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 2htd_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXKKLNTNKL TEEQVNLFKN NLVYLATVDA DGNPQVGPKG SXTVLDPSHL DATA SEQUENCE QYLEKTKGEA YENIKRGSKV ALVAADVPSH TAVRVLATAE VHEDDDYAKK DATA SEQUENCE VLAKTEFPNA FVVNLNIEEV FA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.917 174.900 0.028 0.000 0.946 0 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 3 K N 0.840 121.335 120.400 0.158 0.000 2.484 3 K HA 0.192 4.512 4.320 -0.000 0.000 0.280 3 K C 0.533 177.058 176.600 -0.126 0.000 1.013 3 K CA 0.062 56.263 56.287 -0.144 0.000 1.029 3 K CB 0.114 32.542 32.500 -0.119 0.000 0.902 3 K HN 0.533 nan 8.250 nan 0.000 0.481 4 L N 2.687 123.791 121.223 -0.198 0.000 2.592 4 L HA 0.045 4.385 4.340 -0.000 0.000 0.227 4 L C -0.235 176.571 176.870 -0.107 0.000 1.127 4 L CA 0.078 54.854 54.840 -0.106 0.000 0.884 4 L CB -0.441 41.570 42.059 -0.079 0.000 1.065 4 L HN 0.824 nan 8.230 nan 0.000 0.457 5 N N -0.006 118.604 118.700 -0.150 0.000 2.756 5 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 5 N C -0.040 175.416 175.510 -0.090 0.000 1.062 5 N CA 0.773 53.758 53.050 -0.109 0.000 0.696 5 N CB -0.901 37.545 38.487 -0.067 0.000 0.946 5 N HN 0.332 nan 8.380 nan 0.000 0.548 6 T N -0.635 113.852 114.554 -0.112 0.000 2.853 6 T HA 0.475 4.825 4.350 -0.000 0.000 0.311 6 T C -0.689 173.956 174.700 -0.093 0.000 1.307 6 T CA -0.677 61.374 62.100 -0.081 0.000 1.019 6 T CB 0.981 69.815 68.868 -0.058 0.000 1.264 6 T HN 0.276 nan 8.240 nan 0.000 0.497 7 N N 1.547 120.204 118.700 -0.072 0.000 2.275 7 N HA 0.258 4.998 4.740 -0.000 0.000 0.236 7 N C -0.625 174.842 175.510 -0.072 0.000 1.154 7 N CA -0.474 52.529 53.050 -0.079 0.000 0.866 7 N CB 0.130 38.566 38.487 -0.084 0.000 1.093 7 N HN 0.435 nan 8.380 nan 0.000 0.515 8 K N 0.741 121.112 120.400 -0.047 0.000 2.463 8 K HA 0.385 4.705 4.320 -0.000 0.000 0.255 8 K C -0.529 176.069 176.600 -0.004 0.000 0.942 8 K CA -0.612 55.658 56.287 -0.028 0.000 0.814 8 K CB 2.274 34.765 32.500 -0.016 0.000 1.122 8 K HN 0.022 nan 8.250 nan 0.000 0.425 9 L N 2.608 123.837 121.223 0.010 0.000 2.456 9 L HA 0.085 4.425 4.340 -0.000 0.000 0.272 9 L C 1.165 178.064 176.870 0.048 0.000 1.189 9 L CA 0.003 54.874 54.840 0.052 0.000 0.846 9 L CB 0.220 42.323 42.059 0.073 0.000 1.111 9 L HN 0.749 nan 8.230 nan 0.000 0.475 10 T N -1.894 112.695 114.554 0.059 0.000 2.816 10 T HA 0.088 4.438 4.350 -0.000 0.000 0.282 10 T C 0.875 175.611 174.700 0.060 0.000 0.993 10 T CA -0.651 61.478 62.100 0.049 0.000 0.994 10 T CB 1.392 70.286 68.868 0.044 0.000 1.025 10 T HN 0.621 nan 8.240 nan 0.000 0.529 11 E N 0.298 120.528 120.200 0.048 0.000 2.085 11 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 11 E C 2.347 178.984 176.600 0.061 0.000 0.994 11 E CA 1.766 58.197 56.400 0.051 0.000 0.801 11 E CB -0.585 29.138 29.700 0.039 0.000 0.743 11 E HN 0.668 nan 8.360 nan 0.000 0.453 12 E N -0.229 120.003 120.200 0.054 0.000 2.118 12 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 12 E C 2.166 178.808 176.600 0.070 0.000 0.992 12 E CA 1.513 57.944 56.400 0.052 0.000 0.804 12 E CB -0.348 29.377 29.700 0.041 0.000 0.741 12 E HN 0.545 nan 8.360 nan 0.000 0.458 13 Q N -0.419 119.437 119.800 0.094 0.000 2.123 13 Q HA -0.047 4.293 4.340 -0.000 0.000 0.199 13 Q C 2.476 178.628 176.000 0.254 0.000 0.966 13 Q CA 1.247 57.139 55.803 0.148 0.000 0.845 13 Q CB -0.165 28.676 28.738 0.172 0.000 0.907 13 Q HN 0.289 nan 8.270 nan 0.000 0.439 14 V N 2.017 122.051 119.914 0.200 0.000 2.282 14 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 14 V C 1.785 177.991 176.094 0.186 0.000 1.057 14 V CA 1.936 64.354 62.300 0.198 0.000 1.032 14 V CB -0.591 31.297 31.823 0.109 0.000 0.645 14 V HN 0.437 nan 8.190 nan 0.000 0.447 15 N N -0.068 118.704 118.700 0.120 0.000 2.166 15 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 15 N C 1.808 177.363 175.510 0.075 0.000 1.019 15 N CA 1.199 54.302 53.050 0.088 0.000 0.856 15 N CB -0.378 38.145 38.487 0.060 0.000 0.993 15 N HN 0.401 nan 8.380 nan 0.000 0.426 16 L N -0.317 120.939 121.223 0.055 0.000 2.012 16 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 16 L C 2.005 178.833 176.870 -0.068 0.000 1.073 16 L CA 1.172 55.992 54.840 -0.033 0.000 0.748 16 L CB -0.409 41.588 42.059 -0.103 0.000 0.891 16 L HN 0.023 nan 8.230 nan 0.000 0.431 17 F N 0.022 119.994 119.950 0.036 0.000 2.171 17 F HA -0.220 4.307 4.527 -0.000 0.000 0.300 17 F C 2.615 178.434 175.800 0.031 0.000 1.090 17 F CA 1.478 59.500 58.000 0.036 0.000 1.293 17 F CB -0.287 38.738 39.000 0.042 0.000 1.013 17 F HN -0.027 nan 8.300 nan 0.000 0.486 18 K N -0.081 120.438 120.400 0.198 0.000 2.103 18 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 18 K C 1.182 177.829 176.600 0.079 0.000 1.052 18 K CA 1.364 57.727 56.287 0.126 0.000 0.945 18 K CB -0.003 32.558 32.500 0.101 0.000 0.722 18 K HN 0.147 nan 8.250 nan 0.000 0.443 19 N N 0.612 119.345 118.700 0.056 0.000 2.205 19 N HA 0.059 4.799 4.740 -0.000 0.000 0.201 19 N C -0.677 174.844 175.510 0.017 0.000 1.128 19 N CA 0.136 53.205 53.050 0.033 0.000 0.867 19 N CB 0.497 39.001 38.487 0.027 0.000 0.996 19 N HN 0.177 nan 8.380 nan 0.000 0.503 20 N N 0.492 119.197 118.700 0.008 0.000 2.262 20 N HA 0.183 4.923 4.740 -0.000 0.000 0.295 20 N C -1.101 174.411 175.510 0.004 0.000 1.161 20 N CA -0.639 52.409 53.050 -0.003 0.000 0.767 20 N CB 2.277 40.743 38.487 -0.034 0.000 1.499 20 N HN -0.083 nan 8.380 nan 0.000 0.476 21 L N 1.731 122.964 121.223 0.016 0.000 2.462 21 L HA 0.179 4.519 4.340 -0.000 0.000 0.272 21 L C -0.627 176.249 176.870 0.011 0.000 1.166 21 L CA 0.111 54.947 54.840 -0.006 0.000 0.880 21 L CB 0.372 42.432 42.059 0.001 0.000 1.142 21 L HN 0.236 nan 8.230 nan 0.000 0.473 22 V N 6.372 126.256 119.914 -0.052 0.000 2.567 22 V HA 0.301 4.421 4.120 -0.000 0.000 0.289 22 V C -0.524 175.491 176.094 -0.132 0.000 1.049 22 V CA -0.412 61.886 62.300 -0.004 0.000 0.969 22 V CB 1.117 32.989 31.823 0.081 0.000 0.995 22 V HN 0.585 nan 8.190 nan 0.000 0.471 23 Y N 4.031 124.306 120.300 -0.041 0.000 2.409 23 Y HA 0.668 5.218 4.550 -0.000 0.000 0.339 23 Y C -0.040 175.834 175.900 -0.044 0.000 1.033 23 Y CA -0.579 57.492 58.100 -0.049 0.000 1.094 23 Y CB 1.879 40.308 38.460 -0.051 0.000 1.210 23 Y HN 0.545 nan 8.280 nan 0.000 0.456 24 L N 2.700 123.948 121.223 0.042 0.000 2.346 24 L HA 1.003 5.343 4.340 -0.000 0.000 0.274 24 L C -1.177 175.708 176.870 0.026 0.000 1.007 24 L CA -0.600 54.236 54.840 -0.006 0.000 0.818 24 L CB 1.501 43.471 42.059 -0.149 0.000 1.284 24 L HN 0.732 nan 8.230 nan 0.000 0.424 25 A N 2.220 125.055 122.820 0.026 0.000 2.449 25 A HA 0.837 5.157 4.320 -0.000 0.000 0.302 25 A C -0.596 177.003 177.584 0.025 0.000 1.048 25 A CA -0.046 52.006 52.037 0.024 0.000 0.708 25 A CB 1.878 20.886 19.000 0.014 0.000 1.274 25 A HN 0.789 nan 8.150 nan 0.000 0.410 26 T N -1.845 112.724 114.554 0.025 0.000 2.838 26 T HA 0.824 5.174 4.350 -0.000 0.000 0.292 26 T C -0.452 174.258 174.700 0.017 0.000 1.113 26 T CA -0.117 62.000 62.100 0.027 0.000 1.008 26 T CB 0.934 69.824 68.868 0.037 0.000 1.259 26 T HN 1.978 nan 8.240 nan 0.000 0.520 27 V N -0.643 119.279 119.914 0.014 0.000 2.735 27 V HA 0.768 4.888 4.120 -0.000 0.000 0.310 27 V C -0.547 175.550 176.094 0.006 0.000 1.061 27 V CA -1.093 61.211 62.300 0.008 0.000 0.913 27 V CB 1.424 33.250 31.823 0.004 0.000 1.005 27 V HN 1.184 nan 8.190 nan 0.000 0.428 28 D N 3.590 123.992 120.400 0.004 0.000 2.414 28 D HA 0.439 5.079 4.640 -0.000 0.000 0.251 28 D C 1.164 177.463 176.300 -0.002 0.000 1.252 28 D CA 0.110 54.110 54.000 0.001 0.000 0.999 28 D CB 1.380 42.182 40.800 0.004 0.000 1.093 28 D HN 0.830 nan 8.370 nan 0.000 0.515 29 A N -0.239 122.578 122.820 -0.005 0.000 2.119 29 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 29 A C 1.375 178.957 177.584 -0.003 0.000 1.153 29 A CA 1.075 53.109 52.037 -0.006 0.000 0.692 29 A CB -0.422 18.573 19.000 -0.008 0.000 0.799 29 A HN 0.504 nan 8.150 nan 0.000 0.458 30 D N -1.482 118.916 120.400 -0.002 0.000 2.349 30 D HA 0.264 4.904 4.640 -0.000 0.000 0.215 30 D C 1.407 177.706 176.300 -0.001 0.000 1.016 30 D CA 1.181 55.181 54.000 -0.001 0.000 0.870 30 D CB 0.270 41.069 40.800 -0.000 0.000 0.917 30 D HN 0.541 nan 8.370 nan 0.000 0.524 31 G N 0.546 109.346 108.800 -0.001 0.000 2.176 31 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.232 31 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.232 31 G C 0.106 175.005 174.900 -0.001 0.000 0.986 31 G CA -0.502 44.597 45.100 -0.001 0.000 0.643 31 G HN 0.195 nan 8.290 nan 0.000 0.522 32 N N 2.570 121.270 118.700 0.000 0.000 2.497 32 N HA 0.336 5.076 4.740 -0.000 0.000 0.268 32 N C -2.222 173.288 175.510 0.002 0.000 1.171 32 N CA -0.477 52.573 53.050 0.000 0.000 0.948 32 N CB 1.424 39.913 38.487 0.002 0.000 1.069 32 N HN 0.291 nan 8.380 nan 0.000 0.460 33 P HA 0.088 nan 4.420 nan 0.000 0.276 33 P C -0.640 176.664 177.300 0.006 0.000 1.244 33 P CA -0.255 62.845 63.100 0.001 0.000 0.801 33 P CB 1.282 32.978 31.700 -0.007 0.000 1.006 34 Q N 1.075 120.881 119.800 0.011 0.000 2.389 34 Q HA 0.618 4.958 4.340 -0.000 0.000 0.277 34 Q C -2.267 173.747 176.000 0.023 0.000 1.082 34 Q CA -0.965 54.849 55.803 0.019 0.000 0.810 34 Q CB 2.580 31.333 28.738 0.025 0.000 1.374 34 Q HN 0.329 nan 8.270 nan 0.000 0.422 35 V N 1.344 121.277 119.914 0.032 0.000 2.969 35 V HA 0.951 5.071 4.120 -0.000 0.000 0.304 35 V C -1.288 174.855 176.094 0.082 0.000 1.192 35 V CA 0.449 62.782 62.300 0.054 0.000 0.962 35 V CB 2.130 33.982 31.823 0.047 0.000 1.045 35 V HN 0.939 nan 8.190 nan 0.000 0.428 36 G N 5.232 114.096 108.800 0.107 0.000 2.632 36 G HA2 0.655 4.615 3.960 -0.000 0.000 0.292 36 G HA3 0.655 4.615 3.960 -0.000 0.000 0.292 36 G C -3.527 171.328 174.900 -0.075 0.000 1.465 36 G CA -0.805 44.339 45.100 0.073 0.000 0.824 36 G HN 0.650 nan 8.290 nan 0.000 0.509 37 P HA 0.367 nan 4.420 nan 0.000 0.275 37 P C -1.014 176.045 177.300 -0.401 0.000 1.228 37 P CA -0.287 62.361 63.100 -0.753 0.000 0.786 37 P CB 1.804 33.088 31.700 -0.694 0.000 0.927 38 K N 1.561 121.730 120.400 -0.384 0.000 2.701 38 K HA 0.440 4.760 4.320 -0.000 0.000 0.212 38 K C 1.107 177.602 176.600 -0.174 0.000 1.035 38 K CA -0.454 55.678 56.287 -0.258 0.000 1.048 38 K CB -0.286 32.014 32.500 -0.332 0.000 1.234 38 K HN 0.510 nan 8.250 nan 0.000 0.540 39 G N 0.982 109.695 108.800 -0.145 0.000 2.471 39 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.219 39 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.219 39 G C 0.545 175.425 174.900 -0.034 0.000 1.125 39 G CA 0.809 45.858 45.100 -0.086 0.000 0.775 39 G HN 0.626 nan 8.290 nan 0.000 0.548 43 V N 4.427 124.344 119.914 0.004 0.000 2.488 43 V HA 0.252 4.372 4.120 -0.000 0.000 0.277 43 V C 1.208 177.312 176.094 0.016 0.000 1.046 43 V CA -0.065 62.212 62.300 -0.037 0.000 0.986 43 V CB 0.772 32.569 31.823 -0.044 0.000 0.989 43 V HN 0.819 nan 8.190 nan 0.000 0.475 44 L N 3.167 124.411 121.223 0.035 0.000 2.221 44 L HA 0.248 4.588 4.340 -0.000 0.000 0.202 44 L C 0.523 177.425 176.870 0.055 0.000 1.074 44 L CA 0.642 55.514 54.840 0.053 0.000 0.795 44 L CB 0.095 42.199 42.059 0.075 0.000 0.960 44 L HN 0.927 nan 8.230 nan 0.000 0.458 45 D N -3.618 116.828 120.400 0.076 0.000 2.713 45 D HA 0.180 4.820 4.640 -0.000 0.000 0.306 45 D C -2.509 173.828 176.300 0.063 0.000 1.299 45 D CA -1.389 52.658 54.000 0.079 0.000 0.823 45 D CB 0.585 41.448 40.800 0.105 0.000 1.353 45 D HN -0.352 nan 8.370 nan 0.000 0.447 46 P HA 0.076 nan 4.420 nan 0.000 0.228 46 P C 0.395 177.674 177.300 -0.035 0.000 1.151 46 P CA 0.857 63.964 63.100 0.011 0.000 0.770 46 P CB 0.218 31.929 31.700 0.018 0.000 0.786 47 S N -2.837 112.832 115.700 -0.051 0.000 2.629 47 S HA 0.170 4.640 4.470 -0.000 0.000 0.236 47 S C -0.122 174.134 174.600 -0.573 0.000 1.010 47 S CA -0.228 57.817 58.200 -0.259 0.000 0.981 47 S CB -0.163 62.865 63.200 -0.286 0.000 0.919 47 S HN 0.274 nan 8.310 nan 0.000 0.514 48 H N 0.036 119.081 119.070 -0.041 0.000 2.865 48 H HA 0.614 5.170 4.556 -0.000 0.000 0.362 48 H C -0.846 174.450 175.328 -0.053 0.000 1.114 48 H CA -0.570 55.459 56.048 -0.031 0.000 1.208 48 H CB 1.177 30.935 29.762 -0.007 0.000 1.727 48 H HN 0.028 nan 8.280 nan 0.000 0.534 49 L N 1.434 122.695 121.223 0.062 0.000 2.256 49 L HA 0.636 4.976 4.340 -0.000 0.000 0.261 49 L C -0.595 176.342 176.870 0.112 0.000 1.022 49 L CA -0.908 53.945 54.840 0.022 0.000 0.828 49 L CB 2.140 44.153 42.059 -0.076 0.000 1.374 49 L HN 0.522 nan 8.230 nan 0.000 0.436 50 Q N 0.630 120.504 119.800 0.124 0.000 2.353 50 Q HA 0.461 4.801 4.340 -0.000 0.000 0.275 50 Q C -2.095 174.024 176.000 0.198 0.000 1.029 50 Q CA -0.670 55.214 55.803 0.136 0.000 0.848 50 Q CB 2.756 31.554 28.738 0.100 0.000 1.390 50 Q HN 0.528 nan 8.270 nan 0.000 0.401 51 Y N 0.611 120.950 120.300 0.064 0.000 2.677 51 Y HA 0.729 5.279 4.550 -0.000 0.000 0.334 51 Y C -1.889 174.035 175.900 0.039 0.000 1.154 51 Y CA -1.324 56.798 58.100 0.037 0.000 1.070 51 Y CB 1.218 39.694 38.460 0.026 0.000 1.294 51 Y HN 0.476 nan 8.280 nan 0.000 0.475 52 L N 1.941 123.242 121.223 0.130 0.000 2.317 52 L HA 0.482 4.822 4.340 -0.000 0.000 0.281 52 L C -0.718 176.196 176.870 0.073 0.000 1.024 52 L CA -0.809 54.032 54.840 0.001 0.000 0.810 52 L CB 1.740 43.758 42.059 -0.069 0.000 1.240 52 L HN 0.690 nan 8.230 nan 0.000 0.427 53 E N 2.286 122.484 120.200 -0.003 0.000 2.035 53 E HA 0.182 4.532 4.350 -0.000 0.000 0.271 53 E C 0.027 176.524 176.600 -0.173 0.000 0.953 53 E CA -0.130 56.277 56.400 0.011 0.000 0.777 53 E CB 0.914 30.663 29.700 0.081 0.000 1.104 53 E HN 0.391 nan 8.360 nan 0.000 0.408 54 K N 1.435 121.724 120.400 -0.184 0.000 2.284 54 K HA 0.018 4.338 4.320 -0.000 0.000 0.198 54 K C 1.309 177.764 176.600 -0.241 0.000 1.048 54 K CA 1.303 57.445 56.287 -0.240 0.000 0.987 54 K CB 0.507 32.838 32.500 -0.283 0.000 0.800 54 K HN 0.542 nan 8.250 nan 0.000 0.486 55 T N -1.972 112.462 114.554 -0.200 0.000 2.990 55 T HA 0.147 4.497 4.350 -0.000 0.000 0.249 55 T C 0.200 174.778 174.700 -0.203 0.000 1.039 55 T CA -0.369 61.632 62.100 -0.164 0.000 1.036 55 T CB -0.033 68.780 68.868 -0.091 0.000 0.994 55 T HN -0.001 nan 8.240 nan 0.000 0.489 56 K N 1.612 121.855 120.400 -0.262 0.000 3.244 56 K HA -0.116 4.204 4.320 -0.000 0.000 0.270 56 K C 0.739 177.316 176.600 -0.037 0.000 1.016 56 K CA 0.023 56.070 56.287 -0.401 0.000 0.754 56 K CB -1.840 30.221 32.500 -0.733 0.000 1.326 56 K HN 0.630 nan 8.250 nan 0.000 0.465 57 G N 0.588 109.434 108.800 0.076 0.000 3.022 57 G HA2 0.090 4.050 3.960 -0.000 0.000 0.157 57 G HA3 0.090 4.050 3.960 -0.000 0.000 0.157 57 G C 0.642 175.642 174.900 0.166 0.000 1.468 57 G CA 0.261 45.424 45.100 0.105 0.000 1.058 57 G HN 0.363 nan 8.290 nan 0.000 0.581 58 E N -0.628 119.636 120.200 0.108 0.000 2.076 58 E HA 0.051 4.401 4.350 -0.000 0.000 0.190 58 E C 2.604 179.260 176.600 0.095 0.000 0.979 58 E CA 1.076 57.530 56.400 0.089 0.000 0.807 58 E CB -0.253 29.480 29.700 0.055 0.000 0.761 58 E HN 0.360 nan 8.360 nan 0.000 0.454 59 A N 0.574 123.458 122.820 0.107 0.000 1.883 59 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 59 A C 2.103 179.782 177.584 0.157 0.000 1.186 59 A CA 1.688 53.793 52.037 0.113 0.000 0.624 59 A CB -1.090 17.977 19.000 0.110 0.000 0.822 59 A HN 0.615 nan 8.150 nan 0.000 0.444 60 Y N 0.861 121.218 120.300 0.095 0.000 2.128 60 Y HA -0.213 4.338 4.550 0.000 0.000 0.284 60 Y C 2.291 178.245 175.900 0.089 0.000 1.154 60 Y CA 2.235 60.404 58.100 0.115 0.000 1.149 60 Y CB -0.182 38.349 38.460 0.119 0.000 0.976 60 Y HN 0.333 nan 8.280 nan 0.000 0.505 61 E N 0.351 120.529 120.200 -0.036 0.000 2.110 61 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 61 E C 1.826 178.353 176.600 -0.122 0.000 0.988 61 E CA 1.202 57.520 56.400 -0.136 0.000 0.804 61 E CB -0.452 29.261 29.700 0.023 0.000 0.745 61 E HN 0.568 nan 8.360 nan 0.000 0.458 62 N N 0.736 119.407 118.700 -0.047 0.000 2.142 62 N HA -0.059 4.681 4.740 -0.000 0.000 0.186 62 N C 2.076 177.557 175.510 -0.048 0.000 1.023 62 N CA 0.621 53.653 53.050 -0.031 0.000 0.852 62 N CB -0.270 38.221 38.487 0.006 0.000 0.998 62 N HN 0.198 nan 8.380 nan 0.000 0.424 63 I N 1.325 121.865 120.570 -0.051 0.000 2.226 63 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 63 I C 2.361 178.412 176.117 -0.110 0.000 1.100 63 I CA 0.983 62.257 61.300 -0.044 0.000 1.374 63 I CB -0.178 37.834 38.000 0.020 0.000 1.057 63 I HN 0.159 nan 8.210 nan 0.000 0.413 64 K N 1.514 121.775 120.400 -0.232 0.000 2.152 64 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 64 K C 1.901 178.420 176.600 -0.136 0.000 1.048 64 K CA 1.518 57.657 56.287 -0.245 0.000 0.933 64 K CB -0.018 32.228 32.500 -0.422 0.000 0.721 64 K HN 0.267 nan 8.250 nan 0.000 0.447 65 R N -1.170 119.267 120.500 -0.105 0.000 2.334 65 R HA 0.106 4.446 4.340 -0.000 0.000 0.216 65 R C 0.568 176.842 176.300 -0.043 0.000 0.905 65 R CA 0.489 56.551 56.100 -0.063 0.000 1.064 65 R CB 0.844 31.114 30.300 -0.050 0.000 1.046 65 R HN 0.513 nan 8.270 nan 0.000 0.508 66 G N 0.353 109.127 108.800 -0.043 0.000 2.175 66 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.182 66 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.182 66 G C 0.052 174.946 174.900 -0.011 0.000 1.003 66 G CA -0.056 45.028 45.100 -0.026 0.000 0.666 66 G HN 0.243 nan 8.290 nan 0.000 0.506 67 S N 0.786 116.481 115.700 -0.008 0.000 2.552 67 S HA 0.387 4.857 4.470 -0.000 0.000 0.289 67 S C 1.115 175.728 174.600 0.021 0.000 1.304 67 S CA 0.394 58.598 58.200 0.008 0.000 1.063 67 S CB 0.333 63.540 63.200 0.012 0.000 0.848 67 S HN 0.437 nan 8.310 nan 0.000 0.499 68 K N 2.219 122.635 120.400 0.027 0.000 2.132 68 K HA 0.409 4.729 4.320 -0.000 0.000 0.240 68 K C -0.750 175.881 176.600 0.052 0.000 1.036 68 K CA -0.615 55.696 56.287 0.041 0.000 0.888 68 K CB 0.531 33.057 32.500 0.043 0.000 1.071 68 K HN 0.396 nan 8.250 nan 0.000 0.502 69 V N 0.962 120.916 119.914 0.068 0.000 2.531 69 V HA 0.412 4.532 4.120 -0.000 0.000 0.301 69 V C -0.619 175.521 176.094 0.078 0.000 1.034 69 V CA -0.983 61.364 62.300 0.077 0.000 0.865 69 V CB 1.448 33.339 31.823 0.112 0.000 0.995 69 V HN 0.868 nan 8.190 nan 0.000 0.424 70 A N 6.083 128.939 122.820 0.060 0.000 2.312 70 A HA 0.945 5.265 4.320 -0.000 0.000 0.326 70 A C -0.826 176.805 177.584 0.078 0.000 1.172 70 A CA -0.466 51.608 52.037 0.062 0.000 0.821 70 A CB 0.764 19.770 19.000 0.010 0.000 1.166 70 A HN 0.800 nan 8.150 nan 0.000 0.493 71 L N 1.884 123.183 121.223 0.127 0.000 2.370 71 L HA 0.777 5.117 4.340 -0.000 0.000 0.266 71 L C -0.730 176.232 176.870 0.153 0.000 1.002 71 L CA -1.025 53.916 54.840 0.169 0.000 0.818 71 L CB 1.984 44.224 42.059 0.301 0.000 1.325 71 L HN 0.506 nan 8.230 nan 0.000 0.418 72 V N 1.321 121.293 119.914 0.096 0.000 2.789 72 V HA 0.867 4.987 4.120 -0.000 0.000 0.311 72 V C -0.984 175.038 176.094 -0.119 0.000 1.073 72 V CA -0.213 62.080 62.300 -0.011 0.000 0.921 72 V CB 1.984 33.792 31.823 -0.025 0.000 1.009 72 V HN 0.845 nan 8.190 nan 0.000 0.426 73 A N 5.526 128.126 122.820 -0.366 0.000 2.360 73 A HA 0.935 5.255 4.320 -0.000 0.000 0.309 73 A C -0.192 177.237 177.584 -0.258 0.000 1.311 73 A CA 0.050 51.825 52.037 -0.437 0.000 0.805 73 A CB 0.917 19.293 19.000 -1.040 0.000 1.144 73 A HN 1.807 nan 8.150 nan 0.000 0.486 74 A N 2.147 124.884 122.820 -0.138 0.000 2.331 74 A HA 0.656 4.976 4.320 -0.000 0.000 0.320 74 A C -0.802 176.734 177.584 -0.079 0.000 1.138 74 A CA -0.435 51.539 52.037 -0.104 0.000 0.790 74 A CB 0.848 19.788 19.000 -0.099 0.000 1.206 74 A HN 0.620 nan 8.150 nan 0.000 0.470 75 D N 3.406 123.764 120.400 -0.070 0.000 2.499 75 D HA 0.286 4.926 4.640 -0.000 0.000 0.225 75 D C 0.926 177.182 176.300 -0.073 0.000 1.124 75 D CA -0.204 53.766 54.000 -0.050 0.000 0.938 75 D CB 0.946 41.729 40.800 -0.028 0.000 1.014 75 D HN 0.114 nan 8.370 nan 0.000 0.517 76 V N 4.790 124.645 119.914 -0.098 0.000 2.358 76 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 76 V C -0.655 175.310 176.094 -0.214 0.000 1.047 76 V CA 1.350 63.547 62.300 -0.170 0.000 1.035 76 V CB -1.086 30.647 31.823 -0.150 0.000 0.658 76 V HN 0.463 nan 8.190 nan 0.000 0.452 77 P HA -0.102 nan 4.420 nan 0.000 0.216 77 P C 1.673 179.019 177.300 0.077 0.000 1.150 77 P CA 1.564 64.647 63.100 -0.029 0.000 0.837 77 P CB -0.052 31.650 31.700 0.003 0.000 0.786 78 S N -2.573 113.164 115.700 0.063 0.000 2.593 78 S HA 0.024 4.494 4.470 -0.000 0.000 0.217 78 S C -0.131 174.606 174.600 0.230 0.000 0.966 78 S CA -0.076 58.210 58.200 0.143 0.000 0.914 78 S CB -1.040 62.199 63.200 0.065 0.000 0.776 78 S HN 0.273 nan 8.310 nan 0.000 0.523 79 H N 1.553 120.615 119.070 -0.014 0.000 2.770 79 H HA -0.130 4.426 4.556 -0.000 0.000 0.309 79 H C 0.177 175.496 175.328 -0.014 0.000 1.206 79 H CA 0.830 56.869 56.048 -0.015 0.000 1.147 79 H CB -2.278 27.477 29.762 -0.011 0.000 1.422 79 H HN 0.464 nan 8.280 nan 0.000 0.420 80 T N -2.439 112.139 114.554 0.040 0.000 2.900 80 T HA 0.947 5.297 4.350 -0.000 0.000 0.295 80 T C -0.144 174.542 174.700 -0.023 0.000 1.044 80 T CA -0.371 61.741 62.100 0.019 0.000 0.995 80 T CB 3.137 72.018 68.868 0.021 0.000 1.072 80 T HN 0.908 nan 8.240 nan 0.000 0.473 81 A N 0.981 123.788 122.820 -0.023 0.000 2.597 81 A HA 0.828 5.148 4.320 -0.000 0.000 0.292 81 A C -1.463 176.100 177.584 -0.036 0.000 1.057 81 A CA -0.729 51.275 52.037 -0.055 0.000 0.674 81 A CB 1.614 20.578 19.000 -0.060 0.000 1.278 81 A HN 1.667 nan 8.150 nan 0.000 0.416 82 V N 1.000 120.868 119.914 -0.077 0.000 2.925 82 V HA 0.912 5.032 4.120 -0.000 0.000 0.311 82 V C -0.616 175.485 176.094 0.011 0.000 1.104 82 V CA -0.562 61.735 62.300 -0.005 0.000 0.954 82 V CB 1.933 33.773 31.823 0.029 0.000 1.022 82 V HN 1.313 nan 8.190 nan 0.000 0.427 83 R N 3.977 124.569 120.500 0.153 0.000 2.750 83 R HA 0.896 5.236 4.340 -0.000 0.000 0.281 83 R C -1.611 174.923 176.300 0.391 0.000 0.972 83 R CA -0.266 55.954 56.100 0.200 0.000 0.912 83 R CB 2.278 32.619 30.300 0.068 0.000 1.187 83 R HN 0.992 nan 8.270 nan 0.000 0.464 84 V N 1.479 121.610 119.914 0.362 0.000 2.962 84 V HA 0.693 4.813 4.120 -0.000 0.000 0.313 84 V C -1.653 174.624 176.094 0.304 0.000 1.099 84 V CA -1.093 61.422 62.300 0.358 0.000 0.971 84 V CB 1.852 33.821 31.823 0.244 0.000 1.028 84 V HN 0.713 nan 8.190 nan 0.000 0.430 85 L N 3.503 124.923 121.223 0.328 0.000 2.322 85 L HA 1.020 5.360 4.340 -0.000 0.000 0.281 85 L C 0.038 176.983 176.870 0.126 0.000 1.014 85 L CA 0.088 55.060 54.840 0.220 0.000 0.815 85 L CB 1.080 43.305 42.059 0.277 0.000 1.247 85 L HN 1.373 nan 8.230 nan 0.000 0.421 86 A N 2.536 125.412 122.820 0.093 0.000 2.556 86 A HA 0.823 5.143 4.320 -0.000 0.000 0.294 86 A C -0.776 176.844 177.584 0.059 0.000 1.091 86 A CA -0.553 51.520 52.037 0.059 0.000 0.704 86 A CB 1.441 20.477 19.000 0.059 0.000 1.300 86 A HN 0.593 nan 8.150 nan 0.000 0.406 87 T N 1.326 115.906 114.554 0.043 0.000 2.875 87 T HA 0.644 4.994 4.350 -0.000 0.000 0.284 87 T C 0.291 175.025 174.700 0.056 0.000 0.995 87 T CA 0.332 62.457 62.100 0.042 0.000 1.060 87 T CB 1.441 70.324 68.868 0.025 0.000 0.967 87 T HN 1.245 nan 8.240 nan 0.000 0.476 88 A N 2.129 124.981 122.820 0.053 0.000 2.303 88 A HA 0.715 5.035 4.320 -0.000 0.000 0.317 88 A C -0.228 177.361 177.584 0.008 0.000 1.149 88 A CA -0.599 51.471 52.037 0.055 0.000 0.822 88 A CB 0.765 19.809 19.000 0.073 0.000 1.131 88 A HN 0.707 nan 8.150 nan 0.000 0.493 89 E N 1.280 121.477 120.200 -0.005 0.000 2.218 89 E HA 0.510 4.860 4.350 -0.000 0.000 0.263 89 E C -1.579 174.927 176.600 -0.156 0.000 0.879 89 E CA -0.372 55.965 56.400 -0.105 0.000 0.762 89 E CB 1.526 31.163 29.700 -0.105 0.000 1.166 89 E HN 0.340 nan 8.360 nan 0.000 0.415 90 V N 5.780 125.565 119.914 -0.216 0.000 2.407 90 V HA 0.322 4.442 4.120 -0.000 0.000 0.278 90 V C -0.291 175.617 176.094 -0.310 0.000 1.037 90 V CA -0.622 61.584 62.300 -0.155 0.000 0.900 90 V CB 1.111 32.892 31.823 -0.070 0.000 0.983 90 V HN 0.681 nan 8.190 nan 0.000 0.459 91 H N 4.204 123.255 119.070 -0.033 0.000 2.595 91 H HA 0.371 4.927 4.556 -0.000 0.000 0.313 91 H C 0.340 175.607 175.328 -0.101 0.000 1.023 91 H CA -0.329 55.708 56.048 -0.019 0.000 1.218 91 H CB 1.911 31.753 29.762 0.133 0.000 1.403 91 H HN 0.741 nan 8.280 nan 0.000 0.477 92 E N 1.542 121.643 120.200 -0.164 0.000 2.065 92 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 92 E C -0.008 176.580 176.600 -0.020 0.000 0.960 92 E CA 0.667 56.812 56.400 -0.426 0.000 0.824 92 E CB 0.640 29.833 29.700 -0.846 0.000 0.793 92 E HN 0.400 nan 8.360 nan 0.000 0.459 93 D N 0.961 121.363 120.400 0.004 0.000 3.118 93 D HA 0.024 4.664 4.640 -0.000 0.000 0.352 93 D C -1.353 174.979 176.300 0.054 0.000 1.498 93 D CA -0.133 53.904 54.000 0.061 0.000 0.759 93 D CB 0.027 40.868 40.800 0.069 0.000 1.251 93 D HN 0.024 nan 8.370 nan 0.000 0.504 94 D N -1.331 119.117 120.400 0.079 0.000 2.451 94 D HA 0.130 4.770 4.640 -0.000 0.000 0.259 94 D C 1.045 177.395 176.300 0.083 0.000 1.201 94 D CA -0.341 53.712 54.000 0.088 0.000 1.028 94 D CB 0.679 41.560 40.800 0.135 0.000 1.095 94 D HN -0.208 nan 8.370 nan 0.000 0.539 95 D N -1.317 119.130 120.400 0.078 0.000 2.178 95 D HA -0.189 4.451 4.640 -0.000 0.000 0.201 95 D C 1.572 177.908 176.300 0.059 0.000 0.980 95 D CA 1.070 55.104 54.000 0.057 0.000 0.842 95 D CB -0.393 40.438 40.800 0.051 0.000 0.948 95 D HN 0.453 nan 8.370 nan 0.000 0.472 96 Y N 1.770 122.036 120.300 -0.057 0.000 2.163 96 Y HA -0.141 4.409 4.550 0.000 0.000 0.288 96 Y C 2.350 178.176 175.900 -0.124 0.000 1.136 96 Y CA 1.589 59.607 58.100 -0.137 0.000 1.147 96 Y CB -0.464 37.820 38.460 -0.293 0.000 0.987 96 Y HN -0.053 nan 8.280 nan 0.000 0.509 97 A N 0.463 123.254 122.820 -0.049 0.000 1.908 97 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 97 A C 2.218 179.743 177.584 -0.099 0.000 1.181 97 A CA 2.197 54.189 52.037 -0.075 0.000 0.627 97 A CB -0.626 18.423 19.000 0.081 0.000 0.818 97 A HN 0.546 nan 8.150 nan 0.000 0.445 98 K N -0.529 119.841 120.400 -0.050 0.000 2.057 98 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 98 K C 2.215 178.766 176.600 -0.081 0.000 1.049 98 K CA 1.628 57.891 56.287 -0.040 0.000 0.931 98 K CB -0.156 32.337 32.500 -0.012 0.000 0.714 98 K HN 0.479 nan 8.250 nan 0.000 0.440 99 K N 0.892 121.218 120.400 -0.123 0.000 2.032 99 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 99 K C 1.963 178.454 176.600 -0.182 0.000 1.048 99 K CA 1.218 57.421 56.287 -0.140 0.000 0.927 99 K CB 0.029 32.437 32.500 -0.153 0.000 0.712 99 K HN -0.076 nan 8.250 nan 0.000 0.441 100 V N 1.240 120.978 119.914 -0.294 0.000 2.358 100 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 100 V C 2.102 178.122 176.094 -0.124 0.000 1.047 100 V CA 1.531 63.671 62.300 -0.267 0.000 1.035 100 V CB -0.271 31.306 31.823 -0.411 0.000 0.658 100 V HN 0.318 nan 8.190 nan 0.000 0.452 101 L N 0.041 121.211 121.223 -0.088 0.000 2.395 101 L HA 0.025 4.365 4.340 -0.000 0.000 0.218 101 L C 2.535 179.395 176.870 -0.017 0.000 1.130 101 L CA 0.830 55.660 54.840 -0.016 0.000 0.826 101 L CB -0.639 41.429 42.059 0.015 0.000 0.941 101 L HN 0.328 nan 8.230 nan 0.000 0.451 102 A N -0.111 122.686 122.820 -0.039 0.000 2.070 102 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 102 A C 2.230 179.794 177.584 -0.032 0.000 1.159 102 A CA 1.289 53.305 52.037 -0.035 0.000 0.656 102 A CB -0.260 18.716 19.000 -0.040 0.000 0.800 102 A HN 0.244 nan 8.150 nan 0.000 0.453 103 K N 0.045 120.427 120.400 -0.029 0.000 2.437 103 K HA 0.167 4.487 4.320 -0.000 0.000 0.198 103 K C 0.501 177.097 176.600 -0.006 0.000 1.024 103 K CA 0.632 56.907 56.287 -0.020 0.000 1.148 103 K CB -0.629 31.859 32.500 -0.021 0.000 0.860 103 K HN 0.883 nan 8.250 nan 0.000 0.515 104 T N -4.209 110.343 114.554 -0.005 0.000 2.865 104 T HA 0.506 4.856 4.350 -0.000 0.000 0.294 104 T C 0.696 175.334 174.700 -0.104 0.000 1.119 104 T CA 0.009 62.116 62.100 0.012 0.000 1.007 104 T CB 1.925 70.886 68.868 0.156 0.000 1.225 104 T HN 0.024 nan 8.240 nan 0.000 0.515 105 E N 0.178 120.195 120.200 -0.305 0.000 2.403 105 E HA 0.355 4.705 4.350 -0.000 0.000 0.187 105 E C -0.204 175.939 176.600 -0.761 0.000 1.073 105 E CA -0.298 55.771 56.400 -0.552 0.000 0.888 105 E CB -0.634 28.653 29.700 -0.689 0.000 1.035 105 E HN 0.600 nan 8.360 nan 0.000 0.471 106 F N 0.154 120.090 119.950 -0.023 0.000 2.530 106 F HA 0.283 4.810 4.527 0.000 0.000 0.318 106 F C -1.602 174.182 175.800 -0.026 0.000 1.356 106 F CA -2.461 55.522 58.000 -0.028 0.000 1.135 106 F CB 2.128 41.111 39.000 -0.028 0.000 1.315 106 F HN -0.022 nan 8.300 nan 0.000 0.549 107 P HA -0.072 nan 4.420 nan 0.000 0.226 107 P C 0.379 177.718 177.300 0.064 0.000 1.153 107 P CA 1.143 64.270 63.100 0.046 0.000 0.777 107 P CB 0.430 32.134 31.700 0.006 0.000 0.794 108 N N -0.485 118.255 118.700 0.066 0.000 2.203 108 N HA 0.173 4.913 4.740 -0.000 0.000 0.207 108 N C 0.710 176.212 175.510 -0.013 0.000 1.130 108 N CA -0.102 52.973 53.050 0.042 0.000 0.861 108 N CB 0.372 38.865 38.487 0.010 0.000 1.005 108 N HN 0.100 nan 8.380 nan 0.000 0.507 109 A N 0.545 123.380 122.820 0.024 0.000 2.346 109 A HA 0.492 4.812 4.320 -0.000 0.000 0.252 109 A C -0.257 177.370 177.584 0.071 0.000 1.089 109 A CA -0.046 51.950 52.037 -0.068 0.000 0.797 109 A CB 0.204 19.195 19.000 -0.015 0.000 1.047 109 A HN 0.008 nan 8.150 nan 0.000 0.494 110 F N -0.333 119.589 119.950 -0.048 0.000 2.399 110 F HA 0.506 5.033 4.527 -0.000 0.000 0.328 110 F C 0.333 176.108 175.800 -0.041 0.000 1.084 110 F CA -1.295 56.689 58.000 -0.026 0.000 1.053 110 F CB 1.368 40.351 39.000 -0.029 0.000 1.209 110 F HN 0.181 nan 8.300 nan 0.000 0.502 111 V N 3.173 123.209 119.914 0.204 0.000 2.370 111 V HA 0.460 4.580 4.120 -0.000 0.000 0.283 111 V C -0.495 175.646 176.094 0.078 0.000 1.023 111 V CA -0.755 61.595 62.300 0.082 0.000 0.857 111 V CB 1.568 33.435 31.823 0.072 0.000 0.985 111 V HN 0.471 nan 8.190 nan 0.000 0.443 112 V N 4.798 124.612 119.914 -0.166 0.000 2.357 112 V HA 0.451 4.571 4.120 -0.000 0.000 0.284 112 V C -0.180 175.850 176.094 -0.107 0.000 1.018 112 V CA -0.758 61.405 62.300 -0.229 0.000 0.841 112 V CB 1.676 33.081 31.823 -0.697 0.000 0.991 112 V HN 0.853 nan 8.190 nan 0.000 0.437 113 N N 4.243 123.005 118.700 0.102 0.000 2.456 113 N HA 0.652 5.392 4.740 -0.000 0.000 0.288 113 N C -0.948 174.641 175.510 0.131 0.000 1.059 113 N CA -0.307 52.833 53.050 0.149 0.000 0.946 113 N CB 1.608 40.218 38.487 0.206 0.000 1.150 113 N HN 0.568 nan 8.380 nan 0.000 0.479 114 L N 1.889 123.202 121.223 0.151 0.000 2.325 114 L HA 0.433 4.773 4.340 -0.000 0.000 0.281 114 L C -0.196 176.729 176.870 0.092 0.000 1.004 114 L CA -0.887 54.030 54.840 0.128 0.000 0.823 114 L CB 1.399 43.542 42.059 0.139 0.000 1.236 114 L HN 0.458 nan 8.230 nan 0.000 0.415 115 N N 3.899 122.633 118.700 0.056 0.000 2.426 115 N HA 0.369 5.109 4.740 -0.000 0.000 0.257 115 N C -0.544 174.902 175.510 -0.106 0.000 1.002 115 N CA -0.345 52.667 53.050 -0.064 0.000 0.942 115 N CB 0.766 39.266 38.487 0.021 0.000 1.112 115 N HN 0.437 nan 8.380 nan 0.000 0.499 116 I N 2.866 123.317 120.570 -0.198 0.000 2.618 116 I HA -0.014 4.156 4.170 -0.000 0.000 0.284 116 I C 1.233 177.296 176.117 -0.090 0.000 1.146 116 I CA 0.347 61.580 61.300 -0.112 0.000 1.425 116 I CB 0.768 38.691 38.000 -0.130 0.000 1.383 116 I HN 0.665 nan 8.210 nan 0.000 0.562 117 E N 3.478 123.658 120.200 -0.033 0.000 2.290 117 E HA 0.048 4.398 4.350 -0.000 0.000 0.197 117 E C -0.008 176.560 176.600 -0.053 0.000 0.948 117 E CA 0.368 56.751 56.400 -0.030 0.000 0.895 117 E CB 0.599 30.302 29.700 0.006 0.000 0.865 117 E HN 0.509 nan 8.360 nan 0.000 0.486 118 E N 0.074 120.242 120.200 -0.054 0.000 2.352 118 E HA 0.262 4.612 4.350 -0.000 0.000 0.280 118 E C -1.785 174.696 176.600 -0.197 0.000 0.930 118 E CA -0.544 55.738 56.400 -0.197 0.000 0.765 118 E CB 2.007 31.523 29.700 -0.305 0.000 1.219 118 E HN -0.180 nan 8.360 nan 0.000 0.434 119 V N 3.991 123.726 119.914 -0.298 0.000 2.581 119 V HA 0.647 4.767 4.120 -0.000 0.000 0.303 119 V C -0.721 175.150 176.094 -0.372 0.000 1.041 119 V CA -0.584 61.624 62.300 -0.153 0.000 0.907 119 V CB 0.927 32.731 31.823 -0.032 0.000 0.994 119 V HN 0.555 nan 8.190 nan 0.000 0.442 120 F N 1.968 121.945 119.950 0.044 0.000 2.551 120 F HA 0.927 5.454 4.527 -0.000 0.000 0.316 120 F C 0.316 176.132 175.800 0.026 0.000 1.089 120 F CA -0.431 57.587 58.000 0.029 0.000 0.915 120 F CB 2.148 41.162 39.000 0.024 0.000 1.186 120 F HN 0.727 nan 8.300 nan 0.000 0.456 121 A N 0.000 122.933 122.820 0.189 0.000 2.254 121 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 121 A CA 0.000 52.105 52.037 0.114 0.000 0.836 121 A CB 0.000 19.047 19.000 0.078 0.000 0.831 121 A HN 0.000 nan 8.150 nan 0.000 0.486