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 1nek_1_D DATA FIRST_RESID 3 DATA SEQUENCE SNASALGRNG VHDFILVRAT AIVLTLYIIY MVGFFATSGE LTYEVWIGFF DATA SEQUENCE ASAFTKVFTL LALFSILIHA WIGMWQVLTD YVKPLALRLM LQLVIVVALV DATA SEQUENCE VYVIYGFVVV WGV 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.580 174.600 -0.033 0.000 1.055 3 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 3 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 4 N N 2.104 120.781 118.700 -0.037 0.000 2.447 4 N HA 0.140 4.880 4.740 -0.000 0.000 0.263 4 N C 1.248 176.717 175.510 -0.069 0.000 1.226 4 N CA 0.477 53.524 53.050 -0.006 0.000 0.906 4 N CB 1.276 39.803 38.487 0.065 0.000 1.060 4 N HN 0.740 nan 8.380 nan 0.000 0.468 5 A N 3.264 126.087 122.820 0.005 0.000 1.972 5 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 5 A C 2.078 179.677 177.584 0.024 0.000 1.169 5 A CA 1.942 53.986 52.037 0.013 0.000 0.635 5 A CB -0.420 18.612 19.000 0.053 0.000 0.810 5 A HN 0.778 nan 8.150 nan 0.000 0.446 6 S N 0.348 116.086 115.700 0.064 0.000 2.395 6 S HA 0.343 4.813 4.470 -0.000 0.000 0.225 6 S C 1.218 175.643 174.600 -0.290 0.000 1.027 6 S CA 0.289 58.566 58.200 0.127 0.000 0.965 6 S CB -0.706 62.786 63.200 0.487 0.000 0.812 6 S HN 0.858 nan 8.310 nan 0.000 0.482 7 A N 1.677 123.916 122.820 -0.967 0.000 2.511 7 A HA 0.454 4.774 4.320 -0.000 0.000 0.242 7 A C 1.135 178.292 177.584 -0.713 0.000 1.069 7 A CA -0.331 50.865 52.037 -1.402 0.000 0.763 7 A CB -0.082 17.989 19.000 -1.549 0.000 1.001 7 A HN 0.430 nan 8.150 nan 0.000 0.498 8 L N 2.646 123.385 121.223 -0.806 0.000 2.027 8 L HA -0.013 4.327 4.340 -0.000 0.000 0.206 8 L C 1.962 178.569 176.870 -0.439 0.000 1.074 8 L CA 1.016 55.338 54.840 -0.862 0.000 0.745 8 L CB -0.517 40.877 42.059 -1.109 0.000 0.898 8 L HN 0.902 nan 8.230 nan 0.000 0.433 9 G N -0.759 107.844 108.800 -0.328 0.000 2.432 9 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.239 9 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.239 9 G C 0.714 175.599 174.900 -0.025 0.000 1.291 9 G CA -0.346 44.772 45.100 0.031 0.000 0.863 9 G HN 0.254 nan 8.290 nan 0.000 0.560 10 R N 1.136 121.633 120.500 -0.004 0.000 2.120 10 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 10 R C 0.628 176.871 176.300 -0.095 0.000 1.123 10 R CA 1.566 57.584 56.100 -0.136 0.000 0.975 10 R CB -0.118 30.027 30.300 -0.259 0.000 0.866 10 R HN 0.825 nan 8.270 nan 0.000 0.446 11 N N -3.236 115.436 118.700 -0.048 0.000 3.344 11 N HA 0.124 4.864 4.740 -0.000 0.000 0.296 11 N C 0.619 176.140 175.510 0.018 0.000 1.571 11 N CA -0.196 52.839 53.050 -0.024 0.000 0.844 11 N CB 0.033 38.503 38.487 -0.028 0.000 1.718 11 N HN -0.165 nan 8.380 nan 0.000 0.589 12 G N -0.249 108.565 108.800 0.024 0.000 2.421 12 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 12 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 12 G C 1.070 176.018 174.900 0.080 0.000 1.171 12 G CA 1.317 46.446 45.100 0.048 0.000 0.775 12 G HN 0.333 nan 8.290 nan 0.000 0.543 13 V N 0.670 120.620 119.914 0.059 0.000 2.469 13 V HA -0.241 3.879 4.120 -0.000 0.000 0.251 13 V C 2.430 178.637 176.094 0.188 0.000 1.064 13 V CA 2.322 64.676 62.300 0.091 0.000 1.066 13 V CB -0.712 31.136 31.823 0.042 0.000 0.667 13 V HN 0.525 nan 8.190 nan 0.000 0.461 14 H N 0.755 119.838 119.070 0.022 0.000 2.293 14 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 14 H C 2.171 177.493 175.328 -0.010 0.000 1.082 14 H CA 2.047 58.089 56.048 -0.010 0.000 1.308 14 H CB -0.339 29.384 29.762 -0.064 0.000 1.375 14 H HN 0.376 nan 8.280 nan 0.000 0.495 15 D N -0.520 119.880 120.400 0.000 0.000 2.149 15 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 15 D C 2.092 178.389 176.300 -0.005 0.000 0.990 15 D CA 0.890 54.843 54.000 -0.079 0.000 0.839 15 D CB -0.522 40.263 40.800 -0.026 0.000 0.948 15 D HN 0.313 nan 8.370 nan 0.000 0.460 16 F N 1.588 121.503 119.950 -0.059 0.000 2.046 16 F HA -0.172 4.355 4.527 -0.000 0.000 0.297 16 F C 2.295 178.065 175.800 -0.050 0.000 1.123 16 F CA 1.211 59.189 58.000 -0.037 0.000 1.199 16 F CB -0.436 38.559 39.000 -0.008 0.000 0.972 16 F HN -0.145 nan 8.300 nan 0.000 0.474 17 I N -0.053 120.544 120.570 0.045 0.000 2.099 17 I HA -0.354 3.816 4.170 -0.000 0.000 0.239 17 I C 2.438 178.468 176.117 -0.144 0.000 1.066 17 I CA 1.538 62.803 61.300 -0.058 0.000 1.324 17 I CB -0.711 37.310 38.000 0.035 0.000 1.037 17 I HN 0.166 nan 8.210 nan 0.000 0.401 18 L N -0.034 121.069 121.223 -0.200 0.000 2.081 18 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 18 L C 2.533 179.305 176.870 -0.164 0.000 1.080 18 L CA 1.046 55.752 54.840 -0.223 0.000 0.754 18 L CB -0.608 41.233 42.059 -0.364 0.000 0.893 18 L HN 0.126 nan 8.230 nan 0.000 0.433 19 V N -0.543 119.252 119.914 -0.198 0.000 2.270 19 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 19 V C 2.645 178.690 176.094 -0.081 0.000 1.043 19 V CA 1.599 63.777 62.300 -0.204 0.000 1.014 19 V CB -0.438 31.210 31.823 -0.291 0.000 0.645 19 V HN 0.341 nan 8.190 nan 0.000 0.447 20 R N 0.643 121.023 120.500 -0.200 0.000 2.083 20 R HA -0.090 4.250 4.340 -0.000 0.000 0.237 20 R C 2.325 178.587 176.300 -0.063 0.000 1.137 20 R CA 1.693 57.694 56.100 -0.165 0.000 0.951 20 R CB -1.186 28.938 30.300 -0.294 0.000 0.851 20 R HN 0.533 nan 8.270 nan 0.000 0.434 21 A N -0.038 122.745 122.820 -0.062 0.000 1.902 21 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 21 A C 2.152 179.739 177.584 0.004 0.000 1.181 21 A CA 2.138 54.160 52.037 -0.025 0.000 0.623 21 A CB -1.107 17.873 19.000 -0.033 0.000 0.818 21 A HN 0.533 nan 8.150 nan 0.000 0.443 22 T N -2.154 112.416 114.554 0.027 0.000 2.904 22 T HA 0.157 4.507 4.350 -0.000 0.000 0.267 22 T C 1.961 176.674 174.700 0.021 0.000 1.059 22 T CA 1.376 63.502 62.100 0.044 0.000 1.137 22 T CB -0.532 68.397 68.868 0.101 0.000 0.879 22 T HN 0.537 nan 8.240 nan 0.000 0.467 23 A N 1.795 124.653 122.820 0.063 0.000 1.908 23 A HA 0.062 4.382 4.320 -0.000 0.000 0.218 23 A C 2.369 179.956 177.584 0.005 0.000 1.181 23 A CA 1.453 53.490 52.037 0.000 0.000 0.627 23 A CB -0.880 18.168 19.000 0.079 0.000 0.818 23 A HN 0.584 nan 8.150 nan 0.000 0.445 24 I N -0.497 120.086 120.570 0.023 0.000 2.142 24 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 24 I C 2.369 178.528 176.117 0.070 0.000 1.078 24 I CA 1.241 62.564 61.300 0.039 0.000 1.343 24 I CB -0.460 37.558 38.000 0.031 0.000 1.046 24 I HN 0.155 nan 8.210 nan 0.000 0.405 25 V N 1.174 121.131 119.914 0.072 0.000 2.287 25 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 25 V C 2.389 178.587 176.094 0.173 0.000 1.053 25 V CA 1.854 64.232 62.300 0.130 0.000 1.027 25 V CB -0.610 31.271 31.823 0.097 0.000 0.646 25 V HN 0.376 nan 8.190 nan 0.000 0.447 26 L N -0.491 120.780 121.223 0.080 0.000 2.141 26 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 26 L C 2.588 179.519 176.870 0.100 0.000 1.094 26 L CA 1.642 56.526 54.840 0.073 0.000 0.763 26 L CB -0.849 41.182 42.059 -0.045 0.000 0.908 26 L HN 0.344 nan 8.230 nan 0.000 0.437 27 T N 0.209 114.809 114.554 0.076 0.000 2.746 27 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 27 T C 1.949 176.718 174.700 0.114 0.000 1.039 27 T CA 1.186 63.331 62.100 0.075 0.000 1.142 27 T CB -0.200 68.704 68.868 0.059 0.000 0.866 27 T HN 0.184 nan 8.240 nan 0.000 0.444 28 L N -0.351 120.979 121.223 0.177 0.000 2.017 28 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 28 L C 2.393 179.400 176.870 0.228 0.000 1.073 28 L CA 1.600 56.596 54.840 0.260 0.000 0.745 28 L CB -0.696 41.591 42.059 0.381 0.000 0.894 28 L HN 0.229 nan 8.230 nan 0.000 0.432 29 Y N 0.776 121.043 120.300 -0.054 0.000 2.165 29 Y HA -0.267 4.283 4.550 0.000 0.000 0.286 29 Y C 2.354 178.139 175.900 -0.192 0.000 1.155 29 Y CA 1.438 59.156 58.100 -0.637 0.000 1.164 29 Y CB -0.219 37.820 38.460 -0.702 0.000 0.978 29 Y HN 0.023 nan 8.280 nan 0.000 0.513 30 I N -0.448 120.060 120.570 -0.103 0.000 2.179 30 I HA -0.334 3.836 4.170 -0.000 0.000 0.242 30 I C 2.330 178.409 176.117 -0.062 0.000 1.088 30 I CA 1.537 62.777 61.300 -0.099 0.000 1.357 30 I CB -0.399 37.611 38.000 0.015 0.000 1.051 30 I HN 0.197 nan 8.210 nan 0.000 0.409 31 I N -0.240 120.340 120.570 0.016 0.000 2.163 31 I HA -0.377 3.793 4.170 -0.000 0.000 0.243 31 I C 2.635 178.794 176.117 0.069 0.000 1.085 31 I CA 1.735 63.069 61.300 0.057 0.000 1.347 31 I CB -0.592 37.469 38.000 0.101 0.000 1.044 31 I HN 0.235 nan 8.210 nan 0.000 0.408 32 Y N 1.341 121.605 120.300 -0.061 0.000 2.081 32 Y HA -0.328 4.222 4.550 -0.000 0.000 0.280 32 Y C 2.610 178.482 175.900 -0.046 0.000 1.163 32 Y CA 1.859 59.943 58.100 -0.026 0.000 1.135 32 Y CB -0.176 38.243 38.460 -0.068 0.000 0.970 32 Y HN 0.030 nan 8.280 nan 0.000 0.498 33 M N -1.168 118.282 119.600 -0.250 0.000 2.175 33 M HA -0.152 4.328 4.480 -0.000 0.000 0.264 33 M C 2.205 178.541 176.300 0.061 0.000 1.063 33 M CA 1.021 56.210 55.300 -0.185 0.000 1.119 33 M CB -1.223 31.267 32.600 -0.184 0.000 1.377 33 M HN 0.264 nan 8.290 nan 0.000 0.415 34 V N 0.340 120.293 119.914 0.065 0.000 2.270 34 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 34 V C 2.627 178.756 176.094 0.058 0.000 1.043 34 V CA 2.143 64.519 62.300 0.126 0.000 1.014 34 V CB -1.483 30.377 31.823 0.061 0.000 0.645 34 V HN 0.541 nan 8.190 nan 0.000 0.447 35 G N -0.883 107.915 108.800 -0.005 0.000 2.469 35 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.220 35 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.220 35 G C 1.555 176.383 174.900 -0.120 0.000 1.136 35 G CA 1.246 46.321 45.100 -0.042 0.000 0.759 35 G HN 0.515 nan 8.290 nan 0.000 0.562 36 F N 0.607 120.333 119.950 -0.374 0.000 2.113 36 F HA 0.111 4.638 4.527 0.000 0.000 0.297 36 F C 2.222 177.733 175.800 -0.481 0.000 1.103 36 F CA 1.042 58.675 58.000 -0.611 0.000 1.248 36 F CB -0.226 38.067 39.000 -1.179 0.000 0.999 36 F HN 0.097 nan 8.300 nan 0.000 0.475 37 F N 0.683 120.464 119.950 -0.280 0.000 2.234 37 F HA 0.014 4.541 4.527 -0.000 0.000 0.299 37 F C 2.425 178.046 175.800 -0.299 0.000 1.087 37 F CA 1.054 58.868 58.000 -0.310 0.000 1.340 37 F CB -1.190 37.755 39.000 -0.092 0.000 1.031 37 F HN 0.060 nan 8.300 nan 0.000 0.500 38 A N -1.391 121.396 122.820 -0.054 0.000 2.276 38 A HA 0.166 4.486 4.320 -0.000 0.000 0.212 38 A C 1.117 178.616 177.584 -0.142 0.000 1.230 38 A CA 0.949 52.940 52.037 -0.076 0.000 0.844 38 A CB -0.763 18.213 19.000 -0.039 0.000 0.860 38 A HN 0.218 nan 8.150 nan 0.000 0.486 39 T N -1.479 112.922 114.554 -0.256 0.000 3.399 39 T HA 0.186 4.536 4.350 -0.000 0.000 0.305 39 T C 0.978 175.459 174.700 -0.365 0.000 0.983 39 T CA 0.502 62.443 62.100 -0.265 0.000 0.967 39 T CB 0.394 69.109 68.868 -0.255 0.000 1.186 39 T HN 0.289 nan 8.240 nan 0.000 0.504 40 S N 0.142 115.610 115.700 -0.387 0.000 2.691 40 S HA 0.510 4.980 4.470 -0.000 0.000 0.241 40 S C 1.801 176.279 174.600 -0.203 0.000 1.077 40 S CA 0.420 58.384 58.200 -0.394 0.000 0.900 40 S CB 0.284 63.153 63.200 -0.551 0.000 0.805 40 S HN 0.709 nan 8.310 nan 0.000 0.529 41 G N 1.960 110.672 108.800 -0.146 0.000 2.687 41 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.303 41 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.303 41 G C -0.447 174.408 174.900 -0.076 0.000 1.209 41 G CA 0.259 45.303 45.100 -0.094 0.000 0.968 41 G HN 0.482 nan 8.290 nan 0.000 0.549 42 E N 0.809 120.972 120.200 -0.062 0.000 2.089 42 E HA 0.544 4.894 4.350 -0.000 0.000 0.284 42 E C -0.180 176.399 176.600 -0.034 0.000 1.023 42 E CA -0.570 55.806 56.400 -0.041 0.000 0.819 42 E CB 1.438 31.122 29.700 -0.026 0.000 1.076 42 E HN 0.479 nan 8.360 nan 0.000 0.396 43 L N 3.927 125.133 121.223 -0.030 0.000 2.315 43 L HA 0.237 4.577 4.340 -0.000 0.000 0.283 43 L C -0.472 176.429 176.870 0.052 0.000 1.089 43 L CA 0.384 55.224 54.840 0.001 0.000 0.833 43 L CB 0.711 42.749 42.059 -0.034 0.000 1.170 43 L HN 0.405 nan 8.230 nan 0.000 0.442 44 T N 4.787 119.403 114.554 0.103 0.000 2.902 44 T HA 0.095 4.445 4.350 -0.000 0.000 0.283 44 T C 0.639 175.485 174.700 0.243 0.000 1.009 44 T CA -0.072 62.116 62.100 0.147 0.000 1.051 44 T CB 0.862 69.802 68.868 0.119 0.000 0.999 44 T HN 0.535 nan 8.240 nan 0.000 0.474 45 Y N 2.190 122.581 120.300 0.151 0.000 2.298 45 Y HA -0.212 4.338 4.550 -0.000 0.000 0.287 45 Y C 2.062 178.094 175.900 0.221 0.000 1.164 45 Y CA 1.687 59.912 58.100 0.209 0.000 1.229 45 Y CB -0.070 38.477 38.460 0.145 0.000 0.977 45 Y HN 0.600 nan 8.280 nan 0.000 0.538 46 E N -0.628 119.638 120.200 0.109 0.000 2.107 46 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 46 E C 2.476 179.108 176.600 0.055 0.000 0.982 46 E CA 1.385 57.798 56.400 0.022 0.000 0.809 46 E CB -0.829 28.922 29.700 0.084 0.000 0.756 46 E HN 0.440 nan 8.360 nan 0.000 0.459 47 V N 0.855 120.856 119.914 0.146 0.000 2.379 47 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 47 V C 2.108 178.434 176.094 0.387 0.000 1.044 47 V CA 1.402 63.835 62.300 0.223 0.000 1.036 47 V CB -0.612 31.330 31.823 0.199 0.000 0.664 47 V HN 0.373 nan 8.190 nan 0.000 0.453 48 W N 0.368 121.750 121.300 0.136 0.000 2.352 48 W HA -0.209 4.451 4.660 -0.000 0.000 0.322 48 W C 2.432 179.050 176.519 0.165 0.000 1.208 48 W CA 1.723 59.191 57.345 0.205 0.000 1.286 48 W CB -0.096 29.455 29.460 0.151 0.000 1.167 48 W HN 0.206 nan 8.180 nan 0.000 0.469 49 I N 1.256 121.781 120.570 -0.076 0.000 2.567 49 I HA -0.173 3.997 4.170 -0.000 0.000 0.257 49 I C 2.215 178.280 176.117 -0.086 0.000 1.184 49 I CA 1.860 63.011 61.300 -0.248 0.000 1.451 49 I CB -0.785 36.942 38.000 -0.454 0.000 1.089 49 I HN 0.047 nan 8.210 nan 0.000 0.441 50 G N 0.378 109.184 108.800 0.010 0.000 2.408 50 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.217 50 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.217 50 G C 1.449 176.397 174.900 0.080 0.000 1.150 50 G CA 0.394 45.525 45.100 0.050 0.000 0.776 50 G HN 0.442 nan 8.290 nan 0.000 0.542 51 F N 0.744 120.635 119.950 -0.099 0.000 2.186 51 F HA 0.176 4.703 4.527 -0.000 0.000 0.299 51 F C 1.917 177.455 175.800 -0.436 0.000 1.090 51 F CA 0.489 58.294 58.000 -0.325 0.000 1.307 51 F CB -0.150 38.437 39.000 -0.688 0.000 1.019 51 F HN 0.119 nan 8.300 nan 0.000 0.489 52 F N -0.046 119.600 119.950 -0.507 0.000 2.473 52 F HA 0.239 4.766 4.527 -0.000 0.000 0.294 52 F C 2.408 178.017 175.800 -0.318 0.000 1.103 52 F CA 0.780 58.456 58.000 -0.540 0.000 1.442 52 F CB -1.073 37.580 39.000 -0.579 0.000 1.097 52 F HN -0.022 nan 8.300 nan 0.000 0.547 53 A N -0.790 121.993 122.820 -0.062 0.000 2.248 53 A HA -0.046 4.274 4.320 -0.000 0.000 0.210 53 A C 1.329 178.881 177.584 -0.052 0.000 1.174 53 A CA 0.650 52.661 52.037 -0.043 0.000 0.750 53 A CB -0.806 18.177 19.000 -0.029 0.000 0.780 53 A HN 0.156 nan 8.150 nan 0.000 0.478 54 S N -0.495 115.143 115.700 -0.103 0.000 2.465 54 S HA 0.484 4.954 4.470 -0.000 0.000 0.279 54 S C 1.408 175.977 174.600 -0.052 0.000 1.201 54 S CA -0.034 58.126 58.200 -0.066 0.000 1.053 54 S CB 0.913 64.068 63.200 -0.074 0.000 0.953 54 S HN 0.727 nan 8.310 nan 0.000 0.488 55 A N 5.673 128.489 122.820 -0.007 0.000 1.903 55 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 55 A C 1.749 179.321 177.584 -0.020 0.000 1.191 55 A CA 2.011 54.041 52.037 -0.012 0.000 0.638 55 A CB -1.158 17.848 19.000 0.010 0.000 0.823 55 A HN 0.963 nan 8.150 nan 0.000 0.451 56 F N 1.090 120.968 119.950 -0.120 0.000 2.095 56 F HA -0.189 4.338 4.527 0.000 0.000 0.298 56 F C 2.605 178.303 175.800 -0.171 0.000 1.104 56 F CA 2.434 60.351 58.000 -0.139 0.000 1.232 56 F CB -0.499 38.439 39.000 -0.103 0.000 0.987 56 F HN 0.229 nan 8.300 nan 0.000 0.475 57 T N 0.237 114.776 114.554 -0.026 0.000 2.867 57 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 57 T C 1.889 176.411 174.700 -0.297 0.000 1.057 57 T CA 1.367 63.298 62.100 -0.282 0.000 1.136 57 T CB -0.201 68.099 68.868 -0.948 0.000 0.874 57 T HN 0.239 nan 8.240 nan 0.000 0.466 58 K N 0.680 120.940 120.400 -0.233 0.000 2.026 58 K HA -0.022 4.298 4.320 -0.000 0.000 0.208 58 K C 2.277 178.759 176.600 -0.196 0.000 1.048 58 K CA 0.997 57.178 56.287 -0.176 0.000 0.929 58 K CB -0.367 32.062 32.500 -0.118 0.000 0.713 58 K HN 0.160 nan 8.250 nan 0.000 0.439 59 V N 0.895 120.679 119.914 -0.216 0.000 2.626 59 V HA -0.190 3.930 4.120 -0.000 0.000 0.252 59 V C 1.919 177.873 176.094 -0.234 0.000 1.067 59 V CA 1.282 63.434 62.300 -0.245 0.000 1.081 59 V CB -0.478 31.178 31.823 -0.278 0.000 0.686 59 V HN 0.202 nan 8.190 nan 0.000 0.468 60 F N 1.464 121.139 119.950 -0.458 0.000 2.179 60 F HA -0.049 4.478 4.527 -0.000 0.000 0.292 60 F C 2.503 178.032 175.800 -0.452 0.000 1.089 60 F CA 1.715 59.458 58.000 -0.429 0.000 1.295 60 F CB -0.951 37.767 39.000 -0.470 0.000 1.041 60 F HN 0.109 nan 8.300 nan 0.000 0.487 61 T N 1.270 115.734 114.554 -0.150 0.000 2.803 61 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 61 T C 2.203 176.695 174.700 -0.347 0.000 1.052 61 T CA 1.397 63.294 62.100 -0.337 0.000 1.136 61 T CB -0.378 68.459 68.868 -0.051 0.000 0.864 61 T HN 0.173 nan 8.240 nan 0.000 0.467 62 L N 0.065 121.120 121.223 -0.280 0.000 2.418 62 L HA 0.152 4.492 4.340 -0.000 0.000 0.218 62 L C 2.187 178.961 176.870 -0.161 0.000 1.125 62 L CA 0.297 54.959 54.840 -0.297 0.000 0.835 62 L CB -0.281 41.483 42.059 -0.491 0.000 0.953 62 L HN 0.241 nan 8.230 nan 0.000 0.454 63 L N 0.133 121.277 121.223 -0.133 0.000 2.131 63 L HA 0.022 4.362 4.340 -0.000 0.000 0.206 63 L C 2.554 179.414 176.870 -0.017 0.000 1.087 63 L CA 1.695 56.529 54.840 -0.009 0.000 0.767 63 L CB -0.458 41.596 42.059 -0.008 0.000 0.917 63 L HN 0.086 nan 8.230 nan 0.000 0.441 64 A N -0.284 122.390 122.820 -0.244 0.000 1.855 64 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 64 A C 2.241 179.734 177.584 -0.153 0.000 1.191 64 A CA 1.827 53.666 52.037 -0.329 0.000 0.613 64 A CB -0.952 17.487 19.000 -0.935 0.000 0.829 64 A HN 0.441 nan 8.150 nan 0.000 0.442 65 L N -1.889 119.249 121.223 -0.140 0.000 2.043 65 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 65 L C 2.508 179.457 176.870 0.133 0.000 1.075 65 L CA 1.876 56.721 54.840 0.008 0.000 0.752 65 L CB -0.507 41.562 42.059 0.018 0.000 0.891 65 L HN 0.523 nan 8.230 nan 0.000 0.432 66 F N 0.276 120.226 119.950 0.000 0.000 2.186 66 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 66 F C 2.558 178.397 175.800 0.066 0.000 1.090 66 F CA 1.518 59.554 58.000 0.060 0.000 1.307 66 F CB -0.264 38.764 39.000 0.048 0.000 1.019 66 F HN -0.058 nan 8.300 nan 0.000 0.489 67 S N 0.576 116.227 115.700 -0.081 0.000 2.428 67 S HA -0.071 4.399 4.470 -0.000 0.000 0.230 67 S C 2.144 176.707 174.600 -0.062 0.000 1.014 67 S CA 1.174 59.290 58.200 -0.141 0.000 0.957 67 S CB -0.377 62.795 63.200 -0.047 0.000 0.784 67 S HN 0.399 nan 8.310 nan 0.000 0.499 68 I N 1.120 121.684 120.570 -0.010 0.000 2.252 68 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 68 I C 2.298 178.494 176.117 0.131 0.000 1.102 68 I CA 0.609 61.949 61.300 0.066 0.000 1.385 68 I CB -0.335 37.710 38.000 0.074 0.000 1.064 68 I HN 0.248 nan 8.210 nan 0.000 0.414 69 L N 1.390 122.672 121.223 0.099 0.000 1.971 69 L HA -0.235 4.105 4.340 -0.000 0.000 0.215 69 L C 2.358 179.342 176.870 0.190 0.000 1.072 69 L CA 2.055 56.989 54.840 0.157 0.000 0.758 69 L CB -0.632 41.509 42.059 0.138 0.000 0.889 69 L HN 0.128 nan 8.230 nan 0.000 0.433 70 I N -1.224 119.329 120.570 -0.028 0.000 2.226 70 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 70 I C 2.521 178.649 176.117 0.019 0.000 1.100 70 I CA 1.712 62.962 61.300 -0.083 0.000 1.374 70 I CB -0.483 37.345 38.000 -0.287 0.000 1.057 70 I HN 0.490 nan 8.210 nan 0.000 0.413 71 H N 0.846 119.898 119.070 -0.030 0.000 2.261 71 H HA -0.070 4.486 4.556 -0.000 0.000 0.301 71 H C 2.261 177.642 175.328 0.089 0.000 1.067 71 H CA 1.880 57.931 56.048 0.005 0.000 1.297 71 H CB -0.028 29.729 29.762 -0.008 0.000 1.377 71 H HN 0.245 nan 8.280 nan 0.000 0.492 72 A N 0.730 123.738 122.820 0.312 0.000 2.019 72 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 72 A C 2.184 179.925 177.584 0.263 0.000 1.164 72 A CA 1.295 53.488 52.037 0.260 0.000 0.644 72 A CB -1.153 17.991 19.000 0.239 0.000 0.805 72 A HN 0.772 nan 8.150 nan 0.000 0.449 73 W N 1.001 122.333 121.300 0.053 0.000 2.353 73 W HA -0.180 4.480 4.660 -0.000 0.000 0.319 73 W C 1.868 178.434 176.519 0.080 0.000 1.207 73 W CA 1.780 59.154 57.345 0.049 0.000 1.291 73 W CB -0.894 28.564 29.460 -0.004 0.000 1.159 73 W HN 0.353 nan 8.180 nan 0.000 0.478 74 I N 0.665 121.421 120.570 0.310 0.000 2.226 74 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 74 I C 2.612 178.870 176.117 0.236 0.000 1.100 74 I CA 1.686 63.090 61.300 0.174 0.000 1.374 74 I CB -1.367 36.597 38.000 -0.061 0.000 1.057 74 I HN 0.045 nan 8.210 nan 0.000 0.413 75 G N 0.784 109.652 108.800 0.114 0.000 2.414 75 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.215 75 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.215 75 G C 1.625 176.597 174.900 0.120 0.000 1.188 75 G CA 0.312 45.458 45.100 0.078 0.000 0.783 75 G HN 0.077 nan 8.290 nan 0.000 0.537 76 M N -0.613 119.081 119.600 0.157 0.000 2.202 76 M HA -0.006 4.474 4.480 -0.000 0.000 0.262 76 M C 2.123 178.492 176.300 0.116 0.000 1.063 76 M CA 0.422 55.791 55.300 0.116 0.000 1.097 76 M CB -1.114 31.554 32.600 0.113 0.000 1.382 76 M HN 0.571 nan 8.290 nan 0.000 0.413 77 W N 1.567 122.914 121.300 0.079 0.000 2.388 77 W HA -0.188 4.472 4.660 -0.000 0.000 0.294 77 W C 2.275 178.804 176.519 0.017 0.000 1.212 77 W CA 1.530 58.924 57.345 0.082 0.000 1.271 77 W CB -0.282 29.286 29.460 0.180 0.000 1.126 77 W HN 0.311 nan 8.180 nan 0.000 0.535 78 Q N -0.489 119.297 119.800 -0.023 0.000 2.079 78 Q HA -0.192 4.148 4.340 -0.000 0.000 0.200 78 Q C 2.180 177.961 176.000 -0.366 0.000 0.974 78 Q CA 2.064 57.720 55.803 -0.244 0.000 0.840 78 Q CB -0.600 28.135 28.738 -0.006 0.000 0.898 78 Q HN 0.167 nan 8.270 nan 0.000 0.430 79 V N 1.193 120.953 119.914 -0.257 0.000 2.255 79 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 79 V C 2.201 178.024 176.094 -0.452 0.000 1.051 79 V CA 1.672 63.767 62.300 -0.343 0.000 1.018 79 V CB -0.512 31.229 31.823 -0.138 0.000 0.641 79 V HN 0.375 nan 8.190 nan 0.000 0.445 80 L N -0.218 120.815 121.223 -0.317 0.000 2.127 80 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 80 L C 2.531 179.177 176.870 -0.373 0.000 1.089 80 L CA 1.924 56.598 54.840 -0.276 0.000 0.757 80 L CB -0.946 40.993 42.059 -0.200 0.000 0.899 80 L HN 0.402 nan 8.230 nan 0.000 0.434 81 T N -1.478 112.729 114.554 -0.579 0.000 2.881 81 T HA -0.151 4.199 4.350 -0.000 0.000 0.270 81 T C 1.329 175.802 174.700 -0.380 0.000 1.068 81 T CA 1.188 62.948 62.100 -0.566 0.000 1.131 81 T CB -0.131 68.214 68.868 -0.872 0.000 0.871 81 T HN 0.291 nan 8.240 nan 0.000 0.479 82 D N -0.191 119.933 120.400 -0.461 0.000 2.201 82 D HA 0.046 4.686 4.640 -0.000 0.000 0.209 82 D C 1.510 177.693 176.300 -0.195 0.000 0.961 82 D CA 0.920 54.666 54.000 -0.423 0.000 0.861 82 D CB 0.016 40.379 40.800 -0.728 0.000 0.997 82 D HN 0.404 nan 8.370 nan 0.000 0.486 83 Y N 0.015 120.265 120.300 -0.082 0.000 2.500 83 Y HA 0.216 4.766 4.550 -0.000 0.000 0.284 83 Y C 1.127 176.996 175.900 -0.052 0.000 1.118 83 Y CA -0.340 57.726 58.100 -0.057 0.000 1.241 83 Y CB -0.324 38.109 38.460 -0.045 0.000 1.171 83 Y HN -0.299 nan 8.280 nan 0.000 0.540 84 V N 3.327 123.277 119.914 0.059 0.000 2.276 84 V HA 0.115 4.235 4.120 -0.000 0.000 0.249 84 V C 0.950 177.040 176.094 -0.007 0.000 1.160 84 V CA -0.431 61.883 62.300 0.023 0.000 1.042 84 V CB 0.302 32.125 31.823 0.001 0.000 1.224 84 V HN 0.152 nan 8.190 nan 0.000 0.496 85 K N 2.937 123.342 120.400 0.008 0.000 2.217 85 K HA 0.079 4.399 4.320 -0.000 0.000 0.202 85 K C -1.226 175.375 176.600 0.002 0.000 1.051 85 K CA 0.222 56.508 56.287 -0.001 0.000 0.952 85 K CB -0.877 31.627 32.500 0.007 0.000 0.736 85 K HN 0.495 nan 8.250 nan 0.000 0.453 86 P HA 0.049 nan 4.420 nan 0.000 0.276 86 P C 0.793 178.098 177.300 0.009 0.000 1.264 86 P CA -0.121 62.984 63.100 0.008 0.000 0.769 86 P CB 0.706 32.410 31.700 0.008 0.000 0.840 87 L N 5.020 126.251 121.223 0.013 0.000 1.963 87 L HA -0.300 4.040 4.340 -0.000 0.000 0.220 87 L C 2.209 179.091 176.870 0.021 0.000 1.076 87 L CA 2.661 57.514 54.840 0.020 0.000 0.772 87 L CB -1.243 40.831 42.059 0.025 0.000 0.892 87 L HN 0.444 nan 8.230 nan 0.000 0.435 88 A N -0.947 121.883 122.820 0.017 0.000 1.903 88 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 88 A C 2.268 179.860 177.584 0.013 0.000 1.191 88 A CA 2.374 54.420 52.037 0.015 0.000 0.638 88 A CB -1.179 17.828 19.000 0.012 0.000 0.823 88 A HN 0.547 nan 8.150 nan 0.000 0.451 89 L N -0.567 120.662 121.223 0.010 0.000 1.994 89 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 89 L C 2.483 179.357 176.870 0.007 0.000 1.071 89 L CA 2.424 57.268 54.840 0.007 0.000 0.745 89 L CB -0.611 41.452 42.059 0.007 0.000 0.892 89 L HN 0.440 nan 8.230 nan 0.000 0.431 90 R N -0.763 119.742 120.500 0.008 0.000 2.091 90 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 90 R C 2.280 178.593 176.300 0.022 0.000 1.136 90 R CA 1.874 57.977 56.100 0.005 0.000 0.959 90 R CB -0.345 29.952 30.300 -0.005 0.000 0.856 90 R HN 0.440 nan 8.270 nan 0.000 0.437 91 L N 0.153 121.395 121.223 0.032 0.000 2.093 91 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 91 L C 2.730 179.611 176.870 0.017 0.000 1.085 91 L CA 1.125 55.990 54.840 0.041 0.000 0.755 91 L CB -0.453 41.631 42.059 0.043 0.000 0.904 91 L HN 0.388 nan 8.230 nan 0.000 0.435 92 M N 0.261 119.866 119.600 0.008 0.000 2.065 92 M HA -0.247 4.233 4.480 -0.000 0.000 0.259 92 M C 2.324 178.615 176.300 -0.015 0.000 1.069 92 M CA 1.983 57.279 55.300 -0.005 0.000 1.110 92 M CB -0.115 32.482 32.600 -0.004 0.000 1.328 92 M HN 0.188 nan 8.290 nan 0.000 0.405 93 L N 0.143 121.360 121.223 -0.010 0.000 1.970 93 L HA -0.288 4.052 4.340 -0.000 0.000 0.212 93 L C 2.563 179.414 176.870 -0.031 0.000 1.071 93 L CA 1.831 56.661 54.840 -0.017 0.000 0.751 93 L CB -1.183 40.872 42.059 -0.007 0.000 0.889 93 L HN 0.413 nan 8.230 nan 0.000 0.432 94 Q N -0.323 119.470 119.800 -0.010 0.000 2.173 94 Q HA -0.283 4.057 4.340 -0.000 0.000 0.208 94 Q C 2.234 178.169 176.000 -0.109 0.000 0.989 94 Q CA 1.787 57.576 55.803 -0.024 0.000 0.872 94 Q CB -0.399 28.384 28.738 0.074 0.000 0.909 94 Q HN 0.357 nan 8.270 nan 0.000 0.420 95 L N 0.034 121.212 121.223 -0.075 0.000 2.056 95 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 95 L C 2.084 178.883 176.870 -0.119 0.000 1.078 95 L CA 1.369 56.150 54.840 -0.098 0.000 0.749 95 L CB -0.340 41.687 42.059 -0.054 0.000 0.901 95 L HN -0.001 nan 8.230 nan 0.000 0.433 96 V N -0.228 119.631 119.914 -0.092 0.000 2.343 96 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 96 V C 2.505 178.519 176.094 -0.134 0.000 1.051 96 V CA 2.237 64.480 62.300 -0.095 0.000 1.036 96 V CB -0.594 31.191 31.823 -0.063 0.000 0.654 96 V HN 0.419 nan 8.190 nan 0.000 0.451 97 I N -0.104 120.385 120.570 -0.136 0.000 2.202 97 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 97 I C 2.307 178.270 176.117 -0.258 0.000 1.091 97 I CA 1.276 62.479 61.300 -0.161 0.000 1.368 97 I CB -0.238 37.695 38.000 -0.112 0.000 1.058 97 I HN 0.156 nan 8.210 nan 0.000 0.410 98 V N 0.090 119.786 119.914 -0.362 0.000 2.515 98 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 98 V C 2.317 178.215 176.094 -0.326 0.000 1.058 98 V CA 1.113 63.102 62.300 -0.518 0.000 1.064 98 V CB -0.337 31.003 31.823 -0.805 0.000 0.675 98 V HN 0.227 nan 8.190 nan 0.000 0.461 99 V N 0.475 120.242 119.914 -0.244 0.000 2.270 99 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 99 V C 2.787 178.745 176.094 -0.226 0.000 1.043 99 V CA 1.902 64.093 62.300 -0.182 0.000 1.014 99 V CB -1.200 30.542 31.823 -0.135 0.000 0.645 99 V HN 0.527 nan 8.190 nan 0.000 0.447 100 A N 0.034 122.682 122.820 -0.288 0.000 1.884 100 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 100 A C 2.242 179.376 177.584 -0.749 0.000 1.197 100 A CA 2.357 54.099 52.037 -0.492 0.000 0.637 100 A CB -0.762 17.971 19.000 -0.444 0.000 0.827 100 A HN 0.503 nan 8.150 nan 0.000 0.450 101 L N -0.701 120.245 121.223 -0.462 0.000 2.012 101 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 101 L C 2.565 179.408 176.870 -0.044 0.000 1.073 101 L CA 1.376 56.093 54.840 -0.205 0.000 0.748 101 L CB -0.623 41.410 42.059 -0.042 0.000 0.891 101 L HN 0.282 nan 8.230 nan 0.000 0.431 102 V N -0.793 119.085 119.914 -0.061 0.000 2.343 102 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 102 V C 2.399 178.531 176.094 0.064 0.000 1.051 102 V CA 1.473 63.798 62.300 0.043 0.000 1.036 102 V CB -0.282 31.547 31.823 0.010 0.000 0.654 102 V HN 0.215 nan 8.190 nan 0.000 0.451 103 V N -1.162 118.735 119.914 -0.028 0.000 2.427 103 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 103 V C 2.287 178.497 176.094 0.193 0.000 1.051 103 V CA 1.760 64.080 62.300 0.034 0.000 1.048 103 V CB -0.810 30.976 31.823 -0.062 0.000 0.666 103 V HN 0.468 nan 8.190 nan 0.000 0.456 104 Y N 0.366 120.737 120.300 0.118 0.000 2.114 104 Y HA -0.211 4.339 4.550 0.000 0.000 0.282 104 Y C 2.562 178.568 175.900 0.177 0.000 1.165 104 Y CA 1.255 59.445 58.100 0.150 0.000 1.148 104 Y CB -1.290 37.236 38.460 0.110 0.000 0.972 104 Y HN 0.097 nan 8.280 nan 0.000 0.504 105 V N -0.101 120.024 119.914 0.353 0.000 2.427 105 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 105 V C 2.314 178.639 176.094 0.385 0.000 1.051 105 V CA 1.663 64.159 62.300 0.326 0.000 1.048 105 V CB -0.703 31.344 31.823 0.373 0.000 0.666 105 V HN 0.311 nan 8.190 nan 0.000 0.456 106 I N -1.164 119.596 120.570 0.316 0.000 2.286 106 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 106 I C 2.454 178.704 176.117 0.221 0.000 1.104 106 I CA 1.697 63.158 61.300 0.268 0.000 1.397 106 I CB -0.438 37.658 38.000 0.161 0.000 1.072 106 I HN 0.317 nan 8.210 nan 0.000 0.417 107 Y N 2.046 122.400 120.300 0.090 0.000 2.165 107 Y HA -0.185 4.365 4.550 -0.000 0.000 0.286 107 Y C 2.357 178.230 175.900 -0.044 0.000 1.155 107 Y CA 1.267 59.376 58.100 0.015 0.000 1.164 107 Y CB -0.990 37.508 38.460 0.064 0.000 0.978 107 Y HN 0.098 nan 8.280 nan 0.000 0.513 108 G N -0.365 108.413 108.800 -0.037 0.000 2.491 108 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.218 108 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.218 108 G C 1.665 176.368 174.900 -0.328 0.000 1.180 108 G CA 1.225 46.206 45.100 -0.198 0.000 0.774 108 G HN 0.436 nan 8.290 nan 0.000 0.562 109 F N 0.521 120.300 119.950 -0.285 0.000 2.065 109 F HA -0.155 4.372 4.527 0.000 0.000 0.298 109 F C 3.010 178.162 175.800 -1.081 0.000 1.112 109 F CA 1.414 59.178 58.000 -0.393 0.000 1.212 109 F CB -0.734 38.178 39.000 -0.147 0.000 0.975 109 F HN -0.012 nan 8.300 nan 0.000 0.476 110 V N -0.445 118.822 119.914 -1.079 0.000 2.252 110 V HA -0.323 3.797 4.120 -0.000 0.000 0.249 110 V C 2.273 177.694 176.094 -1.122 0.000 1.056 110 V CA 1.791 63.171 62.300 -1.534 0.000 1.022 110 V CB -0.882 30.563 31.823 -0.630 0.000 0.641 110 V HN 0.196 nan 8.190 nan 0.000 0.445 111 V N -0.668 118.753 119.914 -0.821 0.000 2.287 111 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 111 V C 2.399 178.225 176.094 -0.447 0.000 1.053 111 V CA 1.989 63.920 62.300 -0.615 0.000 1.027 111 V CB -0.457 30.965 31.823 -0.667 0.000 0.646 111 V HN 0.398 nan 8.190 nan 0.000 0.447 112 V N 0.144 119.808 119.914 -0.416 0.000 2.295 112 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 112 V C 2.207 178.255 176.094 -0.076 0.000 1.049 112 V CA 2.453 64.620 62.300 -0.221 0.000 1.024 112 V CB -0.682 31.020 31.823 -0.202 0.000 0.648 112 V HN 0.968 nan 8.190 nan 0.000 0.447 113 W N 1.021 122.303 121.300 -0.030 0.000 2.678 113 W HA 0.245 4.905 4.660 -0.000 0.000 0.256 113 W C 1.868 178.379 176.519 -0.014 0.000 1.280 113 W CA 0.364 57.706 57.345 -0.006 0.000 1.345 113 W CB -1.377 28.104 29.460 0.035 0.000 1.118 113 W HN 0.116 nan 8.180 nan 0.000 0.629 114 G N 1.049 109.890 108.800 0.069 0.000 2.744 114 G HA2 0.182 4.142 3.960 -0.000 0.000 0.211 114 G HA3 0.182 4.142 3.960 -0.000 0.000 0.211 114 G C 0.213 175.141 174.900 0.047 0.000 1.143 114 G CA 0.551 45.716 45.100 0.108 0.000 0.788 114 G HN 0.130 nan 8.290 nan 0.000 0.534 115 V N 0.000 119.917 119.914 0.005 0.000 2.409 115 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 115 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 115 V CB 0.000 31.758 31.823 -0.109 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556