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 3i9a_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPTINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY 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 0.000 175.016 174.990 0.043 0.000 1.270 10 C CA 0.000 59.042 59.018 0.040 0.000 1.963 10 C CB 0.000 27.776 27.740 0.060 0.000 2.134 11 P HA 0.130 nan 4.420 nan 0.000 0.240 11 P C -0.184 177.151 177.300 0.059 0.000 1.190 11 P CA 0.525 63.693 63.100 0.114 0.000 0.781 11 P CB 0.539 32.385 31.700 0.242 0.000 0.931 12 L N 1.237 122.395 121.223 -0.109 0.000 2.476 12 L HA 0.483 4.812 4.340 -0.019 0.000 0.269 12 L C -0.832 175.970 176.870 -0.112 0.000 0.965 12 L CA -0.898 53.852 54.840 -0.149 0.000 0.845 12 L CB 1.522 43.317 42.059 -0.439 0.000 1.259 12 L HN -0.151 nan 8.230 nan 0.000 0.403 13 M N 4.199 123.746 119.600 -0.089 0.000 2.550 13 M HA 0.823 5.291 4.480 -0.019 0.000 0.292 13 M C -1.611 174.597 176.300 -0.153 0.000 1.221 13 M CA -0.986 54.214 55.300 -0.167 0.000 0.873 13 M CB 2.200 34.657 32.600 -0.239 0.000 1.727 13 M HN 0.175 nan 8.290 nan 0.000 0.459 14 V N 1.544 121.342 119.914 -0.193 0.000 2.588 14 V HA 0.621 4.729 4.120 -0.019 0.000 0.304 14 V C -0.747 175.249 176.094 -0.164 0.000 1.042 14 V CA -0.573 61.639 62.300 -0.147 0.000 0.877 14 V CB 2.042 33.792 31.823 -0.121 0.000 0.996 14 V HN 0.907 nan 8.190 nan 0.000 0.425 15 K N 3.318 123.643 120.400 -0.124 0.000 2.397 15 K HA 0.825 5.133 4.320 -0.019 0.000 0.253 15 K C -1.907 174.634 176.600 -0.099 0.000 0.932 15 K CA -0.470 55.750 56.287 -0.111 0.000 0.795 15 K CB 2.231 34.679 32.500 -0.087 0.000 1.159 15 K HN 0.489 nan 8.250 nan 0.000 0.424 16 V N 5.368 125.214 119.914 -0.114 0.000 2.638 16 V HA 0.515 4.623 4.120 -0.019 0.000 0.306 16 V C -0.686 175.323 176.094 -0.141 0.000 1.052 16 V CA -0.890 61.327 62.300 -0.137 0.000 0.885 16 V CB 1.571 33.277 31.823 -0.195 0.000 0.999 16 V HN 0.707 nan 8.190 nan 0.000 0.424 17 L N 2.864 124.017 121.223 -0.116 0.000 2.370 17 L HA 0.640 4.968 4.340 -0.019 0.000 0.266 17 L C -0.904 175.919 176.870 -0.078 0.000 1.002 17 L CA -0.594 54.195 54.840 -0.084 0.000 0.818 17 L CB 2.411 44.453 42.059 -0.028 0.000 1.325 17 L HN 0.584 nan 8.230 nan 0.000 0.418 18 D N 1.310 121.682 120.400 -0.046 0.000 2.329 18 D HA 0.349 4.977 4.640 -0.019 0.000 0.232 18 D C 0.412 176.791 176.300 0.132 0.000 1.088 18 D CA -0.285 53.743 54.000 0.047 0.000 0.835 18 D CB 2.225 43.059 40.800 0.056 0.000 1.078 18 D HN 0.617 nan 8.370 nan 0.000 0.495 19 A N 3.403 126.341 122.820 0.196 0.000 2.169 19 A HA 0.031 4.339 4.320 -0.019 0.000 0.212 19 A C 1.924 179.611 177.584 0.171 0.000 1.153 19 A CA 0.379 52.514 52.037 0.163 0.000 0.756 19 A CB 0.112 19.206 19.000 0.158 0.000 0.813 19 A HN 0.491 nan 8.150 nan 0.000 0.471 20 V N -0.201 119.858 119.914 0.242 0.000 2.446 20 V HA -0.118 3.991 4.120 -0.019 0.000 0.244 20 V C 2.398 178.584 176.094 0.153 0.000 1.039 20 V CA 1.817 64.241 62.300 0.207 0.000 1.045 20 V CB -0.572 31.427 31.823 0.293 0.000 0.681 20 V HN 0.539 nan 8.190 nan 0.000 0.459 21 R N -0.129 120.465 120.500 0.156 0.000 2.282 21 R HA 0.292 4.620 4.340 -0.019 0.000 0.195 21 R C 1.415 177.763 176.300 0.080 0.000 0.909 21 R CA 0.680 56.847 56.100 0.111 0.000 1.039 21 R CB 0.353 30.722 30.300 0.116 0.000 1.015 21 R HN 0.518 nan 8.270 nan 0.000 0.513 22 G N 1.992 110.840 108.800 0.079 0.000 2.298 22 G HA2 -0.242 3.706 3.960 -0.019 0.000 0.287 22 G HA3 -0.242 3.706 3.960 -0.019 0.000 0.287 22 G C -0.385 174.539 174.900 0.040 0.000 1.075 22 G CA 0.438 45.571 45.100 0.054 0.000 0.960 22 G HN 0.282 nan 8.290 nan 0.000 0.502 23 S N -0.130 115.592 115.700 0.038 0.000 2.595 23 S HA 0.768 5.226 4.470 -0.019 0.000 0.281 23 S C -2.771 171.826 174.600 -0.005 0.000 1.117 23 S CA -1.175 57.039 58.200 0.022 0.000 0.873 23 S CB 2.974 66.196 63.200 0.037 0.000 1.108 23 S HN 0.150 nan 8.310 nan 0.000 0.477 24 P HA 0.211 nan 4.420 nan 0.000 0.272 24 P C -0.530 176.726 177.300 -0.074 0.000 1.223 24 P CA -0.302 62.768 63.100 -0.050 0.000 0.784 24 P CB 0.147 31.826 31.700 -0.035 0.000 0.923 25 T N 0.243 114.703 114.554 -0.158 0.000 2.771 25 T HA 0.606 4.944 4.350 -0.019 0.000 0.291 25 T C 0.120 174.740 174.700 -0.133 0.000 0.954 25 T CA -0.649 61.309 62.100 -0.237 0.000 1.045 25 T CB -0.127 68.359 68.868 -0.638 0.000 0.917 25 T HN 0.138 nan 8.240 nan 0.000 0.484 26 I N 2.960 123.512 120.570 -0.029 0.000 2.392 26 I HA 0.382 4.540 4.170 -0.019 0.000 0.295 26 I C 0.665 176.786 176.117 0.008 0.000 0.985 26 I CA -0.848 60.446 61.300 -0.011 0.000 1.221 26 I CB 1.125 39.132 38.000 0.012 0.000 1.366 26 I HN 0.774 nan 8.210 nan 0.000 0.467 27 N N 3.253 121.943 118.700 -0.015 0.000 2.758 27 N HA -0.146 4.582 4.740 -0.019 0.000 0.248 27 N C -1.142 174.365 175.510 -0.005 0.000 1.076 27 N CA 0.306 53.351 53.050 -0.008 0.000 0.696 27 N CB -0.731 37.761 38.487 0.009 0.000 0.979 27 N HN 0.365 nan 8.380 nan 0.000 0.550 28 V N 0.546 120.433 119.914 -0.045 0.000 2.432 28 V HA 0.707 4.815 4.120 -0.019 0.000 0.275 28 V C 1.051 177.111 176.094 -0.056 0.000 1.043 28 V CA -0.417 61.848 62.300 -0.058 0.000 0.925 28 V CB 1.216 32.946 31.823 -0.155 0.000 0.985 28 V HN 0.444 nan 8.190 nan 0.000 0.466 29 A N 5.320 128.127 122.820 -0.021 0.000 2.440 29 A HA 0.641 4.950 4.320 -0.019 0.000 0.251 29 A C -0.378 177.189 177.584 -0.027 0.000 1.089 29 A CA -0.177 51.845 52.037 -0.024 0.000 0.779 29 A CB 0.470 19.504 19.000 0.057 0.000 1.022 29 A HN 0.742 nan 8.150 nan 0.000 0.492 30 V N 4.443 124.286 119.914 -0.119 0.000 2.623 30 V HA 0.376 4.485 4.120 -0.019 0.000 0.304 30 V C -0.643 175.302 176.094 -0.248 0.000 1.054 30 V CA -0.575 61.661 62.300 -0.106 0.000 0.882 30 V CB 1.607 33.359 31.823 -0.117 0.000 1.002 30 V HN 0.971 nan 8.190 nan 0.000 0.424 31 H N 2.838 121.842 119.070 -0.110 0.000 2.529 31 H HA 0.670 5.214 4.556 -0.020 0.000 0.348 31 H C -1.137 173.993 175.328 -0.329 0.000 1.079 31 H CA -0.530 55.375 56.048 -0.239 0.000 1.198 31 H CB 2.666 32.301 29.762 -0.211 0.000 1.521 31 H HN 0.418 nan 8.280 nan 0.000 0.514 32 V N 4.494 124.196 119.914 -0.354 0.000 2.513 32 V HA 0.373 4.481 4.120 -0.019 0.000 0.299 32 V C -0.594 175.245 176.094 -0.425 0.000 1.035 32 V CA -0.627 61.547 62.300 -0.210 0.000 0.889 32 V CB 1.148 33.007 31.823 0.059 0.000 0.988 32 V HN 0.485 nan 8.190 nan 0.000 0.440 33 F N 2.450 122.462 119.950 0.104 0.000 2.593 33 F HA 0.746 5.261 4.527 -0.020 0.000 0.320 33 F C 0.087 175.980 175.800 0.156 0.000 1.060 33 F CA -0.861 57.223 58.000 0.141 0.000 0.940 33 F CB 1.971 40.964 39.000 -0.010 0.000 1.268 33 F HN 0.295 nan 8.300 nan 0.000 0.475 34 R N 1.694 122.419 120.500 0.374 0.000 2.575 34 R HA 0.347 4.675 4.340 -0.019 0.000 0.293 34 R C -1.090 175.254 176.300 0.073 0.000 0.983 34 R CA -0.887 55.203 56.100 -0.017 0.000 0.887 34 R CB 1.721 31.803 30.300 -0.364 0.000 1.184 34 R HN 0.733 nan 8.270 nan 0.000 0.445 35 K N 2.692 123.005 120.400 -0.145 0.000 2.412 35 K HA 0.191 4.499 4.320 -0.019 0.000 0.284 35 K C -0.413 176.017 176.600 -0.284 0.000 1.046 35 K CA 0.039 56.066 56.287 -0.433 0.000 0.999 35 K CB 0.898 32.995 32.500 -0.671 0.000 0.941 35 K HN 0.639 nan 8.250 nan 0.000 0.474 36 A N 3.251 125.938 122.820 -0.222 0.000 2.246 36 A HA 0.467 4.775 4.320 -0.019 0.000 0.291 36 A C 1.087 178.579 177.584 -0.153 0.000 1.103 36 A CA 0.275 52.229 52.037 -0.139 0.000 0.844 36 A CB 0.576 19.531 19.000 -0.074 0.000 1.136 36 A HN 0.881 nan 8.150 nan 0.000 0.500 37 A N -0.243 122.514 122.820 -0.105 0.000 2.019 37 A HA -0.107 4.201 4.320 -0.019 0.000 0.219 37 A C 1.147 178.671 177.584 -0.100 0.000 1.164 37 A CA 2.061 54.040 52.037 -0.096 0.000 0.644 37 A CB -0.692 18.269 19.000 -0.064 0.000 0.805 37 A HN 0.830 nan 8.150 nan 0.000 0.449 38 D N -2.590 117.750 120.400 -0.100 0.000 2.328 38 D HA 0.168 4.796 4.640 -0.019 0.000 0.221 38 D C 0.399 176.619 176.300 -0.133 0.000 1.072 38 D CA 0.663 54.605 54.000 -0.097 0.000 0.850 38 D CB -0.013 40.745 40.800 -0.070 0.000 0.922 38 D HN 0.389 nan 8.370 nan 0.000 0.516 39 D N -1.362 118.924 120.400 -0.191 0.000 2.839 39 D HA -0.183 4.445 4.640 -0.019 0.000 0.194 39 D C -0.180 175.900 176.300 -0.366 0.000 0.988 39 D CA 1.557 55.395 54.000 -0.269 0.000 1.009 39 D CB -1.518 39.162 40.800 -0.200 0.000 1.067 39 D HN 0.434 nan 8.370 nan 0.000 0.444 40 T N -2.853 111.532 114.554 -0.283 0.000 2.847 40 T HA 0.508 4.846 4.350 -0.019 0.000 0.279 40 T C 0.197 174.702 174.700 -0.325 0.000 0.984 40 T CA -0.462 61.481 62.100 -0.262 0.000 0.988 40 T CB 0.735 69.544 68.868 -0.097 0.000 1.040 40 T HN 0.254 nan 8.240 nan 0.000 0.528 41 W N 1.021 122.281 121.300 -0.066 0.000 2.308 41 W HA 0.418 5.066 4.660 -0.019 0.000 0.311 41 W C 0.338 176.891 176.519 0.056 0.000 1.088 41 W CA -0.736 56.579 57.345 -0.049 0.000 1.309 41 W CB 0.679 30.024 29.460 -0.193 0.000 1.229 41 W HN 0.641 nan 8.180 nan 0.000 0.427 42 E N 4.632 125.057 120.200 0.376 0.000 2.197 42 E HA 0.243 4.581 4.350 -0.019 0.000 0.281 42 E C -2.211 174.666 176.600 0.462 0.000 0.995 42 E CA -2.083 54.514 56.400 0.329 0.000 0.808 42 E CB 1.157 30.980 29.700 0.205 0.000 1.093 42 E HN -0.053 nan 8.360 nan 0.000 0.394 43 P HA -0.063 nan 4.420 nan 0.000 0.264 43 P C -0.761 176.655 177.300 0.193 0.000 1.193 43 P CA 0.425 63.672 63.100 0.246 0.000 0.763 43 P CB 0.320 32.123 31.700 0.170 0.000 0.810 44 F N 3.368 123.282 119.950 -0.060 0.000 2.549 44 F HA 0.586 5.101 4.527 -0.020 0.000 0.275 44 F C 0.166 175.935 175.800 -0.053 0.000 0.990 44 F CA 0.560 58.565 58.000 0.008 0.000 1.274 44 F CB 0.418 39.490 39.000 0.120 0.000 1.064 44 F HN 0.383 nan 8.300 nan 0.000 0.715 45 A N -0.346 122.410 122.820 -0.107 0.000 2.597 45 A HA 0.638 4.946 4.320 -0.019 0.000 0.292 45 A C -1.159 176.297 177.584 -0.212 0.000 1.057 45 A CA 0.053 51.969 52.037 -0.202 0.000 0.674 45 A CB 0.588 19.460 19.000 -0.212 0.000 1.278 45 A HN 0.508 nan 8.150 nan 0.000 0.416 46 S N -0.594 114.966 115.700 -0.234 0.000 2.596 46 S HA 0.983 5.441 4.470 -0.019 0.000 0.270 46 S C -0.209 174.233 174.600 -0.263 0.000 1.155 46 S CA 0.026 58.026 58.200 -0.333 0.000 0.827 46 S CB 1.295 64.180 63.200 -0.525 0.000 1.130 46 S HN 2.692 nan 8.310 nan 0.000 0.467 47 G N 0.310 108.940 108.800 -0.283 0.000 2.428 47 G HA2 0.590 4.538 3.960 -0.019 0.000 0.304 47 G HA3 0.590 4.538 3.960 -0.019 0.000 0.304 47 G C -2.193 172.607 174.900 -0.168 0.000 1.303 47 G CA -0.617 44.371 45.100 -0.187 0.000 0.825 47 G HN 0.962 nan 8.290 nan 0.000 0.484 48 K N -0.462 119.870 120.400 -0.113 0.000 2.435 48 K HA 0.696 5.005 4.320 -0.019 0.000 0.251 48 K C 0.055 176.609 176.600 -0.076 0.000 0.954 48 K CA -0.358 55.875 56.287 -0.090 0.000 0.820 48 K CB 1.161 33.623 32.500 -0.064 0.000 1.292 48 K HN 1.084 nan 8.250 nan 0.000 0.436 49 T N -0.439 114.067 114.554 -0.079 0.000 2.926 49 T HA 0.201 4.540 4.350 -0.019 0.000 0.307 49 T C 0.762 175.433 174.700 -0.048 0.000 1.059 49 T CA -0.197 61.858 62.100 -0.076 0.000 1.122 49 T CB 0.282 69.090 68.868 -0.100 0.000 0.972 49 T HN 0.695 nan 8.240 nan 0.000 0.545 50 S N 1.138 116.819 115.700 -0.032 0.000 2.646 50 S HA 0.217 4.675 4.470 -0.019 0.000 0.273 50 S C 1.269 175.860 174.600 -0.015 0.000 1.168 50 S CA -0.402 57.790 58.200 -0.013 0.000 1.013 50 S CB 0.575 63.782 63.200 0.012 0.000 1.098 50 S HN 0.918 nan 8.310 nan 0.000 0.544 51 E N 0.272 120.468 120.200 -0.006 0.000 2.160 51 E HA -0.168 4.170 4.350 -0.019 0.000 0.195 51 E C 1.645 178.241 176.600 -0.007 0.000 0.991 51 E CA 1.465 57.861 56.400 -0.006 0.000 0.810 51 E CB -0.311 29.388 29.700 -0.002 0.000 0.742 51 E HN 0.762 nan 8.360 nan 0.000 0.466 52 S N -1.298 114.401 115.700 -0.002 0.000 2.593 52 S HA 0.202 4.661 4.470 -0.019 0.000 0.217 52 S C 1.417 176.006 174.600 -0.018 0.000 0.966 52 S CA 0.370 58.570 58.200 -0.001 0.000 0.914 52 S CB 0.496 63.707 63.200 0.018 0.000 0.776 52 S HN 0.469 nan 8.310 nan 0.000 0.523 53 G N 0.591 109.369 108.800 -0.036 0.000 2.148 53 G HA2 -0.232 3.716 3.960 -0.019 0.000 0.254 53 G HA3 -0.232 3.716 3.960 -0.019 0.000 0.254 53 G C -0.315 174.535 174.900 -0.083 0.000 0.981 53 G CA 0.225 45.282 45.100 -0.071 0.000 0.670 53 G HN 0.623 nan 8.290 nan 0.000 0.528 54 E N -0.953 119.209 120.200 -0.063 0.000 2.207 54 E HA 0.696 5.034 4.350 -0.019 0.000 0.270 54 E C -0.816 175.702 176.600 -0.138 0.000 0.927 54 E CA -1.083 55.244 56.400 -0.121 0.000 0.799 54 E CB 2.248 31.903 29.700 -0.076 0.000 1.172 54 E HN 0.205 nan 8.360 nan 0.000 0.404 55 L N 3.018 124.088 121.223 -0.256 0.000 2.372 55 L HA 0.318 4.646 4.340 -0.019 0.000 0.273 55 L C -1.274 175.411 176.870 -0.309 0.000 0.989 55 L CA -0.283 54.438 54.840 -0.198 0.000 0.841 55 L CB 0.732 42.702 42.059 -0.150 0.000 1.225 55 L HN 0.564 nan 8.230 nan 0.000 0.414 56 H N 3.200 122.232 119.070 -0.063 0.000 2.676 56 H HA 0.569 5.114 4.556 -0.019 0.000 0.352 56 H C 0.671 175.957 175.328 -0.070 0.000 1.193 56 H CA -0.127 55.885 56.048 -0.061 0.000 1.243 56 H CB 1.949 31.682 29.762 -0.049 0.000 1.751 56 H HN 0.796 nan 8.280 nan 0.000 0.567 57 G N 0.854 109.693 108.800 0.065 0.000 2.147 57 G HA2 -0.260 3.689 3.960 -0.019 0.000 0.244 57 G HA3 -0.260 3.689 3.960 -0.019 0.000 0.244 57 G C 1.004 175.870 174.900 -0.056 0.000 1.005 57 G CA 0.550 45.649 45.100 -0.002 0.000 0.713 57 G HN 0.527 nan 8.290 nan 0.000 0.515 58 L N -1.035 120.138 121.223 -0.082 0.000 2.093 58 L HA 0.206 4.535 4.340 -0.019 0.000 0.208 58 L C 1.724 178.504 176.870 -0.149 0.000 1.085 58 L CA 1.929 56.697 54.840 -0.120 0.000 0.755 58 L CB -0.059 41.928 42.059 -0.121 0.000 0.904 58 L HN 0.472 nan 8.230 nan 0.000 0.435 59 T N -2.317 112.162 114.554 -0.126 0.000 2.671 59 T HA 0.439 4.777 4.350 -0.019 0.000 0.300 59 T C -0.935 173.743 174.700 -0.037 0.000 1.238 59 T CA -0.152 61.885 62.100 -0.105 0.000 1.020 59 T CB 1.647 70.494 68.868 -0.035 0.000 1.503 59 T HN 0.154 nan 8.240 nan 0.000 0.497 60 T N -0.989 113.586 114.554 0.034 0.000 2.916 60 T HA 0.553 4.891 4.350 -0.019 0.000 0.292 60 T C 0.853 175.646 174.700 0.156 0.000 1.064 60 T CA -0.620 61.521 62.100 0.069 0.000 1.011 60 T CB 1.641 70.539 68.868 0.050 0.000 1.152 60 T HN 0.633 nan 8.240 nan 0.000 0.510 61 E N 0.257 120.542 120.200 0.141 0.000 2.097 61 E HA -0.211 4.127 4.350 -0.019 0.000 0.196 61 E C 1.781 178.486 176.600 0.175 0.000 1.000 61 E CA 1.600 58.103 56.400 0.172 0.000 0.804 61 E CB 0.019 29.788 29.700 0.115 0.000 0.740 61 E HN 0.846 nan 8.360 nan 0.000 0.454 62 E N 0.419 120.701 120.200 0.136 0.000 2.158 62 E HA -0.155 4.183 4.350 -0.019 0.000 0.191 62 E C 1.942 178.638 176.600 0.159 0.000 0.982 62 E CA 0.519 56.992 56.400 0.122 0.000 0.823 62 E CB 0.203 29.953 29.700 0.084 0.000 0.766 62 E HN 0.183 nan 8.360 nan 0.000 0.468 63 E N -0.494 119.825 120.200 0.199 0.000 2.158 63 E HA -0.116 4.222 4.350 -0.019 0.000 0.191 63 E C 0.040 176.919 176.600 0.465 0.000 0.982 63 E CA 0.104 56.666 56.400 0.270 0.000 0.823 63 E CB 0.093 29.909 29.700 0.193 0.000 0.766 63 E HN 0.115 nan 8.360 nan 0.000 0.468 64 F N 3.271 123.370 119.950 0.249 0.000 2.661 64 F HA 0.131 4.646 4.527 -0.020 0.000 0.356 64 F C 0.105 175.994 175.800 0.148 0.000 1.244 64 F CA -1.119 57.006 58.000 0.208 0.000 1.290 64 F CB -0.543 38.528 39.000 0.118 0.000 1.677 64 F HN -0.221 nan 8.300 nan 0.000 0.649 65 V N 0.972 120.972 119.914 0.143 0.000 3.441 65 V HA 0.377 4.485 4.120 -0.019 0.000 0.300 65 V C 0.251 176.302 176.094 -0.073 0.000 1.062 65 V CA -1.037 61.277 62.300 0.023 0.000 1.064 65 V CB 0.701 32.567 31.823 0.073 0.000 1.197 65 V HN 0.497 nan 8.190 nan 0.000 0.451 66 E N 0.950 121.113 120.200 -0.062 0.000 2.415 66 E HA 0.533 4.871 4.350 -0.019 0.000 0.263 66 E C 0.016 176.573 176.600 -0.073 0.000 0.995 66 E CA 0.916 57.275 56.400 -0.067 0.000 0.915 66 E CB 0.163 29.837 29.700 -0.044 0.000 0.951 66 E HN 1.433 nan 8.360 nan 0.000 0.449 67 G N 2.823 111.570 108.800 -0.088 0.000 2.342 67 G HA2 0.303 4.251 3.960 -0.019 0.000 0.297 67 G HA3 0.303 4.251 3.960 -0.019 0.000 0.297 67 G C -1.228 173.507 174.900 -0.274 0.000 1.313 67 G CA -0.834 44.121 45.100 -0.241 0.000 0.830 67 G HN 0.533 nan 8.290 nan 0.000 0.506 68 I N 0.782 121.131 120.570 -0.367 0.000 2.331 68 I HA 0.449 4.607 4.170 -0.019 0.000 0.292 68 I C -0.892 175.007 176.117 -0.363 0.000 0.998 68 I CA -0.549 60.599 61.300 -0.254 0.000 1.267 68 I CB 1.098 39.021 38.000 -0.128 0.000 1.386 68 I HN 0.364 nan 8.210 nan 0.000 0.476 69 Y N 4.851 124.946 120.300 -0.343 0.000 2.485 69 Y HA 0.504 5.042 4.550 -0.020 0.000 0.345 69 Y C -0.059 175.624 175.900 -0.363 0.000 0.998 69 Y CA -0.860 57.013 58.100 -0.379 0.000 1.059 69 Y CB 1.977 40.029 38.460 -0.681 0.000 1.234 69 Y HN 0.397 nan 8.280 nan 0.000 0.461 70 K N 1.782 122.118 120.400 -0.106 0.000 2.426 70 K HA 0.721 5.030 4.320 -0.019 0.000 0.254 70 K C -2.099 174.512 176.600 0.018 0.000 0.936 70 K CA -0.593 55.574 56.287 -0.200 0.000 0.801 70 K CB 1.356 33.377 32.500 -0.798 0.000 1.139 70 K HN 0.524 nan 8.250 nan 0.000 0.424 71 V N 4.051 124.011 119.914 0.076 0.000 2.357 71 V HA 0.279 4.388 4.120 -0.019 0.000 0.284 71 V C -0.562 175.546 176.094 0.022 0.000 1.018 71 V CA -0.674 61.675 62.300 0.082 0.000 0.841 71 V CB 1.269 33.170 31.823 0.129 0.000 0.991 71 V HN 0.816 nan 8.190 nan 0.000 0.437 72 E N 5.080 125.297 120.200 0.028 0.000 2.129 72 E HA 0.548 4.887 4.350 -0.019 0.000 0.268 72 E C -1.216 175.382 176.600 -0.003 0.000 0.900 72 E CA -0.577 55.800 56.400 -0.038 0.000 0.755 72 E CB 1.311 30.983 29.700 -0.047 0.000 1.117 72 E HN 0.640 nan 8.360 nan 0.000 0.410 73 I N 3.505 124.052 120.570 -0.038 0.000 2.339 73 I HA 0.113 4.271 4.170 -0.019 0.000 0.290 73 I C -0.006 176.114 176.117 0.005 0.000 0.994 73 I CA -0.679 60.603 61.300 -0.031 0.000 1.191 73 I CB 1.338 39.288 38.000 -0.085 0.000 1.343 73 I HN 0.440 nan 8.210 nan 0.000 0.458 74 D N 4.765 125.185 120.400 0.034 0.000 2.608 74 D HA 0.005 4.633 4.640 -0.019 0.000 0.224 74 D C 1.479 177.813 176.300 0.057 0.000 1.123 74 D CA -0.057 53.984 54.000 0.068 0.000 1.030 74 D CB 0.499 41.350 40.800 0.084 0.000 1.093 74 D HN 0.677 nan 8.370 nan 0.000 0.497 75 T N -0.402 114.189 114.554 0.062 0.000 2.951 75 T HA -0.142 4.196 4.350 -0.019 0.000 0.268 75 T C 1.775 176.606 174.700 0.219 0.000 1.073 75 T CA 0.731 62.883 62.100 0.086 0.000 1.134 75 T CB 0.012 68.941 68.868 0.103 0.000 0.884 75 T HN 0.262 nan 8.240 nan 0.000 0.479 76 K N 1.041 121.563 120.400 0.203 0.000 2.057 76 K HA -0.042 4.266 4.320 -0.019 0.000 0.206 76 K C 2.526 179.234 176.600 0.179 0.000 1.050 76 K CA 1.356 57.774 56.287 0.218 0.000 0.935 76 K CB -0.304 32.271 32.500 0.125 0.000 0.715 76 K HN 0.316 nan 8.250 nan 0.000 0.439 77 S N 0.079 115.854 115.700 0.124 0.000 2.382 77 S HA -0.168 4.290 4.470 -0.019 0.000 0.228 77 S C 1.529 176.173 174.600 0.074 0.000 1.027 77 S CA 1.183 59.436 58.200 0.088 0.000 0.991 77 S CB -0.440 62.802 63.200 0.070 0.000 0.823 77 S HN 0.432 nan 8.310 nan 0.000 0.469 78 Y N 0.854 121.113 120.300 -0.068 0.000 2.097 78 Y HA -0.215 4.323 4.550 -0.020 0.000 0.282 78 Y C 1.860 177.658 175.900 -0.171 0.000 1.152 78 Y CA 1.464 59.447 58.100 -0.196 0.000 1.136 78 Y CB -0.578 37.654 38.460 -0.381 0.000 0.975 78 Y HN 0.288 nan 8.280 nan 0.000 0.498 79 W N 0.787 122.089 121.300 0.003 0.000 2.381 79 W HA -0.142 4.512 4.660 -0.011 0.000 0.301 79 W C 2.343 178.812 176.519 -0.083 0.000 1.205 79 W CA 0.865 58.169 57.345 -0.068 0.000 1.285 79 W CB -0.155 29.348 29.460 0.071 0.000 1.133 79 W HN -0.171 nan 8.180 nan 0.000 0.521 80 K N 0.291 120.791 120.400 0.166 0.000 2.097 80 K HA -0.106 4.203 4.320 -0.019 0.000 0.206 80 K C 2.045 178.660 176.600 0.025 0.000 1.049 80 K CA 1.421 57.761 56.287 0.090 0.000 0.933 80 K CB -0.922 31.622 32.500 0.074 0.000 0.717 80 K HN 0.179 nan 8.250 nan 0.000 0.442 81 A N 0.757 123.558 122.820 -0.032 0.000 2.121 81 A HA -0.046 4.263 4.320 -0.019 0.000 0.218 81 A C 1.895 179.429 177.584 -0.082 0.000 1.154 81 A CA 0.893 52.891 52.037 -0.065 0.000 0.679 81 A CB -0.310 18.633 19.000 -0.094 0.000 0.795 81 A HN 0.194 nan 8.150 nan 0.000 0.458 82 L N -1.550 119.617 121.223 -0.094 0.000 2.628 82 L HA 0.271 4.599 4.340 -0.019 0.000 0.229 82 L C 1.544 178.431 176.870 0.028 0.000 1.137 82 L CA 0.486 55.295 54.840 -0.052 0.000 0.909 82 L CB 0.094 42.102 42.059 -0.085 0.000 1.137 82 L HN 0.520 nan 8.230 nan 0.000 0.470 83 G N 1.624 110.446 108.800 0.037 0.000 2.157 83 G HA2 -0.291 3.658 3.960 -0.019 0.000 0.248 83 G HA3 -0.291 3.658 3.960 -0.019 0.000 0.248 83 G C 0.076 175.018 174.900 0.069 0.000 0.979 83 G CA 0.340 45.468 45.100 0.047 0.000 0.650 83 G HN 0.365 nan 8.290 nan 0.000 0.529 84 I N -1.216 119.421 120.570 0.110 0.000 2.474 84 I HA 0.852 5.010 4.170 -0.019 0.000 0.294 84 I C -0.084 176.096 176.117 0.106 0.000 1.005 84 I CA -1.196 60.166 61.300 0.103 0.000 1.113 84 I CB 2.304 40.361 38.000 0.094 0.000 1.289 84 I HN -0.052 nan 8.210 nan 0.000 0.436 85 S N 8.167 123.907 115.700 0.066 0.000 2.464 85 S HA 0.463 4.921 4.470 -0.019 0.000 0.313 85 S C -2.282 172.319 174.600 0.002 0.000 1.078 85 S CA -0.919 57.310 58.200 0.048 0.000 1.096 85 S CB -0.087 63.139 63.200 0.043 0.000 1.032 85 S HN 0.637 nan 8.310 nan 0.000 0.498 86 P HA 0.262 nan 4.420 nan 0.000 0.279 86 P C 0.635 177.750 177.300 -0.308 0.000 1.276 86 P CA -0.761 62.214 63.100 -0.208 0.000 0.801 86 P CB 0.704 32.326 31.700 -0.130 0.000 1.127 87 F N 0.664 120.164 119.950 -0.751 0.000 2.098 87 F HA -0.043 4.472 4.527 -0.021 0.000 0.294 87 F C 0.976 176.513 175.800 -0.437 0.000 1.107 87 F CA 1.224 58.758 58.000 -0.778 0.000 1.234 87 F CB -0.805 37.527 39.000 -1.113 0.000 1.002 87 F HN 0.288 nan 8.300 nan 0.000 0.472 88 H N 0.540 119.515 119.070 -0.157 0.000 2.562 88 H HA 0.153 4.698 4.556 -0.018 0.000 0.352 88 H C 1.231 176.448 175.328 -0.185 0.000 1.125 88 H CA -0.088 55.857 56.048 -0.171 0.000 1.379 88 H CB 0.706 30.530 29.762 0.103 0.000 1.464 88 H HN 0.091 nan 8.280 nan 0.000 0.563 89 E N 1.606 121.702 120.200 -0.174 0.000 2.152 89 E HA -0.058 4.281 4.350 -0.019 0.000 0.192 89 E C 0.372 176.947 176.600 -0.042 0.000 0.983 89 E CA 1.002 57.310 56.400 -0.154 0.000 0.818 89 E CB 0.185 29.742 29.700 -0.239 0.000 0.758 89 E HN 0.798 nan 8.360 nan 0.000 0.467 90 H N -3.296 115.795 119.070 0.036 0.000 2.887 90 H HA 0.631 5.176 4.556 -0.018 0.000 0.290 90 H C -1.515 173.713 175.328 -0.166 0.000 1.429 90 H CA -0.902 55.126 56.048 -0.034 0.000 1.137 90 H CB 0.958 30.701 29.762 -0.033 0.000 1.824 90 H HN -0.081 nan 8.280 nan 0.000 0.520 91 A N 1.148 123.955 122.820 -0.021 0.000 2.330 91 A HA 0.384 4.692 4.320 -0.019 0.000 0.313 91 A C -0.439 177.107 177.584 -0.063 0.000 1.124 91 A CA -0.618 51.225 52.037 -0.325 0.000 0.774 91 A CB 1.527 20.058 19.000 -0.783 0.000 1.198 91 A HN 0.644 nan 8.150 nan 0.000 0.465 92 E N 2.259 122.492 120.200 0.054 0.000 2.195 92 E HA 0.628 4.967 4.350 -0.019 0.000 0.271 92 E C -1.711 174.934 176.600 0.074 0.000 0.923 92 E CA -0.492 55.913 56.400 0.009 0.000 0.790 92 E CB 1.786 31.491 29.700 0.008 0.000 1.155 92 E HN 0.373 nan 8.360 nan 0.000 0.402 93 V N 4.225 124.184 119.914 0.074 0.000 2.525 93 V HA 0.332 4.440 4.120 -0.019 0.000 0.299 93 V C -0.657 175.578 176.094 0.235 0.000 1.034 93 V CA -0.812 61.581 62.300 0.156 0.000 0.863 93 V CB 1.726 33.632 31.823 0.139 0.000 0.999 93 V HN 0.503 nan 8.190 nan 0.000 0.423 94 V N 6.369 126.435 119.914 0.253 0.000 2.487 94 V HA 0.753 4.861 4.120 -0.019 0.000 0.298 94 V C -0.680 175.625 176.094 0.351 0.000 1.028 94 V CA -0.543 61.898 62.300 0.235 0.000 0.860 94 V CB 1.397 33.312 31.823 0.154 0.000 0.991 94 V HN 0.841 nan 8.190 nan 0.000 0.427 95 F N 0.982 120.998 119.950 0.111 0.000 2.665 95 F HA 0.706 5.221 4.527 -0.020 0.000 0.308 95 F C -0.402 175.453 175.800 0.091 0.000 1.112 95 F CA -0.881 57.170 58.000 0.085 0.000 0.972 95 F CB 1.133 40.163 39.000 0.049 0.000 1.295 95 F HN 0.252 nan 8.300 nan 0.000 0.440 96 T N 2.534 117.182 114.554 0.158 0.000 2.832 96 T HA 0.677 5.015 4.350 -0.019 0.000 0.296 96 T C -0.066 174.715 174.700 0.135 0.000 0.968 96 T CA 0.144 62.284 62.100 0.067 0.000 1.107 96 T CB 0.869 69.776 68.868 0.065 0.000 0.916 96 T HN 0.929 nan 8.240 nan 0.000 0.517 97 A N 3.552 126.381 122.820 0.015 0.000 2.355 97 A HA 0.683 4.992 4.320 -0.019 0.000 0.324 97 A C 0.578 178.126 177.584 -0.061 0.000 1.117 97 A CA -0.875 51.115 52.037 -0.079 0.000 0.785 97 A CB 0.510 19.231 19.000 -0.464 0.000 1.254 97 A HN 0.837 nan 8.150 nan 0.000 0.453 98 N N 0.824 119.568 118.700 0.074 0.000 2.741 98 N HA -0.162 4.567 4.740 -0.019 0.000 0.250 98 N C 0.220 175.748 175.510 0.029 0.000 1.115 98 N CA 1.228 54.301 53.050 0.039 0.000 0.724 98 N CB -0.896 37.525 38.487 -0.109 0.000 1.090 98 N HN 0.926 nan 8.380 nan 0.000 0.558 99 D N -1.090 119.343 120.400 0.055 0.000 2.363 99 D HA 0.007 4.635 4.640 -0.019 0.000 0.220 99 D C 0.298 176.619 176.300 0.034 0.000 0.994 99 D CA 0.466 54.487 54.000 0.036 0.000 0.890 99 D CB 0.044 40.871 40.800 0.044 0.000 0.906 99 D HN 0.148 nan 8.370 nan 0.000 0.530 100 S N -0.282 115.444 115.700 0.043 0.000 2.941 100 S HA 0.539 4.998 4.470 -0.019 0.000 0.251 100 S C 0.446 175.062 174.600 0.027 0.000 1.029 100 S CA -0.153 58.066 58.200 0.031 0.000 1.062 100 S CB 1.280 64.499 63.200 0.033 0.000 0.977 100 S HN 0.721 nan 8.310 nan 0.000 0.552 101 G N 2.795 111.612 108.800 0.028 0.000 2.541 101 G HA2 -0.048 3.901 3.960 -0.019 0.000 0.686 101 G HA3 -0.048 3.901 3.960 -0.019 0.000 0.686 101 G C -3.547 171.375 174.900 0.037 0.000 1.286 101 G CA -1.276 43.840 45.100 0.026 0.000 0.894 101 G HN 0.043 nan 8.290 nan 0.000 0.575 102 P HA 0.497 nan 4.420 nan 0.000 0.271 102 P C -0.114 177.216 177.300 0.050 0.000 1.220 102 P CA 0.256 63.393 63.100 0.062 0.000 0.768 102 P CB 0.978 32.719 31.700 0.068 0.000 0.848 103 R N 1.873 122.415 120.500 0.069 0.000 2.855 103 R HA 0.568 4.897 4.340 -0.019 0.000 0.266 103 R C -0.007 176.244 176.300 -0.081 0.000 1.034 103 R CA -0.796 55.250 56.100 -0.090 0.000 0.944 103 R CB 1.715 31.832 30.300 -0.304 0.000 1.219 103 R HN 0.336 nan 8.270 nan 0.000 0.474 104 R N 0.799 121.176 120.500 -0.206 0.000 2.393 104 R HA 0.409 4.737 4.340 -0.019 0.000 0.310 104 R C -1.082 175.043 176.300 -0.292 0.000 0.968 104 R CA -0.498 55.544 56.100 -0.097 0.000 0.867 104 R CB 1.156 31.434 30.300 -0.035 0.000 1.124 104 R HN 0.480 nan 8.270 nan 0.000 0.450 105 Y N 0.515 120.850 120.300 0.059 0.000 2.341 105 Y HA 0.292 4.830 4.550 -0.020 0.000 0.338 105 Y C 0.148 176.013 175.900 -0.059 0.000 0.965 105 Y CA -0.673 57.425 58.100 -0.003 0.000 1.108 105 Y CB 2.379 40.858 38.460 0.031 0.000 1.180 105 Y HN 0.412 nan 8.280 nan 0.000 0.458 106 T N 5.344 119.918 114.554 0.033 0.000 2.770 106 T HA 0.462 4.800 4.350 -0.019 0.000 0.283 106 T C -0.400 174.273 174.700 -0.045 0.000 0.988 106 T CA -0.527 61.561 62.100 -0.020 0.000 0.957 106 T CB 0.348 69.196 68.868 -0.034 0.000 0.930 106 T HN 0.269 nan 8.240 nan 0.000 0.443 107 I N 3.513 124.042 120.570 -0.069 0.000 2.306 107 I HA 0.489 4.647 4.170 -0.019 0.000 0.288 107 I C 0.542 176.619 176.117 -0.067 0.000 1.036 107 I CA -0.961 60.287 61.300 -0.087 0.000 1.221 107 I CB 0.256 38.197 38.000 -0.098 0.000 1.385 107 I HN 0.630 nan 8.210 nan 0.000 0.472 108 A N 5.648 128.438 122.820 -0.050 0.000 2.312 108 A HA 0.896 5.205 4.320 -0.019 0.000 0.326 108 A C -0.139 177.433 177.584 -0.020 0.000 1.172 108 A CA -0.455 51.559 52.037 -0.039 0.000 0.821 108 A CB 1.150 20.134 19.000 -0.028 0.000 1.166 108 A HN 0.806 nan 8.150 nan 0.000 0.493 109 A N 1.541 124.345 122.820 -0.026 0.000 2.393 109 A HA 0.664 4.972 4.320 -0.019 0.000 0.306 109 A C -1.252 176.336 177.584 0.007 0.000 1.050 109 A CA -0.422 51.616 52.037 0.001 0.000 0.724 109 A CB 1.147 20.126 19.000 -0.036 0.000 1.248 109 A HN 1.461 nan 8.150 nan 0.000 0.424 110 L N 3.167 124.428 121.223 0.063 0.000 2.305 110 L HA 0.682 5.010 4.340 -0.019 0.000 0.284 110 L C -1.263 175.697 176.870 0.149 0.000 1.013 110 L CA -0.241 54.645 54.840 0.077 0.000 0.819 110 L CB 1.013 43.117 42.059 0.074 0.000 1.227 110 L HN 0.615 nan 8.230 nan 0.000 0.417 111 L N 4.501 125.823 121.223 0.166 0.000 2.307 111 L HA 0.688 5.016 4.340 -0.019 0.000 0.284 111 L C -0.140 177.041 176.870 0.517 0.000 1.023 111 L CA -0.363 54.676 54.840 0.330 0.000 0.810 111 L CB 1.670 43.879 42.059 0.250 0.000 1.231 111 L HN 0.618 nan 8.230 nan 0.000 0.423 112 S N 2.111 118.105 115.700 0.490 0.000 2.632 112 S HA 0.459 4.917 4.470 -0.019 0.000 0.289 112 S C -2.058 172.530 174.600 -0.020 0.000 1.115 112 S CA -1.016 57.367 58.200 0.305 0.000 0.889 112 S CB 2.384 65.688 63.200 0.173 0.000 1.116 112 S HN 0.358 nan 8.310 nan 0.000 0.486 113 P HA -0.050 nan 4.420 nan 0.000 0.218 113 P C 0.026 177.258 177.300 -0.113 0.000 1.148 113 P CA 1.356 64.049 63.100 -0.678 0.000 0.822 113 P CB 0.059 31.455 31.700 -0.506 0.000 0.784 114 Y N -1.982 118.273 120.300 -0.074 0.000 2.660 114 Y HA 0.471 5.017 4.550 -0.007 0.000 0.254 114 Y C 0.590 176.553 175.900 0.104 0.000 1.176 114 Y CA -0.147 57.955 58.100 0.003 0.000 1.195 114 Y CB 0.559 38.949 38.460 -0.118 0.000 1.190 114 Y HN -0.189 nan 8.280 nan 0.000 0.535 115 S N 0.091 115.982 115.700 0.318 0.000 2.537 115 S HA 0.628 5.086 4.470 -0.019 0.000 0.271 115 S C -1.886 172.871 174.600 0.261 0.000 1.148 115 S CA -0.520 57.831 58.200 0.252 0.000 0.868 115 S CB 0.731 64.000 63.200 0.114 0.000 1.115 115 S HN 0.187 nan 8.310 nan 0.000 0.461 116 Y N 0.025 120.347 120.300 0.037 0.000 2.534 116 Y HA 0.843 5.381 4.550 -0.020 0.000 0.345 116 Y C -0.839 175.064 175.900 0.006 0.000 1.031 116 Y CA -0.894 57.209 58.100 0.005 0.000 1.022 116 Y CB 1.161 39.581 38.460 -0.066 0.000 1.292 116 Y HN 0.431 nan 8.280 nan 0.000 0.459 117 S N 1.646 117.433 115.700 0.144 0.000 2.501 117 S HA 0.688 5.146 4.470 -0.019 0.000 0.301 117 S C -0.831 173.860 174.600 0.152 0.000 1.096 117 S CA -0.806 57.445 58.200 0.085 0.000 1.063 117 S CB 1.810 65.037 63.200 0.046 0.000 1.042 117 S HN 0.810 nan 8.310 nan 0.000 0.494 118 T N 1.800 116.428 114.554 0.124 0.000 2.876 118 T HA 0.693 5.031 4.350 -0.019 0.000 0.289 118 T C -1.145 173.582 174.700 0.045 0.000 1.014 118 T CA -0.280 61.878 62.100 0.097 0.000 0.986 118 T CB 1.177 70.124 68.868 0.133 0.000 1.021 118 T HN 0.565 nan 8.240 nan 0.000 0.458 119 T N 2.852 117.415 114.554 0.016 0.000 2.912 119 T HA 0.750 5.089 4.350 -0.019 0.000 0.299 119 T C -0.936 173.748 174.700 -0.028 0.000 1.052 119 T CA -0.640 61.459 62.100 -0.002 0.000 0.996 119 T CB 1.596 70.464 68.868 0.000 0.000 1.070 119 T HN 0.834 nan 8.240 nan 0.000 0.465 120 A N 2.233 125.032 122.820 -0.036 0.000 2.318 120 A HA 0.762 5.071 4.320 -0.019 0.000 0.324 120 A C -0.530 177.035 177.584 -0.033 0.000 1.170 120 A CA -0.619 51.385 52.037 -0.055 0.000 0.810 120 A CB 0.706 19.656 19.000 -0.084 0.000 1.198 120 A HN 0.678 nan 8.150 nan 0.000 0.484 121 V N 3.396 123.288 119.914 -0.036 0.000 2.347 121 V HA 0.439 4.547 4.120 -0.019 0.000 0.280 121 V C -0.375 175.674 176.094 -0.076 0.000 1.021 121 V CA -0.446 61.829 62.300 -0.043 0.000 0.847 121 V CB 1.232 33.033 31.823 -0.037 0.000 0.990 121 V HN 0.611 nan 8.190 nan 0.000 0.444 122 V N 4.553 124.404 119.914 -0.104 0.000 2.444 122 V HA 0.691 4.800 4.120 -0.019 0.000 0.294 122 V C 0.222 176.209 176.094 -0.179 0.000 1.022 122 V CA -0.330 61.836 62.300 -0.222 0.000 0.850 122 V CB 1.945 33.635 31.823 -0.222 0.000 0.992 122 V HN 1.015 nan 8.190 nan 0.000 0.426 123 T N 0.942 115.374 114.554 -0.202 0.000 2.916 123 T HA 0.563 4.901 4.350 -0.019 0.000 0.292 123 T C -0.742 173.885 174.700 -0.121 0.000 1.055 123 T CA -0.949 61.077 62.100 -0.124 0.000 1.009 123 T CB 2.051 70.871 68.868 -0.081 0.000 1.118 123 T HN 0.699 nan 8.240 nan 0.000 0.497 124 N N 1.847 120.502 118.700 -0.074 0.000 2.518 124 N HA 0.454 5.182 4.740 -0.019 0.000 0.254 124 N C -2.669 172.823 175.510 -0.029 0.000 0.979 124 N CA -1.189 51.830 53.050 -0.052 0.000 0.930 124 N CB 1.230 39.693 38.487 -0.039 0.000 1.152 124 N HN 0.541 nan 8.380 nan 0.000 0.505 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 125 P CB 0.000 31.700 31.700 0.000 0.000 0.726