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_D DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPMHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE MLSPYSYSTT AVVTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.994 174.990 0.007 0.000 1.270 10 C CA 0.000 59.028 59.018 0.017 0.000 1.963 10 C CB 0.000 27.753 27.740 0.021 0.000 2.134 11 P HA 0.032 nan 4.420 nan 0.000 0.219 11 P C -0.028 177.161 177.300 -0.184 0.000 1.150 11 P CA 0.948 64.061 63.100 0.023 0.000 0.814 11 P CB 0.465 32.226 31.700 0.102 0.000 0.787 12 L N -0.488 120.534 121.223 -0.336 0.000 2.438 12 L HA 0.520 4.850 4.340 -0.016 0.000 0.270 12 L C -1.095 175.652 176.870 -0.205 0.000 0.972 12 L CA -0.695 53.916 54.840 -0.382 0.000 0.831 12 L CB 1.929 43.591 42.059 -0.663 0.000 1.273 12 L HN -0.101 nan 8.230 nan 0.000 0.405 13 M N 4.644 124.146 119.600 -0.164 0.000 2.572 13 M HA 0.573 5.043 4.480 -0.016 0.000 0.299 13 M C -2.059 174.134 176.300 -0.179 0.000 1.205 13 M CA -0.558 54.633 55.300 -0.182 0.000 0.876 13 M CB 2.411 34.906 32.600 -0.175 0.000 1.728 13 M HN 0.301 nan 8.290 nan 0.000 0.458 14 V N 3.733 123.525 119.914 -0.203 0.000 2.531 14 V HA 0.530 4.641 4.120 -0.016 0.000 0.301 14 V C -0.751 175.239 176.094 -0.173 0.000 1.034 14 V CA -0.808 61.398 62.300 -0.156 0.000 0.865 14 V CB 2.120 33.867 31.823 -0.127 0.000 0.995 14 V HN 0.838 nan 8.190 nan 0.000 0.424 15 K N 3.597 123.920 120.400 -0.129 0.000 2.376 15 K HA 0.809 5.120 4.320 -0.016 0.000 0.257 15 K C -1.749 174.802 176.600 -0.081 0.000 0.939 15 K CA -0.470 55.751 56.287 -0.110 0.000 0.809 15 K CB 2.095 34.543 32.500 -0.086 0.000 1.121 15 K HN 0.489 nan 8.250 nan 0.000 0.425 16 V N 5.707 125.569 119.914 -0.087 0.000 2.531 16 V HA 0.460 4.570 4.120 -0.016 0.000 0.301 16 V C -0.562 175.495 176.094 -0.062 0.000 1.034 16 V CA -0.902 61.346 62.300 -0.087 0.000 0.865 16 V CB 1.476 33.207 31.823 -0.153 0.000 0.995 16 V HN 0.689 nan 8.190 nan 0.000 0.424 17 L N 3.128 124.342 121.223 -0.014 0.000 2.346 17 L HA 0.602 4.932 4.340 -0.016 0.000 0.274 17 L C -0.504 176.416 176.870 0.083 0.000 1.007 17 L CA -0.602 54.256 54.840 0.030 0.000 0.818 17 L CB 2.116 44.205 42.059 0.049 0.000 1.284 17 L HN 0.571 nan 8.230 nan 0.000 0.424 18 D N 1.858 122.340 120.400 0.136 0.000 2.380 18 D HA 0.285 4.915 4.640 -0.016 0.000 0.230 18 D C 0.558 177.026 176.300 0.280 0.000 1.154 18 D CA -0.231 53.947 54.000 0.298 0.000 0.859 18 D CB 1.988 43.002 40.800 0.357 0.000 1.045 18 D HN 0.608 nan 8.370 nan 0.000 0.495 19 A N 3.383 126.374 122.820 0.285 0.000 2.167 19 A HA 0.024 4.334 4.320 -0.016 0.000 0.214 19 A C 1.948 179.624 177.584 0.153 0.000 1.151 19 A CA 0.404 52.546 52.037 0.175 0.000 0.735 19 A CB 0.088 19.169 19.000 0.137 0.000 0.802 19 A HN 0.489 nan 8.150 nan 0.000 0.467 20 V N -0.241 119.808 119.914 0.225 0.000 2.346 20 V HA -0.135 3.975 4.120 -0.016 0.000 0.244 20 V C 2.305 178.497 176.094 0.162 0.000 1.037 20 V CA 1.920 64.318 62.300 0.162 0.000 1.029 20 V CB -0.635 31.282 31.823 0.158 0.000 0.663 20 V HN 0.529 nan 8.190 nan 0.000 0.454 21 R N 0.176 120.805 120.500 0.215 0.000 2.312 21 R HA 0.320 4.650 4.340 -0.016 0.000 0.205 21 R C 1.279 177.647 176.300 0.113 0.000 0.904 21 R CA 0.583 56.772 56.100 0.147 0.000 1.052 21 R CB 0.313 30.702 30.300 0.147 0.000 1.014 21 R HN 0.543 nan 8.270 nan 0.000 0.503 22 G N 2.145 111.018 108.800 0.121 0.000 2.351 22 G HA2 -0.283 3.668 3.960 -0.016 0.000 0.297 22 G HA3 -0.283 3.668 3.960 -0.016 0.000 0.297 22 G C -0.198 174.751 174.900 0.081 0.000 1.054 22 G CA 0.564 45.717 45.100 0.090 0.000 1.123 22 G HN 0.427 nan 8.290 nan 0.000 0.512 23 S N -1.083 114.676 115.700 0.098 0.000 2.607 23 S HA 0.895 5.356 4.470 -0.016 0.000 0.273 23 S C -3.021 171.624 174.600 0.074 0.000 1.148 23 S CA -1.505 56.743 58.200 0.080 0.000 0.833 23 S CB 3.234 66.485 63.200 0.086 0.000 1.130 23 S HN 0.173 nan 8.310 nan 0.000 0.470 24 P HA 0.343 nan 4.420 nan 0.000 0.271 24 P C -0.853 176.467 177.300 0.034 0.000 1.218 24 P CA -0.102 63.014 63.100 0.027 0.000 0.780 24 P CB 0.252 31.960 31.700 0.015 0.000 0.901 25 A N 4.242 127.047 122.820 -0.025 0.000 2.310 25 A HA 0.435 4.745 4.320 -0.016 0.000 0.300 25 A C 0.178 177.713 177.584 -0.081 0.000 1.269 25 A CA -0.462 51.517 52.037 -0.097 0.000 0.909 25 A CB -0.744 18.029 19.000 -0.378 0.000 1.144 25 A HN 0.453 nan 8.150 nan 0.000 0.540 26 I N 2.330 122.911 120.570 0.017 0.000 2.392 26 I HA 0.244 4.404 4.170 -0.016 0.000 0.295 26 I C 0.149 176.267 176.117 0.002 0.000 0.985 26 I CA -0.603 60.700 61.300 0.004 0.000 1.221 26 I CB 1.152 39.166 38.000 0.023 0.000 1.366 26 I HN 0.734 nan 8.210 nan 0.000 0.467 27 N N 2.670 121.354 118.700 -0.028 0.000 2.747 27 N HA -0.132 4.598 4.740 -0.016 0.000 0.249 27 N C -0.822 174.659 175.510 -0.049 0.000 1.107 27 N CA 0.403 53.434 53.050 -0.032 0.000 0.707 27 N CB -0.984 37.496 38.487 -0.012 0.000 1.054 27 N HN 0.245 nan 8.380 nan 0.000 0.555 28 V N 0.455 120.311 119.914 -0.097 0.000 2.439 28 V HA 0.623 4.733 4.120 -0.016 0.000 0.282 28 V C 0.992 177.001 176.094 -0.141 0.000 1.039 28 V CA -0.822 61.393 62.300 -0.142 0.000 0.913 28 V CB 1.672 33.327 31.823 -0.281 0.000 0.983 28 V HN 0.361 nan 8.190 nan 0.000 0.460 29 A N 5.028 127.772 122.820 -0.126 0.000 2.425 29 A HA 0.605 4.916 4.320 -0.016 0.000 0.249 29 A C -0.360 177.099 177.584 -0.207 0.000 1.084 29 A CA -0.121 51.813 52.037 -0.171 0.000 0.781 29 A CB 0.374 19.293 19.000 -0.136 0.000 1.019 29 A HN 0.745 nan 8.150 nan 0.000 0.490 30 V N 4.454 124.187 119.914 -0.302 0.000 2.577 30 V HA 0.357 4.467 4.120 -0.016 0.000 0.303 30 V C -0.689 175.161 176.094 -0.406 0.000 1.042 30 V CA -0.652 61.496 62.300 -0.254 0.000 0.872 30 V CB 1.648 33.367 31.823 -0.174 0.000 0.998 30 V HN 0.956 nan 8.190 nan 0.000 0.423 31 H N 2.956 121.953 119.070 -0.121 0.000 2.466 31 H HA 0.660 5.206 4.556 -0.016 0.000 0.338 31 H C -0.924 174.242 175.328 -0.270 0.000 1.091 31 H CA -0.443 55.458 56.048 -0.246 0.000 1.207 31 H CB 2.465 32.081 29.762 -0.243 0.000 1.466 31 H HN 0.404 nan 8.280 nan 0.000 0.493 32 V N 4.610 124.386 119.914 -0.230 0.000 2.513 32 V HA 0.364 4.475 4.120 -0.016 0.000 0.299 32 V C -0.499 175.427 176.094 -0.279 0.000 1.035 32 V CA -0.617 61.635 62.300 -0.081 0.000 0.889 32 V CB 1.180 33.106 31.823 0.171 0.000 0.988 32 V HN 0.484 nan 8.190 nan 0.000 0.440 33 F N 2.516 122.540 119.950 0.124 0.000 2.593 33 F HA 0.740 5.258 4.527 -0.015 0.000 0.320 33 F C 0.118 175.994 175.800 0.127 0.000 1.060 33 F CA -0.805 57.290 58.000 0.158 0.000 0.940 33 F CB 2.000 41.026 39.000 0.044 0.000 1.268 33 F HN 0.313 nan 8.300 nan 0.000 0.475 34 R N 1.748 122.418 120.500 0.283 0.000 2.621 34 R HA 0.360 4.691 4.340 -0.016 0.000 0.292 34 R C -0.999 175.284 176.300 -0.029 0.000 0.969 34 R CA -0.932 55.036 56.100 -0.219 0.000 0.887 34 R CB 1.391 31.270 30.300 -0.702 0.000 1.180 34 R HN 0.424 nan 8.270 nan 0.000 0.450 35 K N 2.417 122.658 120.400 -0.264 0.000 2.416 35 K HA 0.187 4.497 4.320 -0.016 0.000 0.283 35 K C -0.532 175.874 176.600 -0.324 0.000 1.037 35 K CA 0.183 56.156 56.287 -0.523 0.000 0.995 35 K CB 1.225 33.291 32.500 -0.723 0.000 0.938 35 K HN 0.708 nan 8.250 nan 0.000 0.475 36 A N 2.739 125.404 122.820 -0.258 0.000 2.264 36 A HA 0.538 4.848 4.320 -0.016 0.000 0.304 36 A C 1.312 178.795 177.584 -0.168 0.000 1.100 36 A CA 0.272 52.214 52.037 -0.158 0.000 0.839 36 A CB 0.639 19.589 19.000 -0.083 0.000 1.121 36 A HN 0.747 nan 8.150 nan 0.000 0.496 37 A N 0.647 123.396 122.820 -0.117 0.000 1.915 37 A HA -0.241 4.069 4.320 -0.016 0.000 0.220 37 A C 1.387 178.905 177.584 -0.111 0.000 1.198 37 A CA 2.471 54.446 52.037 -0.104 0.000 0.647 37 A CB -0.842 18.115 19.000 -0.070 0.000 0.825 37 A HN 0.963 nan 8.150 nan 0.000 0.456 38 D N -1.903 118.436 120.400 -0.103 0.000 2.323 38 D HA 0.042 4.673 4.640 -0.016 0.000 0.239 38 D C 0.267 176.487 176.300 -0.134 0.000 1.129 38 D CA 0.768 54.709 54.000 -0.098 0.000 0.865 38 D CB -0.340 40.417 40.800 -0.071 0.000 0.913 38 D HN 0.374 nan 8.370 nan 0.000 0.517 39 D N -0.385 119.900 120.400 -0.192 0.000 2.981 39 D HA -0.165 4.465 4.640 -0.016 0.000 0.223 39 D C -0.657 175.457 176.300 -0.310 0.000 1.151 39 D CA 1.353 55.194 54.000 -0.264 0.000 0.827 39 D CB -1.595 39.091 40.800 -0.191 0.000 1.101 39 D HN 0.530 nan 8.370 nan 0.000 0.426 40 T N -3.165 111.228 114.554 -0.270 0.000 2.925 40 T HA 0.614 4.955 4.350 -0.016 0.000 0.285 40 T C 0.243 174.771 174.700 -0.287 0.000 1.021 40 T CA -0.812 61.145 62.100 -0.238 0.000 1.042 40 T CB 0.947 69.764 68.868 -0.086 0.000 1.037 40 T HN 0.200 nan 8.240 nan 0.000 0.481 41 W N 1.523 122.764 121.300 -0.099 0.000 2.388 41 W HA 0.364 5.017 4.660 -0.011 0.000 0.308 41 W C 0.794 177.370 176.519 0.095 0.000 1.263 41 W CA -0.552 56.749 57.345 -0.073 0.000 1.286 41 W CB 0.453 29.715 29.460 -0.330 0.000 1.294 41 W HN 0.761 nan 8.180 nan 0.000 0.493 42 E N 5.993 126.428 120.200 0.393 0.000 2.174 42 E HA 0.270 4.611 4.350 -0.016 0.000 0.282 42 E C -2.158 174.714 176.600 0.452 0.000 0.992 42 E CA -2.443 54.157 56.400 0.332 0.000 0.803 42 E CB 1.083 30.891 29.700 0.181 0.000 1.090 42 E HN 0.012 nan 8.360 nan 0.000 0.396 43 P HA -0.034 nan 4.420 nan 0.000 0.266 43 P C -0.939 176.438 177.300 0.128 0.000 1.195 43 P CA 0.377 63.529 63.100 0.086 0.000 0.768 43 P CB 0.326 32.056 31.700 0.050 0.000 0.838 44 F N 2.611 122.489 119.950 -0.120 0.000 2.496 44 F HA 0.591 5.112 4.527 -0.009 0.000 0.274 44 F C -0.125 175.659 175.800 -0.025 0.000 0.924 44 F CA 0.552 58.554 58.000 0.003 0.000 1.147 44 F CB 0.438 39.513 39.000 0.125 0.000 0.969 44 F HN 0.402 nan 8.300 nan 0.000 0.749 45 A N -0.138 122.617 122.820 -0.109 0.000 2.597 45 A HA 0.648 4.958 4.320 -0.016 0.000 0.292 45 A C -1.059 176.439 177.584 -0.143 0.000 1.057 45 A CA 0.100 52.032 52.037 -0.176 0.000 0.674 45 A CB 0.566 19.458 19.000 -0.179 0.000 1.278 45 A HN 0.589 nan 8.150 nan 0.000 0.416 46 S N -0.486 115.121 115.700 -0.155 0.000 2.656 46 S HA 1.009 5.469 4.470 -0.016 0.000 0.273 46 S C -0.096 174.395 174.600 -0.181 0.000 1.168 46 S CA 0.109 58.186 58.200 -0.205 0.000 0.817 46 S CB 1.116 64.178 63.200 -0.231 0.000 1.146 46 S HN 2.790 nan 8.310 nan 0.000 0.475 47 G N 0.097 108.767 108.800 -0.217 0.000 2.317 47 G HA2 0.475 4.425 3.960 -0.016 0.000 0.293 47 G HA3 0.475 4.425 3.960 -0.016 0.000 0.293 47 G C -2.401 172.399 174.900 -0.168 0.000 1.287 47 G CA -0.907 44.098 45.100 -0.159 0.000 0.850 47 G HN 0.719 nan 8.290 nan 0.000 0.515 48 K N 0.355 120.683 120.400 -0.121 0.000 2.375 48 K HA 0.617 4.927 4.320 -0.016 0.000 0.249 48 K C 0.051 176.594 176.600 -0.094 0.000 0.942 48 K CA -0.617 55.603 56.287 -0.112 0.000 0.806 48 K CB 2.131 34.580 32.500 -0.085 0.000 1.227 48 K HN 0.855 nan 8.250 nan 0.000 0.430 49 T N -0.846 113.647 114.554 -0.102 0.000 2.932 49 T HA 0.059 4.400 4.350 -0.016 0.000 0.312 49 T C 0.853 175.521 174.700 -0.054 0.000 1.071 49 T CA -0.614 61.431 62.100 -0.091 0.000 1.128 49 T CB 0.821 69.623 68.868 -0.111 0.000 0.984 49 T HN 0.592 nan 8.240 nan 0.000 0.549 50 S N 1.451 117.130 115.700 -0.034 0.000 2.632 50 S HA 0.219 4.679 4.470 -0.016 0.000 0.267 50 S C 1.084 175.682 174.600 -0.005 0.000 1.193 50 S CA -0.753 57.444 58.200 -0.004 0.000 1.003 50 S CB 0.275 63.497 63.200 0.037 0.000 1.073 50 S HN 0.787 nan 8.310 nan 0.000 0.553 51 E N 0.433 120.637 120.200 0.006 0.000 2.338 51 E HA -0.074 4.266 4.350 -0.016 0.000 0.197 51 E C 1.492 178.098 176.600 0.011 0.000 1.007 51 E CA 1.140 57.544 56.400 0.007 0.000 0.849 51 E CB -0.156 29.549 29.700 0.007 0.000 0.774 51 E HN 0.746 nan 8.360 nan 0.000 0.506 52 S N -1.290 114.420 115.700 0.017 0.000 2.557 52 S HA 0.272 4.732 4.470 -0.016 0.000 0.223 52 S C 1.357 175.957 174.600 0.000 0.000 0.969 52 S CA 0.164 58.375 58.200 0.019 0.000 0.927 52 S CB 0.806 64.031 63.200 0.041 0.000 0.806 52 S HN 0.286 nan 8.310 nan 0.000 0.489 53 G N 0.727 109.516 108.800 -0.019 0.000 2.143 53 G HA2 -0.220 3.730 3.960 -0.016 0.000 0.249 53 G HA3 -0.220 3.730 3.960 -0.016 0.000 0.249 53 G C -0.354 174.495 174.900 -0.085 0.000 0.981 53 G CA 0.110 45.178 45.100 -0.052 0.000 0.665 53 G HN 0.622 nan 8.290 nan 0.000 0.528 54 E N -0.694 119.455 120.200 -0.084 0.000 2.207 54 E HA 0.707 5.047 4.350 -0.016 0.000 0.270 54 E C -0.516 175.951 176.600 -0.222 0.000 0.927 54 E CA -0.869 55.414 56.400 -0.194 0.000 0.799 54 E CB 2.358 31.928 29.700 -0.217 0.000 1.172 54 E HN 0.136 nan 8.360 nan 0.000 0.404 55 L N 3.762 124.787 121.223 -0.329 0.000 2.377 55 L HA 0.343 4.673 4.340 -0.016 0.000 0.270 55 L C -0.864 175.823 176.870 -0.305 0.000 0.991 55 L CA -0.465 54.239 54.840 -0.228 0.000 0.851 55 L CB 0.479 42.436 42.059 -0.170 0.000 1.218 55 L HN 0.586 nan 8.230 nan 0.000 0.420 56 H N 2.481 121.512 119.070 -0.066 0.000 2.615 56 H HA 0.359 4.906 4.556 -0.015 0.000 0.346 56 H C 0.723 176.011 175.328 -0.068 0.000 1.200 56 H CA 0.198 56.208 56.048 -0.063 0.000 1.264 56 H CB 2.077 31.809 29.762 -0.051 0.000 1.699 56 H HN 0.753 nan 8.280 nan 0.000 0.567 57 G N 0.925 109.766 108.800 0.068 0.000 2.176 57 G HA2 -0.258 3.693 3.960 -0.016 0.000 0.252 57 G HA3 -0.258 3.693 3.960 -0.016 0.000 0.252 57 G C 0.981 175.856 174.900 -0.042 0.000 1.024 57 G CA 0.568 45.671 45.100 0.006 0.000 0.755 57 G HN 0.528 nan 8.290 nan 0.000 0.507 58 L N -1.192 119.992 121.223 -0.064 0.000 2.056 58 L HA 0.189 4.519 4.340 -0.016 0.000 0.207 58 L C 1.776 178.573 176.870 -0.122 0.000 1.078 58 L CA 1.995 56.779 54.840 -0.094 0.000 0.749 58 L CB -0.034 41.972 42.059 -0.088 0.000 0.901 58 L HN 0.455 nan 8.230 nan 0.000 0.433 59 T N -2.126 112.371 114.554 -0.095 0.000 2.778 59 T HA 0.412 4.752 4.350 -0.016 0.000 0.293 59 T C -0.781 173.914 174.700 -0.008 0.000 1.144 59 T CA -0.433 61.622 62.100 -0.074 0.000 1.010 59 T CB 1.672 70.570 68.868 0.049 0.000 1.325 59 T HN 0.160 nan 8.240 nan 0.000 0.515 60 T N 0.097 114.682 114.554 0.051 0.000 2.925 60 T HA 0.418 4.758 4.350 -0.016 0.000 0.285 60 T C 1.445 176.246 174.700 0.170 0.000 1.021 60 T CA -0.409 61.740 62.100 0.081 0.000 1.042 60 T CB 1.571 70.475 68.868 0.059 0.000 1.037 60 T HN 0.741 nan 8.240 nan 0.000 0.481 61 E N 1.825 122.117 120.200 0.154 0.000 2.113 61 E HA -0.373 3.968 4.350 -0.016 0.000 0.210 61 E C 1.411 178.127 176.600 0.193 0.000 1.040 61 E CA 2.251 58.764 56.400 0.188 0.000 0.847 61 E CB -0.639 29.137 29.700 0.126 0.000 0.755 61 E HN 0.902 nan 8.360 nan 0.000 0.459 62 E N 0.711 120.998 120.200 0.145 0.000 2.047 62 E HA -0.146 4.195 4.350 -0.016 0.000 0.191 62 E C 2.206 178.910 176.600 0.173 0.000 0.987 62 E CA 1.374 57.851 56.400 0.128 0.000 0.799 62 E CB 0.052 29.806 29.700 0.089 0.000 0.752 62 E HN 0.446 nan 8.360 nan 0.000 0.449 63 E N -0.430 119.893 120.200 0.205 0.000 2.208 63 E HA -0.138 4.202 4.350 -0.016 0.000 0.193 63 E C 0.287 177.199 176.600 0.520 0.000 0.988 63 E CA 0.111 56.677 56.400 0.276 0.000 0.828 63 E CB -0.006 29.788 29.700 0.157 0.000 0.763 63 E HN 0.153 nan 8.360 nan 0.000 0.478 64 F N 2.832 122.966 119.950 0.306 0.000 2.659 64 F HA 0.078 4.596 4.527 -0.015 0.000 0.360 64 F C 0.313 176.229 175.800 0.193 0.000 1.218 64 F CA -1.146 57.031 58.000 0.295 0.000 1.317 64 F CB -0.550 38.550 39.000 0.167 0.000 1.697 64 F HN -0.316 nan 8.300 nan 0.000 0.637 65 V N 1.448 121.458 119.914 0.160 0.000 3.385 65 V HA 0.264 4.374 4.120 -0.016 0.000 0.301 65 V C 0.565 176.604 176.094 -0.093 0.000 1.082 65 V CA -0.971 61.341 62.300 0.020 0.000 1.085 65 V CB 0.654 32.522 31.823 0.074 0.000 1.152 65 V HN 0.530 nan 8.190 nan 0.000 0.465 66 E N 1.710 121.861 120.200 -0.081 0.000 2.442 66 E HA 0.454 4.795 4.350 -0.016 0.000 0.262 66 E C 0.038 176.595 176.600 -0.073 0.000 1.004 66 E CA 0.784 57.136 56.400 -0.079 0.000 0.928 66 E CB 0.327 29.996 29.700 -0.051 0.000 0.937 66 E HN 1.719 nan 8.360 nan 0.000 0.446 67 G N 2.162 110.920 108.800 -0.070 0.000 2.341 67 G HA2 0.240 4.190 3.960 -0.016 0.000 0.293 67 G HA3 0.240 4.190 3.960 -0.016 0.000 0.293 67 G C -1.135 173.631 174.900 -0.223 0.000 1.298 67 G CA -0.640 44.334 45.100 -0.211 0.000 0.868 67 G HN 0.507 nan 8.290 nan 0.000 0.540 68 I N 0.634 121.003 120.570 -0.336 0.000 2.359 68 I HA 0.471 4.631 4.170 -0.016 0.000 0.294 68 I C -0.898 175.025 176.117 -0.323 0.000 0.987 68 I CA -0.607 60.560 61.300 -0.222 0.000 1.225 68 I CB 1.408 39.329 38.000 -0.132 0.000 1.366 68 I HN 0.399 nan 8.210 nan 0.000 0.466 69 Y N 4.820 124.907 120.300 -0.355 0.000 2.429 69 Y HA 0.448 4.989 4.550 -0.015 0.000 0.342 69 Y C -0.018 175.682 175.900 -0.333 0.000 1.004 69 Y CA -0.791 57.060 58.100 -0.414 0.000 1.075 69 Y CB 1.974 39.843 38.460 -0.986 0.000 1.214 69 Y HN 0.398 nan 8.280 nan 0.000 0.455 70 K N 2.204 122.506 120.400 -0.164 0.000 2.376 70 K HA 0.704 5.015 4.320 -0.016 0.000 0.257 70 K C -1.911 174.669 176.600 -0.033 0.000 0.939 70 K CA -0.621 55.469 56.287 -0.328 0.000 0.809 70 K CB 1.323 33.142 32.500 -1.135 0.000 1.121 70 K HN 0.529 nan 8.250 nan 0.000 0.425 71 V N 4.381 124.324 119.914 0.048 0.000 2.370 71 V HA 0.250 4.361 4.120 -0.016 0.000 0.279 71 V C -0.516 175.585 176.094 0.011 0.000 1.029 71 V CA -0.570 61.777 62.300 0.079 0.000 0.870 71 V CB 1.304 33.200 31.823 0.123 0.000 0.984 71 V HN 0.802 nan 8.190 nan 0.000 0.451 72 E N 5.444 125.662 120.200 0.030 0.000 2.129 72 E HA 0.507 4.848 4.350 -0.016 0.000 0.268 72 E C -1.066 175.541 176.600 0.011 0.000 0.900 72 E CA -0.450 55.945 56.400 -0.008 0.000 0.755 72 E CB 2.293 31.951 29.700 -0.070 0.000 1.117 72 E HN 0.552 nan 8.360 nan 0.000 0.410 73 I N 2.396 122.965 120.570 -0.002 0.000 2.339 73 I HA 0.124 4.285 4.170 -0.016 0.000 0.290 73 I C -0.065 176.076 176.117 0.040 0.000 0.994 73 I CA -0.693 60.586 61.300 -0.035 0.000 1.191 73 I CB 1.218 39.153 38.000 -0.109 0.000 1.343 73 I HN 0.411 nan 8.210 nan 0.000 0.458 74 D N 4.021 124.456 120.400 0.059 0.000 2.312 74 D HA 0.178 4.808 4.640 -0.016 0.000 0.252 74 D C 0.856 177.135 176.300 -0.034 0.000 1.150 74 D CA -0.050 54.019 54.000 0.116 0.000 0.870 74 D CB 0.989 41.883 40.800 0.158 0.000 1.153 74 D HN 0.673 nan 8.370 nan 0.000 0.457 75 T N 0.200 114.730 114.554 -0.040 0.000 3.043 75 T HA 0.072 4.412 4.350 -0.016 0.000 0.272 75 T C 1.565 176.273 174.700 0.013 0.000 0.990 75 T CA -0.359 61.707 62.100 -0.057 0.000 0.897 75 T CB 0.030 68.938 68.868 0.066 0.000 1.111 75 T HN 0.346 nan 8.240 nan 0.000 0.529 76 K N 3.324 123.702 120.400 -0.037 0.000 2.032 76 K HA -0.195 4.115 4.320 -0.016 0.000 0.218 76 K C 1.946 178.566 176.600 0.032 0.000 1.054 76 K CA 2.503 58.766 56.287 -0.040 0.000 0.941 76 K CB -0.420 32.033 32.500 -0.077 0.000 0.720 76 K HN 0.456 nan 8.250 nan 0.000 0.449 77 S N -1.524 114.192 115.700 0.026 0.000 2.650 77 S HA 0.077 4.537 4.470 -0.016 0.000 0.240 77 S C 1.348 175.948 174.600 -0.000 0.000 1.007 77 S CA -0.532 57.684 58.200 0.028 0.000 0.984 77 S CB -0.264 62.939 63.200 0.006 0.000 0.910 77 S HN 0.429 nan 8.310 nan 0.000 0.509 78 Y N 1.947 122.144 120.300 -0.171 0.000 2.207 78 Y HA -0.016 4.525 4.550 -0.015 0.000 0.287 78 Y C 1.123 176.806 175.900 -0.361 0.000 1.156 78 Y CA 1.649 59.522 58.100 -0.378 0.000 1.182 78 Y CB -0.089 37.947 38.460 -0.705 0.000 0.979 78 Y HN 0.439 nan 8.280 nan 0.000 0.521 79 W N 0.561 121.856 121.300 -0.007 0.000 3.194 79 W HA 0.192 4.841 4.660 -0.018 0.000 0.408 79 W C 1.670 178.155 176.519 -0.057 0.000 1.072 79 W CA -0.286 57.011 57.345 -0.081 0.000 1.953 79 W CB -0.234 29.243 29.460 0.029 0.000 1.091 79 W HN 0.103 nan 8.180 nan 0.000 0.699 80 K N 1.909 122.357 120.400 0.080 0.000 2.089 80 K HA -0.226 4.085 4.320 -0.016 0.000 0.210 80 K C 2.144 178.767 176.600 0.038 0.000 1.048 80 K CA 2.409 58.727 56.287 0.053 0.000 0.926 80 K CB -0.142 32.362 32.500 0.007 0.000 0.714 80 K HN 0.013 nan 8.250 nan 0.000 0.448 81 A N 0.084 122.904 122.820 -0.000 0.000 2.121 81 A HA -0.046 4.265 4.320 -0.016 0.000 0.218 81 A C 1.824 179.428 177.584 0.034 0.000 1.154 81 A CA 1.050 53.084 52.037 -0.004 0.000 0.679 81 A CB -0.367 18.603 19.000 -0.050 0.000 0.795 81 A HN 0.329 nan 8.150 nan 0.000 0.458 82 L N -1.920 119.353 121.223 0.083 0.000 2.529 82 L HA 0.217 4.548 4.340 -0.016 0.000 0.223 82 L C 1.673 178.586 176.870 0.072 0.000 1.113 82 L CA 0.597 55.492 54.840 0.091 0.000 0.861 82 L CB -0.036 42.105 42.059 0.138 0.000 1.012 82 L HN 0.540 nan 8.230 nan 0.000 0.461 83 G N 0.899 109.744 108.800 0.076 0.000 2.141 83 G HA2 -0.232 3.719 3.960 -0.016 0.000 0.231 83 G HA3 -0.232 3.719 3.960 -0.016 0.000 0.231 83 G C 0.097 175.042 174.900 0.075 0.000 0.984 83 G CA -0.269 44.867 45.100 0.060 0.000 0.660 83 G HN 0.240 nan 8.290 nan 0.000 0.525 84 I N 1.032 121.668 120.570 0.110 0.000 2.465 84 I HA 0.468 4.628 4.170 -0.016 0.000 0.291 84 I C 0.267 176.478 176.117 0.157 0.000 1.014 84 I CA -0.781 60.595 61.300 0.127 0.000 1.093 84 I CB 2.016 40.080 38.000 0.106 0.000 1.267 84 I HN 0.112 nan 8.210 nan 0.000 0.431 85 S N 7.993 123.784 115.700 0.152 0.000 2.465 85 S HA 0.429 4.890 4.470 -0.016 0.000 0.279 85 S C -2.066 172.600 174.600 0.109 0.000 1.201 85 S CA -1.185 57.094 58.200 0.130 0.000 1.053 85 S CB 0.571 63.842 63.200 0.117 0.000 0.953 85 S HN 0.404 nan 8.310 nan 0.000 0.488 86 P HA 0.189 nan 4.420 nan 0.000 0.282 86 P C 1.159 178.190 177.300 -0.448 0.000 1.287 86 P CA -0.585 62.357 63.100 -0.264 0.000 0.792 86 P CB 0.452 32.153 31.700 0.001 0.000 1.163 87 M N -1.782 117.355 119.600 -0.772 0.000 2.296 87 M HA 0.006 4.476 4.480 -0.016 0.000 0.265 87 M C 0.192 176.473 176.300 -0.030 0.000 1.064 87 M CA 1.669 56.685 55.300 -0.472 0.000 1.109 87 M CB -0.596 31.780 32.600 -0.373 0.000 1.396 87 M HN 0.377 nan 8.290 nan 0.000 0.430 88 H N 0.080 119.074 119.070 -0.126 0.000 3.037 88 H HA 0.192 4.740 4.556 -0.014 0.000 0.336 88 H C -0.213 175.052 175.328 -0.105 0.000 1.323 88 H CA -0.442 55.560 56.048 -0.077 0.000 1.159 88 H CB 1.101 30.847 29.762 -0.026 0.000 1.882 88 H HN 0.168 nan 8.280 nan 0.000 0.535 89 E N 1.081 120.701 120.200 -0.967 0.000 2.427 89 E HA -0.016 4.324 4.350 -0.016 0.000 0.196 89 E C -0.385 175.773 176.600 -0.736 0.000 1.028 89 E CA 0.754 56.699 56.400 -0.757 0.000 0.864 89 E CB 0.403 29.613 29.700 -0.818 0.000 0.813 89 E HN 0.602 nan 8.360 nan 0.000 0.514 90 H N -0.324 118.534 119.070 -0.352 0.000 2.865 90 H HA 0.648 5.194 4.556 -0.016 0.000 0.372 90 H C -1.012 174.340 175.328 0.039 0.000 1.173 90 H CA -0.735 55.274 56.048 -0.065 0.000 1.147 90 H CB 1.856 31.628 29.762 0.016 0.000 1.805 90 H HN 0.152 nan 8.280 nan 0.000 0.553 91 A N 1.557 124.413 122.820 0.060 0.000 2.276 91 A HA 0.513 4.823 4.320 -0.016 0.000 0.316 91 A C -0.567 176.909 177.584 -0.180 0.000 1.229 91 A CA -0.534 51.383 52.037 -0.199 0.000 0.851 91 A CB 0.390 19.170 19.000 -0.368 0.000 1.165 91 A HN 0.751 nan 8.150 nan 0.000 0.513 92 E N 0.650 120.741 120.200 -0.182 0.000 2.212 92 E HA 0.632 4.972 4.350 -0.016 0.000 0.268 92 E C -1.227 175.350 176.600 -0.038 0.000 0.902 92 E CA -0.420 55.937 56.400 -0.071 0.000 0.779 92 E CB 2.396 32.089 29.700 -0.011 0.000 1.172 92 E HN 0.386 nan 8.360 nan 0.000 0.409 93 V N 2.634 122.556 119.914 0.013 0.000 2.686 93 V HA 0.434 4.544 4.120 -0.016 0.000 0.306 93 V C -0.854 175.329 176.094 0.148 0.000 1.065 93 V CA -0.919 61.451 62.300 0.116 0.000 0.894 93 V CB 1.934 33.846 31.823 0.147 0.000 1.004 93 V HN 0.423 nan 8.190 nan 0.000 0.424 94 V N 5.464 125.484 119.914 0.176 0.000 2.459 94 V HA 0.686 4.796 4.120 -0.016 0.000 0.295 94 V C -0.575 175.696 176.094 0.295 0.000 1.029 94 V CA -0.501 61.901 62.300 0.169 0.000 0.874 94 V CB 1.387 33.304 31.823 0.156 0.000 0.985 94 V HN 0.818 nan 8.190 nan 0.000 0.438 95 F N 1.117 121.157 119.950 0.150 0.000 2.599 95 F HA 0.805 5.324 4.527 -0.013 0.000 0.311 95 F C -0.223 175.669 175.800 0.154 0.000 1.076 95 F CA -0.833 57.254 58.000 0.144 0.000 0.937 95 F CB 1.508 40.588 39.000 0.133 0.000 1.282 95 F HN 0.287 nan 8.300 nan 0.000 0.460 96 T N 2.602 117.299 114.554 0.238 0.000 2.767 96 T HA 0.694 5.034 4.350 -0.016 0.000 0.288 96 T C -0.139 174.703 174.700 0.236 0.000 0.963 96 T CA -0.278 61.901 62.100 0.130 0.000 1.019 96 T CB 0.980 69.916 68.868 0.112 0.000 0.923 96 T HN 0.915 nan 8.240 nan 0.000 0.468 97 A N 3.624 126.503 122.820 0.098 0.000 2.305 97 A HA 0.649 4.959 4.320 -0.016 0.000 0.322 97 A C 0.561 178.178 177.584 0.055 0.000 1.187 97 A CA -0.783 51.277 52.037 0.038 0.000 0.825 97 A CB -0.120 18.661 19.000 -0.365 0.000 1.164 97 A HN 1.010 nan 8.150 nan 0.000 0.498 98 N N 1.125 119.955 118.700 0.216 0.000 2.727 98 N HA -0.121 4.609 4.740 -0.016 0.000 0.251 98 N C -0.620 174.923 175.510 0.055 0.000 1.040 98 N CA 0.770 53.896 53.050 0.126 0.000 0.712 98 N CB -0.335 38.113 38.487 -0.065 0.000 0.912 98 N HN 0.735 nan 8.380 nan 0.000 0.545 99 D N -0.438 120.008 120.400 0.076 0.000 2.370 99 D HA 0.093 4.723 4.640 -0.016 0.000 0.230 99 D C 0.108 176.430 176.300 0.036 0.000 1.143 99 D CA 0.463 54.489 54.000 0.043 0.000 0.834 99 D CB 0.484 41.310 40.800 0.042 0.000 0.944 99 D HN 0.200 nan 8.370 nan 0.000 0.504 100 S N -0.268 115.455 115.700 0.039 0.000 3.078 100 S HA 0.478 4.939 4.470 -0.016 0.000 0.248 100 S C 0.530 175.146 174.600 0.027 0.000 0.857 100 S CA -0.133 58.085 58.200 0.029 0.000 1.139 100 S CB 1.579 64.796 63.200 0.029 0.000 1.186 100 S HN 0.527 nan 8.310 nan 0.000 0.567 101 G N 2.737 111.555 108.800 0.029 0.000 2.342 101 G HA2 0.001 3.952 3.960 -0.016 0.000 0.220 101 G HA3 0.001 3.952 3.960 -0.016 0.000 0.220 101 G C -3.455 171.471 174.900 0.042 0.000 1.243 101 G CA -0.849 44.269 45.100 0.030 0.000 1.083 101 G HN 0.169 nan 8.290 nan 0.000 0.500 102 P HA 0.674 nan 4.420 nan 0.000 0.292 102 P C -0.984 176.363 177.300 0.078 0.000 1.283 102 P CA -0.421 62.724 63.100 0.075 0.000 0.835 102 P CB 1.446 33.192 31.700 0.076 0.000 1.017 103 R N 1.896 122.475 120.500 0.132 0.000 2.673 103 R HA 0.395 4.726 4.340 -0.016 0.000 0.281 103 R C 0.323 176.744 176.300 0.202 0.000 0.991 103 R CA -0.796 55.350 56.100 0.077 0.000 0.896 103 R CB 2.549 32.817 30.300 -0.053 0.000 1.201 103 R HN 0.644 nan 8.270 nan 0.000 0.457 104 R N 1.082 121.630 120.500 0.081 0.000 2.457 104 R HA 0.474 4.805 4.340 -0.016 0.000 0.284 104 R C -0.941 175.340 176.300 -0.031 0.000 1.024 104 R CA -0.442 55.737 56.100 0.132 0.000 1.025 104 R CB 0.679 31.015 30.300 0.061 0.000 1.063 104 R HN 0.443 nan 8.270 nan 0.000 0.493 105 Y N 0.172 120.454 120.300 -0.030 0.000 2.376 105 Y HA 0.293 4.833 4.550 -0.017 0.000 0.340 105 Y C -0.276 175.503 175.900 -0.201 0.000 0.965 105 Y CA -0.595 57.417 58.100 -0.147 0.000 1.078 105 Y CB 2.862 41.166 38.460 -0.261 0.000 1.193 105 Y HN 0.582 nan 8.280 nan 0.000 0.452 106 T N 5.299 119.812 114.554 -0.069 0.000 2.786 106 T HA 0.457 4.797 4.350 -0.016 0.000 0.283 106 T C -0.577 174.054 174.700 -0.115 0.000 0.992 106 T CA -0.511 61.532 62.100 -0.094 0.000 0.954 106 T CB 0.363 69.186 68.868 -0.075 0.000 0.934 106 T HN 0.208 nan 8.240 nan 0.000 0.440 107 I N 3.504 123.991 120.570 -0.139 0.000 2.297 107 I HA 0.524 4.685 4.170 -0.016 0.000 0.291 107 I C 0.495 176.569 176.117 -0.071 0.000 1.033 107 I CA -1.202 60.028 61.300 -0.116 0.000 1.253 107 I CB 0.210 38.136 38.000 -0.122 0.000 1.396 107 I HN 0.661 nan 8.210 nan 0.000 0.476 108 A N 5.791 128.588 122.820 -0.039 0.000 2.318 108 A HA 0.903 5.213 4.320 -0.016 0.000 0.324 108 A C -0.278 177.314 177.584 0.013 0.000 1.170 108 A CA -0.516 51.508 52.037 -0.022 0.000 0.810 108 A CB 1.172 20.164 19.000 -0.015 0.000 1.198 108 A HN 0.791 nan 8.150 nan 0.000 0.484 109 A N 2.659 125.487 122.820 0.013 0.000 2.353 109 A HA 0.706 5.017 4.320 -0.016 0.000 0.299 109 A C -0.887 176.738 177.584 0.068 0.000 1.089 109 A CA -0.449 51.620 52.037 0.052 0.000 0.736 109 A CB 0.618 19.617 19.000 -0.002 0.000 1.195 109 A HN 0.715 nan 8.150 nan 0.000 0.447 110 M N 2.981 122.653 119.600 0.120 0.000 2.101 110 M HA 0.467 4.937 4.480 -0.016 0.000 0.340 110 M C -0.731 175.687 176.300 0.197 0.000 1.057 110 M CA 0.253 55.631 55.300 0.129 0.000 0.984 110 M CB 0.997 33.660 32.600 0.104 0.000 1.560 110 M HN 0.532 nan 8.290 nan 0.000 0.435 111 L N 1.889 123.253 121.223 0.236 0.000 2.322 111 L HA 0.740 5.070 4.340 -0.016 0.000 0.281 111 L C -0.209 176.890 176.870 0.382 0.000 1.014 111 L CA -0.455 54.597 54.840 0.354 0.000 0.815 111 L CB 1.836 44.142 42.059 0.412 0.000 1.247 111 L HN 0.647 nan 8.230 nan 0.000 0.421 112 S N 2.101 117.867 115.700 0.110 0.000 2.634 112 S HA 0.456 4.916 4.470 -0.016 0.000 0.296 112 S C -2.047 172.125 174.600 -0.713 0.000 1.104 112 S CA -1.072 56.904 58.200 -0.373 0.000 0.920 112 S CB 2.322 65.416 63.200 -0.176 0.000 1.111 112 S HN 0.356 nan 8.310 nan 0.000 0.493 113 P HA -0.082 nan 4.420 nan 0.000 0.216 113 P C 0.010 177.036 177.300 -0.456 0.000 1.150 113 P CA 1.512 64.200 63.100 -0.687 0.000 0.843 113 P CB 0.033 31.486 31.700 -0.412 0.000 0.787 114 Y N -2.153 118.060 120.300 -0.145 0.000 2.696 114 Y HA 0.478 5.018 4.550 -0.016 0.000 0.260 114 Y C 0.592 176.484 175.900 -0.014 0.000 1.165 114 Y CA -0.118 57.958 58.100 -0.039 0.000 1.189 114 Y CB 0.705 39.135 38.460 -0.050 0.000 1.180 114 Y HN -0.185 nan 8.280 nan 0.000 0.538 115 S N 0.123 115.868 115.700 0.075 0.000 2.552 115 S HA 0.635 5.096 4.470 -0.016 0.000 0.272 115 S C -1.921 172.766 174.600 0.146 0.000 1.150 115 S CA -0.539 57.687 58.200 0.043 0.000 0.849 115 S CB 0.810 64.020 63.200 0.017 0.000 1.113 115 S HN 0.223 nan 8.310 nan 0.000 0.458 116 Y N -0.479 119.844 120.300 0.040 0.000 2.592 116 Y HA 0.817 5.355 4.550 -0.020 0.000 0.334 116 Y C -1.025 174.903 175.900 0.046 0.000 1.136 116 Y CA -0.903 57.230 58.100 0.054 0.000 1.042 116 Y CB 0.969 39.474 38.460 0.075 0.000 1.325 116 Y HN 0.418 nan 8.280 nan 0.000 0.457 117 S N 1.428 117.249 115.700 0.202 0.000 2.500 117 S HA 0.730 5.191 4.470 -0.016 0.000 0.301 117 S C -0.978 173.752 174.600 0.217 0.000 1.092 117 S CA -0.688 57.583 58.200 0.119 0.000 1.030 117 S CB 1.788 65.029 63.200 0.069 0.000 1.031 117 S HN 0.815 nan 8.310 nan 0.000 0.483 118 T N 1.862 116.531 114.554 0.192 0.000 2.912 118 T HA 0.686 5.026 4.350 -0.016 0.000 0.299 118 T C -1.313 173.449 174.700 0.103 0.000 1.052 118 T CA -0.280 61.922 62.100 0.170 0.000 0.996 118 T CB 1.456 70.468 68.868 0.240 0.000 1.070 118 T HN 0.501 nan 8.240 nan 0.000 0.465 119 T N 2.786 117.379 114.554 0.064 0.000 2.886 119 T HA 0.721 5.062 4.350 -0.016 0.000 0.292 119 T C -0.753 173.953 174.700 0.010 0.000 1.012 119 T CA -0.577 61.545 62.100 0.037 0.000 0.982 119 T CB 1.499 70.379 68.868 0.021 0.000 1.018 119 T HN 0.846 nan 8.240 nan 0.000 0.451 120 A N 2.792 125.615 122.820 0.006 0.000 2.252 120 A HA 0.680 4.990 4.320 -0.016 0.000 0.309 120 A C -0.208 177.342 177.584 -0.057 0.000 1.285 120 A CA -0.516 51.499 52.037 -0.036 0.000 0.900 120 A CB 0.263 19.263 19.000 -0.001 0.000 1.157 120 A HN 0.681 nan 8.150 nan 0.000 0.536 121 V N 4.025 123.886 119.914 -0.089 0.000 2.370 121 V HA 0.359 4.469 4.120 -0.016 0.000 0.279 121 V C -0.264 175.711 176.094 -0.199 0.000 1.029 121 V CA -0.316 61.920 62.300 -0.107 0.000 0.870 121 V CB 1.285 33.060 31.823 -0.079 0.000 0.984 121 V HN 0.594 nan 8.190 nan 0.000 0.451 122 V N 4.887 124.655 119.914 -0.244 0.000 2.407 122 V HA 0.618 4.729 4.120 -0.016 0.000 0.291 122 V C 0.199 176.137 176.094 -0.260 0.000 1.018 122 V CA -0.367 61.671 62.300 -0.437 0.000 0.842 122 V CB 1.893 33.402 31.823 -0.523 0.000 0.996 122 V HN 1.003 nan 8.190 nan 0.000 0.426 123 T N 1.632 116.049 114.554 -0.228 0.000 2.908 123 T HA 0.646 4.987 4.350 -0.016 0.000 0.290 123 T C -0.614 174.033 174.700 -0.088 0.000 1.034 123 T CA -0.735 61.292 62.100 -0.122 0.000 1.010 123 T CB 2.460 71.280 68.868 -0.080 0.000 1.068 123 T HN 0.639 nan 8.240 nan 0.000 0.481 124 N N 0.000 118.669 118.700 -0.051 0.000 1.763 124 N HA 0.000 4.730 4.740 -0.016 0.000 0.220 124 N CA 0.000 53.036 53.050 -0.024 0.000 0.885 124 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667