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 1nvj_1_E DATA FIRST_RESID 2 DATA SEQUENCE AETKIVVGPQ PFSVGEEYPW LAERDEDGAV VTFTGKVRNX XXXXXXNALT DATA SEQUENCE LEHYPGMTEK ALAEIVDEAR NRWPLGRVTV IHRIGELWPG DEIVFVGVTS DATA SEQUENCE AHRSSAFEAG QFIMDYLKTR APFWK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.618 177.584 0.057 0.000 1.274 2 A CA 0.000 52.043 52.037 0.010 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 3 E N 0.316 120.572 120.200 0.094 0.000 2.250 3 E HA 0.722 5.071 4.350 -0.002 0.000 0.265 3 E C -0.643 176.134 176.600 0.296 0.000 1.033 3 E CA -0.615 55.910 56.400 0.207 0.000 0.888 3 E CB 1.778 31.672 29.700 0.323 0.000 1.151 3 E HN 0.515 nan 8.360 nan 0.000 0.412 4 T N 1.556 116.269 114.554 0.266 0.000 2.841 4 T HA 0.267 4.616 4.350 -0.002 0.000 0.285 4 T C -0.848 173.937 174.700 0.142 0.000 0.991 4 T CA -0.715 61.522 62.100 0.229 0.000 0.966 4 T CB 1.058 70.007 68.868 0.137 0.000 0.962 4 T HN 0.218 nan 8.240 nan 0.000 0.438 5 K N 4.294 124.749 120.400 0.092 0.000 2.293 5 K HA 0.600 4.919 4.320 -0.002 0.000 0.267 5 K C -1.071 175.520 176.600 -0.015 0.000 1.010 5 K CA -0.564 55.662 56.287 -0.103 0.000 0.875 5 K CB 0.520 32.794 32.500 -0.376 0.000 1.106 5 K HN 0.557 nan 8.250 nan 0.000 0.450 6 I N 4.774 125.334 120.570 -0.017 0.000 2.436 6 I HA 0.351 4.519 4.170 -0.002 0.000 0.289 6 I C -1.000 175.122 176.117 0.007 0.000 1.010 6 I CA -1.111 60.199 61.300 0.016 0.000 1.098 6 I CB 2.030 40.045 38.000 0.025 0.000 1.266 6 I HN 0.274 nan 8.210 nan 0.000 0.434 7 V N 6.730 126.664 119.914 0.032 0.000 2.808 7 V HA 0.506 4.625 4.120 -0.002 0.000 0.308 7 V C -0.665 175.481 176.094 0.087 0.000 1.099 7 V CA -0.660 61.662 62.300 0.037 0.000 0.920 7 V CB 2.626 34.454 31.823 0.009 0.000 1.014 7 V HN 0.381 nan 8.190 nan 0.000 0.425 8 V N 2.642 122.606 119.914 0.084 0.000 2.577 8 V HA 1.032 5.151 4.120 -0.002 0.000 0.303 8 V C 0.287 176.397 176.094 0.026 0.000 1.042 8 V CA 0.253 62.615 62.300 0.103 0.000 0.872 8 V CB 1.625 33.517 31.823 0.114 0.000 0.998 8 V HN 1.256 nan 8.190 nan 0.000 0.423 9 G N 4.877 113.694 108.800 0.029 0.000 2.338 9 G HA2 0.463 4.422 3.960 -0.002 0.000 0.295 9 G HA3 0.463 4.422 3.960 -0.002 0.000 0.295 9 G C -2.804 172.113 174.900 0.029 0.000 1.461 9 G CA -0.230 44.870 45.100 -0.000 0.000 0.817 9 G HN 0.381 nan 8.290 nan 0.000 0.556 10 P HA -0.007 nan 4.420 nan 0.000 0.225 10 P C 0.484 177.797 177.300 0.021 0.000 1.156 10 P CA 0.769 63.881 63.100 0.020 0.000 0.787 10 P CB 0.320 32.031 31.700 0.017 0.000 0.802 11 Q N 1.214 121.030 119.800 0.026 0.000 2.373 11 Q HA 0.245 4.584 4.340 -0.002 0.000 0.255 11 Q C -2.211 173.787 176.000 -0.003 0.000 0.980 11 Q CA -1.635 54.175 55.803 0.011 0.000 0.882 11 Q CB -0.839 27.908 28.738 0.016 0.000 1.249 11 Q HN 0.125 nan 8.270 nan 0.000 0.438 12 P HA -0.051 nan 4.420 nan 0.000 0.263 12 P C -1.071 176.153 177.300 -0.127 0.000 1.195 12 P CA 0.027 63.016 63.100 -0.185 0.000 0.762 12 P CB 0.116 31.705 31.700 -0.185 0.000 0.799 13 F N 0.562 120.474 119.950 -0.064 0.000 2.368 13 F HA 0.688 5.214 4.527 -0.002 0.000 0.315 13 F C 0.421 176.148 175.800 -0.122 0.000 1.145 13 F CA -1.222 56.721 58.000 -0.095 0.000 1.095 13 F CB 0.495 39.429 39.000 -0.110 0.000 1.286 13 F HN 0.234 nan 8.300 nan 0.000 0.530 14 S N 0.901 116.683 115.700 0.136 0.000 2.672 14 S HA 0.426 4.895 4.470 -0.002 0.000 0.291 14 S C 0.097 174.686 174.600 -0.017 0.000 1.145 14 S CA -0.680 57.531 58.200 0.020 0.000 1.013 14 S CB 1.256 64.440 63.200 -0.026 0.000 1.017 14 S HN 0.650 nan 8.310 nan 0.000 0.487 15 V N 5.076 124.957 119.914 -0.055 0.000 2.594 15 V HA -0.027 4.092 4.120 -0.002 0.000 0.253 15 V C 2.610 178.673 176.094 -0.053 0.000 1.069 15 V CA 2.460 64.641 62.300 -0.199 0.000 1.082 15 V CB -1.098 30.675 31.823 -0.083 0.000 0.680 15 V HN 0.969 nan 8.190 nan 0.000 0.469 16 G N -0.724 108.066 108.800 -0.016 0.000 2.443 16 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.219 16 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.219 16 G C 1.466 176.402 174.900 0.061 0.000 1.131 16 G CA 0.605 45.720 45.100 0.025 0.000 0.775 16 G HN 0.566 nan 8.290 nan 0.000 0.547 17 E N -0.157 120.058 120.200 0.026 0.000 2.230 17 E HA 0.010 4.358 4.350 -0.002 0.000 0.192 17 E C 2.206 178.834 176.600 0.048 0.000 0.987 17 E CA 0.384 56.805 56.400 0.035 0.000 0.841 17 E CB 0.183 29.889 29.700 0.010 0.000 0.783 17 E HN 0.257 nan 8.360 nan 0.000 0.481 18 E N -0.246 119.957 120.200 0.004 0.000 2.250 18 E HA -0.106 4.243 4.350 -0.002 0.000 0.192 18 E C 1.564 178.266 176.600 0.170 0.000 0.986 18 E CA 0.404 56.815 56.400 0.018 0.000 0.849 18 E CB -0.092 29.470 29.700 -0.230 0.000 0.797 18 E HN 0.337 nan 8.360 nan 0.000 0.482 19 Y N 2.262 122.600 120.300 0.064 0.000 2.163 19 Y HA -0.081 4.468 4.550 -0.002 0.000 0.288 19 Y C -0.848 175.126 175.900 0.123 0.000 1.136 19 Y CA 1.497 59.673 58.100 0.125 0.000 1.147 19 Y CB -1.008 37.503 38.460 0.085 0.000 0.987 19 Y HN 0.037 nan 8.280 nan 0.000 0.509 20 P HA -0.213 nan 4.420 nan 0.000 0.216 20 P C 1.010 178.301 177.300 -0.014 0.000 1.150 20 P CA 2.184 65.300 63.100 0.028 0.000 0.843 20 P CB -0.415 31.361 31.700 0.127 0.000 0.787 21 W N 0.293 121.545 121.300 -0.080 0.000 2.379 21 W HA -0.121 4.537 4.660 -0.002 0.000 0.307 21 W C 1.996 178.453 176.519 -0.103 0.000 1.200 21 W CA 0.802 58.108 57.345 -0.066 0.000 1.297 21 W CB -1.041 28.402 29.460 -0.027 0.000 1.140 21 W HN -0.194 nan 8.180 nan 0.000 0.507 22 L N 1.680 122.919 121.223 0.028 0.000 2.081 22 L HA -0.081 4.258 4.340 -0.002 0.000 0.212 22 L C 1.989 178.624 176.870 -0.392 0.000 1.080 22 L CA 2.725 57.467 54.840 -0.162 0.000 0.754 22 L CB -1.056 41.032 42.059 0.048 0.000 0.893 22 L HN 0.079 nan 8.230 nan 0.000 0.433 23 A N -1.796 120.734 122.820 -0.483 0.000 2.460 23 A HA 0.114 4.433 4.320 -0.002 0.000 0.258 23 A C 1.954 179.351 177.584 -0.311 0.000 1.300 23 A CA 0.217 51.982 52.037 -0.455 0.000 0.913 23 A CB -0.528 18.021 19.000 -0.751 0.000 1.031 23 A HN 0.539 nan 8.150 nan 0.000 0.512 24 E N 0.796 120.800 120.200 -0.327 0.000 2.047 24 E HA -0.091 4.258 4.350 -0.002 0.000 0.191 24 E C 0.446 176.930 176.600 -0.194 0.000 0.987 24 E CA 0.416 56.672 56.400 -0.239 0.000 0.799 24 E CB -0.005 29.526 29.700 -0.282 0.000 0.752 24 E HN 0.558 nan 8.360 nan 0.000 0.449 25 R N 1.834 122.196 120.500 -0.229 0.000 2.401 25 R HA 0.007 4.346 4.340 -0.002 0.000 0.299 25 R C 0.406 176.629 176.300 -0.128 0.000 1.064 25 R CA -0.294 55.705 56.100 -0.168 0.000 1.000 25 R CB 0.531 30.721 30.300 -0.183 0.000 0.973 25 R HN 0.165 nan 8.270 nan 0.000 0.438 26 D N 2.659 123.003 120.400 -0.094 0.000 2.158 26 D HA -0.215 4.424 4.640 -0.002 0.000 0.197 26 D C 1.723 177.978 176.300 -0.076 0.000 0.995 26 D CA 1.557 55.514 54.000 -0.072 0.000 0.846 26 D CB 0.145 40.913 40.800 -0.053 0.000 0.941 26 D HN 0.651 nan 8.370 nan 0.000 0.456 27 E N 0.762 120.913 120.200 -0.082 0.000 2.268 27 E HA -0.140 4.208 4.350 -0.002 0.000 0.195 27 E C -0.165 176.373 176.600 -0.102 0.000 0.995 27 E CA 0.639 56.989 56.400 -0.083 0.000 0.836 27 E CB -0.294 29.362 29.700 -0.072 0.000 0.763 27 E HN 0.144 nan 8.360 nan 0.000 0.491 28 D N 1.765 122.096 120.400 -0.114 0.000 2.551 28 D HA 0.150 4.789 4.640 -0.002 0.000 0.223 28 D C 0.901 177.133 176.300 -0.112 0.000 1.144 28 D CA 0.170 54.095 54.000 -0.125 0.000 1.025 28 D CB 0.559 41.266 40.800 -0.155 0.000 1.085 28 D HN 0.310 nan 8.370 nan 0.000 0.506 29 G N 0.500 109.235 108.800 -0.108 0.000 2.712 29 G HA2 0.213 4.172 3.960 -0.002 0.000 0.212 29 G HA3 0.213 4.172 3.960 -0.002 0.000 0.212 29 G C 0.536 175.396 174.900 -0.067 0.000 1.142 29 G CA 0.056 45.106 45.100 -0.084 0.000 0.789 29 G HN 0.498 nan 8.290 nan 0.000 0.535 30 A N -0.066 122.704 122.820 -0.084 0.000 2.359 30 A HA 0.685 5.004 4.320 -0.002 0.000 0.303 30 A C -1.337 176.185 177.584 -0.104 0.000 1.066 30 A CA -0.417 51.572 52.037 -0.080 0.000 0.730 30 A CB 2.124 21.076 19.000 -0.079 0.000 1.211 30 A HN 0.305 nan 8.150 nan 0.000 0.439 31 V N 2.633 122.494 119.914 -0.088 0.000 2.483 31 V HA 0.546 4.665 4.120 -0.002 0.000 0.297 31 V C -0.492 175.536 176.094 -0.109 0.000 1.027 31 V CA -0.621 61.634 62.300 -0.075 0.000 0.855 31 V CB 1.498 33.330 31.823 0.015 0.000 0.995 31 V HN 0.664 nan 8.190 nan 0.000 0.424 32 V N 3.930 123.736 119.914 -0.181 0.000 2.495 32 V HA 0.740 4.858 4.120 -0.002 0.000 0.298 32 V C 0.267 176.293 176.094 -0.115 0.000 1.031 32 V CA -0.258 61.895 62.300 -0.245 0.000 0.871 32 V CB 2.277 33.819 31.823 -0.468 0.000 0.988 32 V HN 1.054 nan 8.190 nan 0.000 0.432 33 T N 1.910 116.442 114.554 -0.036 0.000 2.908 33 T HA 0.785 5.133 4.350 -0.002 0.000 0.290 33 T C -1.147 173.573 174.700 0.034 0.000 1.034 33 T CA -0.583 61.482 62.100 -0.060 0.000 1.010 33 T CB 1.891 70.833 68.868 0.124 0.000 1.068 33 T HN 0.407 nan 8.240 nan 0.000 0.481 34 F N 1.407 121.232 119.950 -0.209 0.000 2.529 34 F HA 0.652 5.178 4.527 -0.002 0.000 0.320 34 F C -0.837 174.945 175.800 -0.030 0.000 1.118 34 F CA -0.351 57.602 58.000 -0.079 0.000 0.915 34 F CB 2.272 41.226 39.000 -0.076 0.000 1.161 34 F HN 0.763 nan 8.300 nan 0.000 0.445 35 T N 4.396 118.483 114.554 -0.779 0.000 2.841 35 T HA 0.626 4.975 4.350 -0.002 0.000 0.285 35 T C -0.243 173.925 174.700 -0.887 0.000 0.991 35 T CA -0.711 61.114 62.100 -0.459 0.000 0.966 35 T CB 1.381 70.239 68.868 -0.016 0.000 0.962 35 T HN 0.886 nan 8.240 nan 0.000 0.438 36 G N 2.558 111.092 108.800 -0.444 0.000 2.417 36 G HA2 0.640 4.599 3.960 -0.002 0.000 0.320 36 G HA3 0.640 4.599 3.960 -0.002 0.000 0.320 36 G C -0.728 174.147 174.900 -0.041 0.000 1.204 36 G CA -0.681 44.317 45.100 -0.170 0.000 0.923 36 G HN 0.524 nan 8.290 nan 0.000 0.466 37 K N 0.910 121.289 120.400 -0.035 0.000 2.166 37 K HA 0.505 4.824 4.320 -0.002 0.000 0.245 37 K C -0.044 176.554 176.600 -0.003 0.000 0.967 37 K CA -0.752 55.521 56.287 -0.023 0.000 0.863 37 K CB 2.478 34.960 32.500 -0.030 0.000 1.107 37 K HN 0.271 nan 8.250 nan 0.000 0.436 38 V N 3.641 123.548 119.914 -0.012 0.000 2.493 38 V HA 0.006 4.125 4.120 -0.002 0.000 0.292 38 V C 0.379 176.478 176.094 0.009 0.000 1.016 38 V CA 0.033 62.330 62.300 -0.005 0.000 1.097 38 V CB -0.015 31.801 31.823 -0.010 0.000 0.947 38 V HN 0.543 nan 8.190 nan 0.000 0.479 39 R N 4.667 125.175 120.500 0.014 0.000 2.347 39 R HA 0.510 4.849 4.340 -0.002 0.000 0.304 39 R C -0.196 176.116 176.300 0.020 0.000 1.072 39 R CA -0.118 55.994 56.100 0.020 0.000 0.980 39 R CB 0.317 30.632 30.300 0.024 0.000 0.986 39 R HN 0.888 nan 8.270 nan 0.000 0.448 49 A N -0.290 122.260 122.820 -0.450 0.000 2.951 49 A HA 0.883 5.202 4.320 -0.002 0.000 0.239 49 A C -0.884 176.416 177.584 -0.473 0.000 1.623 49 A CA -0.423 51.133 52.037 -0.803 0.000 0.868 49 A CB 0.106 18.003 19.000 -1.837 0.000 1.712 49 A HN 1.082 nan 8.150 nan 0.000 0.558 50 L N -1.792 119.136 121.223 -0.490 0.000 2.464 50 L HA 0.666 5.004 4.340 -0.002 0.000 0.266 50 L C -1.112 175.581 176.870 -0.296 0.000 0.965 50 L CA 0.105 54.760 54.840 -0.309 0.000 0.833 50 L CB 2.477 44.404 42.059 -0.219 0.000 1.296 50 L HN 0.485 nan 8.230 nan 0.000 0.405 51 T N 5.974 120.378 114.554 -0.249 0.000 2.833 51 T HA 0.530 4.878 4.350 -0.002 0.000 0.297 51 T C -0.509 174.060 174.700 -0.218 0.000 1.015 51 T CA -0.223 61.746 62.100 -0.218 0.000 0.963 51 T CB 0.586 69.329 68.868 -0.207 0.000 0.955 51 T HN 0.450 nan 8.240 nan 0.000 0.449 52 L N 3.498 124.631 121.223 -0.150 0.000 2.289 52 L HA 0.565 4.904 4.340 -0.002 0.000 0.285 52 L C 0.487 177.353 176.870 -0.006 0.000 1.049 52 L CA -0.544 54.235 54.840 -0.101 0.000 0.804 52 L CB 1.436 43.452 42.059 -0.073 0.000 1.195 52 L HN 0.544 nan 8.230 nan 0.000 0.428 53 E N 0.685 120.904 120.200 0.032 0.000 2.320 53 E HA 0.447 4.796 4.350 -0.002 0.000 0.264 53 E C -1.451 175.479 176.600 0.549 0.000 0.923 53 E CA -0.770 55.788 56.400 0.262 0.000 0.796 53 E CB 2.641 32.480 29.700 0.231 0.000 1.262 53 E HN 0.682 nan 8.360 nan 0.000 0.428 54 H N -1.248 118.031 119.070 0.348 0.000 2.894 54 H HA 0.359 4.914 4.556 -0.001 0.000 0.368 54 H C -1.520 173.946 175.328 0.229 0.000 1.181 54 H CA -1.003 55.178 56.048 0.221 0.000 1.146 54 H CB 0.997 30.822 29.762 0.105 0.000 1.839 54 H HN 0.384 nan 8.280 nan 0.000 0.557 55 Y N 3.236 123.388 120.300 -0.245 0.000 2.535 55 Y HA 0.314 4.862 4.550 -0.003 0.000 0.349 55 Y C -2.543 173.056 175.900 -0.502 0.000 0.992 55 Y CA -3.498 54.408 58.100 -0.323 0.000 1.248 55 Y CB 0.441 38.777 38.460 -0.206 0.000 1.124 55 Y HN 0.587 nan 8.280 nan 0.000 0.520 56 P HA 0.146 nan 4.420 nan 0.000 0.264 56 P C 0.807 177.855 177.300 -0.419 0.000 1.193 56 P CA 1.927 64.722 63.100 -0.509 0.000 0.763 56 P CB 0.752 32.300 31.700 -0.253 0.000 0.810 57 G N 2.850 111.489 108.800 -0.268 0.000 3.329 57 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.220 57 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.220 57 G C 1.182 175.920 174.900 -0.270 0.000 1.358 57 G CA 0.404 45.355 45.100 -0.249 0.000 0.856 57 G HN 0.388 nan 8.290 nan 0.000 0.551 58 M N 1.398 120.740 119.600 -0.429 0.000 2.099 58 M HA -0.005 4.474 4.480 -0.002 0.000 0.262 58 M C 2.948 179.131 176.300 -0.195 0.000 1.067 58 M CA 2.773 57.880 55.300 -0.321 0.000 1.124 58 M CB -1.796 30.575 32.600 -0.382 0.000 1.353 58 M HN 0.783 nan 8.290 nan 0.000 0.410 59 T N -1.758 112.676 114.554 -0.201 0.000 2.904 59 T HA -0.107 4.242 4.350 -0.002 0.000 0.267 59 T C 1.551 176.157 174.700 -0.156 0.000 1.059 59 T CA 1.469 63.430 62.100 -0.231 0.000 1.137 59 T CB -0.055 68.562 68.868 -0.417 0.000 0.879 59 T HN 0.278 nan 8.240 nan 0.000 0.467 60 E N 1.068 121.213 120.200 -0.091 0.000 2.077 60 E HA 0.023 4.372 4.350 -0.002 0.000 0.193 60 E C 2.366 178.932 176.600 -0.056 0.000 0.989 60 E CA 1.035 57.409 56.400 -0.044 0.000 0.800 60 E CB -0.142 29.546 29.700 -0.020 0.000 0.746 60 E HN 0.499 nan 8.360 nan 0.000 0.452 61 K N -0.096 120.256 120.400 -0.079 0.000 2.097 61 K HA -0.031 4.288 4.320 -0.002 0.000 0.205 61 K C 2.080 178.639 176.600 -0.068 0.000 1.050 61 K CA 0.949 57.197 56.287 -0.066 0.000 0.938 61 K CB -0.074 32.379 32.500 -0.078 0.000 0.718 61 K HN 0.117 nan 8.250 nan 0.000 0.442 62 A N 1.147 123.908 122.820 -0.098 0.000 1.930 62 A HA -0.110 4.209 4.320 -0.002 0.000 0.217 62 A C 2.030 179.533 177.584 -0.136 0.000 1.175 62 A CA 1.111 53.075 52.037 -0.122 0.000 0.627 62 A CB -0.461 18.448 19.000 -0.150 0.000 0.815 62 A HN 0.175 nan 8.150 nan 0.000 0.443 63 L N -0.935 120.227 121.223 -0.101 0.000 2.093 63 L HA -0.129 4.209 4.340 -0.002 0.000 0.208 63 L C 3.000 179.853 176.870 -0.028 0.000 1.085 63 L CA 0.917 55.719 54.840 -0.064 0.000 0.755 63 L CB -0.455 41.599 42.059 -0.008 0.000 0.904 63 L HN 0.428 nan 8.230 nan 0.000 0.435 64 A N -0.384 122.427 122.820 -0.015 0.000 2.015 64 A HA -0.166 4.152 4.320 -0.002 0.000 0.219 64 A C 2.154 179.754 177.584 0.028 0.000 1.163 64 A CA 1.201 53.247 52.037 0.016 0.000 0.646 64 A CB -0.269 18.738 19.000 0.012 0.000 0.806 64 A HN 0.413 nan 8.150 nan 0.000 0.448 65 E N -0.344 119.857 120.200 0.000 0.000 2.107 65 E HA -0.094 4.255 4.350 -0.002 0.000 0.191 65 E C 1.787 178.435 176.600 0.079 0.000 0.982 65 E CA 0.893 57.313 56.400 0.033 0.000 0.809 65 E CB -0.217 29.488 29.700 0.008 0.000 0.756 65 E HN 0.697 nan 8.360 nan 0.000 0.459 66 I N 0.624 121.168 120.570 -0.043 0.000 2.127 66 I HA -0.285 3.884 4.170 -0.002 0.000 0.241 66 I C 2.351 178.623 176.117 0.259 0.000 1.075 66 I CA 0.942 62.246 61.300 0.007 0.000 1.334 66 I CB -0.239 37.608 38.000 -0.255 0.000 1.040 66 I HN -0.013 nan 8.210 nan 0.000 0.405 67 V N 0.663 120.674 119.914 0.161 0.000 2.407 67 V HA -0.321 3.798 4.120 -0.002 0.000 0.248 67 V C 2.188 178.402 176.094 0.200 0.000 1.055 67 V CA 2.261 64.675 62.300 0.190 0.000 1.049 67 V CB -0.676 31.223 31.823 0.126 0.000 0.662 67 V HN 0.474 nan 8.190 nan 0.000 0.455 68 D N 0.148 120.644 120.400 0.159 0.000 2.104 68 D HA -0.241 4.398 4.640 -0.002 0.000 0.194 68 D C 2.137 178.528 176.300 0.152 0.000 0.994 68 D CA 1.712 55.791 54.000 0.132 0.000 0.830 68 D CB -0.085 40.776 40.800 0.101 0.000 0.959 68 D HN 0.449 nan 8.370 nan 0.000 0.452 69 E N 0.020 120.356 120.200 0.226 0.000 2.106 69 E HA -0.050 4.299 4.350 -0.002 0.000 0.192 69 E C 1.836 178.523 176.600 0.146 0.000 0.984 69 E CA 1.458 57.981 56.400 0.205 0.000 0.806 69 E CB -0.643 29.277 29.700 0.366 0.000 0.750 69 E HN 0.276 nan 8.360 nan 0.000 0.458 70 A N 0.952 123.988 122.820 0.359 0.000 1.902 70 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 70 A C 2.232 179.983 177.584 0.278 0.000 1.181 70 A CA 1.712 53.994 52.037 0.409 0.000 0.623 70 A CB -0.500 18.865 19.000 0.608 0.000 0.818 70 A HN 0.246 nan 8.150 nan 0.000 0.443 71 R N -0.320 120.297 120.500 0.196 0.000 2.115 71 R HA -0.106 4.233 4.340 -0.002 0.000 0.230 71 R C 1.891 178.217 176.300 0.043 0.000 1.111 71 R CA 1.478 57.657 56.100 0.131 0.000 0.976 71 R CB -0.517 29.846 30.300 0.106 0.000 0.870 71 R HN 0.701 nan 8.270 nan 0.000 0.445 72 N N 0.372 119.068 118.700 -0.007 0.000 2.149 72 N HA -0.162 4.577 4.740 -0.002 0.000 0.188 72 N C 1.754 177.148 175.510 -0.192 0.000 1.019 72 N CA 0.997 53.999 53.050 -0.080 0.000 0.857 72 N CB -0.002 38.429 38.487 -0.092 0.000 0.997 72 N HN 0.211 nan 8.380 nan 0.000 0.426 73 R N -1.035 119.264 120.500 -0.334 0.000 2.090 73 R HA 0.084 4.423 4.340 -0.002 0.000 0.219 73 R C 0.083 175.997 176.300 -0.645 0.000 1.100 73 R CA 0.676 56.332 56.100 -0.741 0.000 0.991 73 R CB 0.291 29.652 30.300 -1.565 0.000 0.893 73 R HN 0.165 nan 8.270 nan 0.000 0.443 74 W N 1.081 122.352 121.300 -0.048 0.000 2.936 74 W HA 0.318 4.977 4.660 -0.001 0.000 0.338 74 W C -2.455 174.070 176.519 0.010 0.000 1.121 74 W CA -2.705 54.631 57.345 -0.014 0.000 1.209 74 W CB 1.036 30.492 29.460 -0.006 0.000 1.420 74 W HN -0.214 nan 8.180 nan 0.000 0.516 75 P HA 0.182 nan 4.420 nan 0.000 0.268 75 P C -0.465 176.917 177.300 0.136 0.000 1.485 75 P CA 0.487 63.684 63.100 0.162 0.000 1.102 75 P CB 0.179 31.979 31.700 0.167 0.000 1.501 76 L N 2.145 123.437 121.223 0.115 0.000 2.325 76 L HA 0.589 4.928 4.340 -0.002 0.000 0.278 76 L C 1.488 178.375 176.870 0.029 0.000 1.023 76 L CA -0.633 54.251 54.840 0.073 0.000 0.811 76 L CB 1.837 43.958 42.059 0.104 0.000 1.249 76 L HN 0.276 nan 8.230 nan 0.000 0.431 77 G N 2.015 110.805 108.800 -0.016 0.000 3.086 77 G HA2 0.271 4.230 3.960 -0.002 0.000 0.159 77 G HA3 0.271 4.230 3.960 -0.002 0.000 0.159 77 G C 0.069 174.937 174.900 -0.053 0.000 1.654 77 G CA -0.596 44.472 45.100 -0.053 0.000 1.078 77 G HN 0.504 nan 8.290 nan 0.000 0.558 78 R N -1.103 119.320 120.500 -0.130 0.000 2.643 78 R HA 0.439 4.778 4.340 -0.002 0.000 0.270 78 R C -1.027 175.266 176.300 -0.011 0.000 1.061 78 R CA -0.064 55.958 56.100 -0.131 0.000 1.107 78 R CB 1.155 31.171 30.300 -0.474 0.000 0.999 78 R HN 0.130 nan 8.270 nan 0.000 0.460 79 V N 1.579 121.570 119.914 0.129 0.000 2.760 79 V HA 0.310 4.429 4.120 -0.002 0.000 0.309 79 V C -0.485 175.762 176.094 0.254 0.000 1.077 79 V CA -0.711 61.676 62.300 0.145 0.000 0.910 79 V CB 2.529 34.420 31.823 0.113 0.000 1.008 79 V HN 0.786 nan 8.190 nan 0.000 0.424 80 T N 3.528 118.202 114.554 0.200 0.000 2.841 80 T HA 0.653 5.002 4.350 -0.002 0.000 0.285 80 T C -0.803 173.950 174.700 0.088 0.000 0.991 80 T CA -0.421 61.800 62.100 0.202 0.000 0.966 80 T CB 1.663 70.740 68.868 0.348 0.000 0.962 80 T HN 0.374 nan 8.240 nan 0.000 0.438 81 V N 5.062 125.025 119.914 0.081 0.000 2.483 81 V HA 0.574 4.693 4.120 -0.002 0.000 0.297 81 V C -0.500 175.642 176.094 0.079 0.000 1.027 81 V CA -0.756 61.581 62.300 0.061 0.000 0.855 81 V CB 1.405 33.268 31.823 0.067 0.000 0.995 81 V HN 0.796 nan 8.190 nan 0.000 0.424 82 I N 4.434 125.038 120.570 0.056 0.000 2.509 82 I HA 0.565 4.734 4.170 -0.002 0.000 0.293 82 I C -0.744 175.406 176.117 0.055 0.000 1.020 82 I CA -0.549 60.758 61.300 0.012 0.000 1.088 82 I CB 2.029 39.924 38.000 -0.175 0.000 1.267 82 I HN 0.584 nan 8.210 nan 0.000 0.430 83 H N 5.950 125.074 119.070 0.088 0.000 2.759 83 H HA 0.516 5.071 4.556 -0.001 0.000 0.354 83 H C -1.048 174.356 175.328 0.127 0.000 1.074 83 H CA -0.700 55.420 56.048 0.120 0.000 1.226 83 H CB 2.233 32.118 29.762 0.204 0.000 1.648 83 H HN 0.562 nan 8.280 nan 0.000 0.529 84 R N 3.374 123.950 120.500 0.126 0.000 2.500 84 R HA 0.463 4.802 4.340 -0.002 0.000 0.277 84 R C 0.297 176.685 176.300 0.146 0.000 1.026 84 R CA -0.589 55.592 56.100 0.134 0.000 1.058 84 R CB 1.365 31.701 30.300 0.059 0.000 1.078 84 R HN 0.537 nan 8.270 nan 0.000 0.509 85 I N -2.551 118.068 120.570 0.082 0.000 3.294 85 I HA 0.825 4.994 4.170 -0.002 0.000 0.311 85 I C 0.450 176.574 176.117 0.011 0.000 1.111 85 I CA -0.770 60.563 61.300 0.056 0.000 0.976 85 I CB 1.853 39.877 38.000 0.040 0.000 1.260 85 I HN 0.731 nan 8.210 nan 0.000 0.474 86 G N 1.730 110.531 108.800 0.001 0.000 2.584 86 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.229 86 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.229 86 G C -0.590 174.267 174.900 -0.071 0.000 1.320 86 G CA 0.156 45.243 45.100 -0.021 0.000 0.891 86 G HN 1.113 nan 8.290 nan 0.000 0.573 87 E N -0.303 119.855 120.200 -0.071 0.000 2.316 87 E HA 0.579 4.928 4.350 -0.002 0.000 0.275 87 E C -0.190 176.324 176.600 -0.144 0.000 1.029 87 E CA -0.181 56.131 56.400 -0.147 0.000 0.871 87 E CB 0.254 29.904 29.700 -0.082 0.000 1.022 87 E HN 0.559 nan 8.360 nan 0.000 0.418 88 L N 4.690 125.730 121.223 -0.304 0.000 2.562 88 L HA 0.424 4.763 4.340 -0.002 0.000 0.266 88 L C -1.297 175.407 176.870 -0.277 0.000 0.949 88 L CA -0.791 53.942 54.840 -0.178 0.000 0.879 88 L CB 0.940 42.927 42.059 -0.120 0.000 1.278 88 L HN 0.604 nan 8.230 nan 0.000 0.404 89 W N 2.382 123.649 121.300 -0.055 0.000 2.578 89 W HA 0.614 5.273 4.660 -0.001 0.000 0.364 89 W C -2.174 174.315 176.519 -0.050 0.000 1.144 89 W CA -1.950 55.366 57.345 -0.048 0.000 1.242 89 W CB 0.140 29.573 29.460 -0.045 0.000 1.382 89 W HN 0.125 nan 8.180 nan 0.000 0.625 90 P HA 0.093 nan 4.420 nan 0.000 0.266 90 P C 0.763 178.106 177.300 0.071 0.000 1.193 90 P CA 1.988 65.148 63.100 0.101 0.000 0.770 90 P CB 0.427 32.183 31.700 0.093 0.000 0.836 91 G N 1.283 110.099 108.800 0.027 0.000 2.225 91 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.254 91 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.254 91 G C -0.064 174.822 174.900 -0.024 0.000 0.988 91 G CA -0.149 44.949 45.100 -0.002 0.000 0.625 91 G HN 0.523 nan 8.290 nan 0.000 0.527 92 D N 1.718 122.111 120.400 -0.010 0.000 2.351 92 D HA 0.439 5.078 4.640 -0.002 0.000 0.251 92 D C 0.591 176.839 176.300 -0.087 0.000 1.137 92 D CA 0.073 54.041 54.000 -0.052 0.000 0.879 92 D CB 0.699 41.491 40.800 -0.014 0.000 1.181 92 D HN 0.518 nan 8.370 nan 0.000 0.448 93 E N 1.886 121.987 120.200 -0.166 0.000 2.217 93 E HA 0.145 4.494 4.350 -0.002 0.000 0.279 93 E C 1.052 177.584 176.600 -0.113 0.000 1.068 93 E CA -0.091 56.224 56.400 -0.142 0.000 0.882 93 E CB 0.957 30.502 29.700 -0.258 0.000 1.039 93 E HN 0.513 nan 8.360 nan 0.000 0.418 94 I N 0.420 121.003 120.570 0.023 0.000 3.939 94 I HA 0.242 4.411 4.170 -0.002 0.000 0.313 94 I C 0.235 176.294 176.117 -0.097 0.000 1.274 94 I CA -0.103 61.176 61.300 -0.036 0.000 1.301 94 I CB 0.938 38.838 38.000 -0.167 0.000 1.105 94 I HN 0.235 nan 8.210 nan 0.000 0.427 95 V N 1.292 121.222 119.914 0.026 0.000 2.808 95 V HA 0.579 4.698 4.120 -0.002 0.000 0.308 95 V C -2.085 174.037 176.094 0.048 0.000 1.099 95 V CA -0.642 61.602 62.300 -0.093 0.000 0.920 95 V CB 2.519 34.273 31.823 -0.114 0.000 1.014 95 V HN 0.237 nan 8.190 nan 0.000 0.425 96 F N 6.401 126.163 119.950 -0.314 0.000 2.539 96 F HA 0.817 5.342 4.527 -0.002 0.000 0.318 96 F C -1.211 174.523 175.800 -0.110 0.000 1.135 96 F CA -0.523 57.289 58.000 -0.314 0.000 0.915 96 F CB 2.038 40.561 39.000 -0.795 0.000 1.176 96 F HN 0.362 nan 8.300 nan 0.000 0.440 97 V N 5.268 124.781 119.914 -0.668 0.000 2.444 97 V HA 0.763 4.882 4.120 -0.002 0.000 0.294 97 V C 0.019 175.637 176.094 -0.792 0.000 1.022 97 V CA -0.593 61.402 62.300 -0.507 0.000 0.850 97 V CB 1.486 33.225 31.823 -0.139 0.000 0.992 97 V HN 1.005 nan 8.190 nan 0.000 0.426 98 G N 3.283 111.724 108.800 -0.599 0.000 2.470 98 G HA2 0.682 4.641 3.960 -0.002 0.000 0.320 98 G HA3 0.682 4.641 3.960 -0.002 0.000 0.320 98 G C -1.437 173.393 174.900 -0.116 0.000 1.245 98 G CA -0.499 44.401 45.100 -0.334 0.000 0.935 98 G HN 0.547 nan 8.290 nan 0.000 0.476 99 V N 1.206 121.057 119.914 -0.105 0.000 2.841 99 V HA 0.808 4.926 4.120 -0.002 0.000 0.310 99 V C 0.053 176.088 176.094 -0.098 0.000 1.090 99 V CA -0.609 61.644 62.300 -0.079 0.000 0.930 99 V CB 2.531 34.296 31.823 -0.097 0.000 1.014 99 V HN 1.151 nan 8.190 nan 0.000 0.425 100 T N 0.338 114.842 114.554 -0.084 0.000 2.907 100 T HA 0.876 5.225 4.350 -0.002 0.000 0.292 100 T C -0.601 174.051 174.700 -0.080 0.000 1.043 100 T CA -0.688 61.351 62.100 -0.102 0.000 1.003 100 T CB 2.021 70.814 68.868 -0.125 0.000 1.084 100 T HN 0.767 nan 8.240 nan 0.000 0.483 101 S N -0.942 114.705 115.700 -0.088 0.000 2.643 101 S HA 0.683 5.152 4.470 -0.002 0.000 0.270 101 S C 0.996 175.523 174.600 -0.123 0.000 1.166 101 S CA -0.059 58.102 58.200 -0.065 0.000 0.815 101 S CB 0.983 64.171 63.200 -0.019 0.000 1.139 101 S HN 1.257 nan 8.310 nan 0.000 0.472 102 A N 0.896 123.596 122.820 -0.200 0.000 2.016 102 A HA 0.229 4.548 4.320 -0.002 0.000 0.217 102 A C 0.461 177.728 177.584 -0.527 0.000 1.162 102 A CA 0.791 52.576 52.037 -0.420 0.000 0.662 102 A CB -0.422 18.210 19.000 -0.613 0.000 0.812 102 A HN 0.767 nan 8.150 nan 0.000 0.450 103 H N -1.255 117.819 119.070 0.007 0.000 2.495 103 H HA 0.307 4.862 4.556 -0.002 0.000 0.348 103 H C 0.829 176.165 175.328 0.014 0.000 1.113 103 H CA -0.157 55.904 56.048 0.021 0.000 1.195 103 H CB 1.166 30.951 29.762 0.038 0.000 1.521 103 H HN 0.437 nan 8.280 nan 0.000 0.509 104 R N 0.914 121.499 120.500 0.141 0.000 2.148 104 R HA -0.137 4.202 4.340 -0.002 0.000 0.227 104 R C 1.668 178.091 176.300 0.206 0.000 1.103 104 R CA 1.771 57.941 56.100 0.117 0.000 0.983 104 R CB -0.068 30.341 30.300 0.181 0.000 0.874 104 R HN 0.445 nan 8.270 nan 0.000 0.451 105 S N 0.169 115.989 115.700 0.199 0.000 2.383 105 S HA -0.068 4.401 4.470 -0.002 0.000 0.227 105 S C 1.872 176.511 174.600 0.065 0.000 1.026 105 S CA 1.328 59.630 58.200 0.171 0.000 0.981 105 S CB -0.176 63.093 63.200 0.115 0.000 0.818 105 S HN 0.465 nan 8.310 nan 0.000 0.472 106 S N 1.555 117.279 115.700 0.041 0.000 2.383 106 S HA 0.135 4.604 4.470 -0.002 0.000 0.227 106 S C 2.258 176.678 174.600 -0.300 0.000 1.026 106 S CA 1.001 59.130 58.200 -0.117 0.000 0.981 106 S CB -0.707 62.553 63.200 0.101 0.000 0.818 106 S HN 0.773 nan 8.310 nan 0.000 0.472 107 A N 0.804 123.522 122.820 -0.171 0.000 1.873 107 A HA 0.025 4.344 4.320 -0.002 0.000 0.215 107 A C 1.845 179.259 177.584 -0.284 0.000 1.186 107 A CA 1.121 53.011 52.037 -0.245 0.000 0.616 107 A CB -0.924 17.915 19.000 -0.268 0.000 0.823 107 A HN 0.477 nan 8.150 nan 0.000 0.442 108 F N 0.089 119.944 119.950 -0.159 0.000 2.095 108 F HA -0.193 4.333 4.527 -0.002 0.000 0.298 108 F C 2.553 178.209 175.800 -0.240 0.000 1.104 108 F CA 1.892 59.806 58.000 -0.143 0.000 1.232 108 F CB -0.216 38.733 39.000 -0.085 0.000 0.987 108 F HN 0.278 nan 8.300 nan 0.000 0.475 109 E N -0.029 120.055 120.200 -0.192 0.000 2.072 109 E HA -0.187 4.162 4.350 -0.002 0.000 0.191 109 E C 2.321 178.426 176.600 -0.824 0.000 0.985 109 E CA 0.984 57.121 56.400 -0.437 0.000 0.801 109 E CB -0.288 29.128 29.700 -0.473 0.000 0.750 109 E HN 0.385 nan 8.360 nan 0.000 0.452 110 A N 0.909 123.066 122.820 -1.105 0.000 1.898 110 A HA -0.080 4.239 4.320 -0.002 0.000 0.216 110 A C 2.418 179.893 177.584 -0.183 0.000 1.181 110 A CA 1.624 53.208 52.037 -0.755 0.000 0.620 110 A CB -1.175 17.578 19.000 -0.411 0.000 0.819 110 A HN 0.369 nan 8.150 nan 0.000 0.442 111 G N -0.894 107.799 108.800 -0.179 0.000 2.440 111 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.218 111 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.218 111 G C 1.662 176.509 174.900 -0.088 0.000 1.154 111 G CA 1.193 46.234 45.100 -0.098 0.000 0.767 111 G HN 0.614 nan 8.290 nan 0.000 0.552 112 Q N -0.952 118.802 119.800 -0.077 0.000 2.083 112 Q HA -0.039 4.300 4.340 -0.002 0.000 0.198 112 Q C 2.189 178.183 176.000 -0.010 0.000 0.969 112 Q CA 0.938 56.691 55.803 -0.083 0.000 0.838 112 Q CB -0.251 28.465 28.738 -0.037 0.000 0.900 112 Q HN 0.459 nan 8.270 nan 0.000 0.436 113 F N 0.861 120.788 119.950 -0.038 0.000 2.126 113 F HA -0.219 4.307 4.527 -0.002 0.000 0.299 113 F C 1.648 177.535 175.800 0.145 0.000 1.096 113 F CA 1.424 59.489 58.000 0.109 0.000 1.255 113 F CB -0.154 39.029 39.000 0.305 0.000 0.997 113 F HN 0.063 nan 8.300 nan 0.000 0.479 114 I N -0.410 120.133 120.570 -0.045 0.000 2.179 114 I HA -0.339 3.830 4.170 -0.002 0.000 0.242 114 I C 2.381 178.408 176.117 -0.150 0.000 1.088 114 I CA 1.041 62.277 61.300 -0.107 0.000 1.357 114 I CB -0.446 37.576 38.000 0.036 0.000 1.051 114 I HN 0.167 nan 8.210 nan 0.000 0.409 115 M N -0.053 119.459 119.600 -0.147 0.000 2.108 115 M HA -0.224 4.255 4.480 -0.002 0.000 0.261 115 M C 1.883 178.105 176.300 -0.131 0.000 1.066 115 M CA 1.766 56.967 55.300 -0.164 0.000 1.107 115 M CB -1.282 31.097 32.600 -0.368 0.000 1.356 115 M HN 0.205 nan 8.290 nan 0.000 0.406 116 D N -1.071 119.241 120.400 -0.146 0.000 2.117 116 D HA -0.181 4.458 4.640 -0.002 0.000 0.197 116 D C 1.967 178.235 176.300 -0.054 0.000 0.987 116 D CA 1.156 55.102 54.000 -0.090 0.000 0.829 116 D CB -0.351 40.415 40.800 -0.056 0.000 0.961 116 D HN 0.507 nan 8.370 nan 0.000 0.460 117 Y N 0.629 120.703 120.300 -0.377 0.000 2.286 117 Y HA -0.139 4.410 4.550 -0.003 0.000 0.293 117 Y C 2.264 178.067 175.900 -0.162 0.000 1.124 117 Y CA -0.020 57.874 58.100 -0.344 0.000 1.178 117 Y CB 0.101 38.145 38.460 -0.692 0.000 1.010 117 Y HN -0.111 nan 8.280 nan 0.000 0.536 118 L N 1.556 122.728 121.223 -0.086 0.000 2.043 118 L HA -0.268 4.071 4.340 -0.002 0.000 0.212 118 L C 1.991 178.876 176.870 0.025 0.000 1.075 118 L CA 1.910 56.717 54.840 -0.056 0.000 0.752 118 L CB -0.716 41.351 42.059 0.015 0.000 0.891 118 L HN 0.058 nan 8.230 nan 0.000 0.432 119 K N -0.960 119.463 120.400 0.039 0.000 2.103 119 K HA -0.082 4.237 4.320 -0.002 0.000 0.204 119 K C 2.069 178.713 176.600 0.073 0.000 1.052 119 K CA 1.612 57.935 56.287 0.061 0.000 0.945 119 K CB -0.479 32.046 32.500 0.042 0.000 0.722 119 K HN 0.660 nan 8.250 nan 0.000 0.443 120 T N -0.454 114.153 114.554 0.089 0.000 2.812 120 T HA -0.113 4.235 4.350 -0.002 0.000 0.264 120 T C 2.114 176.880 174.700 0.110 0.000 1.042 120 T CA 0.831 62.994 62.100 0.105 0.000 1.140 120 T CB -0.012 68.931 68.868 0.125 0.000 0.870 120 T HN -0.010 nan 8.240 nan 0.000 0.445 121 R N 1.991 122.557 120.500 0.110 0.000 2.120 121 R HA 0.292 4.631 4.340 -0.002 0.000 0.234 121 R C 1.423 177.746 176.300 0.037 0.000 1.123 121 R CA 1.069 57.195 56.100 0.043 0.000 0.975 121 R CB -1.269 28.958 30.300 -0.122 0.000 0.866 121 R HN 0.622 nan 8.270 nan 0.000 0.446 122 A N 0.426 123.287 122.820 0.068 0.000 2.208 122 A HA -0.119 4.200 4.320 -0.002 0.000 0.277 122 A C -1.652 175.997 177.584 0.110 0.000 1.377 122 A CA 0.676 52.788 52.037 0.125 0.000 0.758 122 A CB -1.098 17.974 19.000 0.119 0.000 1.122 122 A HN 0.430 nan 8.150 nan 0.000 0.350 123 P HA 0.446 nan 4.420 nan 0.000 0.243 123 P C -0.181 176.858 177.300 -0.435 0.000 1.668 123 P CA 0.323 63.318 63.100 -0.175 0.000 0.898 123 P CB -0.417 31.114 31.700 -0.281 0.000 1.637 124 F N -0.370 119.614 119.950 0.057 0.000 2.835 124 F HA 0.740 5.267 4.527 -0.001 0.000 0.373 124 F C 0.056 176.005 175.800 0.248 0.000 1.209 124 F CA -0.459 57.616 58.000 0.126 0.000 1.082 124 F CB 1.013 40.025 39.000 0.021 0.000 1.472 124 F HN -0.023 nan 8.300 nan 0.000 0.519 125 W N 0.992 122.428 121.300 0.227 0.000 3.275 125 W HA 0.547 5.206 4.660 -0.000 0.000 0.306 125 W C -2.246 174.330 176.519 0.094 0.000 1.259 125 W CA -0.884 56.528 57.345 0.111 0.000 1.194 125 W CB 1.495 30.984 29.460 0.048 0.000 1.375 125 W HN 0.442 nan 8.180 nan 0.000 0.564 126 K N 0.000 120.212 120.400 -0.313 0.000 2.780 126 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 126 K CA 0.000 55.977 56.287 -0.516 0.000 0.838 126 K CB 0.000 32.386 32.500 -0.189 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543