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 2hrl_1_A DATA FIRST_RESID 25 DATA SEQUENCE DYSLTMQSSV TVQEGMCVHV RcSFSYPVXX XXDSDPVHGY WFRAGNDISW DATA SEQUENCE KAPVATNNPA WAVQEETRDR FHLLGDPQTK NcTLSIRDAR MSDAGRYFFR DATA SEQUENCE MEKGNIKWNY KYDQLSVNVT 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 25 D HA 0.000 nan 4.640 nan 0.000 0.175 25 D C 0.000 176.127 176.300 -0.288 0.000 2.045 25 D CA 0.000 53.905 54.000 -0.159 0.000 0.868 25 D CB 0.000 40.678 40.800 -0.204 0.000 0.688 26 Y N 1.497 121.656 120.300 -0.236 0.000 2.328 26 Y HA 0.582 5.127 4.550 -0.009 0.000 0.337 26 Y C 0.658 176.620 175.900 0.104 0.000 1.008 26 Y CA -0.248 57.697 58.100 -0.258 0.000 1.129 26 Y CB 2.218 39.901 38.460 -1.296 0.000 1.185 26 Y HN 0.451 nan 8.280 nan 0.000 0.476 27 S N 3.659 119.637 115.700 0.463 0.000 2.579 27 S HA 0.823 5.288 4.470 -0.009 0.000 0.272 27 S C -1.747 173.063 174.600 0.350 0.000 1.141 27 S CA -0.939 57.506 58.200 0.409 0.000 0.843 27 S CB 1.982 65.306 63.200 0.208 0.000 1.122 27 S HN 0.676 nan 8.310 nan 0.000 0.468 28 L N 0.986 122.367 121.223 0.264 0.000 2.464 28 L HA 0.720 5.055 4.340 -0.009 0.000 0.266 28 L C -1.381 175.570 176.870 0.135 0.000 0.965 28 L CA -0.128 54.771 54.840 0.099 0.000 0.833 28 L CB 2.352 44.405 42.059 -0.010 0.000 1.296 28 L HN 0.921 nan 8.230 nan 0.000 0.405 29 T N 6.195 120.805 114.554 0.092 0.000 2.809 29 T HA 0.670 5.015 4.350 -0.009 0.000 0.296 29 T C -0.702 174.051 174.700 0.088 0.000 1.015 29 T CA -0.232 61.920 62.100 0.086 0.000 0.954 29 T CB 0.797 69.697 68.868 0.053 0.000 0.950 29 T HN 0.641 nan 8.240 nan 0.000 0.450 30 M N 3.298 122.962 119.600 0.107 0.000 2.605 30 M HA 0.277 4.752 4.480 -0.009 0.000 0.281 30 M C -1.248 175.118 176.300 0.109 0.000 1.166 30 M CA -0.805 54.562 55.300 0.112 0.000 0.875 30 M CB 1.899 34.599 32.600 0.166 0.000 1.732 30 M HN 0.660 nan 8.290 nan 0.000 0.504 31 Q N 1.728 121.579 119.800 0.086 0.000 2.474 31 Q HA 0.220 4.555 4.340 -0.009 0.000 0.256 31 Q C -0.453 175.611 176.000 0.106 0.000 1.048 31 Q CA 0.285 56.136 55.803 0.080 0.000 0.922 31 Q CB 0.704 29.475 28.738 0.055 0.000 1.288 31 Q HN 0.762 nan 8.270 nan 0.000 0.484 32 S N 0.443 116.204 115.700 0.102 0.000 2.425 32 S HA 0.011 4.476 4.470 -0.009 0.000 0.225 32 S C 0.483 175.151 174.600 0.114 0.000 1.024 32 S CA 0.604 58.877 58.200 0.121 0.000 0.951 32 S CB 0.122 63.387 63.200 0.109 0.000 0.796 32 S HN 0.792 nan 8.310 nan 0.000 0.498 33 S N -0.409 115.341 115.700 0.085 0.000 2.618 33 S HA 0.778 5.242 4.470 -0.009 0.000 0.277 33 S C -1.197 173.432 174.600 0.048 0.000 1.138 33 S CA -0.718 57.527 58.200 0.075 0.000 0.844 33 S CB 2.028 65.270 63.200 0.070 0.000 1.127 33 S HN 0.044 nan 8.310 nan 0.000 0.474 34 V N 0.818 120.754 119.914 0.038 0.000 2.971 34 V HA 0.769 4.884 4.120 -0.009 0.000 0.309 34 V C -1.276 174.824 176.094 0.011 0.000 1.130 34 V CA -0.128 62.179 62.300 0.012 0.000 0.964 34 V CB 2.397 34.211 31.823 -0.016 0.000 1.029 34 V HN 1.171 nan 8.190 nan 0.000 0.427 35 T N 4.811 119.366 114.554 0.001 0.000 2.812 35 T HA 0.609 4.954 4.350 -0.009 0.000 0.282 35 T C -1.079 173.612 174.700 -0.016 0.000 0.990 35 T CA -0.279 61.822 62.100 0.001 0.000 0.960 35 T CB 1.454 70.326 68.868 0.006 0.000 0.948 35 T HN 0.726 nan 8.240 nan 0.000 0.438 36 V N 4.220 124.122 119.914 -0.021 0.000 2.656 36 V HA 0.448 4.563 4.120 -0.009 0.000 0.307 36 V C -0.625 175.455 176.094 -0.024 0.000 1.051 36 V CA -0.837 61.443 62.300 -0.035 0.000 0.893 36 V CB 1.997 33.785 31.823 -0.060 0.000 0.999 36 V HN 0.899 nan 8.190 nan 0.000 0.426 37 Q N 3.885 123.670 119.800 -0.026 0.000 2.392 37 Q HA 0.253 4.588 4.340 -0.009 0.000 0.262 37 Q C -0.165 175.823 176.000 -0.021 0.000 1.003 37 Q CA -0.155 55.636 55.803 -0.019 0.000 0.888 37 Q CB 0.762 29.488 28.738 -0.020 0.000 1.260 37 Q HN 0.648 nan 8.270 nan 0.000 0.435 38 E N 0.263 120.457 120.200 -0.011 0.000 2.568 38 E HA -0.107 4.238 4.350 -0.009 0.000 0.262 38 E C 0.797 177.387 176.600 -0.016 0.000 0.961 38 E CA 1.131 57.525 56.400 -0.010 0.000 0.945 38 E CB 0.213 29.912 29.700 -0.002 0.000 0.924 38 E HN 0.973 nan 8.360 nan 0.000 0.467 39 G N 2.511 111.299 108.800 -0.019 0.000 2.225 39 G HA2 -0.262 3.693 3.960 -0.009 0.000 0.254 39 G HA3 -0.262 3.693 3.960 -0.009 0.000 0.254 39 G C 0.429 175.309 174.900 -0.034 0.000 0.988 39 G CA 0.411 45.497 45.100 -0.022 0.000 0.625 39 G HN 0.368 nan 8.290 nan 0.000 0.527 40 M N -0.075 119.499 119.600 -0.043 0.000 2.369 40 M HA 0.592 5.067 4.480 -0.009 0.000 0.291 40 M C 0.441 176.697 176.300 -0.074 0.000 1.178 40 M CA -0.339 54.928 55.300 -0.056 0.000 0.996 40 M CB 0.869 33.436 32.600 -0.055 0.000 1.472 40 M HN 0.189 nan 8.290 nan 0.000 0.496 41 C N 0.592 119.838 119.300 -0.089 0.000 2.456 41 C HA 0.807 5.262 4.460 -0.009 0.000 0.325 41 C C -0.088 174.833 174.990 -0.116 0.000 1.217 41 C CA -0.861 58.095 59.018 -0.103 0.000 1.687 41 C CB 1.749 29.423 27.740 -0.109 0.000 2.270 41 C HN 0.663 nan 8.230 nan 0.000 0.499 42 V N 2.842 122.697 119.914 -0.099 0.000 2.709 42 V HA 0.549 4.664 4.120 -0.009 0.000 0.308 42 V C -1.399 174.725 176.094 0.050 0.000 1.062 42 V CA -0.191 62.063 62.300 -0.077 0.000 0.901 42 V CB 1.729 33.491 31.823 -0.101 0.000 1.003 42 V HN 0.958 nan 8.190 nan 0.000 0.425 43 H N 3.891 122.884 119.070 -0.129 0.000 2.466 43 H HA 0.684 5.235 4.556 -0.009 0.000 0.338 43 H C -0.654 174.605 175.328 -0.116 0.000 1.091 43 H CA -0.545 55.428 56.048 -0.125 0.000 1.207 43 H CB 1.980 31.686 29.762 -0.093 0.000 1.466 43 H HN 0.411 nan 8.280 nan 0.000 0.493 44 V N 4.712 124.599 119.914 -0.046 0.000 2.407 44 V HA 0.259 4.374 4.120 -0.009 0.000 0.291 44 V C 0.203 176.270 176.094 -0.045 0.000 1.018 44 V CA -1.080 61.184 62.300 -0.060 0.000 0.842 44 V CB 1.130 32.879 31.823 -0.123 0.000 0.996 44 V HN 0.749 nan 8.190 nan 0.000 0.426 45 R N 4.379 124.875 120.500 -0.005 0.000 2.522 45 R HA 0.490 4.825 4.340 -0.009 0.000 0.284 45 R C -0.237 176.079 176.300 0.026 0.000 1.032 45 R CA 0.008 56.111 56.100 0.006 0.000 1.049 45 R CB 0.485 30.793 30.300 0.013 0.000 0.956 45 R HN 0.838 nan 8.270 nan 0.000 0.422 46 c N 1.091 119.710 118.600 0.032 0.000 3.311 46 c HA 0.858 5.423 4.570 -0.009 0.000 0.325 46 c C -0.932 173.176 174.090 0.030 0.000 1.352 46 c CA -0.208 56.151 56.329 0.050 0.000 1.308 46 c CB 1.519 44.093 42.510 0.106 0.000 1.619 46 c HN 1.154 nan 8.230 nan 0.000 0.469 47 S N 0.512 116.231 115.700 0.031 0.000 2.607 47 S HA 0.950 5.415 4.470 -0.009 0.000 0.273 47 S C -1.034 173.603 174.600 0.063 0.000 1.148 47 S CA -0.461 57.745 58.200 0.010 0.000 0.833 47 S CB 1.601 64.768 63.200 -0.054 0.000 1.130 47 S HN 2.282 nan 8.310 nan 0.000 0.470 48 F N -1.376 118.500 119.950 -0.124 0.000 2.664 48 F HA 0.929 5.451 4.527 -0.009 0.000 0.317 48 F C -0.581 175.221 175.800 0.004 0.000 1.108 48 F CA -0.832 57.092 58.000 -0.127 0.000 0.957 48 F CB 1.386 40.198 39.000 -0.314 0.000 1.365 48 F HN 0.762 nan 8.300 nan 0.000 0.475 49 S N 0.285 116.102 115.700 0.195 0.000 2.556 49 S HA 0.817 5.282 4.470 -0.009 0.000 0.271 49 S C -1.948 172.761 174.600 0.181 0.000 1.135 49 S CA -0.616 57.576 58.200 -0.013 0.000 0.858 49 S CB 1.386 64.517 63.200 -0.115 0.000 1.114 49 S HN 1.006 nan 8.310 nan 0.000 0.468 50 Y N 0.345 120.592 120.300 -0.089 0.000 2.609 50 Y HA 0.770 5.315 4.550 -0.008 0.000 0.336 50 Y C -2.998 172.661 175.900 -0.402 0.000 1.129 50 Y CA -2.375 55.482 58.100 -0.406 0.000 1.040 50 Y CB 0.134 38.532 38.460 -0.103 0.000 1.310 50 Y HN 0.415 nan 8.280 nan 0.000 0.460 51 P HA 0.205 nan 4.420 nan 0.000 0.274 51 P C 0.014 177.269 177.300 -0.074 0.000 1.237 51 P CA -0.322 62.628 63.100 -0.250 0.000 0.793 51 P CB 1.674 33.225 31.700 -0.248 0.000 0.977 58 S N 0.212 115.925 115.700 0.022 0.000 2.481 58 S HA 0.076 4.541 4.470 -0.009 0.000 0.231 58 S C 0.447 175.050 174.600 0.006 0.000 0.996 58 S CA 0.661 58.870 58.200 0.016 0.000 0.942 58 S CB -0.237 62.972 63.200 0.015 0.000 0.768 58 S HN 0.496 nan 8.310 nan 0.000 0.520 59 D N 4.257 124.658 120.400 0.002 0.000 2.458 59 D HA 0.256 4.891 4.640 -0.009 0.000 0.243 59 D C -2.520 173.747 176.300 -0.056 0.000 1.146 59 D CA -1.213 52.773 54.000 -0.023 0.000 0.877 59 D CB 0.554 41.342 40.800 -0.021 0.000 1.176 59 D HN 0.217 nan 8.370 nan 0.000 0.461 60 P HA 0.012 nan 4.420 nan 0.000 0.268 60 P C -0.405 176.725 177.300 -0.284 0.000 1.205 60 P CA -0.277 62.710 63.100 -0.188 0.000 0.771 60 P CB 0.671 32.215 31.700 -0.260 0.000 0.858 61 V N 4.471 124.297 119.914 -0.146 0.000 2.385 61 V HA 0.128 4.243 4.120 -0.009 0.000 0.269 61 V C 0.278 176.333 176.094 -0.064 0.000 1.043 61 V CA -0.126 62.135 62.300 -0.065 0.000 0.906 61 V CB -0.541 31.357 31.823 0.124 0.000 0.995 61 V HN 0.554 nan 8.190 nan 0.000 0.467 62 H N 2.680 121.756 119.070 0.009 0.000 2.517 62 H HA 0.619 5.170 4.556 -0.008 0.000 0.317 62 H C 0.547 175.705 175.328 -0.284 0.000 1.080 62 H CA -0.192 55.768 56.048 -0.148 0.000 1.301 62 H CB 1.621 31.317 29.762 -0.111 0.000 1.425 62 H HN 0.821 nan 8.280 nan 0.000 0.471 63 G N 2.302 110.929 108.800 -0.287 0.000 2.420 63 G HA2 0.451 4.406 3.960 -0.009 0.000 0.331 63 G HA3 0.451 4.406 3.960 -0.009 0.000 0.331 63 G C -1.649 172.790 174.900 -0.768 0.000 1.168 63 G CA -0.433 44.407 45.100 -0.433 0.000 0.936 63 G HN 0.481 nan 8.290 nan 0.000 0.479 64 Y N -0.628 119.349 120.300 -0.537 0.000 2.457 64 Y HA 0.493 5.037 4.550 -0.009 0.000 0.343 64 Y C -0.890 174.675 175.900 -0.559 0.000 0.994 64 Y CA -1.012 56.814 58.100 -0.455 0.000 1.031 64 Y CB 2.030 40.226 38.460 -0.440 0.000 1.246 64 Y HN 0.593 nan 8.280 nan 0.000 0.449 65 W N 3.300 124.492 121.300 -0.180 0.000 2.469 65 W HA 0.681 5.335 4.660 -0.009 0.000 0.320 65 W C -1.277 174.957 176.519 -0.475 0.000 1.086 65 W CA -0.456 56.806 57.345 -0.138 0.000 1.211 65 W CB 1.087 30.562 29.460 0.024 0.000 1.298 65 W HN 0.283 nan 8.180 nan 0.000 0.525 66 F N 1.773 121.618 119.950 -0.176 0.000 2.563 66 F HA 0.437 4.959 4.527 -0.009 0.000 0.316 66 F C 0.287 175.958 175.800 -0.216 0.000 1.076 66 F CA -1.434 56.334 58.000 -0.387 0.000 0.921 66 F CB 1.595 40.004 39.000 -0.985 0.000 1.209 66 F HN 0.055 nan 8.300 nan 0.000 0.462 67 R N 2.023 122.532 120.500 0.015 0.000 2.401 67 R HA 0.599 4.934 4.340 -0.009 0.000 0.299 67 R C -0.587 175.663 176.300 -0.083 0.000 1.064 67 R CA -0.021 55.942 56.100 -0.228 0.000 1.000 67 R CB 0.278 30.428 30.300 -0.250 0.000 0.973 67 R HN 0.731 nan 8.270 nan 0.000 0.438 68 A N 2.733 125.538 122.820 -0.025 0.000 2.287 68 A HA 0.728 5.043 4.320 -0.009 0.000 0.273 68 A C 0.314 177.872 177.584 -0.044 0.000 1.091 68 A CA 0.361 52.466 52.037 0.113 0.000 0.817 68 A CB 0.586 19.695 19.000 0.180 0.000 1.069 68 A HN 0.984 nan 8.150 nan 0.000 0.492 69 G N -0.385 108.380 108.800 -0.059 0.000 2.345 69 G HA2 0.213 4.168 3.960 -0.009 0.000 0.285 69 G HA3 0.213 4.168 3.960 -0.009 0.000 0.285 69 G C 0.106 174.959 174.900 -0.080 0.000 1.297 69 G CA 0.100 45.157 45.100 -0.072 0.000 0.875 69 G HN 1.042 nan 8.290 nan 0.000 0.506 70 N N -0.316 118.346 118.700 -0.064 0.000 2.494 70 N HA 0.042 4.777 4.740 -0.009 0.000 0.182 70 N C -0.113 175.364 175.510 -0.054 0.000 1.076 70 N CA 1.355 54.373 53.050 -0.054 0.000 0.908 70 N CB 0.717 39.181 38.487 -0.039 0.000 0.967 70 N HN 0.432 nan 8.380 nan 0.000 0.449 71 D N 0.776 121.134 120.400 -0.070 0.000 2.517 71 D HA 0.235 4.869 4.640 -0.009 0.000 0.263 71 D C -0.617 175.604 176.300 -0.131 0.000 1.233 71 D CA -0.546 53.413 54.000 -0.069 0.000 0.849 71 D CB 0.237 41.010 40.800 -0.046 0.000 1.261 71 D HN -0.067 nan 8.370 nan 0.000 0.516 72 I N 1.544 121.977 120.570 -0.228 0.000 2.668 72 I HA 0.013 4.178 4.170 -0.009 0.000 0.285 72 I C 0.575 176.393 176.117 -0.498 0.000 1.168 72 I CA 0.303 61.309 61.300 -0.490 0.000 1.424 72 I CB 0.552 37.966 38.000 -0.977 0.000 1.377 72 I HN 0.234 nan 8.210 nan 0.000 0.560 73 S N 6.906 122.404 115.700 -0.337 0.000 3.036 73 S HA 0.087 4.551 4.470 -0.009 0.000 0.301 73 S C 0.806 175.358 174.600 -0.081 0.000 1.205 73 S CA -0.576 57.539 58.200 -0.142 0.000 0.999 73 S CB -0.212 62.961 63.200 -0.044 0.000 1.337 73 S HN 0.575 nan 8.310 nan 0.000 0.515 74 W N 1.950 123.229 121.300 -0.034 0.000 2.465 74 W HA -0.067 4.587 4.660 -0.010 0.000 0.268 74 W C 2.281 178.872 176.519 0.120 0.000 1.242 74 W CA 0.820 58.107 57.345 -0.096 0.000 1.248 74 W CB 0.065 29.401 29.460 -0.206 0.000 1.118 74 W HN 0.589 nan 8.180 nan 0.000 0.587 75 K N 0.008 120.575 120.400 0.278 0.000 2.404 75 K HA 0.594 4.909 4.320 -0.009 0.000 0.194 75 K C 0.579 177.267 176.600 0.146 0.000 1.023 75 K CA 0.792 57.190 56.287 0.186 0.000 1.094 75 K CB -0.051 32.518 32.500 0.115 0.000 0.841 75 K HN 0.086 nan 8.250 nan 0.000 0.523 76 A N 2.478 125.400 122.820 0.170 0.000 3.297 76 A HA 0.461 4.776 4.320 -0.009 0.000 0.304 76 A C -2.865 174.708 177.584 -0.019 0.000 0.963 76 A CA -1.282 50.789 52.037 0.057 0.000 0.935 76 A CB 0.225 19.237 19.000 0.020 0.000 1.093 76 A HN 0.212 nan 8.150 nan 0.000 0.480 77 P HA 0.054 nan 4.420 nan 0.000 0.267 77 P C 1.317 178.422 177.300 -0.325 0.000 1.200 77 P CA 0.226 62.922 63.100 -0.673 0.000 0.772 77 P CB 1.145 32.372 31.700 -0.789 0.000 0.855 78 V N -0.277 119.454 119.914 -0.306 0.000 2.871 78 V HA 0.266 4.381 4.120 -0.009 0.000 0.256 78 V C 0.732 176.715 176.094 -0.185 0.000 1.082 78 V CA 1.369 63.482 62.300 -0.313 0.000 1.105 78 V CB -1.110 30.385 31.823 -0.548 0.000 0.713 78 V HN 0.739 nan 8.190 nan 0.000 0.473 79 A N -1.429 121.339 122.820 -0.086 0.000 2.589 79 A HA 0.760 5.074 4.320 -0.009 0.000 0.296 79 A C -0.490 177.089 177.584 -0.008 0.000 1.062 79 A CA 0.278 52.313 52.037 -0.004 0.000 0.686 79 A CB 1.715 20.777 19.000 0.103 0.000 1.282 79 A HN 0.490 nan 8.150 nan 0.000 0.404 80 T N -0.170 114.356 114.554 -0.048 0.000 2.830 80 T HA 0.418 4.763 4.350 -0.009 0.000 0.322 80 T C -0.446 174.173 174.700 -0.134 0.000 1.501 80 T CA 0.149 62.153 62.100 -0.160 0.000 1.036 80 T CB 1.099 69.823 68.868 -0.239 0.000 1.379 80 T HN 1.182 nan 8.240 nan 0.000 0.493 81 N N 2.120 120.714 118.700 -0.176 0.000 2.236 81 N HA 0.055 4.789 4.740 -0.009 0.000 0.196 81 N C 0.198 175.630 175.510 -0.131 0.000 1.114 81 N CA -0.261 52.738 53.050 -0.085 0.000 0.859 81 N CB -0.402 38.091 38.487 0.009 0.000 0.982 81 N HN 0.643 nan 8.380 nan 0.000 0.493 82 N N 2.482 120.998 118.700 -0.307 0.000 2.427 82 N HA 0.057 4.792 4.740 -0.009 0.000 0.269 82 N C -1.610 173.774 175.510 -0.211 0.000 1.235 82 N CA -1.194 51.609 53.050 -0.411 0.000 0.934 82 N CB 1.189 39.432 38.487 -0.406 0.000 1.121 82 N HN 0.065 nan 8.380 nan 0.000 0.480 83 P HA 0.023 nan 4.420 nan 0.000 0.249 83 P C -0.292 176.941 177.300 -0.111 0.000 1.229 83 P CA 0.073 63.100 63.100 -0.122 0.000 0.788 83 P CB 0.116 31.782 31.700 -0.056 0.000 1.072 84 A N -0.258 122.524 122.820 -0.064 0.000 2.567 84 A HA -0.038 4.277 4.320 -0.009 0.000 0.240 84 A C 0.938 178.542 177.584 0.034 0.000 1.053 84 A CA -0.225 51.828 52.037 0.028 0.000 0.755 84 A CB -0.490 18.533 19.000 0.038 0.000 0.978 84 A HN 0.140 nan 8.150 nan 0.000 0.507 85 W N 2.435 123.737 121.300 0.003 0.000 2.358 85 W HA -0.139 4.523 4.660 0.003 0.000 0.303 85 W C 2.415 178.939 176.519 0.007 0.000 1.208 85 W CA 2.376 59.725 57.345 0.005 0.000 1.274 85 W CB -0.080 29.384 29.460 0.007 0.000 1.138 85 W HN 0.801 nan 8.180 nan 0.000 0.515 86 A N -0.735 122.234 122.820 0.248 0.000 1.972 86 A HA -0.124 4.191 4.320 -0.009 0.000 0.219 86 A C 1.925 179.568 177.584 0.097 0.000 1.169 86 A CA 1.983 54.115 52.037 0.158 0.000 0.635 86 A CB -0.874 18.197 19.000 0.117 0.000 0.810 86 A HN 0.122 nan 8.150 nan 0.000 0.446 87 V N -0.829 119.126 119.914 0.069 0.000 2.331 87 V HA -0.139 3.976 4.120 -0.009 0.000 0.242 87 V C 2.613 178.699 176.094 -0.013 0.000 1.034 87 V CA 1.567 63.892 62.300 0.041 0.000 1.027 87 V CB -0.644 31.217 31.823 0.064 0.000 0.667 87 V HN 0.434 nan 8.190 nan 0.000 0.457 88 Q N 0.721 120.476 119.800 -0.075 0.000 2.124 88 Q HA -0.231 4.104 4.340 -0.009 0.000 0.202 88 Q C 2.246 178.170 176.000 -0.126 0.000 0.977 88 Q CA 2.023 57.736 55.803 -0.150 0.000 0.850 88 Q CB -0.403 28.156 28.738 -0.299 0.000 0.901 88 Q HN 0.941 nan 8.270 nan 0.000 0.429 89 E N -0.086 120.073 120.200 -0.069 0.000 2.265 89 E HA -0.149 4.196 4.350 -0.009 0.000 0.196 89 E C 1.025 177.624 176.600 -0.001 0.000 0.996 89 E CA 0.914 57.313 56.400 -0.002 0.000 0.832 89 E CB -0.019 29.759 29.700 0.130 0.000 0.756 89 E HN 0.146 nan 8.360 nan 0.000 0.491 90 E N 1.377 121.572 120.200 -0.008 0.000 2.479 90 E HA 0.012 4.357 4.350 -0.009 0.000 0.193 90 E C 0.610 177.177 176.600 -0.054 0.000 1.049 90 E CA 0.722 57.114 56.400 -0.014 0.000 0.870 90 E CB 0.345 30.050 29.700 0.008 0.000 0.944 90 E HN 0.445 nan 8.360 nan 0.000 0.492 91 T N -0.721 113.788 114.554 -0.075 0.000 2.816 91 T HA 0.346 4.691 4.350 -0.009 0.000 0.282 91 T C 0.565 175.199 174.700 -0.111 0.000 0.993 91 T CA -0.739 61.295 62.100 -0.111 0.000 0.994 91 T CB 1.480 70.282 68.868 -0.110 0.000 1.025 91 T HN -0.197 nan 8.240 nan 0.000 0.529 92 R N 1.473 121.883 120.500 -0.150 0.000 2.265 92 R HA 0.210 4.545 4.340 -0.009 0.000 0.319 92 R C 0.368 176.645 176.300 -0.038 0.000 1.006 92 R CA -0.573 55.459 56.100 -0.112 0.000 0.880 92 R CB 1.215 31.350 30.300 -0.275 0.000 1.077 92 R HN 0.745 nan 8.270 nan 0.000 0.454 93 D N 2.256 122.643 120.400 -0.021 0.000 2.149 93 D HA -0.176 4.458 4.640 -0.009 0.000 0.194 93 D C 1.314 177.551 176.300 -0.105 0.000 1.001 93 D CA 1.688 55.663 54.000 -0.042 0.000 0.849 93 D CB 0.258 41.059 40.800 0.001 0.000 0.939 93 D HN 0.384 nan 8.370 nan 0.000 0.449 94 R N -1.105 119.400 120.500 0.009 0.000 2.310 94 R HA 0.110 4.445 4.340 -0.009 0.000 0.202 94 R C -0.114 176.047 176.300 -0.232 0.000 0.933 94 R CA -0.121 55.957 56.100 -0.036 0.000 1.054 94 R CB 0.181 30.498 30.300 0.028 0.000 0.985 94 R HN 0.070 nan 8.270 nan 0.000 0.489 95 F N 0.363 120.040 119.950 -0.455 0.000 2.443 95 F HA 0.348 4.870 4.527 -0.009 0.000 0.335 95 F C 0.510 175.948 175.800 -0.603 0.000 1.104 95 F CA -0.812 56.946 58.000 -0.404 0.000 1.013 95 F CB 1.162 39.997 39.000 -0.275 0.000 1.136 95 F HN -0.059 nan 8.300 nan 0.000 0.470 96 H N 3.982 123.047 119.070 -0.009 0.000 2.782 96 H HA 0.249 4.800 4.556 -0.009 0.000 0.347 96 H C -1.177 174.132 175.328 -0.031 0.000 1.038 96 H CA -0.910 55.121 56.048 -0.027 0.000 1.255 96 H CB 2.600 32.316 29.762 -0.077 0.000 1.623 96 H HN 0.435 nan 8.280 nan 0.000 0.525 97 L N 4.745 126.053 121.223 0.142 0.000 2.404 97 L HA 0.108 4.443 4.340 -0.009 0.000 0.277 97 L C 0.483 177.414 176.870 0.103 0.000 1.184 97 L CA 0.308 55.257 54.840 0.182 0.000 1.013 97 L CB -0.629 41.579 42.059 0.248 0.000 1.318 97 L HN 0.651 nan 8.230 nan 0.000 0.435 98 L N 2.931 124.170 121.223 0.027 0.000 2.109 98 L HA 0.098 4.433 4.340 -0.009 0.000 0.207 98 L C 1.491 178.355 176.870 -0.010 0.000 1.086 98 L CA 0.714 55.528 54.840 -0.043 0.000 0.760 98 L CB -0.475 41.470 42.059 -0.191 0.000 0.910 98 L HN 0.779 nan 8.230 nan 0.000 0.437 99 G N -0.096 108.716 108.800 0.021 0.000 2.441 99 G HA2 0.016 3.971 3.960 -0.009 0.000 0.243 99 G HA3 0.016 3.971 3.960 -0.009 0.000 0.243 99 G C -0.841 174.114 174.900 0.092 0.000 1.281 99 G CA -0.256 44.873 45.100 0.048 0.000 0.854 99 G HN 0.043 nan 8.290 nan 0.000 0.560 100 D N 2.179 122.628 120.400 0.081 0.000 2.339 100 D HA 0.275 4.910 4.640 -0.009 0.000 0.241 100 D C -1.360 175.040 176.300 0.166 0.000 1.183 100 D CA -2.346 51.716 54.000 0.103 0.000 0.859 100 D CB 1.751 42.589 40.800 0.063 0.000 1.067 100 D HN -0.003 nan 8.370 nan 0.000 0.484 101 P HA -0.129 nan 4.420 nan 0.000 0.225 101 P C 1.059 178.556 177.300 0.329 0.000 1.148 101 P CA 0.714 64.096 63.100 0.471 0.000 0.779 101 P CB 0.354 32.340 31.700 0.476 0.000 0.780 102 Q N 0.031 119.940 119.800 0.182 0.000 2.291 102 Q HA -0.093 4.242 4.340 -0.009 0.000 0.205 102 Q C 1.295 177.336 176.000 0.068 0.000 0.970 102 Q CA 1.656 57.530 55.803 0.119 0.000 0.876 102 Q CB -1.146 27.638 28.738 0.076 0.000 0.935 102 Q HN 0.262 nan 8.270 nan 0.000 0.455 103 T N -3.384 111.192 114.554 0.036 0.000 3.214 103 T HA 0.307 4.651 4.350 -0.009 0.000 0.264 103 T C -0.137 174.487 174.700 -0.127 0.000 1.012 103 T CA -0.238 61.843 62.100 -0.032 0.000 0.901 103 T CB -0.035 68.820 68.868 -0.021 0.000 1.070 103 T HN 0.287 nan 8.240 nan 0.000 0.561 104 K N 0.269 120.533 120.400 -0.226 0.000 3.192 104 K HA -0.147 4.168 4.320 -0.009 0.000 0.278 104 K C -0.403 175.924 176.600 -0.455 0.000 1.164 104 K CA 0.366 56.206 56.287 -0.745 0.000 0.816 104 K CB -1.589 30.515 32.500 -0.660 0.000 1.256 104 K HN 0.474 nan 8.250 nan 0.000 0.497 105 N N 0.854 119.530 118.700 -0.041 0.000 2.392 105 N HA 0.262 4.997 4.740 -0.009 0.000 0.283 105 N C 0.231 175.852 175.510 0.186 0.000 1.003 105 N CA -0.732 52.354 53.050 0.059 0.000 0.892 105 N CB 1.136 39.639 38.487 0.026 0.000 1.193 105 N HN 0.301 nan 8.380 nan 0.000 0.487 106 c N 0.291 118.930 118.600 0.066 0.000 3.125 106 c HA 0.376 4.941 4.570 -0.009 0.000 0.284 106 c C 0.651 174.813 174.090 0.120 0.000 1.386 106 c CA -0.627 55.596 56.329 -0.177 0.000 1.763 106 c CB -1.743 40.078 42.510 -1.149 0.000 2.377 106 c HN 0.534 nan 8.230 nan 0.000 0.620 107 T N 3.054 117.650 114.554 0.070 0.000 2.891 107 T HA 0.233 4.578 4.350 -0.009 0.000 0.296 107 T C -0.425 174.259 174.700 -0.026 0.000 1.025 107 T CA 1.154 63.261 62.100 0.012 0.000 1.149 107 T CB 0.206 69.047 68.868 -0.044 0.000 1.007 107 T HN 0.509 nan 8.240 nan 0.000 0.528 108 L N 4.079 125.198 121.223 -0.173 0.000 2.334 108 L HA 0.719 5.054 4.340 -0.009 0.000 0.276 108 L C -0.088 176.589 176.870 -0.323 0.000 1.014 108 L CA -0.243 54.388 54.840 -0.349 0.000 0.815 108 L CB 1.997 43.543 42.059 -0.855 0.000 1.268 108 L HN 0.694 nan 8.230 nan 0.000 0.428 109 S N 4.557 120.094 115.700 -0.271 0.000 2.542 109 S HA 0.826 5.291 4.470 -0.009 0.000 0.293 109 S C -0.792 173.649 174.600 -0.266 0.000 1.089 109 S CA -0.714 57.364 58.200 -0.203 0.000 0.961 109 S CB 1.354 64.433 63.200 -0.201 0.000 1.062 109 S HN 0.524 nan 8.310 nan 0.000 0.483 110 I N 1.921 122.302 120.570 -0.315 0.000 2.447 110 I HA 0.484 4.649 4.170 -0.009 0.000 0.287 110 I C 0.102 176.067 176.117 -0.255 0.000 1.023 110 I CA -0.682 60.289 61.300 -0.549 0.000 1.083 110 I CB 2.014 39.530 38.000 -0.806 0.000 1.245 110 I HN 0.553 nan 8.210 nan 0.000 0.434 111 R N 4.419 124.818 120.500 -0.169 0.000 2.486 111 R HA 0.290 4.625 4.340 -0.009 0.000 0.286 111 R C -0.636 175.617 176.300 -0.079 0.000 0.999 111 R CA -0.757 55.307 56.100 -0.060 0.000 0.993 111 R CB 0.819 31.151 30.300 0.054 0.000 1.084 111 R HN 0.594 nan 8.270 nan 0.000 0.487 112 D N 0.818 121.185 120.400 -0.054 0.000 2.740 112 D HA -0.198 4.437 4.640 -0.009 0.000 0.231 112 D C -0.437 175.839 176.300 -0.041 0.000 1.194 112 D CA 0.978 54.956 54.000 -0.037 0.000 0.673 112 D CB -0.849 39.943 40.800 -0.013 0.000 0.995 112 D HN 0.675 nan 8.370 nan 0.000 0.411 113 A N 1.384 124.165 122.820 -0.064 0.000 2.531 113 A HA 0.267 4.582 4.320 -0.009 0.000 0.236 113 A C 0.884 178.462 177.584 -0.010 0.000 1.062 113 A CA 0.394 52.396 52.037 -0.059 0.000 0.760 113 A CB 0.573 19.528 19.000 -0.076 0.000 0.995 113 A HN 0.365 nan 8.150 nan 0.000 0.501 114 R N 2.277 122.791 120.500 0.023 0.000 2.832 114 R HA 0.415 4.749 4.340 -0.009 0.000 0.271 114 R C 0.747 177.078 176.300 0.052 0.000 0.996 114 R CA -1.164 54.959 56.100 0.039 0.000 0.977 114 R CB 0.783 31.116 30.300 0.055 0.000 1.168 114 R HN 0.696 nan 8.270 nan 0.000 0.482 115 M N 0.931 120.557 119.600 0.043 0.000 2.195 115 M HA -0.175 4.300 4.480 -0.009 0.000 0.260 115 M C 1.928 178.268 176.300 0.065 0.000 1.066 115 M CA 1.981 57.309 55.300 0.047 0.000 1.089 115 M CB -1.086 31.534 32.600 0.034 0.000 1.377 115 M HN 0.767 nan 8.290 nan 0.000 0.411 116 S N -0.142 115.601 115.700 0.071 0.000 2.419 116 S HA -0.144 4.321 4.470 -0.009 0.000 0.233 116 S C 1.319 175.998 174.600 0.132 0.000 1.016 116 S CA 1.225 59.473 58.200 0.080 0.000 0.974 116 S CB -0.518 62.723 63.200 0.068 0.000 0.786 116 S HN 0.388 nan 8.310 nan 0.000 0.492 117 D N 2.739 123.249 120.400 0.184 0.000 2.309 117 D HA 0.169 4.804 4.640 -0.009 0.000 0.212 117 D C 0.955 177.452 176.300 0.328 0.000 0.968 117 D CA 0.941 55.134 54.000 0.323 0.000 0.882 117 D CB -0.618 40.345 40.800 0.271 0.000 0.918 117 D HN 0.630 nan 8.370 nan 0.000 0.503 118 A N 0.160 123.094 122.820 0.190 0.000 2.511 118 A HA 0.501 4.816 4.320 -0.009 0.000 0.242 118 A C 1.046 178.710 177.584 0.133 0.000 1.069 118 A CA 0.852 52.985 52.037 0.160 0.000 0.763 118 A CB 0.212 19.267 19.000 0.092 0.000 1.001 118 A HN 0.318 nan 8.150 nan 0.000 0.498 119 G N 1.440 110.319 108.800 0.133 0.000 2.340 119 G HA2 0.292 4.247 3.960 -0.009 0.000 0.282 119 G HA3 0.292 4.247 3.960 -0.009 0.000 0.282 119 G C -0.955 173.948 174.900 0.005 0.000 1.312 119 G CA -0.959 44.147 45.100 0.010 0.000 0.942 119 G HN 0.839 nan 8.290 nan 0.000 0.495 120 R N -0.694 119.723 120.500 -0.138 0.000 2.532 120 R HA 0.668 5.003 4.340 -0.009 0.000 0.295 120 R C -1.340 174.837 176.300 -0.205 0.000 0.968 120 R CA -0.525 55.568 56.100 -0.012 0.000 0.916 120 R CB 1.470 31.804 30.300 0.057 0.000 1.124 120 R HN 0.498 nan 8.270 nan 0.000 0.463 121 Y N 2.076 122.543 120.300 0.278 0.000 2.499 121 Y HA 0.441 4.986 4.550 -0.009 0.000 0.347 121 Y C -0.407 175.861 175.900 0.614 0.000 0.987 121 Y CA -0.993 57.334 58.100 0.378 0.000 1.044 121 Y CB 1.583 40.228 38.460 0.309 0.000 1.245 121 Y HN 0.477 nan 8.280 nan 0.000 0.461 122 F N 0.504 120.826 119.950 0.620 0.000 2.603 122 F HA 0.758 5.280 4.527 -0.008 0.000 0.317 122 F C -1.824 174.120 175.800 0.239 0.000 1.066 122 F CA -1.900 56.370 58.000 0.449 0.000 0.941 122 F CB 1.229 40.367 39.000 0.229 0.000 1.291 122 F HN 0.302 nan 8.300 nan 0.000 0.472 123 F N 3.092 122.889 119.950 -0.254 0.000 2.422 123 F HA 0.671 5.193 4.527 -0.009 0.000 0.333 123 F C -0.385 175.444 175.800 0.047 0.000 1.095 123 F CA -0.822 56.736 58.000 -0.738 0.000 1.038 123 F CB 1.258 39.536 39.000 -1.202 0.000 1.156 123 F HN 0.793 nan 8.300 nan 0.000 0.483 124 R N 6.612 126.698 120.500 -0.689 0.000 2.686 124 R HA 0.684 5.019 4.340 -0.009 0.000 0.286 124 R C -1.566 174.349 176.300 -0.642 0.000 0.969 124 R CA -0.948 55.003 56.100 -0.248 0.000 0.898 124 R CB 1.661 32.082 30.300 0.202 0.000 1.183 124 R HN 0.832 nan 8.270 nan 0.000 0.456 125 M N 0.768 120.244 119.600 -0.207 0.000 2.602 125 M HA 0.543 5.018 4.480 -0.009 0.000 0.312 125 M C -1.472 174.887 176.300 0.098 0.000 1.181 125 M CA -0.077 55.160 55.300 -0.105 0.000 0.910 125 M CB 2.335 34.919 32.600 -0.028 0.000 1.723 125 M HN 0.475 nan 8.290 nan 0.000 0.459 126 E N 1.311 121.596 120.200 0.141 0.000 2.263 126 E HA 0.464 4.809 4.350 -0.009 0.000 0.268 126 E C -1.678 174.954 176.600 0.054 0.000 0.884 126 E CA -0.792 55.689 56.400 0.135 0.000 0.766 126 E CB 2.557 32.396 29.700 0.232 0.000 1.196 126 E HN 0.705 nan 8.360 nan 0.000 0.416 127 K N 2.519 122.919 120.400 -0.000 0.000 2.616 127 K HA 0.409 4.724 4.320 -0.009 0.000 0.241 127 K C 0.395 176.986 176.600 -0.014 0.000 0.961 127 K CA 0.185 56.440 56.287 -0.052 0.000 0.942 127 K CB 0.954 33.377 32.500 -0.128 0.000 1.153 127 K HN 0.742 nan 8.250 nan 0.000 0.452 128 G N 3.956 112.753 108.800 -0.005 0.000 2.629 128 G HA2 -0.437 3.518 3.960 -0.009 0.000 0.313 128 G HA3 -0.437 3.518 3.960 -0.009 0.000 0.313 128 G C 0.428 175.345 174.900 0.028 0.000 1.217 128 G CA 0.639 45.749 45.100 0.016 0.000 0.994 128 G HN 0.775 nan 8.290 nan 0.000 0.549 129 N N 0.916 119.634 118.700 0.030 0.000 2.412 129 N HA 0.109 4.843 4.740 -0.009 0.000 0.184 129 N C 0.808 176.344 175.510 0.045 0.000 1.101 129 N CA 0.593 53.661 53.050 0.031 0.000 0.881 129 N CB 0.187 38.691 38.487 0.028 0.000 0.969 129 N HN 0.493 nan 8.380 nan 0.000 0.459 130 I N 1.602 122.207 120.570 0.059 0.000 2.337 130 I HA 0.233 4.398 4.170 -0.009 0.000 0.291 130 I C 0.034 176.210 176.117 0.098 0.000 1.046 130 I CA -0.286 61.076 61.300 0.103 0.000 1.324 130 I CB -0.013 38.056 38.000 0.114 0.000 1.409 130 I HN -0.068 nan 8.210 nan 0.000 0.494 131 K N 6.667 127.129 120.400 0.103 0.000 2.427 131 K HA 0.486 4.801 4.320 -0.009 0.000 0.252 131 K C -1.376 175.266 176.600 0.070 0.000 0.931 131 K CA -0.746 55.578 56.287 0.062 0.000 0.793 131 K CB 3.022 35.508 32.500 -0.025 0.000 1.211 131 K HN 0.538 nan 8.250 nan 0.000 0.426 132 W N 3.665 124.841 121.300 -0.207 0.000 3.405 132 W HA 0.274 4.929 4.660 -0.009 0.000 0.329 132 W C -1.590 174.733 176.519 -0.326 0.000 1.142 132 W CA -0.517 56.589 57.345 -0.400 0.000 1.235 132 W CB 1.642 30.718 29.460 -0.641 0.000 1.341 132 W HN 0.549 nan 8.180 nan 0.000 0.481 133 N N 4.676 123.010 118.700 -0.610 0.000 2.419 133 N HA 0.133 4.868 4.740 -0.009 0.000 0.264 133 N C -0.872 174.419 175.510 -0.366 0.000 1.031 133 N CA -0.116 52.773 53.050 -0.268 0.000 0.951 133 N CB 0.789 39.114 38.487 -0.270 0.000 1.101 133 N HN 0.275 nan 8.380 nan 0.000 0.488 134 Y N 1.870 122.303 120.300 0.222 0.000 2.623 134 Y HA 0.048 4.593 4.550 -0.009 0.000 0.341 134 Y C 1.832 177.816 175.900 0.141 0.000 1.292 134 Y CA -0.321 57.987 58.100 0.346 0.000 1.840 134 Y CB 0.003 38.739 38.460 0.460 0.000 1.865 134 Y HN 0.455 nan 8.280 nan 0.000 0.440 135 K N -1.057 119.268 120.400 -0.126 0.000 2.486 135 K HA -0.094 4.220 4.320 -0.009 0.000 0.194 135 K C 0.000 176.436 176.600 -0.274 0.000 1.033 135 K CA 1.157 57.230 56.287 -0.356 0.000 1.004 135 K CB -0.067 32.026 32.500 -0.679 0.000 0.798 135 K HN 0.437 nan 8.250 nan 0.000 0.495 136 Y N 1.535 121.940 120.300 0.175 0.000 2.457 136 Y HA 0.191 4.736 4.550 -0.008 0.000 0.263 136 Y C -0.061 175.971 175.900 0.220 0.000 1.164 136 Y CA -0.435 57.770 58.100 0.176 0.000 1.274 136 Y CB 0.554 39.120 38.460 0.177 0.000 1.097 136 Y HN 0.080 nan 8.280 nan 0.000 0.523 137 D N 0.709 121.344 120.400 0.393 0.000 2.749 137 D HA 0.140 4.774 4.640 -0.009 0.000 0.338 137 D C -0.393 176.131 176.300 0.374 0.000 1.236 137 D CA -0.015 54.199 54.000 0.357 0.000 0.845 137 D CB 0.524 41.539 40.800 0.359 0.000 1.080 137 D HN 0.310 nan 8.370 nan 0.000 0.497 138 Q N 0.484 120.490 119.800 0.342 0.000 2.256 138 Q HA 0.469 4.803 4.340 -0.009 0.000 0.232 138 Q C -0.478 175.738 176.000 0.360 0.000 0.965 138 Q CA -0.695 55.347 55.803 0.397 0.000 0.908 138 Q CB 2.016 30.947 28.738 0.321 0.000 1.209 138 Q HN 0.211 nan 8.270 nan 0.000 0.489 139 L N 0.501 121.971 121.223 0.413 0.000 2.296 139 L HA 0.364 4.699 4.340 -0.009 0.000 0.286 139 L C -1.061 175.978 176.870 0.283 0.000 1.023 139 L CA 0.150 55.168 54.840 0.297 0.000 0.812 139 L CB 1.845 44.036 42.059 0.221 0.000 1.223 139 L HN 0.440 nan 8.230 nan 0.000 0.421 140 S N 4.093 119.912 115.700 0.199 0.000 2.438 140 S HA 0.580 5.045 4.470 -0.009 0.000 0.293 140 S C -0.457 174.237 174.600 0.157 0.000 1.141 140 S CA -0.555 57.750 58.200 0.175 0.000 1.080 140 S CB 1.170 64.443 63.200 0.123 0.000 0.978 140 S HN 0.429 nan 8.310 nan 0.000 0.479 141 V N 5.017 125.052 119.914 0.202 0.000 2.398 141 V HA 0.369 4.484 4.120 -0.009 0.000 0.286 141 V C 0.153 176.318 176.094 0.118 0.000 1.026 141 V CA -0.738 61.651 62.300 0.148 0.000 0.868 141 V CB 1.206 33.142 31.823 0.188 0.000 0.982 141 V HN 0.798 nan 8.190 nan 0.000 0.443 142 N N 2.888 121.629 118.700 0.069 0.000 2.362 142 N HA 0.622 5.357 4.740 -0.009 0.000 0.298 142 N C -1.386 174.145 175.510 0.035 0.000 1.048 142 N CA -0.395 52.687 53.050 0.053 0.000 0.858 142 N CB 2.559 41.070 38.487 0.040 0.000 1.218 142 N HN 0.370 nan 8.380 nan 0.000 0.488 143 V N 1.914 121.850 119.914 0.036 0.000 2.444 143 V HA 0.372 4.487 4.120 -0.009 0.000 0.294 143 V C 0.499 176.604 176.094 0.017 0.000 1.022 143 V CA -0.564 61.749 62.300 0.021 0.000 0.850 143 V CB 1.445 33.285 31.823 0.029 0.000 0.992 143 V HN 0.772 nan 8.190 nan 0.000 0.426 144 T N 0.000 114.559 114.554 0.008 0.000 3.816 144 T HA 0.000 4.345 4.350 -0.009 0.000 0.228 144 T CA 0.000 62.104 62.100 0.007 0.000 1.349 144 T CB 0.000 68.871 68.868 0.005 0.000 0.612 144 T HN 0.000 nan 8.240 nan 0.000 0.658