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 3df4_1_P DATA FIRST_RESID 1 DATA SEQUENCE SNIIKQLEQE QMKQDVPSFR PGDTVEVKVW VVEGSKKRLQ AFEGVVIAIR DATA SEQUENCE NRGLHSAFTV RKISNGEGVE RVFQTHSPVV DSISVKRRGA VRKAKLYYLR DATA SEQUENCE ERTGKAARIK ERLN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.608 174.600 0.013 0.000 1.055 1 S CA 0.000 58.213 58.200 0.021 0.000 1.107 1 S CB 0.000 63.215 63.200 0.025 0.000 0.593 2 N N 3.236 121.942 118.700 0.010 0.000 2.022 2 N HA -0.006 4.734 4.740 0.000 0.000 0.194 2 N C 1.681 177.194 175.510 0.005 0.000 1.057 2 N CA 1.939 54.993 53.050 0.006 0.000 0.849 2 N CB -0.327 38.163 38.487 0.006 0.000 1.044 2 N HN 0.372 nan 8.380 nan 0.000 0.424 3 I N 0.758 121.331 120.570 0.006 0.000 2.315 3 I HA -0.082 4.088 4.170 0.000 0.000 0.248 3 I C 0.825 176.945 176.117 0.005 0.000 1.117 3 I CA 0.794 62.096 61.300 0.005 0.000 1.404 3 I CB -0.552 37.452 38.000 0.006 0.000 1.071 3 I HN 0.188 nan 8.210 nan 0.000 0.419 4 I N 0.702 121.278 120.570 0.010 0.000 3.233 4 I HA -0.053 4.117 4.170 0.000 0.000 0.231 4 I C 1.845 177.965 176.117 0.005 0.000 1.255 4 I CA -0.225 61.083 61.300 0.014 0.000 0.809 4 I CB -0.092 37.925 38.000 0.027 0.000 1.688 4 I HN 0.153 nan 8.210 nan 0.000 0.910 5 K N 0.071 120.472 120.400 0.002 0.000 3.507 5 K HA -0.273 4.047 4.320 0.000 0.000 0.287 5 K C 1.512 178.096 176.600 -0.026 0.000 0.922 5 K CA 1.792 58.071 56.287 -0.014 0.000 1.216 5 K CB -0.987 31.509 32.500 -0.006 0.000 1.428 5 K HN 0.719 nan 8.250 nan 0.000 0.453 6 Q N 0.766 120.556 119.800 -0.017 0.000 2.089 6 Q HA 0.020 4.360 4.340 0.000 0.000 0.195 6 Q C 2.086 178.071 176.000 -0.026 0.000 0.963 6 Q CA 1.476 57.267 55.803 -0.021 0.000 0.834 6 Q CB -0.019 28.712 28.738 -0.013 0.000 0.906 6 Q HN 0.411 nan 8.270 nan 0.000 0.452 7 L N 1.130 122.343 121.223 -0.017 0.000 2.362 7 L HA -0.065 4.275 4.340 0.000 0.000 0.219 7 L C 2.051 178.902 176.870 -0.032 0.000 1.134 7 L CA 1.126 55.956 54.840 -0.017 0.000 0.807 7 L CB -0.324 41.734 42.059 -0.001 0.000 0.927 7 L HN 0.133 nan 8.230 nan 0.000 0.447 8 E N -0.125 120.047 120.200 -0.046 0.000 2.140 8 E HA -0.154 4.196 4.350 0.000 0.000 0.191 8 E C 2.062 178.594 176.600 -0.113 0.000 0.973 8 E CA 0.797 57.144 56.400 -0.089 0.000 0.829 8 E CB 0.042 29.678 29.700 -0.107 0.000 0.781 8 E HN 0.704 nan 8.360 nan 0.000 0.466 9 Q N 1.328 121.076 119.800 -0.088 0.000 2.137 9 Q HA -0.122 4.218 4.340 0.000 0.000 0.198 9 Q C 1.340 177.284 176.000 -0.092 0.000 0.960 9 Q CA 1.203 56.948 55.803 -0.096 0.000 0.847 9 Q CB -0.474 28.224 28.738 -0.066 0.000 0.915 9 Q HN 0.206 nan 8.270 nan 0.000 0.448 10 E N 0.603 120.763 120.200 -0.066 0.000 2.301 10 E HA -0.039 4.311 4.350 0.000 0.000 0.195 10 E C 0.532 177.098 176.600 -0.056 0.000 1.171 10 E CA -0.034 56.333 56.400 -0.054 0.000 1.142 10 E CB 0.261 29.941 29.700 -0.035 0.000 1.218 10 E HN 0.424 nan 8.360 nan 0.000 0.448 11 Q N 0.637 120.387 119.800 -0.083 0.000 1.956 11 Q HA 0.259 4.599 4.340 0.000 0.000 0.217 11 Q C -1.103 174.820 176.000 -0.127 0.000 0.835 11 Q CA -0.109 55.649 55.803 -0.075 0.000 0.974 11 Q CB 0.584 29.294 28.738 -0.048 0.000 1.258 11 Q HN 0.317 nan 8.270 nan 0.000 0.406 12 M N 1.820 121.300 119.600 -0.200 0.000 2.535 12 M HA 0.420 4.900 4.480 0.000 0.000 0.314 12 M C -1.003 175.133 176.300 -0.274 0.000 1.153 12 M CA -0.717 54.345 55.300 -0.397 0.000 0.924 12 M CB 2.017 34.247 32.600 -0.617 0.000 1.710 12 M HN -0.058 nan 8.290 nan 0.000 0.451 13 K N 2.719 122.984 120.400 -0.224 0.000 2.284 13 K HA 0.246 4.566 4.320 0.000 0.000 0.287 13 K C -0.501 176.066 176.600 -0.055 0.000 1.081 13 K CA -0.343 55.904 56.287 -0.067 0.000 0.910 13 K CB 0.726 33.239 32.500 0.022 0.000 1.088 13 K HN 0.734 nan 8.250 nan 0.000 0.478 14 Q N 1.948 121.712 119.800 -0.060 0.000 2.282 14 Q HA -0.053 4.287 4.340 0.000 0.000 0.205 14 Q C -0.130 175.855 176.000 -0.024 0.000 0.915 14 Q CA 0.498 56.276 55.803 -0.042 0.000 0.949 14 Q CB -0.006 28.704 28.738 -0.048 0.000 1.035 14 Q HN 0.795 nan 8.270 nan 0.000 0.484 15 D N -1.112 119.276 120.400 -0.020 0.000 2.354 15 D HA -0.050 4.590 4.640 0.000 0.000 0.209 15 D C 0.646 176.926 176.300 -0.035 0.000 1.015 15 D CA -0.162 53.823 54.000 -0.026 0.000 0.867 15 D CB 0.089 40.872 40.800 -0.029 0.000 0.933 15 D HN 0.039 nan 8.370 nan 0.000 0.520 16 V N -0.231 119.666 119.914 -0.028 0.000 2.475 16 V HA 0.228 4.348 4.120 0.000 0.000 0.292 16 V C -1.570 174.463 176.094 -0.101 0.000 1.003 16 V CA -1.418 60.838 62.300 -0.074 0.000 1.120 16 V CB -0.562 31.228 31.823 -0.055 0.000 0.937 16 V HN 0.085 nan 8.190 nan 0.000 0.476 17 P HA 0.233 nan 4.420 nan 0.000 0.279 17 P C 0.267 177.505 177.300 -0.104 0.000 1.282 17 P CA -0.341 62.710 63.100 -0.083 0.000 0.788 17 P CB 0.847 32.520 31.700 -0.045 0.000 1.139 18 S N -0.922 114.768 115.700 -0.016 0.000 2.569 18 S HA 0.199 4.669 4.470 0.000 0.000 0.274 18 S C -0.330 174.378 174.600 0.181 0.000 1.353 18 S CA -0.033 58.192 58.200 0.041 0.000 1.023 18 S CB -0.615 62.615 63.200 0.050 0.000 0.876 18 S HN 0.387 nan 8.310 nan 0.000 0.540 19 F N 0.959 120.864 119.950 -0.075 0.000 3.012 19 F HA 0.754 5.281 4.527 0.000 0.000 0.346 19 F C -0.151 175.600 175.800 -0.082 0.000 1.239 19 F CA -1.463 56.467 58.000 -0.117 0.000 1.028 19 F CB 1.611 40.506 39.000 -0.176 0.000 1.497 19 F HN 0.617 nan 8.300 nan 0.000 0.521 20 R N 0.844 121.307 120.500 -0.062 0.000 5.084 20 R HA 0.087 4.427 4.340 0.000 0.000 0.244 20 R C -2.852 173.327 176.300 -0.201 0.000 0.947 20 R CA -0.704 55.342 56.100 -0.090 0.000 1.334 20 R CB 0.535 30.800 30.300 -0.058 0.000 1.209 20 R HN 0.106 nan 8.270 nan 0.000 0.675 21 P HA 0.107 nan 4.420 nan 0.000 0.269 21 P C 0.221 177.461 177.300 -0.101 0.000 1.376 21 P CA 1.119 64.148 63.100 -0.118 0.000 0.775 21 P CB 0.212 31.880 31.700 -0.054 0.000 1.345 22 G N -1.198 107.532 108.800 -0.116 0.000 2.663 22 G HA2 0.034 3.994 3.960 0.000 0.000 0.200 22 G HA3 0.034 3.994 3.960 0.000 0.000 0.200 22 G C 0.136 174.974 174.900 -0.104 0.000 1.114 22 G CA -0.110 44.942 45.100 -0.080 0.000 0.861 22 G HN 0.147 nan 8.290 nan 0.000 0.702 23 D N 0.687 120.995 120.400 -0.154 0.000 2.319 23 D HA 0.216 4.856 4.640 0.000 0.000 0.235 23 D C 1.312 177.522 176.300 -0.150 0.000 1.304 23 D CA 0.581 54.489 54.000 -0.153 0.000 0.894 23 D CB 0.753 41.427 40.800 -0.211 0.000 1.183 23 D HN 0.023 nan 8.370 nan 0.000 0.472 24 T N -1.142 113.351 114.554 -0.102 0.000 3.044 24 T HA 0.194 4.544 4.350 0.000 0.000 0.237 24 T C 0.514 175.185 174.700 -0.049 0.000 1.001 24 T CA 0.703 62.767 62.100 -0.060 0.000 1.160 24 T CB -0.139 68.716 68.868 -0.023 0.000 0.889 24 T HN 0.617 nan 8.240 nan 0.000 0.442 25 V N 0.741 120.636 119.914 -0.032 0.000 3.786 25 V HA -0.207 3.913 4.120 0.000 0.000 0.539 25 V C -0.668 175.470 176.094 0.074 0.000 0.682 25 V CA 0.015 62.330 62.300 0.025 0.000 2.102 25 V CB -0.250 31.581 31.823 0.013 0.000 2.498 25 V HN 0.690 nan 8.190 nan 0.000 0.520 26 E N 2.324 122.577 120.200 0.088 0.000 2.731 26 E HA 0.602 4.952 4.350 0.000 0.000 0.248 26 E C -0.583 176.061 176.600 0.074 0.000 1.084 26 E CA -0.668 55.792 56.400 0.099 0.000 0.776 26 E CB 1.621 31.359 29.700 0.062 0.000 1.404 26 E HN 1.007 nan 8.360 nan 0.000 0.395 27 V N 3.893 123.851 119.914 0.073 0.000 2.655 27 V HA 0.092 4.212 4.120 0.000 0.000 0.300 27 V C 0.146 176.196 176.094 -0.074 0.000 1.044 27 V CA 0.364 62.588 62.300 -0.128 0.000 1.095 27 V CB 0.867 32.296 31.823 -0.656 0.000 0.952 27 V HN 0.510 nan 8.190 nan 0.000 0.485 28 K N 4.379 124.695 120.400 -0.140 0.000 2.507 28 K HA 0.605 4.925 4.320 0.000 0.000 0.253 28 K C -0.858 175.626 176.600 -0.193 0.000 0.969 28 K CA -0.504 55.725 56.287 -0.096 0.000 0.908 28 K CB 1.957 34.410 32.500 -0.079 0.000 1.127 28 K HN 0.589 nan 8.250 nan 0.000 0.437 29 V N -1.236 118.609 119.914 -0.115 0.000 2.919 29 V HA 0.572 4.692 4.120 0.000 0.000 0.316 29 V C -0.289 175.802 176.094 -0.005 0.000 1.077 29 V CA -1.085 61.125 62.300 -0.149 0.000 0.977 29 V CB 1.249 33.052 31.823 -0.033 0.000 1.039 29 V HN 0.585 nan 8.190 nan 0.000 0.441 30 W N 1.531 122.849 121.300 0.030 0.000 2.137 30 W HA 0.484 5.144 4.660 -0.000 0.000 0.344 30 W C 1.138 177.684 176.519 0.045 0.000 1.286 30 W CA 0.104 57.468 57.345 0.032 0.000 1.240 30 W CB 1.437 30.909 29.460 0.020 0.000 1.141 30 W HN 0.576 nan 8.180 nan 0.000 0.579 31 V N 2.675 122.759 119.914 0.284 0.000 3.359 31 V HA -0.034 4.086 4.120 0.000 0.000 0.245 31 V C 1.402 177.567 176.094 0.119 0.000 1.247 31 V CA 1.288 63.692 62.300 0.174 0.000 1.145 31 V CB -0.005 31.901 31.823 0.138 0.000 0.906 31 V HN 0.543 nan 8.190 nan 0.000 0.464 32 V N -0.329 119.640 119.914 0.091 0.000 0.497 32 V HA -0.405 3.715 4.120 0.000 0.000 0.072 32 V C 1.131 177.239 176.094 0.023 0.000 2.746 32 V CA 2.663 64.978 62.300 0.025 0.000 3.772 32 V CB -1.301 30.533 31.823 0.017 0.000 1.136 32 V HN 0.929 nan 8.190 nan 0.000 1.139 33 E N -1.180 119.045 120.200 0.043 0.000 3.500 33 E HA -0.299 4.051 4.350 0.000 0.000 0.337 33 E C 1.114 177.726 176.600 0.020 0.000 1.533 33 E CA 2.766 59.187 56.400 0.034 0.000 1.949 33 E CB -1.603 28.116 29.700 0.032 0.000 1.853 33 E HN 0.941 nan 8.360 nan 0.000 0.459 34 G N -1.917 106.892 108.800 0.014 0.000 2.473 34 G HA2 0.089 4.049 3.960 0.000 0.000 0.212 34 G HA3 0.089 4.049 3.960 0.000 0.000 0.212 34 G C 0.616 175.516 174.900 -0.000 0.000 1.211 34 G CA 0.846 45.950 45.100 0.007 0.000 0.813 34 G HN 0.291 nan 8.290 nan 0.000 0.541 35 S N 0.479 116.178 115.700 -0.003 0.000 2.665 35 S HA 0.439 4.909 4.470 0.000 0.000 0.235 35 S C -0.393 174.198 174.600 -0.015 0.000 1.084 35 S CA -0.488 57.705 58.200 -0.011 0.000 1.151 35 S CB 0.679 63.873 63.200 -0.010 0.000 1.151 35 S HN 0.127 nan 8.310 nan 0.000 0.461 36 K N 1.445 121.837 120.400 -0.014 0.000 2.283 36 K HA 0.478 4.798 4.320 0.000 0.000 0.257 36 K C -0.034 176.547 176.600 -0.031 0.000 1.066 36 K CA -0.710 55.568 56.287 -0.015 0.000 0.891 36 K CB 1.088 33.592 32.500 0.006 0.000 1.438 36 K HN 0.157 nan 8.250 nan 0.000 0.464 37 K N 0.236 120.619 120.400 -0.028 0.000 2.536 37 K HA 0.310 4.630 4.320 0.000 0.000 0.203 37 K C -0.067 176.570 176.600 0.063 0.000 1.063 37 K CA -0.452 55.797 56.287 -0.063 0.000 1.063 37 K CB 0.631 33.037 32.500 -0.157 0.000 0.843 37 K HN 0.250 nan 8.250 nan 0.000 0.521 38 R N 1.080 121.629 120.500 0.082 0.000 2.547 38 R HA -0.059 4.281 4.340 0.000 0.000 0.269 38 R C -0.541 175.883 176.300 0.207 0.000 0.968 38 R CA 0.158 56.331 56.100 0.122 0.000 1.101 38 R CB 0.052 30.405 30.300 0.088 0.000 0.898 38 R HN 0.057 nan 8.270 nan 0.000 0.416 39 L N 3.084 124.424 121.223 0.194 0.000 2.280 39 L HA 0.213 4.553 4.340 0.000 0.000 0.287 39 L C 0.330 177.270 176.870 0.116 0.000 1.023 39 L CA 0.289 55.241 54.840 0.186 0.000 0.819 39 L CB 1.439 43.583 42.059 0.141 0.000 1.212 39 L HN 0.411 nan 8.230 nan 0.000 0.420 40 Q N 1.947 121.821 119.800 0.124 0.000 2.267 40 Q HA 0.677 5.017 4.340 0.000 0.000 0.255 40 Q C -0.240 175.837 176.000 0.128 0.000 0.923 40 Q CA -0.467 55.412 55.803 0.126 0.000 0.925 40 Q CB 1.913 30.752 28.738 0.167 0.000 1.195 40 Q HN 0.783 nan 8.270 nan 0.000 0.417 41 A N 2.433 125.320 122.820 0.111 0.000 2.242 41 A HA 0.663 4.983 4.320 0.000 0.000 0.304 41 A C -1.061 176.655 177.584 0.220 0.000 1.100 41 A CA -0.237 51.871 52.037 0.119 0.000 0.860 41 A CB 0.648 19.684 19.000 0.060 0.000 1.168 41 A HN 0.691 nan 8.150 nan 0.000 0.503 42 F N -0.228 119.767 119.950 0.076 0.000 3.361 42 F HA 0.246 4.773 4.527 0.000 0.000 0.390 42 F C 0.146 176.019 175.800 0.122 0.000 1.251 42 F CA -0.293 57.792 58.000 0.141 0.000 1.260 42 F CB 1.397 40.582 39.000 0.309 0.000 1.847 42 F HN 0.566 nan 8.300 nan 0.000 0.673 43 E N 3.131 123.385 120.200 0.091 0.000 2.614 43 E HA 0.169 4.519 4.350 0.000 0.000 0.321 43 E C 0.776 177.460 176.600 0.141 0.000 1.354 43 E CA 0.025 56.481 56.400 0.092 0.000 1.469 43 E CB 0.077 29.781 29.700 0.007 0.000 1.197 43 E HN 0.738 nan 8.360 nan 0.000 0.497 44 G N -0.379 108.623 108.800 0.336 0.000 2.516 44 G HA2 0.322 4.282 3.960 0.000 0.000 0.276 44 G HA3 0.322 4.282 3.960 0.000 0.000 0.276 44 G C -0.402 174.582 174.900 0.140 0.000 1.390 44 G CA -0.362 44.931 45.100 0.322 0.000 1.050 44 G HN 0.162 nan 8.290 nan 0.000 0.519 45 V N 0.228 120.196 119.914 0.089 0.000 2.509 45 V HA 0.181 4.301 4.120 0.000 0.000 0.289 45 V C -0.020 176.047 176.094 -0.046 0.000 1.026 45 V CA -0.661 61.636 62.300 -0.004 0.000 0.872 45 V CB 1.469 33.284 31.823 -0.014 0.000 1.017 45 V HN 0.571 nan 8.190 nan 0.000 0.436 46 V N 6.595 126.423 119.914 -0.143 0.000 2.539 46 V HA 0.001 4.121 4.120 0.000 0.000 0.300 46 V C 1.288 177.311 176.094 -0.119 0.000 1.019 46 V CA 1.238 63.414 62.300 -0.206 0.000 1.160 46 V CB -0.132 31.394 31.823 -0.494 0.000 0.901 46 V HN 0.891 nan 8.190 nan 0.000 0.481 47 I N 1.654 122.198 120.570 -0.043 0.000 4.433 47 I HA 0.637 4.807 4.170 0.000 0.000 0.322 47 I C 0.900 177.047 176.117 0.050 0.000 1.284 47 I CA 0.294 61.597 61.300 0.006 0.000 1.269 47 I CB 0.437 38.468 38.000 0.051 0.000 1.219 47 I HN 0.540 nan 8.210 nan 0.000 0.436 48 A N 1.489 124.358 122.820 0.081 0.000 2.414 48 A HA 0.903 5.223 4.320 0.000 0.000 0.278 48 A C -0.924 176.709 177.584 0.083 0.000 1.228 48 A CA -0.674 51.429 52.037 0.109 0.000 0.857 48 A CB 2.126 21.260 19.000 0.223 0.000 1.389 48 A HN 0.280 nan 8.150 nan 0.000 0.452 49 I N -1.245 119.394 120.570 0.115 0.000 2.882 49 I HA 0.308 4.478 4.170 0.000 0.000 0.298 49 I C 0.824 177.049 176.117 0.179 0.000 1.462 49 I CA -0.913 60.482 61.300 0.159 0.000 1.000 49 I CB 1.894 39.960 38.000 0.111 0.000 1.340 49 I HN 1.033 nan 8.210 nan 0.000 0.462 50 R N 3.586 124.231 120.500 0.242 0.000 1.536 50 R HA 0.115 4.455 4.340 0.000 0.000 0.105 50 R C -0.116 176.262 176.300 0.130 0.000 0.562 50 R CA 0.830 57.042 56.100 0.187 0.000 1.837 50 R CB -0.517 29.902 30.300 0.197 0.000 0.508 50 R HN 0.681 nan 8.270 nan 0.000 0.728 51 N N 0.461 119.231 118.700 0.116 0.000 2.791 51 N HA -0.097 4.643 4.740 0.000 0.000 0.250 51 N C -1.126 174.438 175.510 0.090 0.000 1.082 51 N CA 0.726 53.832 53.050 0.093 0.000 0.680 51 N CB -0.459 38.075 38.487 0.080 0.000 0.918 51 N HN 0.466 nan 8.380 nan 0.000 0.555 52 R N -0.390 120.171 120.500 0.101 0.000 2.522 52 R HA 0.404 4.744 4.340 0.000 0.000 0.314 52 R C 1.208 177.566 176.300 0.098 0.000 1.178 52 R CA 0.234 56.405 56.100 0.117 0.000 1.294 52 R CB 0.000 30.393 30.300 0.155 0.000 1.345 52 R HN 0.487 nan 8.270 nan 0.000 0.710 53 G N 1.208 110.047 108.800 0.065 0.000 2.582 53 G HA2 -0.420 3.540 3.960 0.000 0.000 0.288 53 G HA3 -0.420 3.540 3.960 0.000 0.000 0.288 53 G C 0.952 175.870 174.900 0.030 0.000 1.247 53 G CA 0.355 45.461 45.100 0.010 0.000 0.972 53 G HN 0.348 nan 8.290 nan 0.000 0.557 54 L N 1.511 122.644 121.223 -0.150 0.000 2.051 54 L HA -0.024 4.316 4.340 0.000 0.000 0.214 54 L C 1.734 178.628 176.870 0.040 0.000 1.076 54 L CA 2.598 57.403 54.840 -0.059 0.000 0.758 54 L CB -1.090 40.783 42.059 -0.310 0.000 0.890 54 L HN 0.653 nan 8.230 nan 0.000 0.433 55 H N 0.841 119.985 119.070 0.124 0.000 2.955 55 H HA 0.468 5.024 4.556 0.000 0.000 0.290 55 H C -0.083 175.266 175.328 0.036 0.000 1.047 55 H CA 0.156 56.240 56.048 0.060 0.000 1.484 55 H CB 0.180 29.967 29.762 0.042 0.000 1.501 55 H HN 0.257 nan 8.280 nan 0.000 0.521 56 S N 1.013 116.749 115.700 0.059 0.000 2.550 56 S HA 0.743 5.213 4.470 0.000 0.000 0.270 56 S C -0.642 173.945 174.600 -0.022 0.000 1.145 56 S CA -0.610 57.589 58.200 -0.000 0.000 0.852 56 S CB 2.569 65.677 63.200 -0.154 0.000 1.119 56 S HN 0.885 nan 8.310 nan 0.000 0.465 57 A N 0.782 123.657 122.820 0.091 0.000 2.527 57 A HA 0.943 5.263 4.320 0.000 0.000 0.293 57 A C -0.781 177.094 177.584 0.485 0.000 1.117 57 A CA -0.659 51.447 52.037 0.116 0.000 0.723 57 A CB 0.790 19.844 19.000 0.090 0.000 1.313 57 A HN 0.769 nan 8.150 nan 0.000 0.411 58 F N -0.146 119.891 119.950 0.145 0.000 2.423 58 F HA 0.194 4.721 4.527 0.000 0.000 0.269 58 F C 0.299 176.143 175.800 0.074 0.000 0.880 58 F CA 0.490 58.620 58.000 0.216 0.000 1.134 58 F CB 0.302 39.576 39.000 0.456 0.000 1.143 58 F HN 0.542 nan 8.300 nan 0.000 0.802 59 T N 1.905 116.562 114.554 0.173 0.000 0.957 59 T HA -0.021 4.329 4.350 0.000 0.000 0.730 59 T C -0.871 173.848 174.700 0.033 0.000 0.983 59 T CA 0.059 62.164 62.100 0.008 0.000 3.858 59 T CB -1.480 67.416 68.868 0.048 0.000 2.186 59 T HN 0.384 nan 8.240 nan 0.000 0.390 60 V N 1.072 120.978 119.914 -0.014 0.000 2.623 60 V HA 0.792 4.912 4.120 0.000 0.000 0.304 60 V C -0.005 176.149 176.094 0.099 0.000 1.054 60 V CA -1.336 61.003 62.300 0.066 0.000 0.882 60 V CB 2.207 34.138 31.823 0.180 0.000 1.002 60 V HN 0.688 nan 8.190 nan 0.000 0.424 61 R N 3.063 123.603 120.500 0.066 0.000 2.438 61 R HA 0.428 4.768 4.340 0.000 0.000 0.287 61 R C 0.347 176.707 176.300 0.099 0.000 1.077 61 R CA -0.055 56.082 56.100 0.062 0.000 1.034 61 R CB 1.526 31.829 30.300 0.005 0.000 0.993 61 R HN 0.981 nan 8.270 nan 0.000 0.459 62 K N 1.722 122.180 120.400 0.096 0.000 2.412 62 K HA 0.198 4.518 4.320 0.000 0.000 0.201 62 K C -0.205 176.389 176.600 -0.010 0.000 1.275 62 K CA 0.019 56.332 56.287 0.043 0.000 0.910 62 K CB 0.585 33.077 32.500 -0.013 0.000 1.346 62 K HN 0.576 nan 8.250 nan 0.000 0.490 63 I N 1.977 122.542 120.570 -0.008 0.000 7.084 63 I HA -0.278 3.892 4.170 0.000 0.000 0.126 63 I C 0.084 176.178 176.117 -0.038 0.000 1.834 63 I CA -0.349 60.939 61.300 -0.019 0.000 2.040 63 I CB -1.307 36.682 38.000 -0.018 0.000 3.591 63 I HN 0.177 nan 8.210 nan 0.000 0.170 64 S N 2.641 118.314 115.700 -0.046 0.000 2.371 64 S HA 0.097 4.567 4.470 0.000 0.000 0.159 64 S C 1.006 175.583 174.600 -0.039 0.000 1.281 64 S CA 0.631 58.795 58.200 -0.059 0.000 2.161 64 S CB 0.041 63.198 63.200 -0.073 0.000 0.406 64 S HN 0.750 nan 8.310 nan 0.000 0.374 65 N N 1.496 120.176 118.700 -0.032 0.000 2.747 65 N HA 0.284 5.024 4.740 0.000 0.000 0.252 65 N C 0.663 176.163 175.510 -0.017 0.000 1.352 65 N CA 0.635 53.671 53.050 -0.023 0.000 0.960 65 N CB -0.487 37.989 38.487 -0.018 0.000 1.303 65 N HN 0.698 nan 8.380 nan 0.000 0.518 66 G N -1.020 107.769 108.800 -0.017 0.000 2.217 66 G HA2 -0.253 3.707 3.960 0.000 0.000 0.246 66 G HA3 -0.253 3.707 3.960 0.000 0.000 0.246 66 G C -0.240 174.652 174.900 -0.012 0.000 0.990 66 G CA -0.323 44.769 45.100 -0.013 0.000 0.627 66 G HN 0.355 nan 8.290 nan 0.000 0.522 67 E N 0.841 121.034 120.200 -0.012 0.000 2.171 67 E HA 0.536 4.886 4.350 0.000 0.000 0.271 67 E C 0.615 177.211 176.600 -0.007 0.000 0.916 67 E CA -0.002 56.393 56.400 -0.009 0.000 0.774 67 E CB 1.462 31.158 29.700 -0.006 0.000 1.128 67 E HN 0.451 nan 8.360 nan 0.000 0.403 68 G N 1.166 109.962 108.800 -0.006 0.000 2.442 68 G HA2 0.402 4.362 3.960 0.000 0.000 0.249 68 G HA3 0.402 4.362 3.960 0.000 0.000 0.249 68 G C 0.030 174.936 174.900 0.011 0.000 1.263 68 G CA -0.291 44.808 45.100 -0.002 0.000 0.846 68 G HN 0.264 nan 8.290 nan 0.000 0.555 69 V N -0.325 119.611 119.914 0.036 0.000 2.876 69 V HA 0.836 4.956 4.120 0.000 0.000 0.312 69 V C -0.706 175.442 176.094 0.090 0.000 1.085 69 V CA -1.215 61.129 62.300 0.073 0.000 0.945 69 V CB 2.177 34.081 31.823 0.136 0.000 1.017 69 V HN 0.748 nan 8.190 nan 0.000 0.428 70 E N 1.583 121.805 120.200 0.036 0.000 2.275 70 E HA 0.612 4.962 4.350 0.000 0.000 0.270 70 E C -1.292 175.205 176.600 -0.172 0.000 0.882 70 E CA -0.809 55.566 56.400 -0.040 0.000 0.758 70 E CB 2.878 32.535 29.700 -0.070 0.000 1.195 70 E HN 0.759 nan 8.360 nan 0.000 0.419 71 R N 2.299 122.570 120.500 -0.381 0.000 2.476 71 R HA 0.333 4.673 4.340 0.000 0.000 0.305 71 R C -1.110 174.729 176.300 -0.768 0.000 0.965 71 R CA -0.542 55.115 56.100 -0.737 0.000 0.867 71 R CB 1.215 30.646 30.300 -1.448 0.000 1.176 71 R HN 0.280 nan 8.270 nan 0.000 0.447 72 V N 4.184 123.787 119.914 -0.519 0.000 2.222 72 V HA 0.321 4.441 4.120 0.000 0.000 0.253 72 V C -0.191 175.703 176.094 -0.333 0.000 1.210 72 V CA -0.734 61.374 62.300 -0.319 0.000 1.079 72 V CB -0.820 30.906 31.823 -0.162 0.000 1.265 72 V HN 0.500 nan 8.190 nan 0.000 0.494 73 F N 2.198 122.025 119.950 -0.205 0.000 2.572 73 F HA 0.249 4.776 4.527 0.000 0.000 0.370 73 F C 1.351 176.857 175.800 -0.489 0.000 1.103 73 F CA -0.014 57.739 58.000 -0.412 0.000 1.286 73 F CB 0.520 39.119 39.000 -0.668 0.000 1.105 73 F HN 0.400 nan 8.300 nan 0.000 0.583 74 Q N 3.275 122.968 119.800 -0.179 0.000 2.894 74 Q HA 0.090 4.430 4.340 0.000 0.000 0.358 74 Q C 1.342 177.160 176.000 -0.304 0.000 1.155 74 Q CA 0.100 55.791 55.803 -0.186 0.000 0.960 74 Q CB -0.494 28.199 28.738 -0.075 0.000 1.428 74 Q HN 0.929 nan 8.270 nan 0.000 0.437 75 T N 0.251 114.441 114.554 -0.608 0.000 2.005 75 T HA -0.280 4.070 4.350 0.000 0.000 0.144 75 T C 0.785 175.257 174.700 -0.381 0.000 1.765 75 T CA 2.289 63.987 62.100 -0.670 0.000 0.863 75 T CB -0.847 67.630 68.868 -0.652 0.000 0.768 75 T HN 0.598 nan 8.240 nan 0.000 0.434 76 H N 2.008 121.002 119.070 -0.127 0.000 3.792 76 H HA 0.585 5.141 4.556 0.000 0.000 0.216 76 H C 0.387 175.670 175.328 -0.074 0.000 1.525 76 H CA 0.141 56.134 56.048 -0.091 0.000 1.309 76 H CB -0.668 29.051 29.762 -0.070 0.000 1.540 76 H HN 0.283 nan 8.280 nan 0.000 0.711 77 S N 0.796 116.481 115.700 -0.024 0.000 2.473 77 S HA 0.298 4.768 4.470 0.000 0.000 0.307 77 S C -1.643 172.939 174.600 -0.030 0.000 1.094 77 S CA -1.638 56.554 58.200 -0.013 0.000 1.070 77 S CB 1.657 64.837 63.200 -0.033 0.000 1.019 77 S HN -0.006 nan 8.310 nan 0.000 0.480 78 P HA -0.177 nan 4.420 nan 0.000 0.216 78 P C 1.708 178.986 177.300 -0.037 0.000 1.157 78 P CA 1.745 64.884 63.100 0.065 0.000 0.880 78 P CB -0.221 31.600 31.700 0.201 0.000 0.791 79 V N -2.679 117.276 119.914 0.068 0.000 2.546 79 V HA -0.206 3.914 4.120 0.000 0.000 0.254 79 V C 2.090 178.050 176.094 -0.224 0.000 1.076 79 V CA 1.940 64.272 62.300 0.055 0.000 1.087 79 V CB -1.729 30.169 31.823 0.125 0.000 0.674 79 V HN 0.001 nan 8.190 nan 0.000 0.470 80 V N 0.564 120.335 119.914 -0.237 0.000 2.427 80 V HA -0.149 3.971 4.120 0.000 0.000 0.248 80 V C 1.779 177.621 176.094 -0.420 0.000 1.051 80 V CA 2.390 64.499 62.300 -0.319 0.000 1.048 80 V CB -0.615 31.028 31.823 -0.301 0.000 0.666 80 V HN 1.013 nan 8.190 nan 0.000 0.456 81 D N 0.066 120.162 120.400 -0.506 0.000 3.899 81 D HA -0.245 4.395 4.640 0.000 0.000 0.146 81 D C 0.649 176.754 176.300 -0.325 0.000 0.820 81 D CA 2.060 55.721 54.000 -0.565 0.000 1.056 81 D CB -1.132 39.097 40.800 -0.952 0.000 0.474 81 D HN 0.734 nan 8.370 nan 0.000 0.457 82 S N 0.173 115.698 115.700 -0.291 0.000 2.632 82 S HA 0.523 4.993 4.470 0.000 0.000 0.267 82 S C 0.232 174.738 174.600 -0.156 0.000 1.276 82 S CA -0.418 57.678 58.200 -0.173 0.000 0.998 82 S CB 1.887 65.011 63.200 -0.126 0.000 0.953 82 S HN 0.781 nan 8.310 nan 0.000 0.547 83 I N 1.486 122.000 120.570 -0.092 0.000 2.608 83 I HA 0.274 4.444 4.170 0.000 0.000 0.280 83 I C 0.051 176.167 176.117 -0.002 0.000 1.186 83 I CA -0.070 61.201 61.300 -0.048 0.000 1.081 83 I CB 1.223 39.215 38.000 -0.013 0.000 1.272 83 I HN 0.890 nan 8.210 nan 0.000 0.460 84 S N 4.275 119.985 115.700 0.017 0.000 2.629 84 S HA 0.296 4.766 4.470 0.000 0.000 0.250 84 S C 0.619 175.265 174.600 0.076 0.000 1.318 84 S CA 0.933 59.153 58.200 0.034 0.000 0.970 84 S CB 1.193 64.411 63.200 0.031 0.000 0.996 84 S HN 0.748 nan 8.310 nan 0.000 0.563 85 V N -0.698 119.254 119.914 0.063 0.000 3.213 85 V HA 0.267 4.387 4.120 0.000 0.000 0.260 85 V C 0.744 176.856 176.094 0.031 0.000 1.663 85 V CA 1.101 63.446 62.300 0.074 0.000 1.026 85 V CB -0.608 31.258 31.823 0.071 0.000 0.874 85 V HN 0.970 nan 8.190 nan 0.000 0.410 86 K N 1.487 121.902 120.400 0.025 0.000 2.331 86 K HA -0.290 4.030 4.320 0.000 0.000 0.159 86 K C 0.613 177.215 176.600 0.004 0.000 0.830 86 K CA 2.550 58.844 56.287 0.013 0.000 0.383 86 K CB -0.925 31.582 32.500 0.012 0.000 0.742 86 K HN 0.689 nan 8.250 nan 0.000 0.782 87 R N 1.243 121.740 120.500 -0.006 0.000 2.621 87 R HA 0.430 4.770 4.340 0.000 0.000 0.292 87 R C -0.824 175.461 176.300 -0.025 0.000 0.969 87 R CA -0.751 55.342 56.100 -0.011 0.000 0.887 87 R CB 1.149 31.443 30.300 -0.009 0.000 1.180 87 R HN 0.530 nan 8.270 nan 0.000 0.450 88 R N 1.831 122.318 120.500 -0.022 0.000 2.643 88 R HA 0.751 5.091 4.340 0.000 0.000 0.272 88 R C -0.472 175.813 176.300 -0.024 0.000 0.995 88 R CA -0.841 55.239 56.100 -0.032 0.000 1.032 88 R CB 1.850 32.136 30.300 -0.023 0.000 1.126 88 R HN 0.666 nan 8.270 nan 0.000 0.505 89 G N -0.315 108.469 108.800 -0.027 0.000 2.870 89 G HA2 0.541 4.501 3.960 0.000 0.000 0.299 89 G HA3 0.541 4.501 3.960 0.000 0.000 0.299 89 G C -1.455 173.440 174.900 -0.009 0.000 1.324 89 G CA -0.790 44.301 45.100 -0.015 0.000 0.808 89 G HN 0.721 nan 8.290 nan 0.000 0.535 90 A N -0.308 122.513 122.820 0.001 0.000 2.451 90 A HA 0.531 4.851 4.320 0.000 0.000 0.266 90 A C 1.196 178.791 177.584 0.018 0.000 1.119 90 A CA 0.343 52.385 52.037 0.008 0.000 0.786 90 A CB 0.076 19.083 19.000 0.012 0.000 1.061 90 A HN 1.641 nan 8.150 nan 0.000 0.503 91 V N 1.642 121.563 119.914 0.012 0.000 2.943 91 V HA 0.446 4.566 4.120 0.000 0.000 0.211 91 V C 1.305 177.414 176.094 0.025 0.000 1.187 91 V CA 0.456 62.769 62.300 0.021 0.000 1.278 91 V CB -1.329 30.496 31.823 0.002 0.000 1.008 91 V HN 1.100 nan 8.190 nan 0.000 0.509 92 R N 0.074 120.576 120.500 0.004 0.000 3.527 92 R HA -0.159 4.181 4.340 0.000 0.000 0.288 92 R C -0.571 175.719 176.300 -0.017 0.000 1.146 92 R CA 0.924 57.017 56.100 -0.012 0.000 0.778 92 R CB -1.272 29.015 30.300 -0.021 0.000 1.289 92 R HN 0.792 nan 8.270 nan 0.000 0.454 93 K N -2.156 118.243 120.400 -0.002 0.000 2.622 93 K HA 0.413 4.733 4.320 0.000 0.000 0.263 93 K C -0.203 176.391 176.600 -0.010 0.000 0.947 93 K CA 0.259 56.544 56.287 -0.002 0.000 0.885 93 K CB 1.031 33.567 32.500 0.061 0.000 1.362 93 K HN 0.071 nan 8.250 nan 0.000 0.413 94 A N 2.072 124.867 122.820 -0.041 0.000 2.030 94 A HA 0.199 4.519 4.320 0.000 0.000 0.215 94 A C 0.011 177.538 177.584 -0.094 0.000 1.164 94 A CA 0.989 52.995 52.037 -0.051 0.000 0.697 94 A CB 0.073 19.044 19.000 -0.049 0.000 0.827 94 A HN 0.297 nan 8.150 nan 0.000 0.457 95 K N 0.228 120.528 120.400 -0.166 0.000 2.579 95 K HA 0.491 4.811 4.320 0.000 0.000 0.225 95 K C -1.080 175.384 176.600 -0.227 0.000 0.992 95 K CA -0.183 55.883 56.287 -0.369 0.000 1.018 95 K CB 0.894 32.891 32.500 -0.839 0.000 1.249 95 K HN 0.070 nan 8.250 nan 0.000 0.489 96 L N 4.083 125.289 121.223 -0.028 0.000 2.650 96 L HA 0.130 4.470 4.340 0.000 0.000 0.239 96 L C 0.619 177.514 176.870 0.043 0.000 1.412 96 L CA 0.658 55.520 54.840 0.037 0.000 1.219 96 L CB -1.056 40.965 42.059 -0.063 0.000 1.534 96 L HN 0.745 nan 8.230 nan 0.000 0.430 97 Y N -0.988 119.319 120.300 0.012 0.000 2.263 97 Y HA -0.314 4.236 4.550 0.000 0.000 0.292 97 Y C 2.230 178.098 175.900 -0.054 0.000 1.130 97 Y CA 0.654 58.743 58.100 -0.019 0.000 1.179 97 Y CB -0.234 38.249 38.460 0.039 0.000 0.998 97 Y HN 0.540 nan 8.280 nan 0.000 0.532 98 Y N -0.727 119.666 120.300 0.156 0.000 2.193 98 Y HA -0.246 4.304 4.550 0.000 0.000 0.285 98 Y C 1.941 177.877 175.900 0.060 0.000 1.166 98 Y CA 0.679 58.828 58.100 0.082 0.000 1.181 98 Y CB -1.097 37.391 38.460 0.045 0.000 0.976 98 Y HN 0.040 nan 8.280 nan 0.000 0.520 99 L N 1.058 121.640 121.223 -1.069 0.000 2.721 99 L HA -0.044 4.296 4.340 0.000 0.000 0.241 99 L C 1.604 178.311 176.870 -0.272 0.000 1.168 99 L CA 0.990 55.387 54.840 -0.738 0.000 0.866 99 L CB -1.010 40.586 42.059 -0.773 0.000 0.996 99 L HN 0.348 nan 8.230 nan 0.000 0.451 100 R N 1.350 121.755 120.500 -0.158 0.000 0.606 100 R HA -0.091 4.249 4.340 0.000 0.000 0.045 100 R C 0.257 176.526 176.300 -0.052 0.000 0.455 100 R CA 0.290 56.343 56.100 -0.077 0.000 2.173 100 R CB -0.361 29.912 30.300 -0.045 0.000 0.492 100 R HN 0.185 nan 8.270 nan 0.000 0.806 101 E N 1.394 121.579 120.200 -0.026 0.000 2.786 101 E HA -0.141 4.209 4.350 0.000 0.000 0.229 101 E C -0.001 176.597 176.600 -0.003 0.000 1.181 101 E CA 0.657 57.050 56.400 -0.012 0.000 0.945 101 E CB -0.173 29.527 29.700 -0.001 0.000 1.004 101 E HN 0.300 nan 8.360 nan 0.000 0.515 102 R N 1.254 121.748 120.500 -0.011 0.000 3.062 102 R HA 0.168 4.508 4.340 0.000 0.000 0.161 102 R C -0.144 176.155 176.300 -0.002 0.000 0.778 102 R CA 0.798 56.897 56.100 -0.002 0.000 1.168 102 R CB -0.209 30.083 30.300 -0.013 0.000 1.618 102 R HN 0.587 nan 8.270 nan 0.000 0.566 103 T N -0.002 114.546 114.554 -0.010 0.000 0.541 103 T HA -0.140 4.210 4.350 0.000 0.000 0.774 103 T C 0.560 175.256 174.700 -0.006 0.000 0.992 103 T CA 0.422 62.517 62.100 -0.008 0.000 4.077 103 T CB -0.817 68.049 68.868 -0.004 0.000 2.303 103 T HN 0.522 nan 8.240 nan 0.000 0.398 104 G N 0.324 109.121 108.800 -0.005 0.000 2.818 104 G HA2 0.245 4.205 3.960 0.000 0.000 0.235 104 G HA3 0.245 4.205 3.960 0.000 0.000 0.235 104 G C 0.845 175.746 174.900 0.001 0.000 1.244 104 G CA 0.737 45.835 45.100 -0.003 0.000 0.853 104 G HN 1.080 nan 8.290 nan 0.000 0.596 105 K N -1.059 119.343 120.400 0.003 0.000 3.517 105 K HA -0.321 3.999 4.320 0.000 0.000 0.320 105 K C 2.054 178.662 176.600 0.014 0.000 0.769 105 K CA 2.436 58.727 56.287 0.007 0.000 1.397 105 K CB -1.764 30.740 32.500 0.007 0.000 1.376 105 K HN 0.933 nan 8.250 nan 0.000 0.456 106 A N 0.282 123.111 122.820 0.015 0.000 1.887 106 A HA 0.371 4.691 4.320 0.000 0.000 0.212 106 A C 2.164 179.764 177.584 0.026 0.000 1.198 106 A CA 1.648 53.701 52.037 0.027 0.000 0.628 106 A CB -0.329 18.688 19.000 0.027 0.000 0.847 106 A HN 0.439 nan 8.150 nan 0.000 0.449 107 A N 0.023 122.845 122.820 0.004 0.000 2.216 107 A HA 0.001 4.321 4.320 0.000 0.000 0.214 107 A C 1.171 178.752 177.584 -0.004 0.000 1.160 107 A CA -0.024 52.003 52.037 -0.016 0.000 0.725 107 A CB -0.504 18.478 19.000 -0.030 0.000 0.784 107 A HN 0.473 nan 8.150 nan 0.000 0.472 108 R N 0.742 121.247 120.500 0.009 0.000 2.816 108 R HA 0.063 4.403 4.340 0.000 0.000 0.344 108 R C -0.714 175.598 176.300 0.020 0.000 1.065 108 R CA 0.094 56.201 56.100 0.011 0.000 0.995 108 R CB -0.704 29.604 30.300 0.013 0.000 0.984 108 R HN 0.589 nan 8.270 nan 0.000 0.435 109 I N 0.253 120.830 120.570 0.012 0.000 2.301 109 I HA 0.256 4.426 4.170 0.000 0.000 0.292 109 I C -0.006 176.119 176.117 0.014 0.000 1.046 109 I CA -1.062 60.250 61.300 0.021 0.000 1.282 109 I CB 0.905 38.909 38.000 0.007 0.000 1.409 109 I HN -0.012 nan 8.210 nan 0.000 0.484 110 K N 4.426 124.838 120.400 0.019 0.000 2.561 110 K HA 0.000 4.320 4.320 0.000 0.000 0.280 110 K C 0.480 177.083 176.600 0.005 0.000 0.975 110 K CA 0.363 56.657 56.287 0.011 0.000 1.024 110 K CB 0.296 32.803 32.500 0.013 0.000 0.883 110 K HN 0.807 nan 8.250 nan 0.000 0.496 111 E N 1.781 121.982 120.200 0.001 0.000 2.569 111 E HA 0.011 4.361 4.350 0.000 0.000 0.258 111 E C 0.800 177.398 176.600 -0.002 0.000 1.390 111 E CA -0.029 56.370 56.400 -0.002 0.000 1.049 111 E CB 0.239 29.938 29.700 -0.002 0.000 1.009 111 E HN 0.455 nan 8.360 nan 0.000 0.580 112 R N 0.064 120.561 120.500 -0.004 0.000 2.036 112 R HA 0.203 4.543 4.340 0.000 0.000 0.216 112 R C -0.047 176.252 176.300 -0.002 0.000 1.241 112 R CA 0.873 56.971 56.100 -0.004 0.000 0.964 112 R CB -0.686 29.610 30.300 -0.005 0.000 0.828 112 R HN 0.743 nan 8.270 nan 0.000 0.468 113 L N 0.923 122.145 121.223 -0.001 0.000 2.883 113 L HA -0.225 4.115 4.340 0.000 0.000 0.559 113 L C -1.696 175.174 176.870 -0.000 0.000 1.001 113 L CA 0.689 55.529 54.840 -0.000 0.000 1.291 113 L CB -0.595 41.464 42.059 -0.000 0.000 1.557 113 L HN 0.761 nan 8.230 nan 0.000 0.761 114 N N 0.000 118.700 118.700 0.000 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.050 53.050 0.001 0.000 0.885 114 N CB 0.000 38.488 38.487 0.001 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667