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 3kgs_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA MHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN 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 0.000 174.988 174.990 -0.003 0.000 1.270 10 C CA 0.000 59.023 59.018 0.008 0.000 1.963 10 C CB 0.000 27.734 27.740 -0.009 0.000 2.134 11 P HA 0.220 nan 4.420 nan 0.000 0.249 11 P C -0.228 177.037 177.300 -0.059 0.000 1.229 11 P CA 0.589 63.706 63.100 0.028 0.000 0.788 11 P CB 0.205 32.017 31.700 0.188 0.000 1.072 12 L N -0.075 121.025 121.223 -0.205 0.000 2.470 12 L HA 0.636 4.976 4.340 0.000 0.000 0.268 12 L C -1.243 175.523 176.870 -0.175 0.000 0.964 12 L CA -0.752 53.956 54.840 -0.221 0.000 0.839 12 L CB 2.211 43.984 42.059 -0.477 0.000 1.276 12 L HN -0.236 nan 8.230 nan 0.000 0.403 13 M N 5.300 124.807 119.600 -0.155 0.000 2.446 13 M HA 0.623 5.103 4.480 0.000 0.000 0.294 13 M C -1.967 174.204 176.300 -0.216 0.000 1.158 13 M CA -0.572 54.581 55.300 -0.244 0.000 0.899 13 M CB 2.267 34.688 32.600 -0.298 0.000 1.687 13 M HN 0.376 nan 8.290 nan 0.000 0.455 14 V N 4.260 124.028 119.914 -0.245 0.000 2.495 14 V HA 0.543 4.663 4.120 0.000 0.000 0.298 14 V C -0.547 175.429 176.094 -0.197 0.000 1.031 14 V CA -0.805 61.381 62.300 -0.190 0.000 0.871 14 V CB 1.998 33.721 31.823 -0.165 0.000 0.988 14 V HN 0.840 nan 8.190 nan 0.000 0.432 15 K N 3.585 123.893 120.400 -0.153 0.000 2.345 15 K HA 0.812 5.132 4.320 0.000 0.000 0.255 15 K C -1.722 174.805 176.600 -0.121 0.000 0.934 15 K CA -0.489 55.719 56.287 -0.131 0.000 0.801 15 K CB 2.107 34.547 32.500 -0.101 0.000 1.137 15 K HN 0.483 nan 8.250 nan 0.000 0.424 16 V N 5.507 125.338 119.914 -0.137 0.000 2.588 16 V HA 0.478 4.598 4.120 0.000 0.000 0.304 16 V C -0.584 175.416 176.094 -0.157 0.000 1.042 16 V CA -0.896 61.304 62.300 -0.167 0.000 0.877 16 V CB 1.460 33.132 31.823 -0.251 0.000 0.996 16 V HN 0.714 nan 8.190 nan 0.000 0.425 17 L N 3.033 124.186 121.223 -0.117 0.000 2.341 17 L HA 0.662 5.002 4.340 0.000 0.000 0.267 17 L C -0.875 175.963 176.870 -0.052 0.000 1.009 17 L CA -0.581 54.217 54.840 -0.070 0.000 0.819 17 L CB 2.343 44.393 42.059 -0.015 0.000 1.323 17 L HN 0.586 nan 8.230 nan 0.000 0.425 18 D N 1.242 121.641 120.400 -0.001 0.000 2.414 18 D HA 0.365 5.005 4.640 0.000 0.000 0.232 18 D C 0.377 176.791 176.300 0.191 0.000 1.070 18 D CA -0.373 53.690 54.000 0.104 0.000 0.839 18 D CB 2.189 43.062 40.800 0.121 0.000 1.079 18 D HN 0.601 nan 8.370 nan 0.000 0.521 19 A N 3.260 126.238 122.820 0.263 0.000 2.206 19 A HA 0.040 4.360 4.320 0.000 0.000 0.211 19 A C 1.835 179.545 177.584 0.211 0.000 1.158 19 A CA 0.449 52.610 52.037 0.206 0.000 0.761 19 A CB 0.156 19.267 19.000 0.185 0.000 0.801 19 A HN 0.476 nan 8.150 nan 0.000 0.473 20 V N -0.489 119.611 119.914 0.310 0.000 2.500 20 V HA -0.074 4.047 4.120 0.000 0.000 0.243 20 V C 2.364 178.572 176.094 0.191 0.000 1.039 20 V CA 1.638 64.088 62.300 0.250 0.000 1.053 20 V CB -0.506 31.523 31.823 0.344 0.000 0.695 20 V HN 0.517 nan 8.190 nan 0.000 0.463 21 R N -0.052 120.571 120.500 0.205 0.000 2.290 21 R HA 0.277 4.617 4.340 0.000 0.000 0.197 21 R C 1.344 177.706 176.300 0.102 0.000 0.913 21 R CA 0.653 56.836 56.100 0.139 0.000 1.040 21 R CB 0.368 30.750 30.300 0.136 0.000 0.992 21 R HN 0.529 nan 8.270 nan 0.000 0.500 22 G N 2.222 111.086 108.800 0.106 0.000 2.298 22 G HA2 -0.271 3.689 3.960 0.000 0.000 0.287 22 G HA3 -0.271 3.689 3.960 0.000 0.000 0.287 22 G C -0.175 174.760 174.900 0.058 0.000 1.075 22 G CA 0.514 45.659 45.100 0.075 0.000 0.960 22 G HN 0.441 nan 8.290 nan 0.000 0.502 23 S N -1.284 114.453 115.700 0.060 0.000 2.638 23 S HA 0.893 5.364 4.470 0.000 0.000 0.274 23 S C -2.951 171.659 174.600 0.017 0.000 1.157 23 S CA -1.261 56.964 58.200 0.041 0.000 0.826 23 S CB 3.140 66.372 63.200 0.053 0.000 1.139 23 S HN 0.249 nan 8.310 nan 0.000 0.474 24 P HA 0.270 nan 4.420 nan 0.000 0.267 24 P C -0.761 176.504 177.300 -0.059 0.000 1.200 24 P CA 0.042 63.121 63.100 -0.035 0.000 0.772 24 P CB 0.182 31.867 31.700 -0.026 0.000 0.855 25 A N 4.830 127.549 122.820 -0.168 0.000 2.316 25 A HA 0.478 4.798 4.320 0.000 0.000 0.311 25 A C 0.639 178.080 177.584 -0.238 0.000 1.339 25 A CA -0.741 51.086 52.037 -0.350 0.000 0.960 25 A CB -0.847 17.672 19.000 -0.801 0.000 1.152 25 A HN 0.614 nan 8.150 nan 0.000 0.547 26 I N -0.463 120.082 120.570 -0.042 0.000 2.488 26 I HA 0.494 4.665 4.170 0.000 0.000 0.299 26 I C 0.203 176.335 176.117 0.025 0.000 0.984 26 I CA -0.672 60.620 61.300 -0.013 0.000 1.250 26 I CB 0.938 38.947 38.000 0.014 0.000 1.389 26 I HN 0.823 nan 8.210 nan 0.000 0.488 27 N N 1.475 120.167 118.700 -0.013 0.000 2.747 27 N HA -0.137 4.604 4.740 0.000 0.000 0.249 27 N C -0.793 174.714 175.510 -0.006 0.000 1.107 27 N CA 0.371 53.418 53.050 -0.005 0.000 0.707 27 N CB -1.185 37.313 38.487 0.017 0.000 1.054 27 N HN 0.446 nan 8.380 nan 0.000 0.555 28 V N 0.723 120.592 119.914 -0.075 0.000 2.455 28 V HA 0.509 4.629 4.120 0.000 0.000 0.273 28 V C 0.921 176.955 176.094 -0.101 0.000 1.045 28 V CA -0.262 61.968 62.300 -0.117 0.000 0.976 28 V CB 1.103 32.761 31.823 -0.275 0.000 0.993 28 V HN 0.333 nan 8.190 nan 0.000 0.475 29 A N 7.802 130.584 122.820 -0.063 0.000 2.354 29 A HA 0.878 5.198 4.320 0.000 0.000 0.269 29 A C -0.132 177.409 177.584 -0.071 0.000 1.109 29 A CA -0.403 51.595 52.037 -0.065 0.000 0.800 29 A CB 0.498 19.491 19.000 -0.012 0.000 1.045 29 A HN 1.039 nan 8.150 nan 0.000 0.489 30 M N 1.775 121.301 119.600 -0.123 0.000 2.520 30 M HA 0.554 5.034 4.480 0.000 0.000 0.283 30 M C -1.705 174.450 176.300 -0.242 0.000 1.237 30 M CA -0.555 54.680 55.300 -0.108 0.000 0.885 30 M CB 1.950 34.470 32.600 -0.134 0.000 1.727 30 M HN 0.674 nan 8.290 nan 0.000 0.468 31 H N 0.791 119.730 119.070 -0.219 0.000 2.572 31 H HA 0.701 5.257 4.556 0.000 0.000 0.359 31 H C -1.248 173.767 175.328 -0.522 0.000 1.134 31 H CA -0.740 55.056 56.048 -0.421 0.000 1.187 31 H CB 2.919 32.381 29.762 -0.500 0.000 1.597 31 H HN 0.585 nan 8.280 nan 0.000 0.524 32 V N 4.248 123.784 119.914 -0.631 0.000 2.435 32 V HA 0.329 4.449 4.120 0.000 0.000 0.290 32 V C -0.529 175.094 176.094 -0.786 0.000 1.030 32 V CA -0.564 61.393 62.300 -0.572 0.000 0.881 32 V CB 0.886 32.323 31.823 -0.643 0.000 0.983 32 V HN 0.474 nan 8.190 nan 0.000 0.445 33 F N 2.709 122.669 119.950 0.017 0.000 2.561 33 F HA 0.697 5.224 4.527 0.001 0.000 0.321 33 F C 0.196 176.342 175.800 0.577 0.000 1.065 33 F CA -0.812 57.365 58.000 0.294 0.000 0.934 33 F CB 1.911 41.053 39.000 0.237 0.000 1.215 33 F HN 0.299 nan 8.300 nan 0.000 0.471 34 R N 2.131 123.054 120.500 0.705 0.000 2.494 34 R HA 0.334 4.674 4.340 0.000 0.000 0.305 34 R C -0.804 175.557 176.300 0.101 0.000 0.959 34 R CA -0.881 55.299 56.100 0.133 0.000 0.864 34 R CB 1.529 31.670 30.300 -0.264 0.000 1.159 34 R HN 0.741 nan 8.270 nan 0.000 0.446 35 K N 2.899 123.215 120.400 -0.141 0.000 2.416 35 K HA 0.168 4.489 4.320 0.000 0.000 0.283 35 K C -0.517 175.883 176.600 -0.334 0.000 1.037 35 K CA -0.010 55.971 56.287 -0.509 0.000 0.995 35 K CB 0.848 32.880 32.500 -0.781 0.000 0.938 35 K HN 0.654 nan 8.250 nan 0.000 0.475 36 A N 3.517 126.162 122.820 -0.292 0.000 2.246 36 A HA 0.475 4.795 4.320 0.000 0.000 0.291 36 A C 1.107 178.572 177.584 -0.197 0.000 1.103 36 A CA 0.301 52.224 52.037 -0.189 0.000 0.844 36 A CB 0.538 19.466 19.000 -0.119 0.000 1.136 36 A HN 0.925 nan 8.150 nan 0.000 0.500 37 A N 0.031 122.768 122.820 -0.140 0.000 1.933 37 A HA -0.133 4.188 4.320 0.000 0.000 0.218 37 A C 1.297 178.807 177.584 -0.123 0.000 1.175 37 A CA 2.092 54.056 52.037 -0.122 0.000 0.628 37 A CB -0.791 18.156 19.000 -0.088 0.000 0.814 37 A HN 0.880 nan 8.150 nan 0.000 0.444 38 D N 0.135 120.465 120.400 -0.117 0.000 2.338 38 D HA 0.031 4.671 4.640 0.000 0.000 0.239 38 D C 0.185 176.393 176.300 -0.152 0.000 1.095 38 D CA 0.669 54.604 54.000 -0.110 0.000 0.888 38 D CB -0.850 39.902 40.800 -0.081 0.000 0.899 38 D HN 0.586 nan 8.370 nan 0.000 0.525 39 D N -0.969 119.302 120.400 -0.215 0.000 2.782 39 D HA -0.274 4.366 4.640 0.000 0.000 0.231 39 D C -0.172 175.880 176.300 -0.412 0.000 1.163 39 D CA 1.433 55.231 54.000 -0.337 0.000 0.680 39 D CB -2.599 38.025 40.800 -0.293 0.000 1.062 39 D HN 0.450 nan 8.370 nan 0.000 0.425 40 T N -4.894 109.473 114.554 -0.311 0.000 2.874 40 T HA 0.509 4.859 4.350 0.000 0.000 0.281 40 T C 0.058 174.542 174.700 -0.360 0.000 0.994 40 T CA -0.924 61.016 62.100 -0.267 0.000 1.015 40 T CB 0.839 69.653 68.868 -0.091 0.000 1.028 40 T HN 0.273 nan 8.240 nan 0.000 0.523 41 W N 0.869 122.135 121.300 -0.058 0.000 2.335 41 W HA 0.418 5.078 4.660 0.000 0.000 0.307 41 W C 0.548 177.145 176.519 0.129 0.000 1.117 41 W CA -0.683 56.645 57.345 -0.028 0.000 1.228 41 W CB 0.666 29.962 29.460 -0.273 0.000 1.240 41 W HN 0.764 nan 8.180 nan 0.000 0.468 42 E N 6.483 126.933 120.200 0.416 0.000 2.081 42 E HA 0.225 4.575 4.350 0.000 0.000 0.281 42 E C -2.061 174.850 176.600 0.518 0.000 0.986 42 E CA -2.397 54.224 56.400 0.368 0.000 0.796 42 E CB 1.009 30.828 29.700 0.198 0.000 1.085 42 E HN 0.016 nan 8.360 nan 0.000 0.398 43 P HA -0.019 nan 4.420 nan 0.000 0.268 43 P C -0.440 176.949 177.300 0.149 0.000 1.205 43 P CA 0.278 63.418 63.100 0.067 0.000 0.771 43 P CB 0.219 31.920 31.700 0.002 0.000 0.858 44 F N 0.526 120.439 119.950 -0.062 0.000 2.964 44 F HA 0.695 5.223 4.527 0.000 0.000 0.371 44 F C -0.309 175.473 175.800 -0.030 0.000 1.026 44 F CA -0.348 57.653 58.000 0.002 0.000 1.106 44 F CB 0.272 39.318 39.000 0.076 0.000 1.135 44 F HN 0.415 nan 8.300 nan 0.000 0.557 45 A N 0.729 123.138 122.820 -0.684 0.000 2.606 45 A HA 0.842 5.162 4.320 0.000 0.000 0.293 45 A C -0.718 176.552 177.584 -0.522 0.000 1.082 45 A CA 0.007 51.751 52.037 -0.488 0.000 0.685 45 A CB 1.037 19.756 19.000 -0.468 0.000 1.284 45 A HN 0.880 nan 8.150 nan 0.000 0.408 46 S N -0.816 114.628 115.700 -0.426 0.000 2.636 46 S HA 0.962 5.432 4.470 0.000 0.000 0.268 46 S C -0.237 174.143 174.600 -0.365 0.000 1.159 46 S CA 0.056 57.933 58.200 -0.539 0.000 0.815 46 S CB 0.943 63.543 63.200 -1.000 0.000 1.130 46 S HN 2.730 nan 8.310 nan 0.000 0.471 47 G N 0.102 108.692 108.800 -0.349 0.000 2.321 47 G HA2 0.567 4.527 3.960 0.000 0.000 0.296 47 G HA3 0.567 4.527 3.960 0.000 0.000 0.296 47 G C -2.230 172.560 174.900 -0.183 0.000 1.287 47 G CA -0.374 44.594 45.100 -0.219 0.000 0.846 47 G HN 1.129 nan 8.290 nan 0.000 0.508 48 K N -1.150 119.174 120.400 -0.127 0.000 2.435 48 K HA 0.748 5.069 4.320 0.000 0.000 0.251 48 K C -0.040 176.507 176.600 -0.089 0.000 0.954 48 K CA -0.473 55.752 56.287 -0.104 0.000 0.820 48 K CB 1.939 34.394 32.500 -0.075 0.000 1.292 48 K HN 0.839 nan 8.250 nan 0.000 0.436 49 T N -0.154 114.342 114.554 -0.097 0.000 2.930 49 T HA 0.113 4.463 4.350 0.000 0.000 0.306 49 T C 0.724 175.391 174.700 -0.054 0.000 1.045 49 T CA -0.381 61.665 62.100 -0.089 0.000 1.134 49 T CB 0.684 69.478 68.868 -0.124 0.000 0.961 49 T HN 0.730 nan 8.240 nan 0.000 0.545 50 S N 1.679 117.361 115.700 -0.030 0.000 2.633 50 S HA 0.097 4.567 4.470 0.000 0.000 0.257 50 S C 1.369 175.960 174.600 -0.016 0.000 1.265 50 S CA -0.201 57.991 58.200 -0.013 0.000 0.980 50 S CB 0.214 63.422 63.200 0.012 0.000 1.017 50 S HN 0.926 nan 8.310 nan 0.000 0.577 51 E N -0.032 120.163 120.200 -0.009 0.000 2.338 51 E HA -0.112 4.238 4.350 0.000 0.000 0.197 51 E C 1.399 177.995 176.600 -0.006 0.000 1.007 51 E CA 1.152 57.548 56.400 -0.006 0.000 0.849 51 E CB -0.394 29.304 29.700 -0.004 0.000 0.774 51 E HN 0.660 nan 8.360 nan 0.000 0.506 52 S N -0.468 115.230 115.700 -0.003 0.000 2.605 52 S HA 0.321 4.791 4.470 0.000 0.000 0.217 52 S C 1.527 176.118 174.600 -0.016 0.000 0.958 52 S CA 0.020 58.220 58.200 -0.001 0.000 0.919 52 S CB 0.301 63.511 63.200 0.016 0.000 0.780 52 S HN 0.556 nan 8.310 nan 0.000 0.507 53 G N 0.598 109.376 108.800 -0.036 0.000 2.153 53 G HA2 -0.240 3.720 3.960 0.000 0.000 0.252 53 G HA3 -0.240 3.720 3.960 0.000 0.000 0.252 53 G C -0.308 174.541 174.900 -0.086 0.000 0.994 53 G CA 0.294 45.348 45.100 -0.076 0.000 0.698 53 G HN 0.626 nan 8.290 nan 0.000 0.521 54 E N -0.943 119.227 120.200 -0.049 0.000 2.195 54 E HA 0.663 5.013 4.350 0.000 0.000 0.271 54 E C -0.864 175.689 176.600 -0.078 0.000 0.923 54 E CA -1.058 55.294 56.400 -0.081 0.000 0.790 54 E CB 2.180 31.891 29.700 0.017 0.000 1.155 54 E HN 0.158 nan 8.360 nan 0.000 0.402 55 L N 3.642 124.746 121.223 -0.198 0.000 2.342 55 L HA 0.321 4.661 4.340 0.000 0.000 0.276 55 L C -1.144 175.569 176.870 -0.261 0.000 0.997 55 L CA -0.249 54.500 54.840 -0.152 0.000 0.838 55 L CB 0.668 42.636 42.059 -0.152 0.000 1.224 55 L HN 0.584 nan 8.230 nan 0.000 0.416 56 H N 3.067 122.087 119.070 -0.083 0.000 2.693 56 H HA 0.525 5.081 4.556 0.000 0.000 0.348 56 H C 0.629 175.908 175.328 -0.080 0.000 1.222 56 H CA -0.287 55.715 56.048 -0.077 0.000 1.270 56 H CB 1.793 31.520 29.762 -0.060 0.000 1.798 56 H HN 0.774 nan 8.280 nan 0.000 0.592 57 G N 0.686 109.524 108.800 0.063 0.000 2.179 57 G HA2 -0.272 3.688 3.960 0.000 0.000 0.257 57 G HA3 -0.272 3.688 3.960 0.000 0.000 0.257 57 G C 0.994 175.875 174.900 -0.032 0.000 1.010 57 G CA 0.628 45.734 45.100 0.010 0.000 0.736 57 G HN 0.516 nan 8.290 nan 0.000 0.513 58 L N -1.136 120.042 121.223 -0.074 0.000 2.093 58 L HA 0.165 4.505 4.340 0.000 0.000 0.208 58 L C 1.773 178.619 176.870 -0.041 0.000 1.085 58 L CA 1.955 56.733 54.840 -0.104 0.000 0.755 58 L CB -0.065 41.892 42.059 -0.171 0.000 0.904 58 L HN 0.479 nan 8.230 nan 0.000 0.435 59 T N -2.269 112.259 114.554 -0.043 0.000 2.681 59 T HA 0.453 4.803 4.350 0.000 0.000 0.296 59 T C -0.804 173.901 174.700 0.009 0.000 1.157 59 T CA -0.207 61.912 62.100 0.031 0.000 1.025 59 T CB 1.730 70.636 68.868 0.063 0.000 1.441 59 T HN 0.163 nan 8.240 nan 0.000 0.504 60 T N -0.489 114.102 114.554 0.062 0.000 2.916 60 T HA 0.552 4.902 4.350 0.000 0.000 0.292 60 T C 0.820 175.591 174.700 0.117 0.000 1.064 60 T CA -0.736 61.403 62.100 0.065 0.000 1.011 60 T CB 1.629 70.534 68.868 0.061 0.000 1.152 60 T HN 0.513 nan 8.240 nan 0.000 0.510 61 E N 0.883 121.148 120.200 0.108 0.000 2.118 61 E HA -0.170 4.180 4.350 0.000 0.000 0.195 61 E C 2.033 178.712 176.600 0.132 0.000 0.992 61 E CA 1.612 58.096 56.400 0.139 0.000 0.804 61 E CB -0.004 29.754 29.700 0.096 0.000 0.741 61 E HN 0.831 nan 8.360 nan 0.000 0.458 62 E N 0.546 120.803 120.200 0.095 0.000 2.158 62 E HA -0.154 4.196 4.350 0.000 0.000 0.191 62 E C 1.891 178.537 176.600 0.077 0.000 0.982 62 E CA 0.690 57.133 56.400 0.072 0.000 0.823 62 E CB -0.268 29.462 29.700 0.050 0.000 0.766 62 E HN 0.394 nan 8.360 nan 0.000 0.468 63 E N 0.100 120.362 120.200 0.102 0.000 2.170 63 E HA -0.078 4.272 4.350 0.000 0.000 0.191 63 E C 0.070 176.753 176.600 0.139 0.000 0.981 63 E CA -0.113 56.343 56.400 0.094 0.000 0.830 63 E CB 0.035 29.795 29.700 0.101 0.000 0.775 63 E HN 0.071 nan 8.360 nan 0.000 0.470 64 F N 3.565 123.515 119.950 -0.000 0.000 2.662 64 F HA 0.112 4.639 4.527 0.000 0.000 0.365 64 F C 0.086 175.901 175.800 0.026 0.000 1.222 64 F CA -0.937 57.052 58.000 -0.018 0.000 1.315 64 F CB -0.505 38.481 39.000 -0.022 0.000 1.711 64 F HN -0.199 nan 8.300 nan 0.000 0.651 65 V N 0.426 120.311 119.914 -0.049 0.000 3.214 65 V HA 0.328 4.448 4.120 0.000 0.000 0.306 65 V C 0.518 176.527 176.094 -0.141 0.000 1.078 65 V CA -1.183 61.065 62.300 -0.087 0.000 1.077 65 V CB 0.566 32.362 31.823 -0.045 0.000 1.121 65 V HN 0.415 nan 8.190 nan 0.000 0.468 66 E N 0.820 120.958 120.200 -0.102 0.000 2.442 66 E HA 0.462 4.813 4.350 0.000 0.000 0.262 66 E C 0.344 176.904 176.600 -0.067 0.000 1.004 66 E CA 1.056 57.410 56.400 -0.075 0.000 0.928 66 E CB 0.524 30.195 29.700 -0.048 0.000 0.937 66 E HN 1.213 nan 8.360 nan 0.000 0.446 67 G N 1.492 110.261 108.800 -0.052 0.000 2.324 67 G HA2 0.201 4.162 3.960 0.000 0.000 0.293 67 G HA3 0.201 4.162 3.960 0.000 0.000 0.293 67 G C -1.359 173.432 174.900 -0.182 0.000 1.297 67 G CA -1.090 43.897 45.100 -0.189 0.000 0.853 67 G HN 0.392 nan 8.290 nan 0.000 0.535 68 I N 0.768 121.178 120.570 -0.266 0.000 2.331 68 I HA 0.470 4.640 4.170 0.000 0.000 0.292 68 I C -0.750 175.250 176.117 -0.196 0.000 0.998 68 I CA -0.581 60.635 61.300 -0.139 0.000 1.267 68 I CB 1.086 39.063 38.000 -0.038 0.000 1.386 68 I HN 0.390 nan 8.210 nan 0.000 0.476 69 Y N 4.928 125.109 120.300 -0.199 0.000 2.509 69 Y HA 0.537 5.087 4.550 0.000 0.000 0.341 69 Y C -0.043 175.830 175.900 -0.045 0.000 1.038 69 Y CA -0.839 57.203 58.100 -0.098 0.000 1.089 69 Y CB 1.915 40.116 38.460 -0.433 0.000 1.241 69 Y HN 0.392 nan 8.280 nan 0.000 0.468 70 K N 1.568 122.109 120.400 0.235 0.000 2.471 70 K HA 0.699 5.019 4.320 0.000 0.000 0.252 70 K C -2.136 174.579 176.600 0.192 0.000 0.938 70 K CA -0.608 55.688 56.287 0.015 0.000 0.796 70 K CB 1.443 33.531 32.500 -0.686 0.000 1.161 70 K HN 0.509 nan 8.250 nan 0.000 0.425 71 V N 3.655 123.674 119.914 0.175 0.000 2.347 71 V HA 0.269 4.389 4.120 0.000 0.000 0.280 71 V C -0.424 175.693 176.094 0.038 0.000 1.021 71 V CA -0.650 61.712 62.300 0.103 0.000 0.847 71 V CB 1.207 33.081 31.823 0.084 0.000 0.990 71 V HN 0.813 nan 8.190 nan 0.000 0.444 72 E N 4.801 125.030 120.200 0.049 0.000 2.073 72 E HA 0.480 4.831 4.350 0.000 0.000 0.269 72 E C -0.901 175.668 176.600 -0.052 0.000 0.917 72 E CA -0.409 55.966 56.400 -0.042 0.000 0.757 72 E CB 0.940 30.621 29.700 -0.032 0.000 1.111 72 E HN 0.639 nan 8.360 nan 0.000 0.410 73 I N 3.287 123.812 120.570 -0.075 0.000 2.315 73 I HA 0.095 4.266 4.170 0.000 0.000 0.291 73 I C 0.194 176.290 176.117 -0.035 0.000 1.006 73 I CA -0.560 60.689 61.300 -0.085 0.000 1.265 73 I CB 1.000 38.910 38.000 -0.150 0.000 1.387 73 I HN 0.422 nan 8.210 nan 0.000 0.475 74 D N 5.324 125.716 120.400 -0.015 0.000 2.545 74 D HA -0.001 4.639 4.640 0.000 0.000 0.227 74 D C 1.483 177.801 176.300 0.031 0.000 1.150 74 D CA -0.052 53.971 54.000 0.039 0.000 1.046 74 D CB 0.550 41.377 40.800 0.044 0.000 1.098 74 D HN 0.676 nan 8.370 nan 0.000 0.502 75 T N -0.149 114.432 114.554 0.045 0.000 2.904 75 T HA -0.142 4.208 4.350 0.000 0.000 0.267 75 T C 1.813 176.630 174.700 0.194 0.000 1.059 75 T CA 0.734 62.868 62.100 0.057 0.000 1.137 75 T CB 0.031 68.963 68.868 0.108 0.000 0.879 75 T HN 0.267 nan 8.240 nan 0.000 0.467 76 K N 1.195 121.720 120.400 0.208 0.000 2.032 76 K HA -0.106 4.214 4.320 0.000 0.000 0.209 76 K C 2.542 179.243 176.600 0.168 0.000 1.048 76 K CA 1.658 58.074 56.287 0.215 0.000 0.927 76 K CB -0.382 32.193 32.500 0.126 0.000 0.712 76 K HN 0.339 nan 8.250 nan 0.000 0.441 77 S N -0.046 115.720 115.700 0.110 0.000 2.382 77 S HA -0.170 4.300 4.470 0.000 0.000 0.228 77 S C 1.565 176.197 174.600 0.052 0.000 1.027 77 S CA 1.226 59.469 58.200 0.072 0.000 0.991 77 S CB -0.465 62.767 63.200 0.054 0.000 0.823 77 S HN 0.421 nan 8.310 nan 0.000 0.469 78 Y N 0.947 121.184 120.300 -0.105 0.000 2.114 78 Y HA -0.200 4.350 4.550 0.000 0.000 0.284 78 Y C 1.885 177.659 175.900 -0.209 0.000 1.143 78 Y CA 1.367 59.322 58.100 -0.242 0.000 1.135 78 Y CB -0.631 37.558 38.460 -0.451 0.000 0.980 78 Y HN 0.278 nan 8.280 nan 0.000 0.499 79 W N 0.779 122.091 121.300 0.021 0.000 2.363 79 W HA -0.144 4.517 4.660 0.000 0.000 0.296 79 W C 2.457 178.926 176.519 -0.084 0.000 1.212 79 W CA 1.279 58.591 57.345 -0.055 0.000 1.260 79 W CB -0.244 29.252 29.460 0.060 0.000 1.131 79 W HN -0.085 nan 8.180 nan 0.000 0.530 80 K N 0.172 120.665 120.400 0.155 0.000 2.063 80 K HA -0.181 4.139 4.320 0.000 0.000 0.208 80 K C 2.231 178.837 176.600 0.010 0.000 1.048 80 K CA 1.550 57.883 56.287 0.077 0.000 0.928 80 K CB -0.574 31.963 32.500 0.061 0.000 0.713 80 K HN 0.131 nan 8.250 nan 0.000 0.442 81 A N 0.949 123.734 122.820 -0.057 0.000 2.019 81 A HA -0.087 4.233 4.320 0.000 0.000 0.219 81 A C 1.861 179.379 177.584 -0.109 0.000 1.164 81 A CA 1.130 53.112 52.037 -0.092 0.000 0.644 81 A CB -0.361 18.562 19.000 -0.128 0.000 0.805 81 A HN 0.189 nan 8.150 nan 0.000 0.449 82 L N -1.306 119.836 121.223 -0.136 0.000 2.591 82 L HA 0.191 4.532 4.340 0.000 0.000 0.228 82 L C 1.532 178.414 176.870 0.021 0.000 1.133 82 L CA 0.455 55.248 54.840 -0.078 0.000 0.880 82 L CB -0.243 41.756 42.059 -0.101 0.000 1.033 82 L HN 0.554 nan 8.230 nan 0.000 0.450 83 G N 1.539 110.360 108.800 0.035 0.000 2.198 83 G HA2 -0.281 3.679 3.960 0.000 0.000 0.257 83 G HA3 -0.281 3.679 3.960 0.000 0.000 0.257 83 G C -0.038 174.906 174.900 0.073 0.000 1.042 83 G CA 0.007 45.136 45.100 0.047 0.000 0.791 83 G HN 0.331 nan 8.290 nan 0.000 0.502 84 I N 0.583 121.225 120.570 0.121 0.000 2.436 84 I HA 0.392 4.562 4.170 0.000 0.000 0.289 84 I C 0.654 176.826 176.117 0.092 0.000 1.010 84 I CA -0.804 60.562 61.300 0.110 0.000 1.098 84 I CB 2.055 40.148 38.000 0.155 0.000 1.266 84 I HN 0.119 nan 8.210 nan 0.000 0.434 85 S N 8.068 123.799 115.700 0.052 0.000 2.465 85 S HA 0.300 4.770 4.470 0.000 0.000 0.280 85 S C -2.217 172.348 174.600 -0.059 0.000 1.232 85 S CA -0.920 57.304 58.200 0.039 0.000 1.066 85 S CB 0.157 63.404 63.200 0.079 0.000 0.929 85 S HN 0.352 nan 8.310 nan 0.000 0.494 86 P HA 0.306 nan 4.420 nan 0.000 0.285 86 P C 0.180 177.235 177.300 -0.409 0.000 1.280 86 P CA -0.747 62.181 63.100 -0.287 0.000 0.862 86 P CB 0.839 32.546 31.700 0.012 0.000 1.153 87 F N 1.003 120.487 119.950 -0.775 0.000 2.188 87 F HA 0.117 4.644 4.527 0.000 0.000 0.289 87 F C 0.801 176.336 175.800 -0.440 0.000 1.082 87 F CA 0.938 58.467 58.000 -0.785 0.000 1.282 87 F CB -0.747 37.620 39.000 -1.054 0.000 1.060 87 F HN 0.277 nan 8.300 nan 0.000 0.493 88 H N 0.817 119.780 119.070 -0.178 0.000 2.562 88 H HA 0.153 4.710 4.556 0.000 0.000 0.352 88 H C 1.232 176.444 175.328 -0.194 0.000 1.125 88 H CA 0.003 55.927 56.048 -0.206 0.000 1.379 88 H CB 0.634 30.451 29.762 0.093 0.000 1.464 88 H HN 0.104 nan 8.280 nan 0.000 0.563 89 E N 1.612 121.703 120.200 -0.181 0.000 2.106 89 E HA -0.076 4.274 4.350 0.000 0.000 0.192 89 E C 0.432 177.001 176.600 -0.052 0.000 0.984 89 E CA 1.195 57.490 56.400 -0.174 0.000 0.806 89 E CB 0.137 29.657 29.700 -0.301 0.000 0.750 89 E HN 0.798 nan 8.360 nan 0.000 0.458 90 H N -3.408 115.690 119.070 0.045 0.000 2.849 90 H HA 0.595 5.151 4.556 0.000 0.000 0.271 90 H C -1.350 173.911 175.328 -0.112 0.000 1.461 90 H CA -0.695 55.341 56.048 -0.020 0.000 1.146 90 H CB 0.668 30.409 29.762 -0.036 0.000 1.834 90 H HN -0.056 nan 8.280 nan 0.000 0.555 91 A N 0.629 123.423 122.820 -0.043 0.000 2.330 91 A HA 0.481 4.801 4.320 0.000 0.000 0.327 91 A C -0.591 176.997 177.584 0.006 0.000 1.155 91 A CA -0.704 51.158 52.037 -0.292 0.000 0.803 91 A CB 1.038 19.480 19.000 -0.930 0.000 1.208 91 A HN 0.576 nan 8.150 nan 0.000 0.477 92 E N 1.792 122.047 120.200 0.092 0.000 2.149 92 E HA 0.384 4.735 4.350 0.000 0.000 0.255 92 E C -1.236 175.413 176.600 0.081 0.000 0.888 92 E CA -0.520 55.911 56.400 0.053 0.000 0.742 92 E CB 1.826 31.549 29.700 0.039 0.000 1.164 92 E HN 0.379 nan 8.360 nan 0.000 0.422 93 V N 4.096 124.059 119.914 0.081 0.000 2.368 93 V HA 0.154 4.274 4.120 0.000 0.000 0.266 93 V C 0.018 176.261 176.094 0.247 0.000 1.045 93 V CA -0.523 61.873 62.300 0.159 0.000 0.899 93 V CB 0.964 32.861 31.823 0.124 0.000 1.006 93 V HN 0.372 nan 8.190 nan 0.000 0.470 94 V N 7.226 127.293 119.914 0.255 0.000 2.409 94 V HA 0.691 4.811 4.120 0.000 0.000 0.291 94 V C -0.460 175.876 176.094 0.403 0.000 1.020 94 V CA -0.511 61.949 62.300 0.267 0.000 0.848 94 V CB 1.167 33.083 31.823 0.155 0.000 0.990 94 V HN 0.800 nan 8.190 nan 0.000 0.430 95 F N 1.220 121.278 119.950 0.180 0.000 2.654 95 F HA 0.712 5.239 4.527 0.000 0.000 0.308 95 F C -0.370 175.541 175.800 0.185 0.000 1.108 95 F CA -0.963 57.130 58.000 0.155 0.000 0.957 95 F CB 1.241 40.304 39.000 0.106 0.000 1.309 95 F HN 0.223 nan 8.300 nan 0.000 0.446 96 T N 2.722 117.386 114.554 0.183 0.000 2.761 96 T HA 0.643 4.993 4.350 0.000 0.000 0.296 96 T C 0.085 174.875 174.700 0.149 0.000 0.934 96 T CA 0.014 62.168 62.100 0.089 0.000 1.091 96 T CB 0.650 69.581 68.868 0.104 0.000 0.896 96 T HN 0.901 nan 8.240 nan 0.000 0.515 97 A N 4.009 126.837 122.820 0.014 0.000 2.309 97 A HA 0.615 4.935 4.320 0.000 0.000 0.298 97 A C 0.873 178.474 177.584 0.028 0.000 1.165 97 A CA -0.647 51.366 52.037 -0.041 0.000 0.821 97 A CB 0.079 18.751 19.000 -0.545 0.000 1.102 97 A HN 0.852 nan 8.150 nan 0.000 0.500 98 N N 0.569 119.393 118.700 0.208 0.000 2.901 98 N HA -0.168 4.572 4.740 0.000 0.000 0.248 98 N C 0.412 175.980 175.510 0.097 0.000 1.044 98 N CA 1.283 54.421 53.050 0.147 0.000 0.847 98 N CB -1.138 37.337 38.487 -0.019 0.000 1.127 98 N HN 0.900 nan 8.380 nan 0.000 0.562 99 D N -0.728 119.743 120.400 0.119 0.000 2.228 99 D HA -0.093 4.547 4.640 0.000 0.000 0.203 99 D C 1.361 177.697 176.300 0.060 0.000 0.988 99 D CA 1.841 55.888 54.000 0.078 0.000 0.864 99 D CB -0.425 40.424 40.800 0.082 0.000 0.928 99 D HN 0.366 nan 8.370 nan 0.000 0.469 100 S N -0.871 114.869 115.700 0.067 0.000 2.412 100 S HA 0.439 4.909 4.470 0.000 0.000 0.223 100 S C 1.264 175.887 174.600 0.037 0.000 1.048 100 S CA 0.543 58.770 58.200 0.045 0.000 0.954 100 S CB 0.701 63.925 63.200 0.040 0.000 0.840 100 S HN 0.652 nan 8.310 nan 0.000 0.503 101 G N 0.760 109.586 108.800 0.045 0.000 2.588 101 G HA2 0.447 4.407 3.960 0.000 0.000 0.281 101 G HA3 0.447 4.407 3.960 0.000 0.000 0.281 101 G C -3.433 171.504 174.900 0.061 0.000 1.223 101 G CA -0.781 44.344 45.100 0.041 0.000 0.871 101 G HN -0.053 nan 8.290 nan 0.000 0.492 102 P HA 0.400 nan 4.420 nan 0.000 0.271 102 P C -0.570 176.781 177.300 0.085 0.000 1.220 102 P CA 0.160 63.320 63.100 0.100 0.000 0.768 102 P CB 0.715 32.468 31.700 0.089 0.000 0.848 103 R N 2.878 123.459 120.500 0.135 0.000 2.837 103 R HA 0.489 4.829 4.340 0.000 0.000 0.271 103 R C -0.055 176.250 176.300 0.008 0.000 0.993 103 R CA -0.998 55.074 56.100 -0.047 0.000 0.931 103 R CB 2.001 32.115 30.300 -0.309 0.000 1.206 103 R HN 0.427 nan 8.270 nan 0.000 0.474 104 R N 1.464 121.881 120.500 -0.138 0.000 2.221 104 R HA 0.322 4.663 4.340 0.000 0.000 0.327 104 R C -0.868 175.277 176.300 -0.258 0.000 1.033 104 R CA -0.234 55.821 56.100 -0.075 0.000 0.887 104 R CB 0.677 30.953 30.300 -0.040 0.000 1.057 104 R HN 0.444 nan 8.270 nan 0.000 0.455 105 Y N 0.604 120.908 120.300 0.008 0.000 2.341 105 Y HA 0.261 4.811 4.550 0.000 0.000 0.338 105 Y C 0.267 176.102 175.900 -0.109 0.000 0.965 105 Y CA -0.640 57.428 58.100 -0.053 0.000 1.108 105 Y CB 2.357 40.782 38.460 -0.058 0.000 1.180 105 Y HN 0.399 nan 8.280 nan 0.000 0.458 106 T N 5.337 119.895 114.554 0.008 0.000 2.772 106 T HA 0.453 4.803 4.350 0.000 0.000 0.288 106 T C -0.440 174.222 174.700 -0.063 0.000 0.994 106 T CA -0.523 61.548 62.100 -0.048 0.000 0.951 106 T CB 0.318 69.151 68.868 -0.058 0.000 0.933 106 T HN 0.242 nan 8.240 nan 0.000 0.447 107 I N 3.393 123.905 120.570 -0.098 0.000 2.304 107 I HA 0.504 4.674 4.170 0.000 0.000 0.291 107 I C 0.491 176.556 176.117 -0.087 0.000 1.018 107 I CA -1.145 60.091 61.300 -0.108 0.000 1.260 107 I CB 0.445 38.360 38.000 -0.141 0.000 1.390 107 I HN 0.648 nan 8.210 nan 0.000 0.475 108 A N 6.014 128.799 122.820 -0.058 0.000 2.271 108 A HA 0.833 5.153 4.320 0.000 0.000 0.317 108 A C -0.067 177.504 177.584 -0.021 0.000 1.245 108 A CA -0.523 51.487 52.037 -0.046 0.000 0.857 108 A CB 0.844 19.826 19.000 -0.030 0.000 1.175 108 A HN 0.788 nan 8.150 nan 0.000 0.512 109 A N 2.455 125.254 122.820 -0.036 0.000 2.303 109 A HA 0.647 4.967 4.320 0.000 0.000 0.320 109 A C -0.880 176.706 177.584 0.004 0.000 1.192 109 A CA -0.438 51.594 52.037 -0.007 0.000 0.821 109 A CB 0.673 19.629 19.000 -0.073 0.000 1.188 109 A HN 1.424 nan 8.150 nan 0.000 0.492 110 L N 3.998 125.265 121.223 0.074 0.000 2.298 110 L HA 0.625 4.965 4.340 0.000 0.000 0.284 110 L C -1.156 175.815 176.870 0.170 0.000 1.013 110 L CA -0.178 54.716 54.840 0.090 0.000 0.824 110 L CB 0.816 42.926 42.059 0.085 0.000 1.221 110 L HN 0.602 nan 8.230 nan 0.000 0.418 111 L N 4.638 125.975 121.223 0.190 0.000 2.307 111 L HA 0.654 4.994 4.340 0.000 0.000 0.284 111 L C -0.035 177.178 176.870 0.571 0.000 1.023 111 L CA -0.336 54.730 54.840 0.377 0.000 0.810 111 L CB 1.599 43.837 42.059 0.299 0.000 1.231 111 L HN 0.632 nan 8.230 nan 0.000 0.423 112 S N 2.390 118.388 115.700 0.497 0.000 2.599 112 S HA 0.456 4.927 4.470 0.000 0.000 0.294 112 S C -2.016 172.538 174.600 -0.076 0.000 1.094 112 S CA -1.080 57.273 58.200 0.256 0.000 0.931 112 S CB 2.369 65.655 63.200 0.144 0.000 1.093 112 S HN 0.354 nan 8.310 nan 0.000 0.488 113 P HA -0.063 nan 4.420 nan 0.000 0.216 113 P C 0.126 177.273 177.300 -0.255 0.000 1.150 113 P CA 1.461 64.062 63.100 -0.832 0.000 0.837 113 P CB 0.036 31.389 31.700 -0.580 0.000 0.786 114 Y N -2.325 117.919 120.300 -0.094 0.000 2.584 114 Y HA 0.411 4.961 4.550 0.000 0.000 0.254 114 Y C 0.651 176.606 175.900 0.091 0.000 1.177 114 Y CA -0.235 57.850 58.100 -0.024 0.000 1.216 114 Y CB 0.863 39.230 38.460 -0.154 0.000 1.172 114 Y HN -0.170 nan 8.280 nan 0.000 0.529 115 S N 0.205 116.096 115.700 0.317 0.000 2.533 115 S HA 0.537 5.008 4.470 0.000 0.000 0.271 115 S C -1.679 173.090 174.600 0.281 0.000 1.143 115 S CA -0.535 57.823 58.200 0.264 0.000 0.891 115 S CB 0.766 64.037 63.200 0.119 0.000 1.105 115 S HN 0.239 nan 8.310 nan 0.000 0.468 116 Y N 1.298 121.639 120.300 0.069 0.000 2.562 116 Y HA 0.825 5.375 4.550 0.000 0.000 0.345 116 Y C -0.722 175.183 175.900 0.008 0.000 1.045 116 Y CA -0.773 57.342 58.100 0.025 0.000 1.028 116 Y CB 1.390 39.821 38.460 -0.049 0.000 1.297 116 Y HN 0.632 nan 8.280 nan 0.000 0.463 117 S N 1.873 117.683 115.700 0.184 0.000 2.536 117 S HA 0.738 5.208 4.470 0.000 0.000 0.298 117 S C -1.034 173.702 174.600 0.227 0.000 1.083 117 S CA -0.627 57.623 58.200 0.083 0.000 0.995 117 S CB 1.869 65.091 63.200 0.037 0.000 1.058 117 S HN 0.996 nan 8.310 nan 0.000 0.488 118 T N 1.653 116.311 114.554 0.175 0.000 2.848 118 T HA 0.701 5.051 4.350 0.000 0.000 0.285 118 T C -1.141 173.598 174.700 0.065 0.000 0.995 118 T CA -0.213 61.972 62.100 0.142 0.000 0.970 118 T CB 1.403 70.388 68.868 0.195 0.000 0.976 118 T HN 0.789 nan 8.240 nan 0.000 0.441 119 T N 3.110 117.681 114.554 0.029 0.000 2.893 119 T HA 0.766 5.117 4.350 0.000 0.000 0.293 119 T C -0.792 173.898 174.700 -0.016 0.000 1.027 119 T CA -0.639 61.467 62.100 0.010 0.000 0.988 119 T CB 1.599 70.471 68.868 0.007 0.000 1.043 119 T HN 0.832 nan 8.240 nan 0.000 0.461 120 A N 2.122 124.932 122.820 -0.017 0.000 2.318 120 A HA 0.761 5.081 4.320 0.000 0.000 0.324 120 A C -0.583 176.990 177.584 -0.019 0.000 1.170 120 A CA -0.631 51.388 52.037 -0.030 0.000 0.810 120 A CB 0.800 19.781 19.000 -0.031 0.000 1.198 120 A HN 0.674 nan 8.150 nan 0.000 0.484 121 V N 3.466 123.361 119.914 -0.031 0.000 2.334 121 V HA 0.384 4.504 4.120 0.000 0.000 0.281 121 V C -0.426 175.619 176.094 -0.082 0.000 1.016 121 V CA -0.423 61.851 62.300 -0.043 0.000 0.832 121 V CB 1.178 32.977 31.823 -0.040 0.000 0.999 121 V HN 0.609 nan 8.190 nan 0.000 0.439 122 V N 4.770 124.617 119.914 -0.112 0.000 2.357 122 V HA 0.617 4.737 4.120 0.000 0.000 0.284 122 V C 0.316 176.303 176.094 -0.178 0.000 1.018 122 V CA -0.338 61.818 62.300 -0.240 0.000 0.841 122 V CB 1.910 33.581 31.823 -0.255 0.000 0.991 122 V HN 0.988 nan 8.190 nan 0.000 0.437 123 T N 1.769 116.210 114.554 -0.189 0.000 2.908 123 T HA 0.611 4.961 4.350 0.000 0.000 0.290 123 T C -0.547 174.087 174.700 -0.109 0.000 1.034 123 T CA -0.737 61.295 62.100 -0.114 0.000 1.010 123 T CB 2.343 71.166 68.868 -0.075 0.000 1.068 123 T HN 0.653 nan 8.240 nan 0.000 0.481 124 N N 0.000 118.660 118.700 -0.067 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.023 53.050 -0.045 0.000 0.885 124 N CB 0.000 38.464 38.487 -0.038 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667