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 1dvs_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEQFVEGIY 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 0.000 175.002 174.990 0.021 0.000 1.270 10 C CA 0.000 59.032 59.018 0.024 0.000 1.963 10 C CB 0.000 27.774 27.740 0.057 0.000 2.134 11 P HA 0.167 nan 4.420 nan 0.000 0.240 11 P C -0.021 177.274 177.300 -0.009 0.000 1.190 11 P CA 0.407 63.551 63.100 0.073 0.000 0.781 11 P CB 0.484 32.308 31.700 0.207 0.000 0.931 12 L N 0.282 121.395 121.223 -0.183 0.000 2.439 12 L HA 0.600 4.939 4.340 -0.003 0.000 0.270 12 L C -1.082 175.694 176.870 -0.158 0.000 0.972 12 L CA -0.729 53.976 54.840 -0.225 0.000 0.836 12 L CB 1.971 43.703 42.059 -0.544 0.000 1.255 12 L HN -0.222 nan 8.230 nan 0.000 0.404 13 M N 5.263 124.788 119.600 -0.125 0.000 2.457 13 M HA 0.641 5.119 4.480 -0.003 0.000 0.300 13 M C -1.871 174.320 176.300 -0.181 0.000 1.141 13 M CA -0.604 54.576 55.300 -0.200 0.000 0.901 13 M CB 2.271 34.748 32.600 -0.205 0.000 1.687 13 M HN 0.359 nan 8.290 nan 0.000 0.449 14 V N 4.047 123.828 119.914 -0.222 0.000 2.540 14 V HA 0.532 4.650 4.120 -0.003 0.000 0.302 14 V C -0.809 175.177 176.094 -0.180 0.000 1.035 14 V CA -0.826 61.373 62.300 -0.168 0.000 0.873 14 V CB 2.081 33.819 31.823 -0.142 0.000 0.992 14 V HN 0.825 nan 8.190 nan 0.000 0.428 15 K N 3.746 124.063 120.400 -0.138 0.000 2.376 15 K HA 0.756 5.075 4.320 -0.003 0.000 0.257 15 K C -1.570 174.964 176.600 -0.109 0.000 0.939 15 K CA -0.371 55.845 56.287 -0.118 0.000 0.809 15 K CB 1.902 34.348 32.500 -0.089 0.000 1.121 15 K HN 0.437 nan 8.250 nan 0.000 0.425 16 V N 5.911 125.750 119.914 -0.125 0.000 2.487 16 V HA 0.517 4.636 4.120 -0.003 0.000 0.298 16 V C -0.617 175.390 176.094 -0.145 0.000 1.028 16 V CA -0.839 61.369 62.300 -0.154 0.000 0.860 16 V CB 1.320 33.004 31.823 -0.231 0.000 0.991 16 V HN 0.677 nan 8.190 nan 0.000 0.427 17 L N 3.088 124.248 121.223 -0.105 0.000 2.333 17 L HA 0.650 4.988 4.340 -0.003 0.000 0.269 17 L C -0.593 176.255 176.870 -0.036 0.000 1.010 17 L CA -0.610 54.194 54.840 -0.059 0.000 0.818 17 L CB 2.202 44.256 42.059 -0.008 0.000 1.306 17 L HN 0.545 nan 8.230 nan 0.000 0.430 18 D N 1.146 121.556 120.400 0.016 0.000 2.373 18 D HA 0.339 4.977 4.640 -0.003 0.000 0.227 18 D C 0.368 176.784 176.300 0.192 0.000 1.091 18 D CA -0.271 53.807 54.000 0.131 0.000 0.840 18 D CB 2.223 43.118 40.800 0.158 0.000 1.060 18 D HN 0.623 nan 8.370 nan 0.000 0.502 19 A N 3.337 126.313 122.820 0.259 0.000 2.169 19 A HA 0.035 4.353 4.320 -0.003 0.000 0.212 19 A C 1.846 179.551 177.584 0.202 0.000 1.153 19 A CA 0.393 52.550 52.037 0.199 0.000 0.756 19 A CB 0.220 19.329 19.000 0.180 0.000 0.813 19 A HN 0.483 nan 8.150 nan 0.000 0.471 20 V N -0.646 119.446 119.914 0.296 0.000 2.599 20 V HA -0.055 4.063 4.120 -0.003 0.000 0.245 20 V C 2.283 178.491 176.094 0.190 0.000 1.046 20 V CA 1.674 64.120 62.300 0.242 0.000 1.065 20 V CB -0.471 31.551 31.823 0.332 0.000 0.703 20 V HN 0.521 nan 8.190 nan 0.000 0.464 21 R N 0.063 120.685 120.500 0.204 0.000 2.334 21 R HA 0.338 4.676 4.340 -0.003 0.000 0.212 21 R C 1.339 177.702 176.300 0.104 0.000 0.897 21 R CA 0.621 56.805 56.100 0.139 0.000 1.056 21 R CB 0.431 30.814 30.300 0.138 0.000 1.046 21 R HN 0.483 nan 8.270 nan 0.000 0.513 22 G N 1.795 110.660 108.800 0.107 0.000 2.298 22 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.287 22 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.287 22 G C -0.165 174.772 174.900 0.062 0.000 1.075 22 G CA 0.516 45.662 45.100 0.077 0.000 0.960 22 G HN 0.445 nan 8.290 nan 0.000 0.502 23 S N -1.872 113.868 115.700 0.068 0.000 2.656 23 S HA 0.879 5.347 4.470 -0.003 0.000 0.273 23 S C -3.266 171.353 174.600 0.032 0.000 1.168 23 S CA -1.492 56.737 58.200 0.049 0.000 0.817 23 S CB 2.773 66.006 63.200 0.056 0.000 1.146 23 S HN 0.087 nan 8.310 nan 0.000 0.475 24 P HA 0.429 nan 4.420 nan 0.000 0.274 24 P C -1.115 176.161 177.300 -0.040 0.000 1.231 24 P CA -0.251 62.836 63.100 -0.022 0.000 0.790 24 P CB 0.392 32.083 31.700 -0.017 0.000 0.951 25 A N 3.802 126.535 122.820 -0.145 0.000 2.316 25 A HA 0.379 4.697 4.320 -0.003 0.000 0.311 25 A C 0.124 177.595 177.584 -0.189 0.000 1.339 25 A CA -0.418 51.431 52.037 -0.312 0.000 0.960 25 A CB -0.899 17.644 19.000 -0.762 0.000 1.152 25 A HN 0.450 nan 8.150 nan 0.000 0.547 26 I N 2.095 122.662 120.570 -0.004 0.000 2.472 26 I HA 0.158 4.326 4.170 -0.003 0.000 0.290 26 I C 0.296 176.437 176.117 0.039 0.000 1.016 26 I CA -0.493 60.813 61.300 0.011 0.000 1.348 26 I CB 0.657 38.678 38.000 0.035 0.000 1.417 26 I HN 0.724 nan 8.210 nan 0.000 0.521 27 N N 2.374 121.073 118.700 -0.002 0.000 2.735 27 N HA -0.136 4.602 4.740 -0.003 0.000 0.248 27 N C -0.831 174.683 175.510 0.006 0.000 1.083 27 N CA 0.345 53.397 53.050 0.003 0.000 0.703 27 N CB -1.077 37.424 38.487 0.022 0.000 1.005 27 N HN 0.263 nan 8.380 nan 0.000 0.550 28 V N 0.587 120.468 119.914 -0.054 0.000 2.432 28 V HA 0.525 4.643 4.120 -0.003 0.000 0.275 28 V C 1.059 177.111 176.094 -0.070 0.000 1.043 28 V CA -0.767 61.484 62.300 -0.081 0.000 0.925 28 V CB 1.487 33.171 31.823 -0.232 0.000 0.985 28 V HN 0.380 nan 8.190 nan 0.000 0.466 29 A N 5.470 128.274 122.820 -0.027 0.000 2.450 29 A HA 0.575 4.893 4.320 -0.003 0.000 0.255 29 A C -0.312 177.247 177.584 -0.041 0.000 1.096 29 A CA -0.104 51.915 52.037 -0.031 0.000 0.778 29 A CB 0.314 19.354 19.000 0.065 0.000 1.031 29 A HN 0.707 nan 8.150 nan 0.000 0.494 30 V N 4.068 123.896 119.914 -0.144 0.000 2.531 30 V HA 0.375 4.494 4.120 -0.003 0.000 0.301 30 V C -0.914 175.009 176.094 -0.284 0.000 1.034 30 V CA -0.493 61.730 62.300 -0.128 0.000 0.865 30 V CB 1.612 33.356 31.823 -0.132 0.000 0.995 30 V HN 0.995 nan 8.190 nan 0.000 0.424 31 H N 2.116 121.116 119.070 -0.116 0.000 2.489 31 H HA 0.732 5.286 4.556 -0.003 0.000 0.343 31 H C -0.657 174.494 175.328 -0.294 0.000 1.086 31 H CA -0.494 55.407 56.048 -0.246 0.000 1.198 31 H CB 2.063 31.686 29.762 -0.232 0.000 1.490 31 H HN 0.443 nan 8.280 nan 0.000 0.504 32 V N 4.578 124.312 119.914 -0.301 0.000 2.495 32 V HA 0.422 4.540 4.120 -0.003 0.000 0.298 32 V C -0.724 175.213 176.094 -0.262 0.000 1.031 32 V CA -0.687 61.551 62.300 -0.102 0.000 0.871 32 V CB 0.740 32.645 31.823 0.136 0.000 0.988 32 V HN 0.534 nan 8.190 nan 0.000 0.432 33 F N 2.611 122.654 119.950 0.155 0.000 2.579 33 F HA 0.765 5.289 4.527 -0.004 0.000 0.324 33 F C 0.138 176.056 175.800 0.197 0.000 1.058 33 F CA -0.901 57.220 58.000 0.202 0.000 0.944 33 F CB 1.934 40.995 39.000 0.101 0.000 1.245 33 F HN 0.333 nan 8.300 nan 0.000 0.477 34 R N 1.488 122.207 120.500 0.365 0.000 2.561 34 R HA 0.390 4.728 4.340 -0.003 0.000 0.297 34 R C -1.122 175.189 176.300 0.019 0.000 0.969 34 R CA -0.871 55.158 56.100 -0.118 0.000 0.879 34 R CB 1.569 31.610 30.300 -0.433 0.000 1.178 34 R HN 0.701 nan 8.270 nan 0.000 0.445 35 K N 2.738 122.977 120.400 -0.270 0.000 2.383 35 K HA 0.253 4.571 4.320 -0.003 0.000 0.286 35 K C -0.543 175.843 176.600 -0.358 0.000 1.051 35 K CA -0.027 55.906 56.287 -0.590 0.000 0.974 35 K CB 1.009 32.971 32.500 -0.896 0.000 0.968 35 K HN 0.667 nan 8.250 nan 0.000 0.475 36 A N 3.244 125.900 122.820 -0.273 0.000 2.257 36 A HA 0.450 4.768 4.320 -0.003 0.000 0.289 36 A C 1.178 178.653 177.584 -0.183 0.000 1.095 36 A CA 0.302 52.237 52.037 -0.170 0.000 0.836 36 A CB 0.586 19.530 19.000 -0.094 0.000 1.111 36 A HN 0.914 nan 8.150 nan 0.000 0.497 37 A N 0.312 123.056 122.820 -0.127 0.000 1.958 37 A HA -0.179 4.139 4.320 -0.003 0.000 0.221 37 A C 1.297 178.810 177.584 -0.118 0.000 1.178 37 A CA 2.071 54.041 52.037 -0.113 0.000 0.642 37 A CB -0.644 18.310 19.000 -0.076 0.000 0.816 37 A HN 0.869 nan 8.150 nan 0.000 0.453 38 D N -1.376 118.956 120.400 -0.114 0.000 2.434 38 D HA 0.036 4.675 4.640 -0.003 0.000 0.232 38 D C -0.612 175.599 176.300 -0.148 0.000 1.166 38 D CA 0.482 54.417 54.000 -0.108 0.000 0.830 38 D CB -0.522 40.231 40.800 -0.077 0.000 0.960 38 D HN 0.396 nan 8.370 nan 0.000 0.497 39 D N -0.218 120.055 120.400 -0.212 0.000 3.012 39 D HA -0.132 4.506 4.640 -0.003 0.000 0.222 39 D C -0.510 175.570 176.300 -0.366 0.000 1.167 39 D CA 0.947 54.767 54.000 -0.300 0.000 0.854 39 D CB -1.665 39.004 40.800 -0.218 0.000 1.107 39 D HN 0.313 nan 8.370 nan 0.000 0.421 40 T N -0.333 114.037 114.554 -0.307 0.000 2.929 40 T HA 0.406 4.755 4.350 -0.003 0.000 0.284 40 T C 0.152 174.689 174.700 -0.272 0.000 1.014 40 T CA -0.417 61.542 62.100 -0.236 0.000 1.051 40 T CB 1.001 69.815 68.868 -0.089 0.000 1.028 40 T HN 0.046 nan 8.240 nan 0.000 0.485 41 W N 3.254 124.515 121.300 -0.066 0.000 2.342 41 W HA 0.344 5.004 4.660 0.000 0.000 0.310 41 W C 0.656 177.230 176.519 0.091 0.000 1.128 41 W CA -0.796 56.522 57.345 -0.044 0.000 1.322 41 W CB 0.344 29.668 29.460 -0.226 0.000 1.251 41 W HN 0.642 nan 8.180 nan 0.000 0.439 42 E N 4.030 124.460 120.200 0.383 0.000 2.191 42 E HA 0.465 4.814 4.350 -0.003 0.000 0.278 42 E C -2.523 174.351 176.600 0.458 0.000 0.972 42 E CA -2.582 54.024 56.400 0.343 0.000 0.804 42 E CB 1.277 31.091 29.700 0.191 0.000 1.110 42 E HN 0.048 nan 8.360 nan 0.000 0.394 43 P HA -0.082 nan 4.420 nan 0.000 0.262 43 P C -1.158 176.241 177.300 0.164 0.000 1.182 43 P CA 0.256 63.441 63.100 0.141 0.000 0.761 43 P CB 0.193 31.950 31.700 0.096 0.000 0.795 44 F N 3.482 123.382 119.950 -0.084 0.000 2.577 44 F HA 0.587 5.111 4.527 -0.005 0.000 0.276 44 F C 0.185 175.961 175.800 -0.039 0.000 1.032 44 F CA 0.611 58.620 58.000 0.014 0.000 1.297 44 F CB 0.383 39.466 39.000 0.137 0.000 1.061 44 F HN 0.381 nan 8.300 nan 0.000 0.680 45 A N -0.355 122.396 122.820 -0.114 0.000 2.586 45 A HA 0.646 4.964 4.320 -0.003 0.000 0.291 45 A C -1.136 176.318 177.584 -0.218 0.000 1.062 45 A CA 0.059 51.964 52.037 -0.220 0.000 0.666 45 A CB 0.533 19.392 19.000 -0.235 0.000 1.281 45 A HN 0.570 nan 8.150 nan 0.000 0.421 46 S N -0.723 114.828 115.700 -0.247 0.000 2.588 46 S HA 0.974 5.443 4.470 -0.003 0.000 0.269 46 S C -0.223 174.213 174.600 -0.275 0.000 1.157 46 S CA 0.109 58.097 58.200 -0.353 0.000 0.824 46 S CB 1.148 64.022 63.200 -0.543 0.000 1.126 46 S HN 2.725 nan 8.310 nan 0.000 0.464 47 G N 0.443 109.068 108.800 -0.292 0.000 2.428 47 G HA2 0.574 4.533 3.960 -0.003 0.000 0.304 47 G HA3 0.574 4.533 3.960 -0.003 0.000 0.304 47 G C -2.330 172.467 174.900 -0.172 0.000 1.303 47 G CA -0.886 44.099 45.100 -0.192 0.000 0.825 47 G HN 0.743 nan 8.290 nan 0.000 0.484 48 K N 0.253 120.584 120.400 -0.115 0.000 2.426 48 K HA 0.613 4.932 4.320 -0.003 0.000 0.251 48 K C -0.029 176.525 176.600 -0.077 0.000 0.941 48 K CA -0.656 55.578 56.287 -0.090 0.000 0.808 48 K CB 2.151 34.615 32.500 -0.061 0.000 1.265 48 K HN 0.814 nan 8.250 nan 0.000 0.432 49 T N -0.770 113.734 114.554 -0.082 0.000 2.926 49 T HA 0.109 4.457 4.350 -0.003 0.000 0.307 49 T C 0.753 175.428 174.700 -0.043 0.000 1.059 49 T CA -0.652 61.402 62.100 -0.076 0.000 1.122 49 T CB 0.856 69.660 68.868 -0.107 0.000 0.972 49 T HN 0.565 nan 8.240 nan 0.000 0.545 50 S N 1.784 117.471 115.700 -0.021 0.000 2.646 50 S HA 0.261 4.730 4.470 -0.003 0.000 0.273 50 S C 1.176 175.773 174.600 -0.006 0.000 1.168 50 S CA -0.866 57.331 58.200 -0.004 0.000 1.013 50 S CB 0.390 63.602 63.200 0.019 0.000 1.098 50 S HN 0.721 nan 8.310 nan 0.000 0.544 51 E N 1.042 121.242 120.200 0.000 0.000 2.209 51 E HA -0.097 4.251 4.350 -0.003 0.000 0.196 51 E C 2.020 178.621 176.600 0.002 0.000 0.993 51 E CA 1.523 57.924 56.400 0.002 0.000 0.819 51 E CB -0.692 29.009 29.700 0.002 0.000 0.745 51 E HN 0.766 nan 8.360 nan 0.000 0.477 52 S N -0.986 114.718 115.700 0.007 0.000 2.631 52 S HA 0.258 4.726 4.470 -0.003 0.000 0.217 52 S C 1.493 176.090 174.600 -0.005 0.000 0.958 52 S CA 0.466 58.672 58.200 0.010 0.000 0.920 52 S CB 0.202 63.419 63.200 0.029 0.000 0.776 52 S HN 0.279 nan 8.310 nan 0.000 0.517 53 G N 0.765 109.551 108.800 -0.024 0.000 2.153 53 G HA2 -0.243 3.716 3.960 -0.003 0.000 0.252 53 G HA3 -0.243 3.716 3.960 -0.003 0.000 0.252 53 G C -0.299 174.557 174.900 -0.074 0.000 0.994 53 G CA 0.349 45.411 45.100 -0.063 0.000 0.698 53 G HN 0.646 nan 8.290 nan 0.000 0.521 54 E N -1.101 119.074 120.200 -0.041 0.000 2.235 54 E HA 0.727 5.075 4.350 -0.003 0.000 0.265 54 E C -0.898 175.644 176.600 -0.097 0.000 0.940 54 E CA -1.165 55.182 56.400 -0.089 0.000 0.819 54 E CB 2.253 31.946 29.700 -0.012 0.000 1.206 54 E HN 0.193 nan 8.360 nan 0.000 0.409 55 L N 2.297 123.380 121.223 -0.234 0.000 2.415 55 L HA 0.361 4.699 4.340 -0.003 0.000 0.268 55 L C -1.584 175.116 176.870 -0.284 0.000 0.984 55 L CA -0.254 54.485 54.840 -0.169 0.000 0.853 55 L CB 0.598 42.567 42.059 -0.150 0.000 1.215 55 L HN 0.556 nan 8.230 nan 0.000 0.419 56 H N 2.549 121.578 119.070 -0.070 0.000 2.693 56 H HA 0.748 5.302 4.556 -0.003 0.000 0.348 56 H C 0.860 176.143 175.328 -0.075 0.000 1.222 56 H CA -0.209 55.799 56.048 -0.067 0.000 1.270 56 H CB 1.535 31.264 29.762 -0.054 0.000 1.798 56 H HN 0.730 nan 8.280 nan 0.000 0.592 57 G N 0.245 109.085 108.800 0.067 0.000 2.198 57 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.260 57 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.260 57 G C 0.739 175.604 174.900 -0.059 0.000 1.025 57 G CA 0.659 45.757 45.100 -0.005 0.000 0.769 57 G HN 0.522 nan 8.290 nan 0.000 0.507 58 L N -1.308 119.863 121.223 -0.087 0.000 2.156 58 L HA 0.213 4.552 4.340 -0.003 0.000 0.208 58 L C 1.686 178.467 176.870 -0.149 0.000 1.095 58 L CA 1.830 56.596 54.840 -0.123 0.000 0.770 58 L CB 0.086 42.070 42.059 -0.124 0.000 0.914 58 L HN 0.497 nan 8.230 nan 0.000 0.439 59 T N -2.312 112.167 114.554 -0.125 0.000 2.665 59 T HA 0.381 4.730 4.350 -0.003 0.000 0.303 59 T C -0.941 173.738 174.700 -0.035 0.000 1.334 59 T CA -0.164 61.877 62.100 -0.099 0.000 1.011 59 T CB 1.555 70.421 68.868 -0.005 0.000 1.573 59 T HN 0.131 nan 8.240 nan 0.000 0.492 60 T N -0.916 113.661 114.554 0.039 0.000 2.926 60 T HA 0.568 4.916 4.350 -0.003 0.000 0.289 60 T C 0.866 175.661 174.700 0.158 0.000 1.054 60 T CA -0.654 61.488 62.100 0.070 0.000 1.015 60 T CB 1.647 70.547 68.868 0.053 0.000 1.167 60 T HN 0.629 nan 8.240 nan 0.000 0.526 61 E N 0.015 120.302 120.200 0.145 0.000 2.110 61 E HA -0.176 4.172 4.350 -0.003 0.000 0.193 61 E C 1.761 178.473 176.600 0.187 0.000 0.988 61 E CA 1.225 57.738 56.400 0.189 0.000 0.804 61 E CB -0.013 29.765 29.700 0.131 0.000 0.745 61 E HN 0.779 nan 8.360 nan 0.000 0.458 62 E N 1.074 121.358 120.200 0.141 0.000 2.072 62 E HA -0.222 4.126 4.350 -0.003 0.000 0.191 62 E C 1.971 178.670 176.600 0.165 0.000 0.985 62 E CA 1.377 57.851 56.400 0.123 0.000 0.801 62 E CB 0.005 29.757 29.700 0.086 0.000 0.750 62 E HN 0.217 nan 8.360 nan 0.000 0.452 63 Q N -1.134 118.790 119.800 0.206 0.000 2.269 63 Q HA -0.066 4.272 4.340 -0.003 0.000 0.201 63 Q C 0.054 176.358 176.000 0.505 0.000 0.946 63 Q CA 0.219 56.195 55.803 0.288 0.000 0.877 63 Q CB -0.056 28.804 28.738 0.203 0.000 0.963 63 Q HN 0.249 nan 8.270 nan 0.000 0.472 64 F N 3.632 123.745 119.950 0.272 0.000 2.661 64 F HA 0.189 4.715 4.527 -0.002 0.000 0.356 64 F C -0.123 175.752 175.800 0.125 0.000 1.244 64 F CA -1.294 56.828 58.000 0.203 0.000 1.290 64 F CB -0.395 38.666 39.000 0.100 0.000 1.677 64 F HN -0.074 nan 8.300 nan 0.000 0.649 65 V N 0.780 120.753 119.914 0.099 0.000 3.295 65 V HA 0.377 4.496 4.120 -0.003 0.000 0.308 65 V C 0.464 176.489 176.094 -0.115 0.000 1.068 65 V CA -1.187 61.106 62.300 -0.011 0.000 1.062 65 V CB 0.597 32.451 31.823 0.052 0.000 1.162 65 V HN 0.430 nan 8.190 nan 0.000 0.456 66 E N 0.775 120.920 120.200 -0.091 0.000 2.437 66 E HA 0.468 4.816 4.350 -0.003 0.000 0.263 66 E C 0.333 176.883 176.600 -0.084 0.000 1.030 66 E CA 0.956 57.300 56.400 -0.093 0.000 0.934 66 E CB 0.523 30.188 29.700 -0.058 0.000 0.943 66 E HN 1.214 nan 8.360 nan 0.000 0.444 67 G N 1.327 110.073 108.800 -0.090 0.000 2.324 67 G HA2 0.212 4.171 3.960 -0.003 0.000 0.293 67 G HA3 0.212 4.171 3.960 -0.003 0.000 0.293 67 G C -1.400 173.350 174.900 -0.250 0.000 1.297 67 G CA -1.073 43.891 45.100 -0.227 0.000 0.853 67 G HN 0.385 nan 8.290 nan 0.000 0.535 68 I N 0.844 121.190 120.570 -0.373 0.000 2.336 68 I HA 0.471 4.639 4.170 -0.003 0.000 0.292 68 I C -0.833 175.083 176.117 -0.334 0.000 0.991 68 I CA -0.613 60.538 61.300 -0.248 0.000 1.227 68 I CB 1.219 39.125 38.000 -0.157 0.000 1.366 68 I HN 0.388 nan 8.210 nan 0.000 0.466 69 Y N 4.745 124.839 120.300 -0.344 0.000 2.509 69 Y HA 0.502 5.051 4.550 -0.002 0.000 0.341 69 Y C -0.030 175.726 175.900 -0.240 0.000 1.038 69 Y CA -0.921 57.001 58.100 -0.297 0.000 1.089 69 Y CB 1.871 39.953 38.460 -0.628 0.000 1.241 69 Y HN 0.385 nan 8.280 nan 0.000 0.468 70 K N 1.622 122.014 120.400 -0.014 0.000 2.502 70 K HA 0.667 4.985 4.320 -0.003 0.000 0.254 70 K C -2.119 174.521 176.600 0.066 0.000 0.947 70 K CA -0.537 55.644 56.287 -0.176 0.000 0.834 70 K CB 1.213 33.165 32.500 -0.913 0.000 1.112 70 K HN 0.523 nan 8.250 nan 0.000 0.427 71 V N 4.231 124.227 119.914 0.137 0.000 2.350 71 V HA 0.235 4.353 4.120 -0.003 0.000 0.276 71 V C -0.293 175.824 176.094 0.038 0.000 1.028 71 V CA -0.546 61.826 62.300 0.121 0.000 0.860 71 V CB 1.091 33.003 31.823 0.148 0.000 0.990 71 V HN 0.811 nan 8.190 nan 0.000 0.453 72 E N 5.333 125.557 120.200 0.041 0.000 2.133 72 E HA 0.524 4.872 4.350 -0.003 0.000 0.274 72 E C -1.144 175.441 176.600 -0.026 0.000 0.930 72 E CA -0.600 55.773 56.400 -0.044 0.000 0.770 72 E CB 1.232 30.907 29.700 -0.042 0.000 1.104 72 E HN 0.642 nan 8.360 nan 0.000 0.403 73 I N 3.867 124.397 120.570 -0.067 0.000 2.330 73 I HA 0.104 4.272 4.170 -0.003 0.000 0.289 73 I C -0.136 175.974 176.117 -0.012 0.000 1.001 73 I CA -0.719 60.544 61.300 -0.062 0.000 1.193 73 I CB 1.325 39.246 38.000 -0.131 0.000 1.345 73 I HN 0.486 nan 8.210 nan 0.000 0.461 74 D N 4.986 125.403 120.400 0.029 0.000 2.545 74 D HA -0.011 4.627 4.640 -0.003 0.000 0.227 74 D C 1.518 177.857 176.300 0.065 0.000 1.150 74 D CA 0.017 54.066 54.000 0.081 0.000 1.046 74 D CB 0.532 41.391 40.800 0.098 0.000 1.098 74 D HN 0.672 nan 8.370 nan 0.000 0.502 75 T N -0.105 114.495 114.554 0.076 0.000 2.821 75 T HA -0.170 4.178 4.350 -0.003 0.000 0.267 75 T C 1.832 176.672 174.700 0.233 0.000 1.046 75 T CA 0.822 62.982 62.100 0.100 0.000 1.139 75 T CB -0.048 68.918 68.868 0.163 0.000 0.871 75 T HN 0.280 nan 8.240 nan 0.000 0.454 76 K N 1.138 121.678 120.400 0.233 0.000 2.009 76 K HA -0.120 4.199 4.320 -0.003 0.000 0.210 76 K C 2.585 179.298 176.600 0.188 0.000 1.049 76 K CA 1.718 58.145 56.287 0.233 0.000 0.929 76 K CB -0.407 32.175 32.500 0.137 0.000 0.714 76 K HN 0.345 nan 8.250 nan 0.000 0.440 77 S N -0.066 115.712 115.700 0.130 0.000 2.382 77 S HA -0.176 4.293 4.470 -0.003 0.000 0.228 77 S C 1.567 176.207 174.600 0.067 0.000 1.027 77 S CA 1.255 59.509 58.200 0.090 0.000 0.991 77 S CB -0.468 62.778 63.200 0.076 0.000 0.823 77 S HN 0.417 nan 8.310 nan 0.000 0.469 78 Y N 0.853 121.100 120.300 -0.088 0.000 2.114 78 Y HA -0.196 4.352 4.550 -0.003 0.000 0.284 78 Y C 1.842 177.605 175.900 -0.229 0.000 1.143 78 Y CA 1.330 59.287 58.100 -0.239 0.000 1.135 78 Y CB -0.595 37.593 38.460 -0.453 0.000 0.980 78 Y HN 0.289 nan 8.280 nan 0.000 0.499 79 W N 0.821 122.132 121.300 0.019 0.000 2.388 79 W HA -0.125 4.533 4.660 -0.003 0.000 0.294 79 W C 2.293 178.769 176.519 -0.071 0.000 1.212 79 W CA 0.752 58.063 57.345 -0.056 0.000 1.271 79 W CB -0.103 29.403 29.460 0.076 0.000 1.126 79 W HN -0.164 nan 8.180 nan 0.000 0.535 80 K N 0.373 120.878 120.400 0.176 0.000 2.063 80 K HA -0.135 4.183 4.320 -0.003 0.000 0.208 80 K C 2.074 178.693 176.600 0.032 0.000 1.048 80 K CA 1.538 57.883 56.287 0.098 0.000 0.928 80 K CB -1.129 31.416 32.500 0.076 0.000 0.713 80 K HN 0.185 nan 8.250 nan 0.000 0.442 81 A N 0.972 123.773 122.820 -0.030 0.000 2.121 81 A HA -0.053 4.265 4.320 -0.003 0.000 0.218 81 A C 1.952 179.487 177.584 -0.082 0.000 1.154 81 A CA 0.949 52.946 52.037 -0.067 0.000 0.679 81 A CB -0.379 18.555 19.000 -0.110 0.000 0.795 81 A HN 0.197 nan 8.150 nan 0.000 0.458 82 L N -1.513 119.661 121.223 -0.080 0.000 2.607 82 L HA 0.258 4.596 4.340 -0.003 0.000 0.228 82 L C 1.459 178.355 176.870 0.044 0.000 1.123 82 L CA 0.432 55.250 54.840 -0.037 0.000 0.890 82 L CB 0.028 42.060 42.059 -0.046 0.000 1.103 82 L HN 0.517 nan 8.230 nan 0.000 0.468 83 G N 1.315 110.145 108.800 0.051 0.000 2.160 83 G HA2 -0.270 3.689 3.960 -0.003 0.000 0.244 83 G HA3 -0.270 3.689 3.960 -0.003 0.000 0.244 83 G C -0.012 174.936 174.900 0.081 0.000 1.022 83 G CA -0.048 45.086 45.100 0.057 0.000 0.741 83 G HN 0.308 nan 8.290 nan 0.000 0.508 84 I N 1.346 121.992 120.570 0.127 0.000 2.465 84 I HA 0.421 4.589 4.170 -0.003 0.000 0.291 84 I C 0.605 176.792 176.117 0.116 0.000 1.014 84 I CA -0.753 60.618 61.300 0.119 0.000 1.093 84 I CB 2.138 40.221 38.000 0.140 0.000 1.267 84 I HN 0.250 nan 8.210 nan 0.000 0.431 85 S N 7.202 122.946 115.700 0.073 0.000 2.400 85 S HA 0.457 4.925 4.470 -0.003 0.000 0.295 85 S C -2.170 172.420 174.600 -0.016 0.000 1.113 85 S CA -1.133 57.099 58.200 0.053 0.000 1.064 85 S CB 0.294 63.529 63.200 0.059 0.000 0.990 85 S HN 0.382 nan 8.310 nan 0.000 0.502 86 P HA 0.265 nan 4.420 nan 0.000 0.278 86 P C 0.211 177.319 177.300 -0.320 0.000 1.258 86 P CA -0.730 62.254 63.100 -0.193 0.000 0.811 86 P CB 0.761 32.512 31.700 0.084 0.000 1.063 87 F N 0.845 120.367 119.950 -0.714 0.000 2.147 87 F HA 0.054 4.579 4.527 -0.003 0.000 0.291 87 F C 0.977 176.502 175.800 -0.459 0.000 1.093 87 F CA 0.873 58.405 58.000 -0.781 0.000 1.263 87 F CB -0.714 37.630 39.000 -1.094 0.000 1.036 87 F HN 0.297 nan 8.300 nan 0.000 0.481 88 H N 0.602 119.630 119.070 -0.070 0.000 2.562 88 H HA 0.150 4.705 4.556 -0.003 0.000 0.352 88 H C 1.240 176.492 175.328 -0.126 0.000 1.125 88 H CA -0.017 55.978 56.048 -0.088 0.000 1.379 88 H CB 0.572 30.448 29.762 0.189 0.000 1.464 88 H HN 0.076 nan 8.280 nan 0.000 0.563 89 E N 1.425 121.547 120.200 -0.129 0.000 2.152 89 E HA -0.055 4.293 4.350 -0.003 0.000 0.192 89 E C 0.334 176.883 176.600 -0.086 0.000 0.983 89 E CA 1.075 57.362 56.400 -0.189 0.000 0.818 89 E CB 0.168 29.645 29.700 -0.372 0.000 0.758 89 E HN 0.818 nan 8.360 nan 0.000 0.467 90 H N -3.573 115.545 119.070 0.080 0.000 2.868 90 H HA 0.587 5.141 4.556 -0.002 0.000 0.278 90 H C -1.470 173.806 175.328 -0.086 0.000 1.454 90 H CA -0.772 55.282 56.048 0.010 0.000 1.145 90 H CB 0.712 30.467 29.762 -0.012 0.000 1.808 90 H HN -0.059 nan 8.280 nan 0.000 0.500 91 A N 1.071 123.883 122.820 -0.014 0.000 2.331 91 A HA 0.527 4.845 4.320 -0.003 0.000 0.320 91 A C -0.669 176.849 177.584 -0.110 0.000 1.138 91 A CA -0.660 51.140 52.037 -0.396 0.000 0.790 91 A CB 1.273 19.653 19.000 -1.032 0.000 1.206 91 A HN 0.596 nan 8.150 nan 0.000 0.470 92 E N 0.815 121.023 120.200 0.013 0.000 2.212 92 E HA 0.584 4.933 4.350 -0.003 0.000 0.268 92 E C -1.411 175.228 176.600 0.066 0.000 0.902 92 E CA -0.850 55.563 56.400 0.022 0.000 0.779 92 E CB 2.594 32.317 29.700 0.038 0.000 1.172 92 E HN 0.323 nan 8.360 nan 0.000 0.409 93 V N 2.910 122.868 119.914 0.074 0.000 2.447 93 V HA 0.263 4.381 4.120 -0.003 0.000 0.292 93 V C -0.730 175.516 176.094 0.254 0.000 1.021 93 V CA -0.776 61.617 62.300 0.154 0.000 0.850 93 V CB 1.664 33.558 31.823 0.117 0.000 1.005 93 V HN 0.415 nan 8.190 nan 0.000 0.426 94 V N 6.817 126.885 119.914 0.257 0.000 2.384 94 V HA 0.722 4.841 4.120 -0.003 0.000 0.287 94 V C -0.503 175.821 176.094 0.384 0.000 1.020 94 V CA -0.481 61.973 62.300 0.257 0.000 0.850 94 V CB 1.179 33.110 31.823 0.181 0.000 0.987 94 V HN 0.803 nan 8.190 nan 0.000 0.436 95 F N 1.239 121.269 119.950 0.133 0.000 2.668 95 F HA 0.754 5.280 4.527 -0.001 0.000 0.309 95 F C -0.412 175.456 175.800 0.114 0.000 1.117 95 F CA -1.017 57.048 58.000 0.108 0.000 0.951 95 F CB 1.244 40.289 39.000 0.075 0.000 1.323 95 F HN 0.224 nan 8.300 nan 0.000 0.451 96 T N 2.117 116.750 114.554 0.131 0.000 2.806 96 T HA 0.741 5.090 4.350 -0.003 0.000 0.290 96 T C -0.158 174.588 174.700 0.078 0.000 0.966 96 T CA -0.018 62.096 62.100 0.023 0.000 1.060 96 T CB 1.053 69.957 68.868 0.060 0.000 0.927 96 T HN 0.939 nan 8.240 nan 0.000 0.485 97 A N 3.102 125.877 122.820 -0.075 0.000 2.356 97 A HA 0.667 4.985 4.320 -0.003 0.000 0.323 97 A C 0.664 178.195 177.584 -0.089 0.000 1.119 97 A CA -0.901 51.044 52.037 -0.153 0.000 0.790 97 A CB 0.462 19.042 19.000 -0.701 0.000 1.273 97 A HN 0.835 nan 8.150 nan 0.000 0.452 98 N N 0.792 119.534 118.700 0.070 0.000 2.661 98 N HA -0.219 4.520 4.740 -0.003 0.000 0.249 98 N C 0.553 176.075 175.510 0.020 0.000 1.142 98 N CA 1.334 54.408 53.050 0.039 0.000 0.727 98 N CB -0.797 37.625 38.487 -0.108 0.000 1.099 98 N HN 0.917 nan 8.380 nan 0.000 0.558 99 D N -0.252 120.173 120.400 0.041 0.000 2.309 99 D HA -0.104 4.534 4.640 -0.003 0.000 0.212 99 D C 0.836 177.152 176.300 0.027 0.000 0.968 99 D CA 1.425 55.439 54.000 0.024 0.000 0.882 99 D CB -0.184 40.637 40.800 0.034 0.000 0.918 99 D HN 0.439 nan 8.370 nan 0.000 0.503 100 S N -1.099 114.625 115.700 0.040 0.000 2.740 100 S HA 0.545 5.014 4.470 -0.003 0.000 0.244 100 S C 0.469 175.087 174.600 0.029 0.000 1.101 100 S CA -0.098 58.120 58.200 0.030 0.000 1.123 100 S CB 0.533 63.752 63.200 0.032 0.000 1.012 100 S HN 0.641 nan 8.310 nan 0.000 0.491 101 G N 2.082 110.900 108.800 0.029 0.000 2.570 101 G HA2 0.072 4.030 3.960 -0.003 0.000 0.686 101 G HA3 0.072 4.030 3.960 -0.003 0.000 0.686 101 G C -3.448 171.479 174.900 0.046 0.000 1.257 101 G CA -0.782 44.336 45.100 0.030 0.000 0.846 101 G HN 0.273 nan 8.290 nan 0.000 0.627 102 P HA 0.331 nan 4.420 nan 0.000 0.267 102 P C -0.399 176.950 177.300 0.082 0.000 1.205 102 P CA 0.189 63.341 63.100 0.087 0.000 0.765 102 P CB 0.829 32.583 31.700 0.089 0.000 0.828 103 R N 2.838 123.416 120.500 0.129 0.000 2.888 103 R HA 0.516 4.854 4.340 -0.003 0.000 0.266 103 R C 0.232 176.527 176.300 -0.009 0.000 1.020 103 R CA -1.056 55.012 56.100 -0.052 0.000 0.963 103 R CB 1.569 31.676 30.300 -0.321 0.000 1.197 103 R HN 0.453 nan 8.270 nan 0.000 0.481 104 R N 1.481 121.885 120.500 -0.160 0.000 2.346 104 R HA 0.381 4.719 4.340 -0.003 0.000 0.311 104 R C -0.784 175.392 176.300 -0.207 0.000 0.983 104 R CA -0.507 55.570 56.100 -0.039 0.000 0.880 104 R CB 0.564 30.846 30.300 -0.030 0.000 1.100 104 R HN 0.490 nan 8.270 nan 0.000 0.453 105 Y N 0.135 120.460 120.300 0.041 0.000 2.341 105 Y HA 0.305 4.854 4.550 -0.003 0.000 0.338 105 Y C 0.333 176.179 175.900 -0.091 0.000 0.965 105 Y CA -0.514 57.573 58.100 -0.022 0.000 1.108 105 Y CB 2.263 40.731 38.460 0.014 0.000 1.180 105 Y HN 0.335 nan 8.280 nan 0.000 0.458 106 T N 5.456 120.018 114.554 0.014 0.000 2.772 106 T HA 0.474 4.823 4.350 -0.003 0.000 0.288 106 T C -0.469 174.191 174.700 -0.067 0.000 0.994 106 T CA -0.494 61.580 62.100 -0.043 0.000 0.951 106 T CB 0.232 69.069 68.868 -0.052 0.000 0.933 106 T HN 0.263 nan 8.240 nan 0.000 0.447 107 I N 3.517 124.030 120.570 -0.094 0.000 2.312 107 I HA 0.576 4.745 4.170 -0.003 0.000 0.290 107 I C 0.421 176.485 176.117 -0.089 0.000 1.008 107 I CA -0.923 60.309 61.300 -0.114 0.000 1.226 107 I CB 0.613 38.531 38.000 -0.136 0.000 1.371 107 I HN 0.626 nan 8.210 nan 0.000 0.468 108 A N 5.605 128.385 122.820 -0.067 0.000 2.337 108 A HA 0.938 5.256 4.320 -0.003 0.000 0.329 108 A C -0.461 177.104 177.584 -0.032 0.000 1.146 108 A CA -0.519 51.486 52.037 -0.053 0.000 0.800 108 A CB 1.546 20.523 19.000 -0.038 0.000 1.220 108 A HN 0.807 nan 8.150 nan 0.000 0.472 109 A N 1.360 124.157 122.820 -0.038 0.000 2.398 109 A HA 0.655 4.974 4.320 -0.003 0.000 0.301 109 A C -1.394 176.192 177.584 0.003 0.000 1.041 109 A CA -0.406 51.625 52.037 -0.010 0.000 0.711 109 A CB 1.191 20.153 19.000 -0.062 0.000 1.240 109 A HN 1.568 nan 8.150 nan 0.000 0.420 110 L N 3.430 124.693 121.223 0.066 0.000 2.298 110 L HA 0.682 5.021 4.340 -0.003 0.000 0.284 110 L C -1.157 175.814 176.870 0.168 0.000 1.013 110 L CA -0.235 54.658 54.840 0.088 0.000 0.824 110 L CB 0.791 42.902 42.059 0.086 0.000 1.221 110 L HN 0.608 nan 8.230 nan 0.000 0.418 111 L N 4.162 125.503 121.223 0.196 0.000 2.322 111 L HA 0.711 5.049 4.340 -0.003 0.000 0.279 111 L C 0.101 177.331 176.870 0.600 0.000 1.036 111 L CA -0.384 54.692 54.840 0.393 0.000 0.807 111 L CB 1.625 43.890 42.059 0.344 0.000 1.226 111 L HN 0.594 nan 8.230 nan 0.000 0.433 112 S N 1.437 117.449 115.700 0.520 0.000 2.595 112 S HA 0.434 4.902 4.470 -0.003 0.000 0.281 112 S C -2.062 172.457 174.600 -0.135 0.000 1.117 112 S CA -0.921 57.403 58.200 0.208 0.000 0.873 112 S CB 2.469 65.746 63.200 0.130 0.000 1.108 112 S HN 0.352 nan 8.310 nan 0.000 0.477 113 P HA -0.076 nan 4.420 nan 0.000 0.216 113 P C 0.057 177.250 177.300 -0.178 0.000 1.153 113 P CA 1.444 64.078 63.100 -0.776 0.000 0.858 113 P CB 0.068 31.453 31.700 -0.524 0.000 0.789 114 Y N -1.881 118.366 120.300 -0.089 0.000 2.636 114 Y HA 0.472 5.020 4.550 -0.002 0.000 0.260 114 Y C 0.671 176.645 175.900 0.123 0.000 1.177 114 Y CA -0.138 57.963 58.100 0.001 0.000 1.209 114 Y CB 0.472 38.839 38.460 -0.155 0.000 1.166 114 Y HN -0.162 nan 8.280 nan 0.000 0.531 115 S N 0.159 116.053 115.700 0.324 0.000 2.552 115 S HA 0.651 5.119 4.470 -0.003 0.000 0.272 115 S C -1.957 172.791 174.600 0.247 0.000 1.150 115 S CA -0.522 57.814 58.200 0.228 0.000 0.849 115 S CB 0.797 64.057 63.200 0.099 0.000 1.113 115 S HN 0.188 nan 8.310 nan 0.000 0.458 116 Y N -0.151 120.179 120.300 0.049 0.000 2.552 116 Y HA 0.827 5.375 4.550 -0.003 0.000 0.337 116 Y C -0.791 175.116 175.900 0.012 0.000 1.094 116 Y CA -0.838 57.279 58.100 0.029 0.000 1.028 116 Y CB 1.159 39.603 38.460 -0.025 0.000 1.321 116 Y HN 0.601 nan 8.280 nan 0.000 0.456 117 S N 1.673 117.510 115.700 0.228 0.000 2.521 117 S HA 0.756 5.224 4.470 -0.003 0.000 0.295 117 S C -1.287 173.417 174.600 0.173 0.000 1.098 117 S CA -0.205 58.072 58.200 0.128 0.000 0.999 117 S CB 1.672 64.915 63.200 0.071 0.000 1.034 117 S HN 1.067 nan 8.310 nan 0.000 0.483 118 T N 2.289 116.929 114.554 0.144 0.000 2.893 118 T HA 0.702 5.050 4.350 -0.003 0.000 0.293 118 T C -0.908 173.821 174.700 0.050 0.000 1.027 118 T CA -0.257 61.903 62.100 0.100 0.000 0.988 118 T CB 1.838 70.781 68.868 0.125 0.000 1.043 118 T HN 0.678 nan 8.240 nan 0.000 0.461 119 T N 1.601 116.164 114.554 0.016 0.000 2.864 119 T HA 0.810 5.158 4.350 -0.003 0.000 0.299 119 T C -1.588 173.093 174.700 -0.032 0.000 1.166 119 T CA -0.259 61.841 62.100 -0.001 0.000 1.007 119 T CB 1.405 70.273 68.868 0.001 0.000 1.219 119 T HN 0.997 nan 8.240 nan 0.000 0.506 120 A N 1.678 124.475 122.820 -0.038 0.000 2.401 120 A HA 0.810 5.129 4.320 -0.003 0.000 0.310 120 A C -1.333 176.225 177.584 -0.044 0.000 1.075 120 A CA -0.547 51.453 52.037 -0.061 0.000 0.746 120 A CB 1.741 20.688 19.000 -0.088 0.000 1.277 120 A HN 0.707 nan 8.150 nan 0.000 0.425 121 V N 2.373 122.255 119.914 -0.053 0.000 2.407 121 V HA 0.447 4.565 4.120 -0.003 0.000 0.291 121 V C -0.597 175.437 176.094 -0.100 0.000 1.018 121 V CA -0.475 61.790 62.300 -0.059 0.000 0.842 121 V CB 1.439 33.233 31.823 -0.049 0.000 0.996 121 V HN 0.663 nan 8.190 nan 0.000 0.426 122 V N 4.329 124.165 119.914 -0.131 0.000 2.417 122 V HA 0.614 4.732 4.120 -0.003 0.000 0.291 122 V C 0.257 176.236 176.094 -0.192 0.000 1.024 122 V CA -0.136 62.011 62.300 -0.256 0.000 0.861 122 V CB 1.907 33.565 31.823 -0.274 0.000 0.985 122 V HN 0.925 nan 8.190 nan 0.000 0.436 123 T N 4.054 118.483 114.554 -0.209 0.000 2.930 123 T HA 0.450 4.799 4.350 -0.003 0.000 0.290 123 T C -0.164 174.465 174.700 -0.118 0.000 1.052 123 T CA -0.620 61.405 62.100 -0.125 0.000 1.017 123 T CB 1.560 70.379 68.868 -0.083 0.000 1.137 123 T HN 0.681 nan 8.240 nan 0.000 0.511 124 N N 0.000 118.659 118.700 -0.068 0.000 1.763 124 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 124 N CA 0.000 53.024 53.050 -0.043 0.000 0.885 124 N CB 0.000 38.470 38.487 -0.029 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667