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 1tfp_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAANVA VKVFKKAADG TWQDFATGKT TEFGEIHELT DATA SEQUENCE TEEQFVEGVY RVEFDTSSYW KGLGLSPFHE YADVVFTAND SGHRHYTIAA DATA SEQUENCE LLSPFSYSTT AVVS 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.686 174.990 -0.506 0.000 1.270 10 C CA 0.000 58.891 59.018 -0.212 0.000 1.963 10 C CB 0.000 27.659 27.740 -0.135 0.000 2.134 11 P HA 0.022 nan 4.420 nan 0.000 0.220 11 P C 0.045 177.059 177.300 -0.477 0.000 1.152 11 P CA 1.044 63.804 63.100 -0.566 0.000 0.812 11 P CB 0.435 32.061 31.700 -0.124 0.000 0.792 12 L N 0.009 120.915 121.223 -0.528 0.000 2.342 12 L HA 0.482 4.826 4.340 0.007 0.000 0.276 12 L C -0.611 176.114 176.870 -0.240 0.000 0.997 12 L CA -0.650 53.917 54.840 -0.454 0.000 0.838 12 L CB 1.041 42.656 42.059 -0.741 0.000 1.224 12 L HN -0.224 nan 8.230 nan 0.000 0.416 13 M N 3.991 123.504 119.600 -0.145 0.000 2.602 13 M HA 0.652 5.136 4.480 0.007 0.000 0.312 13 M C -1.140 175.133 176.300 -0.043 0.000 1.181 13 M CA -0.873 54.371 55.300 -0.093 0.000 0.910 13 M CB 2.499 35.054 32.600 -0.073 0.000 1.723 13 M HN 0.293 nan 8.290 nan 0.000 0.459 14 V N 1.733 121.630 119.914 -0.027 0.000 2.864 14 V HA 0.655 4.779 4.120 0.007 0.000 0.314 14 V C -0.998 175.112 176.094 0.026 0.000 1.073 14 V CA -0.639 61.691 62.300 0.050 0.000 0.956 14 V CB 2.364 34.240 31.823 0.088 0.000 1.023 14 V HN 0.727 nan 8.190 nan 0.000 0.435 15 K N 3.034 123.463 120.400 0.048 0.000 2.740 15 K HA 0.521 4.845 4.320 0.007 0.000 0.246 15 K C -1.691 174.899 176.600 -0.017 0.000 1.021 15 K CA -0.194 56.099 56.287 0.011 0.000 1.021 15 K CB 1.351 33.851 32.500 -0.000 0.000 1.233 15 K HN 0.365 nan 8.250 nan 0.000 0.497 16 V N 4.630 124.530 119.914 -0.023 0.000 2.427 16 V HA 0.543 4.667 4.120 0.007 0.000 0.286 16 V C -0.498 175.544 176.094 -0.087 0.000 1.034 16 V CA -0.923 61.316 62.300 -0.103 0.000 0.893 16 V CB 1.235 32.996 31.823 -0.102 0.000 0.982 16 V HN 0.519 nan 8.190 nan 0.000 0.452 17 L N 3.625 124.780 121.223 -0.112 0.000 2.346 17 L HA 0.559 4.903 4.340 0.007 0.000 0.276 17 L C -0.264 176.577 176.870 -0.048 0.000 1.006 17 L CA -0.197 54.608 54.840 -0.058 0.000 0.817 17 L CB 1.688 43.723 42.059 -0.039 0.000 1.272 17 L HN 0.668 nan 8.230 nan 0.000 0.421 18 D N 2.246 122.662 120.400 0.026 0.000 2.359 18 D HA 0.368 5.012 4.640 0.007 0.000 0.230 18 D C 0.629 177.028 176.300 0.165 0.000 1.118 18 D CA -0.112 53.974 54.000 0.143 0.000 0.844 18 D CB 1.860 42.789 40.800 0.214 0.000 1.059 18 D HN 0.622 nan 8.370 nan 0.000 0.493 19 A N 3.357 126.276 122.820 0.165 0.000 2.066 19 A HA -0.040 4.284 4.320 0.007 0.000 0.218 19 A C 1.996 179.638 177.584 0.097 0.000 1.157 19 A CA 0.741 52.831 52.037 0.088 0.000 0.670 19 A CB 0.019 19.034 19.000 0.025 0.000 0.804 19 A HN 0.497 nan 8.150 nan 0.000 0.453 20 V N -0.594 119.427 119.914 0.178 0.000 2.649 20 V HA -0.085 4.039 4.120 0.007 0.000 0.248 20 V C 2.295 178.478 176.094 0.149 0.000 1.054 20 V CA 1.744 64.122 62.300 0.130 0.000 1.073 20 V CB -0.598 31.304 31.823 0.131 0.000 0.699 20 V HN 0.528 nan 8.190 nan 0.000 0.463 21 R N -0.107 120.509 120.500 0.193 0.000 2.335 21 R HA 0.321 4.665 4.340 0.007 0.000 0.210 21 R C 1.282 177.634 176.300 0.087 0.000 0.892 21 R CA 0.570 56.747 56.100 0.129 0.000 1.048 21 R CB 0.544 30.924 30.300 0.134 0.000 1.067 21 R HN 0.480 nan 8.270 nan 0.000 0.524 22 G N 2.337 111.189 108.800 0.087 0.000 2.367 22 G HA2 -0.277 3.687 3.960 0.007 0.000 0.295 22 G HA3 -0.277 3.687 3.960 0.007 0.000 0.295 22 G C -0.238 174.692 174.900 0.051 0.000 1.019 22 G CA 0.617 45.752 45.100 0.058 0.000 1.224 22 G HN 0.451 nan 8.290 nan 0.000 0.510 23 S N -1.442 114.291 115.700 0.056 0.000 2.611 23 S HA 0.763 5.237 4.470 0.007 0.000 0.270 23 S C -3.250 171.374 174.600 0.041 0.000 1.131 23 S CA -1.058 57.168 58.200 0.044 0.000 0.826 23 S CB 2.081 65.299 63.200 0.031 0.000 1.095 23 S HN 0.169 nan 8.310 nan 0.000 0.461 24 P HA 0.400 nan 4.420 nan 0.000 0.268 24 P C -0.966 176.342 177.300 0.013 0.000 1.208 24 P CA -0.008 63.109 63.100 0.029 0.000 0.777 24 P CB 0.288 32.022 31.700 0.057 0.000 0.875 25 A N 2.121 124.937 122.820 -0.005 0.000 2.252 25 A HA 0.631 4.955 4.320 0.007 0.000 0.309 25 A C 0.004 177.601 177.584 0.022 0.000 1.285 25 A CA -0.355 51.688 52.037 0.011 0.000 0.900 25 A CB -0.014 18.884 19.000 -0.171 0.000 1.157 25 A HN 0.532 nan 8.150 nan 0.000 0.536 26 A N 2.581 125.434 122.820 0.056 0.000 2.303 26 A HA 0.634 4.958 4.320 0.007 0.000 0.317 26 A C 0.707 178.324 177.584 0.055 0.000 1.149 26 A CA -0.137 51.910 52.037 0.016 0.000 0.822 26 A CB -0.026 18.951 19.000 -0.039 0.000 1.131 26 A HN 1.415 nan 8.150 nan 0.000 0.493 27 N N -1.640 117.072 118.700 0.020 0.000 2.800 27 N HA -0.180 4.564 4.740 0.007 0.000 0.250 27 N C -0.098 175.443 175.510 0.052 0.000 1.078 27 N CA 0.990 54.052 53.050 0.020 0.000 0.804 27 N CB -1.286 37.197 38.487 -0.007 0.000 1.135 27 N HN 1.322 nan 8.380 nan 0.000 0.565 28 V N -0.741 119.205 119.914 0.053 0.000 2.488 28 V HA 0.750 4.874 4.120 0.007 0.000 0.277 28 V C 0.669 176.768 176.094 0.007 0.000 1.046 28 V CA -0.188 62.125 62.300 0.022 0.000 0.986 28 V CB 1.043 32.781 31.823 -0.141 0.000 0.989 28 V HN 0.276 nan 8.190 nan 0.000 0.475 29 A N 6.065 128.881 122.820 -0.007 0.000 2.454 29 A HA 0.613 4.937 4.320 0.007 0.000 0.260 29 A C -0.106 177.442 177.584 -0.060 0.000 1.106 29 A CA -0.240 51.774 52.037 -0.039 0.000 0.780 29 A CB 0.345 19.311 19.000 -0.057 0.000 1.044 29 A HN 1.275 nan 8.150 nan 0.000 0.498 30 V N 4.204 124.064 119.914 -0.089 0.000 2.417 30 V HA 0.369 4.493 4.120 0.007 0.000 0.291 30 V C 0.019 176.005 176.094 -0.181 0.000 1.024 30 V CA -0.475 61.721 62.300 -0.173 0.000 0.861 30 V CB 1.541 33.257 31.823 -0.179 0.000 0.985 30 V HN 0.905 nan 8.190 nan 0.000 0.436 31 K N 3.861 124.139 120.400 -0.203 0.000 2.376 31 K HA 0.738 5.062 4.320 0.007 0.000 0.257 31 K C -1.332 175.104 176.600 -0.274 0.000 0.939 31 K CA -0.642 55.498 56.287 -0.244 0.000 0.809 31 K CB 2.535 34.927 32.500 -0.179 0.000 1.121 31 K HN 0.416 nan 8.250 nan 0.000 0.425 32 V N 3.853 123.561 119.914 -0.344 0.000 2.547 32 V HA 0.562 4.686 4.120 0.007 0.000 0.299 32 V C -0.780 175.103 176.094 -0.352 0.000 1.040 32 V CA -0.688 61.524 62.300 -0.147 0.000 0.913 32 V CB 0.810 32.695 31.823 0.104 0.000 0.992 32 V HN 0.550 nan 8.190 nan 0.000 0.449 33 F N 1.820 121.826 119.950 0.094 0.000 2.620 33 F HA 0.676 5.207 4.527 0.006 0.000 0.320 33 F C -0.082 175.836 175.800 0.196 0.000 1.069 33 F CA -0.989 57.122 58.000 0.185 0.000 0.953 33 F CB 2.028 41.095 39.000 0.111 0.000 1.322 33 F HN 0.252 nan 8.300 nan 0.000 0.479 34 K N 1.468 122.125 120.400 0.428 0.000 2.397 34 K HA 0.321 4.645 4.320 0.007 0.000 0.253 34 K C -1.092 175.481 176.600 -0.045 0.000 0.932 34 K CA -0.846 55.405 56.287 -0.060 0.000 0.795 34 K CB 1.724 34.076 32.500 -0.248 0.000 1.159 34 K HN 0.656 nan 8.250 nan 0.000 0.424 35 K N 3.475 123.560 120.400 -0.527 0.000 2.292 35 K HA 0.239 4.563 4.320 0.007 0.000 0.290 35 K C -0.479 175.811 176.600 -0.517 0.000 1.083 35 K CA -0.279 55.415 56.287 -0.989 0.000 0.918 35 K CB 0.745 32.387 32.500 -1.430 0.000 1.089 35 K HN 0.679 nan 8.250 nan 0.000 0.473 36 A N 3.556 126.157 122.820 -0.364 0.000 2.386 36 A HA 0.302 4.626 4.320 0.007 0.000 0.246 36 A C 1.208 178.652 177.584 -0.233 0.000 1.089 36 A CA 0.458 52.360 52.037 -0.225 0.000 0.790 36 A CB 0.342 19.259 19.000 -0.138 0.000 1.042 36 A HN 0.947 nan 8.150 nan 0.000 0.497 37 A N 0.108 122.829 122.820 -0.164 0.000 2.186 37 A HA -0.084 4.240 4.320 0.007 0.000 0.219 37 A C 0.997 178.501 177.584 -0.133 0.000 1.159 37 A CA 1.723 53.675 52.037 -0.142 0.000 0.680 37 A CB -0.496 18.444 19.000 -0.100 0.000 0.787 37 A HN 0.736 nan 8.150 nan 0.000 0.467 38 D N -0.808 119.511 120.400 -0.134 0.000 2.349 38 D HA 0.201 4.845 4.640 0.007 0.000 0.224 38 D C 1.357 177.570 176.300 -0.146 0.000 1.029 38 D CA 0.947 54.878 54.000 -0.114 0.000 0.879 38 D CB -0.299 40.447 40.800 -0.089 0.000 0.906 38 D HN 0.598 nan 8.370 nan 0.000 0.528 39 G N 0.912 109.583 108.800 -0.215 0.000 2.143 39 G HA2 -0.260 3.704 3.960 0.007 0.000 0.248 39 G HA3 -0.260 3.704 3.960 0.007 0.000 0.248 39 G C 0.433 175.135 174.900 -0.330 0.000 0.991 39 G CA 0.689 45.628 45.100 -0.269 0.000 0.689 39 G HN 0.504 nan 8.290 nan 0.000 0.522 40 T N -0.660 113.706 114.554 -0.312 0.000 2.855 40 T HA 0.537 4.891 4.350 0.007 0.000 0.281 40 T C -0.321 174.189 174.700 -0.317 0.000 1.007 40 T CA -0.621 61.332 62.100 -0.245 0.000 1.009 40 T CB 0.629 69.439 68.868 -0.097 0.000 0.983 40 T HN 0.310 nan 8.240 nan 0.000 0.455 41 W N 3.868 125.147 121.300 -0.034 0.000 2.481 41 W HA 0.428 5.089 4.660 0.002 0.000 0.320 41 W C 0.558 177.154 176.519 0.127 0.000 1.209 41 W CA -0.685 56.662 57.345 0.004 0.000 1.400 41 W CB 0.513 29.897 29.460 -0.128 0.000 1.361 41 W HN 0.540 nan 8.180 nan 0.000 0.456 42 Q N 2.122 122.120 119.800 0.331 0.000 2.259 42 Q HA 0.081 4.425 4.340 0.007 0.000 0.249 42 Q C -0.255 175.975 176.000 0.385 0.000 0.914 42 Q CA -0.352 55.615 55.803 0.274 0.000 0.904 42 Q CB 0.838 29.666 28.738 0.151 0.000 1.213 42 Q HN 0.395 nan 8.270 nan 0.000 0.428 43 D N 1.411 121.972 120.400 0.269 0.000 2.455 43 D HA -0.002 4.642 4.640 0.007 0.000 0.241 43 D C -0.556 175.812 176.300 0.113 0.000 1.138 43 D CA 0.479 54.526 54.000 0.078 0.000 0.877 43 D CB 0.449 41.255 40.800 0.010 0.000 1.187 43 D HN 0.515 nan 8.370 nan 0.000 0.451 44 F N 3.005 122.873 119.950 -0.136 0.000 2.423 44 F HA 0.545 5.075 4.527 0.005 0.000 0.269 44 F C 0.184 175.955 175.800 -0.049 0.000 0.880 44 F CA 0.578 58.567 58.000 -0.018 0.000 1.134 44 F CB -0.041 39.027 39.000 0.113 0.000 1.143 44 F HN 0.476 nan 8.300 nan 0.000 0.802 45 A N -0.571 122.317 122.820 0.115 0.000 2.504 45 A HA 0.742 5.066 4.320 0.007 0.000 0.285 45 A C -0.928 176.596 177.584 -0.099 0.000 1.261 45 A CA 0.089 52.105 52.037 -0.035 0.000 0.741 45 A CB 1.100 20.158 19.000 0.096 0.000 1.327 45 A HN 0.259 nan 8.150 nan 0.000 0.441 46 T N -2.205 112.290 114.554 -0.098 0.000 3.094 46 T HA 0.579 4.933 4.350 0.007 0.000 0.373 46 T C -0.505 174.142 174.700 -0.087 0.000 1.806 46 T CA 0.624 62.653 62.100 -0.118 0.000 1.107 46 T CB 0.619 69.404 68.868 -0.137 0.000 1.632 46 T HN 2.472 nan 8.240 nan 0.000 0.488 47 G N 2.250 111.000 108.800 -0.083 0.000 2.570 47 G HA2 0.683 4.647 3.960 0.007 0.000 0.310 47 G HA3 0.683 4.647 3.960 0.007 0.000 0.310 47 G C -2.114 172.754 174.900 -0.054 0.000 1.266 47 G CA -0.768 44.296 45.100 -0.061 0.000 0.825 47 G HN 0.714 nan 8.290 nan 0.000 0.483 48 K N 1.004 121.381 120.400 -0.039 0.000 2.581 48 K HA 0.462 4.786 4.320 0.007 0.000 0.249 48 K C -0.215 176.372 176.600 -0.021 0.000 0.966 48 K CA -0.618 55.653 56.287 -0.027 0.000 0.811 48 K CB 2.026 34.512 32.500 -0.023 0.000 1.223 48 K HN 0.888 nan 8.250 nan 0.000 0.438 49 T N -0.171 114.375 114.554 -0.013 0.000 2.934 49 T HA -0.036 4.318 4.350 0.007 0.000 0.321 49 T C 0.891 175.585 174.700 -0.009 0.000 1.080 49 T CA -0.208 61.885 62.100 -0.013 0.000 1.132 49 T CB 0.273 69.141 68.868 -0.001 0.000 1.039 49 T HN 0.637 nan 8.240 nan 0.000 0.543 50 T N -0.580 113.973 114.554 -0.002 0.000 2.867 50 T HA 0.291 4.645 4.350 0.007 0.000 0.286 50 T C 1.266 175.946 174.700 -0.034 0.000 1.022 50 T CA -0.360 61.748 62.100 0.013 0.000 0.933 50 T CB 0.554 69.480 68.868 0.096 0.000 1.280 50 T HN 0.786 nan 8.240 nan 0.000 0.566 51 E N -0.430 119.696 120.200 -0.123 0.000 2.510 51 E HA -0.065 4.289 4.350 0.007 0.000 0.202 51 E C 0.142 176.436 176.600 -0.510 0.000 1.072 51 E CA 0.895 57.101 56.400 -0.324 0.000 0.883 51 E CB -0.586 28.836 29.700 -0.463 0.000 0.818 51 E HN 0.612 nan 8.360 nan 0.000 0.548 52 F N 0.162 120.120 119.950 0.013 0.000 2.698 52 F HA 0.400 4.931 4.527 0.006 0.000 0.304 52 F C 1.406 177.198 175.800 -0.013 0.000 1.108 52 F CA -0.167 57.839 58.000 0.010 0.000 1.263 52 F CB 1.177 40.197 39.000 0.032 0.000 1.013 52 F HN 0.118 nan 8.300 nan 0.000 0.532 53 G N 1.019 109.865 108.800 0.077 0.000 2.225 53 G HA2 -0.297 3.667 3.960 0.007 0.000 0.267 53 G HA3 -0.297 3.667 3.960 0.007 0.000 0.267 53 G C 0.038 174.951 174.900 0.021 0.000 1.024 53 G CA 0.297 45.418 45.100 0.034 0.000 0.784 53 G HN 0.428 nan 8.290 nan 0.000 0.507 54 E N -1.238 118.961 120.200 -0.001 0.000 2.299 54 E HA 0.740 5.094 4.350 0.007 0.000 0.265 54 E C -0.132 176.333 176.600 -0.225 0.000 0.911 54 E CA -1.013 55.308 56.400 -0.131 0.000 0.789 54 E CB 1.937 31.503 29.700 -0.224 0.000 1.246 54 E HN 0.225 nan 8.360 nan 0.000 0.427 55 I N 1.496 121.896 120.570 -0.284 0.000 2.465 55 I HA 0.295 4.469 4.170 0.007 0.000 0.291 55 I C -0.851 175.069 176.117 -0.327 0.000 1.014 55 I CA -0.622 60.547 61.300 -0.219 0.000 1.093 55 I CB 1.382 39.316 38.000 -0.110 0.000 1.267 55 I HN 0.443 nan 8.210 nan 0.000 0.431 56 H N 4.941 124.009 119.070 -0.003 0.000 2.511 56 H HA 0.307 4.867 4.556 0.007 0.000 0.328 56 H C -0.770 174.543 175.328 -0.026 0.000 1.044 56 H CA -0.491 55.548 56.048 -0.014 0.000 1.212 56 H CB 1.045 30.806 29.762 -0.002 0.000 1.428 56 H HN 0.512 nan 8.280 nan 0.000 0.483 57 E N 2.343 122.598 120.200 0.092 0.000 2.264 57 E HA -0.215 4.139 4.350 0.007 0.000 0.223 57 E C 0.232 176.826 176.600 -0.010 0.000 1.220 57 E CA -0.082 56.334 56.400 0.026 0.000 0.692 57 E CB -0.623 29.093 29.700 0.027 0.000 1.203 57 E HN 0.687 nan 8.360 nan 0.000 0.384 58 L N -0.621 120.583 121.223 -0.031 0.000 2.023 58 L HA -0.005 4.339 4.340 0.007 0.000 0.205 58 L C 1.439 178.286 176.870 -0.038 0.000 1.073 58 L CA 1.891 56.707 54.840 -0.040 0.000 0.745 58 L CB 0.241 42.270 42.059 -0.051 0.000 0.900 58 L HN 0.328 nan 8.230 nan 0.000 0.435 59 T N -2.069 112.468 114.554 -0.028 0.000 2.841 59 T HA 0.364 4.718 4.350 0.007 0.000 0.296 59 T C -0.615 174.086 174.700 0.002 0.000 1.166 59 T CA -0.409 61.690 62.100 -0.002 0.000 1.007 59 T CB 1.649 70.625 68.868 0.180 0.000 1.253 59 T HN 0.240 nan 8.240 nan 0.000 0.511 60 T N 0.469 115.043 114.554 0.033 0.000 2.929 60 T HA 0.478 4.832 4.350 0.007 0.000 0.284 60 T C 1.091 175.845 174.700 0.090 0.000 1.014 60 T CA -0.638 61.485 62.100 0.038 0.000 1.051 60 T CB 1.397 70.280 68.868 0.025 0.000 1.028 60 T HN 0.574 nan 8.240 nan 0.000 0.485 61 E N 0.840 121.082 120.200 0.068 0.000 2.171 61 E HA -0.167 4.187 4.350 0.007 0.000 0.197 61 E C 1.943 178.587 176.600 0.073 0.000 0.997 61 E CA 1.485 57.939 56.400 0.090 0.000 0.810 61 E CB 0.123 29.875 29.700 0.086 0.000 0.738 61 E HN 0.874 nan 8.360 nan 0.000 0.467 62 E N -0.138 120.102 120.200 0.067 0.000 2.299 62 E HA -0.133 4.221 4.350 0.007 0.000 0.193 62 E C 1.851 178.503 176.600 0.086 0.000 0.998 62 E CA 0.442 56.877 56.400 0.058 0.000 0.851 62 E CB -0.083 29.646 29.700 0.048 0.000 0.795 62 E HN 0.079 nan 8.360 nan 0.000 0.492 63 Q N 0.339 120.212 119.800 0.122 0.000 2.250 63 Q HA 0.038 4.382 4.340 0.007 0.000 0.200 63 Q C -0.075 176.142 176.000 0.363 0.000 0.941 63 Q CA 0.256 56.151 55.803 0.153 0.000 0.872 63 Q CB -0.035 28.733 28.738 0.050 0.000 0.965 63 Q HN 0.184 nan 8.270 nan 0.000 0.480 64 F N 2.852 122.937 119.950 0.225 0.000 2.462 64 F HA 0.337 4.868 4.527 0.006 0.000 0.354 64 F C -0.284 175.595 175.800 0.131 0.000 1.192 64 F CA -1.110 57.043 58.000 0.255 0.000 1.173 64 F CB -0.025 39.025 39.000 0.082 0.000 1.402 64 F HN -0.092 nan 8.300 nan 0.000 0.595 65 V N 1.845 121.697 119.914 -0.103 0.000 3.211 65 V HA 0.473 4.597 4.120 0.007 0.000 0.319 65 V C -0.004 175.966 176.094 -0.206 0.000 1.096 65 V CA -1.277 60.952 62.300 -0.118 0.000 1.029 65 V CB 1.058 32.895 31.823 0.024 0.000 1.137 65 V HN 0.529 nan 8.190 nan 0.000 0.453 66 E N 1.196 121.355 120.200 -0.068 0.000 2.585 66 E HA 0.457 4.811 4.350 0.007 0.000 0.252 66 E C 0.284 176.823 176.600 -0.102 0.000 0.981 66 E CA 0.839 57.207 56.400 -0.054 0.000 0.943 66 E CB 0.093 29.798 29.700 0.009 0.000 0.923 66 E HN 1.169 nan 8.360 nan 0.000 0.486 67 G N 1.094 109.821 108.800 -0.122 0.000 2.368 67 G HA2 0.254 4.218 3.960 0.007 0.000 0.293 67 G HA3 0.254 4.218 3.960 0.007 0.000 0.293 67 G C -1.268 173.425 174.900 -0.344 0.000 1.467 67 G CA -0.961 43.964 45.100 -0.292 0.000 0.804 67 G HN 0.318 nan 8.290 nan 0.000 0.535 68 V N 0.931 120.602 119.914 -0.405 0.000 2.461 68 V HA 0.511 4.635 4.120 0.007 0.000 0.275 68 V C -0.653 175.237 176.094 -0.340 0.000 1.047 68 V CA -0.150 61.995 62.300 -0.258 0.000 0.955 68 V CB 0.246 31.974 31.823 -0.160 0.000 0.988 68 V HN 0.552 nan 8.190 nan 0.000 0.471 69 Y N 3.583 123.724 120.300 -0.265 0.000 2.549 69 Y HA 0.708 5.263 4.550 0.008 0.000 0.339 69 Y C 0.312 176.068 175.900 -0.240 0.000 1.053 69 Y CA -0.952 56.997 58.100 -0.252 0.000 1.105 69 Y CB 1.824 39.901 38.460 -0.638 0.000 1.258 69 Y HN 0.505 nan 8.280 nan 0.000 0.478 70 R N 1.388 121.850 120.500 -0.064 0.000 2.483 70 R HA 0.695 5.039 4.340 0.007 0.000 0.303 70 R C -2.350 173.982 176.300 0.052 0.000 0.987 70 R CA -0.549 55.412 56.100 -0.232 0.000 0.881 70 R CB 1.121 30.842 30.300 -0.964 0.000 1.177 70 R HN 0.561 nan 8.270 nan 0.000 0.451 71 V N 4.452 124.417 119.914 0.085 0.000 2.328 71 V HA 0.260 4.384 4.120 0.007 0.000 0.278 71 V C -0.083 175.913 176.094 -0.163 0.000 1.021 71 V CA -0.532 61.749 62.300 -0.032 0.000 0.838 71 V CB 1.176 32.992 31.823 -0.012 0.000 0.999 71 V HN 0.756 nan 8.190 nan 0.000 0.447 72 E N 4.428 124.535 120.200 -0.154 0.000 2.134 72 E HA 0.395 4.749 4.350 0.007 0.000 0.278 72 E C -1.347 175.096 176.600 -0.261 0.000 0.959 72 E CA -0.681 55.663 56.400 -0.093 0.000 0.783 72 E CB 0.927 30.663 29.700 0.059 0.000 1.095 72 E HN 0.538 nan 8.360 nan 0.000 0.399 73 F N 3.759 123.753 119.950 0.074 0.000 2.425 73 F HA 0.121 4.652 4.527 0.007 0.000 0.354 73 F C 0.611 176.408 175.800 -0.005 0.000 1.162 73 F CA -0.582 57.446 58.000 0.046 0.000 1.250 73 F CB 0.445 39.516 39.000 0.118 0.000 1.579 73 F HN 0.376 nan 8.300 nan 0.000 0.589 74 D N 2.406 122.773 120.400 -0.055 0.000 2.346 74 D HA -0.010 4.634 4.640 0.007 0.000 0.267 74 D C 0.734 177.001 176.300 -0.055 0.000 1.320 74 D CA 0.408 54.261 54.000 -0.244 0.000 0.951 74 D CB 0.763 41.366 40.800 -0.328 0.000 1.079 74 D HN 0.525 nan 8.370 nan 0.000 0.509 75 T N -0.642 113.956 114.554 0.074 0.000 3.182 75 T HA 0.075 4.429 4.350 0.007 0.000 0.277 75 T C 1.768 176.594 174.700 0.209 0.000 1.013 75 T CA -0.450 61.743 62.100 0.156 0.000 0.900 75 T CB 0.300 69.346 68.868 0.297 0.000 1.098 75 T HN 0.107 nan 8.240 nan 0.000 0.543 76 S N 2.983 118.767 115.700 0.141 0.000 2.393 76 S HA -0.203 4.271 4.470 0.007 0.000 0.234 76 S C 2.103 176.725 174.600 0.037 0.000 1.064 76 S CA 2.127 60.394 58.200 0.111 0.000 1.088 76 S CB -0.442 62.750 63.200 -0.013 0.000 0.939 76 S HN 0.851 nan 8.310 nan 0.000 0.448 77 S N -0.709 114.997 115.700 0.011 0.000 2.578 77 S HA 0.223 4.697 4.470 0.007 0.000 0.231 77 S C 1.170 175.783 174.600 0.020 0.000 0.994 77 S CA -0.380 57.822 58.200 0.005 0.000 0.956 77 S CB -0.480 62.688 63.200 -0.055 0.000 0.870 77 S HN 0.505 nan 8.310 nan 0.000 0.494 78 Y N 2.149 122.364 120.300 -0.142 0.000 2.241 78 Y HA -0.135 4.418 4.550 0.006 0.000 0.286 78 Y C 0.718 176.366 175.900 -0.419 0.000 1.166 78 Y CA 1.558 59.434 58.100 -0.375 0.000 1.203 78 Y CB -0.263 37.829 38.460 -0.613 0.000 0.977 78 Y HN 0.459 nan 8.280 nan 0.000 0.529 79 W N 0.307 121.644 121.300 0.061 0.000 3.151 79 W HA 0.321 4.985 4.660 0.006 0.000 0.424 79 W C 1.842 178.348 176.519 -0.022 0.000 1.012 79 W CA -0.563 56.768 57.345 -0.023 0.000 2.018 79 W CB -0.159 29.360 29.460 0.098 0.000 1.087 79 W HN -0.177 nan 8.180 nan 0.000 0.740 80 K N 0.870 121.331 120.400 0.102 0.000 2.026 80 K HA -0.106 4.218 4.320 0.007 0.000 0.208 80 K C 2.292 178.920 176.600 0.046 0.000 1.048 80 K CA 1.749 58.083 56.287 0.078 0.000 0.929 80 K CB -0.525 31.991 32.500 0.026 0.000 0.713 80 K HN 0.322 nan 8.250 nan 0.000 0.439 81 G N 0.438 109.236 108.800 -0.003 0.000 2.509 81 G HA2 -0.149 3.815 3.960 0.007 0.000 0.218 81 G HA3 -0.149 3.815 3.960 0.007 0.000 0.218 81 G C 1.163 176.077 174.900 0.023 0.000 1.124 81 G CA 0.300 45.396 45.100 -0.006 0.000 0.776 81 G HN 0.138 nan 8.290 nan 0.000 0.547 82 L N 0.096 121.358 121.223 0.065 0.000 2.477 82 L HA 0.322 4.666 4.340 0.007 0.000 0.220 82 L C 1.956 178.871 176.870 0.075 0.000 1.106 82 L CA 0.694 55.585 54.840 0.085 0.000 0.851 82 L CB -0.638 41.516 42.059 0.158 0.000 0.994 82 L HN 0.358 nan 8.230 nan 0.000 0.462 83 G N -0.425 108.424 108.800 0.083 0.000 2.256 83 G HA2 -0.260 3.704 3.960 0.007 0.000 0.272 83 G HA3 -0.260 3.704 3.960 0.007 0.000 0.272 83 G C 0.847 175.784 174.900 0.061 0.000 1.076 83 G CA 0.637 45.774 45.100 0.062 0.000 0.882 83 G HN 0.344 nan 8.290 nan 0.000 0.497 84 L N -0.738 120.542 121.223 0.094 0.000 2.347 84 L HA 0.325 4.669 4.340 0.007 0.000 0.196 84 L C 1.739 178.624 176.870 0.024 0.000 1.072 84 L CA 0.951 55.822 54.840 0.051 0.000 0.817 84 L CB 0.190 42.243 42.059 -0.010 0.000 1.029 84 L HN 0.348 nan 8.230 nan 0.000 0.478 85 S N 1.547 117.262 115.700 0.026 0.000 2.543 85 S HA 0.267 4.741 4.470 0.007 0.000 0.299 85 S C -1.524 172.987 174.600 -0.149 0.000 1.125 85 S CA -1.484 56.650 58.200 -0.111 0.000 1.098 85 S CB 0.728 63.865 63.200 -0.106 0.000 1.063 85 S HN 0.036 nan 8.310 nan 0.000 0.493 86 P HA 0.083 nan 4.420 nan 0.000 0.236 86 P C 0.487 177.251 177.300 -0.893 0.000 1.177 86 P CA 0.386 63.134 63.100 -0.587 0.000 0.773 86 P CB -0.016 31.337 31.700 -0.578 0.000 0.878 87 F N -1.083 118.720 119.950 -0.245 0.000 2.765 87 F HA 0.183 4.714 4.527 0.005 0.000 0.302 87 F C 0.649 176.368 175.800 -0.135 0.000 1.111 87 F CA -0.329 57.548 58.000 -0.205 0.000 1.359 87 F CB -1.225 37.723 39.000 -0.086 0.000 1.097 87 F HN -0.035 nan 8.300 nan 0.000 0.577 88 H N 0.747 119.832 119.070 0.025 0.000 2.702 88 H HA -0.178 4.382 4.556 0.006 0.000 0.328 88 H C 0.351 175.721 175.328 0.071 0.000 1.111 88 H CA -0.011 56.086 56.048 0.081 0.000 1.109 88 H CB -1.598 28.224 29.762 0.099 0.000 1.606 88 H HN 0.396 nan 8.280 nan 0.000 0.399 89 E N 0.527 120.817 120.200 0.150 0.000 2.277 89 E HA 0.462 4.816 4.350 0.007 0.000 0.274 89 E C 0.173 176.753 176.600 -0.033 0.000 1.022 89 E CA -0.612 55.767 56.400 -0.033 0.000 0.853 89 E CB 1.519 31.167 29.700 -0.088 0.000 1.086 89 E HN 0.467 nan 8.360 nan 0.000 0.397 90 Y N -0.951 119.119 120.300 -0.384 0.000 2.713 90 Y HA 0.693 5.246 4.550 0.004 0.000 0.335 90 Y C -1.794 173.847 175.900 -0.430 0.000 1.222 90 Y CA -1.110 56.725 58.100 -0.442 0.000 1.061 90 Y CB 0.637 39.048 38.460 -0.082 0.000 1.314 90 Y HN 0.477 nan 8.280 nan 0.000 0.453 91 A N 0.884 123.763 122.820 0.098 0.000 2.569 91 A HA 0.774 5.098 4.320 0.007 0.000 0.290 91 A C -1.876 175.878 177.584 0.282 0.000 1.136 91 A CA -0.717 51.385 52.037 0.108 0.000 0.710 91 A CB 1.754 20.794 19.000 0.067 0.000 1.303 91 A HN 0.749 nan 8.150 nan 0.000 0.413 92 D N -0.433 120.070 120.400 0.172 0.000 2.490 92 D HA 0.630 5.274 4.640 0.007 0.000 0.232 92 D C -1.172 175.220 176.300 0.154 0.000 1.053 92 D CA -0.098 53.978 54.000 0.125 0.000 0.914 92 D CB 2.231 43.025 40.800 -0.011 0.000 1.431 92 D HN 0.304 nan 8.370 nan 0.000 0.483 93 V N 0.570 120.581 119.914 0.160 0.000 2.760 93 V HA 0.451 4.575 4.120 0.007 0.000 0.309 93 V C -0.442 175.789 176.094 0.229 0.000 1.077 93 V CA -0.833 61.600 62.300 0.222 0.000 0.910 93 V CB 2.282 34.283 31.823 0.296 0.000 1.008 93 V HN 0.320 nan 8.190 nan 0.000 0.424 94 V N 5.492 125.553 119.914 0.245 0.000 2.419 94 V HA 0.566 4.690 4.120 0.007 0.000 0.287 94 V C -0.686 175.600 176.094 0.320 0.000 1.017 94 V CA -0.407 62.016 62.300 0.205 0.000 0.844 94 V CB 0.957 32.846 31.823 0.110 0.000 1.011 94 V HN 0.787 nan 8.190 nan 0.000 0.429 95 F N 1.273 121.306 119.950 0.140 0.000 2.575 95 F HA 0.863 5.394 4.527 0.008 0.000 0.330 95 F C 0.115 176.003 175.800 0.146 0.000 1.056 95 F CA -1.363 56.719 58.000 0.137 0.000 0.964 95 F CB 1.274 40.354 39.000 0.134 0.000 1.258 95 F HN 0.156 nan 8.300 nan 0.000 0.484 96 T N 1.920 116.569 114.554 0.159 0.000 2.753 96 T HA 0.641 4.995 4.350 0.007 0.000 0.297 96 T C -0.260 174.499 174.700 0.098 0.000 0.981 96 T CA -0.330 61.799 62.100 0.048 0.000 0.956 96 T CB 0.476 69.390 68.868 0.078 0.000 0.936 96 T HN 0.882 nan 8.240 nan 0.000 0.463 97 A N 4.643 127.436 122.820 -0.046 0.000 2.294 97 A HA 0.550 4.874 4.320 0.007 0.000 0.316 97 A C 0.626 178.194 177.584 -0.027 0.000 1.359 97 A CA -0.644 51.311 52.037 -0.136 0.000 0.956 97 A CB -0.196 18.537 19.000 -0.446 0.000 1.155 97 A HN 0.860 nan 8.150 nan 0.000 0.544 98 N N 2.001 120.817 118.700 0.192 0.000 2.806 98 N HA -0.123 4.621 4.740 0.007 0.000 0.248 98 N C -0.125 175.461 175.510 0.126 0.000 1.081 98 N CA 1.075 54.256 53.050 0.218 0.000 0.680 98 N CB -0.747 37.869 38.487 0.215 0.000 0.941 98 N HN 0.984 nan 8.380 nan 0.000 0.554 99 D N -0.874 119.599 120.400 0.121 0.000 2.413 99 D HA 0.086 4.730 4.640 0.007 0.000 0.237 99 D C -0.467 175.880 176.300 0.078 0.000 1.171 99 D CA 0.121 54.168 54.000 0.079 0.000 0.839 99 D CB 0.181 41.025 40.800 0.073 0.000 0.950 99 D HN 0.147 nan 8.370 nan 0.000 0.499 100 S N -0.576 115.179 115.700 0.092 0.000 2.742 100 S HA 0.460 4.934 4.470 0.007 0.000 0.159 100 S C 0.076 174.719 174.600 0.072 0.000 0.676 100 S CA 0.055 58.296 58.200 0.068 0.000 0.897 100 S CB -0.329 62.915 63.200 0.074 0.000 1.530 100 S HN 0.778 nan 8.310 nan 0.000 0.465 101 G N 3.457 112.272 108.800 0.025 0.000 2.512 101 G HA2 -0.095 3.869 3.960 0.007 0.000 0.240 101 G HA3 -0.095 3.869 3.960 0.007 0.000 0.240 101 G C -1.219 173.722 174.900 0.067 0.000 1.246 101 G CA -0.223 44.861 45.100 -0.026 0.000 0.919 101 G HN 0.883 nan 8.290 nan 0.000 0.577 102 H N 0.802 119.937 119.070 0.108 0.000 2.667 102 H HA 0.836 5.396 4.556 0.007 0.000 0.353 102 H C 0.716 176.150 175.328 0.177 0.000 1.072 102 H CA -0.195 55.949 56.048 0.161 0.000 1.214 102 H CB 1.771 31.617 29.762 0.140 0.000 1.600 102 H HN 0.742 nan 8.280 nan 0.000 0.527 103 R N 0.235 120.988 120.500 0.422 0.000 3.003 103 R HA 0.495 4.839 4.340 0.007 0.000 0.251 103 R C -0.802 175.774 176.300 0.459 0.000 1.265 103 R CA -0.743 55.528 56.100 0.284 0.000 1.026 103 R CB 2.085 32.456 30.300 0.119 0.000 1.307 103 R HN 0.596 nan 8.270 nan 0.000 0.475 104 H N -0.262 118.780 119.070 -0.046 0.000 2.637 104 H HA 0.389 4.949 4.556 0.007 0.000 0.363 104 H C -1.348 173.780 175.328 -0.334 0.000 1.131 104 H CA -0.697 55.335 56.048 -0.027 0.000 1.183 104 H CB 1.806 31.547 29.762 -0.035 0.000 1.637 104 H HN 0.333 nan 8.280 nan 0.000 0.531 105 Y N 0.566 120.887 120.300 0.035 0.000 2.462 105 Y HA 0.298 4.853 4.550 0.008 0.000 0.346 105 Y C -0.093 175.738 175.900 -0.115 0.000 0.976 105 Y CA -0.754 57.315 58.100 -0.051 0.000 1.044 105 Y CB 2.425 40.838 38.460 -0.079 0.000 1.230 105 Y HN 0.470 nan 8.280 nan 0.000 0.455 106 T N 4.745 119.293 114.554 -0.009 0.000 2.906 106 T HA 0.422 4.776 4.350 0.007 0.000 0.302 106 T C -0.699 173.982 174.700 -0.031 0.000 1.002 106 T CA -0.494 61.593 62.100 -0.023 0.000 0.988 106 T CB 0.318 69.172 68.868 -0.023 0.000 0.972 106 T HN 0.269 nan 8.240 nan 0.000 0.447 107 I N 3.442 124.009 120.570 -0.005 0.000 2.281 107 I HA 0.401 4.575 4.170 0.007 0.000 0.293 107 I C 0.729 176.905 176.117 0.099 0.000 1.085 107 I CA -0.769 60.560 61.300 0.048 0.000 1.257 107 I CB -0.120 37.967 38.000 0.146 0.000 1.430 107 I HN 0.646 nan 8.210 nan 0.000 0.489 108 A N 6.116 128.944 122.820 0.013 0.000 2.269 108 A HA 0.776 5.100 4.320 0.007 0.000 0.302 108 A C 0.228 177.738 177.584 -0.125 0.000 1.266 108 A CA -0.375 51.640 52.037 -0.038 0.000 0.894 108 A CB 0.478 19.455 19.000 -0.037 0.000 1.147 108 A HN 0.779 nan 8.150 nan 0.000 0.537 109 A N 2.205 124.867 122.820 -0.264 0.000 2.355 109 A HA 0.762 5.086 4.320 0.007 0.000 0.324 109 A C -1.089 176.303 177.584 -0.320 0.000 1.117 109 A CA -0.506 51.258 52.037 -0.456 0.000 0.785 109 A CB 1.194 19.467 19.000 -1.211 0.000 1.254 109 A HN 1.446 nan 8.150 nan 0.000 0.453 110 L N 2.381 123.440 121.223 -0.274 0.000 2.372 110 L HA 0.622 4.966 4.340 0.007 0.000 0.274 110 L C -1.281 175.425 176.870 -0.273 0.000 0.988 110 L CA -0.239 54.480 54.840 -0.202 0.000 0.833 110 L CB 1.120 43.106 42.059 -0.123 0.000 1.236 110 L HN 0.619 nan 8.230 nan 0.000 0.410 111 L N 3.990 125.069 121.223 -0.240 0.000 2.322 111 L HA 0.790 5.134 4.340 0.007 0.000 0.279 111 L C -0.002 176.898 176.870 0.050 0.000 1.036 111 L CA -0.372 54.314 54.840 -0.256 0.000 0.807 111 L CB 1.637 43.570 42.059 -0.210 0.000 1.226 111 L HN 0.631 nan 8.230 nan 0.000 0.433 112 S N 1.321 116.943 115.700 -0.131 0.000 2.556 112 S HA 0.384 4.858 4.470 0.007 0.000 0.271 112 S C -2.151 172.192 174.600 -0.429 0.000 1.135 112 S CA -0.808 57.218 58.200 -0.290 0.000 0.858 112 S CB 2.417 65.514 63.200 -0.171 0.000 1.114 112 S HN 0.330 nan 8.310 nan 0.000 0.468 113 P HA -0.068 nan 4.420 nan 0.000 0.216 113 P C 0.375 177.512 177.300 -0.271 0.000 1.154 113 P CA 1.632 64.319 63.100 -0.689 0.000 0.865 113 P CB 0.057 31.496 31.700 -0.435 0.000 0.789 114 F N -2.712 117.228 119.950 -0.017 0.000 2.682 114 F HA 0.303 4.834 4.527 0.007 0.000 0.308 114 F C 0.940 176.850 175.800 0.183 0.000 1.093 114 F CA 0.054 58.129 58.000 0.124 0.000 1.244 114 F CB 0.438 39.478 39.000 0.066 0.000 1.052 114 F HN -0.244 nan 8.300 nan 0.000 0.573 115 S N -0.595 115.262 115.700 0.262 0.000 2.547 115 S HA 0.649 5.123 4.470 0.007 0.000 0.281 115 S C -1.583 173.041 174.600 0.040 0.000 1.118 115 S CA -0.261 58.074 58.200 0.225 0.000 0.947 115 S CB 0.739 64.004 63.200 0.109 0.000 1.053 115 S HN 0.006 nan 8.310 nan 0.000 0.482 116 Y N 1.373 121.702 120.300 0.048 0.000 2.499 116 Y HA 0.708 5.263 4.550 0.008 0.000 0.347 116 Y C 0.167 176.067 175.900 -0.000 0.000 0.987 116 Y CA -0.847 57.266 58.100 0.022 0.000 1.044 116 Y CB 2.327 40.812 38.460 0.042 0.000 1.245 116 Y HN 0.566 nan 8.280 nan 0.000 0.461 117 S N 1.751 117.466 115.700 0.025 0.000 2.750 117 S HA 0.611 5.085 4.470 0.007 0.000 0.276 117 S C -1.307 173.257 174.600 -0.059 0.000 1.165 117 S CA -0.490 57.703 58.200 -0.012 0.000 1.047 117 S CB 0.344 63.521 63.200 -0.037 0.000 1.056 117 S HN 0.776 nan 8.310 nan 0.000 0.481 118 T N 1.656 116.204 114.554 -0.009 0.000 2.879 118 T HA 0.709 5.063 4.350 0.007 0.000 0.290 118 T C -0.662 174.045 174.700 0.011 0.000 0.993 118 T CA -0.575 61.516 62.100 -0.016 0.000 0.975 118 T CB 1.510 70.431 68.868 0.088 0.000 0.981 118 T HN 0.412 nan 8.240 nan 0.000 0.439 119 T N 2.643 117.190 114.554 -0.011 0.000 2.841 119 T HA 0.748 5.102 4.350 0.007 0.000 0.283 119 T C -0.252 174.435 174.700 -0.022 0.000 1.000 119 T CA -0.741 61.353 62.100 -0.009 0.000 0.977 119 T CB 1.502 70.359 68.868 -0.017 0.000 0.979 119 T HN 1.056 nan 8.240 nan 0.000 0.446 120 A N 2.603 125.404 122.820 -0.033 0.000 2.271 120 A HA 0.677 5.001 4.320 0.007 0.000 0.317 120 A C -0.325 177.228 177.584 -0.052 0.000 1.245 120 A CA -0.609 51.382 52.037 -0.076 0.000 0.857 120 A CB 0.532 19.454 19.000 -0.130 0.000 1.175 120 A HN 0.688 nan 8.150 nan 0.000 0.512 121 V N 4.643 124.521 119.914 -0.060 0.000 2.294 121 V HA 0.227 4.351 4.120 0.007 0.000 0.272 121 V C -0.057 175.969 176.094 -0.113 0.000 1.027 121 V CA -0.366 61.897 62.300 -0.062 0.000 0.823 121 V CB 0.892 32.688 31.823 -0.047 0.000 1.030 121 V HN 0.625 nan 8.190 nan 0.000 0.457 122 V N 5.214 125.045 119.914 -0.139 0.000 2.509 122 V HA 0.747 4.871 4.120 0.007 0.000 0.284 122 V C 0.363 176.335 176.094 -0.203 0.000 1.047 122 V CA 0.062 62.189 62.300 -0.288 0.000 0.952 122 V CB 1.441 33.121 31.823 -0.237 0.000 0.988 122 V HN 1.024 nan 8.190 nan 0.000 0.469 123 S N 0.000 115.558 115.700 -0.237 0.000 2.498 123 S HA 0.000 4.474 4.470 0.007 0.000 0.327 123 S CA 0.000 58.119 58.200 -0.135 0.000 1.107 123 S CB 0.000 63.149 63.200 -0.084 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517