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 3cyz_1_A DATA FIRST_RESID 4 DATA SEQUENCE WVPPEVFDLV AEDKARcMSE HGTTQAQIDD VDKGNLVNEP SITcYMYcLL DATA SEQUENCE EAFSLVDDEA NVDEDIMLGL LPDQLQERAQ SVMGKcLPTS GSDNcNKIYN DATA SEQUENCE LAKcVQESAP DVWFVI 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 4 W HA 0.000 nan 4.660 nan 0.000 0.303 4 W C 0.000 176.520 176.519 0.001 0.000 1.175 4 W CA 0.000 57.346 57.345 0.002 0.000 1.226 4 W CB 0.000 29.461 29.460 0.002 0.000 1.126 5 V N 6.082 125.603 119.914 -0.655 0.000 2.680 5 V HA 0.560 4.688 4.120 0.014 0.000 0.309 5 V C -2.014 173.250 176.094 -1.382 0.000 1.052 5 V CA -2.105 59.790 62.300 -0.675 0.000 0.908 5 V CB 1.992 33.607 31.823 -0.347 0.000 1.001 5 V HN 0.362 nan 8.190 nan 0.000 0.431 6 P HA 0.220 nan 4.420 nan 0.000 0.267 6 P C -2.382 174.611 177.300 -0.511 0.000 1.209 6 P CA -0.594 61.960 63.100 -0.910 0.000 0.763 6 P CB -0.204 31.336 31.700 -0.266 0.000 0.816 7 P HA 0.191 nan 4.420 nan 0.000 0.276 7 P C -0.435 176.775 177.300 -0.151 0.000 1.252 7 P CA -0.436 62.542 63.100 -0.203 0.000 0.802 7 P CB 0.900 32.538 31.700 -0.103 0.000 1.035 8 E N 0.394 120.507 120.200 -0.145 0.000 2.257 8 E HA 0.247 4.605 4.350 0.014 0.000 0.278 8 E C -0.769 175.593 176.600 -0.396 0.000 1.049 8 E CA -0.541 55.699 56.400 -0.267 0.000 0.876 8 E CB 0.535 30.091 29.700 -0.240 0.000 1.035 8 E HN 0.111 nan 8.360 nan 0.000 0.419 9 V N 5.868 125.519 119.914 -0.438 0.000 2.481 9 V HA 0.311 4.439 4.120 0.014 0.000 0.286 9 V C -0.456 175.284 176.094 -0.590 0.000 1.042 9 V CA -0.334 61.769 62.300 -0.329 0.000 0.928 9 V CB 0.637 32.380 31.823 -0.133 0.000 0.986 9 V HN 0.526 nan 8.190 nan 0.000 0.462 10 F N 2.153 122.118 119.950 0.025 0.000 2.493 10 F HA 0.375 4.910 4.527 0.014 0.000 0.329 10 F C 0.178 175.999 175.800 0.035 0.000 1.126 10 F CA -0.780 57.236 58.000 0.026 0.000 0.937 10 F CB 1.549 40.559 39.000 0.017 0.000 1.146 10 F HN 0.423 nan 8.300 nan 0.000 0.442 11 D N 4.280 124.799 120.400 0.198 0.000 2.336 11 D HA 0.134 4.782 4.640 0.014 0.000 0.249 11 D C 1.057 177.454 176.300 0.162 0.000 1.213 11 D CA 0.240 54.329 54.000 0.148 0.000 0.870 11 D CB 0.952 41.819 40.800 0.112 0.000 1.076 11 D HN 0.588 nan 8.370 nan 0.000 0.483 12 L N 3.500 124.815 121.223 0.153 0.000 2.043 12 L HA -0.222 4.126 4.340 0.014 0.000 0.212 12 L C 2.364 179.322 176.870 0.147 0.000 1.075 12 L CA 0.810 55.721 54.840 0.119 0.000 0.752 12 L CB -0.204 41.924 42.059 0.115 0.000 0.891 12 L HN 0.365 nan 8.230 nan 0.000 0.432 13 V N -0.166 119.883 119.914 0.225 0.000 2.295 13 V HA -0.299 3.829 4.120 0.014 0.000 0.246 13 V C 2.722 178.912 176.094 0.161 0.000 1.049 13 V CA 1.853 64.297 62.300 0.240 0.000 1.024 13 V CB -0.882 31.053 31.823 0.188 0.000 0.648 13 V HN 0.499 nan 8.190 nan 0.000 0.447 14 A N -0.465 122.437 122.820 0.137 0.000 1.902 14 A HA -0.204 4.124 4.320 0.014 0.000 0.217 14 A C 2.196 179.852 177.584 0.121 0.000 1.181 14 A CA 1.702 53.814 52.037 0.125 0.000 0.623 14 A CB -0.421 18.648 19.000 0.114 0.000 0.818 14 A HN 0.529 nan 8.150 nan 0.000 0.443 15 E N 0.414 120.683 120.200 0.115 0.000 2.106 15 E HA -0.150 4.208 4.350 0.014 0.000 0.192 15 E C 1.478 178.111 176.600 0.055 0.000 0.984 15 E CA 1.232 57.682 56.400 0.083 0.000 0.806 15 E CB -0.438 29.297 29.700 0.057 0.000 0.750 15 E HN 0.580 nan 8.360 nan 0.000 0.458 16 D N 0.965 121.393 120.400 0.047 0.000 2.117 16 D HA -0.115 4.533 4.640 0.014 0.000 0.197 16 D C 1.841 178.189 176.300 0.080 0.000 0.987 16 D CA 0.977 54.990 54.000 0.022 0.000 0.829 16 D CB -0.098 40.691 40.800 -0.017 0.000 0.961 16 D HN 0.175 nan 8.370 nan 0.000 0.460 17 K N 0.667 121.145 120.400 0.131 0.000 2.057 17 K HA -0.016 4.312 4.320 0.014 0.000 0.206 17 K C 2.173 178.919 176.600 0.243 0.000 1.050 17 K CA 1.037 57.461 56.287 0.229 0.000 0.935 17 K CB -0.070 32.573 32.500 0.239 0.000 0.715 17 K HN 0.017 nan 8.250 nan 0.000 0.439 18 A N 1.811 124.725 122.820 0.157 0.000 1.902 18 A HA -0.208 4.120 4.320 0.014 0.000 0.217 18 A C 2.152 179.806 177.584 0.116 0.000 1.181 18 A CA 1.603 53.714 52.037 0.124 0.000 0.623 18 A CB -0.476 18.579 19.000 0.092 0.000 0.818 18 A HN 0.245 nan 8.150 nan 0.000 0.443 19 R N -0.813 119.746 120.500 0.098 0.000 2.066 19 R HA -0.127 4.221 4.340 0.014 0.000 0.232 19 R C 2.183 178.559 176.300 0.126 0.000 1.131 19 R CA 1.885 58.029 56.100 0.074 0.000 0.955 19 R CB -0.687 29.633 30.300 0.034 0.000 0.851 19 R HN 0.536 nan 8.270 nan 0.000 0.432 20 c N 1.463 120.178 118.600 0.193 0.000 2.429 20 c HA -0.111 4.468 4.570 0.014 0.000 0.277 20 c C 2.818 177.210 174.090 0.504 0.000 1.262 20 c CA 1.141 57.667 56.329 0.329 0.000 1.733 20 c CB -0.889 41.710 42.510 0.149 0.000 2.010 20 c HN 0.691 nan 8.230 nan 0.000 0.483 21 M N 1.998 121.868 119.600 0.451 0.000 2.117 21 M HA -0.098 4.390 4.480 0.014 0.000 0.262 21 M C 2.174 178.561 176.300 0.145 0.000 1.065 21 M CA 2.615 58.069 55.300 0.257 0.000 1.114 21 M CB -1.039 31.615 32.600 0.089 0.000 1.361 21 M HN 0.380 nan 8.290 nan 0.000 0.408 22 S N 0.550 116.313 115.700 0.106 0.000 2.383 22 S HA -0.126 4.352 4.470 0.014 0.000 0.227 22 S C 1.636 176.227 174.600 -0.016 0.000 1.026 22 S CA 1.463 59.686 58.200 0.038 0.000 0.981 22 S CB -0.691 62.523 63.200 0.024 0.000 0.818 22 S HN 0.711 nan 8.310 nan 0.000 0.472 23 E N 0.093 120.258 120.200 -0.059 0.000 2.418 23 E HA -0.020 4.339 4.350 0.014 0.000 0.197 23 E C 0.855 177.104 176.600 -0.586 0.000 1.026 23 E CA 0.742 56.964 56.400 -0.296 0.000 0.862 23 E CB -0.018 29.481 29.700 -0.334 0.000 0.799 23 E HN 0.717 nan 8.360 nan 0.000 0.518 24 H N -1.390 117.728 119.070 0.081 0.000 2.923 24 H HA 0.210 4.775 4.556 0.015 0.000 0.268 24 H C 1.004 176.363 175.328 0.053 0.000 1.148 24 H CA 0.522 56.617 56.048 0.078 0.000 1.146 24 H CB 1.367 31.211 29.762 0.137 0.000 1.607 24 H HN 0.234 nan 8.280 nan 0.000 0.566 25 G N 2.238 111.087 108.800 0.082 0.000 2.179 25 G HA2 -0.298 3.670 3.960 0.014 0.000 0.257 25 G HA3 -0.298 3.670 3.960 0.014 0.000 0.257 25 G C 0.263 175.182 174.900 0.032 0.000 1.010 25 G CA 0.694 45.819 45.100 0.042 0.000 0.736 25 G HN 0.336 nan 8.290 nan 0.000 0.513 26 T N 1.496 116.067 114.554 0.028 0.000 2.884 26 T HA 0.504 4.862 4.350 0.014 0.000 0.298 26 T C 1.038 175.688 174.700 -0.084 0.000 0.998 26 T CA 0.491 62.554 62.100 -0.061 0.000 1.124 26 T CB 1.381 70.114 68.868 -0.225 0.000 0.931 26 T HN 0.891 nan 8.240 nan 0.000 0.531 27 T N 0.739 115.246 114.554 -0.078 0.000 2.899 27 T HA 0.230 4.588 4.350 0.014 0.000 0.284 27 T C 1.281 175.929 174.700 -0.086 0.000 1.004 27 T CA -0.780 61.283 62.100 -0.061 0.000 1.043 27 T CB 1.214 70.061 68.868 -0.036 0.000 1.013 27 T HN 0.411 nan 8.240 nan 0.000 0.518 28 Q N 1.468 121.236 119.800 -0.054 0.000 2.124 28 Q HA -0.008 4.340 4.340 0.014 0.000 0.202 28 Q C 2.353 178.333 176.000 -0.034 0.000 0.977 28 Q CA 2.244 58.020 55.803 -0.044 0.000 0.850 28 Q CB -1.116 27.613 28.738 -0.014 0.000 0.901 28 Q HN 0.940 nan 8.270 nan 0.000 0.429 29 A N 0.111 122.917 122.820 -0.025 0.000 1.908 29 A HA -0.282 4.046 4.320 0.014 0.000 0.218 29 A C 2.050 179.625 177.584 -0.016 0.000 1.181 29 A CA 1.798 53.827 52.037 -0.013 0.000 0.627 29 A CB -0.649 18.345 19.000 -0.010 0.000 0.818 29 A HN 0.568 nan 8.150 nan 0.000 0.445 30 Q N -0.717 119.062 119.800 -0.035 0.000 2.084 30 Q HA -0.122 4.226 4.340 0.014 0.000 0.202 30 Q C 2.046 178.024 176.000 -0.037 0.000 0.978 30 Q CA 1.599 57.380 55.803 -0.035 0.000 0.844 30 Q CB -0.297 28.406 28.738 -0.058 0.000 0.898 30 Q HN 0.765 nan 8.270 nan 0.000 0.426 31 I N 0.838 121.352 120.570 -0.093 0.000 2.315 31 I HA -0.257 3.921 4.170 0.014 0.000 0.248 31 I C 1.497 177.645 176.117 0.052 0.000 1.117 31 I CA 0.859 62.120 61.300 -0.066 0.000 1.404 31 I CB -0.234 37.683 38.000 -0.138 0.000 1.071 31 I HN 0.150 nan 8.210 nan 0.000 0.419 32 D N 0.959 121.378 120.400 0.032 0.000 2.117 32 D HA -0.177 4.471 4.640 0.014 0.000 0.197 32 D C 1.750 178.086 176.300 0.060 0.000 0.987 32 D CA 1.228 55.258 54.000 0.051 0.000 0.829 32 D CB -0.365 40.453 40.800 0.030 0.000 0.961 32 D HN 0.301 nan 8.370 nan 0.000 0.460 33 D N 0.250 120.675 120.400 0.043 0.000 2.097 33 D HA -0.101 4.547 4.640 0.014 0.000 0.195 33 D C 2.346 178.682 176.300 0.059 0.000 0.989 33 D CA 0.495 54.514 54.000 0.033 0.000 0.827 33 D CB -0.356 40.455 40.800 0.019 0.000 0.966 33 D HN 0.064 nan 8.370 nan 0.000 0.456 34 V N 1.656 121.643 119.914 0.122 0.000 2.332 34 V HA -0.220 3.908 4.120 0.014 0.000 0.248 34 V C 1.732 178.051 176.094 0.374 0.000 1.055 34 V CA 1.761 64.204 62.300 0.237 0.000 1.038 34 V CB -0.431 31.580 31.823 0.314 0.000 0.651 34 V HN 0.057 nan 8.190 nan 0.000 0.450 35 D N -0.188 120.390 120.400 0.296 0.000 2.264 35 D HA -0.112 4.536 4.640 0.014 0.000 0.208 35 D C 2.048 178.528 176.300 0.300 0.000 0.966 35 D CA 0.959 55.152 54.000 0.321 0.000 0.864 35 D CB -0.132 40.789 40.800 0.201 0.000 0.933 35 D HN 0.390 nan 8.370 nan 0.000 0.499 36 K N -1.047 119.446 120.400 0.155 0.000 2.374 36 K HA 0.272 4.600 4.320 0.014 0.000 0.196 36 K C 1.101 177.612 176.600 -0.148 0.000 1.023 36 K CA 0.431 56.748 56.287 0.050 0.000 1.103 36 K CB 0.937 33.444 32.500 0.012 0.000 0.848 36 K HN 0.090 nan 8.250 nan 0.000 0.528 37 G N 0.962 109.536 108.800 -0.377 0.000 2.159 37 G HA2 -0.204 3.765 3.960 0.014 0.000 0.227 37 G HA3 -0.204 3.765 3.960 0.014 0.000 0.227 37 G C -0.645 173.864 174.900 -0.651 0.000 0.986 37 G CA -0.544 43.872 45.100 -1.140 0.000 0.651 37 G HN 0.224 nan 8.290 nan 0.000 0.523 38 N N 0.865 119.386 118.700 -0.299 0.000 2.439 38 N HA 0.587 5.335 4.740 0.014 0.000 0.249 38 N C 0.093 175.555 175.510 -0.080 0.000 1.003 38 N CA 0.124 53.073 53.050 -0.169 0.000 0.942 38 N CB 1.301 39.731 38.487 -0.094 0.000 1.115 38 N HN 0.385 nan 8.380 nan 0.000 0.505 39 L N 1.171 122.363 121.223 -0.052 0.000 2.333 39 L HA 0.712 5.060 4.340 0.014 0.000 0.269 39 L C 0.126 177.094 176.870 0.164 0.000 1.010 39 L CA -1.281 53.611 54.840 0.087 0.000 0.818 39 L CB 1.902 44.031 42.059 0.117 0.000 1.306 39 L HN 0.148 nan 8.230 nan 0.000 0.430 40 V N -1.648 118.365 119.914 0.166 0.000 2.925 40 V HA 0.484 4.612 4.120 0.014 0.000 0.311 40 V C -0.583 175.425 176.094 -0.144 0.000 1.104 40 V CA -0.819 61.512 62.300 0.052 0.000 0.954 40 V CB 1.906 33.730 31.823 0.002 0.000 1.022 40 V HN 0.743 nan 8.190 nan 0.000 0.427 41 N N 2.902 121.302 118.700 -0.500 0.000 3.178 41 N HA 0.185 4.933 4.740 0.014 0.000 0.300 41 N C -0.143 175.177 175.510 -0.317 0.000 1.242 41 N CA -0.130 52.432 53.050 -0.814 0.000 1.192 41 N CB -0.225 37.624 38.487 -1.063 0.000 1.463 41 N HN 1.000 nan 8.380 nan 0.000 0.539 42 E N 0.672 120.773 120.200 -0.165 0.000 2.234 42 E HA 0.378 4.736 4.350 0.014 0.000 0.266 42 E C -2.427 174.163 176.600 -0.017 0.000 0.877 42 E CA -2.073 54.284 56.400 -0.072 0.000 0.758 42 E CB 1.909 31.584 29.700 -0.041 0.000 1.170 42 E HN -0.000 nan 8.360 nan 0.000 0.415 43 P HA -0.177 nan 4.420 nan 0.000 0.217 43 P C 1.267 178.610 177.300 0.071 0.000 1.148 43 P CA 1.136 64.255 63.100 0.032 0.000 0.828 43 P CB 0.232 31.951 31.700 0.032 0.000 0.783 44 S N -1.400 114.343 115.700 0.071 0.000 2.419 44 S HA -0.103 4.375 4.470 0.014 0.000 0.235 44 S C 1.679 176.346 174.600 0.112 0.000 1.019 44 S CA 0.835 59.094 58.200 0.098 0.000 0.982 44 S CB -0.604 62.629 63.200 0.055 0.000 0.789 44 S HN 0.028 nan 8.310 nan 0.000 0.490 45 I N 1.003 121.634 120.570 0.102 0.000 2.512 45 I HA -0.022 4.156 4.170 0.014 0.000 0.247 45 I C 2.724 178.970 176.117 0.214 0.000 1.094 45 I CA 1.538 62.929 61.300 0.153 0.000 1.427 45 I CB -1.879 36.194 38.000 0.122 0.000 1.149 45 I HN 0.382 nan 8.210 nan 0.000 0.438 46 T N -1.522 113.125 114.554 0.155 0.000 2.896 46 T HA -0.092 4.267 4.350 0.014 0.000 0.263 46 T C 2.081 176.857 174.700 0.127 0.000 1.050 46 T CA 0.928 63.135 62.100 0.179 0.000 1.140 46 T CB -0.885 68.082 68.868 0.165 0.000 0.877 46 T HN 0.230 nan 8.240 nan 0.000 0.457 47 c N 0.414 119.028 118.600 0.022 0.000 2.446 47 c HA 0.159 4.737 4.570 0.014 0.000 0.279 47 c C 2.312 176.176 174.090 -0.377 0.000 1.366 47 c CA -0.110 56.096 56.329 -0.204 0.000 1.763 47 c CB -1.686 40.643 42.510 -0.303 0.000 1.929 47 c HN 0.634 nan 8.230 nan 0.000 0.509 48 Y N 1.719 121.883 120.300 -0.227 0.000 2.114 48 Y HA -0.228 4.330 4.550 0.014 0.000 0.284 48 Y C 2.463 178.375 175.900 0.020 0.000 1.143 48 Y CA 1.742 59.799 58.100 -0.073 0.000 1.135 48 Y CB -0.565 37.929 38.460 0.058 0.000 0.980 48 Y HN 0.212 nan 8.280 nan 0.000 0.499 49 M N -1.357 118.265 119.600 0.037 0.000 2.082 49 M HA -0.309 4.179 4.480 0.014 0.000 0.258 49 M C 2.161 178.438 176.300 -0.037 0.000 1.069 49 M CA 2.326 57.625 55.300 -0.002 0.000 1.102 49 M CB -0.872 31.828 32.600 0.167 0.000 1.336 49 M HN 0.472 nan 8.290 nan 0.000 0.404 50 Y N -0.112 120.130 120.300 -0.098 0.000 2.114 50 Y HA -0.385 4.172 4.550 0.010 0.000 0.282 50 Y C 2.836 178.664 175.900 -0.121 0.000 1.165 50 Y CA 1.902 59.947 58.100 -0.091 0.000 1.148 50 Y CB -0.387 38.022 38.460 -0.085 0.000 0.972 50 Y HN 0.390 nan 8.280 nan 0.000 0.504 51 c N 0.435 119.094 118.600 0.098 0.000 2.413 51 c HA -0.194 4.384 4.570 0.014 0.000 0.277 51 c C 2.603 176.661 174.090 -0.052 0.000 1.265 51 c CA 1.408 57.764 56.329 0.046 0.000 1.752 51 c CB -1.545 40.965 42.510 -0.000 0.000 1.998 51 c HN 0.660 nan 8.230 nan 0.000 0.489 52 L N -0.013 121.108 121.223 -0.169 0.000 2.109 52 L HA -0.073 4.275 4.340 0.014 0.000 0.207 52 L C 2.598 179.456 176.870 -0.020 0.000 1.086 52 L CA 1.201 55.964 54.840 -0.128 0.000 0.760 52 L CB -0.568 41.359 42.059 -0.219 0.000 0.910 52 L HN 0.385 nan 8.230 nan 0.000 0.437 53 L N -0.301 120.874 121.223 -0.080 0.000 2.046 53 L HA -0.223 4.125 4.340 0.014 0.000 0.208 53 L C 2.570 179.395 176.870 -0.075 0.000 1.077 53 L CA 1.311 56.096 54.840 -0.092 0.000 0.747 53 L CB -0.441 41.492 42.059 -0.211 0.000 0.896 53 L HN 0.312 nan 8.230 nan 0.000 0.432 54 E N 0.412 120.555 120.200 -0.096 0.000 2.153 54 E HA -0.219 4.139 4.350 0.014 0.000 0.194 54 E C 2.132 178.692 176.600 -0.068 0.000 0.988 54 E CA 0.981 57.350 56.400 -0.051 0.000 0.811 54 E CB 0.019 29.766 29.700 0.078 0.000 0.746 54 E HN 0.460 nan 8.360 nan 0.000 0.466 55 A N -0.300 122.448 122.820 -0.120 0.000 2.172 55 A HA -0.087 4.242 4.320 0.014 0.000 0.216 55 A C 0.994 178.220 177.584 -0.597 0.000 1.154 55 A CA 0.715 52.563 52.037 -0.315 0.000 0.701 55 A CB -0.256 18.526 19.000 -0.363 0.000 0.789 55 A HN 0.312 nan 8.150 nan 0.000 0.465 56 F N -1.161 118.750 119.950 -0.065 0.000 2.735 56 F HA 0.261 4.795 4.527 0.012 0.000 0.308 56 F C 1.107 176.864 175.800 -0.072 0.000 1.112 56 F CA 0.249 58.209 58.000 -0.067 0.000 1.235 56 F CB 0.072 39.023 39.000 -0.082 0.000 1.027 56 F HN 0.077 nan 8.300 nan 0.000 0.528 57 S N 0.143 115.854 115.700 0.019 0.000 3.561 57 S HA -0.189 4.289 4.470 0.014 0.000 0.318 57 S C 1.154 175.744 174.600 -0.018 0.000 1.181 57 S CA 0.345 58.542 58.200 -0.005 0.000 0.916 57 S CB -1.577 61.624 63.200 0.003 0.000 0.966 57 S HN 0.243 nan 8.310 nan 0.000 0.550 58 L N -0.251 120.954 121.223 -0.030 0.000 2.240 58 L HA 0.347 4.695 4.340 0.014 0.000 0.211 58 L C 0.984 177.780 176.870 -0.122 0.000 1.106 58 L CA 1.273 56.066 54.840 -0.079 0.000 0.793 58 L CB -0.075 41.922 42.059 -0.103 0.000 0.927 58 L HN 0.460 nan 8.230 nan 0.000 0.446 59 V N -0.676 119.147 119.914 -0.152 0.000 3.007 59 V HA 0.435 4.563 4.120 0.014 0.000 0.311 59 V C -1.115 174.921 176.094 -0.096 0.000 1.120 59 V CA -0.950 61.236 62.300 -0.191 0.000 0.980 59 V CB 2.228 33.780 31.823 -0.451 0.000 1.033 59 V HN 0.325 nan 8.190 nan 0.000 0.429 60 D N 2.820 123.204 120.400 -0.026 0.000 2.511 60 D HA 0.207 4.856 4.640 0.014 0.000 0.276 60 D C 0.366 176.760 176.300 0.155 0.000 1.220 60 D CA 0.077 54.103 54.000 0.043 0.000 1.077 60 D CB 0.367 41.188 40.800 0.035 0.000 1.126 60 D HN 0.606 nan 8.370 nan 0.000 0.583 61 D N -2.049 118.437 120.400 0.144 0.000 2.324 61 D HA -0.037 4.611 4.640 0.014 0.000 0.235 61 D C 0.141 176.526 176.300 0.141 0.000 1.095 61 D CA 0.217 54.320 54.000 0.171 0.000 0.871 61 D CB -0.340 40.509 40.800 0.083 0.000 0.906 61 D HN 0.582 nan 8.370 nan 0.000 0.522 62 E N -0.457 119.837 120.200 0.156 0.000 2.812 62 E HA 0.438 4.796 4.350 0.014 0.000 0.211 62 E C 0.166 176.856 176.600 0.149 0.000 0.986 62 E CA -0.001 56.468 56.400 0.114 0.000 1.119 62 E CB 0.774 30.513 29.700 0.066 0.000 1.046 62 E HN 0.244 nan 8.360 nan 0.000 0.474 63 A N 1.396 124.375 122.820 0.265 0.000 2.887 63 A HA -0.181 4.147 4.320 0.014 0.000 0.257 63 A C -0.325 177.301 177.584 0.069 0.000 1.372 63 A CA 0.454 52.628 52.037 0.227 0.000 0.879 63 A CB -1.992 17.155 19.000 0.245 0.000 1.082 63 A HN 0.346 nan 8.150 nan 0.000 0.703 64 N N 0.222 118.946 118.700 0.040 0.000 2.414 64 N HA 0.422 5.170 4.740 0.014 0.000 0.256 64 N C -0.175 175.313 175.510 -0.036 0.000 1.029 64 N CA -0.024 53.029 53.050 0.005 0.000 0.948 64 N CB 1.644 40.139 38.487 0.012 0.000 1.102 64 N HN 0.208 nan 8.380 nan 0.000 0.496 65 V N 1.764 121.649 119.914 -0.049 0.000 2.583 65 V HA 0.034 4.162 4.120 0.014 0.000 0.287 65 V C 0.574 176.634 176.094 -0.056 0.000 1.051 65 V CA -0.414 61.841 62.300 -0.074 0.000 1.010 65 V CB 1.347 33.124 31.823 -0.077 0.000 0.988 65 V HN 0.530 nan 8.190 nan 0.000 0.478 66 D N 3.549 123.911 120.400 -0.063 0.000 2.428 66 D HA 0.105 4.754 4.640 0.014 0.000 0.221 66 D C 0.969 177.234 176.300 -0.058 0.000 1.123 66 D CA -0.102 53.868 54.000 -0.050 0.000 0.869 66 D CB 1.272 42.047 40.800 -0.043 0.000 1.032 66 D HN 0.764 nan 8.370 nan 0.000 0.506 67 E N 2.682 122.852 120.200 -0.050 0.000 2.110 67 E HA -0.194 4.164 4.350 0.014 0.000 0.193 67 E C 0.592 177.159 176.600 -0.055 0.000 0.988 67 E CA 1.132 57.500 56.400 -0.053 0.000 0.804 67 E CB 0.394 30.071 29.700 -0.038 0.000 0.745 67 E HN 0.416 nan 8.360 nan 0.000 0.458 68 D N 0.270 120.643 120.400 -0.044 0.000 2.123 68 D HA -0.109 4.539 4.640 0.014 0.000 0.200 68 D C 2.035 178.306 176.300 -0.050 0.000 0.976 68 D CA 0.849 54.825 54.000 -0.041 0.000 0.831 68 D CB -0.099 40.683 40.800 -0.030 0.000 0.974 68 D HN 0.321 nan 8.370 nan 0.000 0.469 69 I N 0.409 120.948 120.570 -0.051 0.000 2.226 69 I HA -0.268 3.910 4.170 0.014 0.000 0.245 69 I C 2.388 178.453 176.117 -0.087 0.000 1.100 69 I CA 0.718 61.985 61.300 -0.056 0.000 1.374 69 I CB -0.185 37.790 38.000 -0.041 0.000 1.057 69 I HN -0.021 nan 8.210 nan 0.000 0.413 70 M N 1.080 120.615 119.600 -0.107 0.000 2.080 70 M HA -0.215 4.273 4.480 0.014 0.000 0.260 70 M C 2.137 178.345 176.300 -0.153 0.000 1.068 70 M CA 1.965 57.169 55.300 -0.159 0.000 1.109 70 M CB -0.467 32.032 32.600 -0.169 0.000 1.342 70 M HN 0.101 nan 8.290 nan 0.000 0.405 71 L N -0.873 120.286 121.223 -0.107 0.000 2.079 71 L HA -0.142 4.207 4.340 0.014 0.000 0.210 71 L C 2.420 179.240 176.870 -0.083 0.000 1.081 71 L CA 1.268 56.055 54.840 -0.087 0.000 0.752 71 L CB -1.412 40.612 42.059 -0.058 0.000 0.896 71 L HN 0.572 nan 8.230 nan 0.000 0.433 72 G N -0.192 108.561 108.800 -0.079 0.000 2.432 72 G HA2 -0.189 3.779 3.960 0.014 0.000 0.219 72 G HA3 -0.189 3.779 3.960 0.014 0.000 0.219 72 G C 1.575 176.421 174.900 -0.089 0.000 1.135 72 G CA 0.410 45.468 45.100 -0.070 0.000 0.767 72 G HN 0.265 nan 8.290 nan 0.000 0.550 73 L N -0.118 121.029 121.223 -0.127 0.000 2.240 73 L HA 0.237 4.585 4.340 0.014 0.000 0.211 73 L C 1.069 177.848 176.870 -0.153 0.000 1.106 73 L CA -0.145 54.599 54.840 -0.162 0.000 0.793 73 L CB -0.349 41.572 42.059 -0.230 0.000 0.927 73 L HN 0.106 nan 8.230 nan 0.000 0.446 74 L N 1.460 122.595 121.223 -0.147 0.000 2.439 74 L HA 0.166 4.515 4.340 0.014 0.000 0.269 74 L C -1.813 175.029 176.870 -0.048 0.000 1.179 74 L CA -1.764 53.011 54.840 -0.108 0.000 0.828 74 L CB 0.005 42.005 42.059 -0.099 0.000 1.106 74 L HN -0.128 nan 8.230 nan 0.000 0.467 75 P HA 0.047 nan 4.420 nan 0.000 0.272 75 P C -0.303 176.999 177.300 0.003 0.000 1.230 75 P CA -0.377 62.722 63.100 -0.002 0.000 0.788 75 P CB 0.799 32.509 31.700 0.017 0.000 0.949 76 D N 0.610 121.009 120.400 -0.002 0.000 2.149 76 D HA -0.206 4.442 4.640 0.014 0.000 0.194 76 D C 1.964 178.268 176.300 0.006 0.000 1.001 76 D CA 1.588 55.587 54.000 -0.001 0.000 0.849 76 D CB -0.302 40.496 40.800 -0.003 0.000 0.939 76 D HN 0.534 nan 8.370 nan 0.000 0.449 77 Q N 0.100 119.907 119.800 0.011 0.000 2.364 77 Q HA -0.094 4.254 4.340 0.014 0.000 0.207 77 Q C 1.820 177.833 176.000 0.023 0.000 0.970 77 Q CA 0.774 56.586 55.803 0.014 0.000 0.888 77 Q CB -0.277 28.470 28.738 0.014 0.000 0.951 77 Q HN 0.371 nan 8.270 nan 0.000 0.469 78 L N 0.243 121.487 121.223 0.034 0.000 2.693 78 L HA 0.089 4.437 4.340 0.014 0.000 0.235 78 L C 2.126 179.018 176.870 0.037 0.000 1.127 78 L CA -0.172 54.698 54.840 0.051 0.000 0.914 78 L CB 0.136 42.256 42.059 0.102 0.000 1.193 78 L HN 0.024 nan 8.230 nan 0.000 0.502 79 Q N 0.684 120.494 119.800 0.017 0.000 2.020 79 Q HA -0.217 4.131 4.340 0.014 0.000 0.202 79 Q C 1.787 177.791 176.000 0.008 0.000 0.982 79 Q CA 1.720 57.526 55.803 0.005 0.000 0.838 79 Q CB 0.032 28.768 28.738 -0.003 0.000 0.899 79 Q HN 0.486 nan 8.270 nan 0.000 0.423 80 E N 0.359 120.564 120.200 0.010 0.000 2.047 80 E HA -0.110 4.248 4.350 0.014 0.000 0.191 80 E C 2.149 178.757 176.600 0.014 0.000 0.987 80 E CA 0.888 57.293 56.400 0.009 0.000 0.799 80 E CB -0.073 29.631 29.700 0.007 0.000 0.752 80 E HN 0.210 nan 8.360 nan 0.000 0.449 81 R N 0.237 120.750 120.500 0.021 0.000 2.091 81 R HA -0.104 4.244 4.340 0.014 0.000 0.238 81 R C 2.332 178.652 176.300 0.034 0.000 1.136 81 R CA 1.240 57.357 56.100 0.028 0.000 0.959 81 R CB -0.424 29.897 30.300 0.035 0.000 0.856 81 R HN 0.156 nan 8.270 nan 0.000 0.437 82 A N 1.106 123.949 122.820 0.037 0.000 1.933 82 A HA -0.228 4.101 4.320 0.014 0.000 0.218 82 A C 2.029 179.623 177.584 0.015 0.000 1.175 82 A CA 1.290 53.349 52.037 0.036 0.000 0.628 82 A CB -0.374 18.638 19.000 0.020 0.000 0.814 82 A HN 0.358 nan 8.150 nan 0.000 0.444 83 Q N -0.545 119.259 119.800 0.008 0.000 2.124 83 Q HA -0.112 4.236 4.340 0.014 0.000 0.202 83 Q C 2.397 178.400 176.000 0.006 0.000 0.977 83 Q CA 1.685 57.489 55.803 0.002 0.000 0.850 83 Q CB -0.173 28.564 28.738 -0.001 0.000 0.901 83 Q HN 0.649 nan 8.270 nan 0.000 0.429 84 S N -0.025 115.682 115.700 0.011 0.000 2.371 84 S HA -0.076 4.402 4.470 0.014 0.000 0.224 84 S C 2.095 176.705 174.600 0.016 0.000 1.029 84 S CA 0.746 58.953 58.200 0.012 0.000 0.978 84 S CB -0.004 63.204 63.200 0.013 0.000 0.833 84 S HN 0.128 nan 8.310 nan 0.000 0.466 85 V N 2.189 122.118 119.914 0.024 0.000 2.307 85 V HA -0.146 3.982 4.120 0.014 0.000 0.245 85 V C 2.242 178.351 176.094 0.025 0.000 1.045 85 V CA 1.590 63.910 62.300 0.032 0.000 1.024 85 V CB -0.546 31.309 31.823 0.054 0.000 0.651 85 V HN 0.479 nan 8.190 nan 0.000 0.449 86 M N 0.100 119.710 119.600 0.016 0.000 2.229 86 M HA -0.074 4.414 4.480 0.014 0.000 0.264 86 M C 2.257 178.558 176.300 0.003 0.000 1.063 86 M CA 1.846 57.149 55.300 0.004 0.000 1.114 86 M CB -0.838 31.756 32.600 -0.010 0.000 1.387 86 M HN 0.510 nan 8.290 nan 0.000 0.420 87 G N 0.504 109.306 108.800 0.004 0.000 2.422 87 G HA2 -0.241 3.727 3.960 0.014 0.000 0.218 87 G HA3 -0.241 3.727 3.960 0.014 0.000 0.218 87 G C 1.621 176.525 174.900 0.006 0.000 1.146 87 G CA 0.922 46.024 45.100 0.004 0.000 0.769 87 G HN 0.419 nan 8.290 nan 0.000 0.547 88 K N -0.485 119.920 120.400 0.009 0.000 2.076 88 K HA 0.003 4.331 4.320 0.014 0.000 0.204 88 K C 1.914 178.521 176.600 0.011 0.000 1.051 88 K CA 1.154 57.447 56.287 0.011 0.000 0.949 88 K CB -0.150 32.358 32.500 0.012 0.000 0.726 88 K HN 0.324 nan 8.250 nan 0.000 0.443 89 c N 0.874 119.481 118.600 0.013 0.000 2.799 89 c HA 0.394 4.972 4.570 0.014 0.000 0.267 89 c C 0.583 174.679 174.090 0.011 0.000 1.257 89 c CA -0.649 55.689 56.329 0.014 0.000 1.702 89 c CB -0.543 41.979 42.510 0.021 0.000 1.934 89 c HN 0.288 nan 8.230 nan 0.000 0.594 90 L N 1.729 122.956 121.223 0.006 0.000 2.333 90 L HA 0.493 4.841 4.340 0.014 0.000 0.269 90 L C -2.056 174.817 176.870 0.005 0.000 1.010 90 L CA -1.513 53.329 54.840 0.003 0.000 0.818 90 L CB 1.043 43.098 42.059 -0.006 0.000 1.306 90 L HN -0.070 nan 8.230 nan 0.000 0.430 91 P HA 0.115 nan 4.420 nan 0.000 0.272 91 P C -0.502 176.807 177.300 0.015 0.000 1.240 91 P CA -0.378 62.727 63.100 0.008 0.000 0.791 91 P CB 0.329 32.035 31.700 0.010 0.000 0.978 92 T N -1.384 113.181 114.554 0.018 0.000 2.903 92 T HA 0.401 4.759 4.350 0.014 0.000 0.314 92 T C 0.250 174.973 174.700 0.039 0.000 1.078 92 T CA -0.436 61.682 62.100 0.031 0.000 1.114 92 T CB -0.243 68.648 68.868 0.040 0.000 0.987 92 T HN 0.598 nan 8.240 nan 0.000 0.548 93 S N 0.335 116.064 115.700 0.047 0.000 2.541 93 S HA 0.905 5.383 4.470 0.014 0.000 0.271 93 S C -0.205 174.434 174.600 0.066 0.000 1.133 93 S CA -0.358 57.872 58.200 0.050 0.000 0.876 93 S CB 1.778 65.001 63.200 0.039 0.000 1.105 93 S HN 1.812 nan 8.310 nan 0.000 0.470 94 G N 0.660 109.499 108.800 0.066 0.000 2.327 94 G HA2 0.393 4.361 3.960 0.014 0.000 0.291 94 G HA3 0.393 4.361 3.960 0.014 0.000 0.291 94 G C 0.228 175.165 174.900 0.062 0.000 1.290 94 G CA -0.006 45.140 45.100 0.077 0.000 0.857 94 G HN 1.534 nan 8.290 nan 0.000 0.520 95 S N -1.049 114.686 115.700 0.059 0.000 2.470 95 S HA 0.365 4.844 4.470 0.014 0.000 0.225 95 S C 0.525 175.145 174.600 0.033 0.000 1.006 95 S CA 1.626 59.850 58.200 0.039 0.000 0.934 95 S CB -0.333 62.886 63.200 0.030 0.000 0.778 95 S HN 1.264 nan 8.310 nan 0.000 0.517 96 D N -1.410 119.016 120.400 0.043 0.000 2.738 96 D HA 0.302 4.951 4.640 0.014 0.000 0.308 96 D C -0.098 176.232 176.300 0.049 0.000 1.311 96 D CA -0.872 53.145 54.000 0.029 0.000 0.799 96 D CB -0.272 40.533 40.800 0.009 0.000 1.332 96 D HN -0.214 nan 8.370 nan 0.000 0.441 97 N N -0.424 118.285 118.700 0.014 0.000 2.036 97 N HA -0.152 4.596 4.740 0.014 0.000 0.195 97 N C 1.412 177.000 175.510 0.129 0.000 1.037 97 N CA 1.890 54.961 53.050 0.035 0.000 0.855 97 N CB -0.589 37.756 38.487 -0.236 0.000 1.033 97 N HN 0.577 nan 8.380 nan 0.000 0.423 98 c N -0.258 118.363 118.600 0.035 0.000 2.457 98 c HA 0.044 4.622 4.570 0.014 0.000 0.278 98 c C 2.460 176.656 174.090 0.177 0.000 1.309 98 c CA 0.134 56.537 56.329 0.124 0.000 1.735 98 c CB -1.472 41.053 42.510 0.026 0.000 1.992 98 c HN 0.547 nan 8.230 nan 0.000 0.493 99 N N 1.002 119.780 118.700 0.129 0.000 2.244 99 N HA -0.119 4.629 4.740 0.014 0.000 0.183 99 N C 1.633 177.270 175.510 0.212 0.000 1.016 99 N CA 1.236 54.386 53.050 0.167 0.000 0.866 99 N CB -0.192 38.355 38.487 0.099 0.000 0.980 99 N HN 0.451 nan 8.380 nan 0.000 0.430 100 K N -0.433 120.069 120.400 0.171 0.000 2.063 100 K HA -0.115 4.213 4.320 0.014 0.000 0.208 100 K C 1.468 178.157 176.600 0.148 0.000 1.048 100 K CA 1.117 57.494 56.287 0.149 0.000 0.928 100 K CB -0.080 32.505 32.500 0.141 0.000 0.713 100 K HN 0.188 nan 8.250 nan 0.000 0.442 101 I N -0.085 120.600 120.570 0.192 0.000 2.353 101 I HA -0.215 3.963 4.170 0.014 0.000 0.248 101 I C 2.024 178.251 176.117 0.183 0.000 1.119 101 I CA 0.942 62.334 61.300 0.154 0.000 1.417 101 I CB -0.578 37.523 38.000 0.168 0.000 1.078 101 I HN 0.128 nan 8.210 nan 0.000 0.421 102 Y N 1.851 122.219 120.300 0.113 0.000 2.081 102 Y HA -0.339 4.219 4.550 0.013 0.000 0.280 102 Y C 2.313 178.266 175.900 0.088 0.000 1.163 102 Y CA 2.287 60.447 58.100 0.100 0.000 1.135 102 Y CB -0.790 37.717 38.460 0.079 0.000 0.970 102 Y HN 0.292 nan 8.280 nan 0.000 0.498 103 N N -0.278 118.455 118.700 0.055 0.000 2.149 103 N HA -0.213 4.535 4.740 0.014 0.000 0.188 103 N C 1.709 177.186 175.510 -0.055 0.000 1.019 103 N CA 1.052 54.079 53.050 -0.038 0.000 0.857 103 N CB -0.319 38.214 38.487 0.076 0.000 0.997 103 N HN 0.320 nan 8.380 nan 0.000 0.426 104 L N 1.376 122.602 121.223 0.005 0.000 2.017 104 L HA -0.077 4.271 4.340 0.014 0.000 0.208 104 L C 2.202 179.095 176.870 0.038 0.000 1.073 104 L CA 1.522 56.374 54.840 0.020 0.000 0.745 104 L CB -0.836 41.241 42.059 0.030 0.000 0.894 104 L HN 0.094 nan 8.230 nan 0.000 0.432 105 A N -0.613 122.241 122.820 0.056 0.000 1.908 105 A HA -0.203 4.126 4.320 0.014 0.000 0.218 105 A C 2.240 179.834 177.584 0.017 0.000 1.181 105 A CA 1.837 53.976 52.037 0.170 0.000 0.627 105 A CB -0.538 18.609 19.000 0.246 0.000 0.818 105 A HN 0.420 nan 8.150 nan 0.000 0.445 106 K N -0.624 119.657 120.400 -0.197 0.000 2.097 106 K HA -0.109 4.219 4.320 0.014 0.000 0.205 106 K C 2.105 178.648 176.600 -0.095 0.000 1.050 106 K CA 1.192 57.340 56.287 -0.230 0.000 0.938 106 K CB -1.338 30.920 32.500 -0.403 0.000 0.718 106 K HN 0.590 nan 8.250 nan 0.000 0.442 107 c N 0.937 119.505 118.600 -0.054 0.000 2.429 107 c HA -0.065 4.513 4.570 0.014 0.000 0.277 107 c C 2.701 176.805 174.090 0.023 0.000 1.262 107 c CA 0.522 56.844 56.329 -0.011 0.000 1.733 107 c CB -0.718 41.793 42.510 0.002 0.000 2.010 107 c HN 0.209 nan 8.230 nan 0.000 0.483 108 V N 0.741 120.695 119.914 0.066 0.000 2.295 108 V HA -0.267 3.861 4.120 0.014 0.000 0.246 108 V C 2.561 178.715 176.094 0.099 0.000 1.049 108 V CA 2.337 64.709 62.300 0.120 0.000 1.024 108 V CB -0.897 31.062 31.823 0.226 0.000 0.648 108 V HN 0.614 nan 8.190 nan 0.000 0.447 109 Q N -0.567 119.275 119.800 0.070 0.000 2.124 109 Q HA -0.239 4.109 4.340 0.014 0.000 0.202 109 Q C 2.396 178.383 176.000 -0.021 0.000 0.977 109 Q CA 1.574 57.376 55.803 -0.003 0.000 0.850 109 Q CB -0.218 28.453 28.738 -0.111 0.000 0.901 109 Q HN 0.669 nan 8.270 nan 0.000 0.429 110 E N 0.420 120.607 120.200 -0.021 0.000 2.072 110 E HA -0.145 4.213 4.350 0.014 0.000 0.191 110 E C 1.786 178.384 176.600 -0.003 0.000 0.985 110 E CA 1.245 57.634 56.400 -0.018 0.000 0.801 110 E CB 0.161 29.850 29.700 -0.019 0.000 0.750 110 E HN 0.202 nan 8.360 nan 0.000 0.452 111 S N -0.236 115.470 115.700 0.011 0.000 2.406 111 S HA 0.076 4.554 4.470 0.014 0.000 0.228 111 S C 0.843 175.453 174.600 0.018 0.000 1.020 111 S CA 0.731 58.941 58.200 0.016 0.000 0.965 111 S CB 0.432 63.648 63.200 0.027 0.000 0.798 111 S HN 0.369 nan 8.310 nan 0.000 0.488 112 A N 1.346 124.180 122.820 0.022 0.000 3.127 112 A HA 0.591 4.919 4.320 0.014 0.000 0.319 112 A C -2.444 175.142 177.584 0.005 0.000 1.104 112 A CA -1.075 50.973 52.037 0.018 0.000 0.802 112 A CB 0.584 19.605 19.000 0.035 0.000 1.193 112 A HN 0.044 nan 8.150 nan 0.000 0.479 113 P HA -0.095 nan 4.420 nan 0.000 0.228 113 P C 0.515 177.796 177.300 -0.033 0.000 1.151 113 P CA 1.304 64.387 63.100 -0.028 0.000 0.770 113 P CB 0.213 31.895 31.700 -0.030 0.000 0.786 114 D N -1.720 118.665 120.400 -0.025 0.000 2.340 114 D HA 0.043 4.691 4.640 0.014 0.000 0.217 114 D C -0.010 176.265 176.300 -0.041 0.000 1.081 114 D CA -0.072 53.911 54.000 -0.029 0.000 0.842 114 D CB -0.083 40.704 40.800 -0.021 0.000 0.934 114 D HN -0.019 nan 8.370 nan 0.000 0.511 115 V N 1.063 120.945 119.914 -0.054 0.000 2.531 115 V HA 0.496 4.624 4.120 0.014 0.000 0.301 115 V C -0.969 175.022 176.094 -0.171 0.000 1.034 115 V CA -0.884 61.324 62.300 -0.154 0.000 0.865 115 V CB 2.489 34.211 31.823 -0.169 0.000 0.995 115 V HN 0.266 nan 8.190 nan 0.000 0.424 116 W N 5.573 126.485 121.300 -0.647 0.000 3.042 116 W HA 0.746 5.411 4.660 0.008 0.000 0.342 116 W C -2.398 173.582 176.519 -0.898 0.000 1.240 116 W CA -0.915 56.001 57.345 -0.716 0.000 1.166 116 W CB 2.432 31.730 29.460 -0.270 0.000 1.469 116 W HN 0.517 nan 8.180 nan 0.000 0.579 117 F N 1.606 121.043 119.950 -0.855 0.000 2.626 117 F HA 0.602 5.135 4.527 0.010 0.000 0.311 117 F C 0.140 175.582 175.800 -0.597 0.000 1.088 117 F CA -1.340 56.327 58.000 -0.555 0.000 0.949 117 F CB 0.968 39.705 39.000 -0.437 0.000 1.322 117 F HN 0.166 nan 8.300 nan 0.000 0.461 118 V N 0.111 119.988 119.914 -0.062 0.000 2.555 118 V HA 0.651 4.779 4.120 0.014 0.000 0.302 118 V C -0.065 175.994 176.094 -0.059 0.000 1.038 118 V CA -0.914 61.365 62.300 -0.036 0.000 0.887 118 V CB 1.311 33.161 31.823 0.046 0.000 0.991 118 V HN 0.714 nan 8.190 nan 0.000 0.434 119 I N 0.000 120.523 120.570 -0.078 0.000 2.984 119 I HA 0.000 4.178 4.170 0.014 0.000 0.288 119 I CA 0.000 61.215 61.300 -0.141 0.000 1.566 119 I CB 0.000 37.949 38.000 -0.086 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494