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_B 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 0.000 174.683 174.990 -0.511 0.000 1.270 10 C CA 0.000 58.897 59.018 -0.202 0.000 1.963 10 C CB 0.000 27.657 27.740 -0.139 0.000 2.134 11 P HA 0.026 nan 4.420 nan 0.000 0.218 11 P C 0.114 177.121 177.300 -0.488 0.000 1.152 11 P CA 1.075 63.826 63.100 -0.582 0.000 0.826 11 P CB 0.406 32.012 31.700 -0.157 0.000 0.790 12 L N 0.354 121.233 121.223 -0.574 0.000 2.318 12 L HA 0.451 4.784 4.340 -0.011 0.000 0.277 12 L C -0.549 176.166 176.870 -0.259 0.000 1.008 12 L CA -0.613 53.934 54.840 -0.489 0.000 0.846 12 L CB 0.701 42.270 42.059 -0.817 0.000 1.220 12 L HN -0.207 nan 8.230 nan 0.000 0.423 13 M N 4.269 123.777 119.600 -0.152 0.000 2.528 13 M HA 0.615 5.088 4.480 -0.011 0.000 0.321 13 M C -0.949 175.324 176.300 -0.044 0.000 1.153 13 M CA -0.843 54.397 55.300 -0.099 0.000 0.951 13 M CB 2.370 34.925 32.600 -0.075 0.000 1.705 13 M HN 0.246 nan 8.290 nan 0.000 0.451 14 V N 1.964 121.861 119.914 -0.028 0.000 2.815 14 V HA 0.647 4.761 4.120 -0.011 0.000 0.314 14 V C -0.783 175.333 176.094 0.036 0.000 1.064 14 V CA -0.634 61.702 62.300 0.059 0.000 0.952 14 V CB 2.274 34.155 31.823 0.097 0.000 1.020 14 V HN 0.733 nan 8.190 nan 0.000 0.439 15 K N 2.953 123.388 120.400 0.058 0.000 2.740 15 K HA 0.503 4.816 4.320 -0.011 0.000 0.246 15 K C -1.691 174.895 176.600 -0.023 0.000 1.021 15 K CA -0.203 56.092 56.287 0.014 0.000 1.021 15 K CB 1.387 33.888 32.500 0.003 0.000 1.233 15 K HN 0.365 nan 8.250 nan 0.000 0.497 16 V N 4.999 124.895 119.914 -0.029 0.000 2.407 16 V HA 0.504 4.618 4.120 -0.011 0.000 0.278 16 V C -0.464 175.574 176.094 -0.093 0.000 1.037 16 V CA -0.871 61.360 62.300 -0.115 0.000 0.900 16 V CB 1.079 32.839 31.823 -0.105 0.000 0.983 16 V HN 0.530 nan 8.190 nan 0.000 0.459 17 L N 3.875 125.027 121.223 -0.118 0.000 2.334 17 L HA 0.570 4.903 4.340 -0.011 0.000 0.276 17 L C -0.133 176.710 176.870 -0.046 0.000 1.014 17 L CA -0.146 54.659 54.840 -0.058 0.000 0.815 17 L CB 1.702 43.737 42.059 -0.040 0.000 1.268 17 L HN 0.627 nan 8.230 nan 0.000 0.428 18 D N 2.120 122.541 120.400 0.036 0.000 2.412 18 D HA 0.361 4.995 4.640 -0.011 0.000 0.224 18 D C 0.513 176.928 176.300 0.191 0.000 1.093 18 D CA -0.141 53.958 54.000 0.163 0.000 0.850 18 D CB 1.868 42.790 40.800 0.202 0.000 1.046 18 D HN 0.627 nan 8.370 nan 0.000 0.507 19 A N 3.296 126.238 122.820 0.204 0.000 2.119 19 A HA -0.014 4.300 4.320 -0.011 0.000 0.216 19 A C 1.919 179.578 177.584 0.124 0.000 1.152 19 A CA 0.610 52.717 52.037 0.116 0.000 0.708 19 A CB 0.151 19.179 19.000 0.048 0.000 0.805 19 A HN 0.487 nan 8.150 nan 0.000 0.460 20 V N -0.724 119.330 119.914 0.233 0.000 2.725 20 V HA -0.044 4.070 4.120 -0.011 0.000 0.247 20 V C 2.348 178.563 176.094 0.201 0.000 1.058 20 V CA 1.531 63.937 62.300 0.177 0.000 1.080 20 V CB -0.541 31.375 31.823 0.155 0.000 0.713 20 V HN 0.501 nan 8.190 nan 0.000 0.465 21 R N -0.031 120.618 120.500 0.249 0.000 2.254 21 R HA 0.290 4.624 4.340 -0.011 0.000 0.193 21 R C 1.341 177.698 176.300 0.094 0.000 0.929 21 R CA 0.636 56.823 56.100 0.146 0.000 1.038 21 R CB 0.392 30.764 30.300 0.120 0.000 1.009 21 R HN 0.508 nan 8.270 nan 0.000 0.512 22 G N 2.205 111.066 108.800 0.101 0.000 2.353 22 G HA2 -0.263 3.690 3.960 -0.011 0.000 0.294 22 G HA3 -0.263 3.690 3.960 -0.011 0.000 0.294 22 G C -0.250 174.681 174.900 0.052 0.000 1.077 22 G CA 0.509 45.649 45.100 0.066 0.000 1.098 22 G HN 0.450 nan 8.290 nan 0.000 0.511 23 S N -1.759 113.975 115.700 0.055 0.000 2.615 23 S HA 0.793 5.256 4.470 -0.011 0.000 0.268 23 S C -3.293 171.329 174.600 0.037 0.000 1.146 23 S CA -1.164 57.059 58.200 0.038 0.000 0.818 23 S CB 2.197 65.408 63.200 0.018 0.000 1.111 23 S HN 0.146 nan 8.310 nan 0.000 0.465 24 P HA 0.400 nan 4.420 nan 0.000 0.269 24 P C -0.975 176.333 177.300 0.013 0.000 1.215 24 P CA 0.003 63.119 63.100 0.026 0.000 0.780 24 P CB 0.300 32.031 31.700 0.052 0.000 0.898 25 A N 2.305 125.122 122.820 -0.005 0.000 2.276 25 A HA 0.619 4.932 4.320 -0.011 0.000 0.300 25 A C 0.020 177.612 177.584 0.014 0.000 1.235 25 A CA -0.297 51.743 52.037 0.006 0.000 0.867 25 A CB -0.079 18.802 19.000 -0.198 0.000 1.137 25 A HN 0.530 nan 8.150 nan 0.000 0.527 26 A N 2.633 125.501 122.820 0.081 0.000 2.312 26 A HA 0.645 4.958 4.320 -0.011 0.000 0.328 26 A C 0.644 178.277 177.584 0.082 0.000 1.158 26 A CA -0.202 51.856 52.037 0.036 0.000 0.821 26 A CB 0.014 19.001 19.000 -0.021 0.000 1.170 26 A HN 1.401 nan 8.150 nan 0.000 0.490 27 N N -1.474 117.244 118.700 0.031 0.000 2.800 27 N HA -0.176 4.558 4.740 -0.011 0.000 0.250 27 N C -0.153 175.376 175.510 0.030 0.000 1.078 27 N CA 0.956 54.025 53.050 0.031 0.000 0.804 27 N CB -1.286 37.221 38.487 0.033 0.000 1.135 27 N HN 1.324 nan 8.380 nan 0.000 0.565 28 V N -0.773 119.133 119.914 -0.013 0.000 2.461 28 V HA 0.784 4.898 4.120 -0.011 0.000 0.275 28 V C 0.726 176.813 176.094 -0.010 0.000 1.047 28 V CA -0.188 62.075 62.300 -0.061 0.000 0.955 28 V CB 1.090 32.794 31.823 -0.198 0.000 0.988 28 V HN 0.278 nan 8.190 nan 0.000 0.471 29 A N 5.702 128.516 122.820 -0.010 0.000 2.477 29 A HA 0.616 4.930 4.320 -0.011 0.000 0.246 29 A C -0.121 177.441 177.584 -0.037 0.000 1.078 29 A CA -0.170 51.851 52.037 -0.027 0.000 0.770 29 A CB 0.426 19.404 19.000 -0.038 0.000 1.011 29 A HN 1.402 nan 8.150 nan 0.000 0.494 30 V N 3.716 123.581 119.914 -0.083 0.000 2.531 30 V HA 0.412 4.526 4.120 -0.011 0.000 0.301 30 V C -0.207 175.783 176.094 -0.174 0.000 1.034 30 V CA -0.601 61.594 62.300 -0.175 0.000 0.865 30 V CB 1.745 33.457 31.823 -0.185 0.000 0.995 30 V HN 0.917 nan 8.190 nan 0.000 0.424 31 K N 3.839 124.123 120.400 -0.193 0.000 2.463 31 K HA 0.725 5.038 4.320 -0.011 0.000 0.255 31 K C -1.312 175.155 176.600 -0.221 0.000 0.942 31 K CA -0.648 55.506 56.287 -0.223 0.000 0.814 31 K CB 2.636 35.029 32.500 -0.177 0.000 1.122 31 K HN 0.410 nan 8.250 nan 0.000 0.425 32 V N 3.964 123.721 119.914 -0.262 0.000 2.532 32 V HA 0.538 4.652 4.120 -0.011 0.000 0.295 32 V C -0.746 175.214 176.094 -0.223 0.000 1.041 32 V CA -0.586 61.677 62.300 -0.062 0.000 0.926 32 V CB 0.713 32.619 31.823 0.137 0.000 0.992 32 V HN 0.532 nan 8.190 nan 0.000 0.457 33 F N 2.190 122.206 119.950 0.110 0.000 2.603 33 F HA 0.655 5.173 4.527 -0.016 0.000 0.317 33 F C -0.047 175.930 175.800 0.294 0.000 1.066 33 F CA -0.992 57.135 58.000 0.211 0.000 0.941 33 F CB 1.995 41.044 39.000 0.081 0.000 1.291 33 F HN 0.239 nan 8.300 nan 0.000 0.472 34 K N 1.677 122.374 120.400 0.496 0.000 2.397 34 K HA 0.317 4.630 4.320 -0.011 0.000 0.253 34 K C -1.020 175.572 176.600 -0.013 0.000 0.932 34 K CA -0.841 55.460 56.287 0.023 0.000 0.795 34 K CB 1.661 34.070 32.500 -0.152 0.000 1.159 34 K HN 0.663 nan 8.250 nan 0.000 0.424 35 K N 3.448 123.540 120.400 -0.513 0.000 2.310 35 K HA 0.229 4.542 4.320 -0.011 0.000 0.290 35 K C -0.464 175.839 176.600 -0.494 0.000 1.077 35 K CA -0.271 55.459 56.287 -0.929 0.000 0.922 35 K CB 0.752 32.416 32.500 -1.393 0.000 1.057 35 K HN 0.680 nan 8.250 nan 0.000 0.479 36 A N 3.570 126.186 122.820 -0.340 0.000 2.386 36 A HA 0.301 4.615 4.320 -0.011 0.000 0.246 36 A C 1.201 178.650 177.584 -0.226 0.000 1.089 36 A CA 0.466 52.375 52.037 -0.213 0.000 0.790 36 A CB 0.350 19.273 19.000 -0.127 0.000 1.042 36 A HN 0.948 nan 8.150 nan 0.000 0.497 37 A N 0.085 122.808 122.820 -0.162 0.000 2.178 37 A HA -0.083 4.230 4.320 -0.011 0.000 0.218 37 A C 1.038 178.544 177.584 -0.130 0.000 1.157 37 A CA 1.731 53.684 52.037 -0.141 0.000 0.689 37 A CB -0.500 18.439 19.000 -0.100 0.000 0.787 37 A HN 0.741 nan 8.150 nan 0.000 0.465 38 D N -0.812 119.511 120.400 -0.128 0.000 2.363 38 D HA 0.186 4.820 4.640 -0.011 0.000 0.226 38 D C 1.385 177.603 176.300 -0.137 0.000 1.020 38 D CA 0.989 54.925 54.000 -0.107 0.000 0.892 38 D CB -0.301 40.450 40.800 -0.082 0.000 0.900 38 D HN 0.610 nan 8.370 nan 0.000 0.531 39 G N 0.816 109.493 108.800 -0.204 0.000 2.148 39 G HA2 -0.260 3.693 3.960 -0.011 0.000 0.254 39 G HA3 -0.260 3.693 3.960 -0.011 0.000 0.254 39 G C 0.453 175.165 174.900 -0.314 0.000 0.981 39 G CA 0.669 45.614 45.100 -0.260 0.000 0.670 39 G HN 0.506 nan 8.290 nan 0.000 0.528 40 T N -0.656 113.729 114.554 -0.282 0.000 2.895 40 T HA 0.546 4.889 4.350 -0.011 0.000 0.283 40 T C -0.335 174.202 174.700 -0.272 0.000 1.014 40 T CA -0.586 61.390 62.100 -0.208 0.000 1.037 40 T CB 0.637 69.462 68.868 -0.072 0.000 1.006 40 T HN 0.304 nan 8.240 nan 0.000 0.468 41 W N 3.511 124.808 121.300 -0.005 0.000 2.387 41 W HA 0.455 5.113 4.660 -0.003 0.000 0.310 41 W C 0.446 177.060 176.519 0.158 0.000 1.181 41 W CA -0.643 56.732 57.345 0.051 0.000 1.333 41 W CB 0.692 30.133 29.460 -0.032 0.000 1.286 41 W HN 0.528 nan 8.180 nan 0.000 0.455 42 Q N 2.263 122.274 119.800 0.351 0.000 2.243 42 Q HA 0.104 4.437 4.340 -0.011 0.000 0.252 42 Q C -0.336 175.864 176.000 0.333 0.000 0.909 42 Q CA -0.491 55.472 55.803 0.267 0.000 0.922 42 Q CB 0.926 29.753 28.738 0.148 0.000 1.215 42 Q HN 0.410 nan 8.270 nan 0.000 0.427 43 D N 1.597 122.120 120.400 0.204 0.000 2.472 43 D HA -0.050 4.583 4.640 -0.011 0.000 0.237 43 D C -0.513 175.834 176.300 0.077 0.000 1.141 43 D CA 0.606 54.598 54.000 -0.015 0.000 0.875 43 D CB 0.453 41.215 40.800 -0.064 0.000 1.192 43 D HN 0.529 nan 8.370 nan 0.000 0.450 44 F N 2.916 122.775 119.950 -0.151 0.000 2.463 44 F HA 0.539 5.057 4.527 -0.015 0.000 0.271 44 F C 0.143 175.910 175.800 -0.055 0.000 0.888 44 F CA 0.631 58.618 58.000 -0.022 0.000 1.149 44 F CB 0.002 39.074 39.000 0.120 0.000 1.071 44 F HN 0.474 nan 8.300 nan 0.000 0.802 45 A N -0.581 122.271 122.820 0.054 0.000 2.504 45 A HA 0.738 5.052 4.320 -0.011 0.000 0.285 45 A C -0.924 176.594 177.584 -0.110 0.000 1.261 45 A CA 0.093 52.081 52.037 -0.082 0.000 0.741 45 A CB 1.110 20.142 19.000 0.054 0.000 1.327 45 A HN 0.244 nan 8.150 nan 0.000 0.441 46 T N -2.243 112.246 114.554 -0.108 0.000 3.094 46 T HA 0.594 4.938 4.350 -0.011 0.000 0.373 46 T C -0.494 174.151 174.700 -0.091 0.000 1.806 46 T CA 0.677 62.705 62.100 -0.121 0.000 1.107 46 T CB 0.711 69.495 68.868 -0.140 0.000 1.632 46 T HN 2.530 nan 8.240 nan 0.000 0.488 47 G N 2.113 110.862 108.800 -0.084 0.000 2.494 47 G HA2 0.657 4.611 3.960 -0.011 0.000 0.308 47 G HA3 0.657 4.611 3.960 -0.011 0.000 0.308 47 G C -2.147 172.721 174.900 -0.052 0.000 1.263 47 G CA -0.737 44.327 45.100 -0.061 0.000 0.840 47 G HN 0.717 nan 8.290 nan 0.000 0.479 48 K N 0.754 121.132 120.400 -0.036 0.000 2.513 48 K HA 0.503 4.816 4.320 -0.011 0.000 0.251 48 K C -0.235 176.355 176.600 -0.016 0.000 0.939 48 K CA -0.640 55.633 56.287 -0.023 0.000 0.793 48 K CB 2.135 34.625 32.500 -0.016 0.000 1.241 48 K HN 0.865 nan 8.250 nan 0.000 0.431 49 T N -0.324 114.224 114.554 -0.010 0.000 2.937 49 T HA 0.007 4.351 4.350 -0.011 0.000 0.316 49 T C 0.871 175.571 174.700 -0.001 0.000 1.079 49 T CA -0.349 61.747 62.100 -0.008 0.000 1.131 49 T CB 0.357 69.225 68.868 -0.001 0.000 1.000 49 T HN 0.638 nan 8.240 nan 0.000 0.549 50 T N -0.567 113.994 114.554 0.011 0.000 2.814 50 T HA 0.271 4.614 4.350 -0.011 0.000 0.284 50 T C 1.261 175.953 174.700 -0.014 0.000 0.998 50 T CA -0.381 61.738 62.100 0.031 0.000 0.935 50 T CB 0.520 69.459 68.868 0.118 0.000 1.167 50 T HN 0.790 nan 8.240 nan 0.000 0.545 51 E N -0.481 119.662 120.200 -0.094 0.000 2.510 51 E HA -0.066 4.277 4.350 -0.011 0.000 0.202 51 E C 0.142 176.445 176.600 -0.495 0.000 1.072 51 E CA 0.871 57.092 56.400 -0.298 0.000 0.883 51 E CB -0.569 28.881 29.700 -0.417 0.000 0.818 51 E HN 0.622 nan 8.360 nan 0.000 0.548 52 F N 0.157 120.118 119.950 0.018 0.000 2.698 52 F HA 0.393 4.913 4.527 -0.011 0.000 0.304 52 F C 1.373 177.169 175.800 -0.007 0.000 1.108 52 F CA -0.107 57.901 58.000 0.015 0.000 1.263 52 F CB 1.248 40.270 39.000 0.037 0.000 1.013 52 F HN 0.121 nan 8.300 nan 0.000 0.532 53 G N 1.122 109.971 108.800 0.083 0.000 2.249 53 G HA2 -0.286 3.667 3.960 -0.011 0.000 0.273 53 G HA3 -0.286 3.667 3.960 -0.011 0.000 0.273 53 G C -0.009 174.908 174.900 0.029 0.000 1.036 53 G CA 0.246 45.369 45.100 0.038 0.000 0.824 53 G HN 0.427 nan 8.290 nan 0.000 0.504 54 E N -1.228 118.979 120.200 0.011 0.000 2.336 54 E HA 0.715 5.059 4.350 -0.011 0.000 0.267 54 E C -0.223 176.252 176.600 -0.209 0.000 0.906 54 E CA -1.037 55.293 56.400 -0.116 0.000 0.781 54 E CB 2.006 31.589 29.700 -0.195 0.000 1.261 54 E HN 0.214 nan 8.360 nan 0.000 0.436 55 I N 1.647 122.052 120.570 -0.275 0.000 2.433 55 I HA 0.290 4.454 4.170 -0.011 0.000 0.292 55 I C -0.806 175.111 176.117 -0.335 0.000 1.001 55 I CA -0.627 60.543 61.300 -0.216 0.000 1.119 55 I CB 1.296 39.228 38.000 -0.113 0.000 1.289 55 I HN 0.439 nan 8.210 nan 0.000 0.438 56 H N 4.925 123.992 119.070 -0.005 0.000 2.476 56 H HA 0.288 4.837 4.556 -0.011 0.000 0.328 56 H C -0.710 174.601 175.328 -0.028 0.000 1.073 56 H CA -0.468 55.571 56.048 -0.015 0.000 1.229 56 H CB 1.022 30.782 29.762 -0.004 0.000 1.432 56 H HN 0.502 nan 8.280 nan 0.000 0.477 57 E N 2.276 122.528 120.200 0.087 0.000 2.266 57 E HA -0.223 4.121 4.350 -0.011 0.000 0.209 57 E C 0.228 176.818 176.600 -0.017 0.000 1.286 57 E CA -0.098 56.315 56.400 0.022 0.000 0.677 57 E CB -0.583 29.132 29.700 0.024 0.000 1.173 57 E HN 0.680 nan 8.360 nan 0.000 0.384 58 L N -0.589 120.609 121.223 -0.043 0.000 2.007 58 L HA -0.017 4.316 4.340 -0.011 0.000 0.205 58 L C 1.485 178.322 176.870 -0.055 0.000 1.073 58 L CA 1.889 56.696 54.840 -0.055 0.000 0.744 58 L CB 0.197 42.215 42.059 -0.068 0.000 0.898 58 L HN 0.339 nan 8.230 nan 0.000 0.435 59 T N -2.168 112.361 114.554 -0.043 0.000 2.865 59 T HA 0.386 4.730 4.350 -0.011 0.000 0.294 59 T C -0.622 174.074 174.700 -0.006 0.000 1.119 59 T CA -0.379 61.714 62.100 -0.012 0.000 1.007 59 T CB 1.657 70.624 68.868 0.165 0.000 1.225 59 T HN 0.261 nan 8.240 nan 0.000 0.515 60 T N 0.153 114.728 114.554 0.035 0.000 2.945 60 T HA 0.494 4.838 4.350 -0.011 0.000 0.286 60 T C 1.034 175.789 174.700 0.092 0.000 1.025 60 T CA -0.659 61.465 62.100 0.040 0.000 1.039 60 T CB 1.416 70.303 68.868 0.031 0.000 1.068 60 T HN 0.544 nan 8.240 nan 0.000 0.497 61 E N 0.727 120.972 120.200 0.076 0.000 2.219 61 E HA -0.159 4.184 4.350 -0.011 0.000 0.198 61 E C 1.885 178.542 176.600 0.095 0.000 0.998 61 E CA 1.387 57.850 56.400 0.104 0.000 0.818 61 E CB 0.134 29.897 29.700 0.105 0.000 0.741 61 E HN 0.852 nan 8.360 nan 0.000 0.477 62 E N -0.260 119.991 120.200 0.086 0.000 2.318 62 E HA -0.114 4.230 4.350 -0.011 0.000 0.193 62 E C 1.851 178.514 176.600 0.105 0.000 0.998 62 E CA 0.349 56.794 56.400 0.076 0.000 0.859 62 E CB -0.095 29.641 29.700 0.060 0.000 0.812 62 E HN 0.070 nan 8.360 nan 0.000 0.492 63 Q N 0.344 120.231 119.800 0.145 0.000 2.250 63 Q HA 0.028 4.362 4.340 -0.011 0.000 0.200 63 Q C -0.075 176.176 176.000 0.419 0.000 0.941 63 Q CA 0.281 56.203 55.803 0.197 0.000 0.872 63 Q CB -0.028 28.770 28.738 0.101 0.000 0.965 63 Q HN 0.165 nan 8.270 nan 0.000 0.480 64 F N 2.776 122.861 119.950 0.225 0.000 2.462 64 F HA 0.339 4.860 4.527 -0.011 0.000 0.354 64 F C -0.331 175.521 175.800 0.085 0.000 1.192 64 F CA -1.176 56.934 58.000 0.183 0.000 1.173 64 F CB -0.048 38.963 39.000 0.017 0.000 1.402 64 F HN -0.097 nan 8.300 nan 0.000 0.595 65 V N 1.590 121.454 119.914 -0.083 0.000 3.211 65 V HA 0.461 4.575 4.120 -0.011 0.000 0.319 65 V C 0.234 176.194 176.094 -0.222 0.000 1.096 65 V CA -1.284 60.938 62.300 -0.130 0.000 1.029 65 V CB 1.044 32.866 31.823 -0.002 0.000 1.137 65 V HN 0.507 nan 8.190 nan 0.000 0.453 66 E N 0.729 120.863 120.200 -0.110 0.000 2.606 66 E HA 0.430 4.774 4.350 -0.011 0.000 0.248 66 E C 0.266 176.772 176.600 -0.157 0.000 1.005 66 E CA 1.213 57.558 56.400 -0.092 0.000 0.946 66 E CB -0.024 29.669 29.700 -0.011 0.000 0.928 66 E HN 1.128 nan 8.360 nan 0.000 0.494 67 G N 1.274 109.948 108.800 -0.210 0.000 2.349 67 G HA2 0.226 4.179 3.960 -0.011 0.000 0.294 67 G HA3 0.226 4.179 3.960 -0.011 0.000 0.294 67 G C -1.401 173.216 174.900 -0.471 0.000 1.380 67 G CA -0.892 43.977 45.100 -0.385 0.000 0.811 67 G HN 0.338 nan 8.290 nan 0.000 0.519 68 V N 1.011 120.616 119.914 -0.516 0.000 2.406 68 V HA 0.521 4.635 4.120 -0.011 0.000 0.272 68 V C -0.742 175.091 176.094 -0.435 0.000 1.043 68 V CA -0.237 61.846 62.300 -0.362 0.000 0.915 68 V CB 0.211 31.891 31.823 -0.237 0.000 0.988 68 V HN 0.545 nan 8.190 nan 0.000 0.466 69 Y N 3.664 123.798 120.300 -0.276 0.000 2.528 69 Y HA 0.706 5.253 4.550 -0.006 0.000 0.335 69 Y C 0.400 176.197 175.900 -0.172 0.000 1.093 69 Y CA -0.935 57.032 58.100 -0.222 0.000 1.134 69 Y CB 1.722 39.811 38.460 -0.618 0.000 1.253 69 Y HN 0.474 nan 8.280 nan 0.000 0.478 70 R N 1.596 122.079 120.500 -0.027 0.000 2.500 70 R HA 0.624 4.958 4.340 -0.011 0.000 0.299 70 R C -2.382 173.929 176.300 0.018 0.000 1.038 70 R CA -0.473 55.469 56.100 -0.264 0.000 0.903 70 R CB 0.995 30.583 30.300 -1.186 0.000 1.177 70 R HN 0.571 nan 8.270 nan 0.000 0.455 71 V N 4.040 124.004 119.914 0.083 0.000 2.383 71 V HA 0.282 4.396 4.120 -0.011 0.000 0.275 71 V C 0.001 176.011 176.094 -0.140 0.000 1.036 71 V CA -0.469 61.815 62.300 -0.026 0.000 0.889 71 V CB 1.350 33.134 31.823 -0.065 0.000 0.985 71 V HN 0.740 nan 8.190 nan 0.000 0.459 72 E N 4.742 124.843 120.200 -0.166 0.000 2.145 72 E HA 0.457 4.800 4.350 -0.011 0.000 0.262 72 E C -1.410 175.051 176.600 -0.231 0.000 0.883 72 E CA -0.583 55.748 56.400 -0.115 0.000 0.748 72 E CB 0.889 30.589 29.700 0.001 0.000 1.140 72 E HN 0.502 nan 8.360 nan 0.000 0.417 73 F N 2.649 122.644 119.950 0.074 0.000 2.375 73 F HA 0.386 4.907 4.527 -0.009 0.000 0.333 73 F C 0.632 176.465 175.800 0.054 0.000 1.104 73 F CA -0.139 57.907 58.000 0.076 0.000 1.149 73 F CB 1.067 40.163 39.000 0.160 0.000 1.190 73 F HN 0.382 nan 8.300 nan 0.000 0.533 74 D N 0.220 120.716 120.400 0.160 0.000 2.837 74 D HA 0.354 4.987 4.640 -0.011 0.000 0.220 74 D C -1.288 175.050 176.300 0.062 0.000 1.236 74 D CA -0.358 53.679 54.000 0.061 0.000 0.838 74 D CB 2.181 42.901 40.800 -0.134 0.000 1.647 74 D HN 0.560 nan 8.370 nan 0.000 0.486 75 T N -0.603 114.008 114.554 0.095 0.000 2.916 75 T HA 0.765 5.108 4.350 -0.011 0.000 0.292 75 T C -0.618 174.153 174.700 0.118 0.000 1.055 75 T CA -0.839 61.301 62.100 0.068 0.000 1.009 75 T CB 1.503 70.384 68.868 0.022 0.000 1.118 75 T HN 0.108 nan 8.240 nan 0.000 0.497 76 S N 1.090 116.857 115.700 0.111 0.000 2.664 76 S HA 0.500 4.963 4.470 -0.011 0.000 0.262 76 S C 0.283 174.938 174.600 0.092 0.000 1.229 76 S CA -0.897 57.365 58.200 0.102 0.000 1.151 76 S CB 0.763 64.002 63.200 0.065 0.000 1.054 76 S HN 0.894 nan 8.310 nan 0.000 0.483 77 S N 0.840 116.611 115.700 0.119 0.000 3.533 77 S HA -0.257 4.206 4.470 -0.011 0.000 0.347 77 S C 0.617 175.238 174.600 0.035 0.000 1.101 77 S CA 0.730 58.992 58.200 0.103 0.000 1.009 77 S CB -1.737 61.501 63.200 0.063 0.000 0.916 77 S HN 0.846 nan 8.310 nan 0.000 0.496 78 Y N -0.253 119.963 120.300 -0.140 0.000 2.384 78 Y HA -0.074 4.470 4.550 -0.010 0.000 0.289 78 Y C 1.271 176.868 175.900 -0.505 0.000 1.152 78 Y CA 1.732 59.590 58.100 -0.404 0.000 1.258 78 Y CB -0.067 38.009 38.460 -0.640 0.000 0.979 78 Y HN 0.607 nan 8.280 nan 0.000 0.549 79 W N 0.380 121.703 121.300 0.039 0.000 3.220 79 W HA 0.237 4.891 4.660 -0.011 0.000 0.328 79 W C 0.478 176.985 176.519 -0.021 0.000 1.205 79 W CA -0.625 56.720 57.345 0.000 0.000 1.773 79 W CB 0.046 29.562 29.460 0.095 0.000 1.086 79 W HN -0.346 nan 8.180 nan 0.000 0.622 80 K N 1.194 121.662 120.400 0.113 0.000 2.402 80 K HA 0.365 4.679 4.320 -0.011 0.000 0.285 80 K C 0.953 177.565 176.600 0.019 0.000 1.054 80 K CA 1.353 57.683 56.287 0.073 0.000 1.001 80 K CB 0.137 32.663 32.500 0.044 0.000 0.946 80 K HN 0.160 nan 8.250 nan 0.000 0.473 81 G N 3.081 111.906 108.800 0.041 0.000 3.382 81 G HA2 -0.182 3.772 3.960 -0.011 0.000 0.214 81 G HA3 -0.182 3.772 3.960 -0.011 0.000 0.214 81 G C 0.551 175.473 174.900 0.037 0.000 1.025 81 G CA -0.191 44.918 45.100 0.016 0.000 0.869 81 G HN 0.514 nan 8.290 nan 0.000 0.458 82 L N 1.396 122.662 121.223 0.072 0.000 2.509 82 L HA 0.466 4.800 4.340 -0.011 0.000 0.222 82 L C 1.985 178.896 176.870 0.068 0.000 1.123 82 L CA 0.866 55.752 54.840 0.077 0.000 0.856 82 L CB 0.139 42.269 42.059 0.118 0.000 0.985 82 L HN 0.850 nan 8.230 nan 0.000 0.456 83 G N 0.800 109.644 108.800 0.073 0.000 2.198 83 G HA2 -0.245 3.709 3.960 -0.011 0.000 0.257 83 G HA3 -0.245 3.709 3.960 -0.011 0.000 0.257 83 G C 0.141 175.083 174.900 0.069 0.000 1.042 83 G CA 0.116 45.255 45.100 0.063 0.000 0.791 83 G HN 0.218 nan 8.290 nan 0.000 0.502 84 L N -0.587 120.692 121.223 0.092 0.000 2.657 84 L HA 0.719 5.053 4.340 -0.011 0.000 0.240 84 L C 1.139 178.073 176.870 0.108 0.000 1.151 84 L CA -0.858 54.033 54.840 0.086 0.000 0.831 84 L CB 0.639 42.741 42.059 0.071 0.000 1.539 84 L HN 0.127 nan 8.230 nan 0.000 0.511 85 S N -0.685 115.091 115.700 0.127 0.000 2.578 85 S HA 0.497 4.961 4.470 -0.011 0.000 0.283 85 S C -2.256 172.442 174.600 0.164 0.000 1.195 85 S CA -0.921 57.373 58.200 0.157 0.000 1.050 85 S CB 1.357 64.670 63.200 0.188 0.000 1.012 85 S HN 0.315 nan 8.310 nan 0.000 0.511 86 P HA 0.504 nan 4.420 nan 0.000 0.278 86 P C -1.288 176.128 177.300 0.193 0.000 1.238 86 P CA -0.342 62.857 63.100 0.165 0.000 0.794 86 P CB 0.294 32.082 31.700 0.147 0.000 0.955 87 F N 1.580 121.476 119.950 -0.090 0.000 3.240 87 F HA 0.183 4.704 4.527 -0.010 0.000 0.370 87 F C -0.912 174.852 175.800 -0.060 0.000 1.271 87 F CA -0.904 56.977 58.000 -0.198 0.000 1.224 87 F CB 0.279 38.799 39.000 -0.801 0.000 1.624 87 F HN 0.359 nan 8.300 nan 0.000 0.658 88 H N 4.659 123.485 119.070 -0.407 0.000 3.289 88 H HA 0.319 4.868 4.556 -0.012 0.000 0.248 88 H C -0.433 174.553 175.328 -0.570 0.000 1.175 88 H CA 1.068 56.928 56.048 -0.313 0.000 1.496 88 H CB 0.292 29.942 29.762 -0.187 0.000 1.571 88 H HN 0.680 nan 8.280 nan 0.000 0.495 89 E N 4.792 124.641 120.200 -0.585 0.000 2.293 89 E HA 0.319 4.663 4.350 -0.011 0.000 0.270 89 E C -1.612 174.716 176.600 -0.454 0.000 0.879 89 E CA -1.207 54.807 56.400 -0.643 0.000 0.756 89 E CB 1.481 30.923 29.700 -0.431 0.000 1.208 89 E HN 0.612 nan 8.360 nan 0.000 0.428 90 Y N 0.292 120.224 120.300 -0.612 0.000 2.581 90 Y HA 0.794 5.336 4.550 -0.012 0.000 0.337 90 Y C -1.685 173.880 175.900 -0.558 0.000 1.108 90 Y CA -1.040 56.746 58.100 -0.524 0.000 1.033 90 Y CB 0.795 39.077 38.460 -0.297 0.000 1.318 90 Y HN 0.505 nan 8.280 nan 0.000 0.459 91 A N 1.963 124.671 122.820 -0.187 0.000 2.435 91 A HA 0.840 5.154 4.320 -0.011 0.000 0.296 91 A C -1.475 176.207 177.584 0.164 0.000 1.147 91 A CA -0.728 51.255 52.037 -0.091 0.000 0.775 91 A CB 1.486 20.386 19.000 -0.167 0.000 1.340 91 A HN 0.799 nan 8.150 nan 0.000 0.427 92 D N -0.487 119.975 120.400 0.104 0.000 2.547 92 D HA 0.585 5.218 4.640 -0.011 0.000 0.231 92 D C -1.317 175.056 176.300 0.121 0.000 1.099 92 D CA -0.124 53.925 54.000 0.083 0.000 0.901 92 D CB 2.244 43.017 40.800 -0.046 0.000 1.478 92 D HN 0.274 nan 8.370 nan 0.000 0.471 93 V N 0.587 120.585 119.914 0.139 0.000 2.760 93 V HA 0.483 4.596 4.120 -0.011 0.000 0.309 93 V C -0.458 175.766 176.094 0.217 0.000 1.077 93 V CA -0.811 61.611 62.300 0.202 0.000 0.910 93 V CB 2.311 34.297 31.823 0.272 0.000 1.008 93 V HN 0.348 nan 8.190 nan 0.000 0.424 94 V N 5.295 125.356 119.914 0.245 0.000 2.488 94 V HA 0.590 4.704 4.120 -0.011 0.000 0.293 94 V C -0.708 175.595 176.094 0.348 0.000 1.027 94 V CA -0.431 62.009 62.300 0.233 0.000 0.862 94 V CB 1.149 33.058 31.823 0.143 0.000 1.008 94 V HN 0.802 nan 8.190 nan 0.000 0.428 95 F N 1.428 121.469 119.950 0.151 0.000 2.639 95 F HA 0.909 5.432 4.527 -0.007 0.000 0.339 95 F C 0.037 175.928 175.800 0.151 0.000 1.071 95 F CA -1.407 56.683 58.000 0.149 0.000 0.994 95 F CB 1.376 40.472 39.000 0.160 0.000 1.341 95 F HN 0.190 nan 8.300 nan 0.000 0.498 96 T N 1.683 116.346 114.554 0.182 0.000 2.788 96 T HA 0.696 5.039 4.350 -0.011 0.000 0.296 96 T C -0.270 174.495 174.700 0.108 0.000 1.009 96 T CA -0.417 61.702 62.100 0.033 0.000 0.949 96 T CB 0.765 69.668 68.868 0.057 0.000 0.946 96 T HN 0.918 nan 8.240 nan 0.000 0.453 97 A N 3.748 126.539 122.820 -0.047 0.000 2.363 97 A HA 0.521 4.834 4.320 -0.011 0.000 0.270 97 A C 0.896 178.519 177.584 0.065 0.000 1.121 97 A CA -0.586 51.426 52.037 -0.041 0.000 0.800 97 A CB -0.102 18.646 19.000 -0.419 0.000 1.052 97 A HN 0.945 nan 8.150 nan 0.000 0.493 98 N N 1.341 120.210 118.700 0.282 0.000 2.721 98 N HA -0.158 4.576 4.740 -0.011 0.000 0.249 98 N C -0.192 175.416 175.510 0.164 0.000 1.072 98 N CA 1.032 54.239 53.050 0.262 0.000 0.710 98 N CB -0.833 37.798 38.487 0.240 0.000 0.993 98 N HN 0.957 nan 8.380 nan 0.000 0.547 99 D N 0.131 120.618 120.400 0.145 0.000 2.652 99 D HA 0.024 4.658 4.640 -0.011 0.000 0.247 99 D C -0.197 176.150 176.300 0.078 0.000 1.232 99 D CA 0.401 54.454 54.000 0.089 0.000 0.863 99 D CB -0.477 40.367 40.800 0.072 0.000 1.023 99 D HN 0.397 nan 8.370 nan 0.000 0.474 100 S N -2.158 113.594 115.700 0.088 0.000 2.585 100 S HA 0.441 4.904 4.470 -0.011 0.000 0.335 100 S C 0.307 174.948 174.600 0.068 0.000 0.747 100 S CA -0.382 57.853 58.200 0.059 0.000 0.747 100 S CB 0.416 63.647 63.200 0.051 0.000 1.052 100 S HN 0.959 nan 8.310 nan 0.000 0.522 101 G N 3.017 111.824 108.800 0.012 0.000 2.527 101 G HA2 0.020 3.974 3.960 -0.011 0.000 0.268 101 G HA3 0.020 3.974 3.960 -0.011 0.000 0.268 101 G C -0.767 174.181 174.900 0.079 0.000 1.175 101 G CA 0.398 45.469 45.100 -0.048 0.000 0.962 101 G HN 1.701 nan 8.290 nan 0.000 0.560 102 H N 0.279 119.411 119.070 0.104 0.000 2.974 102 H HA 0.846 5.396 4.556 -0.011 0.000 0.366 102 H C 0.556 175.985 175.328 0.167 0.000 1.155 102 H CA -0.234 55.909 56.048 0.157 0.000 1.186 102 H CB 1.845 31.691 29.762 0.140 0.000 1.799 102 H HN 0.805 nan 8.280 nan 0.000 0.541 103 R N -0.169 120.568 120.500 0.395 0.000 2.929 103 R HA 0.467 4.801 4.340 -0.011 0.000 0.259 103 R C -0.994 175.570 176.300 0.439 0.000 1.141 103 R CA -0.760 55.492 56.100 0.253 0.000 0.991 103 R CB 2.157 32.480 30.300 0.039 0.000 1.287 103 R HN 0.580 nan 8.270 nan 0.000 0.450 104 H N 0.190 119.239 119.070 -0.035 0.000 2.609 104 H HA 0.341 4.890 4.556 -0.011 0.000 0.344 104 H C -1.260 173.956 175.328 -0.186 0.000 1.040 104 H CA -0.610 55.447 56.048 0.014 0.000 1.216 104 H CB 1.501 31.260 29.762 -0.005 0.000 1.529 104 H HN 0.324 nan 8.280 nan 0.000 0.519 105 Y N 1.060 121.391 120.300 0.052 0.000 2.446 105 Y HA 0.291 4.836 4.550 -0.009 0.000 0.338 105 Y C 0.324 176.166 175.900 -0.097 0.000 1.055 105 Y CA -0.690 57.394 58.100 -0.027 0.000 1.101 105 Y CB 2.151 40.588 38.460 -0.039 0.000 1.221 105 Y HN 0.456 nan 8.280 nan 0.000 0.460 106 T N 4.724 119.286 114.554 0.014 0.000 2.930 106 T HA 0.391 4.735 4.350 -0.011 0.000 0.313 106 T C -0.652 174.038 174.700 -0.016 0.000 1.019 106 T CA -0.496 61.599 62.100 -0.008 0.000 1.004 106 T CB 0.127 68.989 68.868 -0.011 0.000 0.987 106 T HN 0.283 nan 8.240 nan 0.000 0.456 107 I N 3.458 124.032 120.570 0.007 0.000 2.269 107 I HA 0.373 4.536 4.170 -0.011 0.000 0.293 107 I C 0.857 177.043 176.117 0.116 0.000 1.106 107 I CA -0.656 60.681 61.300 0.061 0.000 1.248 107 I CB -0.344 37.745 38.000 0.148 0.000 1.444 107 I HN 0.607 nan 8.210 nan 0.000 0.497 108 A N 5.826 128.657 122.820 0.019 0.000 2.320 108 A HA 0.751 5.065 4.320 -0.011 0.000 0.287 108 A C 0.274 177.772 177.584 -0.144 0.000 1.181 108 A CA -0.328 51.684 52.037 -0.042 0.000 0.831 108 A CB 0.498 19.475 19.000 -0.039 0.000 1.102 108 A HN 0.781 nan 8.150 nan 0.000 0.513 109 A N 2.063 124.699 122.820 -0.307 0.000 2.374 109 A HA 0.733 5.046 4.320 -0.011 0.000 0.317 109 A C -1.116 176.250 177.584 -0.363 0.000 1.094 109 A CA -0.494 51.234 52.037 -0.515 0.000 0.765 109 A CB 1.233 19.457 19.000 -1.293 0.000 1.268 109 A HN 1.500 nan 8.150 nan 0.000 0.438 110 L N 2.626 123.661 121.223 -0.313 0.000 2.372 110 L HA 0.607 4.940 4.340 -0.011 0.000 0.273 110 L C -1.217 175.477 176.870 -0.293 0.000 0.989 110 L CA -0.206 54.501 54.840 -0.222 0.000 0.841 110 L CB 0.983 42.969 42.059 -0.121 0.000 1.225 110 L HN 0.631 nan 8.230 nan 0.000 0.414 111 L N 3.747 124.810 121.223 -0.266 0.000 2.343 111 L HA 0.781 5.114 4.340 -0.011 0.000 0.275 111 L C 0.143 177.068 176.870 0.092 0.000 1.056 111 L CA -0.372 54.312 54.840 -0.260 0.000 0.804 111 L CB 1.545 43.458 42.059 -0.243 0.000 1.203 111 L HN 0.642 nan 8.230 nan 0.000 0.440 112 S N 0.741 116.456 115.700 0.024 0.000 2.550 112 S HA 0.341 4.804 4.470 -0.011 0.000 0.270 112 S C -2.154 172.292 174.600 -0.257 0.000 1.145 112 S CA -0.677 57.400 58.200 -0.205 0.000 0.852 112 S CB 2.325 65.459 63.200 -0.110 0.000 1.119 112 S HN 0.330 nan 8.310 nan 0.000 0.465 113 P HA -0.050 nan 4.420 nan 0.000 0.216 113 P C 0.346 177.538 177.300 -0.180 0.000 1.154 113 P CA 1.612 64.395 63.100 -0.528 0.000 0.865 113 P CB 0.072 31.487 31.700 -0.475 0.000 0.789 114 F N -2.762 117.203 119.950 0.025 0.000 2.706 114 F HA 0.302 4.822 4.527 -0.010 0.000 0.313 114 F C 0.926 176.831 175.800 0.175 0.000 1.096 114 F CA -0.019 58.067 58.000 0.144 0.000 1.219 114 F CB 0.542 39.509 39.000 -0.054 0.000 1.051 114 F HN -0.252 nan 8.300 nan 0.000 0.568 115 S N -0.640 115.240 115.700 0.300 0.000 2.536 115 S HA 0.639 5.102 4.470 -0.011 0.000 0.287 115 S C -1.700 173.075 174.600 0.292 0.000 1.101 115 S CA -0.240 58.118 58.200 0.264 0.000 0.950 115 S CB 0.871 64.151 63.200 0.133 0.000 1.056 115 S HN 0.017 nan 8.310 nan 0.000 0.481 116 Y N 1.522 121.851 120.300 0.049 0.000 2.406 116 Y HA 0.606 5.150 4.550 -0.010 0.000 0.340 116 Y C 0.075 175.973 175.900 -0.004 0.000 0.975 116 Y CA -0.603 57.507 58.100 0.016 0.000 1.056 116 Y CB 2.247 40.721 38.460 0.023 0.000 1.210 116 Y HN 0.587 nan 8.280 nan 0.000 0.448 117 S N 2.337 118.056 115.700 0.033 0.000 2.561 117 S HA 0.735 5.198 4.470 -0.011 0.000 0.303 117 S C -0.933 173.641 174.600 -0.043 0.000 1.110 117 S CA -0.430 57.775 58.200 0.008 0.000 1.034 117 S CB 0.543 63.729 63.200 -0.023 0.000 1.010 117 S HN 0.719 nan 8.310 nan 0.000 0.482 118 T N 1.641 116.198 114.554 0.005 0.000 2.879 118 T HA 0.668 5.012 4.350 -0.011 0.000 0.290 118 T C -0.742 173.966 174.700 0.014 0.000 0.993 118 T CA -0.593 61.503 62.100 -0.007 0.000 0.975 118 T CB 1.380 70.306 68.868 0.096 0.000 0.981 118 T HN 0.439 nan 8.240 nan 0.000 0.439 119 T N 2.768 117.317 114.554 -0.009 0.000 2.824 119 T HA 0.731 5.075 4.350 -0.011 0.000 0.282 119 T C -0.214 174.476 174.700 -0.016 0.000 0.993 119 T CA -0.719 61.378 62.100 -0.006 0.000 0.967 119 T CB 1.417 70.277 68.868 -0.014 0.000 0.960 119 T HN 1.047 nan 8.240 nan 0.000 0.441 120 A N 2.973 125.777 122.820 -0.027 0.000 2.258 120 A HA 0.676 4.990 4.320 -0.011 0.000 0.316 120 A C -0.257 177.300 177.584 -0.045 0.000 1.279 120 A CA -0.592 51.405 52.037 -0.067 0.000 0.876 120 A CB 0.465 19.389 19.000 -0.127 0.000 1.170 120 A HN 0.690 nan 8.150 nan 0.000 0.520 121 V N 4.494 124.378 119.914 -0.051 0.000 2.333 121 V HA 0.271 4.384 4.120 -0.011 0.000 0.274 121 V C -0.029 176.007 176.094 -0.098 0.000 1.028 121 V CA -0.311 61.958 62.300 -0.052 0.000 0.851 121 V CB 1.122 32.923 31.823 -0.037 0.000 1.000 121 V HN 0.635 nan 8.190 nan 0.000 0.456 122 V N 5.382 125.221 119.914 -0.125 0.000 2.532 122 V HA 0.794 4.908 4.120 -0.011 0.000 0.295 122 V C 0.229 176.217 176.094 -0.176 0.000 1.041 122 V CA -0.005 62.137 62.300 -0.263 0.000 0.926 122 V CB 1.856 33.529 31.823 -0.250 0.000 0.992 122 V HN 1.057 nan 8.190 nan 0.000 0.457 123 S N 0.000 115.582 115.700 -0.196 0.000 2.498 123 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 123 S CA 0.000 58.136 58.200 -0.106 0.000 1.107 123 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517