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 1yxl_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLYQFKNMIQ cTVPSXRSWQ DFADYGcYcG KGGSGTPVDD LDRccQVHDN DATA SEQUENCE cYNEAENISG cRPYFKTYSY EcTQGTLTcK GDNNAcAASV cDcDRLAAIc DATA SEQUENCE FAGAPYNDAN YNIDLKARcN 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.487 175.510 -0.038 0.000 1.280 1 N CA 0.000 52.976 53.050 -0.123 0.000 0.885 1 N CB 0.000 38.433 38.487 -0.089 0.000 1.341 2 L N -0.730 120.465 121.223 -0.048 0.000 2.081 2 L HA -0.198 4.141 4.340 -0.001 0.000 0.212 2 L C 1.923 178.788 176.870 -0.009 0.000 1.080 2 L CA 1.855 56.697 54.840 0.002 0.000 0.754 2 L CB -0.553 41.430 42.059 -0.127 0.000 0.893 2 L HN 0.657 nan 8.230 nan 0.000 0.433 3 Y N 1.055 121.271 120.300 -0.140 0.000 2.181 3 Y HA -0.300 4.249 4.550 -0.001 0.000 0.288 3 Y C 2.690 178.502 175.900 -0.146 0.000 1.146 3 Y CA 1.770 59.763 58.100 -0.178 0.000 1.164 3 Y CB -0.255 38.125 38.460 -0.133 0.000 0.982 3 Y HN 0.200 nan 8.280 nan 0.000 0.515 4 Q N -1.210 118.507 119.800 -0.138 0.000 2.079 4 Q HA -0.166 4.174 4.340 -0.001 0.000 0.200 4 Q C 2.113 178.010 176.000 -0.171 0.000 0.974 4 Q CA 1.544 57.217 55.803 -0.217 0.000 0.840 4 Q CB -0.458 28.047 28.738 -0.387 0.000 0.898 4 Q HN 0.530 nan 8.270 nan 0.000 0.430 5 F N 2.261 122.089 119.950 -0.203 0.000 2.134 5 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 5 F C 2.183 177.852 175.800 -0.219 0.000 1.097 5 F CA 1.500 59.406 58.000 -0.157 0.000 1.264 5 F CB -0.274 38.702 39.000 -0.040 0.000 1.001 5 F HN -0.114 nan 8.300 nan 0.000 0.479 6 K N 0.327 120.496 120.400 -0.385 0.000 2.044 6 K HA -0.241 4.079 4.320 -0.001 0.000 0.210 6 K C 1.964 178.287 176.600 -0.460 0.000 1.049 6 K CA 1.855 57.776 56.287 -0.609 0.000 0.927 6 K CB -0.457 31.470 32.500 -0.956 0.000 0.713 6 K HN 0.334 nan 8.250 nan 0.000 0.443 7 N N 0.426 118.871 118.700 -0.425 0.000 2.188 7 N HA -0.129 4.611 4.740 -0.001 0.000 0.184 7 N C 1.949 177.394 175.510 -0.108 0.000 1.018 7 N CA 1.408 54.304 53.050 -0.257 0.000 0.858 7 N CB -0.098 38.252 38.487 -0.229 0.000 0.989 7 N HN 0.330 nan 8.380 nan 0.000 0.426 8 M N 0.647 120.180 119.600 -0.112 0.000 2.108 8 M HA -0.146 4.333 4.480 -0.001 0.000 0.261 8 M C 2.082 178.291 176.300 -0.153 0.000 1.066 8 M CA 1.425 56.681 55.300 -0.073 0.000 1.107 8 M CB -0.386 32.170 32.600 -0.073 0.000 1.356 8 M HN 0.090 nan 8.290 nan 0.000 0.406 9 I N -0.120 120.279 120.570 -0.285 0.000 2.226 9 I HA -0.303 3.867 4.170 -0.001 0.000 0.245 9 I C 2.406 178.461 176.117 -0.103 0.000 1.100 9 I CA 1.360 62.498 61.300 -0.270 0.000 1.374 9 I CB -0.477 37.316 38.000 -0.345 0.000 1.057 9 I HN 0.379 nan 8.210 nan 0.000 0.413 10 Q N -0.601 119.157 119.800 -0.070 0.000 2.226 10 Q HA -0.238 4.101 4.340 -0.001 0.000 0.204 10 Q C 2.387 178.382 176.000 -0.009 0.000 0.975 10 Q CA 1.558 57.357 55.803 -0.007 0.000 0.866 10 Q CB -0.239 28.483 28.738 -0.027 0.000 0.915 10 Q HN 0.603 nan 8.270 nan 0.000 0.440 11 c N 0.037 118.623 118.600 -0.024 0.000 2.551 11 c HA 0.031 4.601 4.570 -0.001 0.000 0.277 11 c C 2.735 176.819 174.090 -0.010 0.000 1.349 11 c CA 1.183 57.508 56.329 -0.006 0.000 1.750 11 c CB -0.627 41.891 42.510 0.014 0.000 2.058 11 c HN 0.677 nan 8.230 nan 0.000 0.518 12 T N -2.490 112.045 114.554 -0.031 0.000 3.051 12 T HA 0.157 4.507 4.350 -0.001 0.000 0.255 12 T C 0.506 175.200 174.700 -0.011 0.000 1.085 12 T CA 0.633 62.715 62.100 -0.030 0.000 1.109 12 T CB -0.018 68.813 68.868 -0.062 0.000 0.921 12 T HN 0.175 nan 8.240 nan 0.000 0.488 13 V N 3.233 123.144 119.914 -0.004 0.000 2.468 13 V HA 0.322 4.441 4.120 -0.001 0.000 0.256 13 V C -1.908 174.223 176.094 0.061 0.000 0.998 13 V CA -1.421 60.907 62.300 0.047 0.000 1.114 13 V CB 1.136 33.013 31.823 0.090 0.000 1.378 13 V HN 0.188 nan 8.190 nan 0.000 0.573 14 P HA -0.050 nan 4.420 nan 0.000 0.226 14 P C 1.055 178.371 177.300 0.027 0.000 1.153 14 P CA 0.859 63.978 63.100 0.032 0.000 0.777 14 P CB 0.323 32.033 31.700 0.018 0.000 0.794 18 S N 0.744 116.393 115.700 -0.085 0.000 2.533 18 S HA 0.017 4.487 4.470 -0.001 0.000 0.282 18 S C 1.090 175.708 174.600 0.030 0.000 1.304 18 S CA -0.158 58.024 58.200 -0.030 0.000 1.063 18 S CB 0.264 63.383 63.200 -0.136 0.000 0.881 18 S HN 0.652 nan 8.310 nan 0.000 0.493 19 W N 5.940 127.269 121.300 0.048 0.000 2.305 19 W HA -0.310 4.350 4.660 -0.001 0.000 0.308 19 W C 1.625 178.234 176.519 0.150 0.000 1.226 19 W CA 2.034 59.452 57.345 0.121 0.000 1.253 19 W CB -0.874 28.597 29.460 0.019 0.000 1.146 19 W HN 0.888 nan 8.180 nan 0.000 0.507 20 Q N 0.210 119.385 119.800 -1.041 0.000 2.439 20 Q HA -0.151 4.189 4.340 -0.001 0.000 0.211 20 Q C 1.159 176.945 176.000 -0.356 0.000 0.978 20 Q CA 2.001 57.173 55.803 -1.052 0.000 0.897 20 Q CB -0.954 27.164 28.738 -1.034 0.000 0.956 20 Q HN 0.267 nan 8.270 nan 0.000 0.483 21 D N -0.092 120.100 120.400 -0.346 0.000 2.263 21 D HA -0.096 4.543 4.640 -0.001 0.000 0.208 21 D C 0.240 176.402 176.300 -0.230 0.000 0.971 21 D CA 0.855 54.618 54.000 -0.395 0.000 0.867 21 D CB -0.028 40.246 40.800 -0.877 0.000 0.929 21 D HN 0.382 nan 8.370 nan 0.000 0.492 22 F N -0.626 119.343 119.950 0.033 0.000 2.678 22 F HA 0.380 4.907 4.527 -0.000 0.000 0.305 22 F C 1.977 177.816 175.800 0.065 0.000 1.090 22 F CA -0.271 57.715 58.000 -0.024 0.000 1.272 22 F CB 0.134 39.030 39.000 -0.172 0.000 1.060 22 F HN -0.123 nan 8.300 nan 0.000 0.576 23 A N -1.062 121.880 122.820 0.204 0.000 2.169 23 A HA 0.041 4.361 4.320 -0.001 0.000 0.212 23 A C 0.266 177.925 177.584 0.125 0.000 1.153 23 A CA 0.973 53.119 52.037 0.182 0.000 0.756 23 A CB -0.086 18.965 19.000 0.085 0.000 0.813 23 A HN 0.172 nan 8.150 nan 0.000 0.471 24 D N -1.691 118.761 120.400 0.087 0.000 2.584 24 D HA 0.296 4.936 4.640 -0.001 0.000 0.238 24 D C -1.775 174.449 176.300 -0.126 0.000 1.302 24 D CA -0.218 53.729 54.000 -0.088 0.000 0.884 24 D CB -0.070 40.561 40.800 -0.282 0.000 1.456 24 D HN 0.132 nan 8.370 nan 0.000 0.528 25 Y N 2.207 122.437 120.300 -0.116 0.000 2.433 25 Y HA 0.517 5.067 4.550 -0.001 0.000 0.337 25 Y C 0.623 176.473 175.900 -0.083 0.000 1.026 25 Y CA 0.565 58.593 58.100 -0.120 0.000 1.037 25 Y CB 1.554 39.950 38.460 -0.108 0.000 1.245 25 Y HN 0.510 nan 8.280 nan 0.000 0.443 26 G N 2.562 111.142 108.800 -0.367 0.000 2.598 26 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.269 26 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.269 26 G C 0.720 175.576 174.900 -0.075 0.000 1.289 26 G CA -0.026 44.967 45.100 -0.179 0.000 0.926 26 G HN 0.968 nan 8.290 nan 0.000 0.567 27 c N -1.125 117.465 118.600 -0.017 0.000 2.563 27 c HA 0.365 4.934 4.570 -0.001 0.000 0.268 27 c C 1.972 175.852 174.090 -0.351 0.000 1.365 27 c CA 1.419 57.637 56.329 -0.184 0.000 1.754 27 c CB -1.182 41.193 42.510 -0.226 0.000 1.932 27 c HN 0.494 nan 8.230 nan 0.000 0.536 28 Y N -1.708 118.639 120.300 0.078 0.000 2.452 28 Y HA 0.242 4.791 4.550 -0.001 0.000 0.262 28 Y C 1.366 177.361 175.900 0.158 0.000 1.089 28 Y CA -0.323 57.844 58.100 0.113 0.000 1.262 28 Y CB -0.163 38.366 38.460 0.116 0.000 1.236 28 Y HN 0.079 nan 8.280 nan 0.000 0.512 29 c N 2.336 121.113 118.600 0.297 0.000 2.416 29 c HA 0.632 5.201 4.570 -0.001 0.000 0.355 29 c C 1.252 175.478 174.090 0.226 0.000 1.211 29 c CA 0.331 56.830 56.329 0.283 0.000 1.699 29 c CB -1.171 41.488 42.510 0.248 0.000 2.310 29 c HN 0.861 nan 8.230 nan 0.000 0.539 30 G N 4.726 113.678 108.800 0.254 0.000 2.464 30 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.216 30 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.216 30 G C 0.614 175.630 174.900 0.192 0.000 1.186 30 G CA 0.085 45.312 45.100 0.210 0.000 1.010 30 G HN 0.554 nan 8.290 nan 0.000 0.585 31 K N 0.760 121.246 120.400 0.143 0.000 2.007 31 K HA -0.033 4.286 4.320 -0.001 0.000 0.231 31 K C 1.917 178.578 176.600 0.102 0.000 1.044 31 K CA 2.370 58.729 56.287 0.120 0.000 0.996 31 K CB -1.815 30.715 32.500 0.051 0.000 0.738 31 K HN 2.038 nan 8.250 nan 0.000 0.447 32 G N -0.347 108.473 108.800 0.033 0.000 2.583 32 G HA2 0.300 4.259 3.960 -0.001 0.000 0.230 32 G HA3 0.300 4.259 3.960 -0.001 0.000 0.230 32 G C 0.479 175.351 174.900 -0.047 0.000 1.249 32 G CA 0.142 45.209 45.100 -0.054 0.000 0.857 32 G HN 0.791 nan 8.290 nan 0.000 0.569 33 G N -0.736 107.973 108.800 -0.152 0.000 5.233 33 G HA2 0.577 4.536 3.960 -0.001 0.000 0.203 33 G HA3 0.577 4.536 3.960 -0.001 0.000 0.203 33 G C -0.187 174.594 174.900 -0.199 0.000 0.734 33 G CA 0.864 45.902 45.100 -0.103 0.000 0.662 33 G HN 1.591 nan 8.290 nan 0.000 0.468 34 S N -1.038 114.309 115.700 -0.587 0.000 2.615 34 S HA 0.899 5.369 4.470 -0.001 0.000 0.268 34 S C 0.305 174.731 174.600 -0.291 0.000 1.146 34 S CA 0.488 58.533 58.200 -0.258 0.000 0.818 34 S CB 1.557 64.699 63.200 -0.097 0.000 1.111 34 S HN 2.173 nan 8.310 nan 0.000 0.465 35 G N 0.625 109.425 108.800 0.000 0.000 2.681 35 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.220 35 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.220 35 G C -0.275 174.741 174.900 0.193 0.000 1.353 35 G CA -0.269 44.860 45.100 0.047 0.000 0.872 35 G HN 1.555 nan 8.290 nan 0.000 0.557 36 T N 3.893 118.525 114.554 0.131 0.000 2.761 36 T HA 0.532 4.881 4.350 -0.001 0.000 0.296 36 T C -2.061 172.759 174.700 0.200 0.000 0.934 36 T CA -0.190 61.998 62.100 0.147 0.000 1.091 36 T CB 1.195 70.106 68.868 0.072 0.000 0.896 36 T HN 0.510 nan 8.240 nan 0.000 0.515 37 P HA 0.030 nan 4.420 nan 0.000 0.264 37 P C 1.109 178.480 177.300 0.119 0.000 1.193 37 P CA -0.233 62.999 63.100 0.221 0.000 0.763 37 P CB 0.455 32.205 31.700 0.083 0.000 0.810 38 V N -0.123 119.851 119.914 0.099 0.000 2.951 38 V HA 0.065 4.184 4.120 -0.001 0.000 0.255 38 V C 0.431 176.550 176.094 0.041 0.000 1.088 38 V CA 1.434 63.756 62.300 0.037 0.000 1.109 38 V CB -0.956 30.850 31.823 -0.029 0.000 0.724 38 V HN 0.598 nan 8.190 nan 0.000 0.471 39 D N -2.643 117.804 120.400 0.078 0.000 2.865 39 D HA 0.154 4.794 4.640 -0.001 0.000 0.343 39 D C 0.096 176.448 176.300 0.086 0.000 1.372 39 D CA -0.089 53.957 54.000 0.076 0.000 0.862 39 D CB 0.205 41.055 40.800 0.083 0.000 1.425 39 D HN -0.124 nan 8.370 nan 0.000 0.501 40 D N -0.555 119.888 120.400 0.071 0.000 2.117 40 D HA -0.066 4.573 4.640 -0.001 0.000 0.197 40 D C 1.856 178.200 176.300 0.072 0.000 0.987 40 D CA 0.842 54.879 54.000 0.062 0.000 0.829 40 D CB -0.087 40.744 40.800 0.052 0.000 0.961 40 D HN 0.263 nan 8.370 nan 0.000 0.460 41 L N 1.123 122.381 121.223 0.057 0.000 2.017 41 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 41 L C 1.655 178.561 176.870 0.060 0.000 1.073 41 L CA 1.865 56.695 54.840 -0.016 0.000 0.745 41 L CB -0.716 41.171 42.059 -0.286 0.000 0.894 41 L HN -0.147 nan 8.230 nan 0.000 0.432 42 D N -0.619 119.886 120.400 0.176 0.000 2.117 42 D HA -0.188 4.451 4.640 -0.001 0.000 0.197 42 D C 2.328 178.715 176.300 0.145 0.000 0.987 42 D CA 1.135 55.276 54.000 0.234 0.000 0.829 42 D CB 0.028 40.982 40.800 0.257 0.000 0.961 42 D HN 0.311 nan 8.370 nan 0.000 0.460 43 R N -0.500 120.049 120.500 0.081 0.000 2.105 43 R HA -0.104 4.236 4.340 -0.001 0.000 0.239 43 R C 2.608 178.929 176.300 0.036 0.000 1.135 43 R CA 1.226 57.331 56.100 0.008 0.000 0.967 43 R CB -0.563 29.744 30.300 0.011 0.000 0.861 43 R HN 0.299 nan 8.270 nan 0.000 0.442 44 c N -0.261 118.409 118.600 0.117 0.000 2.413 44 c HA -0.177 4.392 4.570 -0.001 0.000 0.276 44 c C 2.895 177.129 174.090 0.241 0.000 1.236 44 c CA 0.401 56.846 56.329 0.194 0.000 1.735 44 c CB -0.863 41.874 42.510 0.377 0.000 2.031 44 c HN 0.629 nan 8.230 nan 0.000 0.474 45 c N -0.287 118.487 118.600 0.290 0.000 2.435 45 c HA -0.123 4.447 4.570 -0.001 0.000 0.279 45 c C 2.753 176.954 174.090 0.184 0.000 1.321 45 c CA 0.986 57.512 56.329 0.330 0.000 1.752 45 c CB -1.571 41.159 42.510 0.367 0.000 1.959 45 c HN 0.694 nan 8.230 nan 0.000 0.500 46 Q N 0.816 120.582 119.800 -0.057 0.000 2.050 46 Q HA -0.167 4.173 4.340 -0.001 0.000 0.202 46 Q C 2.197 178.094 176.000 -0.173 0.000 0.980 46 Q CA 1.863 57.401 55.803 -0.442 0.000 0.840 46 Q CB -0.035 28.192 28.738 -0.851 0.000 0.898 46 Q HN 0.516 nan 8.270 nan 0.000 0.424 47 V N 0.800 120.664 119.914 -0.084 0.000 2.343 47 V HA -0.284 3.835 4.120 -0.001 0.000 0.247 47 V C 2.437 178.514 176.094 -0.027 0.000 1.051 47 V CA 2.179 64.451 62.300 -0.047 0.000 1.036 47 V CB -0.932 30.878 31.823 -0.021 0.000 0.654 47 V HN 0.569 nan 8.190 nan 0.000 0.451 48 H N 0.110 119.114 119.070 -0.110 0.000 2.353 48 H HA -0.183 4.373 4.556 -0.001 0.000 0.300 48 H C 2.121 177.289 175.328 -0.267 0.000 1.090 48 H CA 2.025 57.934 56.048 -0.231 0.000 1.327 48 H CB 0.112 29.724 29.762 -0.250 0.000 1.383 48 H HN 0.425 nan 8.280 nan 0.000 0.508 49 D N 0.287 120.611 120.400 -0.125 0.000 2.097 49 D HA -0.128 4.511 4.640 -0.001 0.000 0.197 49 D C 1.970 178.256 176.300 -0.023 0.000 0.984 49 D CA 0.757 54.721 54.000 -0.060 0.000 0.826 49 D CB -0.447 40.463 40.800 0.183 0.000 0.973 49 D HN 0.360 nan 8.370 nan 0.000 0.460 50 N N 0.193 118.881 118.700 -0.020 0.000 2.166 50 N HA -0.127 4.613 4.740 -0.001 0.000 0.186 50 N C 1.885 177.389 175.510 -0.011 0.000 1.019 50 N CA 0.482 53.530 53.050 -0.004 0.000 0.856 50 N CB -0.788 37.685 38.487 -0.023 0.000 0.993 50 N HN 0.214 nan 8.380 nan 0.000 0.426 51 c N 0.142 118.709 118.600 -0.056 0.000 2.429 51 c HA -0.125 4.445 4.570 -0.001 0.000 0.277 51 c C 2.351 176.474 174.090 0.056 0.000 1.262 51 c CA 0.460 56.768 56.329 -0.036 0.000 1.733 51 c CB -1.364 41.093 42.510 -0.088 0.000 2.010 51 c HN 0.376 nan 8.230 nan 0.000 0.483 52 Y N 1.849 122.032 120.300 -0.194 0.000 2.181 52 Y HA -0.096 4.453 4.550 -0.001 0.000 0.288 52 Y C 2.500 178.357 175.900 -0.070 0.000 1.146 52 Y CA 1.700 59.714 58.100 -0.145 0.000 1.164 52 Y CB -1.146 37.228 38.460 -0.144 0.000 0.982 52 Y HN 0.427 nan 8.280 nan 0.000 0.515 53 N N 0.214 118.984 118.700 0.117 0.000 2.149 53 N HA -0.173 4.567 4.740 -0.001 0.000 0.188 53 N C 1.886 177.414 175.510 0.030 0.000 1.019 53 N CA 1.396 54.482 53.050 0.060 0.000 0.857 53 N CB -0.314 38.205 38.487 0.054 0.000 0.997 53 N HN 0.343 nan 8.380 nan 0.000 0.426 54 E N 0.824 121.040 120.200 0.027 0.000 2.047 54 E HA 0.058 4.408 4.350 -0.001 0.000 0.191 54 E C 1.791 178.392 176.600 0.003 0.000 0.987 54 E CA 1.154 57.560 56.400 0.011 0.000 0.799 54 E CB -0.367 29.336 29.700 0.005 0.000 0.752 54 E HN 0.306 nan 8.360 nan 0.000 0.449 55 A N 0.627 123.448 122.820 0.002 0.000 1.972 55 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 55 A C 1.894 179.460 177.584 -0.029 0.000 1.169 55 A CA 1.702 53.727 52.037 -0.020 0.000 0.635 55 A CB -0.595 18.380 19.000 -0.042 0.000 0.810 55 A HN 0.332 nan 8.150 nan 0.000 0.446 56 E N 0.057 120.241 120.200 -0.027 0.000 2.338 56 E HA -0.134 4.215 4.350 -0.001 0.000 0.197 56 E C 1.199 177.789 176.600 -0.017 0.000 1.007 56 E CA 0.669 57.052 56.400 -0.028 0.000 0.849 56 E CB -0.130 29.555 29.700 -0.026 0.000 0.774 56 E HN 0.529 nan 8.360 nan 0.000 0.506 57 N N 0.431 119.125 118.700 -0.011 0.000 2.396 57 N HA -0.024 4.715 4.740 -0.001 0.000 0.180 57 N C 0.327 175.832 175.510 -0.009 0.000 1.028 57 N CA 0.569 53.614 53.050 -0.008 0.000 0.893 57 N CB 0.093 38.578 38.487 -0.004 0.000 0.967 57 N HN 0.165 nan 8.380 nan 0.000 0.440 58 I N 0.855 121.419 120.570 -0.011 0.000 2.556 58 I HA -0.046 4.123 4.170 -0.001 0.000 0.284 58 I C 0.863 176.974 176.117 -0.010 0.000 1.114 58 I CA -0.220 61.075 61.300 -0.009 0.000 1.418 58 I CB 0.651 38.646 38.000 -0.010 0.000 1.394 58 I HN -0.057 nan 8.210 nan 0.000 0.552 59 S N 5.289 120.984 115.700 -0.007 0.000 2.575 59 S HA 0.149 4.619 4.470 -0.001 0.000 0.295 59 S C 1.245 175.841 174.600 -0.007 0.000 1.267 59 S CA 0.418 58.614 58.200 -0.008 0.000 1.074 59 S CB -0.079 63.117 63.200 -0.006 0.000 0.829 59 S HN 1.124 nan 8.310 nan 0.000 0.497 60 G N 3.171 111.965 108.800 -0.010 0.000 2.168 60 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.257 60 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.257 60 G C 0.369 175.267 174.900 -0.004 0.000 0.997 60 G CA 0.211 45.305 45.100 -0.009 0.000 0.708 60 G HN 1.142 nan 8.290 nan 0.000 0.520 61 c N 1.335 119.930 118.600 -0.008 0.000 2.246 61 c HA 0.754 5.324 4.570 -0.001 0.000 0.329 61 c C 0.826 174.907 174.090 -0.016 0.000 1.221 61 c CA -0.902 55.422 56.329 -0.009 0.000 1.697 61 c CB -0.448 42.052 42.510 -0.017 0.000 2.312 61 c HN 0.413 nan 8.230 nan 0.000 0.509 62 R N 5.978 126.484 120.500 0.010 0.000 2.363 62 R HA 0.243 4.582 4.340 -0.001 0.000 0.297 62 R C -2.132 174.183 176.300 0.024 0.000 1.208 62 R CA -1.340 54.791 56.100 0.052 0.000 1.121 62 R CB 1.131 31.520 30.300 0.148 0.000 1.124 62 R HN 0.483 nan 8.270 nan 0.000 0.561 63 P HA -0.204 nan 4.420 nan 0.000 0.217 63 P C 0.488 177.635 177.300 -0.254 0.000 1.148 63 P CA 1.329 64.159 63.100 -0.450 0.000 0.828 63 P CB 0.108 31.058 31.700 -1.249 0.000 0.783 64 Y N -3.130 116.959 120.300 -0.353 0.000 2.509 64 Y HA -0.068 4.482 4.550 -0.000 0.000 0.293 64 Y C 1.551 177.070 175.900 -0.636 0.000 1.133 64 Y CA 0.225 58.052 58.100 -0.455 0.000 1.283 64 Y CB -0.218 37.843 38.460 -0.666 0.000 1.001 64 Y HN -0.045 nan 8.280 nan 0.000 0.555 65 F N -0.993 119.020 119.950 0.105 0.000 2.740 65 F HA 0.160 4.687 4.527 -0.001 0.000 0.304 65 F C 0.877 176.678 175.800 0.002 0.000 1.098 65 F CA -0.503 57.528 58.000 0.051 0.000 1.258 65 F CB 0.228 39.253 39.000 0.041 0.000 1.061 65 F HN -0.395 nan 8.300 nan 0.000 0.598 66 K N 1.861 122.340 120.400 0.131 0.000 2.412 66 K HA 0.109 4.429 4.320 -0.001 0.000 0.284 66 K C -0.390 176.206 176.600 -0.006 0.000 1.046 66 K CA 0.384 56.716 56.287 0.076 0.000 0.999 66 K CB 0.212 32.758 32.500 0.077 0.000 0.941 66 K HN -0.090 nan 8.250 nan 0.000 0.474 67 T N 6.390 120.935 114.554 -0.014 0.000 2.729 67 T HA 0.219 4.568 4.350 -0.001 0.000 0.296 67 T C -0.541 174.147 174.700 -0.020 0.000 0.928 67 T CA -0.222 61.817 62.100 -0.101 0.000 1.045 67 T CB -0.284 68.566 68.868 -0.030 0.000 0.902 67 T HN 0.485 nan 8.240 nan 0.000 0.500 68 Y N 0.846 121.200 120.300 0.090 0.000 2.565 68 Y HA 0.795 5.344 4.550 -0.001 0.000 0.325 68 Y C 0.426 176.424 175.900 0.164 0.000 1.221 68 Y CA -1.992 56.164 58.100 0.094 0.000 1.316 68 Y CB 0.493 38.987 38.460 0.057 0.000 1.404 68 Y HN 0.413 nan 8.280 nan 0.000 0.527 69 S N 0.989 116.958 115.700 0.448 0.000 2.456 69 S HA 0.646 5.115 4.470 -0.001 0.000 0.316 69 S C -1.398 173.450 174.600 0.412 0.000 1.089 69 S CA -0.453 57.946 58.200 0.332 0.000 1.101 69 S CB -0.606 62.695 63.200 0.169 0.000 0.995 69 S HN 0.790 nan 8.310 nan 0.000 0.468 70 Y N 1.441 121.857 120.300 0.193 0.000 2.670 70 Y HA 0.769 5.318 4.550 -0.001 0.000 0.334 70 Y C -1.108 174.843 175.900 0.085 0.000 1.185 70 Y CA -1.081 57.100 58.100 0.134 0.000 1.053 70 Y CB 1.052 39.626 38.460 0.189 0.000 1.298 70 Y HN 0.549 nan 8.280 nan 0.000 0.459 71 E N 1.077 121.214 120.200 -0.106 0.000 2.314 71 E HA 0.547 4.896 4.350 -0.001 0.000 0.272 71 E C -2.158 174.418 176.600 -0.040 0.000 0.884 71 E CA -0.935 55.341 56.400 -0.207 0.000 0.753 71 E CB 2.403 32.049 29.700 -0.089 0.000 1.213 71 E HN 0.926 nan 8.360 nan 0.000 0.432 72 c N 3.633 122.191 118.600 -0.070 0.000 2.344 72 c HA 0.702 5.271 4.570 -0.001 0.000 0.326 72 c C -1.039 173.043 174.090 -0.015 0.000 1.201 72 c CA 0.109 56.452 56.329 0.023 0.000 1.410 72 c CB -0.015 42.547 42.510 0.087 0.000 2.070 72 c HN 0.691 nan 8.230 nan 0.000 0.445 73 T N 4.420 118.970 114.554 -0.006 0.000 2.971 73 T HA 0.350 4.699 4.350 -0.001 0.000 0.304 73 T C -0.495 174.202 174.700 -0.005 0.000 1.038 73 T CA -0.261 61.832 62.100 -0.012 0.000 1.007 73 T CB 1.629 70.486 68.868 -0.018 0.000 1.055 73 T HN 0.719 nan 8.240 nan 0.000 0.451 74 Q N 1.293 121.090 119.800 -0.005 0.000 2.434 74 Q HA -0.268 4.071 4.340 -0.001 0.000 0.299 74 Q C 1.085 177.085 176.000 -0.000 0.000 1.286 74 Q CA 1.103 56.904 55.803 -0.003 0.000 0.872 74 Q CB -1.630 27.105 28.738 -0.004 0.000 1.193 74 Q HN 1.410 nan 8.270 nan 0.000 0.466 75 G N -1.744 107.057 108.800 0.002 0.000 2.179 75 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.260 75 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.260 75 G C 0.128 175.031 174.900 0.004 0.000 0.977 75 G CA 0.394 45.496 45.100 0.003 0.000 0.641 75 G HN 0.360 nan 8.290 nan 0.000 0.533 76 T N 0.866 115.424 114.554 0.006 0.000 2.829 76 T HA 0.652 5.002 4.350 -0.001 0.000 0.280 76 T C 0.029 174.743 174.700 0.023 0.000 0.999 76 T CA -0.452 61.654 62.100 0.009 0.000 0.983 76 T CB 1.895 70.767 68.868 0.006 0.000 0.968 76 T HN 0.302 nan 8.240 nan 0.000 0.446 77 L N 2.970 124.211 121.223 0.030 0.000 2.295 77 L HA 0.576 4.915 4.340 -0.001 0.000 0.285 77 L C 0.068 176.970 176.870 0.053 0.000 1.035 77 L CA -0.460 54.419 54.840 0.065 0.000 0.806 77 L CB 1.502 43.593 42.059 0.055 0.000 1.214 77 L HN 0.623 nan 8.230 nan 0.000 0.426 78 T N 1.379 115.982 114.554 0.082 0.000 2.879 78 T HA 0.280 4.630 4.350 -0.001 0.000 0.290 78 T C -0.653 174.101 174.700 0.091 0.000 0.993 78 T CA -0.411 61.723 62.100 0.056 0.000 0.975 78 T CB 1.178 70.067 68.868 0.035 0.000 0.981 78 T HN 0.457 nan 8.240 nan 0.000 0.439 79 c N 4.085 122.710 118.600 0.042 0.000 2.415 79 c HA 0.400 4.969 4.570 -0.001 0.000 0.369 79 c C 1.001 175.115 174.090 0.040 0.000 1.279 79 c CA -0.868 55.481 56.329 0.033 0.000 1.886 79 c CB -0.706 41.768 42.510 -0.060 0.000 2.468 79 c HN 0.799 nan 8.230 nan 0.000 0.553 80 K N 1.669 122.111 120.400 0.071 0.000 2.107 80 K HA 0.330 4.649 4.320 -0.001 0.000 0.251 80 K C 1.392 178.015 176.600 0.039 0.000 1.012 80 K CA -0.007 56.311 56.287 0.051 0.000 0.920 80 K CB 0.610 33.147 32.500 0.061 0.000 1.033 80 K HN 0.867 nan 8.250 nan 0.000 0.478 81 G N 1.164 109.980 108.800 0.027 0.000 2.509 81 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.218 81 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.218 81 G C 0.718 175.633 174.900 0.026 0.000 1.124 81 G CA 0.627 45.740 45.100 0.021 0.000 0.776 81 G HN 0.816 nan 8.290 nan 0.000 0.547 82 D N 0.412 120.833 120.400 0.035 0.000 2.352 82 D HA -0.022 4.618 4.640 -0.001 0.000 0.232 82 D C 0.081 176.409 176.300 0.047 0.000 1.055 82 D CA -0.237 53.785 54.000 0.037 0.000 0.891 82 D CB -0.293 40.529 40.800 0.037 0.000 0.897 82 D HN 0.003 nan 8.370 nan 0.000 0.529 83 N N 2.182 120.912 118.700 0.051 0.000 2.488 83 N HA 0.032 4.772 4.740 -0.001 0.000 0.274 83 N C 0.445 175.978 175.510 0.038 0.000 1.111 83 N CA -0.308 52.777 53.050 0.058 0.000 0.974 83 N CB 0.937 39.458 38.487 0.057 0.000 1.089 83 N HN 0.329 nan 8.380 nan 0.000 0.465 84 N N 0.841 119.566 118.700 0.041 0.000 2.285 84 N HA 0.122 4.862 4.740 -0.001 0.000 0.262 84 N C 0.978 176.500 175.510 0.020 0.000 1.299 84 N CA -0.225 52.841 53.050 0.027 0.000 0.930 84 N CB 0.018 38.521 38.487 0.026 0.000 1.157 84 N HN 0.376 nan 8.380 nan 0.000 0.532 85 A N -0.508 122.319 122.820 0.012 0.000 1.883 85 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 85 A C 2.572 180.158 177.584 0.003 0.000 1.186 85 A CA 1.869 53.909 52.037 0.004 0.000 0.624 85 A CB -1.434 17.567 19.000 0.001 0.000 0.822 85 A HN 0.839 nan 8.150 nan 0.000 0.444 86 c N -0.669 117.937 118.600 0.009 0.000 2.413 86 c HA 0.038 4.607 4.570 -0.001 0.000 0.277 86 c C 3.165 177.269 174.090 0.023 0.000 1.228 86 c CA 1.501 57.835 56.329 0.009 0.000 1.731 86 c CB -1.382 41.136 42.510 0.015 0.000 2.042 86 c HN 0.693 nan 8.230 nan 0.000 0.468 87 A N 0.462 123.314 122.820 0.053 0.000 1.908 87 A HA 0.077 4.397 4.320 -0.001 0.000 0.218 87 A C 2.508 180.104 177.584 0.021 0.000 1.181 87 A CA 2.482 54.582 52.037 0.105 0.000 0.627 87 A CB -1.265 17.818 19.000 0.139 0.000 0.818 87 A HN 0.946 nan 8.150 nan 0.000 0.445 88 A N -0.713 122.106 122.820 -0.003 0.000 1.902 88 A HA -0.075 4.244 4.320 -0.001 0.000 0.217 88 A C 2.470 180.008 177.584 -0.076 0.000 1.181 88 A CA 2.135 54.145 52.037 -0.044 0.000 0.623 88 A CB -0.880 18.107 19.000 -0.021 0.000 0.818 88 A HN 0.454 nan 8.150 nan 0.000 0.443 89 S N -0.539 115.131 115.700 -0.050 0.000 2.348 89 S HA -0.122 4.348 4.470 -0.001 0.000 0.221 89 S C 1.937 176.494 174.600 -0.071 0.000 1.033 89 S CA 1.472 59.641 58.200 -0.051 0.000 1.010 89 S CB -0.474 62.707 63.200 -0.031 0.000 0.891 89 S HN 0.341 nan 8.310 nan 0.000 0.442 90 V N 0.731 120.603 119.914 -0.070 0.000 2.295 90 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 90 V C 2.549 178.513 176.094 -0.216 0.000 1.049 90 V CA 1.642 63.903 62.300 -0.065 0.000 1.024 90 V CB -0.824 30.996 31.823 -0.004 0.000 0.648 90 V HN 0.708 nan 8.190 nan 0.000 0.447 91 c N 0.442 118.737 118.600 -0.508 0.000 2.413 91 c HA -0.223 4.347 4.570 -0.001 0.000 0.276 91 c C 2.623 176.449 174.090 -0.441 0.000 1.248 91 c CA 1.844 57.598 56.329 -0.958 0.000 1.742 91 c CB -1.049 40.920 42.510 -0.903 0.000 2.017 91 c HN 0.729 nan 8.230 nan 0.000 0.481 92 D N -0.655 119.595 120.400 -0.249 0.000 2.117 92 D HA -0.121 4.518 4.640 -0.001 0.000 0.197 92 D C 2.198 178.425 176.300 -0.122 0.000 0.987 92 D CA 1.771 55.681 54.000 -0.151 0.000 0.829 92 D CB -0.268 40.474 40.800 -0.097 0.000 0.961 92 D HN 0.602 nan 8.370 nan 0.000 0.460 93 c N 0.469 119.013 118.600 -0.093 0.000 2.413 93 c HA -0.128 4.441 4.570 -0.001 0.000 0.276 93 c C 2.251 176.313 174.090 -0.047 0.000 1.236 93 c CA 0.798 57.097 56.329 -0.049 0.000 1.735 93 c CB -0.925 41.578 42.510 -0.012 0.000 2.031 93 c HN 0.424 nan 8.230 nan 0.000 0.474 94 D N -0.044 120.285 120.400 -0.120 0.000 2.117 94 D HA -0.110 4.530 4.640 -0.001 0.000 0.198 94 D C 2.309 178.522 176.300 -0.144 0.000 0.982 94 D CA 0.948 54.805 54.000 -0.239 0.000 0.828 94 D CB -0.527 40.191 40.800 -0.136 0.000 0.967 94 D HN 0.483 nan 8.370 nan 0.000 0.464 95 R N 0.461 120.867 120.500 -0.157 0.000 2.070 95 R HA -0.086 4.254 4.340 -0.001 0.000 0.233 95 R C 2.393 178.619 176.300 -0.122 0.000 1.137 95 R CA 0.960 56.987 56.100 -0.122 0.000 0.945 95 R CB -0.405 29.827 30.300 -0.114 0.000 0.845 95 R HN 0.169 nan 8.270 nan 0.000 0.430 96 L N 0.311 121.465 121.223 -0.116 0.000 2.083 96 L HA -0.141 4.198 4.340 -0.001 0.000 0.209 96 L C 2.753 179.529 176.870 -0.157 0.000 1.083 96 L CA 1.312 56.090 54.840 -0.104 0.000 0.752 96 L CB -0.550 41.465 42.059 -0.073 0.000 0.899 96 L HN 0.365 nan 8.230 nan 0.000 0.433 97 A N 0.008 122.687 122.820 -0.234 0.000 1.898 97 A HA -0.127 4.193 4.320 -0.001 0.000 0.216 97 A C 2.553 179.667 177.584 -0.783 0.000 1.181 97 A CA 1.591 53.346 52.037 -0.470 0.000 0.620 97 A CB -0.687 17.907 19.000 -0.676 0.000 0.819 97 A HN 0.382 nan 8.150 nan 0.000 0.442 98 A N -0.028 122.470 122.820 -0.536 0.000 1.908 98 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 98 A C 2.117 179.529 177.584 -0.287 0.000 1.181 98 A CA 1.604 53.340 52.037 -0.502 0.000 0.627 98 A CB -0.626 18.221 19.000 -0.255 0.000 0.818 98 A HN 0.501 nan 8.150 nan 0.000 0.445 99 I N -1.114 119.347 120.570 -0.182 0.000 2.252 99 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 99 I C 2.669 178.757 176.117 -0.049 0.000 1.102 99 I CA 1.136 62.383 61.300 -0.088 0.000 1.385 99 I CB -0.407 37.554 38.000 -0.064 0.000 1.064 99 I HN 0.543 nan 8.210 nan 0.000 0.414 100 c N 0.836 119.398 118.600 -0.065 0.000 2.429 100 c HA -0.212 4.358 4.570 -0.001 0.000 0.277 100 c C 2.836 177.030 174.090 0.173 0.000 1.262 100 c CA 0.672 57.024 56.329 0.039 0.000 1.733 100 c CB -1.054 41.483 42.510 0.044 0.000 2.010 100 c HN 0.428 nan 8.230 nan 0.000 0.483 101 F N 1.777 121.660 119.950 -0.112 0.000 2.126 101 F HA -0.033 4.493 4.527 -0.001 0.000 0.299 101 F C 2.629 178.383 175.800 -0.077 0.000 1.096 101 F CA 1.205 59.106 58.000 -0.165 0.000 1.255 101 F CB -1.652 37.030 39.000 -0.530 0.000 0.997 101 F HN 0.318 nan 8.300 nan 0.000 0.479 102 A N -0.266 122.620 122.820 0.110 0.000 2.067 102 A HA 0.038 4.358 4.320 -0.001 0.000 0.219 102 A C 2.453 180.085 177.584 0.079 0.000 1.158 102 A CA 1.594 53.676 52.037 0.075 0.000 0.661 102 A CB -1.244 17.772 19.000 0.027 0.000 0.801 102 A HN 0.379 nan 8.150 nan 0.000 0.452 103 G N -1.544 107.303 108.800 0.078 0.000 3.126 103 G HA2 0.447 4.407 3.960 -0.001 0.000 0.224 103 G HA3 0.447 4.407 3.960 -0.001 0.000 0.224 103 G C 0.465 175.409 174.900 0.074 0.000 1.142 103 G CA 0.641 45.779 45.100 0.064 0.000 0.759 103 G HN 0.726 nan 8.290 nan 0.000 0.550 104 A N 1.037 123.916 122.820 0.098 0.000 2.301 104 A HA 0.732 5.051 4.320 -0.001 0.000 0.312 104 A C -2.392 175.246 177.584 0.091 0.000 1.182 104 A CA -1.276 50.813 52.037 0.086 0.000 0.826 104 A CB 0.781 19.831 19.000 0.082 0.000 1.134 104 A HN 0.101 nan 8.150 nan 0.000 0.501 105 P HA 0.176 nan 4.420 nan 0.000 0.271 105 P C -1.229 176.126 177.300 0.092 0.000 1.216 105 P CA 0.269 63.420 63.100 0.086 0.000 0.776 105 P CB 0.173 31.913 31.700 0.067 0.000 0.881 106 Y N 2.756 123.049 120.300 -0.011 0.000 2.342 106 Y HA 0.350 4.900 4.550 -0.000 0.000 0.338 106 Y C -0.051 175.885 175.900 0.059 0.000 0.965 106 Y CA -0.775 57.295 58.100 -0.050 0.000 1.159 106 Y CB 0.706 39.071 38.460 -0.159 0.000 1.157 106 Y HN 0.250 nan 8.280 nan 0.000 0.486 107 N N 5.029 123.743 118.700 0.023 0.000 2.485 107 N HA 0.098 4.838 4.740 -0.001 0.000 0.243 107 N C 0.195 175.738 175.510 0.054 0.000 0.987 107 N CA -0.165 52.930 53.050 0.076 0.000 0.940 107 N CB 0.853 39.359 38.487 0.032 0.000 1.122 107 N HN 0.758 nan 8.380 nan 0.000 0.509 108 D N 2.765 123.265 120.400 0.166 0.000 2.190 108 D HA -0.152 4.488 4.640 -0.001 0.000 0.200 108 D C 1.392 177.726 176.300 0.057 0.000 0.992 108 D CA 1.113 55.215 54.000 0.170 0.000 0.854 108 D CB 0.050 40.915 40.800 0.108 0.000 0.936 108 D HN 0.694 nan 8.370 nan 0.000 0.462 109 A N 0.502 123.316 122.820 -0.011 0.000 2.121 109 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 109 A C 1.730 179.225 177.584 -0.148 0.000 1.154 109 A CA 0.893 52.898 52.037 -0.054 0.000 0.679 109 A CB -0.120 18.850 19.000 -0.049 0.000 0.795 109 A HN 0.086 nan 8.150 nan 0.000 0.458 110 N N -1.625 116.898 118.700 -0.294 0.000 2.336 110 N HA 0.064 4.804 4.740 -0.001 0.000 0.189 110 N C -0.262 174.781 175.510 -0.778 0.000 1.113 110 N CA -0.012 52.664 53.050 -0.622 0.000 0.858 110 N CB -0.143 37.788 38.487 -0.926 0.000 0.970 110 N HN 0.596 nan 8.380 nan 0.000 0.471 111 Y N 2.401 122.411 120.300 -0.483 0.000 2.377 111 Y HA 0.067 4.617 4.550 -0.000 0.000 0.330 111 Y C 0.997 176.800 175.900 -0.162 0.000 1.108 111 Y CA -0.237 57.727 58.100 -0.227 0.000 1.308 111 Y CB 0.105 38.573 38.460 0.013 0.000 1.216 111 Y HN 0.227 nan 8.280 nan 0.000 0.518 112 N N 5.037 123.274 118.700 -0.772 0.000 2.727 112 N HA -0.241 4.498 4.740 -0.001 0.000 0.251 112 N C -0.691 174.647 175.510 -0.286 0.000 1.040 112 N CA 0.410 53.112 53.050 -0.581 0.000 0.712 112 N CB -0.818 37.305 38.487 -0.606 0.000 0.912 112 N HN 0.757 nan 8.380 nan 0.000 0.545 113 I N -2.406 118.009 120.570 -0.258 0.000 2.886 113 I HA 0.265 4.435 4.170 -0.001 0.000 0.299 113 I C 0.622 176.654 176.117 -0.141 0.000 1.044 113 I CA -0.487 60.704 61.300 -0.181 0.000 1.310 113 I CB 0.647 38.536 38.000 -0.185 0.000 1.441 113 I HN -0.040 nan 8.210 nan 0.000 0.578 114 D N 4.102 124.439 120.400 -0.106 0.000 2.383 114 D HA 0.164 4.803 4.640 -0.001 0.000 0.245 114 D C 0.982 177.233 176.300 -0.081 0.000 1.263 114 D CA 0.001 53.951 54.000 -0.083 0.000 0.936 114 D CB 0.506 41.268 40.800 -0.064 0.000 1.053 114 D HN 0.644 nan 8.370 nan 0.000 0.507 115 L N 3.320 124.491 121.223 -0.086 0.000 2.042 115 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 115 L C 2.508 179.336 176.870 -0.069 0.000 1.076 115 L CA 1.015 55.803 54.840 -0.088 0.000 0.749 115 L CB -0.431 41.575 42.059 -0.088 0.000 0.893 115 L HN 0.371 nan 8.230 nan 0.000 0.432 116 K N 0.523 120.890 120.400 -0.054 0.000 2.103 116 K HA -0.195 4.124 4.320 -0.001 0.000 0.207 116 K C 2.054 178.630 176.600 -0.039 0.000 1.048 116 K CA 1.518 57.780 56.287 -0.041 0.000 0.930 116 K CB -0.028 32.453 32.500 -0.032 0.000 0.716 116 K HN 0.314 nan 8.250 nan 0.000 0.444 117 A N 0.646 123.441 122.820 -0.042 0.000 1.984 117 A HA 0.035 4.354 4.320 -0.001 0.000 0.214 117 A C 1.730 179.291 177.584 -0.039 0.000 1.173 117 A CA 0.616 52.632 52.037 -0.036 0.000 0.673 117 A CB 0.019 18.997 19.000 -0.036 0.000 0.830 117 A HN 0.265 nan 8.150 nan 0.000 0.453 118 R N -1.974 118.496 120.500 -0.050 0.000 2.404 118 R HA 0.179 4.519 4.340 -0.001 0.000 0.237 118 R C -0.098 176.171 176.300 -0.051 0.000 0.907 118 R CA 0.300 56.370 56.100 -0.049 0.000 1.063 118 R CB 0.306 30.570 30.300 -0.061 0.000 1.134 118 R HN 0.433 nan 8.270 nan 0.000 0.529 119 c N 1.454 120.017 118.600 -0.062 0.000 2.741 119 c HA 0.361 4.930 4.570 -0.001 0.000 0.267 119 c C 0.047 174.100 174.090 -0.061 0.000 1.549 119 c CA -1.089 55.193 56.329 -0.079 0.000 1.772 119 c CB -1.350 41.078 42.510 -0.137 0.000 2.962 119 c HN 0.295 nan 8.230 nan 0.000 0.514 120 N N 0.000 118.679 118.700 -0.035 0.000 1.763 120 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 120 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 120 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 120 N HN 0.000 nan 8.380 nan 0.000 0.667