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 2bay_1_E DATA FIRST_RESID -2 DATA SEQUENCE GSHMLCAISG KVPRRPVLSP KSRTIFEKSL LEQYVKDTGN DPITNEPLSI DATA SEQUENCE EEIVEIVPS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 -2 G C 0.000 174.811 174.900 -0.148 0.000 0.946 -2 G CA 0.000 45.026 45.100 -0.123 0.000 0.502 -1 S N -0.579 115.009 115.700 -0.186 0.000 2.536 -1 S HA 0.646 5.115 4.470 -0.001 0.000 0.287 -1 S C -0.809 173.651 174.600 -0.233 0.000 1.101 -1 S CA -0.594 57.511 58.200 -0.158 0.000 0.950 -1 S CB 1.438 64.587 63.200 -0.084 0.000 1.056 -1 S HN 0.639 nan 8.310 nan 0.000 0.481 0 H N 1.362 120.403 119.070 -0.049 0.000 2.488 0 H HA 0.453 5.009 4.556 -0.000 0.000 0.347 0 H C 0.793 176.089 175.328 -0.053 0.000 1.174 0 H CA -0.223 55.793 56.048 -0.054 0.000 1.307 0 H CB 0.562 30.300 29.762 -0.041 0.000 1.517 0 H HN 0.697 nan 8.280 nan 0.000 0.554 1 M N -0.738 118.924 119.600 0.103 0.000 2.990 1 M HA -0.224 4.256 4.480 -0.001 0.000 0.206 1 M C -1.055 175.238 176.300 -0.011 0.000 0.594 1 M CA 0.672 55.991 55.300 0.032 0.000 0.787 1 M CB -1.442 31.175 32.600 0.028 0.000 2.812 1 M HN 0.306 nan 8.290 nan 0.000 0.300 2 L N 0.232 121.431 121.223 -0.041 0.000 2.325 2 L HA 0.429 4.768 4.340 -0.001 0.000 0.279 2 L C 0.702 177.502 176.870 -0.117 0.000 1.054 2 L CA -0.844 53.957 54.840 -0.065 0.000 0.804 2 L CB 1.711 43.727 42.059 -0.071 0.000 1.200 2 L HN 0.333 nan 8.230 nan 0.000 0.436 3 C N 2.482 121.727 119.300 -0.090 0.000 2.634 3 C HA 0.252 4.712 4.460 -0.001 0.000 0.418 3 C C 1.692 176.573 174.990 -0.182 0.000 1.373 3 C CA -0.187 58.758 59.018 -0.122 0.000 1.756 3 C CB 0.040 27.779 27.740 -0.003 0.000 2.589 3 C HN 0.974 nan 8.230 nan 0.000 0.602 4 A N 4.959 127.535 122.820 -0.407 0.000 2.168 4 A HA 0.052 4.371 4.320 -0.001 0.000 0.215 4 A C 1.722 179.271 177.584 -0.059 0.000 1.152 4 A CA 1.207 53.051 52.037 -0.322 0.000 0.716 4 A CB -0.277 18.367 19.000 -0.594 0.000 0.794 4 A HN 0.925 nan 8.150 nan 0.000 0.465 5 I N -0.662 119.952 120.570 0.073 0.000 2.512 5 I HA -0.101 4.069 4.170 -0.001 0.000 0.247 5 I C 2.638 178.788 176.117 0.055 0.000 1.094 5 I CA 1.314 62.679 61.300 0.109 0.000 1.427 5 I CB -0.030 38.077 38.000 0.179 0.000 1.149 5 I HN 0.401 nan 8.210 nan 0.000 0.438 6 S N 0.113 115.842 115.700 0.049 0.000 2.501 6 S HA 0.172 4.642 4.470 -0.001 0.000 0.220 6 S C 1.734 176.338 174.600 0.007 0.000 0.997 6 S CA 0.509 58.727 58.200 0.031 0.000 0.919 6 S CB 0.479 63.702 63.200 0.038 0.000 0.778 6 S HN 0.596 nan 8.310 nan 0.000 0.523 7 G N 1.052 109.844 108.800 -0.013 0.000 2.162 7 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.260 7 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.260 7 G C -0.092 174.795 174.900 -0.020 0.000 0.976 7 G CA 0.464 45.550 45.100 -0.025 0.000 0.655 7 G HN 0.620 nan 8.290 nan 0.000 0.533 8 K N -0.169 120.224 120.400 -0.012 0.000 2.208 8 K HA 0.628 4.948 4.320 -0.001 0.000 0.247 8 K C 0.388 176.983 176.600 -0.009 0.000 0.953 8 K CA -1.037 55.247 56.287 -0.006 0.000 0.837 8 K CB 2.584 35.087 32.500 0.004 0.000 1.131 8 K HN 0.001 nan 8.250 nan 0.000 0.431 9 V N 4.060 123.971 119.914 -0.005 0.000 2.493 9 V HA 0.011 4.130 4.120 -0.001 0.000 0.292 9 V C -1.984 174.112 176.094 0.005 0.000 1.016 9 V CA -0.952 61.346 62.300 -0.002 0.000 1.097 9 V CB -0.248 31.576 31.823 0.000 0.000 0.947 9 V HN 0.649 nan 8.190 nan 0.000 0.479 10 P HA 0.292 nan 4.420 nan 0.000 0.274 10 P C 0.550 177.862 177.300 0.019 0.000 1.231 10 P CA -0.397 62.715 63.100 0.020 0.000 0.790 10 P CB 0.780 32.498 31.700 0.030 0.000 0.951 11 R N 1.178 121.691 120.500 0.022 0.000 2.073 11 R HA 0.015 4.355 4.340 -0.001 0.000 0.229 11 R C 0.519 176.832 176.300 0.022 0.000 1.120 11 R CA 1.158 57.270 56.100 0.020 0.000 0.967 11 R CB -0.074 30.237 30.300 0.020 0.000 0.862 11 R HN 0.425 nan 8.270 nan 0.000 0.436 12 R N 1.047 121.564 120.500 0.029 0.000 2.513 12 R HA 0.272 4.611 4.340 -0.001 0.000 0.283 12 R C -2.605 173.720 176.300 0.042 0.000 1.535 12 R CA -1.742 54.376 56.100 0.031 0.000 1.315 12 R CB 1.730 32.048 30.300 0.030 0.000 1.163 12 R HN 0.055 nan 8.270 nan 0.000 0.573 13 P HA 0.069 nan 4.420 nan 0.000 0.275 13 P C -0.234 177.102 177.300 0.060 0.000 1.227 13 P CA -0.176 62.953 63.100 0.049 0.000 0.781 13 P CB 1.420 33.139 31.700 0.030 0.000 0.906 14 V N 1.006 120.976 119.914 0.093 0.000 3.160 14 V HA 0.703 4.822 4.120 -0.001 0.000 0.310 14 V C -1.281 174.901 176.094 0.146 0.000 1.181 14 V CA -1.245 61.116 62.300 0.103 0.000 1.047 14 V CB 2.102 33.985 31.823 0.100 0.000 1.068 14 V HN 0.322 nan 8.190 nan 0.000 0.441 15 L N 2.073 123.373 121.223 0.129 0.000 2.356 15 L HA 0.743 5.082 4.340 -0.001 0.000 0.277 15 L C 0.204 177.169 176.870 0.159 0.000 0.996 15 L CA 0.074 55.004 54.840 0.150 0.000 0.822 15 L CB 1.873 43.983 42.059 0.085 0.000 1.256 15 L HN 1.060 nan 8.230 nan 0.000 0.413 16 S N 5.823 121.668 115.700 0.241 0.000 2.528 16 S HA 0.416 4.885 4.470 -0.001 0.000 0.277 16 S C -1.609 173.054 174.600 0.104 0.000 1.297 16 S CA -1.056 57.228 58.200 0.140 0.000 1.052 16 S CB 0.816 64.109 63.200 0.154 0.000 0.917 16 S HN 0.629 nan 8.310 nan 0.000 0.492 17 P HA 0.019 nan 4.420 nan 0.000 0.236 17 P C 0.627 177.954 177.300 0.045 0.000 1.177 17 P CA 0.485 63.614 63.100 0.048 0.000 0.773 17 P CB 0.252 31.971 31.700 0.032 0.000 0.878 18 K N 0.741 121.169 120.400 0.048 0.000 2.029 18 K HA 0.023 4.342 4.320 -0.001 0.000 0.205 18 K C 2.202 178.834 176.600 0.054 0.000 1.042 18 K CA 1.807 58.119 56.287 0.042 0.000 0.949 18 K CB -1.200 31.319 32.500 0.032 0.000 0.740 18 K HN 0.223 nan 8.250 nan 0.000 0.442 19 S N 0.455 116.206 115.700 0.085 0.000 2.528 19 S HA 0.093 4.563 4.470 -0.001 0.000 0.219 19 S C 0.489 175.137 174.600 0.079 0.000 0.985 19 S CA -0.181 58.074 58.200 0.092 0.000 0.914 19 S CB -0.091 63.201 63.200 0.153 0.000 0.776 19 S HN 0.252 nan 8.310 nan 0.000 0.526 20 R N 0.751 121.304 120.500 0.089 0.000 3.627 20 R HA -0.113 4.227 4.340 -0.001 0.000 0.281 20 R C -0.842 175.488 176.300 0.050 0.000 1.140 20 R CA 1.013 57.153 56.100 0.067 0.000 0.761 20 R CB -2.745 27.582 30.300 0.045 0.000 1.181 20 R HN 0.468 nan 8.270 nan 0.000 0.472 21 T N 0.461 115.053 114.554 0.063 0.000 2.912 21 T HA 0.527 4.876 4.350 -0.001 0.000 0.288 21 T C 0.529 175.121 174.700 -0.180 0.000 1.030 21 T CA -0.790 61.248 62.100 -0.102 0.000 1.020 21 T CB 1.826 70.564 68.868 -0.218 0.000 1.056 21 T HN 0.024 nan 8.240 nan 0.000 0.480 22 I N 2.715 123.110 120.570 -0.291 0.000 2.529 22 I HA 0.369 4.539 4.170 -0.001 0.000 0.284 22 I C -0.518 175.261 176.117 -0.564 0.000 1.082 22 I CA 0.112 61.273 61.300 -0.232 0.000 1.406 22 I CB 0.023 37.950 38.000 -0.122 0.000 1.405 22 I HN 0.565 nan 8.210 nan 0.000 0.548 23 F N 2.359 122.306 119.950 -0.005 0.000 2.629 23 F HA 0.304 4.830 4.527 -0.001 0.000 0.316 23 F C 0.349 176.149 175.800 0.000 0.000 1.081 23 F CA -1.108 56.886 58.000 -0.010 0.000 0.954 23 F CB 1.064 40.054 39.000 -0.016 0.000 1.337 23 F HN 0.313 nan 8.300 nan 0.000 0.474 24 E N 1.736 122.062 120.200 0.211 0.000 2.324 24 E HA 0.092 4.441 4.350 -0.001 0.000 0.271 24 E C 0.998 177.673 176.600 0.126 0.000 1.028 24 E CA 0.097 56.575 56.400 0.130 0.000 0.890 24 E CB 1.129 30.887 29.700 0.097 0.000 1.004 24 E HN 0.576 nan 8.360 nan 0.000 0.431 25 K N 2.750 123.203 120.400 0.087 0.000 2.034 25 K HA -0.270 4.050 4.320 -0.001 0.000 0.214 25 K C 1.643 178.270 176.600 0.045 0.000 1.051 25 K CA 2.196 58.520 56.287 0.061 0.000 0.931 25 K CB -0.297 32.229 32.500 0.044 0.000 0.715 25 K HN 0.629 nan 8.250 nan 0.000 0.446 26 S N 0.622 116.349 115.700 0.044 0.000 2.382 26 S HA -0.119 4.350 4.470 -0.001 0.000 0.228 26 S C 2.091 176.715 174.600 0.040 0.000 1.027 26 S CA 1.153 59.374 58.200 0.035 0.000 0.991 26 S CB -0.480 62.739 63.200 0.032 0.000 0.823 26 S HN 0.354 nan 8.310 nan 0.000 0.469 27 L N -0.002 121.256 121.223 0.059 0.000 2.131 27 L HA 0.127 4.467 4.340 -0.001 0.000 0.206 27 L C 2.566 179.467 176.870 0.052 0.000 1.087 27 L CA 0.644 55.527 54.840 0.072 0.000 0.767 27 L CB -0.478 41.642 42.059 0.101 0.000 0.917 27 L HN 0.294 nan 8.230 nan 0.000 0.441 28 L N -0.013 121.209 121.223 -0.001 0.000 2.093 28 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 28 L C 2.365 179.199 176.870 -0.059 0.000 1.085 28 L CA 1.700 56.444 54.840 -0.160 0.000 0.755 28 L CB -0.399 41.463 42.059 -0.328 0.000 0.904 28 L HN 0.181 nan 8.230 nan 0.000 0.435 29 E N -0.971 119.217 120.200 -0.020 0.000 2.077 29 E HA -0.301 4.049 4.350 -0.001 0.000 0.193 29 E C 2.116 178.718 176.600 0.003 0.000 0.989 29 E CA 1.251 57.646 56.400 -0.008 0.000 0.800 29 E CB -0.087 29.613 29.700 -0.001 0.000 0.746 29 E HN 0.469 nan 8.360 nan 0.000 0.452 30 Q N 0.102 119.914 119.800 0.020 0.000 2.084 30 Q HA -0.198 4.141 4.340 -0.001 0.000 0.202 30 Q C 1.755 177.760 176.000 0.009 0.000 0.978 30 Q CA 1.446 57.258 55.803 0.015 0.000 0.844 30 Q CB -0.413 28.342 28.738 0.028 0.000 0.898 30 Q HN 0.406 nan 8.270 nan 0.000 0.426 31 Y N -0.726 119.534 120.300 -0.066 0.000 2.181 31 Y HA -0.199 4.351 4.550 -0.001 0.000 0.288 31 Y C 1.903 177.756 175.900 -0.078 0.000 1.146 31 Y CA 1.622 59.676 58.100 -0.075 0.000 1.164 31 Y CB -0.056 38.336 38.460 -0.112 0.000 0.982 31 Y HN -0.009 nan 8.280 nan 0.000 0.515 32 V N 0.496 120.436 119.914 0.044 0.000 2.307 32 V HA -0.309 3.810 4.120 -0.001 0.000 0.245 32 V C 2.205 178.257 176.094 -0.069 0.000 1.045 32 V CA 2.253 64.548 62.300 -0.008 0.000 1.024 32 V CB -0.555 31.267 31.823 -0.003 0.000 0.651 32 V HN 0.325 nan 8.190 nan 0.000 0.449 33 K N -0.157 120.207 120.400 -0.060 0.000 2.063 33 K HA -0.215 4.104 4.320 -0.001 0.000 0.208 33 K C 1.876 178.418 176.600 -0.097 0.000 1.048 33 K CA 1.883 58.132 56.287 -0.063 0.000 0.928 33 K CB -0.280 32.193 32.500 -0.044 0.000 0.713 33 K HN 0.463 nan 8.250 nan 0.000 0.442 34 D N -0.722 119.589 120.400 -0.149 0.000 2.162 34 D HA -0.088 4.552 4.640 -0.001 0.000 0.203 34 D C 1.925 178.090 176.300 -0.225 0.000 0.967 34 D CA 1.682 55.572 54.000 -0.183 0.000 0.840 34 D CB 0.036 40.700 40.800 -0.226 0.000 0.972 34 D HN 0.371 nan 8.370 nan 0.000 0.482 35 T N -4.565 109.799 114.554 -0.317 0.000 2.959 35 T HA 0.360 4.709 4.350 -0.001 0.000 0.254 35 T C 1.681 176.292 174.700 -0.149 0.000 1.003 35 T CA 0.757 62.685 62.100 -0.288 0.000 0.950 35 T CB 0.892 69.444 68.868 -0.528 0.000 1.090 35 T HN 0.153 nan 8.240 nan 0.000 0.503 36 G N 1.777 110.510 108.800 -0.113 0.000 2.184 36 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.264 36 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.264 36 G C -0.118 174.780 174.900 -0.002 0.000 0.975 36 G CA 0.227 45.299 45.100 -0.046 0.000 0.642 36 G HN 0.687 nan 8.290 nan 0.000 0.536 37 N N -0.005 118.719 118.700 0.040 0.000 2.469 37 N HA 0.439 5.178 4.740 -0.001 0.000 0.286 37 N C -1.327 174.298 175.510 0.192 0.000 1.275 37 N CA -0.693 52.426 53.050 0.115 0.000 0.790 37 N CB 1.211 39.788 38.487 0.149 0.000 1.446 37 N HN 0.200 nan 8.380 nan 0.000 0.501 38 D N 0.954 121.409 120.400 0.091 0.000 2.304 38 D HA 0.140 4.780 4.640 -0.001 0.000 0.250 38 D C -1.659 174.604 176.300 -0.063 0.000 1.107 38 D CA -1.490 52.499 54.000 -0.019 0.000 0.885 38 D CB 1.675 42.466 40.800 -0.015 0.000 1.192 38 D HN 0.198 nan 8.370 nan 0.000 0.436 39 P HA 0.003 nan 4.420 nan 0.000 0.229 39 P C 1.405 178.598 177.300 -0.178 0.000 1.160 39 P CA 0.625 63.339 63.100 -0.643 0.000 0.777 39 P CB 0.555 31.520 31.700 -1.225 0.000 0.814 40 I N -0.319 120.223 120.570 -0.047 0.000 2.729 40 I HA -0.048 4.121 4.170 -0.001 0.000 0.256 40 I C 2.256 178.384 176.117 0.019 0.000 1.115 40 I CA 1.633 62.940 61.300 0.013 0.000 1.446 40 I CB -0.639 37.398 38.000 0.061 0.000 1.176 40 I HN -0.022 nan 8.210 nan 0.000 0.446 41 T N -3.031 111.539 114.554 0.026 0.000 3.057 41 T HA 0.131 4.480 4.350 -0.001 0.000 0.254 41 T C 0.790 175.510 174.700 0.034 0.000 1.094 41 T CA 0.562 62.679 62.100 0.028 0.000 1.088 41 T CB -0.317 68.568 68.868 0.029 0.000 0.934 41 T HN 0.364 nan 8.240 nan 0.000 0.497 42 N N 0.884 119.612 118.700 0.046 0.000 2.828 42 N HA -0.153 4.586 4.740 -0.001 0.000 0.248 42 N C -0.707 174.835 175.510 0.053 0.000 1.044 42 N CA 0.867 53.958 53.050 0.068 0.000 0.851 42 N CB -1.380 37.144 38.487 0.060 0.000 1.136 42 N HN 0.674 nan 8.380 nan 0.000 0.572 43 E N 0.830 121.054 120.200 0.041 0.000 2.383 43 E HA 0.190 4.539 4.350 -0.001 0.000 0.264 43 E C -2.342 174.277 176.600 0.032 0.000 1.050 43 E CA -1.709 54.710 56.400 0.031 0.000 0.896 43 E CB 0.475 30.189 29.700 0.024 0.000 0.982 43 E HN 0.052 nan 8.360 nan 0.000 0.424 44 P HA -0.054 nan 4.420 nan 0.000 0.264 44 P C -1.105 176.204 177.300 0.015 0.000 1.183 44 P CA 0.270 63.380 63.100 0.017 0.000 0.763 44 P CB 0.350 32.055 31.700 0.009 0.000 0.807 45 L N 2.834 124.064 121.223 0.012 0.000 2.455 45 L HA 0.587 4.927 4.340 -0.001 0.000 0.264 45 L C -0.516 176.353 176.870 -0.002 0.000 0.968 45 L CA -0.435 54.408 54.840 0.005 0.000 0.827 45 L CB 2.028 44.086 42.059 -0.001 0.000 1.317 45 L HN 0.382 nan 8.230 nan 0.000 0.407 46 S N 4.110 119.808 115.700 -0.004 0.000 2.608 46 S HA 0.507 4.977 4.470 -0.001 0.000 0.291 46 S C 1.211 175.806 174.600 -0.008 0.000 1.146 46 S CA -0.737 57.459 58.200 -0.006 0.000 1.043 46 S CB 1.082 64.280 63.200 -0.004 0.000 1.037 46 S HN 0.697 nan 8.310 nan 0.000 0.520 47 I N 1.112 121.676 120.570 -0.010 0.000 2.361 47 I HA -0.145 4.024 4.170 -0.001 0.000 0.251 47 I C 1.996 178.111 176.117 -0.004 0.000 1.133 47 I CA 1.240 62.534 61.300 -0.010 0.000 1.413 47 I CB -0.373 37.621 38.000 -0.009 0.000 1.073 47 I HN 0.695 nan 8.210 nan 0.000 0.424 48 E N 0.789 120.987 120.200 -0.002 0.000 2.338 48 E HA -0.187 4.163 4.350 -0.001 0.000 0.197 48 E C 1.746 178.348 176.600 0.004 0.000 1.007 48 E CA 0.750 57.151 56.400 0.001 0.000 0.849 48 E CB -0.144 29.556 29.700 0.001 0.000 0.774 48 E HN 0.498 nan 8.360 nan 0.000 0.506 49 E N 0.048 120.250 120.200 0.003 0.000 2.371 49 E HA 0.040 4.389 4.350 -0.001 0.000 0.194 49 E C 0.183 176.789 176.600 0.011 0.000 1.012 49 E CA -0.106 56.298 56.400 0.007 0.000 0.860 49 E CB 0.168 29.871 29.700 0.006 0.000 0.811 49 E HN 0.273 nan 8.360 nan 0.000 0.502 50 I N 1.791 122.365 120.570 0.007 0.000 2.692 50 I HA -0.051 4.118 4.170 -0.001 0.000 0.284 50 I C -0.063 176.068 176.117 0.024 0.000 1.159 50 I CA -0.106 61.203 61.300 0.015 0.000 1.423 50 I CB 0.815 38.819 38.000 0.006 0.000 1.380 50 I HN -0.210 nan 8.210 nan 0.000 0.580 51 V N 6.469 126.404 119.914 0.036 0.000 2.347 51 V HA 0.194 4.313 4.120 -0.001 0.000 0.280 51 V C 0.107 176.224 176.094 0.039 0.000 1.021 51 V CA -0.745 61.575 62.300 0.033 0.000 0.847 51 V CB 0.976 32.819 31.823 0.033 0.000 0.990 51 V HN 0.656 nan 8.190 nan 0.000 0.444 52 E N 4.576 124.794 120.200 0.030 0.000 2.313 52 E HA 0.410 4.759 4.350 -0.001 0.000 0.276 52 E C -0.742 175.875 176.600 0.027 0.000 1.031 52 E CA -0.334 56.085 56.400 0.031 0.000 0.857 52 E CB 1.756 31.470 29.700 0.025 0.000 1.040 52 E HN 0.533 nan 8.360 nan 0.000 0.408 53 I N 2.898 123.485 120.570 0.029 0.000 2.365 53 I HA 0.080 4.249 4.170 -0.001 0.000 0.291 53 I C -0.212 175.915 176.117 0.016 0.000 1.004 53 I CA -0.685 60.628 61.300 0.022 0.000 1.311 53 I CB 1.253 39.266 38.000 0.023 0.000 1.401 53 I HN 0.186 nan 8.210 nan 0.000 0.491 54 V N 8.018 127.939 119.914 0.012 0.000 2.461 54 V HA 0.205 4.325 4.120 -0.001 0.000 0.275 54 V C -1.794 174.304 176.094 0.006 0.000 1.047 54 V CA -1.505 60.800 62.300 0.009 0.000 0.955 54 V CB 0.386 32.213 31.823 0.007 0.000 0.988 54 V HN 0.636 nan 8.190 nan 0.000 0.471 55 P HA 0.104 nan 4.420 nan 0.000 0.264 55 P C 0.151 177.451 177.300 0.001 0.000 1.183 55 P CA 0.319 63.421 63.100 0.003 0.000 0.763 55 P CB 0.293 31.996 31.700 0.004 0.000 0.807 56 S N 0.000 115.699 115.700 -0.002 0.000 0.000 56 S HA 0.000 4.469 4.470 -0.001 0.000 0.000 56 S CA 0.000 58.197 58.200 -0.004 0.000 0.000 56 S CB 0.000 63.195 63.200 -0.008 0.000 0.000 56 S HN 0.000 nan 8.310 nan 0.000 0.000