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 2z13_1_A DATA FIRST_RESID 6 DATA SEQUENCE SGWVAFDKQV LSFDAYLEEE VLDKSQTNYR IRYYKIYFYP EDDTIQVNEP DATA SEQUENCE EXXXXXLLQG TSIRRHRITL PPPDEDQFYT VYHFNVGTEV VFYGRTFKIY DATA SEQUENCE DCDAFTRNFL RKMGVKVNPP VQ 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.515 174.600 -0.141 0.000 1.055 6 S CA 0.000 58.247 58.200 0.079 0.000 1.107 6 S CB 0.000 63.232 63.200 0.054 0.000 0.593 7 G N -0.195 108.543 108.800 -0.104 0.000 2.205 7 G HA2 -0.147 3.328 3.960 -0.808 0.000 0.180 7 G HA3 -0.147 3.328 3.960 -0.808 0.000 0.180 7 G C -0.237 174.524 174.900 -0.232 0.000 1.004 7 G CA -0.310 44.674 45.100 -0.194 0.000 0.670 7 G HN 0.919 nan 8.290 nan 0.000 0.496 8 W N 0.749 122.017 121.300 -0.053 0.000 2.223 8 W HA 0.465 5.116 4.660 -0.016 0.000 0.334 8 W C 0.804 177.250 176.519 -0.120 0.000 1.334 8 W CA -0.407 56.896 57.345 -0.069 0.000 1.246 8 W CB 0.671 30.096 29.460 -0.057 0.000 1.184 8 W HN 0.080 nan 8.180 nan 0.000 0.563 9 V N 4.105 124.058 119.914 0.066 0.000 2.455 9 V HA 0.589 4.225 4.120 -0.808 0.000 0.273 9 V C 0.411 176.360 176.094 -0.242 0.000 1.045 9 V CA -0.540 61.669 62.300 -0.153 0.000 0.976 9 V CB -0.027 31.720 31.823 -0.126 0.000 0.993 9 V HN 0.630 nan 8.190 nan 0.000 0.475 10 A N 5.189 127.719 122.820 -0.484 0.000 2.513 10 A HA 0.786 4.622 4.320 -0.808 0.000 0.296 10 A C -1.066 176.181 177.584 -0.562 0.000 1.052 10 A CA -0.486 51.317 52.037 -0.389 0.000 0.714 10 A CB 1.075 20.003 19.000 -0.120 0.000 1.279 10 A HN 0.638 nan 8.150 nan 0.000 0.397 11 F N 2.300 122.285 119.950 0.058 0.000 2.438 11 F HA 0.226 4.287 4.527 -0.778 0.000 0.315 11 F C 0.640 176.483 175.800 0.070 0.000 1.258 11 F CA -0.559 57.467 58.000 0.044 0.000 1.180 11 F CB 1.125 40.135 39.000 0.016 0.000 1.412 11 F HN 0.648 nan 8.300 nan 0.000 0.544 12 D N -0.617 119.880 120.400 0.161 0.000 2.368 12 D HA 0.024 4.179 4.640 -0.808 0.000 0.218 12 D C 0.477 176.883 176.300 0.176 0.000 1.112 12 D CA 0.019 54.123 54.000 0.173 0.000 0.834 12 D CB 0.080 40.953 40.800 0.122 0.000 0.953 12 D HN 0.339 nan 8.370 nan 0.000 0.505 13 K N 0.490 120.974 120.400 0.141 0.000 2.972 13 K HA 0.157 3.993 4.320 -0.808 0.000 0.209 13 K C -0.065 176.547 176.600 0.019 0.000 1.128 13 K CA -0.366 55.969 56.287 0.080 0.000 1.024 13 K CB 1.130 33.684 32.500 0.090 0.000 0.754 13 K HN 0.065 nan 8.250 nan 0.000 0.454 14 Q N 0.946 120.756 119.800 0.017 0.000 2.421 14 Q HA 0.102 3.958 4.340 -0.808 0.000 0.255 14 Q C 0.205 176.062 176.000 -0.238 0.000 1.013 14 Q CA -0.148 55.594 55.803 -0.102 0.000 0.895 14 Q CB 1.406 30.029 28.738 -0.192 0.000 1.271 14 Q HN 0.032 nan 8.270 nan 0.000 0.460 15 V N 2.564 122.243 119.914 -0.392 0.000 2.872 15 V HA -0.044 3.591 4.120 -0.808 0.000 0.307 15 V C -0.419 175.361 176.094 -0.523 0.000 1.072 15 V CA 0.174 62.097 62.300 -0.628 0.000 1.148 15 V CB 0.413 31.579 31.823 -1.096 0.000 0.954 15 V HN 0.452 nan 8.190 nan 0.000 0.490 16 L N 5.946 126.903 121.223 -0.442 0.000 2.309 16 L HA 0.551 4.406 4.340 -0.808 0.000 0.282 16 L C 0.110 176.727 176.870 -0.421 0.000 1.036 16 L CA 0.484 55.110 54.840 -0.356 0.000 0.806 16 L CB 1.888 43.822 42.059 -0.209 0.000 1.220 16 L HN 0.808 nan 8.230 nan 0.000 0.429 17 S N 1.610 117.010 115.700 -0.499 0.000 2.502 17 S HA 0.813 4.798 4.470 -0.808 0.000 0.304 17 S C -0.876 173.438 174.600 -0.477 0.000 1.097 17 S CA -0.663 57.380 58.200 -0.260 0.000 1.045 17 S CB 0.837 63.993 63.200 -0.074 0.000 1.019 17 S HN 0.214 nan 8.310 nan 0.000 0.481 18 F N 0.898 120.893 119.950 0.076 0.000 2.520 18 F HA 0.422 4.464 4.527 -0.808 0.000 0.322 18 F C 0.038 175.854 175.800 0.027 0.000 1.103 18 F CA -0.846 57.184 58.000 0.049 0.000 0.926 18 F CB 1.652 40.713 39.000 0.102 0.000 1.154 18 F HN 0.496 nan 8.300 nan 0.000 0.453 19 D N 2.626 123.051 120.400 0.042 0.000 2.249 19 D HA 0.583 4.738 4.640 -0.808 0.000 0.246 19 D C -0.471 175.715 176.300 -0.191 0.000 1.114 19 D CA 0.144 54.056 54.000 -0.147 0.000 0.854 19 D CB 1.875 42.376 40.800 -0.499 0.000 1.132 19 D HN 0.635 nan 8.370 nan 0.000 0.461 20 A N 2.309 125.284 122.820 0.259 0.000 2.527 20 A HA 0.730 4.566 4.320 -0.808 0.000 0.293 20 A C -1.560 176.506 177.584 0.805 0.000 1.117 20 A CA -0.847 51.501 52.037 0.518 0.000 0.723 20 A CB 1.567 20.801 19.000 0.390 0.000 1.313 20 A HN 0.560 nan 8.150 nan 0.000 0.411 21 Y N -0.912 119.702 120.300 0.523 0.000 2.581 21 Y HA 0.845 4.910 4.550 -0.808 0.000 0.345 21 Y C -1.216 174.750 175.900 0.110 0.000 1.036 21 Y CA -1.362 56.887 58.100 0.248 0.000 1.042 21 Y CB 1.600 40.033 38.460 -0.045 0.000 1.289 21 Y HN 0.929 nan 8.280 nan 0.000 0.471 22 L N 1.455 122.720 121.223 0.070 0.000 2.466 22 L HA 0.682 4.538 4.340 -0.808 0.000 0.258 22 L C -1.837 175.042 176.870 0.015 0.000 0.973 22 L CA -0.707 54.043 54.840 -0.149 0.000 0.826 22 L CB 2.800 44.632 42.059 -0.379 0.000 1.372 22 L HN 0.874 nan 8.230 nan 0.000 0.409 23 E N 2.454 122.646 120.200 -0.013 0.000 2.133 23 E HA 0.242 4.107 4.350 -0.808 0.000 0.274 23 E C -1.258 175.374 176.600 0.054 0.000 0.930 23 E CA -0.342 56.109 56.400 0.085 0.000 0.770 23 E CB 1.756 31.503 29.700 0.077 0.000 1.104 23 E HN 0.471 nan 8.360 nan 0.000 0.403 24 E N 3.433 123.689 120.200 0.094 0.000 1.996 24 E HA 0.035 3.901 4.350 -0.808 0.000 0.280 24 E C -0.872 175.790 176.600 0.104 0.000 1.092 24 E CA -0.191 56.250 56.400 0.068 0.000 0.862 24 E CB 0.412 30.151 29.700 0.065 0.000 1.066 24 E HN 0.384 nan 8.360 nan 0.000 0.396 25 E N 3.543 123.790 120.200 0.078 0.000 2.055 25 E HA 0.212 4.077 4.350 -0.808 0.000 0.274 25 E C -1.021 175.615 176.600 0.061 0.000 0.949 25 E CA -0.632 55.825 56.400 0.095 0.000 0.775 25 E CB 1.753 31.486 29.700 0.055 0.000 1.097 25 E HN 0.236 nan 8.360 nan 0.000 0.404 26 V N 4.980 124.932 119.914 0.064 0.000 2.364 26 V HA 0.144 3.780 4.120 -0.808 0.000 0.272 26 V C 0.107 176.225 176.094 0.039 0.000 1.036 26 V CA -0.607 61.718 62.300 0.042 0.000 0.880 26 V CB 0.965 32.808 31.823 0.033 0.000 0.991 26 V HN 0.649 nan 8.190 nan 0.000 0.460 27 L N 4.867 126.107 121.223 0.029 0.000 2.315 27 L HA 0.388 4.244 4.340 -0.808 0.000 0.283 27 L C -0.077 176.805 176.870 0.021 0.000 1.089 27 L CA 0.096 54.951 54.840 0.025 0.000 0.833 27 L CB 0.553 42.623 42.059 0.019 0.000 1.170 27 L HN 0.625 nan 8.230 nan 0.000 0.442 28 D N 5.529 125.942 120.400 0.021 0.000 2.477 28 D HA 0.186 4.341 4.640 -0.808 0.000 0.239 28 D C 0.318 176.627 176.300 0.014 0.000 1.102 28 D CA -0.228 53.782 54.000 0.016 0.000 0.901 28 D CB 0.927 41.736 40.800 0.016 0.000 1.026 28 D HN 0.565 nan 8.370 nan 0.000 0.515 29 K N 0.515 120.922 120.400 0.012 0.000 9.746 29 K HA -0.281 3.554 4.320 -0.808 0.000 0.453 29 K C 1.206 177.813 176.600 0.011 0.000 0.567 29 K CA 2.387 58.681 56.287 0.010 0.000 1.620 29 K CB -1.535 30.971 32.500 0.009 0.000 0.787 29 K HN 0.417 nan 8.250 nan 0.000 1.126 30 S N -0.215 115.492 115.700 0.011 0.000 2.687 30 S HA 0.215 4.200 4.470 -0.808 0.000 0.247 30 S C 0.284 174.892 174.600 0.014 0.000 1.050 30 S CA 0.010 58.216 58.200 0.011 0.000 1.063 30 S CB 0.681 63.887 63.200 0.009 0.000 1.039 30 S HN 0.369 nan 8.310 nan 0.000 0.580 31 Q N 1.355 121.166 119.800 0.018 0.000 2.241 31 Q HA 0.495 4.350 4.340 -0.808 0.000 0.254 31 Q C -1.322 174.697 176.000 0.032 0.000 0.917 31 Q CA -0.157 55.661 55.803 0.024 0.000 0.919 31 Q CB 1.304 30.056 28.738 0.023 0.000 1.237 31 Q HN 0.242 nan 8.270 nan 0.000 0.434 32 T N 4.039 118.619 114.554 0.043 0.000 2.770 32 T HA 0.402 4.267 4.350 -0.808 0.000 0.283 32 T C -0.934 173.827 174.700 0.101 0.000 0.988 32 T CA -0.634 61.501 62.100 0.060 0.000 0.957 32 T CB 0.663 69.561 68.868 0.050 0.000 0.930 32 T HN 0.572 nan 8.240 nan 0.000 0.443 33 N N 1.982 120.741 118.700 0.099 0.000 2.443 33 N HA 0.741 4.997 4.740 -0.808 0.000 0.293 33 N C -1.026 174.585 175.510 0.168 0.000 1.159 33 N CA -0.745 52.370 53.050 0.108 0.000 0.904 33 N CB 1.262 39.765 38.487 0.027 0.000 1.214 33 N HN 0.771 nan 8.380 nan 0.000 0.513 34 Y N -2.211 118.091 120.300 0.003 0.000 2.670 34 Y HA 0.682 4.747 4.550 -0.808 0.000 0.334 34 Y C -1.378 174.525 175.900 0.005 0.000 1.185 34 Y CA -1.373 56.728 58.100 0.003 0.000 1.053 34 Y CB 1.299 39.760 38.460 0.002 0.000 1.298 34 Y HN 0.586 nan 8.280 nan 0.000 0.459 35 R N 1.734 122.177 120.500 -0.096 0.000 2.739 35 R HA 0.752 4.608 4.340 -0.808 0.000 0.271 35 R C -2.060 174.291 176.300 0.085 0.000 1.010 35 R CA -0.954 55.052 56.100 -0.156 0.000 0.897 35 R CB 2.178 32.421 30.300 -0.094 0.000 1.236 35 R HN 0.805 nan 8.270 nan 0.000 0.466 36 I N 1.878 122.478 120.570 0.050 0.000 2.359 36 I HA 0.455 4.140 4.170 -0.808 0.000 0.294 36 I C -0.013 176.022 176.117 -0.136 0.000 0.987 36 I CA -1.001 60.292 61.300 -0.010 0.000 1.225 36 I CB 1.676 39.624 38.000 -0.086 0.000 1.366 36 I HN 0.435 nan 8.210 nan 0.000 0.466 37 R N 5.316 125.719 120.500 -0.162 0.000 2.562 37 R HA 0.551 4.406 4.340 -0.808 0.000 0.298 37 R C -1.652 174.495 176.300 -0.254 0.000 0.961 37 R CA -0.854 55.163 56.100 -0.139 0.000 0.881 37 R CB 1.942 32.264 30.300 0.036 0.000 1.159 37 R HN 0.402 nan 8.270 nan 0.000 0.450 38 Y N 1.837 122.112 120.300 -0.042 0.000 2.360 38 Y HA 0.410 4.475 4.550 -0.808 0.000 0.337 38 Y C -0.424 175.415 175.900 -0.101 0.000 1.039 38 Y CA -0.582 57.590 58.100 0.119 0.000 1.109 38 Y CB 1.149 39.698 38.460 0.149 0.000 1.201 38 Y HN 0.428 nan 8.280 nan 0.000 0.458 39 Y N 0.453 121.004 120.300 0.419 0.000 2.605 39 Y HA 0.508 4.573 4.550 -0.808 0.000 0.343 39 Y C -0.506 175.531 175.900 0.227 0.000 1.036 39 Y CA -1.664 56.615 58.100 0.299 0.000 1.065 39 Y CB 2.073 40.740 38.460 0.345 0.000 1.288 39 Y HN 0.369 nan 8.280 nan 0.000 0.481 40 K N 2.127 122.693 120.400 0.278 0.000 2.358 40 K HA 0.647 4.483 4.320 -0.808 0.000 0.260 40 K C -1.710 174.937 176.600 0.079 0.000 0.956 40 K CA -0.258 56.112 56.287 0.139 0.000 0.834 40 K CB 0.694 33.194 32.500 0.000 0.000 1.102 40 K HN 0.673 nan 8.250 nan 0.000 0.431 41 I N 5.132 125.813 120.570 0.185 0.000 2.321 41 I HA 0.238 3.923 4.170 -0.808 0.000 0.291 41 I C -0.808 175.497 176.117 0.314 0.000 0.998 41 I CA -0.998 60.413 61.300 0.185 0.000 1.227 41 I CB 0.711 38.864 38.000 0.256 0.000 1.368 41 I HN 0.508 nan 8.210 nan 0.000 0.466 42 Y N 5.954 126.243 120.300 -0.019 0.000 2.330 42 Y HA 0.390 4.457 4.550 -0.805 0.000 0.336 42 Y C -0.492 175.256 175.900 -0.253 0.000 1.036 42 Y CA -1.453 56.532 58.100 -0.191 0.000 1.125 42 Y CB 1.448 39.723 38.460 -0.309 0.000 1.194 42 Y HN 0.348 nan 8.280 nan 0.000 0.469 43 F N 4.343 124.105 119.950 -0.314 0.000 2.467 43 F HA 0.485 4.526 4.527 -0.810 0.000 0.336 43 F C -1.630 173.934 175.800 -0.394 0.000 1.123 43 F CA -1.191 56.614 58.000 -0.324 0.000 0.964 43 F CB 0.704 39.461 39.000 -0.405 0.000 1.136 43 F HN 0.306 nan 8.300 nan 0.000 0.447 44 Y N 7.664 127.554 120.300 -0.683 0.000 2.434 44 Y HA 0.328 4.392 4.550 -0.811 0.000 0.341 44 Y C -1.848 173.826 175.900 -0.377 0.000 0.965 44 Y CA -2.229 55.624 58.100 -0.410 0.000 1.205 44 Y CB 0.782 39.048 38.460 -0.323 0.000 1.121 44 Y HN 0.497 nan 8.280 nan 0.000 0.507 45 P HA -0.210 nan 4.420 nan 0.000 0.218 45 P C 1.463 178.827 177.300 0.108 0.000 1.148 45 P CA 1.345 64.537 63.100 0.153 0.000 0.822 45 P CB 0.477 32.236 31.700 0.098 0.000 0.784 46 E N 0.736 120.973 120.200 0.062 0.000 2.085 46 E HA -0.210 3.655 4.350 -0.808 0.000 0.194 46 E C 0.771 177.380 176.600 0.016 0.000 0.994 46 E CA 2.030 58.458 56.400 0.047 0.000 0.801 46 E CB -0.534 29.187 29.700 0.035 0.000 0.743 46 E HN 0.286 nan 8.360 nan 0.000 0.453 47 D N -2.409 117.969 120.400 -0.037 0.000 2.539 47 D HA 0.107 4.262 4.640 -0.808 0.000 0.232 47 D C -0.413 175.810 176.300 -0.128 0.000 1.256 47 D CA 0.219 54.175 54.000 -0.074 0.000 0.810 47 D CB -0.103 40.630 40.800 -0.113 0.000 1.090 47 D HN 0.024 nan 8.370 nan 0.000 0.519 48 D N 0.288 120.583 120.400 -0.175 0.000 2.945 48 D HA -0.145 4.011 4.640 -0.808 0.000 0.225 48 D C -0.363 175.647 176.300 -0.483 0.000 1.158 48 D CA 1.514 55.341 54.000 -0.288 0.000 0.805 48 D CB -1.636 39.208 40.800 0.074 0.000 1.098 48 D HN 0.568 nan 8.370 nan 0.000 0.426 49 T N -2.177 112.089 114.554 -0.480 0.000 2.918 49 T HA 0.728 4.593 4.350 -0.808 0.000 0.283 49 T C 0.625 175.115 174.700 -0.350 0.000 1.001 49 T CA -0.796 61.082 62.100 -0.369 0.000 1.041 49 T CB 2.019 70.707 68.868 -0.300 0.000 1.028 49 T HN 0.162 nan 8.240 nan 0.000 0.511 50 I N 0.730 121.147 120.570 -0.255 0.000 2.689 50 I HA 0.521 4.206 4.170 -0.808 0.000 0.299 50 I C -0.404 175.662 176.117 -0.084 0.000 1.059 50 I CA -0.914 60.280 61.300 -0.177 0.000 1.055 50 I CB 2.470 40.288 38.000 -0.303 0.000 1.243 50 I HN 0.683 nan 8.210 nan 0.000 0.425 51 Q N 3.593 123.414 119.800 0.035 0.000 2.379 51 Q HA 0.730 4.586 4.340 -0.808 0.000 0.278 51 Q C -2.096 173.884 176.000 -0.033 0.000 1.068 51 Q CA -0.638 55.197 55.803 0.053 0.000 0.816 51 Q CB 3.059 31.930 28.738 0.222 0.000 1.387 51 Q HN 0.481 nan 8.270 nan 0.000 0.413 52 V N 3.463 123.350 119.914 -0.046 0.000 2.709 52 V HA 0.596 4.231 4.120 -0.808 0.000 0.308 52 V C -0.980 175.145 176.094 0.052 0.000 1.062 52 V CA -0.737 61.543 62.300 -0.033 0.000 0.901 52 V CB 1.848 33.611 31.823 -0.100 0.000 1.003 52 V HN 0.945 nan 8.190 nan 0.000 0.425 53 N N 1.596 120.352 118.700 0.095 0.000 2.308 53 N HA 0.486 4.742 4.740 -0.808 0.000 0.283 53 N C -1.194 174.433 175.510 0.195 0.000 1.105 53 N CA -0.925 52.198 53.050 0.122 0.000 0.840 53 N CB 2.901 41.363 38.487 -0.041 0.000 1.633 53 N HN 0.683 nan 8.380 nan 0.000 0.476 54 E N 2.006 122.282 120.200 0.127 0.000 2.014 54 E HA 0.231 4.096 4.350 -0.808 0.000 0.275 54 E C -1.752 174.824 176.600 -0.039 0.000 0.997 54 E CA -2.219 54.120 56.400 -0.101 0.000 0.804 54 E CB 0.862 30.401 29.700 -0.268 0.000 1.090 54 E HN 0.460 nan 8.360 nan 0.000 0.401 55 P HA -0.223 nan 4.420 nan 0.000 0.217 55 P C 0.245 177.541 177.300 -0.007 0.000 1.151 55 P CA 0.964 64.063 63.100 -0.001 0.000 0.849 55 P CB 0.154 31.866 31.700 0.020 0.000 0.787 63 L N 2.358 123.593 121.223 0.019 0.000 2.584 63 L HA 0.029 3.884 4.340 -0.808 0.000 0.272 63 L C 0.423 177.316 176.870 0.038 0.000 1.195 63 L CA 0.868 55.725 54.840 0.028 0.000 0.920 63 L CB 0.040 42.116 42.059 0.028 0.000 1.173 63 L HN 0.236 nan 8.230 nan 0.000 0.489 64 Q N 1.732 121.559 119.800 0.044 0.000 2.205 64 Q HA 0.417 4.273 4.340 -0.808 0.000 0.249 64 Q C 0.952 177.005 176.000 0.088 0.000 0.948 64 Q CA -0.039 55.796 55.803 0.053 0.000 0.895 64 Q CB 1.700 30.463 28.738 0.042 0.000 1.249 64 Q HN 0.850 nan 8.270 nan 0.000 0.458 65 G N 0.645 109.508 108.800 0.106 0.000 2.160 65 G HA2 -0.314 3.162 3.960 -0.808 0.000 0.251 65 G HA3 -0.314 3.162 3.960 -0.808 0.000 0.251 65 G C 0.638 175.716 174.900 0.296 0.000 1.008 65 G CA 0.767 45.974 45.100 0.178 0.000 0.724 65 G HN 0.727 nan 8.290 nan 0.000 0.514 66 T N -2.848 111.839 114.554 0.221 0.000 3.065 66 T HA 0.530 4.396 4.350 -0.808 0.000 0.252 66 T C 0.976 175.847 174.700 0.285 0.000 1.099 66 T CA 1.376 63.622 62.100 0.243 0.000 1.063 66 T CB 0.222 69.157 68.868 0.113 0.000 0.948 66 T HN 1.926 nan 8.240 nan 0.000 0.506 67 S N -0.153 115.682 115.700 0.225 0.000 2.567 67 S HA 0.686 4.671 4.470 -0.808 0.000 0.270 67 S C -1.635 173.030 174.600 0.109 0.000 1.152 67 S CA -1.184 57.116 58.200 0.167 0.000 0.835 67 S CB 1.156 64.412 63.200 0.094 0.000 1.115 67 S HN 0.284 nan 8.310 nan 0.000 0.459 68 I N 2.132 122.753 120.570 0.085 0.000 2.478 68 I HA 0.433 4.118 4.170 -0.808 0.000 0.287 68 I C 0.380 176.540 176.117 0.072 0.000 1.042 68 I CA -0.855 60.490 61.300 0.076 0.000 1.067 68 I CB 2.141 40.202 38.000 0.102 0.000 1.233 68 I HN 0.864 nan 8.210 nan 0.000 0.431 69 R N 5.611 126.143 120.500 0.054 0.000 2.827 69 R HA 0.248 4.103 4.340 -0.808 0.000 0.269 69 R C 0.040 176.441 176.300 0.168 0.000 1.048 69 R CA -0.531 55.597 56.100 0.047 0.000 1.173 69 R CB 0.799 31.072 30.300 -0.045 0.000 1.070 69 R HN 0.605 nan 8.270 nan 0.000 0.498 70 R N 2.340 122.887 120.500 0.078 0.000 2.370 70 R HA 0.042 3.897 4.340 -0.808 0.000 0.309 70 R C -0.762 175.600 176.300 0.104 0.000 1.059 70 R CA 0.187 56.309 56.100 0.037 0.000 0.981 70 R CB 0.149 30.364 30.300 -0.142 0.000 0.972 70 R HN 0.990 nan 8.270 nan 0.000 0.437 71 H N 2.041 121.026 119.070 -0.142 0.000 2.904 71 H HA 0.210 4.282 4.556 -0.808 0.000 0.290 71 H C -1.365 173.853 175.328 -0.183 0.000 1.437 71 H CA -1.095 54.863 56.048 -0.149 0.000 1.147 71 H CB 0.502 30.219 29.762 -0.075 0.000 1.824 71 H HN 0.512 nan 8.280 nan 0.000 0.505 72 R N 1.034 121.335 120.500 -0.330 0.000 2.347 72 R HA 0.426 4.282 4.340 -0.808 0.000 0.304 72 R C -0.082 176.001 176.300 -0.362 0.000 1.072 72 R CA -0.416 55.370 56.100 -0.523 0.000 0.980 72 R CB 0.508 30.173 30.300 -1.058 0.000 0.986 72 R HN 0.399 nan 8.270 nan 0.000 0.448 73 I N 2.602 123.072 120.570 -0.167 0.000 2.354 73 I HA 0.121 3.806 4.170 -0.808 0.000 0.292 73 I C 0.927 177.299 176.117 0.425 0.000 0.989 73 I CA -0.708 60.603 61.300 0.018 0.000 1.188 73 I CB 1.880 39.737 38.000 -0.238 0.000 1.342 73 I HN 0.592 nan 8.210 nan 0.000 0.457 74 T N 4.632 119.370 114.554 0.306 0.000 2.918 74 T HA 0.404 4.269 4.350 -0.808 0.000 0.302 74 T C 0.185 174.862 174.700 -0.039 0.000 1.045 74 T CA -0.694 61.445 62.100 0.065 0.000 1.114 74 T CB 0.792 69.600 68.868 -0.099 0.000 0.965 74 T HN 0.298 nan 8.240 nan 0.000 0.540 75 L N 3.340 124.380 121.223 -0.305 0.000 2.473 75 L HA 0.317 4.172 4.340 -0.808 0.000 0.268 75 L C -1.487 175.260 176.870 -0.204 0.000 1.215 75 L CA -2.037 52.492 54.840 -0.518 0.000 0.823 75 L CB 0.058 41.783 42.059 -0.556 0.000 1.099 75 L HN 0.555 nan 8.230 nan 0.000 0.483 76 P HA 0.213 nan 4.420 nan 0.000 0.274 76 P C -2.642 174.615 177.300 -0.072 0.000 1.246 76 P CA -1.694 61.377 63.100 -0.049 0.000 0.795 76 P CB -0.162 31.536 31.700 -0.003 0.000 1.006 77 P HA 0.015 nan 4.420 nan 0.000 0.266 77 P C -1.555 175.717 177.300 -0.048 0.000 1.193 77 P CA -0.312 62.760 63.100 -0.047 0.000 0.770 77 P CB -0.729 30.954 31.700 -0.028 0.000 0.836 78 P HA 0.138 nan 4.420 nan 0.000 0.254 78 P C -0.504 176.755 177.300 -0.068 0.000 1.494 78 P CA 0.474 63.543 63.100 -0.050 0.000 0.961 78 P CB 0.343 32.019 31.700 -0.039 0.000 1.493 79 D N 0.649 120.994 120.400 -0.090 0.000 2.615 79 D HA 0.050 4.206 4.640 -0.808 0.000 0.236 79 D C 0.838 177.043 176.300 -0.158 0.000 1.233 79 D CA -0.060 53.870 54.000 -0.117 0.000 0.829 79 D CB 0.375 41.099 40.800 -0.127 0.000 1.024 79 D HN 0.343 nan 8.370 nan 0.000 0.490 80 E N 1.012 121.128 120.200 -0.139 0.000 2.515 80 E HA -0.119 3.746 4.350 -0.808 0.000 0.201 80 E C 1.246 177.710 176.600 -0.226 0.000 1.071 80 E CA 0.487 56.787 56.400 -0.167 0.000 0.880 80 E CB 0.166 29.799 29.700 -0.111 0.000 0.828 80 E HN 0.398 nan 8.360 nan 0.000 0.540 81 D N 0.177 120.457 120.400 -0.200 0.000 2.349 81 D HA -0.077 4.079 4.640 -0.808 0.000 0.215 81 D C 0.479 176.598 176.300 -0.302 0.000 1.016 81 D CA 0.294 54.165 54.000 -0.216 0.000 0.870 81 D CB 0.223 40.945 40.800 -0.130 0.000 0.917 81 D HN 0.156 nan 8.370 nan 0.000 0.524 82 Q N -0.755 118.852 119.800 -0.322 0.000 2.359 82 Q HA 0.505 4.360 4.340 -0.808 0.000 0.275 82 Q C -1.148 174.608 176.000 -0.406 0.000 1.082 82 Q CA -0.867 54.753 55.803 -0.305 0.000 0.849 82 Q CB 1.982 30.629 28.738 -0.150 0.000 1.377 82 Q HN -0.028 nan 8.270 nan 0.000 0.452 83 F N -0.055 119.867 119.950 -0.047 0.000 2.523 83 F HA 0.369 4.412 4.527 -0.807 0.000 0.329 83 F C -0.266 175.499 175.800 -0.059 0.000 1.061 83 F CA -0.823 57.160 58.000 -0.027 0.000 0.967 83 F CB 0.699 39.736 39.000 0.062 0.000 1.218 83 F HN 0.415 nan 8.300 nan 0.000 0.480 84 Y N 0.687 121.114 120.300 0.212 0.000 2.497 84 Y HA 0.313 4.378 4.550 -0.809 0.000 0.334 84 Y C 0.967 177.101 175.900 0.390 0.000 1.199 84 Y CA 0.076 58.215 58.100 0.065 0.000 1.425 84 Y CB 0.611 39.215 38.460 0.239 0.000 1.291 84 Y HN 0.619 nan 8.280 nan 0.000 0.562 85 T N -1.464 113.485 114.554 0.659 0.000 2.910 85 T HA 0.277 4.143 4.350 -0.808 0.000 0.287 85 T C 0.621 175.407 174.700 0.144 0.000 1.050 85 T CA -0.650 61.789 62.100 0.565 0.000 1.011 85 T CB 1.086 70.279 68.868 0.542 0.000 1.195 85 T HN 0.434 nan 8.240 nan 0.000 0.540 86 V N 0.384 120.005 119.914 -0.489 0.000 2.594 86 V HA -0.081 3.554 4.120 -0.808 0.000 0.253 86 V C 1.647 177.555 176.094 -0.310 0.000 1.069 86 V CA 1.503 63.261 62.300 -0.903 0.000 1.082 86 V CB -1.254 30.145 31.823 -0.706 0.000 0.680 86 V HN 0.871 nan 8.190 nan 0.000 0.469 87 Y N -0.370 119.951 120.300 0.035 0.000 2.616 87 Y HA -0.019 4.045 4.550 -0.809 0.000 0.296 87 Y C 2.186 178.022 175.900 -0.106 0.000 1.154 87 Y CA 1.250 59.335 58.100 -0.026 0.000 1.325 87 Y CB -0.611 37.799 38.460 -0.082 0.000 1.007 87 Y HN 0.516 nan 8.280 nan 0.000 0.542 88 H N -2.084 117.052 119.070 0.110 0.000 2.548 88 H HA 0.148 4.219 4.556 -0.808 0.000 0.265 88 H C -0.583 174.507 175.328 -0.396 0.000 0.969 88 H CA 0.017 56.016 56.048 -0.081 0.000 1.155 88 H CB -0.022 29.739 29.762 -0.003 0.000 1.394 88 H HN 0.004 nan 8.280 nan 0.000 0.570 89 F N 0.836 120.691 119.950 -0.159 0.000 2.427 89 F HA 0.416 4.459 4.527 -0.806 0.000 0.346 89 F C 0.363 175.997 175.800 -0.276 0.000 1.120 89 F CA -0.756 56.973 58.000 -0.452 0.000 1.033 89 F CB 0.984 39.309 39.000 -1.125 0.000 1.126 89 F HN 0.017 nan 8.300 nan 0.000 0.462 90 N N 0.463 119.135 118.700 -0.048 0.000 2.961 90 N HA 0.312 4.567 4.740 -0.808 0.000 0.245 90 N C -1.639 173.949 175.510 0.129 0.000 1.404 90 N CA -0.452 52.666 53.050 0.114 0.000 0.880 90 N CB 2.301 40.836 38.487 0.079 0.000 1.461 90 N HN 0.217 nan 8.380 nan 0.000 0.510 91 V N 1.222 121.243 119.914 0.179 0.000 2.655 91 V HA 0.355 3.991 4.120 -0.808 0.000 0.300 91 V C 1.508 177.678 176.094 0.127 0.000 1.044 91 V CA 1.294 63.696 62.300 0.171 0.000 1.095 91 V CB 0.579 32.501 31.823 0.166 0.000 0.952 91 V HN 0.988 nan 8.190 nan 0.000 0.485 92 G N 3.587 112.471 108.800 0.139 0.000 2.143 92 G HA2 -0.213 3.262 3.960 -0.808 0.000 0.248 92 G HA3 -0.213 3.262 3.960 -0.808 0.000 0.248 92 G C 0.202 175.137 174.900 0.058 0.000 0.991 92 G CA 0.230 45.394 45.100 0.108 0.000 0.689 92 G HN 0.801 nan 8.290 nan 0.000 0.522 93 T N 0.377 114.951 114.554 0.034 0.000 2.912 93 T HA 0.600 4.466 4.350 -0.808 0.000 0.288 93 T C -0.291 174.372 174.700 -0.062 0.000 1.030 93 T CA -0.596 61.491 62.100 -0.023 0.000 1.020 93 T CB 2.060 70.894 68.868 -0.055 0.000 1.056 93 T HN 0.318 nan 8.240 nan 0.000 0.480 94 E N 1.215 121.363 120.200 -0.087 0.000 2.191 94 E HA 0.620 4.485 4.350 -0.808 0.000 0.274 94 E C -0.662 175.827 176.600 -0.184 0.000 0.948 94 E CA -0.966 55.358 56.400 -0.127 0.000 0.802 94 E CB 2.020 31.657 29.700 -0.105 0.000 1.137 94 E HN 0.449 nan 8.360 nan 0.000 0.397 95 V N -0.935 118.805 119.914 -0.291 0.000 2.914 95 V HA 0.671 4.306 4.120 -0.808 0.000 0.314 95 V C -0.581 175.240 176.094 -0.455 0.000 1.084 95 V CA -0.884 61.135 62.300 -0.467 0.000 0.963 95 V CB 1.873 33.114 31.823 -0.971 0.000 1.025 95 V HN 0.379 nan 8.190 nan 0.000 0.432 96 V N 3.889 123.624 119.914 -0.298 0.000 2.407 96 V HA 0.595 4.231 4.120 -0.808 0.000 0.291 96 V C -1.137 174.987 176.094 0.051 0.000 1.018 96 V CA -0.121 62.104 62.300 -0.124 0.000 0.842 96 V CB 1.126 32.959 31.823 0.017 0.000 0.996 96 V HN 0.739 nan 8.190 nan 0.000 0.426 97 F N 3.999 124.080 119.950 0.219 0.000 2.467 97 F HA 0.608 4.651 4.527 -0.808 0.000 0.336 97 F C 0.116 176.072 175.800 0.259 0.000 1.123 97 F CA -1.979 56.123 58.000 0.168 0.000 0.964 97 F CB 0.931 40.036 39.000 0.176 0.000 1.136 97 F HN 0.521 nan 8.300 nan 0.000 0.447 98 Y N 1.314 121.820 120.300 0.344 0.000 3.225 98 Y HA -0.113 3.952 4.550 -0.808 0.000 0.211 98 Y C 1.529 177.521 175.900 0.154 0.000 1.223 98 Y CA 1.018 59.250 58.100 0.220 0.000 1.284 98 Y CB -1.452 37.132 38.460 0.208 0.000 1.367 98 Y HN 1.026 nan 8.280 nan 0.000 0.566 99 G N -1.146 107.765 108.800 0.186 0.000 2.184 99 G HA2 -0.342 3.134 3.960 -0.808 0.000 0.264 99 G HA3 -0.342 3.134 3.960 -0.808 0.000 0.264 99 G C 0.319 175.259 174.900 0.066 0.000 0.975 99 G CA 0.237 45.403 45.100 0.110 0.000 0.642 99 G HN 0.300 nan 8.290 nan 0.000 0.536 100 R N 0.635 121.189 120.500 0.089 0.000 2.407 100 R HA 0.580 4.435 4.340 -0.808 0.000 0.303 100 R C -0.287 175.915 176.300 -0.163 0.000 0.981 100 R CA -0.397 55.661 56.100 -0.069 0.000 0.905 100 R CB 1.007 31.229 30.300 -0.129 0.000 1.099 100 R HN 0.127 nan 8.270 nan 0.000 0.459 101 T N 4.323 118.718 114.554 -0.265 0.000 2.728 101 T HA 0.391 4.257 4.350 -0.808 0.000 0.296 101 T C -0.182 174.253 174.700 -0.442 0.000 0.940 101 T CA -0.066 61.874 62.100 -0.267 0.000 1.013 101 T CB -0.022 68.730 68.868 -0.194 0.000 0.912 101 T HN 0.186 nan 8.240 nan 0.000 0.484 102 F N 2.646 122.388 119.950 -0.348 0.000 2.420 102 F HA 0.420 4.463 4.527 -0.806 0.000 0.342 102 F C 0.892 176.500 175.800 -0.320 0.000 1.113 102 F CA -0.981 56.820 58.000 -0.333 0.000 1.059 102 F CB 1.256 40.036 39.000 -0.368 0.000 1.128 102 F HN 0.226 nan 8.300 nan 0.000 0.475 103 K N 4.841 125.102 120.400 -0.232 0.000 2.316 103 K HA 0.459 4.295 4.320 -0.808 0.000 0.267 103 K C -0.676 175.948 176.600 0.040 0.000 1.025 103 K CA -0.284 55.855 56.287 -0.248 0.000 0.896 103 K CB 1.167 33.266 32.500 -0.669 0.000 1.124 103 K HN 0.528 nan 8.250 nan 0.000 0.451 104 I N 4.501 125.135 120.570 0.107 0.000 2.471 104 I HA -0.001 3.685 4.170 -0.808 0.000 0.286 104 I C 0.521 176.818 176.117 0.300 0.000 1.079 104 I CA -0.052 61.365 61.300 0.196 0.000 1.398 104 I CB 0.214 38.289 38.000 0.125 0.000 1.403 104 I HN 0.748 nan 8.210 nan 0.000 0.530 105 Y N 2.518 122.989 120.300 0.285 0.000 2.471 105 Y HA 0.518 4.584 4.550 -0.806 0.000 0.249 105 Y C -0.049 175.985 175.900 0.224 0.000 1.116 105 Y CA -0.589 57.670 58.100 0.265 0.000 1.240 105 Y CB 0.544 39.200 38.460 0.326 0.000 1.251 105 Y HN 0.446 nan 8.280 nan 0.000 0.527 106 D N -0.078 120.254 120.400 -0.114 0.000 2.769 106 D HA 0.481 4.636 4.640 -0.808 0.000 0.309 106 D C -1.747 174.542 176.300 -0.018 0.000 1.315 106 D CA 0.163 54.141 54.000 -0.036 0.000 0.780 106 D CB 2.107 42.868 40.800 -0.065 0.000 1.312 106 D HN 0.284 nan 8.370 nan 0.000 0.437 107 C N 0.186 119.476 119.300 -0.017 0.000 3.302 107 C HA 0.698 4.673 4.460 -0.808 0.000 0.347 107 C C -0.602 174.343 174.990 -0.076 0.000 1.218 107 C CA -0.993 57.962 59.018 -0.106 0.000 1.234 107 C CB 0.544 28.152 27.740 -0.220 0.000 1.551 107 C HN 0.672 nan 8.230 nan 0.000 0.501 108 D N 1.862 122.206 120.400 -0.094 0.000 2.384 108 D HA 0.469 4.624 4.640 -0.808 0.000 0.244 108 D C 1.274 177.571 176.300 -0.005 0.000 1.251 108 D CA 0.072 54.053 54.000 -0.030 0.000 0.961 108 D CB 0.638 41.427 40.800 -0.019 0.000 1.116 108 D HN 1.014 nan 8.370 nan 0.000 0.484 109 A N -0.013 122.824 122.820 0.028 0.000 1.908 109 A HA -0.152 3.683 4.320 -0.808 0.000 0.218 109 A C 1.970 179.581 177.584 0.045 0.000 1.181 109 A CA 1.403 53.461 52.037 0.034 0.000 0.627 109 A CB -1.209 17.817 19.000 0.043 0.000 0.818 109 A HN 0.613 nan 8.150 nan 0.000 0.445 110 F N 1.345 121.261 119.950 -0.057 0.000 2.126 110 F HA -0.186 3.853 4.527 -0.813 0.000 0.299 110 F C 2.486 178.259 175.800 -0.045 0.000 1.096 110 F CA 2.368 60.337 58.000 -0.052 0.000 1.255 110 F CB -0.537 38.406 39.000 -0.095 0.000 0.997 110 F HN 0.215 nan 8.300 nan 0.000 0.479 111 T N 0.431 115.008 114.554 0.038 0.000 2.777 111 T HA -0.144 3.721 4.350 -0.808 0.000 0.266 111 T C 2.003 176.667 174.700 -0.059 0.000 1.040 111 T CA 1.509 63.557 62.100 -0.086 0.000 1.141 111 T CB -0.258 68.430 68.868 -0.299 0.000 0.868 111 T HN 0.237 nan 8.240 nan 0.000 0.444 112 R N 1.183 121.654 120.500 -0.049 0.000 2.081 112 R HA -0.033 3.823 4.340 -0.808 0.000 0.235 112 R C 2.416 178.696 176.300 -0.032 0.000 1.131 112 R CA 1.311 57.403 56.100 -0.013 0.000 0.960 112 R CB -0.237 30.062 30.300 -0.001 0.000 0.856 112 R HN 0.330 nan 8.270 nan 0.000 0.436 113 N N 0.306 118.958 118.700 -0.080 0.000 2.142 113 N HA -0.169 4.086 4.740 -0.808 0.000 0.186 113 N C 1.529 176.958 175.510 -0.134 0.000 1.023 113 N CA 1.054 54.036 53.050 -0.114 0.000 0.852 113 N CB -0.327 38.068 38.487 -0.155 0.000 0.998 113 N HN 0.118 nan 8.380 nan 0.000 0.424 114 F N 1.979 121.729 119.950 -0.332 0.000 2.102 114 F HA -0.045 3.994 4.527 -0.815 0.000 0.298 114 F C 2.130 177.847 175.800 -0.138 0.000 1.105 114 F CA 1.025 58.853 58.000 -0.285 0.000 1.239 114 F CB -0.339 38.458 39.000 -0.339 0.000 0.991 114 F HN -0.079 nan 8.300 nan 0.000 0.474 115 L N -0.036 121.181 121.223 -0.010 0.000 2.046 115 L HA -0.235 3.620 4.340 -0.808 0.000 0.208 115 L C 2.746 179.558 176.870 -0.096 0.000 1.077 115 L CA 1.690 56.508 54.840 -0.036 0.000 0.747 115 L CB -0.759 41.354 42.059 0.090 0.000 0.896 115 L HN 0.111 nan 8.230 nan 0.000 0.432 116 R N 0.819 121.271 120.500 -0.079 0.000 2.091 116 R HA -0.190 3.665 4.340 -0.808 0.000 0.238 116 R C 2.226 178.458 176.300 -0.113 0.000 1.136 116 R CA 1.516 57.574 56.100 -0.071 0.000 0.959 116 R CB -0.032 30.235 30.300 -0.055 0.000 0.856 116 R HN 0.311 nan 8.270 nan 0.000 0.437 117 K N 0.266 120.554 120.400 -0.187 0.000 2.280 117 K HA -0.122 3.714 4.320 -0.808 0.000 0.202 117 K C 1.643 178.108 176.600 -0.223 0.000 1.047 117 K CA 1.556 57.717 56.287 -0.210 0.000 0.942 117 K CB -0.018 32.320 32.500 -0.269 0.000 0.739 117 K HN 0.411 nan 8.250 nan 0.000 0.457 118 M N -2.226 117.215 119.600 -0.266 0.000 2.549 118 M HA 0.338 4.334 4.480 -0.808 0.000 0.273 118 M C 0.530 176.824 176.300 -0.010 0.000 1.213 118 M CA 0.295 55.501 55.300 -0.156 0.000 0.976 118 M CB 0.720 33.184 32.600 -0.227 0.000 1.457 118 M HN 0.115 nan 8.290 nan 0.000 0.485 119 G N 0.959 109.739 108.800 -0.033 0.000 2.159 119 G HA2 -0.194 3.281 3.960 -0.808 0.000 0.256 119 G HA3 -0.194 3.281 3.960 -0.808 0.000 0.256 119 G C -0.117 174.798 174.900 0.026 0.000 0.977 119 G CA 0.072 45.170 45.100 -0.003 0.000 0.652 119 G HN 0.440 nan 8.290 nan 0.000 0.531 120 V N 1.124 121.064 119.914 0.044 0.000 2.461 120 V HA 0.410 4.045 4.120 -0.808 0.000 0.275 120 V C 0.814 176.935 176.094 0.045 0.000 1.047 120 V CA -0.276 62.067 62.300 0.072 0.000 0.955 120 V CB 1.680 33.570 31.823 0.111 0.000 0.988 120 V HN 0.373 nan 8.190 nan 0.000 0.471 121 K N 4.734 125.160 120.400 0.043 0.000 2.267 121 K HA 0.410 4.246 4.320 -0.808 0.000 0.282 121 K C -0.785 175.848 176.600 0.055 0.000 1.078 121 K CA -0.484 55.825 56.287 0.037 0.000 0.903 121 K CB 1.092 33.607 32.500 0.025 0.000 1.111 121 K HN 0.513 nan 8.250 nan 0.000 0.475 122 V N 5.191 125.142 119.914 0.061 0.000 2.508 122 V HA -0.005 3.630 4.120 -0.808 0.000 0.281 122 V C 0.471 176.608 176.094 0.072 0.000 1.041 122 V CA -0.637 61.712 62.300 0.083 0.000 1.016 122 V CB 0.542 32.417 31.823 0.087 0.000 0.984 122 V HN 0.829 nan 8.190 nan 0.000 0.478 123 N N 6.378 125.126 118.700 0.080 0.000 2.381 123 N HA 0.200 4.456 4.740 -0.808 0.000 0.241 123 N C -2.033 173.522 175.510 0.076 0.000 1.279 123 N CA -0.779 52.313 53.050 0.070 0.000 0.896 123 N CB 0.252 38.782 38.487 0.071 0.000 1.118 123 N HN 0.463 nan 8.380 nan 0.000 0.438 124 P HA 0.251 nan 4.420 nan 0.000 0.274 124 P C -2.530 174.821 177.300 0.085 0.000 1.256 124 P CA -0.905 62.235 63.100 0.067 0.000 0.795 124 P CB -0.595 31.137 31.700 0.053 0.000 1.038 125 P HA -0.072 nan 4.420 nan 0.000 0.265 125 P C 1.121 178.487 177.300 0.109 0.000 1.187 125 P CA 0.132 63.298 63.100 0.110 0.000 0.766 125 P CB 0.138 31.895 31.700 0.095 0.000 0.820 126 V N -0.097 119.902 119.914 0.142 0.000 3.305 126 V HA -0.048 3.588 4.120 -0.808 0.000 0.269 126 V C 0.572 176.725 176.094 0.097 0.000 1.157 126 V CA 1.129 63.509 62.300 0.133 0.000 1.157 126 V CB -1.106 30.832 31.823 0.192 0.000 0.772 126 V HN 0.435 nan 8.190 nan 0.000 0.498 127 Q N 0.000 119.850 119.800 0.084 0.000 2.315 127 Q HA 0.000 3.855 4.340 -0.808 0.000 0.214 127 Q CA 0.000 55.835 55.803 0.053 0.000 1.022 127 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 127 Q HN 0.000 nan 8.270 nan 0.000 0.481