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 1z9z_1_A DATA FIRST_RESID 1 DATA SEQUENCE GMERGIVQYD FMAESQDELT IKSGDKVYIL DDKKSKDWWM CQLVDSGKSG DATA SEQUENCE LVPAQFIEPV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.959 174.900 0.098 0.000 0.946 1 G CA 0.000 45.123 45.100 0.039 0.000 0.502 2 M N 0.586 120.187 119.600 0.001 0.000 2.345 2 M HA -0.144 4.337 4.480 0.001 0.000 0.253 2 M C 0.852 177.172 176.300 0.033 0.000 1.068 2 M CA 2.390 57.694 55.300 0.006 0.000 1.069 2 M CB 0.009 32.593 32.600 -0.026 0.000 1.292 2 M HN 0.308 nan 8.290 nan 0.000 0.430 3 E N 0.095 120.327 120.200 0.053 0.000 2.234 3 E HA 0.438 4.789 4.350 0.001 0.000 0.266 3 E C -1.156 175.510 176.600 0.110 0.000 0.877 3 E CA -0.697 55.731 56.400 0.047 0.000 0.758 3 E CB 1.214 30.900 29.700 -0.023 0.000 1.170 3 E HN 0.413 nan 8.360 nan 0.000 0.415 4 R N 1.905 122.455 120.500 0.083 0.000 2.787 4 R HA 0.765 5.106 4.340 0.001 0.000 0.271 4 R C -0.376 175.956 176.300 0.054 0.000 0.993 4 R CA -0.824 55.314 56.100 0.065 0.000 0.993 4 R CB 2.152 32.470 30.300 0.031 0.000 1.155 4 R HN 0.562 nan 8.270 nan 0.000 0.486 5 G N 0.792 109.620 108.800 0.046 0.000 2.695 5 G HA2 0.630 4.591 3.960 0.001 0.000 0.290 5 G HA3 0.630 4.591 3.960 0.001 0.000 0.290 5 G C -1.270 173.657 174.900 0.045 0.000 1.410 5 G CA -0.634 44.514 45.100 0.079 0.000 0.844 5 G HN 0.368 nan 8.290 nan 0.000 0.478 6 I N 0.810 121.415 120.570 0.058 0.000 2.466 6 I HA 0.283 4.454 4.170 0.001 0.000 0.289 6 I C -0.054 176.095 176.117 0.055 0.000 1.026 6 I CA -1.013 60.307 61.300 0.034 0.000 1.078 6 I CB 2.170 40.177 38.000 0.012 0.000 1.249 6 I HN 0.107 nan 8.210 nan 0.000 0.429 7 V N 6.481 126.426 119.914 0.053 0.000 2.655 7 V HA 0.012 4.133 4.120 0.001 0.000 0.300 7 V C 0.877 176.977 176.094 0.011 0.000 1.044 7 V CA 0.075 62.418 62.300 0.072 0.000 1.095 7 V CB 0.984 32.857 31.823 0.084 0.000 0.952 7 V HN 0.770 nan 8.190 nan 0.000 0.485 8 Q N 2.722 122.526 119.800 0.007 0.000 2.316 8 Q HA 0.257 4.598 4.340 0.001 0.000 0.235 8 Q C -0.690 175.036 176.000 -0.455 0.000 0.863 8 Q CA 0.577 56.279 55.803 -0.169 0.000 0.939 8 Q CB 0.936 29.608 28.738 -0.110 0.000 1.108 8 Q HN 0.805 nan 8.270 nan 0.000 0.522 9 Y N 0.001 120.091 120.300 -0.349 0.000 2.562 9 Y HA 0.274 4.824 4.550 0.001 0.000 0.345 9 Y C -0.377 175.338 175.900 -0.309 0.000 1.045 9 Y CA -1.488 56.306 58.100 -0.509 0.000 1.028 9 Y CB 1.307 39.041 38.460 -1.210 0.000 1.297 9 Y HN -0.181 nan 8.280 nan 0.000 0.463 10 D N 1.956 122.348 120.400 -0.012 0.000 2.424 10 D HA 0.162 4.803 4.640 0.001 0.000 0.244 10 D C -1.118 175.309 176.300 0.213 0.000 1.134 10 D CA 0.754 54.801 54.000 0.078 0.000 0.881 10 D CB 0.628 41.456 40.800 0.047 0.000 1.191 10 D HN 0.360 nan 8.370 nan 0.000 0.445 11 F N 2.248 122.273 119.950 0.125 0.000 2.585 11 F HA 0.345 4.873 4.527 0.001 0.000 0.319 11 F C -1.395 174.498 175.800 0.154 0.000 1.165 11 F CA -0.926 57.202 58.000 0.212 0.000 0.949 11 F CB 1.269 40.488 39.000 0.366 0.000 1.218 11 F HN 0.171 nan 8.300 nan 0.000 0.453 12 M N 6.229 125.483 119.600 -0.577 0.000 2.129 12 M HA 0.706 5.187 4.480 0.001 0.000 0.348 12 M C -0.495 175.326 176.300 -0.798 0.000 1.116 12 M CA -0.604 54.401 55.300 -0.493 0.000 1.022 12 M CB 1.248 33.709 32.600 -0.231 0.000 1.599 12 M HN 0.859 nan 8.290 nan 0.000 0.449 13 A N 4.283 126.810 122.820 -0.488 0.000 2.548 13 A HA 0.097 4.418 4.320 0.001 0.000 0.247 13 A C 0.529 178.007 177.584 -0.176 0.000 1.067 13 A CA 0.202 52.080 52.037 -0.265 0.000 0.757 13 A CB 0.096 19.068 19.000 -0.046 0.000 0.996 13 A HN 0.934 nan 8.150 nan 0.000 0.504 14 E N 0.790 120.925 120.200 -0.109 0.000 2.447 14 E HA 0.070 4.420 4.350 0.001 0.000 0.204 14 E C 0.456 177.039 176.600 -0.028 0.000 0.977 14 E CA 0.937 57.305 56.400 -0.053 0.000 0.950 14 E CB 0.416 30.105 29.700 -0.019 0.000 0.975 14 E HN 0.790 nan 8.360 nan 0.000 0.496 15 S N -0.172 115.514 115.700 -0.023 0.000 2.661 15 S HA 0.199 4.670 4.470 0.001 0.000 0.285 15 S C 0.803 175.389 174.600 -0.023 0.000 1.138 15 S CA -0.633 57.550 58.200 -0.030 0.000 0.855 15 S CB 1.901 65.071 63.200 -0.050 0.000 1.136 15 S HN -0.108 nan 8.310 nan 0.000 0.484 16 Q N 1.119 120.905 119.800 -0.024 0.000 2.181 16 Q HA -0.134 4.207 4.340 0.001 0.000 0.205 16 Q C 0.884 176.880 176.000 -0.008 0.000 0.980 16 Q CA 2.302 58.097 55.803 -0.013 0.000 0.862 16 Q CB -0.876 27.853 28.738 -0.015 0.000 0.905 16 Q HN 0.846 nan 8.270 nan 0.000 0.429 17 D N -0.374 120.009 120.400 -0.028 0.000 2.339 17 D HA 0.026 4.667 4.640 0.001 0.000 0.217 17 D C -0.287 176.015 176.300 0.003 0.000 1.050 17 D CA -0.042 53.942 54.000 -0.026 0.000 0.856 17 D CB 0.011 40.773 40.800 -0.062 0.000 0.922 17 D HN 0.463 nan 8.370 nan 0.000 0.518 18 E N -0.483 119.739 120.200 0.037 0.000 2.254 18 E HA 0.531 4.882 4.350 0.001 0.000 0.261 18 E C -1.030 175.684 176.600 0.191 0.000 1.051 18 E CA -1.158 55.337 56.400 0.159 0.000 0.902 18 E CB 1.861 31.706 29.700 0.242 0.000 1.168 18 E HN 0.020 nan 8.360 nan 0.000 0.423 19 L N 0.644 122.057 121.223 0.316 0.000 2.381 19 L HA 0.339 4.680 4.340 0.001 0.000 0.274 19 L C -0.858 176.205 176.870 0.321 0.000 0.988 19 L CA -0.168 54.825 54.840 0.256 0.000 0.824 19 L CB 2.005 44.205 42.059 0.236 0.000 1.263 19 L HN 0.391 nan 8.230 nan 0.000 0.410 20 T N 6.654 121.308 114.554 0.168 0.000 2.851 20 T HA 0.590 4.941 4.350 0.001 0.000 0.298 20 T C -0.059 174.745 174.700 0.174 0.000 0.977 20 T CA 0.221 62.394 62.100 0.121 0.000 1.126 20 T CB -0.038 68.846 68.868 0.026 0.000 0.916 20 T HN 0.577 nan 8.240 nan 0.000 0.529 21 I N -0.413 120.291 120.570 0.223 0.000 2.994 21 I HA 0.742 4.912 4.170 0.001 0.000 0.306 21 I C -1.150 175.058 176.117 0.152 0.000 1.195 21 I CA -1.379 60.038 61.300 0.195 0.000 1.001 21 I CB 2.279 40.431 38.000 0.252 0.000 1.244 21 I HN 0.162 nan 8.210 nan 0.000 0.437 22 K N 2.281 122.739 120.400 0.097 0.000 2.318 22 K HA 0.396 4.716 4.320 0.001 0.000 0.249 22 K C -0.543 176.076 176.600 0.030 0.000 0.942 22 K CA -0.838 55.482 56.287 0.056 0.000 0.808 22 K CB 2.167 34.686 32.500 0.031 0.000 1.189 22 K HN 0.783 nan 8.250 nan 0.000 0.428 23 S N 0.191 115.887 115.700 -0.006 0.000 2.573 23 S HA 0.190 4.661 4.470 0.001 0.000 0.297 23 S C 1.229 175.807 174.600 -0.037 0.000 1.280 23 S CA 1.837 60.007 58.200 -0.051 0.000 1.061 23 S CB -0.377 62.759 63.200 -0.107 0.000 0.812 23 S HN 0.842 nan 8.310 nan 0.000 0.500 24 G N 4.024 112.801 108.800 -0.038 0.000 2.217 24 G HA2 -0.197 3.764 3.960 0.001 0.000 0.246 24 G HA3 -0.197 3.764 3.960 0.001 0.000 0.246 24 G C -0.219 174.673 174.900 -0.014 0.000 0.990 24 G CA 0.145 45.228 45.100 -0.029 0.000 0.627 24 G HN 0.723 nan 8.290 nan 0.000 0.522 25 D N 1.599 121.999 120.400 0.001 0.000 2.414 25 D HA 0.410 5.051 4.640 0.001 0.000 0.242 25 D C 0.729 177.027 176.300 -0.004 0.000 1.129 25 D CA 0.405 54.408 54.000 0.006 0.000 0.885 25 D CB 0.666 41.485 40.800 0.031 0.000 1.198 25 D HN 0.362 nan 8.370 nan 0.000 0.437 26 K N 0.896 121.277 120.400 -0.033 0.000 2.172 26 K HA 0.467 4.787 4.320 0.001 0.000 0.276 26 K C -0.212 176.324 176.600 -0.108 0.000 1.013 26 K CA -0.801 55.444 56.287 -0.071 0.000 0.913 26 K CB 1.581 34.020 32.500 -0.101 0.000 1.055 26 K HN 0.274 nan 8.250 nan 0.000 0.461 27 V N -0.309 119.540 119.914 -0.108 0.000 3.102 27 V HA 0.508 4.629 4.120 0.001 0.000 0.312 27 V C -1.276 174.711 176.094 -0.179 0.000 1.135 27 V CA -1.139 61.096 62.300 -0.107 0.000 1.022 27 V CB 1.016 32.873 31.823 0.056 0.000 1.056 27 V HN 0.544 nan 8.190 nan 0.000 0.436 28 Y N 1.563 121.898 120.300 0.060 0.000 2.323 28 Y HA 0.663 5.213 4.550 0.001 0.000 0.331 28 Y C 0.430 176.359 175.900 0.048 0.000 1.092 28 Y CA -1.024 57.101 58.100 0.041 0.000 1.150 28 Y CB 1.322 39.799 38.460 0.029 0.000 1.200 28 Y HN 0.509 nan 8.280 nan 0.000 0.472 29 I N 4.821 125.498 120.570 0.178 0.000 2.287 29 I HA 0.101 4.272 4.170 0.001 0.000 0.290 29 I C 0.593 176.720 176.117 0.018 0.000 1.069 29 I CA 0.146 61.487 61.300 0.069 0.000 1.237 29 I CB 0.582 38.550 38.000 -0.053 0.000 1.418 29 I HN 0.696 nan 8.210 nan 0.000 0.481 30 L N 3.776 125.024 121.223 0.040 0.000 2.209 30 L HA 0.141 4.482 4.340 0.001 0.000 0.207 30 L C 0.312 177.158 176.870 -0.041 0.000 1.094 30 L CA 0.908 55.753 54.840 0.009 0.000 0.790 30 L CB -0.074 42.009 42.059 0.040 0.000 0.932 30 L HN 0.591 nan 8.230 nan 0.000 0.447 31 D N -0.179 120.183 120.400 -0.062 0.000 2.470 31 D HA 0.104 4.745 4.640 0.001 0.000 0.233 31 D C -1.020 175.150 176.300 -0.218 0.000 1.372 31 D CA -0.321 53.621 54.000 -0.097 0.000 0.994 31 D CB 1.236 42.028 40.800 -0.014 0.000 1.377 31 D HN 0.105 nan 8.370 nan 0.000 0.586 32 D N 2.014 122.161 120.400 -0.423 0.000 2.501 32 D HA 0.114 4.755 4.640 0.001 0.000 0.224 32 D C 0.681 176.806 176.300 -0.293 0.000 1.202 32 D CA -0.122 53.407 54.000 -0.785 0.000 0.829 32 D CB 0.396 40.235 40.800 -1.603 0.000 1.023 32 D HN 0.241 nan 8.370 nan 0.000 0.499 33 K N 0.400 120.719 120.400 -0.135 0.000 2.284 33 K HA 0.150 4.471 4.320 0.001 0.000 0.198 33 K C 1.564 178.176 176.600 0.020 0.000 1.048 33 K CA 0.189 56.448 56.287 -0.047 0.000 0.987 33 K CB 0.678 33.149 32.500 -0.049 0.000 0.800 33 K HN 0.010 nan 8.250 nan 0.000 0.486 34 K N 0.525 120.952 120.400 0.046 0.000 2.186 34 K HA 0.044 4.365 4.320 0.001 0.000 0.202 34 K C 0.726 177.391 176.600 0.108 0.000 1.052 34 K CA 0.391 56.719 56.287 0.069 0.000 0.965 34 K CB 0.457 32.995 32.500 0.064 0.000 0.746 34 K HN -0.095 nan 8.250 nan 0.000 0.457 35 S N -0.304 115.499 115.700 0.172 0.000 2.546 35 S HA 0.264 4.735 4.470 0.001 0.000 0.272 35 S C -0.325 174.426 174.600 0.251 0.000 1.140 35 S CA -0.813 57.505 58.200 0.197 0.000 0.920 35 S CB 1.492 64.840 63.200 0.248 0.000 1.083 35 S HN 0.023 nan 8.310 nan 0.000 0.476 36 K N 1.835 122.326 120.400 0.153 0.000 2.418 36 K HA 0.093 4.414 4.320 0.001 0.000 0.195 36 K C 0.166 176.709 176.600 -0.094 0.000 1.035 36 K CA 0.698 57.053 56.287 0.112 0.000 1.003 36 K CB 0.121 32.652 32.500 0.053 0.000 0.793 36 K HN 0.479 nan 8.250 nan 0.000 0.494 37 D N -1.019 119.307 120.400 -0.125 0.000 2.394 37 D HA 0.021 4.662 4.640 0.001 0.000 0.226 37 D C -0.382 175.506 176.300 -0.687 0.000 0.990 37 D CA 0.665 54.414 54.000 -0.419 0.000 0.902 37 D CB 0.340 40.950 40.800 -0.316 0.000 1.038 37 D HN 0.067 nan 8.370 nan 0.000 0.499 38 W N 0.224 121.436 121.300 -0.147 0.000 2.619 38 W HA 0.360 5.021 4.660 0.002 0.000 0.327 38 W C -0.902 175.708 176.519 0.153 0.000 1.027 38 W CA -0.956 56.328 57.345 -0.102 0.000 1.233 38 W CB 1.196 30.623 29.460 -0.056 0.000 1.370 38 W HN -0.262 nan 8.180 nan 0.000 0.453 39 W N 4.518 125.891 121.300 0.123 0.000 2.573 39 W HA 0.507 5.168 4.660 0.001 0.000 0.326 39 W C -0.048 176.535 176.519 0.107 0.000 1.049 39 W CA -2.495 54.900 57.345 0.082 0.000 1.220 39 W CB 1.297 30.775 29.460 0.030 0.000 1.373 39 W HN 0.032 nan 8.180 nan 0.000 0.507 40 M N 3.673 123.445 119.600 0.286 0.000 2.184 40 M HA 0.324 4.805 4.480 0.001 0.000 0.351 40 M C -0.823 175.589 176.300 0.186 0.000 1.395 40 M CA 0.797 56.213 55.300 0.193 0.000 1.117 40 M CB 0.147 32.818 32.600 0.117 0.000 1.708 40 M HN 0.381 nan 8.290 nan 0.000 0.468 41 C N 3.146 122.563 119.300 0.195 0.000 3.044 41 C HA 0.655 5.116 4.460 0.001 0.000 0.315 41 C C -0.661 174.435 174.990 0.177 0.000 1.320 41 C CA -0.715 58.419 59.018 0.193 0.000 1.582 41 C CB 2.340 30.211 27.740 0.218 0.000 2.039 41 C HN 0.818 nan 8.230 nan 0.000 0.466 42 Q N 0.840 120.759 119.800 0.198 0.000 2.305 42 Q HA 0.595 4.936 4.340 0.001 0.000 0.271 42 Q C -1.762 174.341 176.000 0.172 0.000 1.046 42 Q CA -0.456 55.468 55.803 0.202 0.000 0.798 42 Q CB 1.211 30.103 28.738 0.256 0.000 1.286 42 Q HN 0.725 nan 8.270 nan 0.000 0.435 43 L N 4.269 125.566 121.223 0.123 0.000 2.462 43 L HA 0.042 4.383 4.340 0.001 0.000 0.272 43 L C 1.351 178.244 176.870 0.039 0.000 1.166 43 L CA -0.256 54.620 54.840 0.060 0.000 0.880 43 L CB 0.799 42.897 42.059 0.065 0.000 1.142 43 L HN 0.704 nan 8.230 nan 0.000 0.473 44 V N 2.403 122.254 119.914 -0.106 0.000 2.287 44 V HA -0.279 3.842 4.120 0.001 0.000 0.248 44 V C 1.631 177.733 176.094 0.013 0.000 1.053 44 V CA 1.962 64.170 62.300 -0.154 0.000 1.027 44 V CB -0.378 31.244 31.823 -0.335 0.000 0.646 44 V HN 0.837 nan 8.190 nan 0.000 0.447 45 D N 0.029 120.430 120.400 0.002 0.000 2.120 45 D HA -0.080 4.561 4.640 0.001 0.000 0.202 45 D C 2.424 178.749 176.300 0.042 0.000 0.972 45 D CA 1.786 55.800 54.000 0.023 0.000 0.837 45 D CB -0.219 40.587 40.800 0.011 0.000 0.989 45 D HN 0.596 nan 8.370 nan 0.000 0.469 46 S N -1.078 114.650 115.700 0.047 0.000 2.458 46 S HA 0.220 4.691 4.470 0.001 0.000 0.223 46 S C 1.862 176.501 174.600 0.065 0.000 1.019 46 S CA 0.976 59.206 58.200 0.051 0.000 0.937 46 S CB 0.481 63.709 63.200 0.047 0.000 0.788 46 S HN 0.303 nan 8.310 nan 0.000 0.511 47 G N 1.430 110.283 108.800 0.089 0.000 2.179 47 G HA2 -0.265 3.696 3.960 0.001 0.000 0.260 47 G HA3 -0.265 3.696 3.960 0.001 0.000 0.260 47 G C -0.023 174.934 174.900 0.094 0.000 0.977 47 G CA 0.302 45.466 45.100 0.107 0.000 0.641 47 G HN 0.590 nan 8.290 nan 0.000 0.533 48 K N 1.099 121.550 120.400 0.085 0.000 2.401 48 K HA 0.450 4.771 4.320 0.001 0.000 0.278 48 K C 0.571 177.231 176.600 0.101 0.000 1.018 48 K CA 0.787 57.123 56.287 0.081 0.000 0.981 48 K CB 0.920 33.464 32.500 0.074 0.000 0.933 48 K HN 0.560 nan 8.250 nan 0.000 0.477 49 S N 0.519 116.275 115.700 0.094 0.000 2.570 49 S HA 0.884 5.355 4.470 0.001 0.000 0.286 49 S C -0.167 174.496 174.600 0.106 0.000 1.099 49 S CA -0.407 57.857 58.200 0.107 0.000 0.913 49 S CB 2.366 65.622 63.200 0.094 0.000 1.085 49 S HN 0.867 nan 8.310 nan 0.000 0.480 50 G N 0.466 109.342 108.800 0.127 0.000 2.317 50 G HA2 0.372 4.333 3.960 0.001 0.000 0.293 50 G HA3 0.372 4.333 3.960 0.001 0.000 0.293 50 G C -1.951 173.050 174.900 0.169 0.000 1.287 50 G CA -1.062 44.114 45.100 0.126 0.000 0.850 50 G HN 0.856 nan 8.290 nan 0.000 0.515 51 L N 0.574 121.897 121.223 0.166 0.000 2.349 51 L HA 0.667 5.008 4.340 0.001 0.000 0.275 51 L C 0.651 177.729 176.870 0.346 0.000 1.115 51 L CA -0.805 54.172 54.840 0.228 0.000 0.820 51 L CB 1.252 43.371 42.059 0.100 0.000 1.135 51 L HN 0.742 nan 8.230 nan 0.000 0.445 52 V N 0.978 121.089 119.914 0.328 0.000 3.130 52 V HA 0.647 4.768 4.120 0.001 0.000 0.310 52 V C -2.771 173.128 176.094 -0.325 0.000 1.158 52 V CA -2.757 59.550 62.300 0.011 0.000 1.029 52 V CB 1.906 33.748 31.823 0.032 0.000 1.057 52 V HN 0.456 nan 8.190 nan 0.000 0.436 53 P HA 0.291 nan 4.420 nan 0.000 0.267 53 P C 0.738 177.446 177.300 -0.985 0.000 1.209 53 P CA 0.598 62.871 63.100 -1.378 0.000 0.763 53 P CB 1.147 31.663 31.700 -1.973 0.000 0.816 54 A N 4.750 126.919 122.820 -1.086 0.000 1.917 54 A HA -0.262 4.058 4.320 0.001 0.000 0.219 54 A C 1.926 178.882 177.584 -1.047 0.000 1.182 54 A CA 1.849 52.962 52.037 -1.540 0.000 0.633 54 A CB -1.218 16.665 19.000 -1.862 0.000 0.819 54 A HN 0.703 nan 8.150 nan 0.000 0.448 55 Q N -1.992 117.355 119.800 -0.756 0.000 2.500 55 Q HA -0.069 4.272 4.340 0.001 0.000 0.213 55 Q C 0.774 176.758 176.000 -0.028 0.000 0.974 55 Q CA 0.945 56.510 55.803 -0.397 0.000 0.918 55 Q CB -0.302 28.218 28.738 -0.363 0.000 0.980 55 Q HN 0.541 nan 8.270 nan 0.000 0.505 56 F N 0.825 120.594 119.950 -0.302 0.000 2.765 56 F HA 0.308 4.836 4.527 0.001 0.000 0.302 56 F C 0.525 176.307 175.800 -0.030 0.000 1.111 56 F CA -0.844 57.117 58.000 -0.065 0.000 1.359 56 F CB 0.403 39.350 39.000 -0.088 0.000 1.097 56 F HN 0.020 nan 8.300 nan 0.000 0.577 57 I N 0.854 121.454 120.570 0.051 0.000 2.382 57 I HA 0.198 4.369 4.170 0.001 0.000 0.286 57 I C -0.078 176.123 176.117 0.140 0.000 1.002 57 I CA -0.911 60.461 61.300 0.118 0.000 1.135 57 I CB 1.272 39.405 38.000 0.221 0.000 1.288 57 I HN -0.134 nan 8.210 nan 0.000 0.448 58 E N 9.182 129.464 120.200 0.137 0.000 2.044 58 E HA 0.415 4.766 4.350 0.001 0.000 0.282 58 E C -2.534 174.153 176.600 0.144 0.000 1.031 58 E CA -2.164 54.311 56.400 0.125 0.000 0.824 58 E CB 0.976 30.719 29.700 0.071 0.000 1.076 58 E HN 0.220 nan 8.360 nan 0.000 0.395 59 P HA -0.056 nan 4.420 nan 0.000 0.265 59 P C -0.295 177.052 177.300 0.078 0.000 1.193 59 P CA -0.176 63.003 63.100 0.132 0.000 0.765 59 P CB 0.551 32.326 31.700 0.124 0.000 0.823 60 V N 0.000 119.948 119.914 0.057 0.000 2.409 60 V HA 0.000 4.121 4.120 0.001 0.000 0.244 60 V CA 0.000 62.322 62.300 0.037 0.000 1.235 60 V CB 0.000 31.841 31.823 0.030 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556