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 1nen_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 0.000 174.586 174.600 -0.024 0.000 1.055 3 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 3 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 4 N N 1.971 120.649 118.700 -0.036 0.000 2.468 4 N HA 0.185 4.925 4.740 -0.000 0.000 0.265 4 N C 1.240 176.711 175.510 -0.066 0.000 1.199 4 N CA 0.400 53.442 53.050 -0.014 0.000 0.928 4 N CB 1.349 39.856 38.487 0.033 0.000 1.059 4 N HN 0.756 nan 8.380 nan 0.000 0.467 5 A N 3.163 125.985 122.820 0.004 0.000 1.978 5 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 5 A C 2.076 179.676 177.584 0.027 0.000 1.170 5 A CA 2.050 54.097 52.037 0.017 0.000 0.636 5 A CB -0.450 18.580 19.000 0.049 0.000 0.810 5 A HN 0.788 nan 8.150 nan 0.000 0.448 6 S N 0.116 115.839 115.700 0.038 0.000 2.414 6 S HA 0.384 4.854 4.470 -0.000 0.000 0.227 6 S C 1.185 175.626 174.600 -0.265 0.000 1.022 6 S CA 0.275 58.520 58.200 0.075 0.000 0.958 6 S CB -0.705 62.705 63.200 0.350 0.000 0.797 6 S HN 0.889 nan 8.310 nan 0.000 0.493 7 A N 1.980 124.289 122.820 -0.853 0.000 2.520 7 A HA 0.438 4.758 4.320 -0.000 0.000 0.245 7 A C 1.150 178.367 177.584 -0.612 0.000 1.072 7 A CA -0.339 50.967 52.037 -1.219 0.000 0.761 7 A CB -0.138 18.064 19.000 -1.330 0.000 1.004 7 A HN 0.454 nan 8.150 nan 0.000 0.499 8 L N 2.934 123.724 121.223 -0.721 0.000 1.994 8 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 8 L C 1.961 178.573 176.870 -0.430 0.000 1.071 8 L CA 1.241 55.588 54.840 -0.822 0.000 0.745 8 L CB -0.568 40.827 42.059 -1.107 0.000 0.892 8 L HN 0.906 nan 8.230 nan 0.000 0.431 9 G N -0.846 107.745 108.800 -0.349 0.000 2.484 9 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.235 9 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.235 9 G C 0.744 175.665 174.900 0.035 0.000 1.282 9 G CA -0.346 44.752 45.100 -0.004 0.000 0.857 9 G HN 0.273 nan 8.290 nan 0.000 0.571 10 R N 1.023 121.607 120.500 0.139 0.000 2.092 10 R HA -0.051 4.289 4.340 -0.000 0.000 0.231 10 R C 0.616 176.888 176.300 -0.047 0.000 1.119 10 R CA 1.565 57.628 56.100 -0.061 0.000 0.970 10 R CB -0.121 30.061 30.300 -0.195 0.000 0.864 10 R HN 0.815 nan 8.270 nan 0.000 0.440 11 N N -2.891 115.810 118.700 0.003 0.000 3.316 11 N HA 0.140 4.880 4.740 -0.000 0.000 0.300 11 N C 0.658 176.192 175.510 0.040 0.000 1.567 11 N CA -0.194 52.859 53.050 0.005 0.000 0.821 11 N CB -0.047 38.438 38.487 -0.004 0.000 1.748 11 N HN -0.152 nan 8.380 nan 0.000 0.603 12 G N -0.043 108.781 108.800 0.039 0.000 2.511 12 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 12 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 12 G C 1.127 176.081 174.900 0.090 0.000 1.218 12 G CA 1.642 46.777 45.100 0.059 0.000 0.788 12 G HN 0.360 nan 8.290 nan 0.000 0.560 13 V N 0.902 120.858 119.914 0.070 0.000 2.370 13 V HA -0.298 3.822 4.120 -0.000 0.000 0.252 13 V C 2.470 178.680 176.094 0.194 0.000 1.068 13 V CA 2.517 64.880 62.300 0.106 0.000 1.061 13 V CB -0.830 31.028 31.823 0.058 0.000 0.656 13 V HN 0.565 nan 8.190 nan 0.000 0.455 14 H N 0.594 119.681 119.070 0.029 0.000 2.321 14 H HA -0.153 4.403 4.556 -0.000 0.000 0.300 14 H C 2.158 177.482 175.328 -0.007 0.000 1.087 14 H CA 2.075 58.120 56.048 -0.005 0.000 1.319 14 H CB -0.378 29.351 29.762 -0.055 0.000 1.379 14 H HN 0.402 nan 8.280 nan 0.000 0.501 15 D N -0.533 119.854 120.400 -0.022 0.000 2.117 15 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 15 D C 2.123 178.423 176.300 -0.000 0.000 0.987 15 D CA 0.922 54.868 54.000 -0.091 0.000 0.829 15 D CB -0.607 40.178 40.800 -0.026 0.000 0.961 15 D HN 0.311 nan 8.370 nan 0.000 0.460 16 F N 1.709 121.628 119.950 -0.051 0.000 2.065 16 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 16 F C 2.290 178.068 175.800 -0.037 0.000 1.112 16 F CA 1.311 59.294 58.000 -0.028 0.000 1.212 16 F CB -0.473 38.526 39.000 -0.001 0.000 0.975 16 F HN -0.119 nan 8.300 nan 0.000 0.476 17 I N -0.189 120.415 120.570 0.056 0.000 2.113 17 I HA -0.352 3.818 4.170 -0.000 0.000 0.238 17 I C 2.491 178.534 176.117 -0.124 0.000 1.070 17 I CA 1.501 62.774 61.300 -0.046 0.000 1.332 17 I CB -0.744 37.291 38.000 0.057 0.000 1.044 17 I HN 0.172 nan 8.210 nan 0.000 0.402 18 L N 0.098 121.220 121.223 -0.169 0.000 2.081 18 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 18 L C 2.576 179.366 176.870 -0.134 0.000 1.080 18 L CA 1.199 55.922 54.840 -0.195 0.000 0.754 18 L CB -0.585 41.272 42.059 -0.336 0.000 0.893 18 L HN 0.131 nan 8.230 nan 0.000 0.433 19 V N -0.555 119.261 119.914 -0.162 0.000 2.307 19 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 19 V C 2.596 178.674 176.094 -0.026 0.000 1.045 19 V CA 1.652 63.870 62.300 -0.135 0.000 1.024 19 V CB -0.451 31.221 31.823 -0.252 0.000 0.651 19 V HN 0.355 nan 8.190 nan 0.000 0.449 20 R N 0.389 120.787 120.500 -0.170 0.000 2.120 20 R HA -0.022 4.318 4.340 -0.000 0.000 0.234 20 R C 2.255 178.518 176.300 -0.061 0.000 1.123 20 R CA 1.465 57.473 56.100 -0.154 0.000 0.975 20 R CB -0.947 29.171 30.300 -0.304 0.000 0.866 20 R HN 0.549 nan 8.270 nan 0.000 0.446 21 A N -0.081 122.708 122.820 -0.053 0.000 1.872 21 A HA -0.150 4.170 4.320 -0.000 0.000 0.214 21 A C 2.164 179.749 177.584 0.002 0.000 1.187 21 A CA 1.942 53.966 52.037 -0.021 0.000 0.614 21 A CB -1.113 17.872 19.000 -0.025 0.000 0.826 21 A HN 0.480 nan 8.150 nan 0.000 0.442 22 T N -1.920 112.645 114.554 0.018 0.000 2.867 22 T HA 0.078 4.428 4.350 -0.000 0.000 0.268 22 T C 1.930 176.614 174.700 -0.028 0.000 1.057 22 T CA 1.583 63.693 62.100 0.016 0.000 1.136 22 T CB -0.583 68.318 68.868 0.056 0.000 0.874 22 T HN 0.547 nan 8.240 nan 0.000 0.466 23 A N 2.095 124.923 122.820 0.012 0.000 1.865 23 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 23 A C 2.390 179.962 177.584 -0.020 0.000 1.191 23 A CA 1.677 53.684 52.037 -0.049 0.000 0.623 23 A CB -0.947 18.084 19.000 0.053 0.000 0.826 23 A HN 0.595 nan 8.150 nan 0.000 0.444 24 I N -0.406 120.170 120.570 0.009 0.000 2.099 24 I HA -0.255 3.915 4.170 -0.000 0.000 0.239 24 I C 2.368 178.523 176.117 0.062 0.000 1.066 24 I CA 1.550 62.868 61.300 0.031 0.000 1.324 24 I CB -0.646 37.369 38.000 0.025 0.000 1.037 24 I HN 0.162 nan 8.210 nan 0.000 0.401 25 V N 1.114 121.067 119.914 0.064 0.000 2.332 25 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 25 V C 2.395 178.588 176.094 0.165 0.000 1.055 25 V CA 1.798 64.172 62.300 0.123 0.000 1.038 25 V CB -0.569 31.308 31.823 0.090 0.000 0.651 25 V HN 0.380 nan 8.190 nan 0.000 0.450 26 L N -0.606 120.659 121.223 0.070 0.000 2.141 26 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 26 L C 2.584 179.508 176.870 0.090 0.000 1.094 26 L CA 1.638 56.517 54.840 0.065 0.000 0.763 26 L CB -0.770 41.255 42.059 -0.057 0.000 0.908 26 L HN 0.342 nan 8.230 nan 0.000 0.437 27 T N 0.186 114.780 114.554 0.067 0.000 2.777 27 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 27 T C 1.944 176.708 174.700 0.106 0.000 1.040 27 T CA 1.092 63.232 62.100 0.066 0.000 1.141 27 T CB -0.174 68.725 68.868 0.053 0.000 0.868 27 T HN 0.156 nan 8.240 nan 0.000 0.444 28 L N -0.239 121.086 121.223 0.170 0.000 1.955 28 L HA -0.138 4.202 4.340 -0.000 0.000 0.213 28 L C 2.362 179.363 176.870 0.217 0.000 1.072 28 L CA 1.849 56.842 54.840 0.254 0.000 0.755 28 L CB -0.822 41.466 42.059 0.382 0.000 0.888 28 L HN 0.207 nan 8.230 nan 0.000 0.432 29 Y N 0.865 121.133 120.300 -0.054 0.000 2.096 29 Y HA -0.343 4.207 4.550 -0.000 0.000 0.278 29 Y C 2.422 178.197 175.900 -0.208 0.000 1.192 29 Y CA 1.675 59.355 58.100 -0.702 0.000 1.143 29 Y CB -0.441 37.583 38.460 -0.728 0.000 0.963 29 Y HN 0.038 nan 8.280 nan 0.000 0.505 30 I N -0.366 120.107 120.570 -0.161 0.000 2.127 30 I HA -0.384 3.786 4.170 -0.000 0.000 0.241 30 I C 2.455 178.522 176.117 -0.083 0.000 1.075 30 I CA 1.942 63.154 61.300 -0.147 0.000 1.334 30 I CB -0.528 37.463 38.000 -0.015 0.000 1.040 30 I HN 0.241 nan 8.210 nan 0.000 0.405 31 I N -0.265 120.309 120.570 0.006 0.000 2.151 31 I HA -0.396 3.774 4.170 -0.000 0.000 0.243 31 I C 2.645 178.802 176.117 0.067 0.000 1.080 31 I CA 1.828 63.159 61.300 0.051 0.000 1.339 31 I CB -0.635 37.422 38.000 0.095 0.000 1.039 31 I HN 0.252 nan 8.210 nan 0.000 0.409 32 Y N 1.282 121.545 120.300 -0.062 0.000 2.081 32 Y HA -0.330 4.220 4.550 -0.000 0.000 0.280 32 Y C 2.628 178.493 175.900 -0.057 0.000 1.163 32 Y CA 1.871 59.956 58.100 -0.025 0.000 1.135 32 Y CB -0.171 38.255 38.460 -0.056 0.000 0.970 32 Y HN 0.037 nan 8.280 nan 0.000 0.498 33 M N -1.227 118.248 119.600 -0.208 0.000 2.175 33 M HA -0.154 4.326 4.480 -0.000 0.000 0.264 33 M C 2.186 178.529 176.300 0.071 0.000 1.063 33 M CA 1.029 56.235 55.300 -0.156 0.000 1.119 33 M CB -1.220 31.265 32.600 -0.192 0.000 1.377 33 M HN 0.253 nan 8.290 nan 0.000 0.415 34 V N 0.294 120.244 119.914 0.059 0.000 2.270 34 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 34 V C 2.624 178.756 176.094 0.062 0.000 1.043 34 V CA 2.143 64.513 62.300 0.118 0.000 1.014 34 V CB -1.532 30.322 31.823 0.052 0.000 0.645 34 V HN 0.537 nan 8.190 nan 0.000 0.447 35 G N -0.905 107.891 108.800 -0.007 0.000 2.507 35 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.221 35 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.221 35 G C 1.541 176.368 174.900 -0.121 0.000 1.119 35 G CA 1.258 46.329 45.100 -0.048 0.000 0.751 35 G HN 0.524 nan 8.290 nan 0.000 0.574 36 F N 0.519 120.242 119.950 -0.379 0.000 2.098 36 F HA 0.147 4.674 4.527 -0.000 0.000 0.294 36 F C 2.226 177.766 175.800 -0.434 0.000 1.107 36 F CA 0.949 58.589 58.000 -0.599 0.000 1.234 36 F CB -0.214 38.085 39.000 -1.167 0.000 1.002 36 F HN 0.087 nan 8.300 nan 0.000 0.472 37 F N 0.831 120.662 119.950 -0.198 0.000 2.216 37 F HA -0.024 4.503 4.527 -0.000 0.000 0.300 37 F C 2.440 178.078 175.800 -0.269 0.000 1.085 37 F CA 1.117 58.968 58.000 -0.247 0.000 1.326 37 F CB -1.191 37.783 39.000 -0.044 0.000 1.027 37 F HN 0.082 nan 8.300 nan 0.000 0.497 38 A N -1.470 121.331 122.820 -0.032 0.000 2.278 38 A HA 0.147 4.467 4.320 -0.000 0.000 0.212 38 A C 1.189 178.692 177.584 -0.135 0.000 1.213 38 A CA 0.978 52.976 52.037 -0.065 0.000 0.840 38 A CB -0.718 18.262 19.000 -0.034 0.000 0.866 38 A HN 0.217 nan 8.150 nan 0.000 0.489 39 T N -1.304 113.102 114.554 -0.247 0.000 3.337 39 T HA 0.194 4.544 4.350 -0.000 0.000 0.299 39 T C 0.988 175.462 174.700 -0.377 0.000 0.998 39 T CA 0.510 62.451 62.100 -0.266 0.000 0.948 39 T CB 0.423 69.136 68.868 -0.259 0.000 1.170 39 T HN 0.295 nan 8.240 nan 0.000 0.508 40 S N 0.220 115.684 115.700 -0.394 0.000 2.748 40 S HA 0.519 4.989 4.470 -0.000 0.000 0.241 40 S C 1.794 176.271 174.600 -0.206 0.000 1.064 40 S CA 0.384 58.338 58.200 -0.410 0.000 0.892 40 S CB 0.195 63.069 63.200 -0.544 0.000 0.810 40 S HN 0.706 nan 8.310 nan 0.000 0.555 41 G N 1.929 110.643 108.800 -0.143 0.000 2.595 41 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.297 41 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.297 41 G C -0.469 174.388 174.900 -0.071 0.000 1.181 41 G CA 0.216 45.262 45.100 -0.090 0.000 0.963 41 G HN 0.478 nan 8.290 nan 0.000 0.541 42 E N 0.773 120.939 120.200 -0.057 0.000 2.152 42 E HA 0.521 4.871 4.350 -0.000 0.000 0.285 42 E C -0.116 176.467 176.600 -0.028 0.000 1.043 42 E CA -0.513 55.866 56.400 -0.036 0.000 0.839 42 E CB 1.375 31.063 29.700 -0.021 0.000 1.069 42 E HN 0.503 nan 8.360 nan 0.000 0.399 43 L N 4.244 125.456 121.223 -0.019 0.000 2.283 43 L HA 0.230 4.570 4.340 -0.000 0.000 0.287 43 L C -0.461 176.447 176.870 0.065 0.000 1.073 43 L CA 0.305 55.154 54.840 0.015 0.000 0.822 43 L CB 0.539 42.591 42.059 -0.013 0.000 1.186 43 L HN 0.413 nan 8.230 nan 0.000 0.436 44 T N 4.376 118.998 114.554 0.113 0.000 2.922 44 T HA 0.066 4.416 4.350 -0.000 0.000 0.285 44 T C 0.666 175.517 174.700 0.252 0.000 1.005 44 T CA -0.023 62.170 62.100 0.154 0.000 1.061 44 T CB 0.777 69.722 68.868 0.128 0.000 1.007 44 T HN 0.544 nan 8.240 nan 0.000 0.502 45 Y N 1.769 122.162 120.300 0.156 0.000 2.256 45 Y HA -0.168 4.382 4.550 -0.000 0.000 0.288 45 Y C 2.126 178.164 175.900 0.230 0.000 1.155 45 Y CA 1.599 59.826 58.100 0.212 0.000 1.203 45 Y CB -0.118 38.429 38.460 0.146 0.000 0.980 45 Y HN 0.594 nan 8.280 nan 0.000 0.530 46 E N -0.532 119.724 120.200 0.094 0.000 2.106 46 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 46 E C 2.461 179.093 176.600 0.053 0.000 0.984 46 E CA 1.366 57.773 56.400 0.011 0.000 0.806 46 E CB -0.785 28.965 29.700 0.083 0.000 0.750 46 E HN 0.445 nan 8.360 nan 0.000 0.458 47 V N 0.763 120.768 119.914 0.153 0.000 2.379 47 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 47 V C 2.099 178.435 176.094 0.404 0.000 1.044 47 V CA 1.333 63.776 62.300 0.238 0.000 1.036 47 V CB -0.588 31.367 31.823 0.220 0.000 0.664 47 V HN 0.372 nan 8.190 nan 0.000 0.453 48 W N 0.372 121.762 121.300 0.149 0.000 2.352 48 W HA -0.221 4.439 4.660 -0.000 0.000 0.322 48 W C 2.448 179.055 176.519 0.147 0.000 1.208 48 W CA 1.814 59.281 57.345 0.202 0.000 1.286 48 W CB -0.117 29.425 29.460 0.137 0.000 1.167 48 W HN 0.213 nan 8.180 nan 0.000 0.469 49 I N 1.160 121.667 120.570 -0.105 0.000 2.454 49 I HA -0.181 3.989 4.170 -0.000 0.000 0.254 49 I C 2.250 178.311 176.117 -0.093 0.000 1.156 49 I CA 1.935 63.084 61.300 -0.252 0.000 1.433 49 I CB -0.792 36.944 38.000 -0.439 0.000 1.082 49 I HN 0.039 nan 8.210 nan 0.000 0.432 50 G N 0.385 109.185 108.800 0.000 0.000 2.408 50 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.217 50 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.217 50 G C 1.458 176.401 174.900 0.071 0.000 1.150 50 G CA 0.461 45.587 45.100 0.044 0.000 0.776 50 G HN 0.457 nan 8.290 nan 0.000 0.542 51 F N 0.569 120.461 119.950 -0.097 0.000 2.234 51 F HA 0.209 4.736 4.527 -0.000 0.000 0.299 51 F C 1.787 177.320 175.800 -0.445 0.000 1.087 51 F CA 0.312 58.127 58.000 -0.308 0.000 1.340 51 F CB -0.090 38.525 39.000 -0.642 0.000 1.031 51 F HN 0.118 nan 8.300 nan 0.000 0.500 52 F N -0.271 119.337 119.950 -0.569 0.000 2.530 52 F HA 0.297 4.823 4.527 -0.000 0.000 0.292 52 F C 2.403 177.996 175.800 -0.346 0.000 1.109 52 F CA 0.734 58.375 58.000 -0.599 0.000 1.450 52 F CB -1.038 37.582 39.000 -0.634 0.000 1.114 52 F HN -0.037 nan 8.300 nan 0.000 0.560 53 A N -0.708 122.061 122.820 -0.085 0.000 2.225 53 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 53 A C 1.449 178.993 177.584 -0.068 0.000 1.164 53 A CA 0.878 52.882 52.037 -0.056 0.000 0.710 53 A CB -0.862 18.117 19.000 -0.034 0.000 0.780 53 A HN 0.175 nan 8.150 nan 0.000 0.473 54 S N -0.219 115.408 115.700 -0.122 0.000 2.455 54 S HA 0.439 4.909 4.470 -0.000 0.000 0.278 54 S C 1.420 175.981 174.600 -0.065 0.000 1.216 54 S CA 0.072 58.225 58.200 -0.077 0.000 1.055 54 S CB 0.746 63.906 63.200 -0.067 0.000 0.939 54 S HN 0.816 nan 8.310 nan 0.000 0.494 55 A N 5.923 128.734 122.820 -0.016 0.000 1.915 55 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 55 A C 1.741 179.304 177.584 -0.034 0.000 1.198 55 A CA 2.180 54.204 52.037 -0.022 0.000 0.647 55 A CB -1.236 17.767 19.000 0.005 0.000 0.825 55 A HN 0.983 nan 8.150 nan 0.000 0.456 56 F N 1.005 120.886 119.950 -0.115 0.000 2.069 56 F HA -0.186 4.341 4.527 0.000 0.000 0.298 56 F C 2.681 178.386 175.800 -0.158 0.000 1.113 56 F CA 2.499 60.423 58.000 -0.127 0.000 1.214 56 F CB -0.605 38.352 39.000 -0.071 0.000 0.978 56 F HN 0.241 nan 8.300 nan 0.000 0.474 57 T N 0.536 115.091 114.554 0.000 0.000 2.746 57 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 57 T C 1.913 176.423 174.700 -0.318 0.000 1.039 57 T CA 1.672 63.614 62.100 -0.262 0.000 1.142 57 T CB -0.289 68.043 68.868 -0.894 0.000 0.866 57 T HN 0.224 nan 8.240 nan 0.000 0.444 58 K N 0.645 120.881 120.400 -0.273 0.000 2.001 58 K HA -0.091 4.229 4.320 -0.000 0.000 0.214 58 K C 2.350 178.811 176.600 -0.232 0.000 1.050 58 K CA 1.342 57.501 56.287 -0.213 0.000 0.934 58 K CB -0.695 31.717 32.500 -0.146 0.000 0.718 58 K HN 0.151 nan 8.250 nan 0.000 0.443 59 V N 1.051 120.819 119.914 -0.243 0.000 2.469 59 V HA -0.233 3.887 4.120 -0.000 0.000 0.251 59 V C 2.070 177.998 176.094 -0.276 0.000 1.064 59 V CA 1.506 63.640 62.300 -0.277 0.000 1.066 59 V CB -0.548 31.090 31.823 -0.308 0.000 0.667 59 V HN 0.218 nan 8.190 nan 0.000 0.461 60 F N 1.356 121.005 119.950 -0.501 0.000 2.149 60 F HA -0.082 4.445 4.527 -0.000 0.000 0.294 60 F C 2.518 177.994 175.800 -0.539 0.000 1.095 60 F CA 1.809 59.511 58.000 -0.497 0.000 1.276 60 F CB -0.997 37.690 39.000 -0.522 0.000 1.023 60 F HN 0.116 nan 8.300 nan 0.000 0.480 61 T N 1.333 115.750 114.554 -0.228 0.000 2.720 61 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 61 T C 2.296 176.768 174.700 -0.380 0.000 1.037 61 T CA 1.603 63.466 62.100 -0.395 0.000 1.144 61 T CB -0.504 68.297 68.868 -0.111 0.000 0.864 61 T HN 0.178 nan 8.240 nan 0.000 0.444 62 L N 0.289 121.324 121.223 -0.313 0.000 2.217 62 L HA 0.034 4.374 4.340 -0.000 0.000 0.211 62 L C 2.357 179.123 176.870 -0.173 0.000 1.107 62 L CA 0.565 55.211 54.840 -0.325 0.000 0.783 62 L CB -0.425 41.311 42.059 -0.539 0.000 0.919 62 L HN 0.251 nan 8.230 nan 0.000 0.442 63 L N -0.050 121.082 121.223 -0.151 0.000 2.156 63 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 63 L C 2.512 179.370 176.870 -0.019 0.000 1.095 63 L CA 1.662 56.489 54.840 -0.022 0.000 0.770 63 L CB -0.451 41.584 42.059 -0.041 0.000 0.914 63 L HN 0.095 nan 8.230 nan 0.000 0.439 64 A N -0.245 122.433 122.820 -0.235 0.000 1.840 64 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 64 A C 2.215 179.711 177.584 -0.146 0.000 1.198 64 A CA 1.746 53.588 52.037 -0.325 0.000 0.608 64 A CB -0.969 17.459 19.000 -0.953 0.000 0.839 64 A HN 0.422 nan 8.150 nan 0.000 0.443 65 L N -1.812 119.331 121.223 -0.133 0.000 2.021 65 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 65 L C 2.524 179.458 176.870 0.106 0.000 1.074 65 L CA 2.001 56.846 54.840 0.008 0.000 0.760 65 L CB -0.556 41.520 42.059 0.029 0.000 0.889 65 L HN 0.522 nan 8.230 nan 0.000 0.433 66 F N 0.323 120.272 119.950 -0.000 0.000 2.171 66 F HA -0.207 4.320 4.527 -0.000 0.000 0.300 66 F C 2.589 178.423 175.800 0.056 0.000 1.090 66 F CA 1.664 59.698 58.000 0.055 0.000 1.293 66 F CB -0.285 38.739 39.000 0.041 0.000 1.013 66 F HN -0.049 nan 8.300 nan 0.000 0.486 67 S N 0.746 116.380 115.700 -0.110 0.000 2.383 67 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 67 S C 2.173 176.711 174.600 -0.104 0.000 1.026 67 S CA 1.386 59.487 58.200 -0.165 0.000 0.981 67 S CB -0.457 62.710 63.200 -0.055 0.000 0.818 67 S HN 0.408 nan 8.310 nan 0.000 0.472 68 I N 1.291 121.840 120.570 -0.034 0.000 2.226 68 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 68 I C 2.339 178.521 176.117 0.110 0.000 1.100 68 I CA 0.729 62.061 61.300 0.053 0.000 1.374 68 I CB -0.418 37.628 38.000 0.078 0.000 1.057 68 I HN 0.252 nan 8.210 nan 0.000 0.413 69 L N 1.389 122.652 121.223 0.067 0.000 1.956 69 L HA -0.247 4.093 4.340 -0.000 0.000 0.216 69 L C 2.384 179.340 176.870 0.144 0.000 1.073 69 L CA 2.042 56.958 54.840 0.128 0.000 0.762 69 L CB -0.671 41.437 42.059 0.082 0.000 0.889 69 L HN 0.120 nan 8.230 nan 0.000 0.433 70 I N -1.113 119.404 120.570 -0.089 0.000 2.118 70 I HA -0.383 3.787 4.170 -0.000 0.000 0.241 70 I C 2.573 178.681 176.117 -0.015 0.000 1.070 70 I CA 1.938 63.152 61.300 -0.144 0.000 1.327 70 I CB -0.561 37.255 38.000 -0.307 0.000 1.034 70 I HN 0.503 nan 8.210 nan 0.000 0.405 71 H N 0.705 119.739 119.070 -0.060 0.000 2.276 71 H HA -0.111 4.445 4.556 -0.000 0.000 0.301 71 H C 2.229 177.602 175.328 0.075 0.000 1.073 71 H CA 1.921 57.963 56.048 -0.011 0.000 1.311 71 H CB -0.040 29.711 29.762 -0.017 0.000 1.379 71 H HN 0.291 nan 8.280 nan 0.000 0.494 72 A N 0.692 123.687 122.820 0.292 0.000 2.019 72 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 72 A C 2.213 179.951 177.584 0.256 0.000 1.164 72 A CA 1.370 53.557 52.037 0.250 0.000 0.644 72 A CB -1.143 18.003 19.000 0.243 0.000 0.805 72 A HN 0.777 nan 8.150 nan 0.000 0.449 73 W N 0.945 122.271 121.300 0.043 0.000 2.380 73 W HA -0.150 4.510 4.660 -0.000 0.000 0.317 73 W C 1.869 178.429 176.519 0.070 0.000 1.196 73 W CA 1.685 59.054 57.345 0.040 0.000 1.307 73 W CB -0.922 28.533 29.460 -0.009 0.000 1.157 73 W HN 0.342 nan 8.180 nan 0.000 0.483 74 I N 0.890 121.623 120.570 0.272 0.000 2.208 74 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 74 I C 2.650 178.906 176.117 0.232 0.000 1.097 74 I CA 1.705 63.096 61.300 0.152 0.000 1.363 74 I CB -1.384 36.569 38.000 -0.079 0.000 1.051 74 I HN 0.040 nan 8.210 nan 0.000 0.413 75 G N 0.973 109.831 108.800 0.097 0.000 2.484 75 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.215 75 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.215 75 G C 1.606 176.567 174.900 0.100 0.000 1.219 75 G CA 0.522 45.655 45.100 0.054 0.000 0.791 75 G HN 0.101 nan 8.290 nan 0.000 0.550 76 M N -0.683 119.000 119.600 0.137 0.000 2.202 76 M HA -0.017 4.463 4.480 -0.000 0.000 0.262 76 M C 2.111 178.465 176.300 0.090 0.000 1.063 76 M CA 0.500 55.855 55.300 0.093 0.000 1.097 76 M CB -1.088 31.570 32.600 0.097 0.000 1.382 76 M HN 0.582 nan 8.290 nan 0.000 0.413 77 W N 1.743 123.080 121.300 0.062 0.000 2.354 77 W HA -0.229 4.431 4.660 -0.000 0.000 0.315 77 W C 2.356 178.877 176.519 0.003 0.000 1.206 77 W CA 1.827 59.212 57.345 0.067 0.000 1.290 77 W CB -0.583 28.978 29.460 0.168 0.000 1.152 77 W HN 0.301 nan 8.180 nan 0.000 0.489 78 Q N -0.337 119.419 119.800 -0.074 0.000 2.112 78 Q HA -0.254 4.086 4.340 -0.000 0.000 0.206 78 Q C 2.126 177.871 176.000 -0.426 0.000 0.987 78 Q CA 2.472 58.080 55.803 -0.324 0.000 0.858 78 Q CB -0.745 27.960 28.738 -0.056 0.000 0.905 78 Q HN 0.236 nan 8.270 nan 0.000 0.420 79 V N 0.943 120.669 119.914 -0.313 0.000 2.261 79 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 79 V C 2.166 177.963 176.094 -0.496 0.000 1.047 79 V CA 1.635 63.682 62.300 -0.421 0.000 1.015 79 V CB -0.494 31.192 31.823 -0.227 0.000 0.642 79 V HN 0.375 nan 8.190 nan 0.000 0.446 80 L N -0.182 120.838 121.223 -0.338 0.000 2.127 80 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 80 L C 2.476 179.143 176.870 -0.338 0.000 1.089 80 L CA 1.813 56.495 54.840 -0.263 0.000 0.757 80 L CB -0.920 41.026 42.059 -0.188 0.000 0.899 80 L HN 0.389 nan 8.230 nan 0.000 0.434 81 T N -1.614 112.612 114.554 -0.547 0.000 2.995 81 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 81 T C 1.296 175.791 174.700 -0.341 0.000 1.091 81 T CA 1.002 62.786 62.100 -0.526 0.000 1.128 81 T CB -0.081 68.281 68.868 -0.844 0.000 0.891 81 T HN 0.268 nan 8.240 nan 0.000 0.492 82 D N -0.226 119.930 120.400 -0.407 0.000 2.201 82 D HA 0.060 4.700 4.640 -0.000 0.000 0.209 82 D C 1.381 177.674 176.300 -0.013 0.000 0.961 82 D CA 0.856 54.668 54.000 -0.314 0.000 0.861 82 D CB 0.078 40.510 40.800 -0.613 0.000 0.997 82 D HN 0.383 nan 8.370 nan 0.000 0.486 83 Y N -0.060 120.188 120.300 -0.088 0.000 2.500 83 Y HA 0.239 4.789 4.550 -0.000 0.000 0.284 83 Y C 1.038 176.905 175.900 -0.054 0.000 1.118 83 Y CA -0.397 57.667 58.100 -0.060 0.000 1.241 83 Y CB -0.338 38.092 38.460 -0.049 0.000 1.171 83 Y HN -0.306 nan 8.280 nan 0.000 0.540 84 V N 3.382 123.342 119.914 0.077 0.000 2.313 84 V HA 0.128 4.248 4.120 -0.000 0.000 0.252 84 V C 0.972 177.068 176.094 0.004 0.000 1.112 84 V CA -0.439 61.880 62.300 0.032 0.000 0.984 84 V CB 0.497 32.325 31.823 0.008 0.000 1.157 84 V HN 0.139 nan 8.190 nan 0.000 0.493 85 K N 3.471 123.881 120.400 0.015 0.000 2.167 85 K HA 0.094 4.414 4.320 -0.000 0.000 0.203 85 K C -1.212 175.392 176.600 0.008 0.000 1.052 85 K CA 0.270 56.560 56.287 0.007 0.000 0.956 85 K CB -0.851 31.656 32.500 0.012 0.000 0.735 85 K HN 0.495 nan 8.250 nan 0.000 0.451 86 P HA 0.033 nan 4.420 nan 0.000 0.275 86 P C 0.777 178.085 177.300 0.012 0.000 1.276 86 P CA -0.097 63.009 63.100 0.011 0.000 0.782 86 P CB 0.587 32.292 31.700 0.009 0.000 0.851 87 L N 5.134 126.367 121.223 0.017 0.000 1.965 87 L HA -0.349 3.991 4.340 -0.000 0.000 0.226 87 L C 2.223 179.107 176.870 0.022 0.000 1.083 87 L CA 2.760 57.614 54.840 0.024 0.000 0.790 87 L CB -1.323 40.752 42.059 0.027 0.000 0.898 87 L HN 0.435 nan 8.230 nan 0.000 0.439 88 A N -1.019 121.811 122.820 0.018 0.000 1.915 88 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 88 A C 2.285 179.876 177.584 0.011 0.000 1.198 88 A CA 2.524 54.569 52.037 0.014 0.000 0.647 88 A CB -1.266 17.741 19.000 0.011 0.000 0.825 88 A HN 0.580 nan 8.150 nan 0.000 0.456 89 L N -0.617 120.612 121.223 0.010 0.000 2.017 89 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 89 L C 2.505 179.379 176.870 0.007 0.000 1.073 89 L CA 2.493 57.337 54.840 0.007 0.000 0.745 89 L CB -0.583 41.480 42.059 0.007 0.000 0.894 89 L HN 0.450 nan 8.230 nan 0.000 0.432 90 R N -0.797 119.709 120.500 0.010 0.000 2.091 90 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 90 R C 2.288 178.602 176.300 0.022 0.000 1.136 90 R CA 1.830 57.936 56.100 0.010 0.000 0.959 90 R CB -0.327 29.977 30.300 0.006 0.000 0.856 90 R HN 0.437 nan 8.270 nan 0.000 0.437 91 L N 0.239 121.479 121.223 0.029 0.000 2.046 91 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 91 L C 2.767 179.641 176.870 0.007 0.000 1.077 91 L CA 1.312 56.171 54.840 0.032 0.000 0.747 91 L CB -0.517 41.563 42.059 0.034 0.000 0.896 91 L HN 0.394 nan 8.230 nan 0.000 0.432 92 M N 0.268 119.868 119.600 0.000 0.000 2.073 92 M HA -0.263 4.217 4.480 -0.000 0.000 0.258 92 M C 2.325 178.611 176.300 -0.023 0.000 1.070 92 M CA 2.018 57.311 55.300 -0.012 0.000 1.103 92 M CB -0.170 32.425 32.600 -0.009 0.000 1.321 92 M HN 0.202 nan 8.290 nan 0.000 0.405 93 L N 0.083 121.297 121.223 -0.016 0.000 1.989 93 L HA -0.276 4.064 4.340 -0.000 0.000 0.211 93 L C 2.592 179.437 176.870 -0.042 0.000 1.071 93 L CA 1.768 56.594 54.840 -0.023 0.000 0.749 93 L CB -1.045 41.008 42.059 -0.010 0.000 0.890 93 L HN 0.427 nan 8.230 nan 0.000 0.431 94 Q N -0.329 119.455 119.800 -0.027 0.000 2.112 94 Q HA -0.274 4.066 4.340 -0.000 0.000 0.206 94 Q C 2.250 178.166 176.000 -0.141 0.000 0.987 94 Q CA 1.706 57.475 55.803 -0.057 0.000 0.858 94 Q CB -0.372 28.381 28.738 0.025 0.000 0.905 94 Q HN 0.334 nan 8.270 nan 0.000 0.420 95 L N 0.222 121.385 121.223 -0.099 0.000 2.017 95 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 95 L C 2.109 178.901 176.870 -0.130 0.000 1.073 95 L CA 1.490 56.260 54.840 -0.117 0.000 0.745 95 L CB -0.467 41.551 42.059 -0.068 0.000 0.894 95 L HN 0.017 nan 8.230 nan 0.000 0.432 96 V N -0.200 119.654 119.914 -0.100 0.000 2.261 96 V HA -0.330 3.790 4.120 -0.000 0.000 0.246 96 V C 2.511 178.521 176.094 -0.140 0.000 1.047 96 V CA 2.308 64.548 62.300 -0.100 0.000 1.015 96 V CB -0.650 31.132 31.823 -0.068 0.000 0.642 96 V HN 0.426 nan 8.190 nan 0.000 0.446 97 I N -0.031 120.454 120.570 -0.141 0.000 2.127 97 I HA -0.242 3.928 4.170 -0.000 0.000 0.241 97 I C 2.384 178.349 176.117 -0.253 0.000 1.075 97 I CA 1.591 62.792 61.300 -0.165 0.000 1.334 97 I CB -0.353 37.573 38.000 -0.122 0.000 1.040 97 I HN 0.155 nan 8.210 nan 0.000 0.405 98 V N 0.140 119.840 119.914 -0.357 0.000 2.407 98 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 98 V C 2.361 178.268 176.094 -0.311 0.000 1.055 98 V CA 1.333 63.336 62.300 -0.494 0.000 1.049 98 V CB -0.400 30.942 31.823 -0.801 0.000 0.662 98 V HN 0.251 nan 8.190 nan 0.000 0.455 99 V N 0.446 120.215 119.914 -0.240 0.000 2.343 99 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 99 V C 2.745 178.716 176.094 -0.204 0.000 1.051 99 V CA 1.957 64.154 62.300 -0.172 0.000 1.036 99 V CB -1.169 30.575 31.823 -0.132 0.000 0.654 99 V HN 0.553 nan 8.190 nan 0.000 0.451 100 A N -0.042 122.613 122.820 -0.276 0.000 1.883 100 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 100 A C 2.236 179.400 177.584 -0.701 0.000 1.186 100 A CA 2.042 53.801 52.037 -0.464 0.000 0.624 100 A CB -0.629 18.100 19.000 -0.452 0.000 0.822 100 A HN 0.493 nan 8.150 nan 0.000 0.444 101 L N -0.563 120.390 121.223 -0.449 0.000 2.046 101 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 101 L C 2.548 179.408 176.870 -0.017 0.000 1.077 101 L CA 1.248 55.970 54.840 -0.197 0.000 0.747 101 L CB -0.619 41.433 42.059 -0.011 0.000 0.896 101 L HN 0.265 nan 8.230 nan 0.000 0.432 102 V N -0.734 119.161 119.914 -0.033 0.000 2.407 102 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 102 V C 2.392 178.539 176.094 0.088 0.000 1.055 102 V CA 1.367 63.707 62.300 0.067 0.000 1.049 102 V CB -0.175 31.669 31.823 0.034 0.000 0.662 102 V HN 0.213 nan 8.190 nan 0.000 0.455 103 V N -1.198 118.716 119.914 0.001 0.000 2.515 103 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 103 V C 2.262 178.493 176.094 0.228 0.000 1.058 103 V CA 1.632 63.969 62.300 0.061 0.000 1.064 103 V CB -0.777 31.027 31.823 -0.033 0.000 0.675 103 V HN 0.468 nan 8.190 nan 0.000 0.461 104 Y N 0.368 120.745 120.300 0.127 0.000 2.097 104 Y HA -0.207 4.343 4.550 0.000 0.000 0.282 104 Y C 2.578 178.587 175.900 0.181 0.000 1.152 104 Y CA 1.252 59.447 58.100 0.158 0.000 1.136 104 Y CB -1.289 37.242 38.460 0.120 0.000 0.975 104 Y HN 0.084 nan 8.280 nan 0.000 0.498 105 V N 0.109 120.242 119.914 0.366 0.000 2.343 105 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 105 V C 2.360 178.684 176.094 0.382 0.000 1.051 105 V CA 1.785 64.286 62.300 0.334 0.000 1.036 105 V CB -0.764 31.289 31.823 0.383 0.000 0.654 105 V HN 0.322 nan 8.190 nan 0.000 0.451 106 I N -1.125 119.631 120.570 0.309 0.000 2.252 106 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 106 I C 2.450 178.698 176.117 0.218 0.000 1.102 106 I CA 1.764 63.214 61.300 0.250 0.000 1.385 106 I CB -0.432 37.663 38.000 0.158 0.000 1.064 106 I HN 0.345 nan 8.210 nan 0.000 0.414 107 Y N 1.942 122.295 120.300 0.089 0.000 2.242 107 Y HA -0.112 4.438 4.550 -0.000 0.000 0.291 107 Y C 2.324 178.198 175.900 -0.044 0.000 1.137 107 Y CA 1.107 59.215 58.100 0.013 0.000 1.181 107 Y CB -0.903 37.593 38.460 0.061 0.000 0.989 107 Y HN 0.072 nan 8.280 nan 0.000 0.527 108 G N -0.484 108.278 108.800 -0.063 0.000 2.446 108 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 108 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 108 G C 1.630 176.348 174.900 -0.303 0.000 1.168 108 G CA 1.050 46.024 45.100 -0.209 0.000 0.771 108 G HN 0.426 nan 8.290 nan 0.000 0.551 109 F N 0.510 120.290 119.950 -0.283 0.000 2.069 109 F HA -0.107 4.420 4.527 0.000 0.000 0.298 109 F C 2.973 178.164 175.800 -1.016 0.000 1.113 109 F CA 1.211 58.984 58.000 -0.379 0.000 1.214 109 F CB -0.636 38.267 39.000 -0.162 0.000 0.978 109 F HN -0.029 nan 8.300 nan 0.000 0.474 110 V N -0.523 118.810 119.914 -0.967 0.000 2.324 110 V HA -0.312 3.808 4.120 -0.000 0.000 0.250 110 V C 2.243 177.713 176.094 -1.039 0.000 1.060 110 V CA 1.701 63.165 62.300 -1.393 0.000 1.042 110 V CB -0.804 30.704 31.823 -0.524 0.000 0.650 110 V HN 0.187 nan 8.190 nan 0.000 0.450 111 V N -0.816 118.640 119.914 -0.763 0.000 2.307 111 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 111 V C 2.377 178.221 176.094 -0.417 0.000 1.045 111 V CA 1.837 63.789 62.300 -0.581 0.000 1.024 111 V CB -0.291 31.130 31.823 -0.671 0.000 0.651 111 V HN 0.386 nan 8.190 nan 0.000 0.449 112 V N 0.260 119.941 119.914 -0.388 0.000 2.261 112 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 112 V C 2.274 178.330 176.094 -0.064 0.000 1.047 112 V CA 2.566 64.744 62.300 -0.202 0.000 1.015 112 V CB -0.776 30.932 31.823 -0.192 0.000 0.642 112 V HN 0.958 nan 8.190 nan 0.000 0.446 113 W N 1.393 122.681 121.300 -0.020 0.000 2.465 113 W HA 0.138 4.798 4.660 -0.000 0.000 0.268 113 W C 1.882 178.398 176.519 -0.006 0.000 1.242 113 W CA 0.554 57.900 57.345 0.001 0.000 1.248 113 W CB -1.485 28.000 29.460 0.041 0.000 1.118 113 W HN 0.148 nan 8.180 nan 0.000 0.587 114 G N 0.941 109.815 108.800 0.124 0.000 2.848 114 G HA2 0.207 4.167 3.960 -0.000 0.000 0.208 114 G HA3 0.207 4.167 3.960 -0.000 0.000 0.208 114 G C 0.141 175.078 174.900 0.061 0.000 1.152 114 G CA 0.467 45.652 45.100 0.142 0.000 0.789 114 G HN 0.143 nan 8.290 nan 0.000 0.531 115 V N 0.000 119.927 119.914 0.022 0.000 2.409 115 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 115 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 115 V CB 0.000 31.770 31.823 -0.089 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556