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 2v1q_1_B DATA FIRST_RESID 3 DATA SEQUENCE ERGIVQYDFM AESQDELTIK SGDKVYILDD KKSKDWWMCQ LVDSGKSGLV DATA SEQUENCE PAQFIEPV 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.688 176.600 0.147 0.000 1.382 3 E CA 0.000 56.427 56.400 0.045 0.000 0.976 3 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 4 R N 0.339 120.939 120.500 0.166 0.000 2.490 4 R HA 0.777 5.115 4.340 -0.003 0.000 0.278 4 R C 0.596 176.957 176.300 0.103 0.000 1.069 4 R CA 0.133 56.336 56.100 0.171 0.000 1.080 4 R CB 1.874 32.260 30.300 0.142 0.000 1.030 4 R HN 0.714 nan 8.270 nan 0.000 0.491 5 G N 1.004 109.852 108.800 0.079 0.000 2.694 5 G HA2 0.560 4.518 3.960 -0.003 0.000 0.290 5 G HA3 0.560 4.518 3.960 -0.003 0.000 0.290 5 G C -1.723 173.212 174.900 0.058 0.000 1.386 5 G CA -0.520 44.640 45.100 0.099 0.000 0.872 5 G HN 0.407 nan 8.290 nan 0.000 0.475 6 I N 0.517 121.131 120.570 0.072 0.000 2.465 6 I HA 0.545 4.713 4.170 -0.003 0.000 0.291 6 I C -0.289 175.867 176.117 0.066 0.000 1.014 6 I CA -0.848 60.480 61.300 0.047 0.000 1.093 6 I CB 2.108 40.126 38.000 0.029 0.000 1.267 6 I HN 0.287 nan 8.210 nan 0.000 0.431 7 V N 8.146 128.093 119.914 0.056 0.000 2.555 7 V HA 0.204 4.322 4.120 -0.003 0.000 0.286 7 V C 0.799 176.910 176.094 0.027 0.000 1.044 7 V CA 0.054 62.399 62.300 0.076 0.000 1.026 7 V CB 1.002 32.875 31.823 0.084 0.000 0.981 7 V HN 0.805 nan 8.190 nan 0.000 0.480 8 Q N 2.885 122.708 119.800 0.038 0.000 2.317 8 Q HA 0.258 4.597 4.340 -0.003 0.000 0.220 8 Q C -0.932 174.854 176.000 -0.358 0.000 0.873 8 Q CA 0.407 56.153 55.803 -0.096 0.000 0.936 8 Q CB 0.967 29.692 28.738 -0.023 0.000 1.105 8 Q HN 0.782 nan 8.270 nan 0.000 0.520 9 Y N 0.111 120.237 120.300 -0.290 0.000 2.524 9 Y HA 0.214 4.764 4.550 -0.000 0.000 0.347 9 Y C -0.559 175.193 175.900 -0.246 0.000 1.005 9 Y CA -1.483 56.343 58.100 -0.457 0.000 1.025 9 Y CB 1.482 39.192 38.460 -1.250 0.000 1.275 9 Y HN -0.113 nan 8.280 nan 0.000 0.460 10 D N 2.091 122.490 120.400 -0.001 0.000 2.414 10 D HA 0.173 4.811 4.640 -0.003 0.000 0.242 10 D C -1.100 175.348 176.300 0.247 0.000 1.129 10 D CA 0.755 54.810 54.000 0.093 0.000 0.885 10 D CB 0.677 41.507 40.800 0.050 0.000 1.198 10 D HN 0.359 nan 8.370 nan 0.000 0.437 11 F N 2.162 122.198 119.950 0.144 0.000 2.607 11 F HA 0.338 4.862 4.527 -0.004 0.000 0.322 11 F C -1.549 174.345 175.800 0.158 0.000 1.176 11 F CA -1.105 57.029 58.000 0.224 0.000 0.977 11 F CB 1.372 40.600 39.000 0.380 0.000 1.242 11 F HN 0.106 nan 8.300 nan 0.000 0.465 12 M N 6.399 125.665 119.600 -0.557 0.000 2.129 12 M HA 0.733 5.211 4.480 -0.003 0.000 0.348 12 M C -0.544 175.280 176.300 -0.793 0.000 1.116 12 M CA -0.295 54.716 55.300 -0.481 0.000 1.022 12 M CB 0.954 33.414 32.600 -0.233 0.000 1.599 12 M HN 0.714 nan 8.290 nan 0.000 0.449 13 A N 4.566 127.083 122.820 -0.504 0.000 2.567 13 A HA 0.130 4.448 4.320 -0.003 0.000 0.240 13 A C 0.402 177.872 177.584 -0.190 0.000 1.053 13 A CA 0.267 52.129 52.037 -0.292 0.000 0.755 13 A CB -0.160 18.803 19.000 -0.061 0.000 0.978 13 A HN 0.940 nan 8.150 nan 0.000 0.507 14 E N 0.695 120.832 120.200 -0.104 0.000 2.526 14 E HA 0.176 4.525 4.350 -0.003 0.000 0.208 14 E C 0.003 176.585 176.600 -0.030 0.000 0.997 14 E CA 0.313 56.684 56.400 -0.048 0.000 0.961 14 E CB 0.558 30.253 29.700 -0.008 0.000 1.030 14 E HN 0.523 nan 8.360 nan 0.000 0.483 15 S N -0.308 115.373 115.700 -0.031 0.000 2.579 15 S HA 0.143 4.611 4.470 -0.003 0.000 0.272 15 S C -0.019 174.563 174.600 -0.029 0.000 1.141 15 S CA -0.556 57.619 58.200 -0.041 0.000 0.843 15 S CB 1.664 64.820 63.200 -0.073 0.000 1.122 15 S HN -0.010 nan 8.310 nan 0.000 0.468 16 Q N 0.776 120.560 119.800 -0.028 0.000 2.436 16 Q HA -0.050 4.288 4.340 -0.003 0.000 0.209 16 Q C 0.889 176.884 176.000 -0.007 0.000 0.965 16 Q CA 1.111 56.907 55.803 -0.013 0.000 0.910 16 Q CB -0.049 28.682 28.738 -0.012 0.000 0.980 16 Q HN 0.768 nan 8.270 nan 0.000 0.491 17 D N 0.274 120.658 120.400 -0.027 0.000 2.317 17 D HA -0.090 4.548 4.640 -0.003 0.000 0.211 17 D C 0.024 176.327 176.300 0.005 0.000 0.966 17 D CA 0.396 54.380 54.000 -0.027 0.000 0.876 17 D CB 0.091 40.845 40.800 -0.077 0.000 0.927 17 D HN 0.217 nan 8.370 nan 0.000 0.519 18 E N -0.227 119.992 120.200 0.032 0.000 2.318 18 E HA 0.437 4.785 4.350 -0.003 0.000 0.265 18 E C -0.842 175.874 176.600 0.194 0.000 1.069 18 E CA -0.966 55.529 56.400 0.158 0.000 0.893 18 E CB 1.802 31.651 29.700 0.248 0.000 1.076 18 E HN 0.013 nan 8.360 nan 0.000 0.414 19 L N 1.289 122.696 121.223 0.306 0.000 2.333 19 L HA 0.296 4.635 4.340 -0.003 0.000 0.280 19 L C -0.662 176.390 176.870 0.303 0.000 1.004 19 L CA -0.141 54.844 54.840 0.242 0.000 0.820 19 L CB 1.799 43.991 42.059 0.222 0.000 1.247 19 L HN 0.391 nan 8.230 nan 0.000 0.416 20 T N 6.831 121.482 114.554 0.161 0.000 2.851 20 T HA 0.539 4.888 4.350 -0.003 0.000 0.298 20 T C 0.004 174.799 174.700 0.158 0.000 0.977 20 T CA 0.227 62.395 62.100 0.114 0.000 1.126 20 T CB -0.122 68.758 68.868 0.021 0.000 0.916 20 T HN 0.575 nan 8.240 nan 0.000 0.529 21 I N -0.499 120.194 120.570 0.206 0.000 3.095 21 I HA 0.764 4.933 4.170 -0.003 0.000 0.310 21 I C -1.227 174.975 176.117 0.142 0.000 1.196 21 I CA -1.388 60.020 61.300 0.180 0.000 0.985 21 I CB 2.357 40.496 38.000 0.233 0.000 1.250 21 I HN 0.169 nan 8.210 nan 0.000 0.446 22 K N 2.243 122.697 120.400 0.091 0.000 2.375 22 K HA 0.389 4.708 4.320 -0.003 0.000 0.249 22 K C -0.627 175.989 176.600 0.026 0.000 0.942 22 K CA -0.601 55.716 56.287 0.050 0.000 0.806 22 K CB 2.258 34.773 32.500 0.024 0.000 1.227 22 K HN 0.921 nan 8.250 nan 0.000 0.430 23 S N -0.324 115.367 115.700 -0.015 0.000 2.558 23 S HA 0.261 4.729 4.470 -0.003 0.000 0.293 23 S C 1.151 175.728 174.600 -0.037 0.000 1.292 23 S CA 0.754 58.922 58.200 -0.054 0.000 1.063 23 S CB 0.309 63.431 63.200 -0.130 0.000 0.831 23 S HN 0.950 nan 8.310 nan 0.000 0.499 24 G N 1.798 110.579 108.800 -0.032 0.000 2.241 24 G HA2 -0.215 3.744 3.960 -0.003 0.000 0.244 24 G HA3 -0.215 3.744 3.960 -0.003 0.000 0.244 24 G C -0.273 174.620 174.900 -0.011 0.000 0.998 24 G CA 0.064 45.150 45.100 -0.024 0.000 0.621 24 G HN 0.792 nan 8.290 nan 0.000 0.519 25 D N 1.634 122.034 120.400 0.001 0.000 2.414 25 D HA 0.404 5.043 4.640 -0.003 0.000 0.242 25 D C 0.767 177.061 176.300 -0.009 0.000 1.129 25 D CA 0.453 54.455 54.000 0.002 0.000 0.885 25 D CB 0.657 41.472 40.800 0.025 0.000 1.198 25 D HN 0.415 nan 8.370 nan 0.000 0.437 26 K N 0.790 121.166 120.400 -0.040 0.000 2.172 26 K HA 0.476 4.794 4.320 -0.003 0.000 0.276 26 K C -0.170 176.351 176.600 -0.132 0.000 1.013 26 K CA -0.806 55.431 56.287 -0.083 0.000 0.913 26 K CB 1.500 33.930 32.500 -0.117 0.000 1.055 26 K HN 0.256 nan 8.250 nan 0.000 0.461 27 V N -0.527 119.305 119.914 -0.137 0.000 3.102 27 V HA 0.516 4.634 4.120 -0.003 0.000 0.312 27 V C -1.369 174.578 176.094 -0.245 0.000 1.135 27 V CA -1.118 61.092 62.300 -0.150 0.000 1.022 27 V CB 1.073 32.913 31.823 0.028 0.000 1.056 27 V HN 0.524 nan 8.190 nan 0.000 0.436 28 Y N 1.389 121.724 120.300 0.059 0.000 2.330 28 Y HA 0.659 5.207 4.550 -0.002 0.000 0.336 28 Y C 0.398 176.326 175.900 0.045 0.000 1.036 28 Y CA -1.468 56.657 58.100 0.041 0.000 1.125 28 Y CB 1.386 39.862 38.460 0.027 0.000 1.194 28 Y HN 0.521 nan 8.280 nan 0.000 0.469 29 I N 5.061 125.740 120.570 0.181 0.000 2.308 29 I HA 0.063 4.231 4.170 -0.003 0.000 0.293 29 I C 0.754 176.883 176.117 0.019 0.000 1.078 29 I CA 0.242 61.583 61.300 0.067 0.000 1.292 29 I CB 0.528 38.492 38.000 -0.061 0.000 1.423 29 I HN 0.684 nan 8.210 nan 0.000 0.493 30 L N 4.102 125.349 121.223 0.040 0.000 2.179 30 L HA 0.114 4.452 4.340 -0.003 0.000 0.208 30 L C 0.336 177.183 176.870 -0.039 0.000 1.096 30 L CA 0.885 55.732 54.840 0.012 0.000 0.779 30 L CB -0.175 41.912 42.059 0.047 0.000 0.922 30 L HN 0.633 nan 8.230 nan 0.000 0.443 31 D N -1.111 119.249 120.400 -0.066 0.000 2.886 31 D HA 0.120 4.758 4.640 -0.003 0.000 0.216 31 D C -0.855 175.290 176.300 -0.258 0.000 1.256 31 D CA -0.424 53.506 54.000 -0.118 0.000 0.844 31 D CB 1.468 42.246 40.800 -0.037 0.000 1.669 31 D HN 0.075 nan 8.370 nan 0.000 0.513 32 D N 2.404 122.562 120.400 -0.404 0.000 2.527 32 D HA 0.100 4.739 4.640 -0.003 0.000 0.224 32 D C 0.647 176.827 176.300 -0.200 0.000 1.217 32 D CA -0.107 53.506 54.000 -0.645 0.000 0.819 32 D CB 0.256 40.226 40.800 -1.384 0.000 1.061 32 D HN 0.292 nan 8.370 nan 0.000 0.515 33 K N 0.787 121.127 120.400 -0.100 0.000 2.211 33 K HA 0.112 4.430 4.320 -0.003 0.000 0.201 33 K C 1.685 178.302 176.600 0.027 0.000 1.052 33 K CA 0.443 56.715 56.287 -0.024 0.000 0.973 33 K CB 0.463 32.946 32.500 -0.030 0.000 0.766 33 K HN 0.019 nan 8.250 nan 0.000 0.466 34 K N 0.357 120.783 120.400 0.043 0.000 2.217 34 K HA 0.006 4.324 4.320 -0.003 0.000 0.202 34 K C 0.789 177.447 176.600 0.096 0.000 1.051 34 K CA 0.475 56.799 56.287 0.062 0.000 0.952 34 K CB 0.264 32.800 32.500 0.060 0.000 0.736 34 K HN -0.106 nan 8.250 nan 0.000 0.453 35 S N -0.384 115.404 115.700 0.147 0.000 2.546 35 S HA 0.257 4.725 4.470 -0.003 0.000 0.272 35 S C -0.249 174.475 174.600 0.208 0.000 1.140 35 S CA -0.833 57.472 58.200 0.176 0.000 0.920 35 S CB 1.461 64.803 63.200 0.237 0.000 1.083 35 S HN 0.016 nan 8.310 nan 0.000 0.476 36 K N 1.760 122.232 120.400 0.120 0.000 2.432 36 K HA 0.071 4.389 4.320 -0.003 0.000 0.196 36 K C 0.187 176.730 176.600 -0.095 0.000 1.038 36 K CA 0.722 57.051 56.287 0.070 0.000 0.986 36 K CB 0.126 32.641 32.500 0.025 0.000 0.782 36 K HN 0.489 nan 8.250 nan 0.000 0.485 37 D N -1.073 119.260 120.400 -0.111 0.000 2.379 37 D HA 0.017 4.656 4.640 -0.003 0.000 0.218 37 D C -0.340 175.487 176.300 -0.788 0.000 1.006 37 D CA 0.687 54.434 54.000 -0.422 0.000 0.893 37 D CB 0.363 41.031 40.800 -0.219 0.000 1.019 37 D HN 0.060 nan 8.370 nan 0.000 0.503 38 W N 0.287 121.529 121.300 -0.097 0.000 2.715 38 W HA 0.328 4.987 4.660 -0.003 0.000 0.331 38 W C -0.903 175.723 176.519 0.178 0.000 1.031 38 W CA -0.974 56.330 57.345 -0.069 0.000 1.237 38 W CB 1.060 30.494 29.460 -0.044 0.000 1.378 38 W HN -0.263 nan 8.180 nan 0.000 0.454 39 W N 3.915 125.266 121.300 0.086 0.000 2.496 39 W HA 0.533 5.190 4.660 -0.004 0.000 0.327 39 W C -0.137 176.443 176.519 0.103 0.000 1.086 39 W CA -2.237 55.148 57.345 0.067 0.000 1.222 39 W CB 1.159 30.628 29.460 0.015 0.000 1.304 39 W HN 0.052 nan 8.180 nan 0.000 0.547 40 M N 3.361 123.131 119.600 0.283 0.000 2.120 40 M HA 0.400 4.878 4.480 -0.003 0.000 0.354 40 M C -1.029 175.378 176.300 0.178 0.000 1.287 40 M CA 0.554 55.970 55.300 0.193 0.000 1.103 40 M CB 0.098 32.771 32.600 0.121 0.000 1.623 40 M HN 0.310 nan 8.290 nan 0.000 0.471 41 C N 3.383 122.795 119.300 0.185 0.000 2.779 41 C HA 0.681 5.139 4.460 -0.003 0.000 0.314 41 C C -0.746 174.333 174.990 0.148 0.000 1.231 41 C CA -0.805 58.318 59.018 0.174 0.000 1.652 41 C CB 2.205 30.062 27.740 0.196 0.000 2.198 41 C HN 0.782 nan 8.230 nan 0.000 0.483 42 Q N 1.246 121.135 119.800 0.148 0.000 2.321 42 Q HA 0.603 4.941 4.340 -0.003 0.000 0.270 42 Q C -1.571 174.476 176.000 0.079 0.000 1.032 42 Q CA -0.429 55.456 55.803 0.137 0.000 0.784 42 Q CB 1.073 29.925 28.738 0.190 0.000 1.264 42 Q HN 0.719 nan 8.270 nan 0.000 0.448 43 L N 4.318 125.576 121.223 0.058 0.000 2.462 43 L HA 0.034 4.372 4.340 -0.003 0.000 0.272 43 L C 1.317 178.166 176.870 -0.035 0.000 1.166 43 L CA -0.258 54.584 54.840 0.004 0.000 0.880 43 L CB 0.856 42.932 42.059 0.029 0.000 1.142 43 L HN 0.695 nan 8.230 nan 0.000 0.473 44 V N 2.482 122.301 119.914 -0.158 0.000 2.287 44 V HA -0.267 3.851 4.120 -0.003 0.000 0.248 44 V C 1.591 177.664 176.094 -0.035 0.000 1.053 44 V CA 1.941 64.127 62.300 -0.190 0.000 1.027 44 V CB -0.358 31.265 31.823 -0.332 0.000 0.646 44 V HN 0.839 nan 8.190 nan 0.000 0.447 45 D N 0.020 120.405 120.400 -0.026 0.000 2.110 45 D HA -0.080 4.558 4.640 -0.003 0.000 0.202 45 D C 2.428 178.739 176.300 0.020 0.000 0.975 45 D CA 1.787 55.788 54.000 0.003 0.000 0.839 45 D CB -0.336 40.464 40.800 -0.001 0.000 0.996 45 D HN 0.570 nan 8.370 nan 0.000 0.464 46 S N -0.792 114.920 115.700 0.021 0.000 2.470 46 S HA 0.153 4.622 4.470 -0.003 0.000 0.225 46 S C 1.899 176.523 174.600 0.040 0.000 1.006 46 S CA 1.067 59.285 58.200 0.030 0.000 0.934 46 S CB 0.129 63.347 63.200 0.030 0.000 0.778 46 S HN 0.336 nan 8.310 nan 0.000 0.517 47 G N 1.387 110.217 108.800 0.050 0.000 2.189 47 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.267 47 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.267 47 G C 0.006 174.947 174.900 0.067 0.000 0.975 47 G CA 0.504 45.645 45.100 0.069 0.000 0.644 47 G HN 0.622 nan 8.290 nan 0.000 0.537 48 K N 0.617 121.053 120.400 0.059 0.000 2.295 48 K HA 0.528 4.846 4.320 -0.003 0.000 0.270 48 K C 0.122 176.769 176.600 0.078 0.000 1.011 48 K CA 0.326 56.650 56.287 0.062 0.000 0.953 48 K CB 0.863 33.397 32.500 0.056 0.000 0.956 48 K HN 0.182 nan 8.250 nan 0.000 0.477 49 S N -0.216 115.532 115.700 0.079 0.000 2.599 49 S HA 0.856 5.324 4.470 -0.003 0.000 0.287 49 S C -0.413 174.245 174.600 0.097 0.000 1.105 49 S CA -0.652 57.604 58.200 0.094 0.000 0.899 49 S CB 2.178 65.429 63.200 0.086 0.000 1.100 49 S HN 0.890 nan 8.310 nan 0.000 0.482 50 G N 0.251 109.121 108.800 0.117 0.000 2.324 50 G HA2 0.353 4.311 3.960 -0.003 0.000 0.293 50 G HA3 0.353 4.311 3.960 -0.003 0.000 0.293 50 G C -2.148 172.850 174.900 0.165 0.000 1.297 50 G CA -1.020 44.152 45.100 0.121 0.000 0.853 50 G HN 0.618 nan 8.290 nan 0.000 0.535 51 L N 0.364 121.689 121.223 0.169 0.000 2.350 51 L HA 0.697 5.035 4.340 -0.003 0.000 0.275 51 L C 0.610 177.697 176.870 0.362 0.000 1.099 51 L CA -0.871 54.118 54.840 0.249 0.000 0.808 51 L CB 1.316 43.467 42.059 0.152 0.000 1.149 51 L HN 0.765 nan 8.230 nan 0.000 0.442 52 V N 0.710 120.831 119.914 0.345 0.000 3.114 52 V HA 0.610 4.728 4.120 -0.003 0.000 0.308 52 V C -2.793 173.075 176.094 -0.376 0.000 1.168 52 V CA -2.680 59.644 62.300 0.041 0.000 1.015 52 V CB 1.915 33.766 31.823 0.047 0.000 1.050 52 V HN 0.465 nan 8.190 nan 0.000 0.433 53 P HA 0.319 nan 4.420 nan 0.000 0.271 53 P C 0.695 177.347 177.300 -1.081 0.000 1.226 53 P CA 0.506 62.701 63.100 -1.509 0.000 0.765 53 P CB 1.290 31.751 31.700 -2.066 0.000 0.835 54 A N 4.498 126.639 122.820 -1.131 0.000 1.933 54 A HA -0.209 4.109 4.320 -0.003 0.000 0.218 54 A C 1.791 178.703 177.584 -1.120 0.000 1.175 54 A CA 1.384 52.530 52.037 -1.485 0.000 0.628 54 A CB -0.935 17.091 19.000 -1.624 0.000 0.814 54 A HN 0.634 nan 8.150 nan 0.000 0.444 55 Q N -1.254 118.093 119.800 -0.755 0.000 2.482 55 Q HA 0.006 4.344 4.340 -0.003 0.000 0.209 55 Q C 0.563 176.523 176.000 -0.066 0.000 0.961 55 Q CA 0.573 56.138 55.803 -0.396 0.000 0.945 55 Q CB -0.395 28.159 28.738 -0.306 0.000 1.012 55 Q HN 0.549 nan 8.270 nan 0.000 0.515 56 F N 0.644 120.372 119.950 -0.370 0.000 2.776 56 F HA 0.325 4.851 4.527 -0.001 0.000 0.300 56 F C 0.636 176.405 175.800 -0.052 0.000 1.116 56 F CA -0.953 56.966 58.000 -0.135 0.000 1.375 56 F CB 0.432 39.337 39.000 -0.159 0.000 1.109 56 F HN -0.045 nan 8.300 nan 0.000 0.585 57 I N 1.061 121.645 120.570 0.023 0.000 2.406 57 I HA 0.260 4.429 4.170 -0.003 0.000 0.290 57 I C -0.100 176.089 176.117 0.120 0.000 0.999 57 I CA -0.817 60.542 61.300 0.098 0.000 1.124 57 I CB 1.483 39.603 38.000 0.199 0.000 1.289 57 I HN -0.081 nan 8.210 nan 0.000 0.441 58 E N 6.891 127.178 120.200 0.146 0.000 2.171 58 E HA 0.427 4.775 4.350 -0.003 0.000 0.271 58 E C -2.482 174.220 176.600 0.170 0.000 0.916 58 E CA -1.783 54.709 56.400 0.153 0.000 0.774 58 E CB 2.032 31.789 29.700 0.095 0.000 1.128 58 E HN 0.227 nan 8.360 nan 0.000 0.403 59 P HA -0.031 nan 4.420 nan 0.000 0.269 59 P C -0.194 177.160 177.300 0.089 0.000 1.209 59 P CA -0.047 63.133 63.100 0.134 0.000 0.776 59 P CB 0.662 32.428 31.700 0.110 0.000 0.876 60 V N 0.000 119.957 119.914 0.072 0.000 2.409 60 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 60 V CA 0.000 62.332 62.300 0.053 0.000 1.235 60 V CB 0.000 31.850 31.823 0.045 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556