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 1vsp_1_X 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 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 P HA 0.124 nan 4.420 nan 0.000 0.244 2 P C -0.545 176.756 177.300 0.001 0.000 1.723 2 P CA -0.125 62.975 63.100 0.001 0.000 1.110 2 P CB -0.222 31.479 31.700 0.001 0.000 1.972 3 R N 2.070 122.570 120.500 0.000 0.000 2.216 3 R HA 0.394 4.734 4.340 0.000 0.000 0.332 3 R C -0.278 176.022 176.300 -0.000 0.000 1.056 3 R CA -0.575 55.525 56.100 0.000 0.000 0.901 3 R CB -0.090 30.210 30.300 -0.000 0.000 1.039 3 R HN 0.264 nan 8.270 nan 0.000 0.456 4 L N 2.780 124.003 121.223 -0.000 0.000 2.341 4 L HA 0.423 4.763 4.340 0.000 0.000 0.278 4 L C -0.404 176.466 176.870 -0.001 0.000 1.005 4 L CA -0.460 54.379 54.840 -0.001 0.000 0.818 4 L CB 1.555 43.614 42.059 -0.000 0.000 1.259 4 L HN 0.485 nan 8.230 nan 0.000 0.418 5 K N 4.356 124.755 120.400 -0.002 0.000 2.166 5 K HA 0.283 4.603 4.320 0.000 0.000 0.273 5 K C -1.197 175.400 176.600 -0.004 0.000 1.095 5 K CA -0.167 56.119 56.287 -0.003 0.000 0.985 5 K CB -0.012 32.487 32.500 -0.003 0.000 1.172 5 K HN 0.553 nan 8.250 nan 0.000 0.401 6 V N 6.352 126.263 119.914 -0.005 0.000 2.247 6 V HA 0.137 4.257 4.120 0.000 0.000 0.262 6 V C -0.293 175.795 176.094 -0.010 0.000 1.096 6 V CA -0.761 61.535 62.300 -0.007 0.000 0.895 6 V CB 0.074 31.893 31.823 -0.006 0.000 1.141 6 V HN 0.598 nan 8.190 nan 0.000 0.478 7 K N 4.694 125.087 120.400 -0.011 0.000 2.240 7 K HA 0.600 4.920 4.320 0.000 0.000 0.271 7 K C 0.702 177.290 176.600 -0.020 0.000 1.018 7 K CA -0.747 55.532 56.287 -0.013 0.000 0.874 7 K CB 2.269 34.763 32.500 -0.011 0.000 1.098 7 K HN 0.450 nan 8.250 nan 0.000 0.458 8 L N 2.344 123.552 121.223 -0.024 0.000 1.882 8 L HA -0.116 4.224 4.340 0.000 0.000 0.222 8 L C 1.151 177.999 176.870 -0.036 0.000 1.095 8 L CA 0.931 55.749 54.840 -0.037 0.000 0.794 8 L CB -1.058 40.979 42.059 -0.037 0.000 0.886 8 L HN 0.718 nan 8.230 nan 0.000 0.429 9 V N -4.085 115.811 119.914 -0.031 0.000 5.065 9 V HA -0.177 3.943 4.120 0.000 0.000 0.287 9 V C -0.001 176.077 176.094 -0.027 0.000 0.392 9 V CA 1.511 63.796 62.300 -0.025 0.000 0.766 9 V CB -2.453 29.360 31.823 -0.018 0.000 0.671 9 V HN 0.925 nan 8.190 nan 0.000 1.405 10 K N -0.291 120.085 120.400 -0.039 0.000 1.740 10 K HA 0.605 4.925 4.320 0.000 0.000 0.273 10 K C 0.136 176.713 176.600 -0.039 0.000 0.796 10 K CA 0.121 56.388 56.287 -0.034 0.000 0.535 10 K CB 0.832 33.313 32.500 -0.031 0.000 2.513 10 K HN 0.401 nan 8.250 nan 0.000 0.873 11 S N 3.333 119.016 115.700 -0.028 0.000 2.430 11 S HA 0.208 4.678 4.470 0.000 0.000 0.282 11 S C -1.745 172.813 174.600 -0.069 0.000 1.186 11 S CA -1.159 57.015 58.200 -0.043 0.000 1.060 11 S CB 0.221 63.420 63.200 -0.002 0.000 0.966 11 S HN 0.202 nan 8.310 nan 0.000 0.501 12 P HA 0.247 nan 4.420 nan 0.000 0.198 12 P C -0.052 177.141 177.300 -0.179 0.000 1.161 12 P CA -0.168 62.880 63.100 -0.086 0.000 0.883 12 P CB -0.193 31.479 31.700 -0.046 0.000 0.725 13 I N 0.923 121.412 120.570 -0.134 0.000 2.996 13 I HA 0.087 4.257 4.170 0.000 0.000 0.310 13 I C 1.720 177.707 176.117 -0.217 0.000 1.225 13 I CA 1.963 63.188 61.300 -0.125 0.000 1.442 13 I CB -1.587 36.364 38.000 -0.082 0.000 1.334 13 I HN 0.705 nan 8.210 nan 0.000 0.550 14 G N 4.852 113.566 108.800 -0.142 0.000 2.428 14 G HA2 -0.183 3.777 3.960 0.000 0.000 0.199 14 G HA3 -0.183 3.777 3.960 0.000 0.000 0.199 14 G C -0.055 174.890 174.900 0.076 0.000 1.005 14 G CA -0.563 44.467 45.100 -0.116 0.000 0.671 14 G HN 0.442 nan 8.290 nan 0.000 0.485 15 Y N 2.482 122.799 120.300 0.027 0.000 2.374 15 Y HA 0.600 5.150 4.550 -0.000 0.000 0.322 15 Y C -1.539 174.372 175.900 0.019 0.000 1.275 15 Y CA -3.027 55.087 58.100 0.023 0.000 1.307 15 Y CB 0.198 38.687 38.460 0.048 0.000 1.282 15 Y HN 0.019 nan 8.280 nan 0.000 0.509 16 P HA 0.012 nan 4.420 nan 0.000 0.269 16 P C 0.615 177.962 177.300 0.079 0.000 1.215 16 P CA -0.298 62.854 63.100 0.087 0.000 0.780 16 P CB 1.341 33.063 31.700 0.036 0.000 0.898 17 K N 2.110 122.542 120.400 0.053 0.000 1.978 17 K HA -0.218 4.102 4.320 0.000 0.000 0.214 17 K C 1.580 178.205 176.600 0.040 0.000 1.049 17 K CA 2.073 58.387 56.287 0.044 0.000 0.939 17 K CB -1.108 31.411 32.500 0.031 0.000 0.721 17 K HN 0.586 nan 8.250 nan 0.000 0.441 18 D N 0.563 120.980 120.400 0.029 0.000 2.347 18 D HA -0.285 4.355 4.640 0.000 0.000 0.189 18 D C 1.656 177.975 176.300 0.032 0.000 1.020 18 D CA 2.014 56.028 54.000 0.023 0.000 0.875 18 D CB -0.030 40.778 40.800 0.013 0.000 0.928 18 D HN 0.415 nan 8.370 nan 0.000 0.454 19 Q N 0.188 120.014 119.800 0.044 0.000 1.921 19 Q HA -0.188 4.152 4.340 0.000 0.000 0.208 19 Q C 2.542 178.584 176.000 0.071 0.000 0.994 19 Q CA 1.703 57.546 55.803 0.066 0.000 0.857 19 Q CB -0.164 28.635 28.738 0.101 0.000 0.925 19 Q HN 0.329 nan 8.270 nan 0.000 0.421 20 K N 0.604 121.052 120.400 0.081 0.000 2.030 20 K HA -0.293 4.027 4.320 0.000 0.000 0.222 20 K C 2.163 178.788 176.600 0.041 0.000 1.056 20 K CA 1.642 57.967 56.287 0.063 0.000 0.957 20 K CB -0.603 31.931 32.500 0.056 0.000 0.727 20 K HN 0.289 nan 8.250 nan 0.000 0.452 21 A N 1.386 124.226 122.820 0.034 0.000 1.954 21 A HA -0.329 3.991 4.320 0.000 0.000 0.222 21 A C 2.403 180.000 177.584 0.022 0.000 1.199 21 A CA 2.636 54.687 52.037 0.024 0.000 0.657 21 A CB -1.165 17.848 19.000 0.021 0.000 0.823 21 A HN 0.482 nan 8.150 nan 0.000 0.463 22 A N 0.134 122.969 122.820 0.025 0.000 1.892 22 A HA -0.112 4.208 4.320 0.000 0.000 0.218 22 A C 2.143 179.739 177.584 0.018 0.000 1.188 22 A CA 1.854 53.904 52.037 0.022 0.000 0.631 22 A CB -0.960 18.055 19.000 0.026 0.000 0.822 22 A HN 1.013 nan 8.150 nan 0.000 0.447 23 L N -2.021 119.216 121.223 0.022 0.000 2.275 23 L HA -0.099 4.241 4.340 0.000 0.000 0.215 23 L C 2.074 178.950 176.870 0.010 0.000 1.119 23 L CA 1.744 56.593 54.840 0.014 0.000 0.790 23 L CB -0.632 41.436 42.059 0.015 0.000 0.919 23 L HN 0.213 nan 8.230 nan 0.000 0.443 24 K N 1.673 122.081 120.400 0.012 0.000 1.984 24 K HA -0.003 4.317 4.320 0.000 0.000 0.209 24 K C 2.175 178.780 176.600 0.007 0.000 1.046 24 K CA 1.411 57.703 56.287 0.009 0.000 0.934 24 K CB -0.414 32.092 32.500 0.010 0.000 0.717 24 K HN 0.369 nan 8.250 nan 0.000 0.438 25 A N 1.127 123.952 122.820 0.008 0.000 2.248 25 A HA -0.000 4.320 4.320 0.000 0.000 0.210 25 A C 1.865 179.452 177.584 0.005 0.000 1.174 25 A CA 0.784 52.825 52.037 0.006 0.000 0.750 25 A CB -0.512 18.492 19.000 0.007 0.000 0.780 25 A HN 0.157 nan 8.150 nan 0.000 0.478 26 L N -1.985 119.242 121.223 0.006 0.000 2.130 26 L HA 0.253 4.593 4.340 0.000 0.000 0.200 26 L C 1.686 178.557 176.870 0.002 0.000 1.075 26 L CA 1.077 55.919 54.840 0.004 0.000 0.768 26 L CB -0.001 42.060 42.059 0.004 0.000 0.933 26 L HN 0.536 nan 8.230 nan 0.000 0.451 27 G N -0.173 108.628 108.800 0.001 0.000 2.165 27 G HA2 -0.071 3.889 3.960 0.000 0.000 0.144 27 G HA3 -0.071 3.889 3.960 0.000 0.000 0.144 27 G C -0.666 174.233 174.900 -0.002 0.000 1.049 27 G CA -0.770 44.330 45.100 -0.000 0.000 0.741 27 G HN -0.034 nan 8.290 nan 0.000 0.493 28 L N -0.146 121.076 121.223 -0.002 0.000 2.376 28 L HA 0.748 5.088 4.340 0.000 0.000 0.275 28 L C 0.702 177.570 176.870 -0.003 0.000 0.987 28 L CA -0.542 54.295 54.840 -0.004 0.000 0.828 28 L CB 1.658 43.712 42.059 -0.007 0.000 1.249 28 L HN 0.215 nan 8.230 nan 0.000 0.409 29 R N 0.682 121.179 120.500 -0.004 0.000 2.504 29 R HA 0.198 4.538 4.340 0.000 0.000 0.341 29 R C 0.192 176.488 176.300 -0.006 0.000 0.905 29 R CA -0.285 55.813 56.100 -0.004 0.000 1.133 29 R CB 0.670 30.968 30.300 -0.002 0.000 1.704 29 R HN 0.286 nan 8.270 nan 0.000 0.503 30 R N 2.095 122.591 120.500 -0.008 0.000 2.239 30 R HA 0.228 4.568 4.340 0.000 0.000 0.332 30 R C -0.704 175.589 176.300 -0.011 0.000 0.988 30 R CA -0.515 55.580 56.100 -0.008 0.000 0.859 30 R CB 0.480 30.776 30.300 -0.007 0.000 1.148 30 R HN 0.032 nan 8.270 nan 0.000 0.482 31 L N 5.839 127.055 121.223 -0.013 0.000 2.827 31 L HA -0.087 4.253 4.340 0.000 0.000 0.280 31 L C 0.271 177.133 176.870 -0.014 0.000 1.122 31 L CA 1.398 56.229 54.840 -0.015 0.000 1.044 31 L CB -0.707 41.343 42.059 -0.016 0.000 1.402 31 L HN 0.833 nan 8.230 nan 0.000 0.467 32 Q N 1.266 121.057 119.800 -0.015 0.000 2.345 32 Q HA -0.133 4.207 4.340 0.000 0.000 0.282 32 Q C -0.317 175.676 176.000 -0.011 0.000 1.071 32 Q CA 0.230 56.025 55.803 -0.013 0.000 0.867 32 Q CB -0.779 27.952 28.738 -0.011 0.000 1.146 32 Q HN 0.676 nan 8.270 nan 0.000 0.503 33 Q N 1.733 121.526 119.800 -0.012 0.000 2.307 33 Q HA 0.237 4.577 4.340 0.000 0.000 0.262 33 Q C 0.052 176.046 176.000 -0.010 0.000 0.961 33 Q CA -0.368 55.429 55.803 -0.009 0.000 0.882 33 Q CB 1.000 29.733 28.738 -0.008 0.000 1.264 33 Q HN 0.339 nan 8.270 nan 0.000 0.446 34 E N 2.930 123.125 120.200 -0.008 0.000 2.422 34 E HA 0.126 4.476 4.350 0.000 0.000 0.267 34 E C -0.393 176.203 176.600 -0.006 0.000 1.466 34 E CA -0.472 55.924 56.400 -0.007 0.000 1.767 34 E CB 0.021 29.718 29.700 -0.006 0.000 1.471 34 E HN 0.227 nan 8.360 nan 0.000 0.446 35 R N 1.727 122.224 120.500 -0.006 0.000 2.633 35 R HA -0.026 4.314 4.340 0.000 0.000 0.357 35 R C -0.234 176.063 176.300 -0.004 0.000 0.923 35 R CA 0.091 56.188 56.100 -0.005 0.000 1.046 35 R CB -0.197 30.100 30.300 -0.004 0.000 0.924 35 R HN 0.355 nan 8.270 nan 0.000 0.413 36 V N 4.063 123.975 119.914 -0.003 0.000 2.465 36 V HA 0.582 4.702 4.120 0.000 0.000 0.279 36 V C -0.176 175.917 176.094 -0.001 0.000 1.045 36 V CA -0.707 61.592 62.300 -0.002 0.000 0.938 36 V CB 1.205 33.027 31.823 -0.002 0.000 0.986 36 V HN 0.380 nan 8.190 nan 0.000 0.467 37 L N 2.348 123.570 121.223 -0.001 0.000 2.485 37 L HA 0.610 4.950 4.340 0.000 0.000 0.245 37 L C 0.213 177.083 176.870 0.000 0.000 1.137 37 L CA -0.675 54.165 54.840 -0.000 0.000 0.954 37 L CB 1.541 43.600 42.059 0.000 0.000 1.560 37 L HN 0.943 nan 8.230 nan 0.000 0.403 38 E N 0.270 120.470 120.200 0.001 0.000 2.409 38 E HA 0.051 4.401 4.350 0.000 0.000 0.257 38 E C -1.170 175.431 176.600 0.001 0.000 1.150 38 E CA -0.087 56.314 56.400 0.001 0.000 0.942 38 E CB 0.621 30.321 29.700 0.001 0.000 0.979 38 E HN 0.391 nan 8.360 nan 0.000 0.447 39 D N 2.560 122.961 120.400 0.001 0.000 2.408 39 D HA 0.186 4.826 4.640 0.000 0.000 0.261 39 D C -0.937 175.364 176.300 0.002 0.000 1.190 39 D CA -0.228 53.773 54.000 0.002 0.000 0.910 39 D CB 1.239 42.041 40.800 0.002 0.000 1.097 39 D HN 0.430 nan 8.370 nan 0.000 0.522 40 T N -1.941 112.615 114.554 0.002 0.000 2.916 40 T HA 0.460 4.810 4.350 0.000 0.000 0.292 40 T C -2.119 172.583 174.700 0.003 0.000 1.064 40 T CA -2.176 59.925 62.100 0.002 0.000 1.011 40 T CB 2.511 71.380 68.868 0.002 0.000 1.152 40 T HN -0.254 nan 8.240 nan 0.000 0.510 41 P HA -0.248 nan 4.420 nan 0.000 0.219 41 P C 1.633 178.935 177.300 0.003 0.000 1.161 41 P CA 2.350 65.452 63.100 0.002 0.000 0.909 41 P CB -0.292 31.410 31.700 0.002 0.000 0.793 42 A N -2.051 120.771 122.820 0.003 0.000 2.015 42 A HA -0.134 4.186 4.320 0.000 0.000 0.219 42 A C 1.993 179.580 177.584 0.004 0.000 1.163 42 A CA 1.415 53.454 52.037 0.004 0.000 0.646 42 A CB -1.303 17.699 19.000 0.003 0.000 0.806 42 A HN 0.118 nan 8.150 nan 0.000 0.448 43 I N -1.082 119.491 120.570 0.004 0.000 2.703 43 I HA 0.005 4.175 4.170 0.000 0.000 0.259 43 I C 2.279 178.399 176.117 0.006 0.000 1.151 43 I CA 0.724 62.027 61.300 0.005 0.000 1.470 43 I CB -0.293 37.709 38.000 0.004 0.000 1.112 43 I HN 0.045 nan 8.210 nan 0.000 0.437 44 R N 0.876 121.379 120.500 0.005 0.000 2.091 44 R HA -0.085 4.255 4.340 0.000 0.000 0.238 44 R C 2.327 178.632 176.300 0.007 0.000 1.136 44 R CA 1.391 57.494 56.100 0.006 0.000 0.959 44 R CB -1.519 28.783 30.300 0.004 0.000 0.856 44 R HN 0.416 nan 8.270 nan 0.000 0.437 45 G N 0.852 109.656 108.800 0.007 0.000 2.480 45 G HA2 -0.320 3.640 3.960 0.000 0.000 0.216 45 G HA3 -0.320 3.640 3.960 0.000 0.000 0.216 45 G C 1.142 176.049 174.900 0.013 0.000 1.200 45 G CA 1.029 46.134 45.100 0.008 0.000 0.782 45 G HN 0.312 nan 8.290 nan 0.000 0.554 46 N N 0.738 119.446 118.700 0.013 0.000 2.060 46 N HA -0.159 4.581 4.740 0.000 0.000 0.195 46 N C 2.249 177.771 175.510 0.021 0.000 1.028 46 N CA 1.518 54.578 53.050 0.018 0.000 0.861 46 N CB -0.988 37.507 38.487 0.014 0.000 1.029 46 N HN 0.246 nan 8.380 nan 0.000 0.428 47 V N 1.451 121.374 119.914 0.015 0.000 2.255 47 V HA -0.252 3.868 4.120 0.000 0.000 0.247 47 V C 2.378 178.487 176.094 0.025 0.000 1.051 47 V CA 1.958 64.267 62.300 0.015 0.000 1.018 47 V CB -0.692 31.137 31.823 0.010 0.000 0.641 47 V HN 0.398 nan 8.190 nan 0.000 0.445 48 E N 0.327 120.541 120.200 0.023 0.000 2.114 48 E HA -0.368 3.982 4.350 0.000 0.000 0.199 48 E C 2.128 178.755 176.600 0.046 0.000 1.008 48 E CA 2.185 58.601 56.400 0.027 0.000 0.810 48 E CB -0.065 29.645 29.700 0.016 0.000 0.739 48 E HN 0.560 nan 8.360 nan 0.000 0.456 49 K N 0.658 121.089 120.400 0.052 0.000 1.964 49 K HA -0.153 4.167 4.320 0.000 0.000 0.218 49 K C 1.942 178.664 176.600 0.203 0.000 1.043 49 K CA 2.124 58.465 56.287 0.089 0.000 0.966 49 K CB -0.943 31.602 32.500 0.076 0.000 0.739 49 K HN 0.148 nan 8.250 nan 0.000 0.443 50 V N -0.353 119.646 119.914 0.142 0.000 3.519 50 V HA 0.116 4.236 4.120 0.000 0.000 0.272 50 V C 1.630 177.694 176.094 -0.049 0.000 1.238 50 V CA 1.218 63.517 62.300 -0.002 0.000 1.194 50 V CB -1.662 30.120 31.823 -0.068 0.000 0.923 50 V HN 0.415 nan 8.190 nan 0.000 0.517 51 A N 1.203 124.084 122.820 0.102 0.000 2.234 51 A HA -0.163 4.157 4.320 0.000 0.000 0.216 51 A C 1.912 179.556 177.584 0.100 0.000 1.167 51 A CA 1.495 53.577 52.037 0.074 0.000 0.698 51 A CB -0.906 18.142 19.000 0.078 0.000 0.779 51 A HN 1.031 nan 8.150 nan 0.000 0.475 52 H N -1.444 117.647 119.070 0.036 0.000 2.551 52 H HA 0.327 4.883 4.556 0.000 0.000 0.271 52 H C 0.712 176.079 175.328 0.066 0.000 0.984 52 H CA 0.705 56.786 56.048 0.055 0.000 1.164 52 H CB -0.405 29.405 29.762 0.079 0.000 1.437 52 H HN 0.584 nan 8.280 nan 0.000 0.550 53 L N -1.300 119.753 121.223 -0.283 0.000 3.631 53 L HA 0.504 4.844 4.340 0.000 0.000 0.346 53 L C -0.802 175.995 176.870 -0.122 0.000 1.329 53 L CA -0.647 54.072 54.840 -0.202 0.000 1.018 53 L CB 0.619 42.504 42.059 -0.290 0.000 1.412 53 L HN 0.011 nan 8.230 nan 0.000 0.618 54 V N -2.189 117.676 119.914 -0.081 0.000 3.156 54 V HA 0.840 4.960 4.120 0.000 0.000 0.310 54 V C -1.091 174.988 176.094 -0.024 0.000 1.234 54 V CA -0.756 61.515 62.300 -0.049 0.000 1.065 54 V CB 2.229 34.024 31.823 -0.046 0.000 1.088 54 V HN 0.297 nan 8.190 nan 0.000 0.451 55 R N -0.097 120.392 120.500 -0.018 0.000 2.771 55 R HA 0.884 5.224 4.340 0.000 0.000 0.274 55 R C -1.392 174.903 176.300 -0.007 0.000 0.987 55 R CA -0.037 56.057 56.100 -0.010 0.000 0.908 55 R CB 2.163 32.458 30.300 -0.008 0.000 1.213 55 R HN 1.666 nan 8.270 nan 0.000 0.468 56 V N -0.802 119.110 119.914 -0.004 0.000 2.760 56 V HA 0.721 4.841 4.120 0.000 0.000 0.309 56 V C -0.873 175.220 176.094 -0.001 0.000 1.077 56 V CA -0.573 61.725 62.300 -0.002 0.000 0.910 56 V CB 2.189 34.011 31.823 -0.000 0.000 1.008 56 V HN 0.839 nan 8.190 nan 0.000 0.424 57 E N 2.449 122.648 120.200 -0.001 0.000 2.850 57 E HA 0.262 4.612 4.350 0.000 0.000 0.368 57 E C -1.053 175.547 176.600 -0.000 0.000 1.116 57 E CA -0.486 55.913 56.400 -0.001 0.000 0.787 57 E CB 2.038 31.738 29.700 -0.001 0.000 1.561 57 E HN 0.775 nan 8.360 nan 0.000 0.381 58 V N 1.805 121.719 119.914 -0.000 0.000 2.555 58 V HA -0.047 4.073 4.120 0.000 0.000 0.299 58 V C 0.576 176.670 176.094 -0.000 0.000 1.012 58 V CA 0.269 62.569 62.300 0.000 0.000 1.180 58 V CB -0.274 31.550 31.823 0.000 0.000 0.887 58 V HN 0.385 nan 8.190 nan 0.000 0.476 59 V N 1.611 121.525 119.914 -0.000 0.000 2.538 59 V HA 0.569 4.689 4.120 0.000 0.000 0.265 59 V C -0.202 175.892 176.094 -0.000 0.000 0.977 59 V CA -0.679 61.620 62.300 -0.000 0.000 0.852 59 V CB 0.667 32.490 31.823 -0.001 0.000 1.058 59 V HN 0.816 nan 8.190 nan 0.000 0.462 60 E N 0.000 120.200 120.200 -0.000 0.000 2.725 60 E HA 0.000 4.350 4.350 0.000 0.000 0.291 60 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 60 E CB 0.000 29.700 29.700 0.000 0.000 0.812 60 E HN 0.000 nan 8.360 nan 0.000 0.440