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 3do4_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE AEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNP 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 0.000 175.007 174.990 0.029 0.000 1.270 10 C CA 0.000 59.031 59.018 0.022 0.000 1.963 10 C CB 0.000 27.753 27.740 0.022 0.000 2.134 11 P HA 0.131 nan 4.420 nan 0.000 0.233 11 P C -0.150 177.202 177.300 0.086 0.000 1.167 11 P CA 0.516 63.687 63.100 0.118 0.000 0.770 11 P CB 0.258 32.094 31.700 0.227 0.000 0.837 12 L N 0.180 121.334 121.223 -0.115 0.000 2.439 12 L HA 0.528 4.868 4.340 -0.000 0.000 0.270 12 L C -1.113 175.717 176.870 -0.066 0.000 0.972 12 L CA -0.576 54.184 54.840 -0.132 0.000 0.836 12 L CB 1.614 43.378 42.059 -0.492 0.000 1.255 12 L HN -0.263 nan 8.230 nan 0.000 0.404 13 M N 5.002 124.590 119.600 -0.020 0.000 2.518 13 M HA 0.622 5.102 4.480 -0.000 0.000 0.300 13 M C -1.301 174.967 176.300 -0.053 0.000 1.175 13 M CA -0.649 54.627 55.300 -0.040 0.000 0.890 13 M CB 2.324 34.908 32.600 -0.027 0.000 1.710 13 M HN 0.264 nan 8.290 nan 0.000 0.453 14 V N 2.248 122.107 119.914 -0.091 0.000 2.588 14 V HA 0.584 4.704 4.120 -0.000 0.000 0.304 14 V C -0.499 175.522 176.094 -0.122 0.000 1.042 14 V CA -0.872 61.373 62.300 -0.092 0.000 0.877 14 V CB 2.498 34.264 31.823 -0.094 0.000 0.996 14 V HN 0.808 nan 8.190 nan 0.000 0.425 15 K N 3.489 123.828 120.400 -0.101 0.000 2.443 15 K HA 0.820 5.139 4.320 -0.000 0.000 0.252 15 K C -1.958 174.582 176.600 -0.100 0.000 0.933 15 K CA -0.475 55.748 56.287 -0.107 0.000 0.792 15 K CB 2.346 34.797 32.500 -0.083 0.000 1.185 15 K HN 0.492 nan 8.250 nan 0.000 0.425 16 V N 5.318 125.158 119.914 -0.125 0.000 2.588 16 V HA 0.504 4.624 4.120 -0.000 0.000 0.304 16 V C -0.602 175.415 176.094 -0.128 0.000 1.042 16 V CA -0.908 61.307 62.300 -0.141 0.000 0.877 16 V CB 1.485 33.174 31.823 -0.223 0.000 0.996 16 V HN 0.685 nan 8.190 nan 0.000 0.425 17 L N 2.918 124.090 121.223 -0.085 0.000 2.354 17 L HA 0.656 4.995 4.340 -0.000 0.000 0.269 17 L C -0.709 176.158 176.870 -0.006 0.000 1.005 17 L CA -0.578 54.237 54.840 -0.041 0.000 0.819 17 L CB 2.279 44.339 42.059 0.002 0.000 1.311 17 L HN 0.555 nan 8.230 nan 0.000 0.423 18 D N 1.412 121.837 120.400 0.042 0.000 2.412 18 D HA 0.337 4.977 4.640 -0.000 0.000 0.224 18 D C 0.459 176.881 176.300 0.203 0.000 1.093 18 D CA -0.292 53.806 54.000 0.162 0.000 0.850 18 D CB 2.157 43.064 40.800 0.178 0.000 1.046 18 D HN 0.632 nan 8.370 nan 0.000 0.507 19 A N 3.312 126.281 122.820 0.248 0.000 2.206 19 A HA 0.027 4.347 4.320 -0.000 0.000 0.211 19 A C 1.822 179.519 177.584 0.189 0.000 1.158 19 A CA 0.414 52.562 52.037 0.185 0.000 0.761 19 A CB 0.192 19.291 19.000 0.166 0.000 0.801 19 A HN 0.482 nan 8.150 nan 0.000 0.473 20 V N -0.796 119.289 119.914 0.284 0.000 2.500 20 V HA -0.019 4.100 4.120 -0.000 0.000 0.243 20 V C 2.419 178.624 176.094 0.186 0.000 1.039 20 V CA 1.749 64.191 62.300 0.236 0.000 1.053 20 V CB -0.491 31.522 31.823 0.317 0.000 0.695 20 V HN 0.616 nan 8.190 nan 0.000 0.463 21 R N 0.260 120.882 120.500 0.203 0.000 2.246 21 R HA 0.170 4.510 4.340 -0.000 0.000 0.199 21 R C 1.287 177.648 176.300 0.101 0.000 0.984 21 R CA 0.726 56.909 56.100 0.138 0.000 1.015 21 R CB 0.188 30.571 30.300 0.138 0.000 0.930 21 R HN 0.546 nan 8.270 nan 0.000 0.475 22 G N 1.287 110.150 108.800 0.105 0.000 2.351 22 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.297 22 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.297 22 G C -0.430 174.506 174.900 0.060 0.000 1.054 22 G CA 0.545 45.690 45.100 0.074 0.000 1.123 22 G HN 0.545 nan 8.290 nan 0.000 0.512 23 S N -1.637 114.101 115.700 0.062 0.000 2.643 23 S HA 0.848 5.318 4.470 -0.000 0.000 0.270 23 S C -3.267 171.349 174.600 0.027 0.000 1.166 23 S CA -1.388 56.837 58.200 0.043 0.000 0.815 23 S CB 2.399 65.629 63.200 0.049 0.000 1.139 23 S HN 0.132 nan 8.310 nan 0.000 0.472 24 P HA 0.331 nan 4.420 nan 0.000 0.266 24 P C -0.906 176.370 177.300 -0.040 0.000 1.195 24 P CA 0.132 63.215 63.100 -0.028 0.000 0.768 24 P CB 0.149 31.834 31.700 -0.026 0.000 0.838 25 A N 4.515 127.255 122.820 -0.133 0.000 2.279 25 A HA 0.430 4.750 4.320 -0.000 0.000 0.306 25 A C 0.080 177.549 177.584 -0.191 0.000 1.300 25 A CA -0.479 51.399 52.037 -0.265 0.000 0.925 25 A CB -0.566 18.032 19.000 -0.671 0.000 1.152 25 A HN 0.464 nan 8.150 nan 0.000 0.544 26 I N 1.886 122.445 120.570 -0.020 0.000 2.385 26 I HA 0.208 4.378 4.170 -0.000 0.000 0.294 26 I C 0.396 176.528 176.117 0.025 0.000 0.988 26 I CA -0.478 60.821 61.300 -0.001 0.000 1.265 26 I CB 1.159 39.175 38.000 0.027 0.000 1.388 26 I HN 0.871 nan 8.210 nan 0.000 0.480 27 N N 2.081 120.769 118.700 -0.020 0.000 2.725 27 N HA -0.148 4.592 4.740 -0.000 0.000 0.249 27 N C -0.741 174.753 175.510 -0.027 0.000 1.103 27 N CA 0.309 53.349 53.050 -0.017 0.000 0.707 27 N CB -0.908 37.586 38.487 0.011 0.000 1.043 27 N HN 0.257 nan 8.380 nan 0.000 0.553 28 V N 0.411 120.262 119.914 -0.104 0.000 2.488 28 V HA 0.516 4.635 4.120 -0.000 0.000 0.277 28 V C 1.019 177.026 176.094 -0.145 0.000 1.046 28 V CA -0.316 61.892 62.300 -0.153 0.000 0.986 28 V CB 1.207 32.833 31.823 -0.327 0.000 0.989 28 V HN 0.345 nan 8.190 nan 0.000 0.475 29 A N 5.595 128.342 122.820 -0.121 0.000 2.409 29 A HA 0.607 4.927 4.320 -0.000 0.000 0.262 29 A C -0.334 177.088 177.584 -0.271 0.000 1.113 29 A CA -0.199 51.721 52.037 -0.194 0.000 0.790 29 A CB 0.365 19.288 19.000 -0.130 0.000 1.046 29 A HN 0.716 nan 8.150 nan 0.000 0.496 30 V N 4.468 124.147 119.914 -0.392 0.000 2.588 30 V HA 0.412 4.531 4.120 -0.000 0.000 0.304 30 V C -0.691 175.079 176.094 -0.541 0.000 1.042 30 V CA -0.643 61.454 62.300 -0.338 0.000 0.877 30 V CB 1.692 33.393 31.823 -0.203 0.000 0.996 30 V HN 0.929 nan 8.190 nan 0.000 0.425 31 H N 2.844 121.842 119.070 -0.121 0.000 2.658 31 H HA 0.525 5.083 4.556 0.003 0.000 0.337 31 H C -0.829 174.320 175.328 -0.298 0.000 1.009 31 H CA -0.417 55.480 56.048 -0.250 0.000 1.231 31 H CB 2.258 31.879 29.762 -0.235 0.000 1.508 31 H HN 0.415 nan 8.280 nan 0.000 0.517 32 V N 4.798 124.584 119.914 -0.213 0.000 2.567 32 V HA 0.317 4.436 4.120 -0.000 0.000 0.289 32 V C -0.145 175.762 176.094 -0.310 0.000 1.049 32 V CA -0.274 61.977 62.300 -0.083 0.000 0.969 32 V CB 0.551 32.490 31.823 0.194 0.000 0.995 32 V HN 0.462 nan 8.190 nan 0.000 0.471 33 F N 2.470 122.490 119.950 0.117 0.000 2.603 33 F HA 0.695 5.222 4.527 0.001 0.000 0.317 33 F C 0.128 175.937 175.800 0.016 0.000 1.066 33 F CA -0.860 57.222 58.000 0.137 0.000 0.941 33 F CB 1.955 40.998 39.000 0.072 0.000 1.291 33 F HN 0.293 nan 8.300 nan 0.000 0.472 34 R N 1.666 122.285 120.500 0.198 0.000 2.562 34 R HA 0.379 4.719 4.340 -0.000 0.000 0.298 34 R C -0.902 175.395 176.300 -0.005 0.000 0.961 34 R CA -0.878 55.090 56.100 -0.220 0.000 0.881 34 R CB 1.497 31.495 30.300 -0.503 0.000 1.159 34 R HN 0.683 nan 8.270 nan 0.000 0.450 35 K N 2.640 122.877 120.400 -0.272 0.000 2.383 35 K HA 0.225 4.545 4.320 -0.000 0.000 0.286 35 K C -0.624 175.756 176.600 -0.368 0.000 1.051 35 K CA -0.089 55.805 56.287 -0.654 0.000 0.974 35 K CB 1.000 32.915 32.500 -0.975 0.000 0.968 35 K HN 0.665 nan 8.250 nan 0.000 0.475 36 A N 3.246 125.887 122.820 -0.298 0.000 2.287 36 A HA 0.429 4.748 4.320 -0.000 0.000 0.273 36 A C 1.104 178.576 177.584 -0.187 0.000 1.091 36 A CA 0.274 52.204 52.037 -0.179 0.000 0.817 36 A CB 0.708 19.643 19.000 -0.109 0.000 1.069 36 A HN 0.922 nan 8.150 nan 0.000 0.492 37 A N 0.264 123.009 122.820 -0.125 0.000 2.024 37 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 37 A C 1.356 178.873 177.584 -0.111 0.000 1.164 37 A CA 2.025 53.997 52.037 -0.108 0.000 0.643 37 A CB -0.549 18.408 19.000 -0.072 0.000 0.806 37 A HN 0.870 nan 8.150 nan 0.000 0.451 38 D N -2.233 118.099 120.400 -0.113 0.000 2.328 38 D HA 0.058 4.698 4.640 -0.000 0.000 0.226 38 D C 0.257 176.467 176.300 -0.151 0.000 1.066 38 D CA 0.777 54.712 54.000 -0.108 0.000 0.861 38 D CB -0.256 40.495 40.800 -0.081 0.000 0.912 38 D HN 0.398 nan 8.370 nan 0.000 0.521 39 D N -0.941 119.328 120.400 -0.219 0.000 2.876 39 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 39 D C -0.204 175.850 176.300 -0.411 0.000 1.014 39 D CA 1.526 55.341 54.000 -0.307 0.000 1.012 39 D CB -1.383 39.289 40.800 -0.213 0.000 1.080 39 D HN 0.492 nan 8.370 nan 0.000 0.438 40 T N -2.854 111.508 114.554 -0.320 0.000 2.874 40 T HA 0.517 4.867 4.350 -0.000 0.000 0.281 40 T C 0.121 174.590 174.700 -0.385 0.000 0.994 40 T CA -0.535 61.390 62.100 -0.292 0.000 1.015 40 T CB 0.821 69.623 68.868 -0.110 0.000 1.028 40 T HN 0.235 nan 8.240 nan 0.000 0.523 41 W N 0.675 121.911 121.300 -0.107 0.000 2.361 41 W HA 0.556 5.212 4.660 -0.006 0.000 0.309 41 W C 0.212 176.740 176.519 0.016 0.000 1.122 41 W CA -0.512 56.767 57.345 -0.109 0.000 1.208 41 W CB 1.081 30.349 29.460 -0.320 0.000 1.246 41 W HN 0.611 nan 8.180 nan 0.000 0.490 42 E N 4.463 124.899 120.200 0.393 0.000 2.176 42 E HA 0.407 4.756 4.350 -0.000 0.000 0.267 42 E C -2.397 174.484 176.600 0.469 0.000 0.893 42 E CA -2.788 53.810 56.400 0.329 0.000 0.761 42 E CB 1.326 31.127 29.700 0.169 0.000 1.133 42 E HN -0.056 nan 8.360 nan 0.000 0.409 43 P HA -0.002 nan 4.420 nan 0.000 0.262 43 P C -0.564 176.817 177.300 0.134 0.000 1.182 43 P CA 0.471 63.664 63.100 0.155 0.000 0.761 43 P CB 0.315 32.067 31.700 0.087 0.000 0.795 44 F N 3.074 122.954 119.950 -0.117 0.000 2.581 44 F HA 0.588 5.113 4.527 -0.002 0.000 0.278 44 F C 0.054 175.824 175.800 -0.050 0.000 1.000 44 F CA 0.496 58.485 58.000 -0.019 0.000 1.230 44 F CB 0.538 39.584 39.000 0.078 0.000 1.008 44 F HN 0.399 nan 8.300 nan 0.000 0.695 45 A N -0.141 122.648 122.820 -0.052 0.000 2.586 45 A HA 0.651 4.970 4.320 -0.000 0.000 0.291 45 A C -1.208 176.309 177.584 -0.111 0.000 1.062 45 A CA 0.040 51.999 52.037 -0.130 0.000 0.666 45 A CB 0.590 19.525 19.000 -0.108 0.000 1.281 45 A HN 0.602 nan 8.150 nan 0.000 0.421 46 S N -0.780 114.851 115.700 -0.115 0.000 2.565 46 S HA 0.958 5.428 4.470 -0.000 0.000 0.269 46 S C -0.259 174.248 174.600 -0.154 0.000 1.153 46 S CA 0.149 58.255 58.200 -0.156 0.000 0.835 46 S CB 1.157 64.329 63.200 -0.048 0.000 1.122 46 S HN 2.721 nan 8.310 nan 0.000 0.462 47 G N 0.756 109.427 108.800 -0.215 0.000 2.428 47 G HA2 0.574 4.534 3.960 -0.000 0.000 0.304 47 G HA3 0.574 4.534 3.960 -0.000 0.000 0.304 47 G C -2.350 172.446 174.900 -0.174 0.000 1.303 47 G CA -0.925 44.087 45.100 -0.147 0.000 0.825 47 G HN 0.726 nan 8.290 nan 0.000 0.484 48 K N 0.617 120.946 120.400 -0.118 0.000 2.427 48 K HA 0.553 4.873 4.320 -0.000 0.000 0.252 48 K C -0.145 176.393 176.600 -0.104 0.000 0.931 48 K CA -0.672 55.547 56.287 -0.112 0.000 0.793 48 K CB 2.163 34.619 32.500 -0.073 0.000 1.211 48 K HN 0.836 nan 8.250 nan 0.000 0.426 49 T N -0.626 113.850 114.554 -0.129 0.000 2.940 49 T HA 0.035 4.385 4.350 -0.000 0.000 0.309 49 T C 0.929 175.578 174.700 -0.085 0.000 1.056 49 T CA -0.497 61.518 62.100 -0.142 0.000 1.137 49 T CB 0.685 69.452 68.868 -0.169 0.000 0.976 49 T HN 0.600 nan 8.240 nan 0.000 0.547 50 S N 2.339 117.997 115.700 -0.069 0.000 2.602 50 S HA 0.140 4.609 4.470 -0.000 0.000 0.257 50 S C 1.236 175.831 174.600 -0.009 0.000 1.250 50 S CA -0.699 57.507 58.200 0.010 0.000 0.986 50 S CB 0.185 63.465 63.200 0.134 0.000 1.040 50 S HN 0.766 nan 8.310 nan 0.000 0.562 51 E N 0.814 121.024 120.200 0.017 0.000 2.204 51 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 51 E C 2.025 178.626 176.600 0.001 0.000 0.989 51 E CA 1.330 57.736 56.400 0.009 0.000 0.824 51 E CB -0.459 29.251 29.700 0.016 0.000 0.756 51 E HN 0.767 nan 8.360 nan 0.000 0.477 52 S N -0.841 114.860 115.700 0.001 0.000 2.593 52 S HA 0.269 4.739 4.470 -0.000 0.000 0.217 52 S C 1.501 176.069 174.600 -0.052 0.000 0.966 52 S CA 0.376 58.568 58.200 -0.013 0.000 0.914 52 S CB 0.431 63.638 63.200 0.011 0.000 0.776 52 S HN 0.289 nan 8.310 nan 0.000 0.523 53 G N 0.657 109.410 108.800 -0.079 0.000 2.143 53 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.249 53 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.249 53 G C -0.334 174.467 174.900 -0.166 0.000 0.981 53 G CA 0.070 45.099 45.100 -0.119 0.000 0.665 53 G HN 0.599 nan 8.290 nan 0.000 0.528 54 E N -0.719 119.350 120.200 -0.219 0.000 2.179 54 E HA 0.622 4.972 4.350 -0.000 0.000 0.275 54 E C -0.748 175.523 176.600 -0.549 0.000 0.945 54 E CA -1.019 55.161 56.400 -0.366 0.000 0.792 54 E CB 2.130 31.591 29.700 -0.398 0.000 1.125 54 E HN 0.175 nan 8.360 nan 0.000 0.397 55 L N 3.940 124.898 121.223 -0.442 0.000 2.318 55 L HA 0.200 4.540 4.340 -0.000 0.000 0.277 55 L C -0.568 176.122 176.870 -0.300 0.000 1.008 55 L CA -0.384 54.244 54.840 -0.354 0.000 0.846 55 L CB 0.435 42.376 42.059 -0.197 0.000 1.220 55 L HN 0.568 nan 8.230 nan 0.000 0.423 56 H N 4.216 123.253 119.070 -0.056 0.000 2.768 56 H HA 0.380 4.935 4.556 -0.000 0.000 0.228 56 H C 0.187 175.480 175.328 -0.058 0.000 1.812 56 H CA 0.073 56.091 56.048 -0.050 0.000 1.273 56 H CB -0.113 29.623 29.762 -0.042 0.000 1.631 56 H HN 0.740 nan 8.280 nan 0.000 0.526 57 G N 1.730 110.529 108.800 -0.001 0.000 2.744 57 G HA2 0.432 4.392 3.960 -0.000 0.000 0.309 57 G HA3 0.432 4.392 3.960 -0.000 0.000 0.309 57 G C -0.658 174.218 174.900 -0.039 0.000 1.328 57 G CA -0.548 44.535 45.100 -0.027 0.000 1.034 57 G HN 0.428 nan 8.290 nan 0.000 0.518 58 L N 1.920 123.111 121.223 -0.053 0.000 2.348 58 L HA 0.300 4.640 4.340 -0.000 0.000 0.263 58 L C 0.177 176.983 176.870 -0.107 0.000 1.434 58 L CA -0.238 54.571 54.840 -0.053 0.000 0.801 58 L CB 0.197 42.163 42.059 -0.155 0.000 0.954 58 L HN 0.408 nan 8.230 nan 0.000 0.521 59 T N 1.897 116.352 114.554 -0.165 0.000 2.540 59 T HA 0.112 4.462 4.350 -0.000 0.000 0.212 59 T C 1.052 175.701 174.700 -0.084 0.000 1.008 59 T CA 1.171 63.189 62.100 -0.136 0.000 1.178 59 T CB -0.034 68.724 68.868 -0.184 0.000 1.005 59 T HN 0.939 nan 8.240 nan 0.000 0.432 60 A N 2.567 125.354 122.820 -0.056 0.000 2.409 60 A HA 0.341 4.661 4.320 -0.000 0.000 0.246 60 A C 1.106 178.668 177.584 -0.036 0.000 1.099 60 A CA 0.015 52.032 52.037 -0.032 0.000 0.789 60 A CB -0.271 18.713 19.000 -0.027 0.000 1.053 60 A HN 1.002 nan 8.150 nan 0.000 0.503 61 E N -1.448 118.743 120.200 -0.016 0.000 3.065 61 E HA -0.249 4.100 4.350 -0.000 0.000 0.277 61 E C 0.026 176.612 176.600 -0.022 0.000 1.008 61 E CA 1.429 57.820 56.400 -0.015 0.000 0.864 61 E CB -1.216 28.470 29.700 -0.024 0.000 1.439 61 E HN 0.737 nan 8.360 nan 0.000 0.445 62 E N 0.552 120.739 120.200 -0.022 0.000 2.317 62 E HA 0.319 4.669 4.350 -0.000 0.000 0.270 62 E C -1.067 175.581 176.600 0.080 0.000 0.885 62 E CA -0.670 55.709 56.400 -0.035 0.000 0.760 62 E CB 1.470 31.062 29.700 -0.179 0.000 1.227 62 E HN 0.099 nan 8.360 nan 0.000 0.434 63 E N 2.829 123.124 120.200 0.159 0.000 2.156 63 E HA 0.183 4.533 4.350 -0.000 0.000 0.279 63 E C -1.000 175.904 176.600 0.506 0.000 0.965 63 E CA -0.650 55.907 56.400 0.262 0.000 0.789 63 E CB 1.064 30.883 29.700 0.199 0.000 1.098 63 E HN 0.323 nan 8.360 nan 0.000 0.397 64 F N 5.111 125.224 119.950 0.271 0.000 2.499 64 F HA 0.116 4.642 4.527 -0.001 0.000 0.353 64 F C -0.018 175.890 175.800 0.179 0.000 1.196 64 F CA -1.336 56.819 58.000 0.259 0.000 1.244 64 F CB -0.309 38.779 39.000 0.148 0.000 1.577 64 F HN 0.173 nan 8.300 nan 0.000 0.614 65 V N 1.575 121.655 119.914 0.277 0.000 3.083 65 V HA 0.394 4.514 4.120 -0.000 0.000 0.306 65 V C 0.592 176.671 176.094 -0.025 0.000 1.077 65 V CA -0.953 61.409 62.300 0.102 0.000 1.073 65 V CB 1.012 32.914 31.823 0.132 0.000 1.081 65 V HN 0.478 nan 8.190 nan 0.000 0.474 66 E N 0.914 121.085 120.200 -0.048 0.000 2.413 66 E HA 0.491 4.840 4.350 -0.000 0.000 0.263 66 E C 0.161 176.754 176.600 -0.012 0.000 1.015 66 E CA 1.323 57.685 56.400 -0.063 0.000 0.916 66 E CB 0.791 30.466 29.700 -0.042 0.000 0.947 66 E HN 1.357 nan 8.360 nan 0.000 0.440 67 G N 2.550 111.354 108.800 0.005 0.000 2.341 67 G HA2 0.120 4.080 3.960 -0.000 0.000 0.293 67 G HA3 0.120 4.080 3.960 -0.000 0.000 0.293 67 G C -1.148 173.741 174.900 -0.018 0.000 1.298 67 G CA -0.731 44.338 45.100 -0.051 0.000 0.868 67 G HN 0.460 nan 8.290 nan 0.000 0.540 68 I N 0.690 121.174 120.570 -0.144 0.000 2.331 68 I HA 0.471 4.641 4.170 -0.000 0.000 0.292 68 I C -0.818 175.188 176.117 -0.185 0.000 0.998 68 I CA -0.605 60.642 61.300 -0.089 0.000 1.267 68 I CB 1.111 39.089 38.000 -0.036 0.000 1.386 68 I HN 0.361 nan 8.210 nan 0.000 0.476 69 Y N 4.620 124.733 120.300 -0.312 0.000 2.468 69 Y HA 0.478 5.030 4.550 0.002 0.000 0.342 69 Y C 0.008 175.697 175.900 -0.353 0.000 1.021 69 Y CA -0.924 56.961 58.100 -0.359 0.000 1.079 69 Y CB 1.919 39.937 38.460 -0.738 0.000 1.226 69 Y HN 0.419 nan 8.280 nan 0.000 0.460 70 K N 1.984 122.307 120.400 -0.127 0.000 2.450 70 K HA 0.686 5.006 4.320 -0.000 0.000 0.257 70 K C -2.075 174.521 176.600 -0.006 0.000 0.953 70 K CA -0.510 55.609 56.287 -0.281 0.000 0.844 70 K CB 1.096 32.999 32.500 -0.994 0.000 1.103 70 K HN 0.515 nan 8.250 nan 0.000 0.429 71 V N 4.386 124.352 119.914 0.086 0.000 2.370 71 V HA 0.266 4.386 4.120 -0.000 0.000 0.279 71 V C -0.459 175.654 176.094 0.033 0.000 1.029 71 V CA -0.548 61.815 62.300 0.104 0.000 0.870 71 V CB 1.175 33.092 31.823 0.157 0.000 0.984 71 V HN 0.845 nan 8.190 nan 0.000 0.451 72 E N 5.679 125.895 120.200 0.026 0.000 2.165 72 E HA 0.535 4.885 4.350 -0.000 0.000 0.266 72 E C -1.274 175.300 176.600 -0.042 0.000 0.889 72 E CA -0.656 55.717 56.400 -0.045 0.000 0.756 72 E CB 1.387 31.043 29.700 -0.073 0.000 1.131 72 E HN 0.649 nan 8.360 nan 0.000 0.411 73 I N 3.724 124.248 120.570 -0.076 0.000 2.336 73 I HA 0.119 4.289 4.170 -0.000 0.000 0.292 73 I C -0.134 175.958 176.117 -0.042 0.000 0.991 73 I CA -0.664 60.579 61.300 -0.095 0.000 1.227 73 I CB 1.328 39.238 38.000 -0.150 0.000 1.366 73 I HN 0.523 nan 8.210 nan 0.000 0.466 74 D N 4.673 125.059 120.400 -0.025 0.000 2.517 74 D HA 0.031 4.671 4.640 -0.000 0.000 0.220 74 D C 1.397 177.714 176.300 0.028 0.000 1.158 74 D CA -0.196 53.835 54.000 0.052 0.000 0.992 74 D CB 0.634 41.488 40.800 0.090 0.000 1.058 74 D HN 0.663 nan 8.370 nan 0.000 0.516 75 T N 0.279 114.857 114.554 0.040 0.000 2.951 75 T HA -0.149 4.200 4.350 -0.000 0.000 0.268 75 T C 1.738 176.559 174.700 0.201 0.000 1.073 75 T CA 0.781 62.922 62.100 0.068 0.000 1.134 75 T CB -0.008 68.933 68.868 0.121 0.000 0.884 75 T HN 0.314 nan 8.240 nan 0.000 0.479 76 K N 1.259 121.769 120.400 0.183 0.000 2.025 76 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 76 K C 2.465 179.161 176.600 0.160 0.000 1.049 76 K CA 1.519 57.919 56.287 0.189 0.000 0.933 76 K CB -0.333 32.233 32.500 0.109 0.000 0.714 76 K HN 0.347 nan 8.250 nan 0.000 0.438 77 S N 0.101 115.868 115.700 0.112 0.000 2.419 77 S HA -0.158 4.312 4.470 -0.000 0.000 0.233 77 S C 1.570 176.205 174.600 0.058 0.000 1.016 77 S CA 1.082 59.329 58.200 0.080 0.000 0.974 77 S CB -0.436 62.803 63.200 0.065 0.000 0.786 77 S HN 0.438 nan 8.310 nan 0.000 0.492 78 Y N 0.783 121.014 120.300 -0.115 0.000 2.163 78 Y HA -0.142 4.408 4.550 -0.001 0.000 0.288 78 Y C 1.794 177.511 175.900 -0.306 0.000 1.136 78 Y CA 1.244 59.178 58.100 -0.277 0.000 1.147 78 Y CB -0.428 37.754 38.460 -0.464 0.000 0.987 78 Y HN 0.241 nan 8.280 nan 0.000 0.509 79 W N 0.809 122.170 121.300 0.101 0.000 2.418 79 W HA -0.063 4.596 4.660 -0.002 0.000 0.292 79 W C 2.331 178.824 176.519 -0.043 0.000 1.213 79 W CA 1.232 58.575 57.345 -0.003 0.000 1.283 79 W CB -0.111 29.404 29.460 0.092 0.000 1.119 79 W HN -0.102 nan 8.180 nan 0.000 0.542 80 K N 0.188 120.690 120.400 0.171 0.000 2.057 80 K HA -0.058 4.261 4.320 -0.000 0.000 0.206 80 K C 2.180 178.797 176.600 0.029 0.000 1.050 80 K CA 1.272 57.618 56.287 0.100 0.000 0.935 80 K CB -0.588 31.963 32.500 0.086 0.000 0.715 80 K HN 0.052 nan 8.250 nan 0.000 0.439 81 A N 0.981 123.787 122.820 -0.024 0.000 2.234 81 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 81 A C 1.650 179.185 177.584 -0.083 0.000 1.167 81 A CA 1.177 53.179 52.037 -0.058 0.000 0.698 81 A CB -0.465 18.483 19.000 -0.086 0.000 0.779 81 A HN 0.210 nan 8.150 nan 0.000 0.475 82 L N -2.204 118.972 121.223 -0.078 0.000 2.766 82 L HA 0.318 4.657 4.340 -0.000 0.000 0.242 82 L C 1.477 178.367 176.870 0.034 0.000 1.136 82 L CA 0.400 55.206 54.840 -0.056 0.000 0.933 82 L CB 0.159 42.150 42.059 -0.113 0.000 1.241 82 L HN 0.478 nan 8.230 nan 0.000 0.522 83 G N 1.065 109.893 108.800 0.047 0.000 2.143 83 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.249 83 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.249 83 G C 0.144 175.097 174.900 0.090 0.000 0.981 83 G CA -0.058 45.078 45.100 0.060 0.000 0.665 83 G HN 0.273 nan 8.290 nan 0.000 0.528 84 I N 0.864 121.521 120.570 0.144 0.000 2.562 84 I HA 0.483 4.653 4.170 -0.000 0.000 0.301 84 I C 0.014 176.229 176.117 0.164 0.000 1.003 84 I CA -0.799 60.595 61.300 0.157 0.000 1.127 84 I CB 2.125 40.255 38.000 0.217 0.000 1.304 84 I HN 0.030 nan 8.210 nan 0.000 0.446 85 S N 6.200 121.971 115.700 0.119 0.000 2.448 85 S HA 0.427 4.897 4.470 -0.000 0.000 0.320 85 S C -2.246 172.401 174.600 0.078 0.000 1.071 85 S CA -1.098 57.167 58.200 0.108 0.000 1.113 85 S CB 0.890 64.147 63.200 0.095 0.000 0.972 85 S HN 0.398 nan 8.310 nan 0.000 0.465 86 P HA 0.315 nan 4.420 nan 0.000 0.278 86 P C 0.509 177.649 177.300 -0.266 0.000 1.266 86 P CA -0.733 62.303 63.100 -0.105 0.000 0.807 86 P CB 0.583 32.359 31.700 0.126 0.000 1.094 87 F N 0.072 119.599 119.950 -0.705 0.000 2.179 87 F HA 0.055 4.583 4.527 0.002 0.000 0.292 87 F C 0.834 176.365 175.800 -0.448 0.000 1.089 87 F CA 0.952 58.472 58.000 -0.801 0.000 1.295 87 F CB -0.617 37.638 39.000 -1.242 0.000 1.041 87 F HN 0.259 nan 8.300 nan 0.000 0.487 88 H N 0.565 119.478 119.070 -0.262 0.000 2.481 88 H HA 0.195 4.750 4.556 -0.001 0.000 0.339 88 H C 1.278 176.470 175.328 -0.226 0.000 1.131 88 H CA -0.191 55.712 56.048 -0.243 0.000 1.301 88 H CB 0.765 30.570 29.762 0.072 0.000 1.476 88 H HN 0.049 nan 8.280 nan 0.000 0.529 89 E N 1.716 121.780 120.200 -0.227 0.000 2.106 89 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 89 E C 0.306 176.841 176.600 -0.109 0.000 0.984 89 E CA 1.255 57.518 56.400 -0.228 0.000 0.806 89 E CB 0.093 29.554 29.700 -0.398 0.000 0.750 89 E HN 0.799 nan 8.360 nan 0.000 0.458 90 H N -3.591 115.501 119.070 0.036 0.000 2.904 90 H HA 0.588 5.143 4.556 -0.002 0.000 0.290 90 H C -1.518 173.726 175.328 -0.140 0.000 1.437 90 H CA -0.784 55.246 56.048 -0.029 0.000 1.147 90 H CB 0.822 30.573 29.762 -0.018 0.000 1.824 90 H HN -0.053 nan 8.280 nan 0.000 0.505 91 A N 1.255 124.024 122.820 -0.086 0.000 2.287 91 A HA 0.444 4.764 4.320 -0.000 0.000 0.317 91 A C -0.521 177.004 177.584 -0.099 0.000 1.220 91 A CA -0.634 51.142 52.037 -0.435 0.000 0.835 91 A CB 0.907 19.264 19.000 -1.072 0.000 1.180 91 A HN 0.596 nan 8.150 nan 0.000 0.500 92 E N 1.561 121.791 120.200 0.050 0.000 2.176 92 E HA 0.477 4.826 4.350 -0.000 0.000 0.267 92 E C -1.228 175.429 176.600 0.095 0.000 0.893 92 E CA -0.630 55.793 56.400 0.038 0.000 0.761 92 E CB 2.212 31.932 29.700 0.034 0.000 1.133 92 E HN 0.415 nan 8.360 nan 0.000 0.409 93 V N 3.907 123.878 119.914 0.096 0.000 2.370 93 V HA 0.271 4.391 4.120 -0.000 0.000 0.283 93 V C -0.256 175.988 176.094 0.249 0.000 1.023 93 V CA -0.743 61.666 62.300 0.182 0.000 0.857 93 V CB 1.412 33.342 31.823 0.177 0.000 0.985 93 V HN 0.394 nan 8.190 nan 0.000 0.443 94 V N 6.884 126.948 119.914 0.251 0.000 2.378 94 V HA 0.666 4.785 4.120 -0.000 0.000 0.288 94 V C -0.507 175.793 176.094 0.343 0.000 1.016 94 V CA -0.461 61.969 62.300 0.217 0.000 0.840 94 V CB 0.955 32.858 31.823 0.132 0.000 0.994 94 V HN 0.801 nan 8.190 nan 0.000 0.431 95 F N 1.155 121.180 119.950 0.125 0.000 2.626 95 F HA 0.787 5.315 4.527 0.001 0.000 0.311 95 F C -0.145 175.725 175.800 0.117 0.000 1.088 95 F CA -1.081 56.981 58.000 0.104 0.000 0.949 95 F CB 1.119 40.158 39.000 0.065 0.000 1.322 95 F HN 0.218 nan 8.300 nan 0.000 0.461 96 T N 1.984 116.648 114.554 0.183 0.000 2.869 96 T HA 0.676 5.026 4.350 -0.000 0.000 0.295 96 T C -0.197 174.578 174.700 0.124 0.000 0.987 96 T CA 0.077 62.233 62.100 0.092 0.000 1.109 96 T CB 0.911 69.833 68.868 0.089 0.000 0.932 96 T HN 0.940 nan 8.240 nan 0.000 0.518 97 A N 3.286 126.079 122.820 -0.044 0.000 2.386 97 A HA 0.672 4.992 4.320 -0.000 0.000 0.311 97 A C 0.415 177.877 177.584 -0.203 0.000 1.068 97 A CA -0.953 50.938 52.037 -0.245 0.000 0.743 97 A CB 0.620 19.172 19.000 -0.746 0.000 1.258 97 A HN 0.808 nan 8.150 nan 0.000 0.429 98 N N 0.943 119.596 118.700 -0.079 0.000 2.725 98 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 98 N C -0.134 175.363 175.510 -0.021 0.000 1.103 98 N CA 1.357 54.369 53.050 -0.063 0.000 0.707 98 N CB -0.759 37.587 38.487 -0.235 0.000 1.043 98 N HN 0.881 nan 8.380 nan 0.000 0.553 99 D N -1.490 118.922 120.400 0.020 0.000 2.328 99 D HA 0.133 4.773 4.640 -0.000 0.000 0.226 99 D C 0.069 176.382 176.300 0.021 0.000 1.066 99 D CA 0.117 54.127 54.000 0.016 0.000 0.861 99 D CB 0.308 41.124 40.800 0.026 0.000 0.912 99 D HN 0.094 nan 8.370 nan 0.000 0.521 100 S N -0.356 115.359 115.700 0.026 0.000 2.665 100 S HA 0.497 4.966 4.470 -0.000 0.000 0.226 100 S C 0.027 174.640 174.600 0.022 0.000 0.773 100 S CA -0.190 58.026 58.200 0.025 0.000 1.041 100 S CB 0.425 63.647 63.200 0.035 0.000 1.570 100 S HN 0.678 nan 8.310 nan 0.000 0.470 101 G N 3.212 112.022 108.800 0.016 0.000 2.764 101 G HA2 -0.128 3.831 3.960 -0.000 0.000 0.686 101 G HA3 -0.128 3.831 3.960 -0.000 0.000 0.686 101 G C -3.000 171.914 174.900 0.024 0.000 1.258 101 G CA -1.186 43.924 45.100 0.016 0.000 0.846 101 G HN 0.208 nan 8.290 nan 0.000 0.596 102 P HA 0.104 nan 4.420 nan 0.000 0.263 102 P C 0.131 177.467 177.300 0.060 0.000 1.168 102 P CA 0.562 63.693 63.100 0.051 0.000 0.759 102 P CB 0.446 32.185 31.700 0.065 0.000 0.782 103 R N 2.369 122.934 120.500 0.108 0.000 2.817 103 R HA 0.450 4.790 4.340 -0.000 0.000 0.268 103 R C 0.145 176.474 176.300 0.049 0.000 1.027 103 R CA -1.038 55.052 56.100 -0.017 0.000 0.928 103 R CB 1.761 31.916 30.300 -0.241 0.000 1.228 103 R HN 0.459 nan 8.270 nan 0.000 0.469 104 R N 1.117 121.543 120.500 -0.123 0.000 2.265 104 R HA 0.408 4.748 4.340 -0.000 0.000 0.319 104 R C -0.812 175.327 176.300 -0.268 0.000 1.006 104 R CA -0.360 55.715 56.100 -0.042 0.000 0.880 104 R CB 0.795 31.085 30.300 -0.017 0.000 1.077 104 R HN 0.407 nan 8.270 nan 0.000 0.454 105 Y N 0.369 120.701 120.300 0.053 0.000 2.393 105 Y HA 0.338 4.889 4.550 0.001 0.000 0.341 105 Y C 0.287 176.153 175.900 -0.057 0.000 0.988 105 Y CA -0.732 57.356 58.100 -0.020 0.000 1.078 105 Y CB 2.452 40.908 38.460 -0.008 0.000 1.203 105 Y HN 0.406 nan 8.280 nan 0.000 0.453 106 T N 5.059 119.640 114.554 0.046 0.000 2.815 106 T HA 0.464 4.813 4.350 -0.000 0.000 0.289 106 T C -0.664 174.011 174.700 -0.041 0.000 1.000 106 T CA -0.524 61.573 62.100 -0.006 0.000 0.958 106 T CB 0.413 69.266 68.868 -0.025 0.000 0.944 106 T HN 0.268 nan 8.240 nan 0.000 0.442 107 I N 3.520 124.057 120.570 -0.056 0.000 2.307 107 I HA 0.509 4.679 4.170 -0.000 0.000 0.289 107 I C 0.556 176.640 176.117 -0.054 0.000 1.021 107 I CA -0.864 60.388 61.300 -0.080 0.000 1.224 107 I CB 0.317 38.271 38.000 -0.078 0.000 1.376 107 I HN 0.644 nan 8.210 nan 0.000 0.470 108 A N 5.764 128.559 122.820 -0.042 0.000 2.312 108 A HA 0.895 5.214 4.320 -0.000 0.000 0.326 108 A C -0.185 177.392 177.584 -0.012 0.000 1.172 108 A CA -0.474 51.543 52.037 -0.032 0.000 0.821 108 A CB 1.177 20.162 19.000 -0.024 0.000 1.166 108 A HN 0.798 nan 8.150 nan 0.000 0.493 109 A N 1.739 124.549 122.820 -0.017 0.000 2.374 109 A HA 0.633 4.953 4.320 -0.000 0.000 0.305 109 A C -1.260 176.334 177.584 0.018 0.000 1.053 109 A CA -0.412 51.633 52.037 0.014 0.000 0.726 109 A CB 1.040 20.026 19.000 -0.023 0.000 1.229 109 A HN 1.311 nan 8.150 nan 0.000 0.431 110 L N 3.486 124.750 121.223 0.069 0.000 2.280 110 L HA 0.622 4.962 4.340 -0.000 0.000 0.287 110 L C -0.980 175.986 176.870 0.159 0.000 1.023 110 L CA -0.211 54.681 54.840 0.088 0.000 0.819 110 L CB 0.739 42.848 42.059 0.083 0.000 1.212 110 L HN 0.611 nan 8.230 nan 0.000 0.420 111 L N 4.343 125.675 121.223 0.182 0.000 2.289 111 L HA 0.655 4.994 4.340 -0.000 0.000 0.285 111 L C 0.203 177.370 176.870 0.496 0.000 1.049 111 L CA -0.241 54.805 54.840 0.344 0.000 0.804 111 L CB 1.432 43.682 42.059 0.318 0.000 1.195 111 L HN 0.595 nan 8.230 nan 0.000 0.428 112 S N 1.923 117.871 115.700 0.413 0.000 2.667 112 S HA 0.481 4.951 4.470 -0.000 0.000 0.292 112 S C -2.031 172.487 174.600 -0.137 0.000 1.126 112 S CA -0.967 57.329 58.200 0.159 0.000 0.881 112 S CB 2.348 65.596 63.200 0.080 0.000 1.132 112 S HN 0.343 nan 8.310 nan 0.000 0.492 113 P HA -0.038 nan 4.420 nan 0.000 0.215 113 P C 0.156 177.360 177.300 -0.159 0.000 1.157 113 P CA 1.364 64.037 63.100 -0.713 0.000 0.868 113 P CB 0.057 31.432 31.700 -0.541 0.000 0.788 114 Y N -1.641 118.632 120.300 -0.046 0.000 2.571 114 Y HA 0.467 5.018 4.550 0.001 0.000 0.275 114 Y C 0.554 176.568 175.900 0.189 0.000 1.179 114 Y CA 0.020 58.150 58.100 0.050 0.000 1.242 114 Y CB 0.362 38.749 38.460 -0.121 0.000 1.126 114 Y HN -0.170 nan 8.280 nan 0.000 0.524 115 S N 0.082 115.995 115.700 0.355 0.000 2.548 115 S HA 0.578 5.047 4.470 -0.000 0.000 0.278 115 S C -1.812 172.935 174.600 0.245 0.000 1.150 115 S CA -0.588 57.755 58.200 0.239 0.000 0.907 115 S CB 0.594 63.866 63.200 0.120 0.000 1.108 115 S HN 0.213 nan 8.310 nan 0.000 0.459 116 Y N 0.641 120.943 120.300 0.003 0.000 2.581 116 Y HA 0.831 5.380 4.550 -0.000 0.000 0.337 116 Y C -0.754 175.141 175.900 -0.010 0.000 1.108 116 Y CA -0.788 57.304 58.100 -0.014 0.000 1.033 116 Y CB 1.036 39.452 38.460 -0.074 0.000 1.318 116 Y HN 0.612 nan 8.280 nan 0.000 0.459 117 S N 1.476 117.263 115.700 0.145 0.000 2.570 117 S HA 0.819 5.289 4.470 -0.000 0.000 0.286 117 S C -1.251 173.439 174.600 0.150 0.000 1.099 117 S CA -0.310 57.923 58.200 0.056 0.000 0.913 117 S CB 2.070 65.280 63.200 0.018 0.000 1.085 117 S HN 1.182 nan 8.310 nan 0.000 0.480 118 T N 1.419 116.038 114.554 0.108 0.000 2.912 118 T HA 0.719 5.069 4.350 -0.000 0.000 0.299 118 T C -1.251 173.473 174.700 0.040 0.000 1.052 118 T CA -0.233 61.924 62.100 0.095 0.000 0.996 118 T CB 1.673 70.627 68.868 0.144 0.000 1.070 118 T HN 0.814 nan 8.240 nan 0.000 0.465 119 T N 2.783 117.345 114.554 0.013 0.000 2.900 119 T HA 0.775 5.125 4.350 -0.000 0.000 0.295 119 T C -0.755 173.925 174.700 -0.034 0.000 1.044 119 T CA -0.669 61.427 62.100 -0.007 0.000 0.995 119 T CB 1.613 70.477 68.868 -0.008 0.000 1.072 119 T HN 0.875 nan 8.240 nan 0.000 0.473 120 A N 1.955 124.747 122.820 -0.047 0.000 2.304 120 A HA 0.727 5.047 4.320 -0.000 0.000 0.323 120 A C -0.500 177.051 177.584 -0.055 0.000 1.195 120 A CA -0.612 51.380 52.037 -0.075 0.000 0.826 120 A CB 0.655 19.586 19.000 -0.114 0.000 1.184 120 A HN 0.674 nan 8.150 nan 0.000 0.496 121 V N 3.921 123.800 119.914 -0.058 0.000 2.311 121 V HA 0.312 4.432 4.120 -0.000 0.000 0.275 121 V C -0.352 175.679 176.094 -0.104 0.000 1.022 121 V CA -0.380 61.881 62.300 -0.064 0.000 0.830 121 V CB 1.160 32.953 31.823 -0.050 0.000 1.012 121 V HN 0.610 nan 8.190 nan 0.000 0.452 122 V N 4.975 124.803 119.914 -0.143 0.000 2.347 122 V HA 0.553 4.673 4.120 -0.000 0.000 0.280 122 V C 0.396 176.355 176.094 -0.226 0.000 1.021 122 V CA -0.314 61.815 62.300 -0.285 0.000 0.847 122 V CB 1.888 33.537 31.823 -0.290 0.000 0.990 122 V HN 0.974 nan 8.190 nan 0.000 0.444 123 T N 1.227 115.638 114.554 -0.239 0.000 2.829 123 T HA 0.410 4.760 4.350 -0.000 0.000 0.280 123 T C -0.211 174.404 174.700 -0.143 0.000 0.999 123 T CA -0.830 61.181 62.100 -0.149 0.000 0.983 123 T CB 1.519 70.329 68.868 -0.098 0.000 0.968 123 T HN 0.417 nan 8.240 nan 0.000 0.446 124 N N 3.742 122.386 118.700 -0.094 0.000 2.468 124 N HA 0.226 4.966 4.740 -0.000 0.000 0.265 124 N C -1.820 173.667 175.510 -0.038 0.000 1.199 124 N CA -0.792 52.221 53.050 -0.061 0.000 0.928 124 N CB 0.426 38.888 38.487 -0.042 0.000 1.059 124 N HN 0.567 nan 8.380 nan 0.000 0.467 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 125 P CB 0.000 31.709 31.700 0.015 0.000 0.726