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 3gs0_1_A DATA FIRST_RESID 9 DATA SEQUENCE KCPLMVKVLD AVRGSPAINV AVHVFRKAAD DTWEPFASGK TSESGELHGL DATA SEQUENCE TTEEEFVEGI YKVEIDTKSY WKALGISPFH EHAEVVFTAN DSGPRRYTIA DATA SEQUENCE ALLSPYSYST TAVVTN 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.623 176.600 0.039 0.000 0.988 9 K CA 0.000 56.302 56.287 0.025 0.000 0.838 9 K CB 0.000 nan 32.500 nan 0.000 1.064 10 C N 4.028 123.352 119.300 0.039 0.000 2.239 10 C HA 0.683 5.142 4.460 -0.003 0.000 0.325 10 C C -1.091 173.932 174.990 0.055 0.000 1.231 10 C CA -1.366 57.679 59.018 0.045 0.000 1.652 10 C CB 0.457 28.236 27.740 0.064 0.000 2.284 10 C HN 0.709 nan 8.230 nan 0.000 0.499 11 P HA 0.110 nan 4.420 nan 0.000 0.236 11 P C -0.265 177.075 177.300 0.066 0.000 1.177 11 P CA 0.519 63.702 63.100 0.139 0.000 0.773 11 P CB 0.188 32.064 31.700 0.294 0.000 0.878 12 L N 0.434 121.581 121.223 -0.127 0.000 2.528 12 L HA 0.470 4.809 4.340 -0.003 0.000 0.267 12 L C -1.220 175.574 176.870 -0.127 0.000 0.961 12 L CA -0.798 53.928 54.840 -0.190 0.000 0.866 12 L CB 1.467 43.179 42.059 -0.579 0.000 1.248 12 L HN -0.224 nan 8.230 nan 0.000 0.404 13 M N 4.932 124.479 119.600 -0.088 0.000 2.572 13 M HA 0.769 5.248 4.480 -0.003 0.000 0.299 13 M C -1.234 174.969 176.300 -0.162 0.000 1.205 13 M CA -1.087 54.113 55.300 -0.166 0.000 0.876 13 M CB 2.385 34.884 32.600 -0.169 0.000 1.728 13 M HN 0.211 nan 8.290 nan 0.000 0.458 14 V N 1.495 121.278 119.914 -0.219 0.000 2.656 14 V HA 0.566 4.685 4.120 -0.003 0.000 0.307 14 V C -0.603 175.380 176.094 -0.185 0.000 1.051 14 V CA -0.731 61.471 62.300 -0.164 0.000 0.893 14 V CB 2.252 33.990 31.823 -0.141 0.000 0.999 14 V HN 0.765 nan 8.190 nan 0.000 0.426 15 K N 3.264 123.581 120.400 -0.139 0.000 2.463 15 K HA 0.740 5.058 4.320 -0.003 0.000 0.255 15 K C -1.863 174.668 176.600 -0.115 0.000 0.942 15 K CA -0.385 55.827 56.287 -0.124 0.000 0.814 15 K CB 2.128 34.573 32.500 -0.092 0.000 1.122 15 K HN 0.514 nan 8.250 nan 0.000 0.425 16 V N 5.615 125.446 119.914 -0.137 0.000 2.487 16 V HA 0.503 4.622 4.120 -0.003 0.000 0.298 16 V C -0.357 175.644 176.094 -0.156 0.000 1.028 16 V CA -0.935 61.265 62.300 -0.165 0.000 0.860 16 V CB 1.615 33.288 31.823 -0.251 0.000 0.991 16 V HN 0.654 nan 8.190 nan 0.000 0.427 17 L N 3.165 124.317 121.223 -0.118 0.000 2.346 17 L HA 0.594 4.932 4.340 -0.003 0.000 0.274 17 L C -0.492 176.340 176.870 -0.064 0.000 1.007 17 L CA -0.562 54.233 54.840 -0.075 0.000 0.818 17 L CB 2.128 44.176 42.059 -0.019 0.000 1.284 17 L HN 0.582 nan 8.230 nan 0.000 0.424 18 D N 1.784 122.166 120.400 -0.029 0.000 2.313 18 D HA 0.285 4.923 4.640 -0.003 0.000 0.239 18 D C 0.462 176.859 176.300 0.163 0.000 1.142 18 D CA -0.171 53.879 54.000 0.084 0.000 0.847 18 D CB 2.169 43.034 40.800 0.107 0.000 1.082 18 D HN 0.624 nan 8.370 nan 0.000 0.480 19 A N 3.486 126.448 122.820 0.236 0.000 2.169 19 A HA 0.040 4.359 4.320 -0.003 0.000 0.212 19 A C 1.978 179.682 177.584 0.201 0.000 1.153 19 A CA 0.268 52.419 52.037 0.190 0.000 0.756 19 A CB 0.143 19.253 19.000 0.183 0.000 0.813 19 A HN 0.495 nan 8.150 nan 0.000 0.471 20 V N -0.382 119.708 119.914 0.294 0.000 2.346 20 V HA -0.113 4.005 4.120 -0.003 0.000 0.244 20 V C 2.398 178.601 176.094 0.181 0.000 1.037 20 V CA 1.959 64.407 62.300 0.247 0.000 1.029 20 V CB -0.536 31.503 31.823 0.361 0.000 0.663 20 V HN 0.521 nan 8.190 nan 0.000 0.454 21 R N -0.197 120.414 120.500 0.185 0.000 2.290 21 R HA 0.310 4.649 4.340 -0.003 0.000 0.197 21 R C 1.295 177.650 176.300 0.092 0.000 0.913 21 R CA 0.607 56.782 56.100 0.125 0.000 1.040 21 R CB 0.379 30.753 30.300 0.124 0.000 0.992 21 R HN 0.522 nan 8.270 nan 0.000 0.500 22 G N 1.854 110.711 108.800 0.095 0.000 2.351 22 G HA2 -0.282 3.677 3.960 -0.003 0.000 0.297 22 G HA3 -0.282 3.677 3.960 -0.003 0.000 0.297 22 G C -0.238 174.692 174.900 0.051 0.000 1.054 22 G CA 0.592 45.732 45.100 0.067 0.000 1.123 22 G HN 0.425 nan 8.290 nan 0.000 0.512 23 S N -0.969 114.762 115.700 0.051 0.000 2.607 23 S HA 0.882 5.350 4.470 -0.003 0.000 0.273 23 S C -2.836 171.771 174.600 0.012 0.000 1.148 23 S CA -1.101 57.119 58.200 0.034 0.000 0.833 23 S CB 3.154 66.381 63.200 0.045 0.000 1.130 23 S HN 0.294 nan 8.310 nan 0.000 0.470 24 P HA 0.230 nan 4.420 nan 0.000 0.266 24 P C -0.640 176.623 177.300 -0.062 0.000 1.193 24 P CA 0.079 63.156 63.100 -0.040 0.000 0.770 24 P CB 0.154 31.836 31.700 -0.031 0.000 0.836 25 A N 4.576 127.297 122.820 -0.166 0.000 2.343 25 A HA 0.425 4.743 4.320 -0.003 0.000 0.305 25 A C 0.330 177.772 177.584 -0.237 0.000 1.308 25 A CA -0.548 51.283 52.037 -0.342 0.000 0.949 25 A CB -0.721 17.814 19.000 -0.774 0.000 1.148 25 A HN 0.463 nan 8.150 nan 0.000 0.545 26 I N 2.189 122.727 120.570 -0.053 0.000 2.428 26 I HA 0.240 4.409 4.170 -0.003 0.000 0.296 26 I C 0.081 176.211 176.117 0.021 0.000 0.985 26 I CA -0.486 60.804 61.300 -0.015 0.000 1.260 26 I CB 1.033 39.046 38.000 0.022 0.000 1.389 26 I HN 0.733 nan 8.210 nan 0.000 0.484 27 N N 2.392 121.083 118.700 -0.015 0.000 2.754 27 N HA -0.130 4.608 4.740 -0.003 0.000 0.248 27 N C -0.807 174.703 175.510 0.000 0.000 1.093 27 N CA 0.363 53.412 53.050 -0.002 0.000 0.699 27 N CB -1.370 37.132 38.487 0.024 0.000 1.016 27 N HN 0.240 nan 8.380 nan 0.000 0.552 28 V N 0.360 120.230 119.914 -0.073 0.000 2.461 28 V HA 0.563 4.681 4.120 -0.003 0.000 0.275 28 V C 1.100 177.140 176.094 -0.090 0.000 1.047 28 V CA -0.732 61.503 62.300 -0.108 0.000 0.955 28 V CB 1.414 33.073 31.823 -0.273 0.000 0.988 28 V HN 0.399 nan 8.190 nan 0.000 0.471 29 A N 5.433 128.225 122.820 -0.046 0.000 2.401 29 A HA 0.634 4.952 4.320 -0.003 0.000 0.259 29 A C -0.361 177.180 177.584 -0.072 0.000 1.103 29 A CA -0.203 51.798 52.037 -0.059 0.000 0.789 29 A CB 0.501 19.513 19.000 0.020 0.000 1.035 29 A HN 0.704 nan 8.150 nan 0.000 0.491 30 V N 3.749 123.560 119.914 -0.170 0.000 2.577 30 V HA 0.402 4.520 4.120 -0.003 0.000 0.303 30 V C -0.986 174.943 176.094 -0.275 0.000 1.042 30 V CA -0.477 61.737 62.300 -0.144 0.000 0.872 30 V CB 1.670 33.408 31.823 -0.141 0.000 0.998 30 V HN 1.010 nan 8.190 nan 0.000 0.423 31 H N 1.976 120.977 119.070 -0.116 0.000 2.589 31 H HA 0.723 5.278 4.556 -0.003 0.000 0.351 31 H C -0.705 174.413 175.328 -0.349 0.000 1.074 31 H CA -0.523 55.376 56.048 -0.249 0.000 1.203 31 H CB 2.116 31.753 29.762 -0.208 0.000 1.558 31 H HN 0.447 nan 8.280 nan 0.000 0.522 32 V N 4.382 124.085 119.914 -0.352 0.000 2.513 32 V HA 0.431 4.549 4.120 -0.003 0.000 0.299 32 V C -0.704 175.120 176.094 -0.450 0.000 1.035 32 V CA -0.635 61.549 62.300 -0.193 0.000 0.889 32 V CB 0.720 32.606 31.823 0.104 0.000 0.988 32 V HN 0.540 nan 8.190 nan 0.000 0.440 33 F N 2.622 122.660 119.950 0.146 0.000 2.577 33 F HA 0.718 5.243 4.527 -0.004 0.000 0.318 33 F C 0.120 176.044 175.800 0.206 0.000 1.065 33 F CA -0.818 57.302 58.000 0.199 0.000 0.929 33 F CB 1.969 41.026 39.000 0.095 0.000 1.237 33 F HN 0.293 nan 8.300 nan 0.000 0.468 34 R N 1.635 122.351 120.500 0.359 0.000 2.599 34 R HA 0.395 4.734 4.340 -0.003 0.000 0.295 34 R C -0.970 175.339 176.300 0.014 0.000 0.963 34 R CA -0.962 55.067 56.100 -0.117 0.000 0.883 34 R CB 1.725 31.706 30.300 -0.530 0.000 1.171 34 R HN 0.724 nan 8.270 nan 0.000 0.450 35 K N 2.428 122.640 120.400 -0.314 0.000 2.379 35 K HA 0.196 4.515 4.320 -0.003 0.000 0.284 35 K C -0.508 175.851 176.600 -0.402 0.000 1.044 35 K CA -0.040 55.817 56.287 -0.715 0.000 0.974 35 K CB 0.910 32.855 32.500 -0.925 0.000 0.962 35 K HN 0.654 nan 8.250 nan 0.000 0.474 36 A N 3.624 126.241 122.820 -0.338 0.000 2.425 36 A HA 0.303 4.621 4.320 -0.003 0.000 0.242 36 A C 1.232 178.699 177.584 -0.195 0.000 1.077 36 A CA 0.473 52.392 52.037 -0.198 0.000 0.781 36 A CB 0.509 19.424 19.000 -0.141 0.000 1.020 36 A HN 0.984 nan 8.150 nan 0.000 0.494 37 A N 1.169 123.910 122.820 -0.132 0.000 1.948 37 A HA 0.033 4.351 4.320 -0.003 0.000 0.220 37 A C 1.658 179.177 177.584 -0.109 0.000 1.177 37 A CA 2.410 54.381 52.037 -0.111 0.000 0.636 37 A CB -1.298 nan 19.000 nan 0.000 0.815 37 A HN 1.228 nan 8.150 nan 0.000 0.449 38 D N -0.879 119.459 120.400 -0.102 0.000 2.323 38 D HA 0.333 4.971 4.640 -0.003 0.000 0.239 38 D C 0.191 176.417 176.300 -0.122 0.000 1.129 38 D CA 0.546 54.490 54.000 -0.093 0.000 0.865 38 D CB -0.978 39.781 40.800 -0.068 0.000 0.913 38 D HN 0.492 nan 8.370 nan 0.000 0.517 39 D N -0.100 120.196 120.400 -0.173 0.000 3.205 39 D HA -0.116 4.522 4.640 -0.003 0.000 0.227 39 D C 0.165 176.315 176.300 -0.249 0.000 1.171 39 D CA 1.577 55.439 54.000 -0.230 0.000 0.929 39 D CB -0.967 39.730 40.800 -0.172 0.000 0.900 39 D HN 0.719 nan 8.370 nan 0.000 0.404 40 T N -1.416 112.928 114.554 -0.350 0.000 2.686 40 T HA 0.489 4.837 4.350 -0.003 0.000 0.308 40 T C -1.184 173.256 174.700 -0.433 0.000 1.667 40 T CA -1.124 60.792 62.100 -0.306 0.000 0.987 40 T CB 0.396 69.193 68.868 -0.118 0.000 1.652 40 T HN 0.158 nan 8.240 nan 0.000 0.496 41 W N 1.872 123.132 121.300 -0.067 0.000 2.278 41 W HA 0.477 5.138 4.660 0.001 0.000 0.317 41 W C 0.177 176.751 176.519 0.092 0.000 1.030 41 W CA -0.565 56.758 57.345 -0.037 0.000 1.334 41 W CB 1.017 30.359 29.460 -0.197 0.000 1.215 41 W HN 0.497 nan 8.180 nan 0.000 0.405 42 E N 3.934 124.343 120.200 0.349 0.000 2.283 42 E HA 0.210 4.559 4.350 -0.003 0.000 0.278 42 E C -2.284 174.586 176.600 0.451 0.000 1.027 42 E CA -2.102 54.490 56.400 0.320 0.000 0.843 42 E CB 0.587 30.396 29.700 0.183 0.000 1.062 42 E HN 0.015 nan 8.360 nan 0.000 0.401 43 P HA -0.052 nan 4.420 nan 0.000 0.263 43 P C -0.449 176.939 177.300 0.146 0.000 1.195 43 P CA 0.363 63.555 63.100 0.153 0.000 0.762 43 P CB 0.152 31.916 31.700 0.107 0.000 0.799 44 F N 3.701 123.602 119.950 -0.082 0.000 2.592 44 F HA 0.575 5.099 4.527 -0.004 0.000 0.280 44 F C 0.222 175.997 175.800 -0.042 0.000 1.083 44 F CA 0.548 58.555 58.000 0.011 0.000 1.365 44 F CB 0.482 39.565 39.000 0.139 0.000 1.100 44 F HN 0.381 nan 8.300 nan 0.000 0.633 45 A N -0.316 122.418 122.820 -0.142 0.000 2.590 45 A HA 0.587 4.906 4.320 -0.003 0.000 0.294 45 A C -1.090 176.369 177.584 -0.208 0.000 1.046 45 A CA -0.000 51.898 52.037 -0.232 0.000 0.684 45 A CB 0.339 19.182 19.000 -0.261 0.000 1.279 45 A HN 0.489 nan 8.150 nan 0.000 0.415 46 S N -0.269 115.295 115.700 -0.227 0.000 2.638 46 S HA 1.005 5.474 4.470 -0.003 0.000 0.274 46 S C -0.122 174.321 174.600 -0.262 0.000 1.157 46 S CA 0.047 58.060 58.200 -0.312 0.000 0.826 46 S CB 1.432 64.369 63.200 -0.439 0.000 1.139 46 S HN 2.712 nan 8.310 nan 0.000 0.474 47 G N 0.177 108.801 108.800 -0.293 0.000 2.428 47 G HA2 0.560 4.519 3.960 -0.003 0.000 0.304 47 G HA3 0.560 4.519 3.960 -0.003 0.000 0.304 47 G C -2.266 172.522 174.900 -0.186 0.000 1.303 47 G CA -0.828 44.152 45.100 -0.200 0.000 0.825 47 G HN 0.775 nan 8.290 nan 0.000 0.484 48 K N 0.205 120.526 120.400 -0.133 0.000 2.468 48 K HA 0.622 4.941 4.320 -0.003 0.000 0.252 48 K C 0.180 176.720 176.600 -0.099 0.000 0.932 48 K CA -0.531 55.690 56.287 -0.110 0.000 0.794 48 K CB 1.874 34.326 32.500 -0.081 0.000 1.241 48 K HN 0.878 nan 8.250 nan 0.000 0.428 49 T N -0.078 114.412 114.554 -0.108 0.000 2.926 49 T HA 0.131 4.480 4.350 -0.003 0.000 0.307 49 T C 0.734 175.392 174.700 -0.070 0.000 1.059 49 T CA -0.468 61.568 62.100 -0.106 0.000 1.122 49 T CB 0.986 69.772 68.868 -0.136 0.000 0.972 49 T HN 0.554 nan 8.240 nan 0.000 0.545 50 S N 1.908 117.577 115.700 -0.052 0.000 2.607 50 S HA 0.259 4.728 4.470 -0.003 0.000 0.272 50 S C 1.155 175.741 174.600 -0.024 0.000 1.166 50 S CA -0.812 57.372 58.200 -0.026 0.000 1.021 50 S CB 0.343 63.541 63.200 -0.002 0.000 1.113 50 S HN 0.730 nan 8.310 nan 0.000 0.531 51 E N 0.884 121.077 120.200 -0.011 0.000 2.338 51 E HA -0.052 4.297 4.350 -0.003 0.000 0.197 51 E C 1.887 178.482 176.600 -0.008 0.000 1.007 51 E CA 1.241 57.637 56.400 -0.007 0.000 0.849 51 E CB -0.506 29.193 29.700 -0.002 0.000 0.774 51 E HN 0.729 nan 8.360 nan 0.000 0.506 52 S N -1.161 114.536 115.700 -0.006 0.000 2.556 52 S HA 0.309 4.778 4.470 -0.003 0.000 0.216 52 S C 1.472 176.056 174.600 -0.027 0.000 0.970 52 S CA 0.319 58.516 58.200 -0.006 0.000 0.912 52 S CB 0.508 63.716 63.200 0.013 0.000 0.790 52 S HN 0.246 nan 8.310 nan 0.000 0.504 53 G N 0.770 109.540 108.800 -0.049 0.000 2.136 53 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.242 53 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.242 53 G C -0.326 174.509 174.900 -0.109 0.000 0.989 53 G CA 0.104 45.150 45.100 -0.091 0.000 0.682 53 G HN 0.601 nan 8.290 nan 0.000 0.522 54 E N -1.044 119.100 120.200 -0.093 0.000 2.212 54 E HA 0.717 5.066 4.350 -0.003 0.000 0.270 54 E C -0.845 175.642 176.600 -0.188 0.000 0.956 54 E CA -1.091 55.211 56.400 -0.164 0.000 0.825 54 E CB 2.166 31.796 29.700 -0.116 0.000 1.167 54 E HN 0.202 nan 8.360 nan 0.000 0.400 55 L N 2.525 123.558 121.223 -0.318 0.000 2.415 55 L HA 0.362 4.700 4.340 -0.003 0.000 0.268 55 L C -1.625 175.022 176.870 -0.371 0.000 0.984 55 L CA -0.203 54.490 54.840 -0.245 0.000 0.853 55 L CB 0.683 42.628 42.059 -0.191 0.000 1.215 55 L HN 0.569 nan 8.230 nan 0.000 0.419 56 H N 2.550 121.577 119.070 -0.070 0.000 2.676 56 H HA 0.742 5.296 4.556 -0.003 0.000 0.352 56 H C 0.863 176.145 175.328 -0.076 0.000 1.193 56 H CA -0.044 55.964 56.048 -0.068 0.000 1.243 56 H CB 1.853 31.582 29.762 -0.054 0.000 1.751 56 H HN 0.750 nan 8.280 nan 0.000 0.567 57 G N 0.346 109.183 108.800 0.061 0.000 2.143 57 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.248 57 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.248 57 G C 0.870 175.731 174.900 -0.066 0.000 0.991 57 G CA 0.605 45.700 45.100 -0.009 0.000 0.689 57 G HN 0.515 nan 8.290 nan 0.000 0.522 58 L N -0.028 121.138 121.223 -0.094 0.000 2.046 58 L HA 0.092 4.431 4.340 -0.003 0.000 0.208 58 L C 1.935 178.702 176.870 -0.173 0.000 1.077 58 L CA 2.086 56.843 54.840 -0.138 0.000 0.747 58 L CB -0.499 41.478 42.059 -0.136 0.000 0.896 58 L HN 0.600 nan 8.230 nan 0.000 0.432 59 T N -4.154 110.312 114.554 -0.146 0.000 2.669 59 T HA 0.529 4.878 4.350 -0.003 0.000 0.283 59 T C -0.337 174.340 174.700 -0.038 0.000 1.019 59 T CA -0.478 61.551 62.100 -0.119 0.000 1.039 59 T CB 1.765 70.622 68.868 -0.018 0.000 1.374 59 T HN 0.086 nan 8.240 nan 0.000 0.523 60 T N -2.015 112.562 114.554 0.038 0.000 2.930 60 T HA 0.504 4.853 4.350 -0.003 0.000 0.290 60 T C 0.764 175.568 174.700 0.174 0.000 1.052 60 T CA -0.909 61.237 62.100 0.077 0.000 1.017 60 T CB 1.952 70.854 68.868 0.057 0.000 1.137 60 T HN 0.622 nan 8.240 nan 0.000 0.511 61 E N 0.568 120.867 120.200 0.165 0.000 2.097 61 E HA -0.218 4.130 4.350 -0.003 0.000 0.196 61 E C 1.789 178.509 176.600 0.201 0.000 1.000 61 E CA 1.489 58.016 56.400 0.211 0.000 0.804 61 E CB -0.030 29.755 29.700 0.142 0.000 0.740 61 E HN 0.784 nan 8.360 nan 0.000 0.454 62 E N 0.516 120.804 120.200 0.147 0.000 2.077 62 E HA -0.216 4.133 4.350 -0.003 0.000 0.193 62 E C 2.122 178.824 176.600 0.171 0.000 0.989 62 E CA 1.044 57.521 56.400 0.129 0.000 0.800 62 E CB 0.051 29.805 29.700 0.089 0.000 0.746 62 E HN 0.247 nan 8.360 nan 0.000 0.452 63 E N -0.213 120.112 120.200 0.210 0.000 2.299 63 E HA -0.119 4.229 4.350 -0.003 0.000 0.193 63 E C 0.199 177.100 176.600 0.502 0.000 0.998 63 E CA -0.021 56.542 56.400 0.273 0.000 0.851 63 E CB 0.118 29.918 29.700 0.167 0.000 0.795 63 E HN 0.060 nan 8.360 nan 0.000 0.492 64 F N 3.620 123.744 119.950 0.290 0.000 2.626 64 F HA 0.156 4.681 4.527 -0.002 0.000 0.353 64 F C 0.049 175.943 175.800 0.157 0.000 1.230 64 F CA -1.273 56.886 58.000 0.264 0.000 1.298 64 F CB -0.521 38.571 39.000 0.153 0.000 1.670 64 F HN -0.189 nan 8.300 nan 0.000 0.633 65 V N 0.231 120.239 119.914 0.158 0.000 3.403 65 V HA 0.362 4.480 4.120 -0.003 0.000 0.305 65 V C 0.772 176.810 176.094 -0.093 0.000 1.060 65 V CA -1.098 61.212 62.300 0.018 0.000 1.053 65 V CB 0.547 32.413 31.823 0.073 0.000 1.198 65 V HN 0.369 nan 8.190 nan 0.000 0.447 66 E N 0.430 120.585 120.200 -0.075 0.000 2.437 66 E HA 0.454 4.803 4.350 -0.003 0.000 0.263 66 E C 0.068 176.630 176.600 -0.063 0.000 1.030 66 E CA 1.197 57.549 56.400 -0.080 0.000 0.934 66 E CB 0.749 30.417 29.700 -0.052 0.000 0.943 66 E HN 1.217 nan 8.360 nan 0.000 0.444 67 G N 2.434 111.199 108.800 -0.058 0.000 2.320 67 G HA2 0.253 4.212 3.960 -0.003 0.000 0.296 67 G HA3 0.253 4.212 3.960 -0.003 0.000 0.296 67 G C -1.253 173.528 174.900 -0.199 0.000 1.306 67 G CA -0.814 44.164 45.100 -0.204 0.000 0.836 67 G HN 0.463 nan 8.290 nan 0.000 0.517 68 I N 0.724 121.102 120.570 -0.320 0.000 2.336 68 I HA 0.466 4.634 4.170 -0.003 0.000 0.292 68 I C -0.893 175.050 176.117 -0.290 0.000 0.991 68 I CA -0.626 60.554 61.300 -0.200 0.000 1.227 68 I CB 1.327 39.270 38.000 -0.095 0.000 1.366 68 I HN 0.379 nan 8.210 nan 0.000 0.466 69 Y N 4.642 124.777 120.300 -0.275 0.000 2.509 69 Y HA 0.499 5.048 4.550 -0.002 0.000 0.341 69 Y C -0.044 175.668 175.900 -0.314 0.000 1.038 69 Y CA -0.891 57.024 58.100 -0.309 0.000 1.089 69 Y CB 1.896 39.942 38.460 -0.690 0.000 1.241 69 Y HN 0.392 nan 8.280 nan 0.000 0.468 70 K N 1.533 121.851 120.400 -0.138 0.000 2.463 70 K HA 0.691 5.009 4.320 -0.003 0.000 0.255 70 K C -2.183 174.424 176.600 0.010 0.000 0.942 70 K CA -0.562 55.559 56.287 -0.277 0.000 0.814 70 K CB 1.274 33.204 32.500 -0.951 0.000 1.122 70 K HN 0.510 nan 8.250 nan 0.000 0.425 71 V N 4.389 124.352 119.914 0.082 0.000 2.328 71 V HA 0.239 4.358 4.120 -0.003 0.000 0.278 71 V C -0.387 175.727 176.094 0.034 0.000 1.021 71 V CA -0.581 61.776 62.300 0.096 0.000 0.838 71 V CB 0.966 32.878 31.823 0.148 0.000 0.999 71 V HN 0.842 nan 8.190 nan 0.000 0.447 72 E N 5.834 126.058 120.200 0.040 0.000 2.151 72 E HA 0.556 4.904 4.350 -0.003 0.000 0.275 72 E C -1.184 175.404 176.600 -0.019 0.000 0.936 72 E CA -0.605 55.775 56.400 -0.033 0.000 0.777 72 E CB 1.285 30.961 29.700 -0.041 0.000 1.108 72 E HN 0.649 nan 8.360 nan 0.000 0.401 73 I N 3.998 124.534 120.570 -0.057 0.000 2.362 73 I HA 0.179 4.348 4.170 -0.003 0.000 0.289 73 I C -0.621 175.491 176.117 -0.009 0.000 0.994 73 I CA -0.919 60.346 61.300 -0.059 0.000 1.158 73 I CB 1.622 39.545 38.000 -0.129 0.000 1.315 73 I HN 0.467 nan 8.210 nan 0.000 0.451 74 D N 5.444 125.858 120.400 0.024 0.000 2.558 74 D HA 0.045 4.683 4.640 -0.003 0.000 0.221 74 D C 1.581 177.929 176.300 0.080 0.000 1.143 74 D CA 0.050 54.102 54.000 0.087 0.000 1.010 74 D CB 0.747 41.619 40.800 0.119 0.000 1.068 74 D HN 0.630 nan 8.370 nan 0.000 0.511 75 T N -1.549 113.057 114.554 0.087 0.000 2.867 75 T HA -0.179 4.170 4.350 -0.003 0.000 0.268 75 T C 1.718 176.579 174.700 0.268 0.000 1.057 75 T CA 0.662 62.834 62.100 0.121 0.000 1.136 75 T CB 0.289 69.248 68.868 0.152 0.000 0.874 75 T HN 0.206 nan 8.240 nan 0.000 0.466 76 K N 1.011 121.550 120.400 0.232 0.000 2.062 76 K HA -0.034 4.284 4.320 -0.003 0.000 0.205 76 K C 2.566 179.281 176.600 0.191 0.000 1.051 76 K CA 1.272 57.698 56.287 0.232 0.000 0.941 76 K CB -0.279 32.296 32.500 0.126 0.000 0.719 76 K HN 0.318 nan 8.250 nan 0.000 0.440 77 S N 0.400 116.184 115.700 0.140 0.000 2.353 77 S HA -0.201 4.267 4.470 -0.003 0.000 0.222 77 S C 1.589 176.242 174.600 0.088 0.000 1.035 77 S CA 1.477 59.738 58.200 0.102 0.000 1.025 77 S CB -0.630 62.623 63.200 0.088 0.000 0.902 77 S HN 0.430 nan 8.310 nan 0.000 0.440 78 Y N 0.904 121.178 120.300 -0.044 0.000 2.030 78 Y HA -0.306 4.243 4.550 -0.002 0.000 0.272 78 Y C 1.964 177.790 175.900 -0.124 0.000 1.185 78 Y CA 1.754 59.758 58.100 -0.160 0.000 1.120 78 Y CB -0.718 37.543 38.460 -0.333 0.000 0.955 78 Y HN 0.321 nan 8.280 nan 0.000 0.495 79 W N 0.321 121.617 121.300 -0.007 0.000 2.467 79 W HA -0.120 4.539 4.660 -0.003 0.000 0.275 79 W C 2.343 178.802 176.519 -0.099 0.000 1.239 79 W CA 0.599 57.889 57.345 -0.092 0.000 1.266 79 W CB -0.039 29.457 29.460 0.059 0.000 1.112 79 W HN -0.120 nan 8.180 nan 0.000 0.576 80 K N 0.386 120.886 120.400 0.166 0.000 2.002 80 K HA -0.092 4.226 4.320 -0.003 0.000 0.209 80 K C 2.105 178.722 176.600 0.030 0.000 1.048 80 K CA 1.569 57.911 56.287 0.092 0.000 0.930 80 K CB -1.294 31.251 32.500 0.075 0.000 0.714 80 K HN 0.105 nan 8.250 nan 0.000 0.438 81 A N 0.976 123.784 122.820 -0.021 0.000 2.186 81 A HA -0.079 4.239 4.320 -0.003 0.000 0.219 81 A C 1.765 179.304 177.584 -0.075 0.000 1.159 81 A CA 1.008 53.015 52.037 -0.050 0.000 0.680 81 A CB -0.562 18.397 19.000 -0.068 0.000 0.787 81 A HN 0.245 nan 8.150 nan 0.000 0.467 82 L N -1.450 119.720 121.223 -0.088 0.000 2.685 82 L HA 0.312 4.651 4.340 -0.003 0.000 0.233 82 L C 1.450 178.343 176.870 0.038 0.000 1.173 82 L CA 0.330 55.145 54.840 -0.042 0.000 0.961 82 L CB -0.337 41.669 42.059 -0.087 0.000 1.217 82 L HN 0.460 nan 8.230 nan 0.000 0.478 83 G N 1.071 109.895 108.800 0.041 0.000 2.148 83 G HA2 -0.291 3.668 3.960 -0.003 0.000 0.254 83 G HA3 -0.291 3.668 3.960 -0.003 0.000 0.254 83 G C 0.047 174.985 174.900 0.063 0.000 0.981 83 G CA 0.033 45.160 45.100 0.045 0.000 0.670 83 G HN 0.330 nan 8.290 nan 0.000 0.528 84 I N 1.076 121.708 120.570 0.103 0.000 2.392 84 I HA 0.469 4.637 4.170 -0.003 0.000 0.295 84 I C 0.299 176.465 176.117 0.082 0.000 0.985 84 I CA -0.574 60.780 61.300 0.089 0.000 1.221 84 I CB 2.070 40.129 38.000 0.097 0.000 1.366 84 I HN 0.010 nan 8.210 nan 0.000 0.467 85 S N 7.273 122.995 115.700 0.037 0.000 2.434 85 S HA 0.393 4.861 4.470 -0.003 0.000 0.318 85 S C -2.178 172.397 174.600 -0.043 0.000 1.062 85 S CA -1.077 57.137 58.200 0.023 0.000 1.116 85 S CB 0.332 63.550 63.200 0.030 0.000 0.977 85 S HN 0.402 nan 8.310 nan 0.000 0.480 86 P HA 0.306 nan 4.420 nan 0.000 0.278 86 P C 0.626 177.712 177.300 -0.357 0.000 1.266 86 P CA -0.766 62.174 63.100 -0.268 0.000 0.807 86 P CB 0.672 32.311 31.700 -0.101 0.000 1.094 87 F N 0.545 119.993 119.950 -0.836 0.000 2.128 87 F HA -0.052 4.474 4.527 -0.003 0.000 0.295 87 F C 0.990 176.506 175.800 -0.473 0.000 1.100 87 F CA 1.178 58.714 58.000 -0.773 0.000 1.260 87 F CB -0.762 37.591 39.000 -1.077 0.000 1.009 87 F HN 0.294 nan 8.300 nan 0.000 0.476 88 H N 0.423 119.443 119.070 -0.084 0.000 2.562 88 H HA 0.138 4.692 4.556 -0.003 0.000 0.352 88 H C 1.294 176.531 175.328 -0.152 0.000 1.125 88 H CA -0.073 55.919 56.048 -0.094 0.000 1.379 88 H CB 0.590 30.467 29.762 0.191 0.000 1.464 88 H HN 0.067 nan 8.280 nan 0.000 0.563 89 E N 1.555 121.656 120.200 -0.164 0.000 2.072 89 E HA -0.061 4.288 4.350 -0.003 0.000 0.190 89 E C 0.408 176.911 176.600 -0.162 0.000 0.982 89 E CA 1.179 57.421 56.400 -0.263 0.000 0.803 89 E CB 0.163 29.576 29.700 -0.479 0.000 0.755 89 E HN 0.805 nan 8.360 nan 0.000 0.453 90 H N -3.264 115.844 119.070 0.063 0.000 2.863 90 H HA 0.655 5.209 4.556 -0.002 0.000 0.274 90 H C -1.358 173.900 175.328 -0.116 0.000 1.457 90 H CA -0.896 55.147 56.048 -0.008 0.000 1.151 90 H CB 0.975 30.727 29.762 -0.017 0.000 1.844 90 H HN -0.047 nan 8.280 nan 0.000 0.562 91 A N 1.226 124.012 122.820 -0.056 0.000 2.319 91 A HA 0.474 4.793 4.320 -0.003 0.000 0.310 91 A C -0.636 176.877 177.584 -0.118 0.000 1.152 91 A CA -0.718 51.069 52.037 -0.416 0.000 0.783 91 A CB 0.790 19.172 19.000 -1.030 0.000 1.184 91 A HN 0.621 nan 8.150 nan 0.000 0.474 92 E N 1.462 121.674 120.200 0.021 0.000 2.187 92 E HA 0.640 4.988 4.350 -0.003 0.000 0.268 92 E C -1.228 175.413 176.600 0.068 0.000 0.896 92 E CA -0.925 55.481 56.400 0.010 0.000 0.766 92 E CB 2.172 31.859 29.700 -0.022 0.000 1.142 92 E HN 0.185 nan 8.360 nan 0.000 0.408 93 V N 3.129 123.090 119.914 0.079 0.000 2.448 93 V HA 0.360 4.479 4.120 -0.003 0.000 0.295 93 V C -0.620 175.612 176.094 0.230 0.000 1.025 93 V CA -0.815 61.583 62.300 0.164 0.000 0.859 93 V CB 1.665 33.585 31.823 0.161 0.000 0.988 93 V HN 0.609 nan 8.190 nan 0.000 0.431 94 V N 6.460 126.521 119.914 0.246 0.000 2.487 94 V HA 0.713 4.832 4.120 -0.003 0.000 0.298 94 V C -0.704 175.593 176.094 0.339 0.000 1.028 94 V CA -0.548 61.877 62.300 0.209 0.000 0.860 94 V CB 1.349 33.254 31.823 0.137 0.000 0.991 94 V HN 0.823 nan 8.190 nan 0.000 0.427 95 F N 0.918 120.946 119.950 0.131 0.000 2.641 95 F HA 0.709 5.235 4.527 -0.001 0.000 0.308 95 F C -0.292 175.580 175.800 0.121 0.000 1.105 95 F CA -0.931 57.133 58.000 0.107 0.000 0.964 95 F CB 1.046 40.087 39.000 0.068 0.000 1.294 95 F HN 0.258 nan 8.300 nan 0.000 0.442 96 T N 2.463 117.126 114.554 0.181 0.000 2.851 96 T HA 0.640 4.988 4.350 -0.003 0.000 0.298 96 T C -0.046 174.750 174.700 0.160 0.000 0.977 96 T CA 0.295 62.452 62.100 0.095 0.000 1.126 96 T CB 0.767 69.688 68.868 0.087 0.000 0.916 96 T HN 0.941 nan 8.240 nan 0.000 0.529 97 A N 3.466 126.295 122.820 0.016 0.000 2.401 97 A HA 0.688 5.007 4.320 -0.003 0.000 0.310 97 A C 0.476 178.003 177.584 -0.096 0.000 1.075 97 A CA -0.923 51.056 52.037 -0.097 0.000 0.746 97 A CB 0.639 19.301 19.000 -0.563 0.000 1.277 97 A HN 0.803 nan 8.150 nan 0.000 0.425 98 N N 0.490 119.210 118.700 0.033 0.000 2.741 98 N HA -0.184 4.555 4.740 -0.003 0.000 0.250 98 N C 0.049 175.559 175.510 0.000 0.000 1.115 98 N CA 1.386 54.433 53.050 -0.005 0.000 0.724 98 N CB -0.687 37.694 38.487 -0.177 0.000 1.090 98 N HN 0.855 nan 8.380 nan 0.000 0.558 99 D N -0.149 120.272 120.400 0.036 0.000 2.355 99 D HA 0.113 4.751 4.640 -0.003 0.000 0.218 99 D C 0.236 176.552 176.300 0.027 0.000 1.004 99 D CA 0.834 54.849 54.000 0.024 0.000 0.880 99 D CB 0.200 41.020 40.800 0.034 0.000 0.911 99 D HN 0.345 nan 8.370 nan 0.000 0.528 100 S N -0.810 114.912 115.700 0.036 0.000 2.941 100 S HA 0.604 5.073 4.470 -0.003 0.000 0.251 100 S C 0.349 174.964 174.600 0.024 0.000 1.029 100 S CA -0.317 57.899 58.200 0.027 0.000 1.062 100 S CB 1.163 64.380 63.200 0.030 0.000 0.977 100 S HN 0.376 nan 8.310 nan 0.000 0.552 101 G N 2.571 111.385 108.800 0.023 0.000 2.462 101 G HA2 0.055 4.013 3.960 -0.003 0.000 0.685 101 G HA3 0.055 4.013 3.960 -0.003 0.000 0.685 101 G C -3.535 171.384 174.900 0.032 0.000 1.295 101 G CA -1.183 43.930 45.100 0.021 0.000 0.941 101 G HN 0.079 nan 8.290 nan 0.000 0.554 102 P HA 0.487 nan 4.420 nan 0.000 0.275 102 P C -0.504 176.830 177.300 0.057 0.000 1.227 102 P CA -0.017 63.120 63.100 0.063 0.000 0.781 102 P CB 0.941 32.686 31.700 0.074 0.000 0.906 103 R N 0.969 121.525 120.500 0.094 0.000 2.888 103 R HA 0.769 5.108 4.340 -0.003 0.000 0.266 103 R C 0.197 176.461 176.300 -0.060 0.000 1.020 103 R CA -0.945 55.101 56.100 -0.091 0.000 0.963 103 R CB 0.970 31.052 30.300 -0.363 0.000 1.197 103 R HN 0.476 nan 8.270 nan 0.000 0.481 104 R N 1.144 121.521 120.500 -0.205 0.000 2.346 104 R HA 0.594 4.933 4.340 -0.003 0.000 0.311 104 R C -0.997 175.125 176.300 -0.297 0.000 0.983 104 R CA -0.386 55.663 56.100 -0.085 0.000 0.880 104 R CB 0.386 30.665 30.300 -0.035 0.000 1.100 104 R HN 0.604 nan 8.270 nan 0.000 0.453 105 Y N 0.511 120.846 120.300 0.059 0.000 2.350 105 Y HA 0.488 5.037 4.550 -0.002 0.000 0.338 105 Y C 0.280 176.139 175.900 -0.068 0.000 0.961 105 Y CA -0.592 57.500 58.100 -0.014 0.000 1.100 105 Y CB 2.945 41.410 38.460 0.009 0.000 1.179 105 Y HN 0.625 nan 8.280 nan 0.000 0.454 106 T N 5.236 119.803 114.554 0.023 0.000 2.779 106 T HA 0.485 4.834 4.350 -0.003 0.000 0.280 106 T C -0.504 174.166 174.700 -0.050 0.000 0.987 106 T CA -0.554 61.532 62.100 -0.023 0.000 0.966 106 T CB 0.520 69.367 68.868 -0.034 0.000 0.933 106 T HN 0.276 nan 8.240 nan 0.000 0.442 107 I N 3.385 123.912 120.570 -0.072 0.000 2.330 107 I HA 0.469 4.637 4.170 -0.003 0.000 0.286 107 I C 0.573 176.650 176.117 -0.068 0.000 1.025 107 I CA -0.911 60.337 61.300 -0.086 0.000 1.197 107 I CB 0.340 38.285 38.000 -0.091 0.000 1.358 107 I HN 0.647 nan 8.210 nan 0.000 0.467 108 A N 5.600 128.389 122.820 -0.051 0.000 2.310 108 A HA 0.860 5.179 4.320 -0.003 0.000 0.299 108 A C 0.002 177.572 177.584 -0.024 0.000 1.147 108 A CA -0.404 51.607 52.037 -0.043 0.000 0.818 108 A CB 0.953 19.936 19.000 -0.028 0.000 1.096 108 A HN 0.807 nan 8.150 nan 0.000 0.495 109 A N 1.548 124.348 122.820 -0.034 0.000 2.371 109 A HA 0.662 4.980 4.320 -0.003 0.000 0.311 109 A C -1.049 176.541 177.584 0.010 0.000 1.068 109 A CA -0.465 51.572 52.037 -0.001 0.000 0.744 109 A CB 1.096 20.058 19.000 -0.064 0.000 1.239 109 A HN 1.472 nan 8.150 nan 0.000 0.435 110 L N 2.898 124.168 121.223 0.078 0.000 2.296 110 L HA 0.730 5.068 4.340 -0.003 0.000 0.286 110 L C -1.244 175.729 176.870 0.172 0.000 1.023 110 L CA -0.213 54.682 54.840 0.091 0.000 0.812 110 L CB 0.969 43.081 42.059 0.089 0.000 1.223 110 L HN 0.604 nan 8.230 nan 0.000 0.421 111 L N 4.507 125.845 121.223 0.192 0.000 2.341 111 L HA 0.710 5.049 4.340 -0.003 0.000 0.278 111 L C -0.246 176.990 176.870 0.611 0.000 1.005 111 L CA -0.398 54.672 54.840 0.384 0.000 0.818 111 L CB 1.832 44.075 42.059 0.305 0.000 1.259 111 L HN 0.612 nan 8.230 nan 0.000 0.418 112 S N 1.715 117.741 115.700 0.543 0.000 2.599 112 S HA 0.452 4.921 4.470 -0.003 0.000 0.287 112 S C -2.088 172.489 174.600 -0.037 0.000 1.105 112 S CA -1.051 57.327 58.200 0.297 0.000 0.899 112 S CB 2.396 65.700 63.200 0.173 0.000 1.100 112 S HN 0.351 nan 8.310 nan 0.000 0.482 113 P HA -0.118 nan 4.420 nan 0.000 0.216 113 P C 0.155 177.325 177.300 -0.217 0.000 1.154 113 P CA 1.558 64.215 63.100 -0.738 0.000 0.865 113 P CB 0.033 31.436 31.700 -0.494 0.000 0.789 114 Y N -2.142 118.124 120.300 -0.058 0.000 2.584 114 Y HA 0.448 4.996 4.550 -0.002 0.000 0.254 114 Y C 0.684 176.672 175.900 0.147 0.000 1.177 114 Y CA -0.034 58.080 58.100 0.024 0.000 1.216 114 Y CB 0.537 38.933 38.460 -0.106 0.000 1.172 114 Y HN -0.169 nan 8.280 nan 0.000 0.529 115 S N 0.003 115.894 115.700 0.317 0.000 2.537 115 S HA 0.653 5.122 4.470 -0.003 0.000 0.270 115 S C -1.701 173.036 174.600 0.228 0.000 1.142 115 S CA -0.510 57.817 58.200 0.211 0.000 0.870 115 S CB 0.854 64.120 63.200 0.109 0.000 1.112 115 S HN 0.209 nan 8.310 nan 0.000 0.466 116 Y N 0.135 120.456 120.300 0.036 0.000 2.609 116 Y HA 0.830 5.378 4.550 -0.003 0.000 0.336 116 Y C -0.754 175.149 175.900 0.005 0.000 1.129 116 Y CA -0.854 57.260 58.100 0.023 0.000 1.040 116 Y CB 1.032 39.477 38.460 -0.024 0.000 1.310 116 Y HN 0.580 nan 8.280 nan 0.000 0.460 117 S N 1.086 116.921 115.700 0.226 0.000 2.570 117 S HA 0.785 5.254 4.470 -0.003 0.000 0.286 117 S C -1.457 173.264 174.600 0.203 0.000 1.099 117 S CA -0.136 58.134 58.200 0.116 0.000 0.913 117 S CB 2.071 65.306 63.200 0.059 0.000 1.085 117 S HN 1.154 nan 8.310 nan 0.000 0.480 118 T N 1.426 116.068 114.554 0.146 0.000 2.952 118 T HA 0.678 5.026 4.350 -0.003 0.000 0.305 118 T C -1.025 173.708 174.700 0.055 0.000 1.064 118 T CA -0.200 61.967 62.100 0.112 0.000 1.008 118 T CB 1.433 70.389 68.868 0.146 0.000 1.078 118 T HN 1.052 nan 8.240 nan 0.000 0.459 119 T N 1.604 116.172 114.554 0.023 0.000 2.893 119 T HA 0.823 5.171 4.350 -0.003 0.000 0.293 119 T C -0.686 173.999 174.700 -0.025 0.000 1.027 119 T CA -0.597 61.505 62.100 0.003 0.000 0.988 119 T CB 1.529 70.400 68.868 0.005 0.000 1.043 119 T HN 0.925 nan 8.240 nan 0.000 0.461 120 A N 2.798 125.595 122.820 -0.037 0.000 2.330 120 A HA 0.765 5.083 4.320 -0.003 0.000 0.327 120 A C -0.539 177.019 177.584 -0.044 0.000 1.155 120 A CA -0.750 51.249 52.037 -0.064 0.000 0.803 120 A CB 1.303 20.237 19.000 -0.109 0.000 1.208 120 A HN 0.953 nan 8.150 nan 0.000 0.477 121 V N 2.973 122.857 119.914 -0.049 0.000 2.409 121 V HA 0.494 4.613 4.120 -0.003 0.000 0.291 121 V C -0.522 175.514 176.094 -0.097 0.000 1.020 121 V CA -0.450 61.817 62.300 -0.056 0.000 0.848 121 V CB 1.309 33.105 31.823 -0.045 0.000 0.990 121 V HN 0.629 nan 8.190 nan 0.000 0.430 122 V N 4.385 124.222 119.914 -0.129 0.000 2.483 122 V HA 0.720 4.839 4.120 -0.003 0.000 0.297 122 V C 0.143 176.120 176.094 -0.195 0.000 1.027 122 V CA -0.304 61.839 62.300 -0.261 0.000 0.855 122 V CB 2.113 33.784 31.823 -0.252 0.000 0.995 122 V HN 1.022 nan 8.190 nan 0.000 0.424 123 T N 1.322 115.748 114.554 -0.213 0.000 2.916 123 T HA 0.779 5.127 4.350 -0.003 0.000 0.292 123 T C -0.709 173.914 174.700 -0.128 0.000 1.064 123 T CA -0.711 61.311 62.100 -0.131 0.000 1.011 123 T CB 2.611 71.427 68.868 -0.086 0.000 1.152 123 T HN 0.572 nan 8.240 nan 0.000 0.510 124 N N 0.000 118.654 118.700 -0.076 0.000 1.763 124 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 124 N CA 0.000 53.018 53.050 -0.053 0.000 0.885 124 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667