 0.000 0.913 30 V CB 1.663 33.250 31.823 -0.393 0.000 0.983 30 V HN 0.913 nan 8.190 nan 0.000 0.460 31 E N 3.442 123.606 120.200 -0.061 0.000 2.265 31 E HA 0.235 0.009 4.350 -7.628 0.000 0.272 31 E C -1.007 175.415 176.600 -0.296 0.000 1.067 31 E CA -0.351 55.698 56.400 -0.585 0.000 0.900 31 E CB 1.049 30.364 29.700 -0.641 0.000 1.017 31 E HN 0.525 nan 8.360 nan 0.000 0.431 32 V N 7.317 127.043 119.914 -0.314 0.000 2.406 32 V HA 0.064 -0.393 4.120 -7.628 0.000 0.272 32 V C 1.184 177.155 176.094 -0.205 0.000 1.043 32 V CA -0.160 62.086 62.300 -0.090 0.000 0.915 32 V CB 1.114 32.927 31.823 -0.017 0.000 0.988 32 V HN 0.786 nan 8.190 nan 0.000 0.466 33 L N 1.992 123.148 121.223 -0.112 0.000 2.354 33 L HA 0.366 0.129 4.340 -7.628 0.000 0.212 33 L C 0.382 177.167 176.870 -0.141 0.000 1.091 33 L CA 0.720 55.484 54.840 -0.127 0.000 0.828 33 L CB 0.300 42.319 42.059 -0.066 0.000 0.973 33 L HN 0.618 nan 8.230 nan 0.000 0.461 34 D N -0.672 119.631 120.400 -0.162 0.000 2.764 34 D HA 0.141 0.204 4.640 -7.628 0.000 0.227 34 D C -0.170 175.879 176.300 -0.418 0.000 1.347 34 D CA 0.013 53.883 54.000 -0.216 0.000 0.953 34 D CB 1.760 42.490 40.800 -0.117 0.000 1.476 34 D HN -0.061 nan 8.370 nan 0.000 0.585 35 S N 0.775 116.091 115.700 -0.639 0.000 2.664 35 S HA 0.084 -0.023 4.470 -7.628 0.000 0.245 35 S C 1.221 175.405 174.600 -0.694 0.000 1.019 35 S CA 0.062 57.457 58.200 -1.341 0.000 0.996 35 S CB -0.009 62.283 63.200 -1.513 0.000 0.878 35 S HN 0.262 nan 8.310 nan 0.000 0.493 36 S N 0.924 116.447 115.700 -0.296 0.000 2.486 36 S HA 0.128 0.021 4.470 -7.628 0.000 0.220 36 S C 0.679 175.303 174.600 0.041 0.000 1.011 36 S CA -0.319 57.825 58.200 -0.094 0.000 0.921 36 S CB -0.473 62.681 63.200 -0.076 0.000 0.785 36 S HN 0.531 nan 8.310 nan 0.000 0.517 37 N N 2.752 121.520 118.700 0.114 0.000 2.488 37 N HA 0.239 0.402 4.740 -7.628 0.000 0.274 37 N C -2.225 173.445 175.510 0.267 0.000 1.111 37 N CA -1.518 51.639 53.050 0.179 0.000 0.974 37 N CB 1.640 40.245 38.487 0.196 0.000 1.089 37 N HN 0.019 nan 8.380 nan 0.000 0.465 38 P HA 0.081 nan 4.420 nan 0.000 0.229 38 P C 0.596 177.866 177.300 -0.051 0.000 1.160 38 P CA 0.661 63.827 63.100 0.109 0.000 0.777 38 P CB 0.569 32.300 31.700 0.053 0.000 0.814 39 S N -2.301 113.341 115.700 -0.096 0.000 2.510 39 S HA 0.111 0.004 4.470 -7.628 0.000 0.230 39 S C -0.045 174.191 174.600 -0.607 0.000 1.066 39 S CA 0.194 58.171 58.200 -0.372 0.000 0.941 39 S CB -0.116 62.888 63.200 -0.327 0.000 0.829 39 S HN 0.139 nan 8.310 nan 0.000 0.530 40 W N 1.007 122.218 121.300 -0.150 0.000 2.475 40 W HA 0.512 0.563 4.660 -7.682 0.000 0.320 40 W C -1.222 175.254 176.519 -0.071 0.000 1.022 40 W CA -0.937 56.282 57.345 -0.210 0.000 1.240 40 W CB 0.705 30.084 29.460 -0.135 0.000 1.328 40 W HN 0.126 nan 8.180 nan 0.000 0.439 41 W N 1.469 122.499 121.300 -0.450 0.000 2.509 41 W HA 0.582 0.610 4.660 -7.720 0.000 0.351 41 W C -0.004 176.168 176.519 -0.577 0.000 1.107 41 W CA -1.522 55.491 57.345 -0.553 0.000 1.264 41 W CB 0.989 30.023 29.460 -0.710 0.000 1.312 41 W HN -0.073 nan 8.180 nan 0.000 0.608 42 T N 1.396 115.940 114.554 -0.015 0.000 2.794 42 T HA 0.717 0.490 4.350 -7.628 0.000 0.280 42 T C 0.083 174.947 174.700 0.274 0.000 0.987 42 T CA -0.353 61.804 62.100 0.094 0.000 0.993 42 T CB 1.443 70.336 68.868 0.042 0.000 0.939 42 T HN 0.547 nan 8.240 nan 0.000 0.449 43 G N 1.501 110.560 108.800 0.432 0.000 2.694 43 G HA2 0.706 0.089 3.960 -7.628 0.000 0.290 43 G HA3 0.706 0.089 3.960 -7.628 0.000 0.290 43 G C -1.597 173.419 174.900 0.193 0.000 1.386 43 G CA -0.877 44.453 45.100 0.384 0.000 0.872 43 G HN 0.659 nan 8.290 nan 0.000 0.475 44 R N -0.271 120.274 120.500 0.074 0.000 2.534 44 R HA 0.729 0.492 4.340 -7.628 0.000 0.301 44 R C -2.022 174.282 176.300 0.007 0.000 0.961 44 R CA -0.704 55.420 56.100 0.041 0.000 0.871 44 R CB 1.742 32.045 30.300 0.005 0.000 1.170 44 R HN 0.463 nan 8.270 nan 0.000 0.446 45 L N 3.513 124.730 121.223 -0.010 0.000 2.565 45 L HA 0.299 0.062 4.340 -7.628 0.000 0.261 45 L C -0.980 175.807 176.870 -0.138 0.000 0.932 45 L CA 0.068 54.807 54.840 -0.167 0.000 0.878 45 L CB 1.345 43.252 42.059 -0.254 0.000 1.333 45 L HN 0.943 nan 8.230 nan 0.000 0.409 46 H N 2.992 122.118 119.070 0.095 0.000 2.557 46 H HA -0.211 -0.216 4.556 -7.601 0.000 0.319 46 H C 0.804 176.173 175.328 0.070 0.000 1.102 46 H CA 0.752 56.846 56.048 0.077 0.000 1.126 46 H CB -1.159 28.646 29.762 0.072 0.000 1.498 46 H HN 0.783 nan 8.280 nan 0.000 0.411 47 N N -0.836 117.949 118.700 0.140 0.000 2.782 47 N HA -0.201 -0.037 4.740 -7.628 0.000 0.251 47 N C -0.483 175.082 175.510 0.091 0.000 1.101 47 N CA 1.645 54.755 53.050 0.101 0.000 0.764 47 N CB -0.096 38.449 38.487 0.097 0.000 1.122 47 N HN 0.814 nan 8.380 nan 0.000 0.561 48 K N -0.123 120.334 120.400 0.096 0.000 2.270 48 K HA 0.512 0.255 4.320 -7.628 0.000 0.255 48 K C -0.886 175.767 176.600 0.089 0.000 0.936 48 K CA -0.855 55.486 56.287 0.090 0.000 0.809 48 K CB 2.182 34.746 32.500 0.106 0.000 1.131 48 K HN 0.132 nan 8.250 nan 0.000 0.427 49 L N 2.048 123.322 121.223 0.084 0.000 2.325 49 L HA 0.721 0.484 4.340 -7.628 0.000 0.278 49 L C -0.474 176.465 176.870 0.115 0.000 1.023 49 L CA 0.113 55.008 54.840 0.091 0.000 0.811 49 L CB 1.573 43.668 42.059 0.060 0.000 1.249 49 L HN 1.119 nan 8.230 nan 0.000 0.431 50 G N 3.848 112.747 108.800 0.165 0.000 2.342 50 G HA2 0.297 -0.320 3.960 -7.628 0.000 0.297 50 G HA3 0.297 -0.320 3.960 -7.628 0.000 0.297 50 G C -2.007 173.047 174.900 0.256 0.000 1.313 50 G CA -0.893 44.311 45.100 0.174 0.000 0.830 50 G HN 0.552 nan 8.290 nan 0.000 0.506 51 L N 0.190 121.534 121.223 0.202 0.000 2.360 51 L HA 0.861 0.624 4.340 -7.628 0.000 0.271 51 L C -0.159 176.966 176.870 0.425 0.000 1.057 51 L CA -0.756 54.204 54.840 0.199 0.000 0.803 51 L CB 1.295 43.344 42.059 -0.016 0.000 1.207 51 L HN 0.693 nan 8.230 nan 0.000 0.445 52 F N 0.447 120.592 119.950 0.326 0.000 2.686 52 F HA 0.699 5.521 4.527 0.492 0.000 0.311 52 F C -3.034 172.593 175.800 -0.287 0.000 1.128 52 F CA -3.032 54.921 58.000 -0.078 0.000 0.946 52 F CB 0.691 39.732 39.000 0.069 0.000 1.336 52 F HN 0.105 nan 8.300 nan 0.000 0.457 53 P HA 0.284 nan 4.420 nan 0.000 0.276 53 P C 0.159 177.149 177.300 -0.518 0.000 1.235 53 P CA 0.164 62.731 63.100 -0.888 0.000 0.772 53 P CB 1.411 32.403 31.700 -1.180 0.000 0.871 54 A N 4.401 126.720 122.820 -0.835 0.000 1.940 54 A HA -0.217 -0.474 4.320 -7.628 0.000 0.219 54 A C 1.585 178.752 177.584 -0.694 0.000 1.176 54 A CA 1.958 53.228 52.037 -1.278 0.000 0.631 54 A CB -1.209 16.823 19.000 -1.614 0.000 0.814 54 A HN 0.670 nan 8.150 nan 0.000 0.446 55 N N -1.888 116.608 118.700 -0.339 0.000 2.449 55 N HA -0.021 0.142 4.740 -7.628 0.000 0.191 55 N C 0.477 176.089 175.510 0.169 0.000 1.161 55 N CA 0.373 53.367 53.050 -0.092 0.000 0.863 55 N CB -0.582 37.859 38.487 -0.077 0.000 0.980 55 N HN 0.435 nan 8.380 nan 0.000 0.458 56 Y N 0.369 120.668 120.300 -0.001 0.000 2.490 56 Y HA 0.226 0.197 4.550 -7.632 0.000 0.281 56 Y C 0.960 176.967 175.900 0.178 0.000 1.174 56 Y CA -0.628 57.624 58.100 0.253 0.000 1.295 56 Y CB 0.146 38.797 38.460 0.318 0.000 1.062 56 Y HN 0.097 nan 8.280 nan 0.000 0.522 57 V N -2.988 117.025 119.914 0.165 0.000 3.102 57 V HA 0.958 0.501 4.120 -7.628 0.000 0.312 57 V C -0.625 175.487 176.094 0.031 0.000 1.135 57 V CA -1.615 60.708 62.300 0.039 0.000 1.022 57 V CB 1.544 33.395 31.823 0.046 0.000 1.056 57 V HN -0.093 nan 8.190 nan 0.000 0.436 58 A N 2.914 125.747 122.820 0.022 0.000 2.267 58 A HA 0.890 0.633 4.320 -7.628 0.000 0.315 58 A C -2.675 174.980 177.584 0.119 0.000 1.297 58 A CA -1.904 50.166 52.037 0.055 0.000 0.865 58 A CB 0.486 19.489 19.000 0.005 0.000 1.165 58 A HN 0.768 nan 8.150 nan 0.000 0.513 59 P HA 0.112 nan 4.420 nan 0.000 0.264 59 P C -0.265 177.115 177.300 0.134 0.000 1.183 59 P CA 0.685 63.912 63.100 0.212 0.000 0.763 59 P CB 0.327 32.165 31.700 0.230 0.000 0.807 60 M N 3.952 123.637 119.600 0.141 0.000 2.409 60 M HA 0.553 0.456 4.480 -7.628 0.000 0.329 60 M C 0.117 176.475 176.300 0.097 0.000 1.180 60 M CA 0.004 55.367 55.300 0.105 0.000 1.053 60 M CB 0.714 33.382 32.600 0.112 0.000 1.586 60 M HN 0.410 nan 8.290 nan 0.000 0.461 61 M N 0.000 119.636 119.600 0.060 0.000 2.572 61 M HA 0.000 -0.097 4.480 -7.628 0.000 0.227 61 M CA 0.000 55.328 55.300 0.047 0.000 0.988 61 M CB 0.000 32.641 32.600 0.068 0.000 1.302 61 M HN 0.000 nan 8.290 nan 0.000 0.411