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 2igd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTPAVTTYKL VINGKTLKGE TTTKAVDAET AEKAFKQYAN DNGVDGVWTY DATA SEQUENCE DDATKTFTVT E 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 T N 1.057 115.614 114.554 0.004 0.000 2.904 2 T HA 0.702 5.052 4.350 0.001 0.000 0.290 2 T C -2.687 172.017 174.700 0.007 0.000 1.018 2 T CA -1.186 60.917 62.100 0.005 0.000 1.075 2 T CB 0.407 69.278 68.868 0.005 0.000 0.986 2 T HN 0.427 nan 8.240 nan 0.000 0.523 3 P HA 0.359 nan 4.420 nan 0.000 0.269 3 P C -0.609 176.699 177.300 0.015 0.000 1.209 3 P CA -0.444 62.663 63.100 0.011 0.000 0.776 3 P CB 0.163 31.870 31.700 0.012 0.000 0.876 4 A N 2.814 125.645 122.820 0.018 0.000 2.454 4 A HA 0.396 4.717 4.320 0.001 0.000 0.260 4 A C -0.086 177.516 177.584 0.031 0.000 1.106 4 A CA -0.080 51.969 52.037 0.020 0.000 0.780 4 A CB -0.244 18.767 19.000 0.019 0.000 1.044 4 A HN 0.374 nan 8.150 nan 0.000 0.498 5 V N 2.590 122.521 119.914 0.029 0.000 2.667 5 V HA 0.588 4.709 4.120 0.001 0.000 0.308 5 V C 0.382 176.491 176.094 0.026 0.000 1.048 5 V CA -0.419 61.908 62.300 0.045 0.000 0.928 5 V CB 2.044 33.889 31.823 0.037 0.000 1.004 5 V HN 0.939 nan 8.190 nan 0.000 0.444 6 T N 1.793 116.369 114.554 0.037 0.000 2.856 6 T HA 0.400 4.750 4.350 0.001 0.000 0.283 6 T C -0.114 174.518 174.700 -0.113 0.000 1.008 6 T CA -0.382 61.655 62.100 -0.105 0.000 0.997 6 T CB 1.526 70.235 68.868 -0.264 0.000 0.992 6 T HN 0.694 nan 8.240 nan 0.000 0.454 7 T N 3.350 117.816 114.554 -0.146 0.000 2.749 7 T HA 0.408 4.759 4.350 0.001 0.000 0.295 7 T C -0.796 173.822 174.700 -0.138 0.000 0.936 7 T CA -0.134 61.939 62.100 -0.045 0.000 1.060 7 T CB -0.110 68.760 68.868 0.003 0.000 0.904 7 T HN 0.355 nan 8.240 nan 0.000 0.500 8 Y N 1.800 122.218 120.300 0.196 0.000 2.420 8 Y HA 0.535 5.084 4.550 -0.001 0.000 0.334 8 Y C 0.526 176.702 175.900 0.460 0.000 1.094 8 Y CA -0.972 57.344 58.100 0.361 0.000 1.126 8 Y CB 1.481 40.227 38.460 0.476 0.000 1.217 8 Y HN 0.428 nan 8.280 nan 0.000 0.462 9 K N 2.308 123.051 120.400 0.572 0.000 2.203 9 K HA 0.662 4.982 4.320 0.001 0.000 0.251 9 K C -2.003 174.707 176.600 0.184 0.000 0.944 9 K CA -0.908 55.579 56.287 0.333 0.000 0.829 9 K CB 1.328 33.927 32.500 0.165 0.000 1.125 9 K HN 0.613 nan 8.250 nan 0.000 0.430 10 L N 4.525 125.591 121.223 -0.261 0.000 2.325 10 L HA 0.402 4.743 4.340 0.001 0.000 0.281 10 L C -1.532 175.199 176.870 -0.231 0.000 1.004 10 L CA -0.554 53.992 54.840 -0.491 0.000 0.823 10 L CB 1.826 43.141 42.059 -1.241 0.000 1.236 10 L HN 0.390 nan 8.230 nan 0.000 0.415 11 V N 6.876 126.711 119.914 -0.132 0.000 2.383 11 V HA 0.406 4.526 4.120 0.001 0.000 0.275 11 V C 0.032 176.043 176.094 -0.138 0.000 1.036 11 V CA -0.317 61.924 62.300 -0.098 0.000 0.889 11 V CB 1.320 33.109 31.823 -0.057 0.000 0.985 11 V HN 0.696 nan 8.190 nan 0.000 0.459 12 I N 5.259 125.763 120.570 -0.110 0.000 2.355 12 I HA 0.470 4.641 4.170 0.001 0.000 0.288 12 I C -0.181 175.884 176.117 -0.086 0.000 0.999 12 I CA -0.227 61.005 61.300 -0.113 0.000 1.163 12 I CB 0.978 38.946 38.000 -0.053 0.000 1.316 12 I HN 0.534 nan 8.210 nan 0.000 0.454 13 N N 6.660 125.294 118.700 -0.109 0.000 3.112 13 N HA 0.305 5.045 4.740 0.001 0.000 0.270 13 N C -0.067 175.395 175.510 -0.081 0.000 1.385 13 N CA -0.201 52.800 53.050 -0.081 0.000 0.986 13 N CB 1.535 39.976 38.487 -0.077 0.000 1.261 13 N HN 0.726 nan 8.380 nan 0.000 0.495 14 G N -0.044 108.716 108.800 -0.067 0.000 2.522 14 G HA2 0.190 4.150 3.960 0.001 0.000 0.304 14 G HA3 0.190 4.150 3.960 0.001 0.000 0.304 14 G C 0.878 175.754 174.900 -0.040 0.000 1.210 14 G CA -0.361 44.704 45.100 -0.058 0.000 0.960 14 G HN 0.160 nan 8.290 nan 0.000 0.497 15 K N -1.192 119.187 120.400 -0.035 0.000 2.097 15 K HA -0.077 4.243 4.320 0.001 0.000 0.205 15 K C 2.376 178.963 176.600 -0.022 0.000 1.050 15 K CA 1.950 58.222 56.287 -0.025 0.000 0.938 15 K CB 0.039 32.527 32.500 -0.021 0.000 0.718 15 K HN 0.609 nan 8.250 nan 0.000 0.442 16 T N -2.431 112.109 114.554 -0.024 0.000 2.958 16 T HA 0.162 4.512 4.350 0.001 0.000 0.256 16 T C 0.110 174.799 174.700 -0.019 0.000 0.983 16 T CA -0.478 61.610 62.100 -0.020 0.000 0.924 16 T CB 0.253 69.110 68.868 -0.019 0.000 1.136 16 T HN -0.066 nan 8.240 nan 0.000 0.506 17 L N 1.900 123.109 121.223 -0.024 0.000 2.287 17 L HA 0.714 5.054 4.340 0.001 0.000 0.287 17 L C -1.112 175.751 176.870 -0.012 0.000 1.022 17 L CA -0.494 54.337 54.840 -0.016 0.000 0.814 17 L CB 1.140 43.180 42.059 -0.031 0.000 1.217 17 L HN 0.090 nan 8.230 nan 0.000 0.420 18 K N 3.761 124.161 120.400 -0.000 0.000 2.502 18 K HA 0.907 5.227 4.320 0.001 0.000 0.257 18 K C -0.456 176.147 176.600 0.005 0.000 0.938 18 K CA -0.488 55.795 56.287 -0.007 0.000 0.819 18 K CB 2.231 34.723 32.500 -0.013 0.000 1.333 18 K HN 0.851 nan 8.250 nan 0.000 0.434 19 G N 1.341 110.138 108.800 -0.005 0.000 2.240 19 G HA2 -0.020 3.941 3.960 0.001 0.000 0.199 19 G HA3 -0.020 3.941 3.960 0.001 0.000 0.199 19 G C -1.706 173.184 174.900 -0.017 0.000 1.342 19 G CA -0.800 44.298 45.100 -0.003 0.000 1.145 19 G HN 0.509 nan 8.290 nan 0.000 0.477 20 E N -0.853 119.338 120.200 -0.015 0.000 2.356 20 E HA 0.661 5.011 4.350 0.001 0.000 0.275 20 E C -0.987 175.586 176.600 -0.045 0.000 0.904 20 E CA -0.646 55.729 56.400 -0.041 0.000 0.757 20 E CB 2.636 32.322 29.700 -0.024 0.000 1.232 20 E HN 0.564 nan 8.360 nan 0.000 0.442 21 T N 0.193 114.686 114.554 -0.102 0.000 2.812 21 T HA 0.654 5.005 4.350 0.001 0.000 0.294 21 T C -1.391 173.316 174.700 0.013 0.000 1.159 21 T CA -0.344 61.704 62.100 -0.087 0.000 1.008 21 T CB 1.873 70.600 68.868 -0.236 0.000 1.289 21 T HN 0.640 nan 8.240 nan 0.000 0.514 22 T N -1.036 113.598 114.554 0.134 0.000 2.896 22 T HA 0.768 5.118 4.350 0.001 0.000 0.297 22 T C -0.764 174.100 174.700 0.274 0.000 1.108 22 T CA -0.662 61.608 62.100 0.285 0.000 1.004 22 T CB 1.777 70.744 68.868 0.165 0.000 1.159 22 T HN 0.696 nan 8.240 nan 0.000 0.499 23 T N 0.188 114.878 114.554 0.228 0.000 2.868 23 T HA 0.574 4.925 4.350 0.001 0.000 0.306 23 T C -1.705 173.040 174.700 0.074 0.000 1.224 23 T CA -0.808 61.286 62.100 -0.010 0.000 1.012 23 T CB 1.594 70.223 68.868 -0.399 0.000 1.221 23 T HN 0.745 nan 8.240 nan 0.000 0.499 24 K N 1.482 121.905 120.400 0.038 0.000 2.221 24 K HA 0.838 5.158 4.320 0.001 0.000 0.258 24 K C -0.946 175.697 176.600 0.073 0.000 0.944 24 K CA -0.802 55.540 56.287 0.091 0.000 0.823 24 K CB 1.926 34.456 32.500 0.049 0.000 1.113 24 K HN 0.696 nan 8.250 nan 0.000 0.431 25 A N 1.438 124.363 122.820 0.174 0.000 2.610 25 A HA 0.295 4.615 4.320 0.001 0.000 0.291 25 A C 0.021 177.705 177.584 0.166 0.000 1.086 25 A CA -0.696 51.399 52.037 0.097 0.000 0.677 25 A CB 1.323 20.294 19.000 -0.048 0.000 1.278 25 A HN 0.460 nan 8.150 nan 0.000 0.414 26 V N 0.218 120.178 119.914 0.077 0.000 2.809 26 V HA 0.136 4.257 4.120 0.001 0.000 0.256 26 V C 0.261 176.421 176.094 0.111 0.000 1.080 26 V CA 2.747 65.095 62.300 0.079 0.000 1.102 26 V CB -0.818 31.024 31.823 0.031 0.000 0.705 26 V HN 1.068 nan 8.190 nan 0.000 0.475 27 D N -3.278 117.172 120.400 0.084 0.000 2.615 27 D HA 0.464 5.105 4.640 0.001 0.000 0.267 27 D C 0.400 176.630 176.300 -0.118 0.000 1.236 27 D CA 0.057 54.099 54.000 0.070 0.000 0.839 27 D CB 1.115 41.926 40.800 0.017 0.000 1.380 27 D HN -0.065 nan 8.370 nan 0.000 0.433 28 A N -0.172 122.575 122.820 -0.122 0.000 1.968 28 A HA -0.122 4.199 4.320 0.001 0.000 0.217 28 A C 1.799 179.186 177.584 -0.330 0.000 1.169 28 A CA 1.751 53.547 52.037 -0.401 0.000 0.638 28 A CB -0.847 17.962 19.000 -0.317 0.000 0.812 28 A HN 0.720 nan 8.150 nan 0.000 0.446 29 E N -0.427 119.646 120.200 -0.211 0.000 2.110 29 E HA -0.159 4.192 4.350 0.001 0.000 0.193 29 E C 1.824 178.284 176.600 -0.233 0.000 0.988 29 E CA 1.627 57.915 56.400 -0.186 0.000 0.804 29 E CB -0.130 29.498 29.700 -0.121 0.000 0.745 29 E HN 0.540 nan 8.360 nan 0.000 0.458 30 T N 0.607 115.020 114.554 -0.234 0.000 2.777 30 T HA -0.096 4.255 4.350 0.001 0.000 0.266 30 T C 1.878 176.362 174.700 -0.361 0.000 1.040 30 T CA 1.252 63.209 62.100 -0.240 0.000 1.141 30 T CB -0.284 68.482 68.868 -0.170 0.000 0.868 30 T HN 0.333 nan 8.240 nan 0.000 0.444 31 A N 1.419 123.932 122.820 -0.513 0.000 1.902 31 A HA -0.157 4.164 4.320 0.001 0.000 0.217 31 A C 2.215 179.304 177.584 -0.826 0.000 1.181 31 A CA 1.960 53.549 52.037 -0.747 0.000 0.623 31 A CB -0.667 17.733 19.000 -0.999 0.000 0.818 31 A HN 0.618 nan 8.150 nan 0.000 0.443 32 E N -0.003 119.786 120.200 -0.685 0.000 2.085 32 E HA -0.242 4.108 4.350 0.001 0.000 0.194 32 E C 1.956 178.262 176.600 -0.490 0.000 0.994 32 E CA 1.581 57.548 56.400 -0.722 0.000 0.801 32 E CB -0.119 29.358 29.700 -0.370 0.000 0.743 32 E HN 0.635 nan 8.360 nan 0.000 0.453 33 K N -0.017 120.164 120.400 -0.365 0.000 2.057 33 K HA -0.124 4.196 4.320 0.001 0.000 0.207 33 K C 2.169 178.633 176.600 -0.226 0.000 1.049 33 K CA 1.055 57.184 56.287 -0.263 0.000 0.931 33 K CB -0.142 32.237 32.500 -0.202 0.000 0.714 33 K HN 0.139 nan 8.250 nan 0.000 0.440 34 A N 0.949 123.591 122.820 -0.297 0.000 1.902 34 A HA -0.145 4.176 4.320 0.001 0.000 0.217 34 A C 1.875 179.402 177.584 -0.096 0.000 1.181 34 A CA 1.333 53.225 52.037 -0.241 0.000 0.623 34 A CB -0.594 18.173 19.000 -0.389 0.000 0.818 34 A HN 0.159 nan 8.150 nan 0.000 0.443 35 F N 0.271 120.116 119.950 -0.175 0.000 2.206 35 F HA -0.010 4.519 4.527 0.003 0.000 0.298 35 F C 2.247 178.116 175.800 0.115 0.000 1.090 35 F CA 1.093 59.075 58.000 -0.030 0.000 1.323 35 F CB -0.471 38.452 39.000 -0.128 0.000 1.028 35 F HN 0.164 nan 8.300 nan 0.000 0.492 36 K N -0.242 120.166 120.400 0.013 0.000 2.097 36 K HA -0.216 4.105 4.320 0.001 0.000 0.205 36 K C 2.079 178.726 176.600 0.078 0.000 1.050 36 K CA 1.296 57.543 56.287 -0.066 0.000 0.938 36 K CB -0.256 32.032 32.500 -0.353 0.000 0.718 36 K HN 0.165 nan 8.250 nan 0.000 0.442 37 Q N 0.450 120.285 119.800 0.057 0.000 2.046 37 Q HA -0.202 4.138 4.340 0.001 0.000 0.200 37 Q C 1.880 177.967 176.000 0.145 0.000 0.975 37 Q CA 1.530 57.374 55.803 0.068 0.000 0.836 37 Q CB -0.433 28.322 28.738 0.029 0.000 0.896 37 Q HN 0.380 nan 8.270 nan 0.000 0.428 38 Y N -0.008 120.349 120.300 0.095 0.000 2.128 38 Y HA -0.258 4.293 4.550 0.001 0.000 0.284 38 Y C 1.967 177.941 175.900 0.123 0.000 1.154 38 Y CA 2.175 60.347 58.100 0.120 0.000 1.149 38 Y CB -0.660 37.915 38.460 0.191 0.000 0.976 38 Y HN 0.185 nan 8.280 nan 0.000 0.505 39 A N 0.701 123.667 122.820 0.243 0.000 1.877 39 A HA -0.218 4.102 4.320 0.001 0.000 0.216 39 A C 2.062 179.665 177.584 0.032 0.000 1.186 39 A CA 1.880 53.994 52.037 0.128 0.000 0.620 39 A CB -0.849 18.406 19.000 0.425 0.000 0.822 39 A HN 0.620 nan 8.150 nan 0.000 0.443 40 N N 0.716 119.460 118.700 0.073 0.000 2.120 40 N HA -0.134 4.607 4.740 0.001 0.000 0.188 40 N C 1.062 176.562 175.510 -0.017 0.000 1.024 40 N CA 1.585 54.654 53.050 0.031 0.000 0.852 40 N CB -0.550 37.956 38.487 0.033 0.000 1.003 40 N HN 0.427 nan 8.380 nan 0.000 0.424 41 D N 0.553 120.931 120.400 -0.036 0.000 2.218 41 D HA -0.062 4.578 4.640 0.001 0.000 0.204 41 D C 0.757 176.995 176.300 -0.103 0.000 0.976 41 D CA 0.797 54.762 54.000 -0.058 0.000 0.853 41 D CB -0.210 40.565 40.800 -0.042 0.000 0.939 41 D HN 0.284 nan 8.370 nan 0.000 0.481 42 N N -0.530 118.068 118.700 -0.170 0.000 2.230 42 N HA 0.125 4.865 4.740 0.001 0.000 0.202 42 N C 0.941 176.386 175.510 -0.109 0.000 1.119 42 N CA 0.511 53.452 53.050 -0.181 0.000 0.851 42 N CB 1.414 39.693 38.487 -0.348 0.000 0.990 42 N HN 0.137 nan 8.380 nan 0.000 0.497 43 G N 0.691 109.451 108.800 -0.066 0.000 2.147 43 G HA2 -0.255 3.705 3.960 0.001 0.000 0.244 43 G HA3 -0.255 3.705 3.960 0.001 0.000 0.244 43 G C -0.058 174.829 174.900 -0.022 0.000 1.005 43 G CA 0.049 45.129 45.100 -0.033 0.000 0.713 43 G HN 0.170 nan 8.290 nan 0.000 0.515 44 V N 0.681 120.584 119.914 -0.018 0.000 2.432 44 V HA 0.554 4.674 4.120 0.001 0.000 0.275 44 V C -0.071 176.056 176.094 0.054 0.000 1.043 44 V CA -0.111 62.188 62.300 -0.001 0.000 0.925 44 V CB 1.799 33.609 31.823 -0.022 0.000 0.985 44 V HN 0.336 nan 8.190 nan 0.000 0.466 45 D N 3.693 124.120 120.400 0.046 0.000 2.389 45 D HA 0.619 5.259 4.640 0.001 0.000 0.256 45 D C 0.098 176.437 176.300 0.065 0.000 1.239 45 D CA 0.108 54.158 54.000 0.084 0.000 0.925 45 D CB 1.199 42.033 40.800 0.058 0.000 1.145 45 D HN 0.671 nan 8.370 nan 0.000 0.542 46 G N 0.532 109.388 108.800 0.093 0.000 3.086 46 G HA2 0.640 4.600 3.960 0.001 0.000 0.282 46 G HA3 0.640 4.600 3.960 0.001 0.000 0.282 46 G C -0.792 174.167 174.900 0.097 0.000 1.343 46 G CA -0.444 44.665 45.100 0.015 0.000 0.895 46 G HN 0.496 nan 8.290 nan 0.000 0.557 47 V N -3.296 116.619 119.914 0.002 0.000 2.769 47 V HA 0.887 5.008 4.120 0.001 0.000 0.312 47 V C -1.407 174.685 176.094 -0.004 0.000 1.058 47 V CA -1.222 61.154 62.300 0.126 0.000 0.952 47 V CB 1.636 33.518 31.823 0.098 0.000 1.019 47 V HN 0.640 nan 8.190 nan 0.000 0.445 48 W N 1.250 122.597 121.300 0.078 0.000 2.736 48 W HA 0.786 5.446 4.660 0.001 0.000 0.335 48 W C 0.122 176.715 176.519 0.124 0.000 1.059 48 W CA -0.156 57.260 57.345 0.118 0.000 1.226 48 W CB 2.229 31.781 29.460 0.153 0.000 1.416 48 W HN 0.966 nan 8.180 nan 0.000 0.505 49 T N -0.742 114.017 114.554 0.342 0.000 2.924 49 T HA 0.685 5.035 4.350 0.001 0.000 0.291 49 T C -1.832 173.069 174.700 0.334 0.000 1.045 49 T CA -0.720 61.538 62.100 0.263 0.000 1.015 49 T CB 2.244 71.182 68.868 0.116 0.000 1.103 49 T HN 0.337 nan 8.240 nan 0.000 0.496 50 Y N 0.799 121.125 120.300 0.045 0.000 2.421 50 Y HA 0.535 5.085 4.550 0.000 0.000 0.339 50 Y C -1.557 174.259 175.900 -0.139 0.000 0.996 50 Y CA -1.332 56.651 58.100 -0.196 0.000 1.046 50 Y CB 1.982 40.236 38.460 -0.344 0.000 1.226 50 Y HN 0.864 nan 8.280 nan 0.000 0.445 51 D N 4.656 124.515 120.400 -0.903 0.000 2.440 51 D HA 0.117 4.758 4.640 0.001 0.000 0.239 51 D C -0.148 175.545 176.300 -1.012 0.000 1.084 51 D CA -0.084 53.497 54.000 -0.699 0.000 0.843 51 D CB 1.548 42.140 40.800 -0.347 0.000 1.097 51 D HN 0.869 nan 8.370 nan 0.000 0.531 52 D N 2.685 122.615 120.400 -0.785 0.000 2.264 52 D HA -0.047 4.594 4.640 0.001 0.000 0.208 52 D C 1.805 177.985 176.300 -0.199 0.000 0.966 52 D CA 1.008 54.757 54.000 -0.418 0.000 0.864 52 D CB 0.410 41.181 40.800 -0.049 0.000 0.933 52 D HN 0.470 nan 8.370 nan 0.000 0.499 53 A N -0.561 122.145 122.820 -0.190 0.000 1.930 53 A HA -0.076 4.245 4.320 0.001 0.000 0.217 53 A C 2.193 179.714 177.584 -0.105 0.000 1.175 53 A CA 2.057 54.028 52.037 -0.110 0.000 0.627 53 A CB -0.613 18.332 19.000 -0.092 0.000 0.815 53 A HN 0.382 nan 8.150 nan 0.000 0.443 54 T N -5.187 109.283 114.554 -0.140 0.000 3.054 54 T HA 0.201 4.552 4.350 0.001 0.000 0.255 54 T C 0.327 174.983 174.700 -0.074 0.000 1.035 54 T CA 0.345 62.387 62.100 -0.096 0.000 0.941 54 T CB 0.144 68.962 68.868 -0.084 0.000 1.026 54 T HN 0.263 nan 8.240 nan 0.000 0.533 55 K N 1.319 121.662 120.400 -0.094 0.000 3.096 55 K HA -0.109 4.211 4.320 0.001 0.000 0.266 55 K C -0.588 176.155 176.600 0.237 0.000 1.043 55 K CA 0.699 57.042 56.287 0.094 0.000 0.758 55 K CB -2.912 29.532 32.500 -0.093 0.000 1.260 55 K HN 0.589 nan 8.250 nan 0.000 0.481 56 T N 0.655 115.234 114.554 0.041 0.000 2.841 56 T HA 0.649 5.000 4.350 0.001 0.000 0.285 56 T C -0.073 174.677 174.700 0.084 0.000 0.991 56 T CA -0.529 61.652 62.100 0.135 0.000 0.966 56 T CB 0.732 69.621 68.868 0.035 0.000 0.962 56 T HN 0.056 nan 8.240 nan 0.000 0.438 57 F N 1.631 121.781 119.950 0.333 0.000 2.397 57 F HA 0.605 5.132 4.527 -0.001 0.000 0.331 57 F C 1.053 176.902 175.800 0.082 0.000 1.090 57 F CA -0.580 57.618 58.000 0.330 0.000 1.065 57 F CB 1.656 40.922 39.000 0.443 0.000 1.184 57 F HN 0.349 nan 8.300 nan 0.000 0.499 58 T N 2.194 116.884 114.554 0.226 0.000 2.886 58 T HA 0.532 4.882 4.350 0.001 0.000 0.292 58 T C -1.379 173.176 174.700 -0.242 0.000 1.012 58 T CA -0.652 61.431 62.100 -0.028 0.000 0.982 58 T CB 1.901 70.757 68.868 -0.020 0.000 1.018 58 T HN 0.456 nan 8.240 nan 0.000 0.451 59 V N 2.635 122.256 119.914 -0.488 0.000 2.540 59 V HA 0.831 4.951 4.120 0.001 0.000 0.302 59 V C -0.603 175.251 176.094 -0.400 0.000 1.035 59 V CA -0.159 61.678 62.300 -0.772 0.000 0.873 59 V CB 2.021 32.978 31.823 -1.443 0.000 0.992 59 V HN 0.968 nan 8.190 nan 0.000 0.428 60 T N 5.120 119.493 114.554 -0.300 0.000 2.861 60 T HA 0.572 4.923 4.350 0.001 0.000 0.287 60 T C -0.476 174.147 174.700 -0.128 0.000 1.003 60 T CA -0.432 61.569 62.100 -0.166 0.000 0.977 60 T CB 1.441 70.247 68.868 -0.103 0.000 0.996 60 T HN 0.865 nan 8.240 nan 0.000 0.448 61 E N 0.000 120.146 120.200 -0.090 0.000 2.725 61 E HA 0.000 4.350 4.350 0.001 0.000 0.291 61 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 61 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 61 E HN 0.000 nan 8.360 nan 0.000 0.440