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 3grg_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPMHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE MLSPYSYSTT 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 0.000 174.986 174.990 -0.006 0.000 1.270 10 C CA 0.000 59.021 59.018 0.004 0.000 1.963 10 C CB 0.000 27.732 27.740 -0.013 0.000 2.134 11 P HA 0.023 nan 4.420 nan 0.000 0.222 11 P C -0.137 177.064 177.300 -0.165 0.000 1.147 11 P CA 0.777 63.897 63.100 0.032 0.000 0.790 11 P CB 0.292 32.062 31.700 0.116 0.000 0.780 12 L N -1.124 119.913 121.223 -0.309 0.000 2.516 12 L HA 0.586 4.927 4.340 0.001 0.000 0.267 12 L C -1.282 175.445 176.870 -0.239 0.000 0.957 12 L CA -0.738 53.875 54.840 -0.378 0.000 0.860 12 L CB 1.793 43.416 42.059 -0.728 0.000 1.265 12 L HN -0.238 nan 8.230 nan 0.000 0.403 13 M N 4.927 124.404 119.600 -0.204 0.000 2.572 13 M HA 0.719 5.199 4.480 0.001 0.000 0.299 13 M C -1.964 174.211 176.300 -0.208 0.000 1.205 13 M CA -0.647 54.508 55.300 -0.242 0.000 0.876 13 M CB 2.407 34.842 32.600 -0.275 0.000 1.728 13 M HN 0.372 nan 8.290 nan 0.000 0.458 14 V N 3.540 123.323 119.914 -0.217 0.000 2.577 14 V HA 0.527 4.648 4.120 0.001 0.000 0.303 14 V C -0.837 175.160 176.094 -0.161 0.000 1.042 14 V CA -0.836 61.370 62.300 -0.157 0.000 0.872 14 V CB 2.187 33.936 31.823 -0.125 0.000 0.998 14 V HN 0.842 nan 8.190 nan 0.000 0.423 15 K N 3.547 123.875 120.400 -0.119 0.000 2.426 15 K HA 0.825 5.146 4.320 0.001 0.000 0.254 15 K C -1.790 174.768 176.600 -0.070 0.000 0.936 15 K CA -0.474 55.756 56.287 -0.094 0.000 0.801 15 K CB 2.167 34.623 32.500 -0.074 0.000 1.139 15 K HN 0.485 nan 8.250 nan 0.000 0.424 16 V N 5.673 125.542 119.914 -0.074 0.000 2.531 16 V HA 0.453 4.574 4.120 0.001 0.000 0.301 16 V C -0.559 175.504 176.094 -0.051 0.000 1.034 16 V CA -0.902 61.351 62.300 -0.078 0.000 0.865 16 V CB 1.513 33.251 31.823 -0.143 0.000 0.995 16 V HN 0.691 nan 8.190 nan 0.000 0.424 17 L N 3.104 124.324 121.223 -0.005 0.000 2.334 17 L HA 0.591 4.932 4.340 0.001 0.000 0.276 17 L C -0.430 176.496 176.870 0.093 0.000 1.014 17 L CA -0.607 54.256 54.840 0.038 0.000 0.815 17 L CB 2.033 44.125 42.059 0.056 0.000 1.268 17 L HN 0.573 nan 8.230 nan 0.000 0.428 18 D N 1.902 122.388 120.400 0.142 0.000 2.411 18 D HA 0.266 4.907 4.640 0.001 0.000 0.225 18 D C 0.637 177.111 176.300 0.290 0.000 1.156 18 D CA -0.213 53.971 54.000 0.306 0.000 0.874 18 D CB 1.919 42.933 40.800 0.357 0.000 1.034 18 D HN 0.605 nan 8.370 nan 0.000 0.502 19 A N 3.355 126.353 122.820 0.296 0.000 2.119 19 A HA -0.012 4.309 4.320 0.001 0.000 0.217 19 A C 1.981 179.660 177.584 0.158 0.000 1.153 19 A CA 0.574 52.720 52.037 0.182 0.000 0.692 19 A CB 0.058 19.142 19.000 0.139 0.000 0.799 19 A HN 0.491 nan 8.150 nan 0.000 0.458 20 V N -0.331 119.723 119.914 0.233 0.000 2.379 20 V HA -0.129 3.992 4.120 0.001 0.000 0.243 20 V C 2.314 178.506 176.094 0.163 0.000 1.035 20 V CA 1.897 64.292 62.300 0.158 0.000 1.035 20 V CB -0.629 31.285 31.823 0.151 0.000 0.673 20 V HN 0.527 nan 8.190 nan 0.000 0.457 21 R N 0.207 120.839 120.500 0.220 0.000 2.312 21 R HA 0.315 4.656 4.340 0.001 0.000 0.205 21 R C 1.296 177.666 176.300 0.116 0.000 0.904 21 R CA 0.590 56.781 56.100 0.150 0.000 1.052 21 R CB 0.284 30.674 30.300 0.150 0.000 1.014 21 R HN 0.535 nan 8.270 nan 0.000 0.503 22 G N 2.173 111.047 108.800 0.124 0.000 2.351 22 G HA2 -0.281 3.680 3.960 0.001 0.000 0.297 22 G HA3 -0.281 3.680 3.960 0.001 0.000 0.297 22 G C -0.234 174.715 174.900 0.083 0.000 1.054 22 G CA 0.578 45.733 45.100 0.092 0.000 1.123 22 G HN 0.431 nan 8.290 nan 0.000 0.512 23 S N -1.082 114.677 115.700 0.100 0.000 2.550 23 S HA 0.858 5.329 4.470 0.001 0.000 0.270 23 S C -2.954 171.694 174.600 0.080 0.000 1.145 23 S CA -1.349 56.900 58.200 0.081 0.000 0.852 23 S CB 3.186 66.437 63.200 0.085 0.000 1.119 23 S HN 0.162 nan 8.310 nan 0.000 0.465 24 P HA 0.295 nan 4.420 nan 0.000 0.267 24 P C -0.717 176.606 177.300 0.038 0.000 1.200 24 P CA -0.003 63.116 63.100 0.032 0.000 0.772 24 P CB 0.154 31.866 31.700 0.021 0.000 0.855 25 A N 4.117 126.926 122.820 -0.018 0.000 2.310 25 A HA 0.454 4.774 4.320 0.001 0.000 0.300 25 A C 0.121 177.661 177.584 -0.073 0.000 1.269 25 A CA -0.467 51.521 52.037 -0.083 0.000 0.909 25 A CB -0.650 18.128 19.000 -0.369 0.000 1.144 25 A HN 0.452 nan 8.150 nan 0.000 0.540 26 I N 2.288 122.871 120.570 0.021 0.000 2.412 26 I HA 0.258 4.428 4.170 0.001 0.000 0.296 26 I C 0.161 176.282 176.117 0.006 0.000 0.987 26 I CA -0.614 60.691 61.300 0.008 0.000 1.180 26 I CB 1.206 39.221 38.000 0.025 0.000 1.340 26 I HN 0.735 nan 8.210 nan 0.000 0.455 27 N N 2.659 121.345 118.700 -0.023 0.000 2.747 27 N HA -0.132 4.608 4.740 0.001 0.000 0.249 27 N C -0.874 174.609 175.510 -0.046 0.000 1.107 27 N CA 0.403 53.437 53.050 -0.028 0.000 0.707 27 N CB -0.920 37.562 38.487 -0.008 0.000 1.054 27 N HN 0.241 nan 8.380 nan 0.000 0.555 28 V N 0.457 120.314 119.914 -0.096 0.000 2.439 28 V HA 0.634 4.755 4.120 0.001 0.000 0.282 28 V C 0.935 176.943 176.094 -0.143 0.000 1.039 28 V CA -0.837 61.377 62.300 -0.144 0.000 0.913 28 V CB 1.684 33.333 31.823 -0.290 0.000 0.983 28 V HN 0.359 nan 8.190 nan 0.000 0.460 29 A N 5.060 127.803 122.820 -0.129 0.000 2.440 29 A HA 0.609 4.930 4.320 0.001 0.000 0.251 29 A C -0.365 177.085 177.584 -0.224 0.000 1.089 29 A CA -0.119 51.810 52.037 -0.180 0.000 0.779 29 A CB 0.391 19.300 19.000 -0.151 0.000 1.022 29 A HN 0.735 nan 8.150 nan 0.000 0.492 30 V N 4.561 124.283 119.914 -0.319 0.000 2.577 30 V HA 0.363 4.483 4.120 0.001 0.000 0.303 30 V C -0.645 175.195 176.094 -0.424 0.000 1.042 30 V CA -0.652 61.487 62.300 -0.268 0.000 0.872 30 V CB 1.617 33.334 31.823 -0.178 0.000 0.998 30 V HN 0.962 nan 8.190 nan 0.000 0.423 31 H N 2.948 121.943 119.070 -0.126 0.000 2.469 31 H HA 0.683 5.240 4.556 0.001 0.000 0.342 31 H C -0.962 174.195 175.328 -0.286 0.000 1.115 31 H CA -0.503 55.387 56.048 -0.263 0.000 1.204 31 H CB 2.525 32.117 29.762 -0.284 0.000 1.492 31 H HN 0.395 nan 8.280 nan 0.000 0.499 32 V N 4.346 124.108 119.914 -0.254 0.000 2.555 32 V HA 0.350 4.471 4.120 0.001 0.000 0.302 32 V C -0.590 175.337 176.094 -0.279 0.000 1.038 32 V CA -0.636 61.615 62.300 -0.081 0.000 0.887 32 V CB 1.187 33.117 31.823 0.179 0.000 0.991 32 V HN 0.482 nan 8.190 nan 0.000 0.434 33 F N 2.557 122.579 119.950 0.120 0.000 2.593 33 F HA 0.747 5.275 4.527 0.001 0.000 0.320 33 F C 0.126 176.010 175.800 0.139 0.000 1.060 33 F CA -0.839 57.259 58.000 0.163 0.000 0.940 33 F CB 1.897 40.938 39.000 0.068 0.000 1.268 33 F HN 0.314 nan 8.300 nan 0.000 0.475 34 R N 1.727 122.403 120.500 0.292 0.000 2.621 34 R HA 0.361 4.702 4.340 0.001 0.000 0.292 34 R C -1.043 175.246 176.300 -0.018 0.000 0.969 34 R CA -0.942 55.035 56.100 -0.205 0.000 0.887 34 R CB 1.450 31.336 30.300 -0.689 0.000 1.180 34 R HN 0.408 nan 8.270 nan 0.000 0.450 35 K N 2.585 122.835 120.400 -0.250 0.000 2.383 35 K HA 0.221 4.542 4.320 0.001 0.000 0.286 35 K C -0.579 175.819 176.600 -0.336 0.000 1.051 35 K CA 0.146 56.107 56.287 -0.544 0.000 0.974 35 K CB 1.141 33.179 32.500 -0.770 0.000 0.968 35 K HN 0.716 nan 8.250 nan 0.000 0.475 36 A N 2.997 125.656 122.820 -0.268 0.000 2.257 36 A HA 0.517 4.838 4.320 0.001 0.000 0.289 36 A C 1.336 178.820 177.584 -0.167 0.000 1.095 36 A CA 0.345 52.285 52.037 -0.162 0.000 0.836 36 A CB 0.422 19.369 19.000 -0.088 0.000 1.111 36 A HN 0.764 nan 8.150 nan 0.000 0.497 37 A N 0.445 123.196 122.820 -0.115 0.000 1.940 37 A HA -0.219 4.102 4.320 0.001 0.000 0.221 37 A C 1.327 178.847 177.584 -0.106 0.000 1.190 37 A CA 2.389 54.366 52.037 -0.100 0.000 0.647 37 A CB -0.697 18.262 19.000 -0.068 0.000 0.821 37 A HN 0.925 nan 8.150 nan 0.000 0.457 38 D N -2.138 118.201 120.400 -0.103 0.000 2.370 38 D HA 0.119 4.760 4.640 0.001 0.000 0.230 38 D C 0.128 176.347 176.300 -0.136 0.000 1.143 38 D CA 0.568 54.509 54.000 -0.099 0.000 0.834 38 D CB -0.278 40.478 40.800 -0.072 0.000 0.944 38 D HN 0.309 nan 8.370 nan 0.000 0.504 39 D N -0.173 120.111 120.400 -0.194 0.000 2.907 39 D HA -0.162 4.479 4.640 0.001 0.000 0.226 39 D C -0.716 175.398 176.300 -0.311 0.000 1.141 39 D CA 1.361 55.200 54.000 -0.267 0.000 0.779 39 D CB -1.546 39.137 40.800 -0.195 0.000 1.095 39 D HN 0.506 nan 8.370 nan 0.000 0.430 40 T N -3.475 110.911 114.554 -0.280 0.000 2.940 40 T HA 0.644 4.994 4.350 0.001 0.000 0.288 40 T C 0.135 174.657 174.700 -0.296 0.000 1.033 40 T CA -0.874 61.074 62.100 -0.254 0.000 1.033 40 T CB 0.957 69.768 68.868 -0.096 0.000 1.079 40 T HN 0.200 nan 8.240 nan 0.000 0.496 41 W N 2.001 123.251 121.300 -0.085 0.000 2.437 41 W HA 0.343 5.004 4.660 0.001 0.000 0.312 41 W C 0.808 177.387 176.519 0.100 0.000 1.242 41 W CA -0.593 56.718 57.345 -0.057 0.000 1.340 41 W CB 0.552 29.837 29.460 -0.292 0.000 1.327 41 W HN 0.769 nan 8.180 nan 0.000 0.476 42 E N 6.572 127.000 120.200 0.381 0.000 2.197 42 E HA 0.319 4.670 4.350 0.001 0.000 0.281 42 E C -2.246 174.611 176.600 0.427 0.000 0.995 42 E CA -2.468 54.132 56.400 0.333 0.000 0.808 42 E CB 1.375 31.179 29.700 0.173 0.000 1.093 42 E HN 0.043 nan 8.360 nan 0.000 0.394 43 P HA -0.070 nan 4.420 nan 0.000 0.265 43 P C -0.822 176.555 177.300 0.128 0.000 1.187 43 P CA 0.285 63.430 63.100 0.075 0.000 0.766 43 P CB 0.303 32.028 31.700 0.041 0.000 0.820 44 F N 2.391 122.275 119.950 -0.111 0.000 2.496 44 F HA 0.551 5.078 4.527 0.001 0.000 0.274 44 F C -0.069 175.716 175.800 -0.026 0.000 0.924 44 F CA 0.656 58.660 58.000 0.007 0.000 1.147 44 F CB 0.481 39.558 39.000 0.129 0.000 0.969 44 F HN 0.473 nan 8.300 nan 0.000 0.749 45 A N -0.179 122.572 122.820 -0.114 0.000 2.597 45 A HA 0.661 4.981 4.320 0.001 0.000 0.292 45 A C -1.077 176.417 177.584 -0.150 0.000 1.057 45 A CA 0.096 52.020 52.037 -0.189 0.000 0.674 45 A CB 0.586 19.454 19.000 -0.220 0.000 1.278 45 A HN 0.615 nan 8.150 nan 0.000 0.416 46 S N -0.688 114.918 115.700 -0.156 0.000 2.643 46 S HA 1.005 5.476 4.470 0.001 0.000 0.270 46 S C -0.109 174.386 174.600 -0.174 0.000 1.166 46 S CA 0.135 58.217 58.200 -0.196 0.000 0.815 46 S CB 1.100 64.177 63.200 -0.204 0.000 1.139 46 S HN 2.796 nan 8.310 nan 0.000 0.472 47 G N 0.120 108.793 108.800 -0.210 0.000 2.317 47 G HA2 0.473 4.434 3.960 0.001 0.000 0.293 47 G HA3 0.473 4.434 3.960 0.001 0.000 0.293 47 G C -2.410 172.391 174.900 -0.165 0.000 1.287 47 G CA -0.919 44.088 45.100 -0.154 0.000 0.850 47 G HN 0.729 nan 8.290 nan 0.000 0.515 48 K N 0.329 120.658 120.400 -0.117 0.000 2.375 48 K HA 0.623 4.944 4.320 0.001 0.000 0.249 48 K C 0.062 176.612 176.600 -0.084 0.000 0.942 48 K CA -0.633 55.590 56.287 -0.107 0.000 0.806 48 K CB 2.149 34.600 32.500 -0.082 0.000 1.227 48 K HN 0.853 nan 8.250 nan 0.000 0.430 49 T N -0.944 113.556 114.554 -0.090 0.000 2.900 49 T HA 0.071 4.422 4.350 0.001 0.000 0.307 49 T C 0.840 175.517 174.700 -0.038 0.000 1.065 49 T CA -0.617 61.441 62.100 -0.071 0.000 1.105 49 T CB 0.829 69.641 68.868 -0.093 0.000 0.979 49 T HN 0.596 nan 8.240 nan 0.000 0.544 50 S N 1.423 117.116 115.700 -0.012 0.000 2.632 50 S HA 0.235 4.705 4.470 0.001 0.000 0.267 50 S C 1.097 175.698 174.600 0.001 0.000 1.193 50 S CA -0.809 57.394 58.200 0.004 0.000 1.003 50 S CB 0.275 63.497 63.200 0.036 0.000 1.073 50 S HN 0.782 nan 8.310 nan 0.000 0.553 51 E N 0.576 120.779 120.200 0.005 0.000 2.338 51 E HA -0.079 4.271 4.350 0.001 0.000 0.197 51 E C 1.541 178.148 176.600 0.011 0.000 1.007 51 E CA 1.192 57.596 56.400 0.006 0.000 0.849 51 E CB -0.202 29.499 29.700 0.002 0.000 0.774 51 E HN 0.743 nan 8.360 nan 0.000 0.506 52 S N -1.030 114.681 115.700 0.018 0.000 2.577 52 S HA 0.265 4.736 4.470 0.001 0.000 0.219 52 S C 1.386 175.995 174.600 0.015 0.000 0.962 52 S CA 0.180 58.394 58.200 0.024 0.000 0.921 52 S CB 0.690 63.914 63.200 0.040 0.000 0.789 52 S HN 0.293 nan 8.310 nan 0.000 0.497 53 G N 0.649 109.448 108.800 -0.000 0.000 2.143 53 G HA2 -0.228 3.733 3.960 0.001 0.000 0.248 53 G HA3 -0.228 3.733 3.960 0.001 0.000 0.248 53 G C -0.337 174.536 174.900 -0.045 0.000 0.991 53 G CA 0.172 45.254 45.100 -0.030 0.000 0.689 53 G HN 0.622 nan 8.290 nan 0.000 0.522 54 E N -0.815 119.375 120.200 -0.018 0.000 2.207 54 E HA 0.710 5.061 4.350 0.001 0.000 0.270 54 E C -0.460 176.100 176.600 -0.067 0.000 0.927 54 E CA -0.875 55.486 56.400 -0.066 0.000 0.799 54 E CB 2.266 31.973 29.700 0.012 0.000 1.172 54 E HN 0.133 nan 8.360 nan 0.000 0.404 55 L N 3.643 124.750 121.223 -0.194 0.000 2.388 55 L HA 0.343 4.684 4.340 0.001 0.000 0.267 55 L C -0.862 175.868 176.870 -0.234 0.000 0.995 55 L CA -0.421 54.336 54.840 -0.139 0.000 0.864 55 L CB 0.476 42.454 42.059 -0.136 0.000 1.216 55 L HN 0.585 nan 8.230 nan 0.000 0.430 56 H N 2.493 121.522 119.070 -0.068 0.000 2.595 56 H HA 0.316 4.873 4.556 0.001 0.000 0.346 56 H C 0.662 175.948 175.328 -0.071 0.000 1.181 56 H CA 0.173 56.181 56.048 -0.066 0.000 1.242 56 H CB 2.049 31.779 29.762 -0.053 0.000 1.652 56 H HN 0.765 nan 8.280 nan 0.000 0.548 57 G N 1.264 110.099 108.800 0.058 0.000 2.273 57 G HA2 -0.256 3.705 3.960 0.001 0.000 0.280 57 G HA3 -0.256 3.705 3.960 0.001 0.000 0.280 57 G C 0.887 175.756 174.900 -0.052 0.000 1.047 57 G CA 0.539 45.638 45.100 -0.002 0.000 0.869 57 G HN 0.536 nan 8.290 nan 0.000 0.502 58 L N -1.360 119.814 121.223 -0.081 0.000 2.109 58 L HA 0.213 4.554 4.340 0.001 0.000 0.207 58 L C 1.751 178.532 176.870 -0.148 0.000 1.086 58 L CA 1.876 56.649 54.840 -0.113 0.000 0.760 58 L CB 0.065 42.059 42.059 -0.109 0.000 0.910 58 L HN 0.490 nan 8.230 nan 0.000 0.437 59 T N -2.199 112.283 114.554 -0.120 0.000 2.681 59 T HA 0.411 4.762 4.350 0.001 0.000 0.296 59 T C -0.820 173.865 174.700 -0.025 0.000 1.157 59 T CA -0.266 61.773 62.100 -0.102 0.000 1.025 59 T CB 1.675 70.541 68.868 -0.003 0.000 1.441 59 T HN 0.160 nan 8.240 nan 0.000 0.504 60 T N -0.280 114.297 114.554 0.039 0.000 2.942 60 T HA 0.562 4.913 4.350 0.001 0.000 0.289 60 T C 0.799 175.594 174.700 0.158 0.000 1.044 60 T CA -0.529 61.614 62.100 0.071 0.000 1.023 60 T CB 1.629 70.528 68.868 0.052 0.000 1.123 60 T HN 0.481 nan 8.240 nan 0.000 0.512 61 E N 0.350 120.637 120.200 0.145 0.000 2.160 61 E HA -0.123 4.228 4.350 0.001 0.000 0.195 61 E C 1.875 178.589 176.600 0.191 0.000 0.991 61 E CA 1.459 57.974 56.400 0.191 0.000 0.810 61 E CB -0.221 29.562 29.700 0.139 0.000 0.742 61 E HN 0.851 nan 8.360 nan 0.000 0.466 62 E N -0.123 120.163 120.200 0.145 0.000 2.047 62 E HA -0.167 4.184 4.350 0.001 0.000 0.191 62 E C 1.715 178.422 176.600 0.178 0.000 0.987 62 E CA 1.301 57.779 56.400 0.130 0.000 0.799 62 E CB 0.035 29.789 29.700 0.090 0.000 0.752 62 E HN 0.323 nan 8.360 nan 0.000 0.449 63 E N -0.405 119.922 120.200 0.211 0.000 2.274 63 E HA -0.115 4.236 4.350 0.001 0.000 0.194 63 E C 0.268 177.201 176.600 0.554 0.000 0.996 63 E CA 0.061 56.634 56.400 0.288 0.000 0.840 63 E CB 0.025 29.819 29.700 0.156 0.000 0.772 63 E HN 0.126 nan 8.360 nan 0.000 0.491 64 F N 2.867 123.010 119.950 0.323 0.000 2.659 64 F HA 0.090 4.617 4.527 0.001 0.000 0.360 64 F C 0.366 176.288 175.800 0.203 0.000 1.218 64 F CA -1.454 56.727 58.000 0.301 0.000 1.317 64 F CB -0.601 38.501 39.000 0.169 0.000 1.697 64 F HN -0.297 nan 8.300 nan 0.000 0.637 65 V N 0.603 120.636 119.914 0.199 0.000 3.319 65 V HA 0.192 4.313 4.120 0.001 0.000 0.303 65 V C 0.665 176.713 176.094 -0.077 0.000 1.094 65 V CA -1.006 61.323 62.300 0.048 0.000 1.106 65 V CB 0.619 32.494 31.823 0.086 0.000 1.099 65 V HN 0.527 nan 8.190 nan 0.000 0.476 66 E N 0.722 120.877 120.200 -0.075 0.000 2.415 66 E HA 0.483 4.834 4.350 0.001 0.000 0.262 66 E C 0.106 176.661 176.600 -0.076 0.000 1.038 66 E CA 0.712 57.063 56.400 -0.082 0.000 0.921 66 E CB 0.570 30.239 29.700 -0.050 0.000 0.950 66 E HN 1.331 nan 8.360 nan 0.000 0.438 67 G N 2.654 111.407 108.800 -0.078 0.000 2.341 67 G HA2 0.169 4.129 3.960 0.001 0.000 0.293 67 G HA3 0.169 4.129 3.960 0.001 0.000 0.293 67 G C -1.314 173.449 174.900 -0.228 0.000 1.298 67 G CA -0.843 44.128 45.100 -0.215 0.000 0.868 67 G HN 0.503 nan 8.290 nan 0.000 0.540 68 I N 0.727 121.094 120.570 -0.338 0.000 2.354 68 I HA 0.467 4.638 4.170 0.001 0.000 0.292 68 I C -0.888 175.044 176.117 -0.309 0.000 0.989 68 I CA -0.602 60.564 61.300 -0.223 0.000 1.188 68 I CB 1.370 39.291 38.000 -0.130 0.000 1.342 68 I HN 0.395 nan 8.210 nan 0.000 0.457 69 Y N 4.865 124.921 120.300 -0.407 0.000 2.468 69 Y HA 0.471 5.022 4.550 0.002 0.000 0.342 69 Y C -0.004 175.683 175.900 -0.355 0.000 1.021 69 Y CA -0.809 57.027 58.100 -0.440 0.000 1.079 69 Y CB 1.965 39.839 38.460 -0.977 0.000 1.226 69 Y HN 0.397 nan 8.280 nan 0.000 0.460 70 K N 1.872 122.171 120.400 -0.168 0.000 2.345 70 K HA 0.713 5.034 4.320 0.001 0.000 0.255 70 K C -1.988 174.597 176.600 -0.026 0.000 0.934 70 K CA -0.627 55.463 56.287 -0.327 0.000 0.801 70 K CB 1.426 33.250 32.500 -1.128 0.000 1.137 70 K HN 0.531 nan 8.250 nan 0.000 0.424 71 V N 4.223 124.167 119.914 0.051 0.000 2.370 71 V HA 0.253 4.374 4.120 0.001 0.000 0.283 71 V C -0.606 175.497 176.094 0.016 0.000 1.023 71 V CA -0.615 61.735 62.300 0.083 0.000 0.857 71 V CB 1.305 33.202 31.823 0.123 0.000 0.985 71 V HN 0.814 nan 8.190 nan 0.000 0.443 72 E N 5.183 125.406 120.200 0.038 0.000 2.133 72 E HA 0.545 4.896 4.350 0.001 0.000 0.274 72 E C -1.035 175.571 176.600 0.009 0.000 0.930 72 E CA -0.451 55.945 56.400 -0.007 0.000 0.770 72 E CB 2.203 31.835 29.700 -0.113 0.000 1.104 72 E HN 0.552 nan 8.360 nan 0.000 0.403 73 I N 2.815 123.382 120.570 -0.005 0.000 2.354 73 I HA 0.158 4.329 4.170 0.001 0.000 0.292 73 I C -0.454 175.683 176.117 0.033 0.000 0.989 73 I CA -0.842 60.434 61.300 -0.039 0.000 1.188 73 I CB 1.233 39.166 38.000 -0.112 0.000 1.342 73 I HN 0.297 nan 8.210 nan 0.000 0.457 74 D N 4.370 124.790 120.400 0.032 0.000 2.325 74 D HA 0.186 4.827 4.640 0.001 0.000 0.251 74 D C 0.989 177.269 176.300 -0.033 0.000 1.196 74 D CA 0.088 54.150 54.000 0.103 0.000 0.866 74 D CB 1.277 42.151 40.800 0.123 0.000 1.101 74 D HN 0.647 nan 8.370 nan 0.000 0.476 75 T N -1.268 113.268 114.554 -0.030 0.000 3.043 75 T HA 0.045 4.396 4.350 0.001 0.000 0.272 75 T C 1.492 176.207 174.700 0.026 0.000 0.990 75 T CA -0.412 61.658 62.100 -0.050 0.000 0.897 75 T CB 0.389 69.297 68.868 0.066 0.000 1.111 75 T HN 0.250 nan 8.240 nan 0.000 0.529 76 K N 2.887 123.274 120.400 -0.021 0.000 2.015 76 K HA -0.192 4.129 4.320 0.001 0.000 0.216 76 K C 2.063 178.690 176.600 0.044 0.000 1.052 76 K CA 2.356 58.629 56.287 -0.022 0.000 0.937 76 K CB -0.340 32.117 32.500 -0.073 0.000 0.719 76 K HN 0.452 nan 8.250 nan 0.000 0.446 77 S N -1.171 114.549 115.700 0.033 0.000 2.554 77 S HA 0.021 4.492 4.470 0.001 0.000 0.226 77 S C 1.442 176.045 174.600 0.006 0.000 0.980 77 S CA -0.539 57.680 58.200 0.031 0.000 0.939 77 S CB -0.169 63.036 63.200 0.009 0.000 0.832 77 S HN 0.464 nan 8.310 nan 0.000 0.486 78 Y N 1.919 122.125 120.300 -0.158 0.000 2.207 78 Y HA 0.004 4.554 4.550 0.001 0.000 0.287 78 Y C 1.050 176.744 175.900 -0.343 0.000 1.156 78 Y CA 1.491 59.383 58.100 -0.348 0.000 1.182 78 Y CB -0.091 37.984 38.460 -0.642 0.000 0.979 78 Y HN 0.433 nan 8.280 nan 0.000 0.521 79 W N 1.102 122.396 121.300 -0.010 0.000 2.937 79 W HA 0.204 4.864 4.660 0.001 0.000 0.435 79 W C 1.604 178.093 176.519 -0.049 0.000 0.912 79 W CA -0.527 56.772 57.345 -0.077 0.000 2.209 79 W CB -0.183 29.294 29.460 0.029 0.000 1.144 79 W HN 0.083 nan 8.180 nan 0.000 0.762 80 K N 1.576 122.019 120.400 0.071 0.000 2.044 80 K HA -0.207 4.114 4.320 0.001 0.000 0.210 80 K C 1.975 178.597 176.600 0.036 0.000 1.049 80 K CA 1.951 58.266 56.287 0.048 0.000 0.927 80 K CB -0.069 32.435 32.500 0.006 0.000 0.713 80 K HN 0.098 nan 8.250 nan 0.000 0.443 81 A N 0.877 123.695 122.820 -0.004 0.000 2.121 81 A HA -0.071 4.250 4.320 0.001 0.000 0.218 81 A C 1.973 179.575 177.584 0.030 0.000 1.154 81 A CA 0.861 52.894 52.037 -0.007 0.000 0.679 81 A CB -0.242 18.726 19.000 -0.054 0.000 0.795 81 A HN 0.336 nan 8.150 nan 0.000 0.458 82 L N -1.863 119.407 121.223 0.078 0.000 2.446 82 L HA 0.151 4.492 4.340 0.001 0.000 0.219 82 L C 1.682 178.596 176.870 0.073 0.000 1.116 82 L CA 0.735 55.632 54.840 0.095 0.000 0.844 82 L CB -0.015 42.141 42.059 0.161 0.000 0.970 82 L HN 0.586 nan 8.230 nan 0.000 0.457 83 G N 0.996 109.840 108.800 0.074 0.000 2.132 83 G HA2 -0.261 3.700 3.960 0.001 0.000 0.234 83 G HA3 -0.261 3.700 3.960 0.001 0.000 0.234 83 G C -0.004 174.942 174.900 0.076 0.000 0.989 83 G CA -0.050 45.086 45.100 0.061 0.000 0.676 83 G HN 0.287 nan 8.290 nan 0.000 0.522 84 I N 0.802 121.439 120.570 0.111 0.000 2.465 84 I HA 0.526 4.697 4.170 0.001 0.000 0.291 84 I C 0.299 176.512 176.117 0.160 0.000 1.014 84 I CA -0.880 60.498 61.300 0.131 0.000 1.093 84 I CB 2.190 40.259 38.000 0.115 0.000 1.267 84 I HN 0.110 nan 8.210 nan 0.000 0.431 85 S N 7.852 123.645 115.700 0.155 0.000 2.438 85 S HA 0.516 4.987 4.470 0.001 0.000 0.293 85 S C -2.186 172.476 174.600 0.103 0.000 1.141 85 S CA -1.319 56.959 58.200 0.129 0.000 1.080 85 S CB 0.674 63.941 63.200 0.112 0.000 0.978 85 S HN 0.368 nan 8.310 nan 0.000 0.479 86 P HA 0.202 nan 4.420 nan 0.000 0.282 86 P C 1.210 178.241 177.300 -0.449 0.000 1.287 86 P CA -0.630 62.312 63.100 -0.262 0.000 0.792 86 P CB 0.475 32.179 31.700 0.008 0.000 1.163 87 M N -1.733 117.412 119.600 -0.758 0.000 2.296 87 M HA 0.002 4.483 4.480 0.001 0.000 0.265 87 M C 0.220 176.504 176.300 -0.027 0.000 1.064 87 M CA 1.680 56.701 55.300 -0.464 0.000 1.109 87 M CB -0.595 31.790 32.600 -0.357 0.000 1.396 87 M HN 0.365 nan 8.290 nan 0.000 0.430 88 H N 0.203 119.201 119.070 -0.120 0.000 3.037 88 H HA 0.212 4.769 4.556 0.001 0.000 0.336 88 H C -0.300 174.969 175.328 -0.098 0.000 1.323 88 H CA -0.573 55.431 56.048 -0.073 0.000 1.159 88 H CB 1.177 30.926 29.762 -0.021 0.000 1.882 88 H HN 0.152 nan 8.280 nan 0.000 0.535 89 E N 1.483 121.146 120.200 -0.894 0.000 2.478 89 E HA -0.002 4.349 4.350 0.001 0.000 0.198 89 E C -0.347 175.829 176.600 -0.707 0.000 1.046 89 E CA 0.618 56.597 56.400 -0.701 0.000 0.870 89 E CB 0.205 29.473 29.700 -0.719 0.000 0.818 89 E HN 0.595 nan 8.360 nan 0.000 0.527 90 H N -0.405 118.437 119.070 -0.381 0.000 2.865 90 H HA 0.647 5.203 4.556 0.001 0.000 0.372 90 H C -0.977 174.373 175.328 0.037 0.000 1.173 90 H CA -0.811 55.191 56.048 -0.076 0.000 1.147 90 H CB 1.804 31.574 29.762 0.012 0.000 1.805 90 H HN 0.119 nan 8.280 nan 0.000 0.553 91 A N 1.558 124.417 122.820 0.065 0.000 2.276 91 A HA 0.411 4.732 4.320 0.001 0.000 0.316 91 A C -0.571 176.917 177.584 -0.160 0.000 1.229 91 A CA -0.732 51.194 52.037 -0.185 0.000 0.851 91 A CB 0.408 19.172 19.000 -0.393 0.000 1.165 91 A HN 0.742 nan 8.150 nan 0.000 0.513 92 E N 1.475 121.580 120.200 -0.157 0.000 2.199 92 E HA 0.571 4.922 4.350 0.001 0.000 0.269 92 E C -1.352 175.225 176.600 -0.038 0.000 0.899 92 E CA -0.828 55.534 56.400 -0.064 0.000 0.772 92 E CB 2.341 32.037 29.700 -0.007 0.000 1.155 92 E HN 0.327 nan 8.360 nan 0.000 0.408 93 V N 2.276 122.194 119.914 0.008 0.000 2.638 93 V HA 0.315 4.436 4.120 0.001 0.000 0.306 93 V C -0.338 175.840 176.094 0.141 0.000 1.052 93 V CA -0.915 61.450 62.300 0.109 0.000 0.885 93 V CB 1.971 33.877 31.823 0.137 0.000 0.999 93 V HN 0.447 nan 8.190 nan 0.000 0.424 94 V N 5.526 125.540 119.914 0.166 0.000 2.483 94 V HA 0.686 4.807 4.120 0.001 0.000 0.295 94 V C -0.514 175.755 176.094 0.292 0.000 1.035 94 V CA -0.453 61.943 62.300 0.160 0.000 0.896 94 V CB 1.357 33.267 31.823 0.144 0.000 0.986 94 V HN 0.825 nan 8.190 nan 0.000 0.447 95 F N 1.117 121.150 119.950 0.138 0.000 2.613 95 F HA 0.802 5.331 4.527 0.002 0.000 0.314 95 F C -0.310 175.570 175.800 0.134 0.000 1.075 95 F CA -0.833 57.244 58.000 0.128 0.000 0.945 95 F CB 1.600 40.665 39.000 0.108 0.000 1.310 95 F HN 0.271 nan 8.300 nan 0.000 0.467 96 T N 2.356 117.064 114.554 0.258 0.000 2.767 96 T HA 0.717 5.068 4.350 0.001 0.000 0.284 96 T C -0.253 174.583 174.700 0.226 0.000 0.973 96 T CA -0.315 61.864 62.100 0.131 0.000 0.996 96 T CB 1.025 69.960 68.868 0.111 0.000 0.927 96 T HN 0.916 nan 8.240 nan 0.000 0.456 97 A N 3.735 126.604 122.820 0.082 0.000 2.324 97 A HA 0.701 5.022 4.320 0.001 0.000 0.330 97 A C 0.383 177.981 177.584 0.024 0.000 1.165 97 A CA -0.805 51.237 52.037 0.009 0.000 0.813 97 A CB -0.054 18.708 19.000 -0.397 0.000 1.197 97 A HN 0.978 nan 8.150 nan 0.000 0.484 98 N N 1.222 120.021 118.700 0.165 0.000 2.663 98 N HA -0.112 4.629 4.740 0.001 0.000 0.263 98 N C -0.841 174.699 175.510 0.050 0.000 1.109 98 N CA 0.795 53.903 53.050 0.096 0.000 0.701 98 N CB -0.275 38.171 38.487 -0.068 0.000 0.879 98 N HN 0.684 nan 8.380 nan 0.000 0.550 99 D N -0.549 119.897 120.400 0.076 0.000 2.395 99 D HA 0.197 4.837 4.640 0.001 0.000 0.226 99 D C 0.456 176.776 176.300 0.034 0.000 1.146 99 D CA 0.322 54.349 54.000 0.046 0.000 0.830 99 D CB 0.617 41.447 40.800 0.051 0.000 0.958 99 D HN 0.355 nan 8.370 nan 0.000 0.501 100 S N -1.343 114.377 115.700 0.033 0.000 5.461 100 S HA 0.386 4.857 4.470 0.001 0.000 0.132 100 S C 0.786 175.400 174.600 0.023 0.000 1.056 100 S CA 0.004 58.219 58.200 0.024 0.000 1.361 100 S CB 0.706 63.919 63.200 0.021 0.000 2.077 100 S HN 0.293 nan 8.310 nan 0.000 0.692 101 G N 2.105 110.920 108.800 0.025 0.000 3.075 101 G HA2 0.652 4.613 3.960 0.001 0.000 0.253 101 G HA3 0.652 4.613 3.960 0.001 0.000 0.253 101 G C -3.061 171.863 174.900 0.040 0.000 1.353 101 G CA -1.468 43.649 45.100 0.028 0.000 1.051 101 G HN 0.274 nan 8.290 nan 0.000 0.553 102 P HA 0.260 nan 4.420 nan 0.000 0.269 102 P C -0.893 176.450 177.300 0.070 0.000 1.209 102 P CA 0.045 63.189 63.100 0.074 0.000 0.776 102 P CB 0.861 32.609 31.700 0.079 0.000 0.876 103 R N 2.268 122.837 120.500 0.116 0.000 2.673 103 R HA 0.422 4.763 4.340 0.001 0.000 0.281 103 R C 0.223 176.617 176.300 0.157 0.000 0.991 103 R CA -0.884 55.243 56.100 0.046 0.000 0.896 103 R CB 2.018 32.264 30.300 -0.090 0.000 1.201 103 R HN 0.496 nan 8.270 nan 0.000 0.457 104 R N 1.984 122.509 120.500 0.042 0.000 2.410 104 R HA 0.376 4.717 4.340 0.001 0.000 0.288 104 R C -0.601 175.662 176.300 -0.061 0.000 1.051 104 R CA -0.379 55.773 56.100 0.087 0.000 1.021 104 R CB 0.591 30.904 30.300 0.022 0.000 1.032 104 R HN 0.507 nan 8.270 nan 0.000 0.481 105 Y N -0.218 120.067 120.300 -0.025 0.000 2.361 105 Y HA 0.243 4.794 4.550 0.002 0.000 0.337 105 Y C 0.024 175.804 175.900 -0.200 0.000 0.965 105 Y CA -0.399 57.619 58.100 -0.135 0.000 1.091 105 Y CB 2.503 40.837 38.460 -0.210 0.000 1.182 105 Y HN 0.409 nan 8.280 nan 0.000 0.450 106 T N 5.373 119.885 114.554 -0.069 0.000 2.770 106 T HA 0.478 4.829 4.350 0.001 0.000 0.283 106 T C -0.561 174.069 174.700 -0.116 0.000 0.988 106 T CA -0.519 61.520 62.100 -0.102 0.000 0.957 106 T CB 0.469 69.284 68.868 -0.088 0.000 0.930 106 T HN 0.222 nan 8.240 nan 0.000 0.443 107 I N 3.413 123.900 120.570 -0.138 0.000 2.307 107 I HA 0.512 4.682 4.170 0.001 0.000 0.289 107 I C 0.458 176.531 176.117 -0.073 0.000 1.021 107 I CA -1.133 60.097 61.300 -0.117 0.000 1.224 107 I CB 0.378 38.301 38.000 -0.129 0.000 1.376 107 I HN 0.662 nan 8.210 nan 0.000 0.470 108 A N 5.798 128.593 122.820 -0.041 0.000 2.304 108 A HA 0.884 5.205 4.320 0.001 0.000 0.323 108 A C -0.190 177.401 177.584 0.011 0.000 1.195 108 A CA -0.497 51.527 52.037 -0.022 0.000 0.826 108 A CB 1.055 20.048 19.000 -0.013 0.000 1.184 108 A HN 0.794 nan 8.150 nan 0.000 0.496 109 A N 2.738 125.564 122.820 0.010 0.000 2.335 109 A HA 0.709 5.030 4.320 0.001 0.000 0.304 109 A C -0.837 176.787 177.584 0.067 0.000 1.118 109 A CA -0.462 51.602 52.037 0.045 0.000 0.757 109 A CB 0.597 19.592 19.000 -0.010 0.000 1.188 109 A HN 0.718 nan 8.150 nan 0.000 0.460 110 M N 3.031 122.703 119.600 0.121 0.000 2.066 110 M HA 0.461 4.941 4.480 0.001 0.000 0.340 110 M C -0.751 175.671 176.300 0.203 0.000 1.053 110 M CA 0.284 55.664 55.300 0.133 0.000 0.983 110 M CB 0.943 33.608 32.600 0.107 0.000 1.520 110 M HN 0.534 nan 8.290 nan 0.000 0.428 111 L N 1.741 123.111 121.223 0.246 0.000 2.317 111 L HA 0.757 5.098 4.340 0.001 0.000 0.281 111 L C -0.131 176.969 176.870 0.384 0.000 1.024 111 L CA -0.471 54.590 54.840 0.369 0.000 0.810 111 L CB 1.825 44.157 42.059 0.455 0.000 1.240 111 L HN 0.628 nan 8.230 nan 0.000 0.427 112 S N 1.781 117.538 115.700 0.096 0.000 2.634 112 S HA 0.453 4.924 4.470 0.001 0.000 0.296 112 S C -2.062 172.109 174.600 -0.716 0.000 1.104 112 S CA -1.069 56.882 58.200 -0.414 0.000 0.920 112 S CB 2.291 65.377 63.200 -0.191 0.000 1.111 112 S HN 0.356 nan 8.310 nan 0.000 0.493 113 P HA -0.081 nan 4.420 nan 0.000 0.216 113 P C 0.023 177.066 177.300 -0.428 0.000 1.150 113 P CA 1.525 64.242 63.100 -0.637 0.000 0.843 113 P CB 0.031 31.499 31.700 -0.387 0.000 0.787 114 Y N -2.288 117.928 120.300 -0.140 0.000 2.682 114 Y HA 0.460 5.010 4.550 0.001 0.000 0.251 114 Y C 0.616 176.503 175.900 -0.020 0.000 1.172 114 Y CA -0.128 57.948 58.100 -0.040 0.000 1.186 114 Y CB 0.779 39.209 38.460 -0.051 0.000 1.216 114 Y HN -0.185 nan 8.280 nan 0.000 0.540 115 S N 0.043 115.786 115.700 0.072 0.000 2.547 115 S HA 0.660 5.131 4.470 0.001 0.000 0.270 115 S C -1.855 172.824 174.600 0.132 0.000 1.150 115 S CA -0.510 57.708 58.200 0.030 0.000 0.850 115 S CB 0.899 64.105 63.200 0.009 0.000 1.118 115 S HN 0.213 nan 8.310 nan 0.000 0.461 116 Y N -0.600 119.725 120.300 0.042 0.000 2.624 116 Y HA 0.819 5.370 4.550 0.001 0.000 0.334 116 Y C -0.948 174.981 175.900 0.049 0.000 1.155 116 Y CA -0.961 57.173 58.100 0.056 0.000 1.046 116 Y CB 0.948 39.455 38.460 0.079 0.000 1.316 116 Y HN 0.410 nan 8.280 nan 0.000 0.457 117 S N 1.190 117.025 115.700 0.224 0.000 2.500 117 S HA 0.720 5.190 4.470 0.001 0.000 0.301 117 S C -0.970 173.766 174.600 0.226 0.000 1.092 117 S CA -0.709 57.575 58.200 0.141 0.000 1.030 117 S CB 1.800 65.047 63.200 0.078 0.000 1.031 117 S HN 0.821 nan 8.310 nan 0.000 0.483 118 T N 1.797 116.472 114.554 0.202 0.000 2.912 118 T HA 0.700 5.051 4.350 0.001 0.000 0.299 118 T C -1.271 173.491 174.700 0.103 0.000 1.052 118 T CA -0.281 61.920 62.100 0.169 0.000 0.996 118 T CB 1.428 70.433 68.868 0.228 0.000 1.070 118 T HN 0.505 nan 8.240 nan 0.000 0.465 119 T N 2.805 117.397 114.554 0.063 0.000 2.916 119 T HA 0.726 5.076 4.350 0.001 0.000 0.298 119 T C -0.792 173.914 174.700 0.010 0.000 1.031 119 T CA -0.594 61.528 62.100 0.037 0.000 0.993 119 T CB 1.509 70.391 68.868 0.023 0.000 1.045 119 T HN 0.856 nan 8.240 nan 0.000 0.454 120 A N 2.701 125.525 122.820 0.007 0.000 2.249 120 A HA 0.692 5.013 4.320 0.001 0.000 0.314 120 A C -0.257 177.298 177.584 -0.048 0.000 1.290 120 A CA -0.530 51.488 52.037 -0.031 0.000 0.893 120 A CB 0.335 19.338 19.000 0.005 0.000 1.165 120 A HN 0.679 nan 8.150 nan 0.000 0.530 121 V N 3.965 123.831 119.914 -0.081 0.000 2.370 121 V HA 0.348 4.469 4.120 0.001 0.000 0.279 121 V C -0.297 175.682 176.094 -0.192 0.000 1.029 121 V CA -0.310 61.930 62.300 -0.101 0.000 0.870 121 V CB 1.338 33.114 31.823 -0.078 0.000 0.984 121 V HN 0.595 nan 8.190 nan 0.000 0.451 122 V N 5.003 124.776 119.914 -0.235 0.000 2.350 122 V HA 0.556 4.677 4.120 0.001 0.000 0.285 122 V C 0.225 176.159 176.094 -0.267 0.000 1.014 122 V CA -0.374 61.666 62.300 -0.434 0.000 0.831 122 V CB 1.835 33.363 31.823 -0.492 0.000 1.000 122 V HN 1.001 nan 8.190 nan 0.000 0.433 123 T N 1.110 115.522 114.554 -0.237 0.000 2.908 123 T HA 0.495 4.845 4.350 0.001 0.000 0.290 123 T C -0.397 174.242 174.700 -0.101 0.000 1.034 123 T CA -0.842 61.180 62.100 -0.131 0.000 1.010 123 T CB 1.675 70.492 68.868 -0.086 0.000 1.068 123 T HN 0.593 nan 8.240 nan 0.000 0.481 124 N N 3.077 121.741 118.700 -0.060 0.000 2.422 124 N HA 0.412 5.153 4.740 0.001 0.000 0.264 124 N C -1.794 173.712 175.510 -0.007 0.000 1.063 124 N CA -1.349 51.683 53.050 -0.030 0.000 0.959 124 N CB 0.687 39.162 38.487 -0.020 0.000 1.087 124 N HN 0.491 nan 8.380 nan 0.000 0.483 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.108 63.100 0.014 0.000 0.800 125 P CB 0.000 31.718 31.700 0.030 0.000 0.726