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 1bvk_1_E DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVRPSQTLSL TcTVSGFSLT GYGVNWVRQP PGRGLEWIGM DATA SEQUENCE IWGDGNTDYN SALKSRVTML KDTSKNQFSL RLSSVTAADT AVYYcARERD DATA SEQUENCE YRLDYWGQGS LVTVSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.982 176.000 -0.030 0.000 1.003 1 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 1 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 2 V N 3.239 123.099 119.914 -0.089 0.000 2.488 2 V HA 0.364 4.484 4.120 0.000 0.000 0.277 2 V C -0.203 175.844 176.094 -0.078 0.000 1.046 2 V CA 0.488 62.680 62.300 -0.179 0.000 0.986 2 V CB 1.029 32.446 31.823 -0.677 0.000 0.989 2 V HN 0.416 nan 8.190 nan 0.000 0.475 3 Q N 4.966 124.773 119.800 0.011 0.000 2.438 3 Q HA 0.694 5.034 4.340 0.000 0.000 0.272 3 Q C -2.196 173.851 176.000 0.079 0.000 0.994 3 Q CA -1.055 54.791 55.803 0.072 0.000 0.887 3 Q CB 2.084 30.858 28.738 0.061 0.000 1.432 3 Q HN 0.398 nan 8.270 nan 0.000 0.392 4 L N 1.467 122.760 121.223 0.116 0.000 2.365 4 L HA 0.538 4.878 4.340 0.000 0.000 0.273 4 L C -0.686 176.236 176.870 0.086 0.000 1.000 4 L CA -0.261 54.635 54.840 0.094 0.000 0.819 4 L CB 2.055 44.178 42.059 0.106 0.000 1.284 4 L HN 0.750 nan 8.230 nan 0.000 0.418 5 Q N 3.076 122.914 119.800 0.064 0.000 2.337 5 Q HA 0.320 4.660 4.340 0.000 0.000 0.260 5 Q C -1.196 174.860 176.000 0.094 0.000 0.982 5 Q CA -0.645 55.204 55.803 0.078 0.000 0.734 5 Q CB 1.550 30.321 28.738 0.054 0.000 1.272 5 Q HN 0.667 nan 8.270 nan 0.000 0.461 6 E N 1.898 122.175 120.200 0.128 0.000 2.343 6 E HA 0.505 4.855 4.350 0.000 0.000 0.269 6 E C -0.972 175.722 176.600 0.156 0.000 1.047 6 E CA -0.417 56.100 56.400 0.196 0.000 0.874 6 E CB 1.591 31.459 29.700 0.281 0.000 1.033 6 E HN 0.474 nan 8.360 nan 0.000 0.409 7 S N -0.028 115.765 115.700 0.155 0.000 2.556 7 S HA 0.886 5.356 4.470 0.000 0.000 0.271 7 S C -0.221 174.413 174.600 0.056 0.000 1.135 7 S CA -0.379 57.874 58.200 0.088 0.000 0.858 7 S CB 2.079 65.317 63.200 0.063 0.000 1.114 7 S HN 1.014 nan 8.310 nan 0.000 0.468 8 G N 1.005 109.818 108.800 0.022 0.000 2.336 8 G HA2 0.593 4.553 3.960 0.000 0.000 0.286 8 G HA3 0.593 4.553 3.960 0.000 0.000 0.286 8 G C -3.289 171.599 174.900 -0.020 0.000 1.269 8 G CA -0.647 44.443 45.100 -0.017 0.000 0.873 8 G HN 0.693 nan 8.290 nan 0.000 0.494 9 P HA 0.472 nan 4.420 nan 0.000 0.278 9 P C 0.598 177.884 177.300 -0.024 0.000 1.258 9 P CA 0.463 63.543 63.100 -0.033 0.000 0.811 9 P CB 1.715 33.385 31.700 -0.049 0.000 1.063 10 G N 0.188 108.981 108.800 -0.012 0.000 2.651 10 G HA2 0.124 4.084 3.960 0.000 0.000 0.207 10 G HA3 0.124 4.084 3.960 0.000 0.000 0.207 10 G C 0.230 175.130 174.900 -0.001 0.000 1.131 10 G CA -0.070 45.031 45.100 0.000 0.000 0.816 10 G HN 0.417 nan 8.290 nan 0.000 0.534 11 L N 2.376 123.594 121.223 -0.008 0.000 2.276 11 L HA 0.563 4.903 4.340 0.000 0.000 0.286 11 L C -0.957 175.902 176.870 -0.019 0.000 1.024 11 L CA -0.278 54.556 54.840 -0.009 0.000 0.826 11 L CB 1.627 43.682 42.059 -0.007 0.000 1.211 11 L HN -0.138 nan 8.230 nan 0.000 0.422 12 V N 4.515 124.417 119.914 -0.021 0.000 2.715 12 V HA 0.512 4.632 4.120 0.000 0.000 0.310 12 V C -0.103 175.978 176.094 -0.022 0.000 1.054 12 V CA -0.907 61.374 62.300 -0.031 0.000 0.928 12 V CB 2.376 34.169 31.823 -0.050 0.000 1.007 12 V HN 0.621 nan 8.190 nan 0.000 0.437 13 R N 3.782 124.267 120.500 -0.024 0.000 2.428 13 R HA 0.554 4.894 4.340 0.000 0.000 0.294 13 R C -2.585 173.702 176.300 -0.021 0.000 1.000 13 R CA -2.326 53.763 56.100 -0.019 0.000 0.960 13 R CB 0.954 31.243 30.300 -0.018 0.000 1.076 13 R HN 0.390 nan 8.270 nan 0.000 0.475 14 P HA -0.126 nan 4.420 nan 0.000 0.270 14 P C 0.028 177.316 177.300 -0.020 0.000 1.216 14 P CA 0.809 63.900 63.100 -0.015 0.000 0.788 14 P CB 0.464 32.158 31.700 -0.010 0.000 0.883 15 S N -2.783 112.905 115.700 -0.021 0.000 2.749 15 S HA -0.327 4.143 4.470 0.000 0.000 0.265 15 S C 0.421 175.002 174.600 -0.031 0.000 1.307 15 S CA 1.520 59.706 58.200 -0.024 0.000 1.452 15 S CB -2.142 61.046 63.200 -0.019 0.000 1.834 15 S HN 0.641 nan 8.310 nan 0.000 0.691 16 Q N 1.146 120.925 119.800 -0.034 0.000 2.185 16 Q HA 0.577 4.917 4.340 0.000 0.000 0.225 16 Q C 0.241 176.207 176.000 -0.056 0.000 0.983 16 Q CA 0.184 55.962 55.803 -0.042 0.000 0.950 16 Q CB 1.197 29.911 28.738 -0.040 0.000 1.176 16 Q HN 0.514 nan 8.270 nan 0.000 0.510 17 T N -0.065 114.449 114.554 -0.066 0.000 2.772 17 T HA 0.470 4.820 4.350 0.000 0.000 0.288 17 T C -0.597 174.038 174.700 -0.107 0.000 0.994 17 T CA -0.837 61.210 62.100 -0.088 0.000 0.951 17 T CB 0.142 68.957 68.868 -0.089 0.000 0.933 17 T HN 0.510 nan 8.240 nan 0.000 0.447 18 L N 3.831 124.972 121.223 -0.137 0.000 2.417 18 L HA 0.758 5.098 4.340 0.000 0.000 0.268 18 L C -0.191 176.549 176.870 -0.216 0.000 1.158 18 L CA -0.101 54.634 54.840 -0.175 0.000 0.819 18 L CB 1.300 43.227 42.059 -0.220 0.000 1.112 18 L HN 0.747 nan 8.230 nan 0.000 0.458 19 S N 5.815 121.389 115.700 -0.209 0.000 2.668 19 S HA 0.613 5.083 4.470 0.000 0.000 0.277 19 S C -1.031 173.448 174.600 -0.202 0.000 1.170 19 S CA -0.872 57.199 58.200 -0.215 0.000 0.994 19 S CB 0.813 63.925 63.200 -0.146 0.000 1.051 19 S HN 0.840 nan 8.310 nan 0.000 0.484 20 L N 1.802 122.868 121.223 -0.262 0.000 2.371 20 L HA 0.829 5.169 4.340 0.000 0.000 0.262 20 L C -0.731 176.102 176.870 -0.061 0.000 1.006 20 L CA -0.756 53.987 54.840 -0.163 0.000 0.818 20 L CB 1.865 43.816 42.059 -0.180 0.000 1.354 20 L HN 0.444 nan 8.230 nan 0.000 0.415 21 T N 1.206 115.806 114.554 0.078 0.000 2.824 21 T HA 0.373 4.723 4.350 0.000 0.000 0.280 21 T C -0.731 174.150 174.700 0.300 0.000 0.995 21 T CA -0.271 61.934 62.100 0.176 0.000 1.009 21 T CB 1.296 70.213 68.868 0.082 0.000 0.955 21 T HN 0.731 nan 8.240 nan 0.000 0.452 22 c N 4.297 123.123 118.600 0.378 0.000 2.281 22 c HA 0.618 5.188 4.570 0.000 0.000 0.323 22 c C 0.309 174.461 174.090 0.103 0.000 1.270 22 c CA -0.455 56.022 56.329 0.247 0.000 1.559 22 c CB -0.864 41.727 42.510 0.135 0.000 2.239 22 c HN 0.915 nan 8.230 nan 0.000 0.488 23 T N 6.556 121.136 114.554 0.042 0.000 2.832 23 T HA 0.400 4.750 4.350 0.000 0.000 0.313 23 T C 0.303 174.961 174.700 -0.069 0.000 1.035 23 T CA -0.338 61.739 62.100 -0.038 0.000 0.950 23 T CB 0.310 69.159 68.868 -0.031 0.000 0.984 23 T HN 0.867 nan 8.240 nan 0.000 0.486 24 V N 1.304 121.122 119.914 -0.160 0.000 3.036 24 V HA 0.948 5.068 4.120 0.000 0.000 0.308 24 V C 0.100 176.010 176.094 -0.305 0.000 1.070 24 V CA -0.771 61.388 62.300 -0.235 0.000 1.056 24 V CB 1.391 32.916 31.823 -0.497 0.000 1.084 24 V HN 0.971 nan 8.190 nan 0.000 0.471 25 S N -0.186 115.330 115.700 -0.307 0.000 2.552 25 S HA 0.672 5.142 4.470 0.000 0.000 0.272 25 S C 0.233 174.734 174.600 -0.165 0.000 1.150 25 S CA 0.183 58.244 58.200 -0.232 0.000 0.849 25 S CB 0.941 64.070 63.200 -0.118 0.000 1.113 25 S HN 2.808 nan 8.310 nan 0.000 0.458 26 G N 0.998 109.726 108.800 -0.121 0.000 2.198 26 G HA2 0.099 4.059 3.960 0.000 0.000 0.257 26 G HA3 0.099 4.059 3.960 0.000 0.000 0.257 26 G C -0.269 174.681 174.900 0.083 0.000 1.042 26 G CA 0.696 45.778 45.100 -0.029 0.000 0.791 26 G HN 2.220 nan 8.290 nan 0.000 0.502 27 F N -2.022 117.896 119.950 -0.054 0.000 2.793 27 F HA 0.733 5.260 4.527 0.000 0.000 0.316 27 F C -0.657 175.197 175.800 0.090 0.000 1.147 27 F CA -1.103 56.900 58.000 0.004 0.000 0.930 27 F CB 0.704 39.606 39.000 -0.163 0.000 1.277 27 F HN 0.524 nan 8.300 nan 0.000 0.443 28 S N 1.839 117.863 115.700 0.540 0.000 2.562 28 S HA 0.519 4.989 4.470 0.000 0.000 0.275 28 S C 0.468 175.355 174.600 0.477 0.000 1.281 28 S CA -0.674 57.718 58.200 0.320 0.000 1.045 28 S CB 0.797 64.129 63.200 0.220 0.000 0.962 28 S HN 0.648 nan 8.310 nan 0.000 0.503 29 L N 4.604 125.969 121.223 0.236 0.000 2.552 29 L HA 0.114 4.454 4.340 0.000 0.000 0.227 29 L C 2.258 179.351 176.870 0.371 0.000 1.146 29 L CA 1.184 56.261 54.840 0.394 0.000 0.858 29 L CB -1.795 40.308 42.059 0.074 0.000 0.969 29 L HN 0.895 nan 8.230 nan 0.000 0.451 30 T N -5.373 109.322 114.554 0.235 0.000 3.069 30 T HA 0.223 4.573 4.350 0.000 0.000 0.252 30 T C 1.620 176.381 174.700 0.101 0.000 1.053 30 T CA 0.535 62.730 62.100 0.158 0.000 0.964 30 T CB 0.378 69.303 68.868 0.096 0.000 1.005 30 T HN 0.240 nan 8.240 nan 0.000 0.532 31 G N -0.277 108.588 108.800 0.110 0.000 2.709 31 G HA2 0.376 4.336 3.960 0.000 0.000 0.208 31 G HA3 0.376 4.336 3.960 0.000 0.000 0.208 31 G C -0.251 174.438 174.900 -0.352 0.000 1.129 31 G CA -0.276 44.730 45.100 -0.157 0.000 0.793 31 G HN 0.500 nan 8.290 nan 0.000 0.524 32 Y N -0.449 119.937 120.300 0.142 0.000 2.536 32 Y HA 0.620 5.170 4.550 0.000 0.000 0.347 32 Y C 0.743 176.666 175.900 0.037 0.000 1.000 32 Y CA -0.985 57.128 58.100 0.021 0.000 1.051 32 Y CB 1.750 40.091 38.460 -0.197 0.000 1.259 32 Y HN 0.123 nan 8.280 nan 0.000 0.468 33 G N 0.483 109.320 108.800 0.062 0.000 2.528 33 G HA2 0.568 4.528 3.960 0.000 0.000 0.289 33 G HA3 0.568 4.528 3.960 0.000 0.000 0.289 33 G C -1.377 173.338 174.900 -0.308 0.000 1.192 33 G CA -0.554 44.462 45.100 -0.140 0.000 0.921 33 G HN 0.438 nan 8.290 nan 0.000 0.512 34 V N 0.599 120.193 119.914 -0.534 0.000 2.841 34 V HA 0.381 4.501 4.120 0.000 0.000 0.310 34 V C -0.390 175.388 176.094 -0.527 0.000 1.090 34 V CA -0.973 60.965 62.300 -0.603 0.000 0.930 34 V CB 1.952 33.208 31.823 -0.946 0.000 1.014 34 V HN 0.814 nan 8.190 nan 0.000 0.425 35 N N 1.923 120.334 118.700 -0.482 0.000 2.404 35 N HA 0.575 5.315 4.740 0.000 0.000 0.297 35 N C -1.731 173.509 175.510 -0.450 0.000 1.163 35 N CA -0.647 52.187 53.050 -0.360 0.000 0.864 35 N CB 2.386 40.749 38.487 -0.207 0.000 1.247 35 N HN 0.549 nan 8.380 nan 0.000 0.510 36 W N 1.206 122.347 121.300 -0.266 0.000 2.683 36 W HA 0.496 5.156 4.660 0.000 0.000 0.329 36 W C -0.605 175.837 176.519 -0.128 0.000 1.037 36 W CA -0.648 56.619 57.345 -0.129 0.000 1.232 36 W CB 1.515 30.922 29.460 -0.088 0.000 1.390 36 W HN 0.104 nan 8.180 nan 0.000 0.465 37 V N 4.494 124.572 119.914 0.273 0.000 2.841 37 V HA 0.801 4.921 4.120 0.000 0.000 0.310 37 V C -0.767 175.525 176.094 0.329 0.000 1.090 37 V CA -1.077 61.390 62.300 0.279 0.000 0.930 37 V CB 1.835 33.863 31.823 0.342 0.000 1.014 37 V HN 0.691 nan 8.190 nan 0.000 0.425 38 R N 3.654 124.246 120.500 0.152 0.000 2.912 38 R HA 0.758 5.098 4.340 0.000 0.000 0.262 38 R C -1.241 175.072 176.300 0.022 0.000 1.057 38 R CA -0.889 55.156 56.100 -0.091 0.000 0.981 38 R CB 2.193 32.130 30.300 -0.604 0.000 1.201 38 R HN 0.808 nan 8.270 nan 0.000 0.484 39 Q N 1.937 121.706 119.800 -0.052 0.000 2.350 39 Q HA 0.365 4.705 4.340 0.000 0.000 0.255 39 Q C -2.514 173.462 176.000 -0.041 0.000 0.951 39 Q CA -2.225 53.594 55.803 0.027 0.000 0.751 39 Q CB 2.513 31.346 28.738 0.158 0.000 1.296 39 Q HN 0.454 nan 8.270 nan 0.000 0.453 40 P HA 0.101 nan 4.420 nan 0.000 0.268 40 P C -2.558 174.738 177.300 -0.006 0.000 1.205 40 P CA -1.113 61.970 63.100 -0.028 0.000 0.771 40 P CB -0.007 31.687 31.700 -0.010 0.000 0.858 41 P HA -0.030 nan 4.420 nan 0.000 0.260 41 P C 1.169 178.475 177.300 0.010 0.000 1.172 41 P CA 1.396 64.499 63.100 0.006 0.000 0.760 41 P CB -0.392 31.312 31.700 0.006 0.000 0.773 42 G N 3.253 112.060 108.800 0.013 0.000 2.180 42 G HA2 -0.354 3.606 3.960 0.000 0.000 0.263 42 G HA3 -0.354 3.606 3.960 0.000 0.000 0.263 42 G C 1.058 175.965 174.900 0.013 0.000 0.989 42 G CA 0.402 45.510 45.100 0.012 0.000 0.692 42 G HN 0.530 nan 8.290 nan 0.000 0.526 43 R N -0.479 120.031 120.500 0.016 0.000 2.404 43 R HA 0.505 4.845 4.340 0.000 0.000 0.237 43 R C 1.337 177.652 176.300 0.024 0.000 0.907 43 R CA 1.132 57.242 56.100 0.018 0.000 1.063 43 R CB 0.712 31.021 30.300 0.016 0.000 1.134 43 R HN 1.492 nan 8.270 nan 0.000 0.529 44 G N 0.087 108.906 108.800 0.031 0.000 2.462 44 G HA2 -0.117 3.843 3.960 0.000 0.000 0.685 44 G HA3 -0.117 3.843 3.960 0.000 0.000 0.685 44 G C -1.840 173.099 174.900 0.066 0.000 1.295 44 G CA -1.118 44.005 45.100 0.039 0.000 0.941 44 G HN -0.041 nan 8.290 nan 0.000 0.554 45 L N 0.936 122.206 121.223 0.080 0.000 2.312 45 L HA 0.759 5.099 4.340 0.000 0.000 0.281 45 L C 0.518 177.478 176.870 0.150 0.000 1.070 45 L CA -0.191 54.730 54.840 0.134 0.000 0.805 45 L CB 1.493 43.637 42.059 0.142 0.000 1.174 45 L HN 0.758 nan 8.230 nan 0.000 0.434 46 E N 2.266 122.575 120.200 0.181 0.000 2.263 46 E HA 0.158 4.508 4.350 0.000 0.000 0.268 46 E C -1.856 174.902 176.600 0.263 0.000 0.884 46 E CA -0.739 55.774 56.400 0.188 0.000 0.766 46 E CB 1.093 30.861 29.700 0.113 0.000 1.196 46 E HN 0.523 nan 8.360 nan 0.000 0.416 47 W N 6.856 128.215 121.300 0.099 0.000 2.335 47 W HA 0.314 4.974 4.660 0.000 0.000 0.306 47 W C 0.004 176.593 176.519 0.117 0.000 1.216 47 W CA -0.277 57.130 57.345 0.103 0.000 1.237 47 W CB 0.473 29.977 29.460 0.075 0.000 1.243 47 W HN 0.665 nan 8.180 nan 0.000 0.493 48 I N 4.288 124.661 120.570 -0.328 0.000 2.364 48 I HA 0.279 4.449 4.170 0.000 0.000 0.241 48 I C 1.482 177.204 176.117 -0.659 0.000 1.082 48 I CA 1.128 62.250 61.300 -0.297 0.000 1.401 48 I CB -0.443 37.512 38.000 -0.075 0.000 1.126 48 I HN 0.535 nan 8.210 nan 0.000 0.429 49 G N 0.388 108.541 108.800 -1.079 0.000 2.340 49 G HA2 0.534 4.494 3.960 0.000 0.000 0.299 49 G HA3 0.534 4.494 3.960 0.000 0.000 0.299 49 G C -1.355 173.126 174.900 -0.699 0.000 1.291 49 G CA -0.463 43.984 45.100 -1.088 0.000 0.841 49 G HN 0.093 nan 8.290 nan 0.000 0.500 50 M N -0.960 118.400 119.600 -0.399 0.000 2.578 50 M HA 0.765 5.245 4.480 0.000 0.000 0.276 50 M C -1.841 174.261 176.300 -0.330 0.000 1.245 50 M CA -1.029 54.077 55.300 -0.323 0.000 0.871 50 M CB 2.680 35.066 32.600 -0.356 0.000 1.722 50 M HN 0.634 nan 8.290 nan 0.000 0.473 51 I N 2.934 123.300 120.570 -0.340 0.000 2.464 51 I HA 0.419 4.589 4.170 0.000 0.000 0.277 51 I C -1.261 174.737 176.117 -0.198 0.000 1.040 51 I CA -0.297 60.882 61.300 -0.202 0.000 1.153 51 I CB 0.692 38.631 38.000 -0.101 0.000 1.274 51 I HN 0.909 nan 8.210 nan 0.000 0.469 52 W N 5.041 126.296 121.300 -0.075 0.000 2.186 52 W HA 0.150 4.810 4.660 0.000 0.000 0.355 52 W C 1.824 178.334 176.519 -0.016 0.000 1.293 52 W CA 0.598 57.911 57.345 -0.054 0.000 1.316 52 W CB 0.130 29.570 29.460 -0.034 0.000 1.212 52 W HN 0.627 nan 8.180 nan 0.000 0.610 53 G N 0.656 109.620 108.800 0.273 0.000 2.462 53 G HA2 -0.304 3.656 3.960 0.000 0.000 0.220 53 G HA3 -0.304 3.656 3.960 0.000 0.000 0.220 53 G C 0.871 175.881 174.900 0.183 0.000 1.121 53 G CA 1.182 46.407 45.100 0.208 0.000 0.758 53 G HN 0.633 nan 8.290 nan 0.000 0.559 54 D N -0.610 119.896 120.400 0.176 0.000 2.323 54 D HA 0.249 4.889 4.640 0.000 0.000 0.239 54 D C 1.707 178.080 176.300 0.121 0.000 1.129 54 D CA 0.419 54.486 54.000 0.111 0.000 0.865 54 D CB -0.561 40.265 40.800 0.043 0.000 0.913 54 D HN 0.408 nan 8.370 nan 0.000 0.517 55 G N 0.141 109.041 108.800 0.166 0.000 2.284 55 G HA2 -0.349 3.611 3.960 0.000 0.000 0.261 55 G HA3 -0.349 3.611 3.960 0.000 0.000 0.261 55 G C 0.231 175.223 174.900 0.153 0.000 0.997 55 G CA 0.075 45.267 45.100 0.152 0.000 0.621 55 G HN 0.528 nan 8.290 nan 0.000 0.534 56 N N 1.728 120.532 118.700 0.174 0.000 2.492 56 N HA 0.414 5.154 4.740 0.000 0.000 0.260 56 N C 0.511 176.191 175.510 0.283 0.000 1.215 56 N CA 1.104 54.260 53.050 0.177 0.000 0.923 56 N CB 0.466 39.000 38.487 0.077 0.000 1.092 56 N HN 0.542 nan 8.380 nan 0.000 0.448 57 T N -1.011 113.615 114.554 0.119 0.000 2.912 57 T HA 0.487 4.837 4.350 0.000 0.000 0.288 57 T C -1.056 173.541 174.700 -0.172 0.000 1.030 57 T CA -0.954 61.089 62.100 -0.096 0.000 1.020 57 T CB 1.889 70.576 68.868 -0.302 0.000 1.056 57 T HN 0.304 nan 8.240 nan 0.000 0.480 58 D N 0.920 121.121 120.400 -0.331 0.000 2.616 58 D HA 0.426 5.066 4.640 0.000 0.000 0.238 58 D C -1.297 174.829 176.300 -0.290 0.000 1.354 58 D CA -0.343 53.575 54.000 -0.136 0.000 0.970 58 D CB 0.910 41.883 40.800 0.288 0.000 1.369 58 D HN 0.462 nan 8.370 nan 0.000 0.585 59 Y N 0.912 121.266 120.300 0.089 0.000 2.432 59 Y HA 0.336 4.886 4.550 0.000 0.000 0.322 59 Y C 1.145 177.103 175.900 0.097 0.000 1.246 59 Y CA -1.207 56.873 58.100 -0.034 0.000 1.268 59 Y CB 0.623 39.072 38.460 -0.018 0.000 1.276 59 Y HN 0.296 nan 8.280 nan 0.000 0.499 60 N N -0.255 118.572 118.700 0.212 0.000 2.444 60 N HA -0.009 4.731 4.740 0.000 0.000 0.255 60 N C 0.369 176.019 175.510 0.234 0.000 1.255 60 N CA 0.427 53.664 53.050 0.312 0.000 0.933 60 N CB 1.336 39.977 38.487 0.257 0.000 1.143 60 N HN 0.651 nan 8.380 nan 0.000 0.453 61 S N 1.502 117.328 115.700 0.210 0.000 2.345 61 S HA -0.093 4.377 4.470 0.000 0.000 0.220 61 S C 1.892 176.556 174.600 0.108 0.000 1.031 61 S CA 1.344 59.633 58.200 0.149 0.000 0.996 61 S CB -0.667 62.609 63.200 0.126 0.000 0.882 61 S HN 0.786 nan 8.310 nan 0.000 0.445 62 A N 2.090 124.969 122.820 0.097 0.000 1.842 62 A HA -0.076 4.244 4.320 0.000 0.000 0.217 62 A C 1.969 179.580 177.584 0.044 0.000 1.206 62 A CA 1.535 53.612 52.037 0.065 0.000 0.630 62 A CB -1.116 17.922 19.000 0.064 0.000 0.839 62 A HN 0.475 nan 8.150 nan 0.000 0.447 63 L N -0.288 120.959 121.223 0.040 0.000 2.633 63 L HA -0.121 4.219 4.340 0.000 0.000 0.235 63 L C 2.274 179.118 176.870 -0.043 0.000 1.163 63 L CA 1.081 55.918 54.840 -0.005 0.000 0.859 63 L CB -0.661 41.392 42.059 -0.011 0.000 0.973 63 L HN 0.515 nan 8.230 nan 0.000 0.451 64 K N 1.276 121.684 120.400 0.012 0.000 2.034 64 K HA -0.259 4.061 4.320 0.000 0.000 0.214 64 K C 2.322 178.867 176.600 -0.093 0.000 1.051 64 K CA 2.227 58.516 56.287 0.004 0.000 0.931 64 K CB -0.082 32.484 32.500 0.109 0.000 0.715 64 K HN 0.440 nan 8.250 nan 0.000 0.446 65 S N 0.552 116.223 115.700 -0.049 0.000 2.440 65 S HA -0.176 4.294 4.470 0.000 0.000 0.238 65 S C 1.500 176.040 174.600 -0.099 0.000 1.010 65 S CA 1.372 59.538 58.200 -0.057 0.000 0.972 65 S CB -0.413 62.771 63.200 -0.026 0.000 0.774 65 S HN 0.551 nan 8.310 nan 0.000 0.501 66 R N 0.211 120.633 120.500 -0.130 0.000 2.572 66 R HA 0.540 4.880 4.340 0.000 0.000 0.370 66 R C 0.042 176.219 176.300 -0.206 0.000 1.005 66 R CA -0.177 55.838 56.100 -0.142 0.000 1.146 66 R CB 0.140 30.383 30.300 -0.095 0.000 1.390 66 R HN 0.314 nan 8.270 nan 0.000 0.553 67 V N 0.024 119.748 119.914 -0.317 0.000 2.850 67 V HA 0.737 4.857 4.120 0.000 0.000 0.315 67 V C -1.095 174.669 176.094 -0.550 0.000 1.064 67 V CA -0.094 61.969 62.300 -0.396 0.000 0.979 67 V CB 2.112 33.724 31.823 -0.351 0.000 1.039 67 V HN 0.237 nan 8.190 nan 0.000 0.452 68 T N 6.037 120.358 114.554 -0.388 0.000 3.172 68 T HA 0.544 4.894 4.350 0.000 0.000 0.320 68 T C -0.833 173.820 174.700 -0.080 0.000 1.085 68 T CA -0.265 61.689 62.100 -0.244 0.000 1.052 68 T CB 1.317 70.092 68.868 -0.155 0.000 1.107 68 T HN 0.764 nan 8.240 nan 0.000 0.458 69 M N 3.392 123.073 119.600 0.136 0.000 2.364 69 M HA 0.659 5.139 4.480 0.000 0.000 0.334 69 M C -1.071 175.338 176.300 0.181 0.000 1.107 69 M CA -0.356 55.046 55.300 0.170 0.000 0.988 69 M CB 1.458 34.216 32.600 0.263 0.000 1.673 69 M HN 0.379 nan 8.290 nan 0.000 0.441 70 L N 1.965 123.302 121.223 0.190 0.000 2.354 70 L HA 0.678 5.018 4.340 0.000 0.000 0.264 70 L C -0.600 176.439 176.870 0.282 0.000 1.008 70 L CA -0.931 54.020 54.840 0.185 0.000 0.819 70 L CB 2.311 44.438 42.059 0.113 0.000 1.339 70 L HN 0.574 nan 8.230 nan 0.000 0.420 71 K N 1.164 121.714 120.400 0.249 0.000 2.324 71 K HA 0.414 4.734 4.320 0.000 0.000 0.253 71 K C -1.784 174.861 176.600 0.076 0.000 0.932 71 K CA -0.518 55.933 56.287 0.274 0.000 0.799 71 K CB 2.097 34.821 32.500 0.374 0.000 1.154 71 K HN 0.629 nan 8.250 nan 0.000 0.425 72 D N 2.236 122.603 120.400 -0.056 0.000 2.389 72 D HA 0.082 4.722 4.640 0.000 0.000 0.256 72 D C 0.698 176.923 176.300 -0.126 0.000 1.239 72 D CA -0.466 53.495 54.000 -0.064 0.000 0.925 72 D CB 1.221 41.988 40.800 -0.056 0.000 1.145 72 D HN 0.573 nan 8.370 nan 0.000 0.542 73 T N -0.558 113.945 114.554 -0.084 0.000 3.051 73 T HA -0.099 4.251 4.350 0.000 0.000 0.269 73 T C 1.657 176.305 174.700 -0.088 0.000 1.127 73 T CA 0.605 62.647 62.100 -0.098 0.000 1.107 73 T CB -0.073 68.768 68.868 -0.046 0.000 0.898 73 T HN 0.181 nan 8.240 nan 0.000 0.517 74 S N 2.401 118.060 115.700 -0.068 0.000 2.442 74 S HA -0.014 4.456 4.470 0.000 0.000 0.236 74 S C 1.435 175.993 174.600 -0.069 0.000 1.007 74 S CA 0.897 59.063 58.200 -0.056 0.000 0.965 74 S CB -0.189 62.987 63.200 -0.039 0.000 0.773 74 S HN 0.859 nan 8.310 nan 0.000 0.504 75 K N -0.233 120.109 120.400 -0.096 0.000 2.817 75 K HA 0.268 4.588 4.320 0.000 0.000 0.183 75 K C -0.852 175.658 176.600 -0.151 0.000 1.145 75 K CA -0.479 55.747 56.287 -0.102 0.000 1.114 75 K CB -0.612 31.843 32.500 -0.075 0.000 0.767 75 K HN 0.079 nan 8.250 nan 0.000 0.453 76 N N 2.920 121.496 118.700 -0.206 0.000 2.671 76 N HA -0.234 4.506 4.740 0.000 0.000 0.261 76 N C -1.491 173.781 175.510 -0.397 0.000 1.053 76 N CA 1.550 54.409 53.050 -0.319 0.000 0.732 76 N CB -0.873 37.444 38.487 -0.282 0.000 0.887 76 N HN 0.763 nan 8.380 nan 0.000 0.546 77 Q N -1.317 118.206 119.800 -0.462 0.000 2.438 77 Q HA 0.633 4.973 4.340 0.000 0.000 0.272 77 Q C -1.408 174.348 176.000 -0.406 0.000 0.994 77 Q CA -0.991 54.559 55.803 -0.422 0.000 0.887 77 Q CB 1.052 29.697 28.738 -0.155 0.000 1.432 77 Q HN 0.033 nan 8.270 nan 0.000 0.392 78 F N 0.427 120.432 119.950 0.091 0.000 2.408 78 F HA 0.762 5.289 4.527 0.000 0.000 0.325 78 F C 0.384 176.333 175.800 0.249 0.000 1.082 78 F CA -0.765 57.338 58.000 0.172 0.000 1.032 78 F CB 2.211 41.334 39.000 0.206 0.000 1.259 78 F HN 0.527 nan 8.300 nan 0.000 0.503 79 S N 1.670 117.619 115.700 0.415 0.000 2.571 79 S HA 0.582 5.052 4.470 0.000 0.000 0.284 79 S C -1.417 173.193 174.600 0.017 0.000 1.128 79 S CA -0.655 57.665 58.200 0.200 0.000 0.970 79 S CB 1.364 64.616 63.200 0.087 0.000 1.039 79 S HN 0.524 nan 8.310 nan 0.000 0.485 80 L N 3.601 124.631 121.223 -0.322 0.000 2.346 80 L HA 0.692 5.032 4.340 0.000 0.000 0.274 80 L C -0.691 175.922 176.870 -0.428 0.000 1.007 80 L CA -0.643 53.835 54.840 -0.603 0.000 0.818 80 L CB 1.575 42.803 42.059 -1.386 0.000 1.284 80 L HN 0.660 nan 8.230 nan 0.000 0.424 81 R N 4.662 124.959 120.500 -0.340 0.000 2.575 81 R HA 0.350 4.690 4.340 0.000 0.000 0.292 81 R C -1.987 174.161 176.300 -0.255 0.000 1.246 81 R CA -0.670 55.270 56.100 -0.266 0.000 0.973 81 R CB 1.487 31.679 30.300 -0.180 0.000 1.187 81 R HN 0.477 nan 8.270 nan 0.000 0.478 82 L N 3.930 124.997 121.223 -0.261 0.000 2.265 82 L HA 0.439 4.779 4.340 0.000 0.000 0.289 82 L C -0.329 176.450 176.870 -0.152 0.000 1.033 82 L CA 0.046 54.766 54.840 -0.200 0.000 0.814 82 L CB 1.581 43.533 42.059 -0.178 0.000 1.203 82 L HN 0.652 nan 8.230 nan 0.000 0.423 83 S N 2.116 117.741 115.700 -0.126 0.000 2.707 83 S HA 0.560 5.030 4.470 0.000 0.000 0.276 83 S C 0.555 175.113 174.600 -0.070 0.000 1.179 83 S CA -0.126 58.016 58.200 -0.095 0.000 0.992 83 S CB 1.181 64.327 63.200 -0.090 0.000 1.030 83 S HN 0.729 nan 8.310 nan 0.000 0.554 84 S N -0.668 114.998 115.700 -0.057 0.000 3.614 84 S HA -0.118 4.352 4.470 0.000 0.000 0.360 84 S C 0.177 174.756 174.600 -0.035 0.000 1.023 84 S CA 0.414 58.589 58.200 -0.041 0.000 1.114 84 S CB -1.949 61.229 63.200 -0.035 0.000 0.907 84 S HN 0.817 nan 8.310 nan 0.000 0.470 85 V N 2.485 122.374 119.914 -0.041 0.000 2.555 85 V HA 0.065 4.185 4.120 0.000 0.000 0.299 85 V C 1.505 177.590 176.094 -0.016 0.000 1.012 85 V CA 1.162 63.443 62.300 -0.031 0.000 1.180 85 V CB -0.027 31.771 31.823 -0.041 0.000 0.887 85 V HN 0.746 nan 8.190 nan 0.000 0.476 86 T N 2.970 117.521 114.554 -0.005 0.000 2.888 86 T HA 0.613 4.963 4.350 0.000 0.000 0.283 86 T C 1.070 175.775 174.700 0.009 0.000 1.013 86 T CA -0.128 61.973 62.100 0.001 0.000 0.938 86 T CB 1.538 70.409 68.868 0.004 0.000 1.298 86 T HN 0.644 nan 8.240 nan 0.000 0.580 87 A N -0.687 122.139 122.820 0.010 0.000 2.251 87 A HA 0.598 4.918 4.320 0.000 0.000 0.209 87 A C 2.164 179.759 177.584 0.019 0.000 1.187 87 A CA 0.593 52.638 52.037 0.014 0.000 0.823 87 A CB -1.011 17.995 19.000 0.010 0.000 0.846 87 A HN 1.069 nan 8.150 nan 0.000 0.486 88 A N -0.551 122.282 122.820 0.020 0.000 2.218 88 A HA 0.114 4.434 4.320 0.000 0.000 0.209 88 A C 0.990 178.594 177.584 0.033 0.000 1.168 88 A CA 0.774 52.824 52.037 0.022 0.000 0.804 88 A CB -0.074 18.938 19.000 0.020 0.000 0.834 88 A HN 0.286 nan 8.150 nan 0.000 0.482 89 D N 0.268 120.696 120.400 0.047 0.000 2.328 89 D HA 0.051 4.691 4.640 0.000 0.000 0.226 89 D C -0.163 176.218 176.300 0.134 0.000 1.066 89 D CA 0.560 54.615 54.000 0.093 0.000 0.861 89 D CB 0.103 40.953 40.800 0.083 0.000 0.912 89 D HN 0.156 nan 8.370 nan 0.000 0.521 90 T N 1.196 115.796 114.554 0.077 0.000 2.729 90 T HA 0.605 4.955 4.350 0.000 0.000 0.296 90 T C 0.081 174.799 174.700 0.031 0.000 0.928 90 T CA -0.266 61.881 62.100 0.079 0.000 1.045 90 T CB 1.291 70.186 68.868 0.045 0.000 0.902 90 T HN 0.107 nan 8.240 nan 0.000 0.500 91 A N 2.933 125.764 122.820 0.018 0.000 2.515 91 A HA 0.634 4.954 4.320 0.000 0.000 0.292 91 A C -1.171 176.315 177.584 -0.164 0.000 1.065 91 A CA -0.826 51.139 52.037 -0.121 0.000 0.641 91 A CB 0.728 19.577 19.000 -0.252 0.000 1.306 91 A HN 0.551 nan 8.150 nan 0.000 0.441 92 V N 1.080 120.863 119.914 -0.218 0.000 2.461 92 V HA 0.359 4.479 4.120 0.000 0.000 0.275 92 V C -0.907 174.901 176.094 -0.477 0.000 1.047 92 V CA 0.008 62.150 62.300 -0.263 0.000 0.955 92 V CB 0.173 31.812 31.823 -0.306 0.000 0.988 92 V HN 0.626 nan 8.190 nan 0.000 0.471 93 Y N 4.350 124.527 120.300 -0.204 0.000 2.326 93 Y HA 0.543 5.094 4.550 0.000 0.000 0.337 93 Y C -0.205 175.658 175.900 -0.061 0.000 1.023 93 Y CA -0.295 57.791 58.100 -0.022 0.000 1.143 93 Y CB 0.903 39.438 38.460 0.125 0.000 1.183 93 Y HN 0.521 nan 8.280 nan 0.000 0.485 94 Y N 1.585 122.106 120.300 0.369 0.000 2.409 94 Y HA 0.488 5.038 4.550 0.000 0.000 0.339 94 Y C -0.175 175.740 175.900 0.025 0.000 1.033 94 Y CA -1.420 56.834 58.100 0.257 0.000 1.094 94 Y CB 1.643 40.308 38.460 0.342 0.000 1.210 94 Y HN 0.606 nan 8.280 nan 0.000 0.456 95 c N 3.270 121.846 118.600 -0.039 0.000 2.351 95 c HA 0.967 5.537 4.570 0.000 0.000 0.326 95 c C -0.474 173.389 174.090 -0.379 0.000 1.272 95 c CA -0.264 55.689 56.329 -0.627 0.000 1.650 95 c CB -1.058 41.041 42.510 -0.686 0.000 2.257 95 c HN 0.905 nan 8.230 nan 0.000 0.505 96 A N 5.857 128.339 122.820 -0.564 0.000 2.515 96 A HA 0.807 5.128 4.320 0.000 0.000 0.298 96 A C -0.882 176.401 177.584 -0.502 0.000 1.059 96 A CA -0.655 50.992 52.037 -0.651 0.000 0.698 96 A CB 1.101 19.284 19.000 -1.360 0.000 1.289 96 A HN 0.960 nan 8.150 nan 0.000 0.404 97 R N 0.851 121.120 120.500 -0.385 0.000 2.410 97 R HA 0.412 4.752 4.340 0.000 0.000 0.288 97 R C -0.467 175.614 176.300 -0.365 0.000 1.051 97 R CA -0.160 55.716 56.100 -0.374 0.000 1.021 97 R CB 0.824 30.807 30.300 -0.528 0.000 1.032 97 R HN 0.837 nan 8.270 nan 0.000 0.481 98 E N 3.256 123.262 120.200 -0.324 0.000 2.158 98 E HA 0.203 4.553 4.350 0.000 0.000 0.271 98 E C -1.250 175.265 176.600 -0.143 0.000 0.911 98 E CA -0.890 55.355 56.400 -0.257 0.000 0.767 98 E CB 1.015 30.521 29.700 -0.323 0.000 1.120 98 E HN 0.433 nan 8.360 nan 0.000 0.405 99 R N 3.951 124.397 120.500 -0.091 0.000 2.412 99 R HA 0.198 4.538 4.340 0.000 0.000 0.304 99 R C -1.204 175.094 176.300 -0.002 0.000 1.066 99 R CA -0.297 55.827 56.100 0.040 0.000 0.923 99 R CB 0.452 30.780 30.300 0.046 0.000 1.156 99 R HN 0.623 nan 8.270 nan 0.000 0.513 100 D N 4.239 124.605 120.400 -0.058 0.000 2.697 100 D HA -0.267 4.373 4.640 0.000 0.000 0.238 100 D C -1.113 175.230 176.300 0.072 0.000 1.152 100 D CA 1.762 55.748 54.000 -0.022 0.000 0.666 100 D CB -0.764 40.100 40.800 0.107 0.000 1.037 100 D HN 0.798 nan 8.370 nan 0.000 0.423 101 Y N -2.423 117.910 120.300 0.055 0.000 3.790 101 Y HA -0.357 4.193 4.550 0.000 0.000 0.226 101 Y C 0.824 176.723 175.900 -0.002 0.000 1.257 101 Y CA 1.298 59.411 58.100 0.022 0.000 1.765 101 Y CB -1.929 36.553 38.460 0.038 0.000 1.552 101 Y HN 0.567 nan 8.280 nan 0.000 0.650 102 R N -0.906 119.617 120.500 0.039 0.000 2.536 102 R HA 0.617 4.957 4.340 0.000 0.000 0.269 102 R C -1.300 174.988 176.300 -0.020 0.000 1.113 102 R CA -1.140 54.981 56.100 0.035 0.000 0.948 102 R CB 0.891 31.221 30.300 0.051 0.000 1.237 102 R HN 0.195 nan 8.270 nan 0.000 0.441 103 L N 4.161 125.384 121.223 0.001 0.000 2.334 103 L HA 0.123 4.463 4.340 0.000 0.000 0.286 103 L C 0.540 177.431 176.870 0.036 0.000 1.108 103 L CA -0.275 54.501 54.840 -0.107 0.000 0.875 103 L CB 0.611 42.516 42.059 -0.258 0.000 1.246 103 L HN 0.809 nan 8.230 nan 0.000 0.439 104 D N 1.229 121.607 120.400 -0.037 0.000 2.213 104 D HA -0.138 4.502 4.640 0.000 0.000 0.205 104 D C -0.052 176.149 176.300 -0.165 0.000 0.961 104 D CA 0.972 54.946 54.000 -0.043 0.000 0.853 104 D CB 0.066 40.864 40.800 -0.003 0.000 0.967 104 D HN 0.227 nan 8.370 nan 0.000 0.496 105 Y N -0.978 119.274 120.300 -0.081 0.000 2.346 105 Y HA 0.426 4.976 4.550 0.000 0.000 0.332 105 Y C -0.965 174.903 175.900 -0.053 0.000 0.985 105 Y CA -1.220 56.879 58.100 -0.001 0.000 1.112 105 Y CB 1.290 39.698 38.460 -0.087 0.000 1.170 105 Y HN -0.203 nan 8.280 nan 0.000 0.447 106 W N 1.537 122.843 121.300 0.010 0.000 2.627 106 W HA 0.709 5.369 4.660 0.000 0.000 0.339 106 W C 0.527 177.074 176.519 0.047 0.000 1.058 106 W CA -1.067 56.265 57.345 -0.023 0.000 1.223 106 W CB 1.360 30.734 29.460 -0.143 0.000 1.389 106 W HN 0.681 nan 8.180 nan 0.000 0.541 107 G N 0.271 109.252 108.800 0.302 0.000 2.621 107 G HA2 0.079 4.039 3.960 0.000 0.000 0.271 107 G HA3 0.079 4.039 3.960 0.000 0.000 0.271 107 G C 0.454 175.552 174.900 0.331 0.000 1.236 107 G CA -0.410 44.847 45.100 0.263 0.000 0.958 107 G HN 0.625 nan 8.290 nan 0.000 0.512 108 Q N -0.758 119.198 119.800 0.259 0.000 2.369 108 Q HA 0.240 4.580 4.340 0.000 0.000 0.206 108 Q C 1.066 177.266 176.000 0.332 0.000 0.963 108 Q CA 0.924 56.872 55.803 0.241 0.000 0.894 108 Q CB -0.300 28.530 28.738 0.154 0.000 0.965 108 Q HN 1.282 nan 8.270 nan 0.000 0.475 109 G N -0.037 108.967 108.800 0.340 0.000 2.690 109 G HA2 -0.148 3.812 3.960 0.000 0.000 0.686 109 G HA3 -0.148 3.812 3.960 0.000 0.000 0.686 109 G C -1.068 173.829 174.900 -0.006 0.000 1.277 109 G CA -0.188 44.931 45.100 0.032 0.000 0.799 109 G HN 0.198 nan 8.290 nan 0.000 0.613 110 S N 0.061 115.716 115.700 -0.076 0.000 2.575 110 S HA 0.645 5.115 4.470 0.000 0.000 0.278 110 S C -0.221 174.409 174.600 0.051 0.000 1.139 110 S CA -0.703 57.519 58.200 0.036 0.000 0.954 110 S CB 1.192 64.457 63.200 0.109 0.000 1.054 110 S HN 0.968 nan 8.310 nan 0.000 0.483 111 L N 5.135 126.385 121.223 0.045 0.000 2.290 111 L HA 0.580 4.920 4.340 0.000 0.000 0.284 111 L C -1.018 175.906 176.870 0.089 0.000 1.078 111 L CA -0.304 54.571 54.840 0.057 0.000 0.815 111 L CB 1.203 43.281 42.059 0.031 0.000 1.162 111 L HN 0.450 nan 8.230 nan 0.000 0.435 112 V N 3.519 123.522 119.914 0.148 0.000 2.444 112 V HA 0.306 4.426 4.120 0.000 0.000 0.294 112 V C 0.109 176.258 176.094 0.093 0.000 1.022 112 V CA -0.475 61.891 62.300 0.110 0.000 0.850 112 V CB 2.033 33.914 31.823 0.097 0.000 0.992 112 V HN 0.805 nan 8.190 nan 0.000 0.426 113 T N 4.421 119.001 114.554 0.044 0.000 2.791 113 T HA 0.532 4.882 4.350 0.000 0.000 0.288 113 T C -0.646 174.064 174.700 0.017 0.000 0.999 113 T CA -0.518 61.602 62.100 0.033 0.000 0.952 113 T CB 1.300 70.182 68.868 0.024 0.000 0.938 113 T HN 0.809 nan 8.240 nan 0.000 0.444 114 V N 3.911 123.836 119.914 0.019 0.000 2.364 114 V HA 0.784 4.904 4.120 0.000 0.000 0.272 114 V C -0.036 176.062 176.094 0.005 0.000 1.036 114 V CA -0.102 62.202 62.300 0.006 0.000 0.880 114 V CB 0.489 32.316 31.823 0.006 0.000 0.991 114 V HN 0.969 nan 8.190 nan 0.000 0.460 115 S N 4.272 119.973 115.700 0.001 0.000 2.745 115 S HA 0.957 5.427 4.470 0.000 0.000 0.306 115 S C -0.350 174.249 174.600 -0.002 0.000 1.137 115 S CA 0.218 58.419 58.200 0.001 0.000 0.900 115 S CB 2.012 65.213 63.200 0.002 0.000 1.176 115 S HN 2.298 nan 8.310 nan 0.000 0.520 116 S N 0.000 115.699 115.700 -0.001 0.000 2.498 116 S HA 0.000 4.470 4.470 0.000 0.000 0.327 116 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 116 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517