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 1m5q_1_F DATA FIRST_RESID 12 DATA SEQUENCE FVAELNNLLG REVQVVLSNG EVYKGVLHAV DNQLNIVLAN ASNKAGEKFN DATA SEQUENCE RVFIXYRYIV HIDSTERRID XREFAKQAEK IFPGXVKYIE ETNVVLIGDK DATA SEQUENCE VRVSEIGVEG VGPVAERAKR LFEEFLK 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.802 175.800 0.003 0.000 0.967 12 F CA 0.000 58.003 58.000 0.006 0.000 1.383 12 F CB 0.000 39.009 39.000 0.016 0.000 1.145 13 V N 0.986 120.890 119.914 -0.017 0.000 2.332 13 V HA -0.321 3.800 4.120 0.001 0.000 0.248 13 V C 2.686 178.819 176.094 0.066 0.000 1.055 13 V CA 2.762 65.075 62.300 0.023 0.000 1.038 13 V CB -0.768 31.028 31.823 -0.044 0.000 0.651 13 V HN 0.668 nan 8.190 nan 0.000 0.450 14 A N -0.201 122.651 122.820 0.053 0.000 1.877 14 A HA -0.248 4.072 4.320 0.001 0.000 0.216 14 A C 2.113 179.738 177.584 0.067 0.000 1.186 14 A CA 2.024 54.087 52.037 0.044 0.000 0.620 14 A CB -0.504 18.511 19.000 0.025 0.000 0.822 14 A HN 0.576 nan 8.150 nan 0.000 0.443 15 E N 0.158 120.424 120.200 0.110 0.000 2.077 15 E HA -0.104 4.247 4.350 0.001 0.000 0.193 15 E C 1.900 178.554 176.600 0.090 0.000 0.989 15 E CA 1.096 57.555 56.400 0.100 0.000 0.800 15 E CB -0.322 29.447 29.700 0.115 0.000 0.746 15 E HN 0.630 nan 8.360 nan 0.000 0.452 16 L N 0.535 121.837 121.223 0.132 0.000 2.141 16 L HA -0.147 4.194 4.340 0.001 0.000 0.209 16 L C 1.805 178.717 176.870 0.071 0.000 1.094 16 L CA 0.967 55.870 54.840 0.105 0.000 0.763 16 L CB -0.388 41.766 42.059 0.159 0.000 0.908 16 L HN 0.149 nan 8.230 nan 0.000 0.437 17 N N 0.160 118.898 118.700 0.063 0.000 2.223 17 N HA -0.220 4.521 4.740 0.001 0.000 0.185 17 N C 1.647 177.180 175.510 0.038 0.000 1.016 17 N CA 1.031 54.105 53.050 0.041 0.000 0.863 17 N CB -0.225 38.281 38.487 0.032 0.000 0.983 17 N HN 0.305 nan 8.380 nan 0.000 0.429 18 N N 0.412 119.137 118.700 0.042 0.000 2.381 18 N HA -0.081 4.659 4.740 0.001 0.000 0.182 18 N C 0.747 176.281 175.510 0.041 0.000 1.025 18 N CA 0.559 53.635 53.050 0.043 0.000 0.888 18 N CB 0.096 38.612 38.487 0.048 0.000 0.965 18 N HN 0.283 nan 8.380 nan 0.000 0.438 19 L N 1.071 122.317 121.223 0.038 0.000 2.592 19 L HA 0.232 4.572 4.340 0.001 0.000 0.227 19 L C 0.306 177.196 176.870 0.032 0.000 1.127 19 L CA -0.242 54.618 54.840 0.032 0.000 0.884 19 L CB 0.071 42.147 42.059 0.028 0.000 1.065 19 L HN 0.096 nan 8.230 nan 0.000 0.457 20 L N 0.770 122.010 121.223 0.029 0.000 2.540 20 L HA 0.059 4.400 4.340 0.001 0.000 0.276 20 L C 1.434 178.319 176.870 0.025 0.000 1.212 20 L CA 0.956 55.808 54.840 0.020 0.000 0.893 20 L CB 0.167 42.227 42.059 0.001 0.000 1.138 20 L HN 0.391 nan 8.230 nan 0.000 0.491 21 G N 1.825 110.645 108.800 0.034 0.000 2.199 21 G HA2 -0.204 3.757 3.960 0.001 0.000 0.254 21 G HA3 -0.204 3.757 3.960 0.001 0.000 0.254 21 G C 0.279 175.202 174.900 0.040 0.000 0.982 21 G CA -0.409 44.716 45.100 0.042 0.000 0.632 21 G HN 0.458 nan 8.290 nan 0.000 0.529 22 R N 0.681 121.203 120.500 0.036 0.000 2.720 22 R HA 0.595 4.935 4.340 0.001 0.000 0.272 22 R C 0.162 176.481 176.300 0.031 0.000 0.991 22 R CA -0.919 55.199 56.100 0.030 0.000 1.010 22 R CB 0.859 31.173 30.300 0.024 0.000 1.141 22 R HN 0.527 nan 8.270 nan 0.000 0.494 23 E N 1.236 121.452 120.200 0.026 0.000 2.360 23 E HA 0.297 4.648 4.350 0.001 0.000 0.269 23 E C -0.534 176.081 176.600 0.025 0.000 1.022 23 E CA -0.512 55.904 56.400 0.027 0.000 0.887 23 E CB 0.781 30.494 29.700 0.022 0.000 0.990 23 E HN 0.394 nan 8.360 nan 0.000 0.426 24 V N 1.092 121.024 119.914 0.031 0.000 3.181 24 V HA 0.537 4.658 4.120 0.001 0.000 0.308 24 V C -1.364 174.751 176.094 0.035 0.000 1.214 24 V CA -0.996 61.321 62.300 0.028 0.000 1.053 24 V CB 1.571 33.411 31.823 0.028 0.000 1.069 24 V HN 0.867 nan 8.190 nan 0.000 0.441 25 Q N 0.974 120.793 119.800 0.031 0.000 2.365 25 Q HA 0.870 5.211 4.340 0.001 0.000 0.269 25 Q C -1.822 174.189 176.000 0.019 0.000 1.061 25 Q CA -0.926 54.898 55.803 0.035 0.000 0.816 25 Q CB 2.531 31.286 28.738 0.028 0.000 1.325 25 Q HN 0.697 nan 8.270 nan 0.000 0.446 26 V N 2.620 122.553 119.914 0.032 0.000 2.444 26 V HA 0.387 4.508 4.120 0.001 0.000 0.294 26 V C -0.539 175.540 176.094 -0.026 0.000 1.022 26 V CA -0.822 61.477 62.300 -0.001 0.000 0.850 26 V CB 1.749 33.604 31.823 0.053 0.000 0.992 26 V HN 0.729 nan 8.190 nan 0.000 0.426 27 V N 6.567 126.370 119.914 -0.184 0.000 2.407 27 V HA 0.453 4.574 4.120 0.001 0.000 0.278 27 V C 0.050 176.095 176.094 -0.081 0.000 1.037 27 V CA -0.348 61.841 62.300 -0.184 0.000 0.900 27 V CB 1.406 32.955 31.823 -0.456 0.000 0.983 27 V HN 0.623 nan 8.190 nan 0.000 0.459 28 L N 3.749 124.989 121.223 0.029 0.000 2.360 28 L HA 0.418 4.759 4.340 0.001 0.000 0.271 28 L C 1.456 178.384 176.870 0.098 0.000 1.057 28 L CA -0.417 54.477 54.840 0.089 0.000 0.803 28 L CB 1.737 43.872 42.059 0.126 0.000 1.207 28 L HN 0.748 nan 8.230 nan 0.000 0.445 29 S N -0.609 115.183 115.700 0.152 0.000 2.555 29 S HA -0.109 4.362 4.470 0.001 0.000 0.230 29 S C 1.043 175.726 174.600 0.138 0.000 0.978 29 S CA 0.594 58.880 58.200 0.142 0.000 0.934 29 S CB -0.552 62.735 63.200 0.144 0.000 0.766 29 S HN 0.843 nan 8.310 nan 0.000 0.533 30 N N 1.068 119.842 118.700 0.123 0.000 2.314 30 N HA 0.217 4.957 4.740 0.001 0.000 0.200 30 N C 1.194 176.734 175.510 0.051 0.000 1.135 30 N CA 0.571 53.663 53.050 0.070 0.000 0.835 30 N CB -0.350 38.143 38.487 0.011 0.000 0.989 30 N HN 0.538 nan 8.380 nan 0.000 0.478 31 G N -0.337 108.497 108.800 0.057 0.000 2.199 31 G HA2 -0.281 3.679 3.960 0.001 0.000 0.254 31 G HA3 -0.281 3.679 3.960 0.001 0.000 0.254 31 G C -0.300 174.614 174.900 0.023 0.000 0.982 31 G CA 0.147 45.270 45.100 0.038 0.000 0.632 31 G HN 0.508 nan 8.290 nan 0.000 0.529 32 E N -0.342 119.880 120.200 0.036 0.000 2.349 32 E HA 0.534 4.885 4.350 0.001 0.000 0.265 32 E C -0.365 176.230 176.600 -0.007 0.000 1.064 32 E CA -0.372 56.030 56.400 0.003 0.000 0.886 32 E CB 2.100 31.857 29.700 0.094 0.000 1.036 32 E HN 0.147 nan 8.360 nan 0.000 0.413 33 V N 2.896 122.731 119.914 -0.132 0.000 2.525 33 V HA 0.247 4.368 4.120 0.001 0.000 0.299 33 V C -1.356 174.594 176.094 -0.240 0.000 1.034 33 V CA -0.775 61.468 62.300 -0.096 0.000 0.863 33 V CB 0.623 32.402 31.823 -0.073 0.000 0.999 33 V HN 0.557 nan 8.190 nan 0.000 0.423 34 Y N 3.581 123.881 120.300 -0.001 0.000 2.352 34 Y HA 0.595 5.146 4.550 0.001 0.000 0.339 34 Y C 0.497 176.404 175.900 0.012 0.000 0.992 34 Y CA -0.718 57.392 58.100 0.017 0.000 1.100 34 Y CB 1.971 40.436 38.460 0.007 0.000 1.192 34 Y HN 0.456 nan 8.280 nan 0.000 0.458 35 K N 2.431 122.900 120.400 0.115 0.000 2.259 35 K HA 0.881 5.202 4.320 0.001 0.000 0.252 35 K C -0.351 176.307 176.600 0.096 0.000 0.936 35 K CA -0.958 55.376 56.287 0.078 0.000 0.810 35 K CB 2.428 34.948 32.500 0.033 0.000 1.143 35 K HN 0.859 nan 8.250 nan 0.000 0.427 36 G N 0.204 109.048 108.800 0.073 0.000 2.349 36 G HA2 0.217 4.178 3.960 0.001 0.000 0.294 36 G HA3 0.217 4.178 3.960 0.001 0.000 0.294 36 G C -1.582 173.347 174.900 0.048 0.000 1.380 36 G CA -0.818 44.319 45.100 0.062 0.000 0.811 36 G HN 0.265 nan 8.290 nan 0.000 0.519 37 V N 1.475 121.415 119.914 0.044 0.000 2.470 37 V HA 0.222 4.342 4.120 0.001 0.000 0.276 37 V C 1.047 177.182 176.094 0.068 0.000 1.040 37 V CA -0.409 61.922 62.300 0.052 0.000 1.008 37 V CB 1.193 33.049 31.823 0.055 0.000 0.990 37 V HN 0.604 nan 8.190 nan 0.000 0.477 38 L N 5.156 126.417 121.223 0.063 0.000 2.597 38 L HA 0.067 4.408 4.340 0.001 0.000 0.271 38 L C 1.209 178.133 176.870 0.089 0.000 1.157 38 L CA 0.124 55.004 54.840 0.067 0.000 0.928 38 L CB 0.215 42.304 42.059 0.050 0.000 1.216 38 L HN 0.847 nan 8.230 nan 0.000 0.481 39 H N 4.011 123.080 119.070 -0.002 0.000 2.476 39 H HA 0.398 4.955 4.556 0.001 0.000 0.292 39 H C -0.033 175.306 175.328 0.019 0.000 1.019 39 H CA 0.837 56.885 56.048 -0.000 0.000 1.330 39 H CB 0.610 30.354 29.762 -0.031 0.000 1.451 39 H HN 0.648 nan 8.280 nan 0.000 0.535 40 A N -0.113 122.709 122.820 0.004 0.000 2.589 40 A HA 0.589 4.910 4.320 0.001 0.000 0.296 40 A C -1.800 175.811 177.584 0.045 0.000 1.062 40 A CA -0.323 51.705 52.037 -0.015 0.000 0.686 40 A CB 1.267 20.278 19.000 0.019 0.000 1.282 40 A HN 0.089 nan 8.150 nan 0.000 0.404 41 V N 1.959 121.895 119.914 0.037 0.000 2.733 41 V HA 0.619 4.740 4.120 0.001 0.000 0.306 41 V C -1.036 175.078 176.094 0.033 0.000 1.084 41 V CA -0.744 61.587 62.300 0.052 0.000 0.905 41 V CB 1.797 33.654 31.823 0.056 0.000 1.010 41 V HN 1.109 nan 8.190 nan 0.000 0.424 42 D N 2.082 122.498 120.400 0.027 0.000 2.592 42 D HA 0.327 4.967 4.640 0.001 0.000 0.259 42 D C 0.590 176.866 176.300 -0.040 0.000 1.144 42 D CA -0.897 53.103 54.000 -0.000 0.000 1.080 42 D CB 0.592 41.397 40.800 0.008 0.000 1.225 42 D HN 0.162 nan 8.370 nan 0.000 0.619 43 N N -0.651 118.012 118.700 -0.061 0.000 2.289 43 N HA -0.120 4.621 4.740 0.001 0.000 0.184 43 N C 1.180 176.588 175.510 -0.170 0.000 1.016 43 N CA 0.869 53.860 53.050 -0.098 0.000 0.872 43 N CB -0.161 38.275 38.487 -0.086 0.000 0.973 43 N HN 0.508 nan 8.380 nan 0.000 0.433 44 Q N -0.118 119.556 119.800 -0.210 0.000 2.403 44 Q HA 0.140 4.481 4.340 0.001 0.000 0.203 44 Q C -0.209 175.533 176.000 -0.430 0.000 0.932 44 Q CA -0.143 55.403 55.803 -0.429 0.000 0.945 44 Q CB 0.438 28.853 28.738 -0.539 0.000 1.045 44 Q HN 0.023 nan 8.270 nan 0.000 0.511 45 L N 0.515 121.632 121.223 -0.177 0.000 4.140 45 L HA -0.200 4.140 4.340 0.001 0.000 0.406 45 L C -0.720 176.207 176.870 0.095 0.000 1.175 45 L CA 0.564 55.379 54.840 -0.042 0.000 0.939 45 L CB -2.246 39.774 42.059 -0.065 0.000 2.105 45 L HN 0.311 nan 8.230 nan 0.000 0.803 46 N N 0.178 118.945 118.700 0.112 0.000 2.453 46 N HA 0.551 5.292 4.740 0.001 0.000 0.253 46 N C 0.297 175.894 175.510 0.145 0.000 1.252 46 N CA 0.106 53.278 53.050 0.203 0.000 0.917 46 N CB 1.145 39.750 38.487 0.198 0.000 1.117 46 N HN 0.330 nan 8.380 nan 0.000 0.442 47 I N 0.736 121.391 120.570 0.142 0.000 2.619 47 I HA 0.258 4.429 4.170 0.001 0.000 0.292 47 I C -0.827 175.339 176.117 0.080 0.000 1.100 47 I CA -0.843 60.521 61.300 0.106 0.000 1.043 47 I CB 2.290 40.346 38.000 0.093 0.000 1.239 47 I HN 0.007 nan 8.210 nan 0.000 0.420 48 V N 6.536 126.491 119.914 0.067 0.000 2.513 48 V HA 0.524 4.645 4.120 0.001 0.000 0.299 48 V C -0.259 175.814 176.094 -0.034 0.000 1.035 48 V CA -0.604 61.675 62.300 -0.034 0.000 0.889 48 V CB 1.869 33.722 31.823 0.049 0.000 0.988 48 V HN 0.436 nan 8.190 nan 0.000 0.440 49 L N 3.529 124.664 121.223 -0.147 0.000 2.346 49 L HA 0.868 5.208 4.340 0.001 0.000 0.274 49 L C 0.163 176.947 176.870 -0.143 0.000 1.007 49 L CA -0.658 54.137 54.840 -0.075 0.000 0.818 49 L CB 1.977 44.008 42.059 -0.047 0.000 1.284 49 L HN 0.745 nan 8.230 nan 0.000 0.424 50 A N 1.996 124.773 122.820 -0.072 0.000 2.317 50 A HA 0.516 4.837 4.320 0.001 0.000 0.327 50 A C -0.009 177.554 177.584 -0.035 0.000 1.178 50 A CA -0.527 51.438 52.037 -0.120 0.000 0.817 50 A CB 0.468 19.397 19.000 -0.117 0.000 1.189 50 A HN 0.866 nan 8.150 nan 0.000 0.489 51 N N -0.643 118.039 118.700 -0.030 0.000 2.667 51 N HA -0.175 4.565 4.740 0.001 0.000 0.263 51 N C 0.039 175.577 175.510 0.047 0.000 1.038 51 N CA 1.117 54.172 53.050 0.008 0.000 0.749 51 N CB -1.191 37.295 38.487 -0.001 0.000 0.892 51 N HN 1.133 nan 8.380 nan 0.000 0.546 52 A N 0.191 123.073 122.820 0.103 0.000 2.256 52 A HA 0.845 5.166 4.320 0.001 0.000 0.318 52 A C 0.555 178.287 177.584 0.247 0.000 1.103 52 A CA 0.187 52.334 52.037 0.184 0.000 0.860 52 A CB 1.170 20.306 19.000 0.226 0.000 1.182 52 A HN 0.701 nan 8.150 nan 0.000 0.501 53 S N -0.049 115.799 115.700 0.247 0.000 2.550 53 S HA 0.655 5.126 4.470 0.001 0.000 0.270 53 S C -0.923 173.689 174.600 0.020 0.000 1.145 53 S CA -0.843 57.446 58.200 0.148 0.000 0.852 53 S CB 1.351 64.566 63.200 0.025 0.000 1.119 53 S HN 1.124 nan 8.310 nan 0.000 0.465 54 N N 0.628 119.246 118.700 -0.136 0.000 2.592 54 N HA 0.520 5.261 4.740 0.001 0.000 0.292 54 N C 0.491 175.877 175.510 -0.207 0.000 1.260 54 N CA -1.048 51.734 53.050 -0.448 0.000 0.910 54 N CB 0.226 38.254 38.487 -0.765 0.000 1.257 54 N HN 0.370 nan 8.380 nan 0.000 0.569 55 K N -0.190 120.092 120.400 -0.196 0.000 2.103 55 K HA -0.046 4.275 4.320 0.001 0.000 0.207 55 K C 1.500 178.055 176.600 -0.075 0.000 1.048 55 K CA 1.611 57.835 56.287 -0.106 0.000 0.930 55 K CB -1.073 31.376 32.500 -0.086 0.000 0.716 55 K HN 0.733 nan 8.250 nan 0.000 0.444 56 A N 0.106 122.883 122.820 -0.071 0.000 2.248 56 A HA 0.130 4.450 4.320 0.001 0.000 0.210 56 A C 1.452 179.011 177.584 -0.042 0.000 1.174 56 A CA 1.367 53.380 52.037 -0.041 0.000 0.750 56 A CB -0.571 18.419 19.000 -0.018 0.000 0.780 56 A HN 0.426 nan 8.150 nan 0.000 0.478 57 G N -0.814 107.953 108.800 -0.056 0.000 2.159 57 G HA2 -0.253 3.707 3.960 0.001 0.000 0.256 57 G HA3 -0.253 3.707 3.960 0.001 0.000 0.256 57 G C -0.125 174.722 174.900 -0.089 0.000 0.977 57 G CA 0.318 45.381 45.100 -0.061 0.000 0.652 57 G HN 0.700 nan 8.290 nan 0.000 0.531 58 E N 0.425 120.572 120.200 -0.088 0.000 2.366 58 E HA 0.527 4.878 4.350 0.001 0.000 0.266 58 E C 0.154 176.529 176.600 -0.375 0.000 1.051 58 E CA 0.032 56.294 56.400 -0.231 0.000 0.884 58 E CB 0.831 30.438 29.700 -0.154 0.000 1.006 58 E HN 0.350 nan 8.360 nan 0.000 0.417 59 K N 1.764 121.791 120.400 -0.621 0.000 2.259 59 K HA 0.541 4.862 4.320 0.001 0.000 0.249 59 K C -1.117 174.981 176.600 -0.836 0.000 0.942 59 K CA -0.626 55.367 56.287 -0.489 0.000 0.816 59 K CB 1.260 33.620 32.500 -0.233 0.000 1.155 59 K HN 0.308 nan 8.250 nan 0.000 0.428 60 F N 0.524 120.490 119.950 0.026 0.000 2.578 60 F HA 0.253 4.781 4.527 0.001 0.000 0.311 60 F C 1.333 177.108 175.800 -0.042 0.000 1.094 60 F CA -0.975 57.023 58.000 -0.003 0.000 0.923 60 F CB 1.455 40.452 39.000 -0.005 0.000 1.230 60 F HN 0.581 nan 8.300 nan 0.000 0.450 61 N N 1.051 119.818 118.700 0.110 0.000 2.120 61 N HA -0.087 4.653 4.740 0.001 0.000 0.188 61 N C -0.040 175.433 175.510 -0.062 0.000 1.024 61 N CA 1.141 54.198 53.050 0.012 0.000 0.852 61 N CB 0.258 38.750 38.487 0.007 0.000 1.003 61 N HN 0.394 nan 8.380 nan 0.000 0.424 62 R N 0.298 120.748 120.500 -0.083 0.000 2.673 62 R HA 0.429 4.770 4.340 0.001 0.000 0.281 62 R C -1.392 174.670 176.300 -0.396 0.000 0.991 62 R CA -0.640 55.257 56.100 -0.339 0.000 0.896 62 R CB 2.226 32.208 30.300 -0.530 0.000 1.201 62 R HN -0.171 nan 8.270 nan 0.000 0.457 63 V N 3.997 123.590 119.914 -0.535 0.000 2.482 63 V HA 0.453 4.573 4.120 0.001 0.000 0.295 63 V C -0.908 174.846 176.094 -0.567 0.000 1.026 63 V CA -0.725 61.266 62.300 -0.515 0.000 0.856 63 V CB 1.422 32.949 31.823 -0.494 0.000 1.001 63 V HN 0.516 nan 8.190 nan 0.000 0.424 64 F N 5.529 125.380 119.950 -0.166 0.000 2.391 64 F HA 0.612 5.140 4.527 0.001 0.000 0.359 64 F C 0.437 176.168 175.800 -0.115 0.000 1.122 64 F CA -0.225 57.720 58.000 -0.093 0.000 1.120 64 F CB 0.835 39.798 39.000 -0.062 0.000 1.142 64 F HN 0.261 nan 8.300 nan 0.000 0.483 68 R N 0.119 120.220 120.500 -0.664 0.000 2.241 68 R HA -0.007 4.334 4.340 0.001 0.000 0.224 68 R C 0.285 176.286 176.300 -0.498 0.000 1.101 68 R CA 1.971 57.716 56.100 -0.592 0.000 0.995 68 R CB -0.225 29.639 30.300 -0.725 0.000 0.870 68 R HN 0.561 nan 8.270 nan 0.000 0.463 69 Y N -0.795 119.448 120.300 -0.095 0.000 2.467 69 Y HA 0.262 4.813 4.550 0.001 0.000 0.250 69 Y C 0.235 176.137 175.900 0.003 0.000 1.155 69 Y CA -0.357 57.720 58.100 -0.038 0.000 1.249 69 Y CB 0.732 39.165 38.460 -0.046 0.000 1.146 69 Y HN -0.131 nan 8.280 nan 0.000 0.524 70 I N 0.376 121.012 120.570 0.110 0.000 2.352 70 I HA 0.067 4.238 4.170 0.001 0.000 0.290 70 I C 0.680 176.850 176.117 0.089 0.000 1.036 70 I CA -0.193 61.169 61.300 0.103 0.000 1.336 70 I CB 1.421 39.501 38.000 0.134 0.000 1.407 70 I HN -0.049 nan 8.210 nan 0.000 0.497 71 V N 5.366 125.311 119.914 0.051 0.000 2.374 71 V HA -0.016 4.105 4.120 0.001 0.000 0.241 71 V C 0.474 176.668 176.094 0.166 0.000 1.034 71 V CA 1.072 63.432 62.300 0.100 0.000 1.037 71 V CB -0.561 31.332 31.823 0.117 0.000 0.682 71 V HN 0.862 nan 8.190 nan 0.000 0.463 72 H N -1.951 117.166 119.070 0.079 0.000 3.037 72 H HA 0.588 5.144 4.556 0.001 0.000 0.336 72 H C -1.779 173.564 175.328 0.025 0.000 1.323 72 H CA -1.153 54.922 56.048 0.045 0.000 1.159 72 H CB 1.734 31.501 29.762 0.008 0.000 1.882 72 H HN 0.148 nan 8.280 nan 0.000 0.535 73 I N 2.254 122.839 120.570 0.025 0.000 2.465 73 I HA 0.246 4.416 4.170 0.001 0.000 0.291 73 I C -0.890 175.235 176.117 0.014 0.000 1.014 73 I CA -0.412 60.880 61.300 -0.012 0.000 1.093 73 I CB 1.886 39.878 38.000 -0.013 0.000 1.267 73 I HN 0.473 nan 8.210 nan 0.000 0.431 74 D N 4.103 124.527 120.400 0.039 0.000 2.527 74 D HA 0.496 5.137 4.640 0.001 0.000 0.233 74 D C -0.991 175.315 176.300 0.009 0.000 1.063 74 D CA -0.567 53.454 54.000 0.035 0.000 0.880 74 D CB 2.359 43.211 40.800 0.087 0.000 1.457 74 D HN 0.335 nan 8.370 nan 0.000 0.475 75 S N -0.812 114.884 115.700 -0.006 0.000 2.547 75 S HA 0.404 4.875 4.470 0.001 0.000 0.281 75 S C 0.355 174.948 174.600 -0.011 0.000 1.118 75 S CA -0.575 57.621 58.200 -0.007 0.000 0.947 75 S CB 1.294 64.486 63.200 -0.014 0.000 1.053 75 S HN 0.440 nan 8.310 nan 0.000 0.482 76 T N 0.657 115.207 114.554 -0.007 0.000 3.086 76 T HA 0.316 4.666 4.350 0.001 0.000 0.250 76 T C 0.161 174.851 174.700 -0.017 0.000 1.074 76 T CA -0.137 61.956 62.100 -0.012 0.000 0.988 76 T CB -0.273 68.590 68.868 -0.007 0.000 0.988 76 T HN 0.680 nan 8.240 nan 0.000 0.530 77 E N 1.405 121.596 120.200 -0.015 0.000 2.266 77 E HA 0.406 4.757 4.350 0.001 0.000 0.277 77 E C -0.454 176.129 176.600 -0.028 0.000 1.018 77 E CA -0.783 55.607 56.400 -0.018 0.000 0.840 77 E CB 1.373 31.068 29.700 -0.009 0.000 1.082 77 E HN 0.153 nan 8.360 nan 0.000 0.395 78 R N 2.235 122.712 120.500 -0.037 0.000 2.198 78 R HA 0.239 4.580 4.340 0.001 0.000 0.339 78 R C -0.395 175.876 176.300 -0.048 0.000 1.020 78 R CA -0.631 55.435 56.100 -0.058 0.000 0.864 78 R CB 0.628 30.881 30.300 -0.078 0.000 1.105 78 R HN 0.144 nan 8.270 nan 0.000 0.463 79 R N 3.968 124.446 120.500 -0.038 0.000 2.387 79 R HA 0.351 4.692 4.340 0.001 0.000 0.314 79 R C -0.292 176.007 176.300 -0.002 0.000 0.958 79 R CA -0.926 55.168 56.100 -0.010 0.000 0.846 79 R CB 0.907 31.213 30.300 0.011 0.000 1.147 79 R HN 0.570 nan 8.270 nan 0.000 0.447 80 I N 3.076 123.662 120.570 0.026 0.000 2.517 80 I HA 0.028 4.199 4.170 0.001 0.000 0.285 80 I C 0.956 177.184 176.117 0.186 0.000 1.106 80 I CA 0.410 61.767 61.300 0.095 0.000 1.402 80 I CB 0.386 38.467 38.000 0.136 0.000 1.399 80 I HN 0.334 nan 8.210 nan 0.000 0.535 84 E N 0.754 120.951 120.200 -0.004 0.000 2.150 84 E HA -0.107 4.244 4.350 0.001 0.000 0.193 84 E C 1.132 177.664 176.600 -0.113 0.000 0.985 84 E CA 1.281 57.713 56.400 0.053 0.000 0.814 84 E CB -0.005 29.853 29.700 0.263 0.000 0.752 84 E HN 0.111 nan 8.360 nan 0.000 0.466 85 F N 1.516 121.186 119.950 -0.467 0.000 2.134 85 F HA -0.156 4.372 4.527 0.002 0.000 0.299 85 F C 2.152 177.770 175.800 -0.303 0.000 1.097 85 F CA 1.405 58.886 58.000 -0.866 0.000 1.264 85 F CB -0.410 38.041 39.000 -0.915 0.000 1.001 85 F HN -0.066 nan 8.300 nan 0.000 0.479 86 A N 0.245 122.917 122.820 -0.247 0.000 1.940 86 A HA -0.234 4.086 4.320 0.001 0.000 0.219 86 A C 2.266 179.724 177.584 -0.209 0.000 1.176 86 A CA 1.985 53.912 52.037 -0.184 0.000 0.631 86 A CB -0.728 18.283 19.000 0.018 0.000 0.814 86 A HN 0.482 nan 8.150 nan 0.000 0.446 87 K N -0.758 119.537 120.400 -0.175 0.000 2.026 87 K HA -0.173 4.148 4.320 0.001 0.000 0.208 87 K C 2.409 178.919 176.600 -0.149 0.000 1.048 87 K CA 1.769 57.985 56.287 -0.118 0.000 0.929 87 K CB -0.200 32.261 32.500 -0.065 0.000 0.713 87 K HN 0.617 nan 8.250 nan 0.000 0.439 88 Q N -0.072 119.594 119.800 -0.223 0.000 2.046 88 Q HA -0.111 4.230 4.340 0.001 0.000 0.200 88 Q C 2.188 178.038 176.000 -0.250 0.000 0.975 88 Q CA 1.416 57.096 55.803 -0.204 0.000 0.836 88 Q CB -0.153 28.478 28.738 -0.178 0.000 0.896 88 Q HN 0.346 nan 8.270 nan 0.000 0.428 89 A N 1.126 123.671 122.820 -0.458 0.000 1.940 89 A HA -0.267 4.054 4.320 0.001 0.000 0.219 89 A C 1.904 179.489 177.584 0.001 0.000 1.176 89 A CA 1.824 53.712 52.037 -0.248 0.000 0.631 89 A CB -0.520 18.189 19.000 -0.484 0.000 0.814 89 A HN 0.367 nan 8.150 nan 0.000 0.446 90 E N 0.443 120.604 120.200 -0.065 0.000 2.204 90 E HA -0.161 4.190 4.350 0.001 0.000 0.195 90 E C 1.733 178.324 176.600 -0.015 0.000 0.990 90 E CA 1.721 58.117 56.400 -0.006 0.000 0.821 90 E CB -0.254 29.430 29.700 -0.026 0.000 0.750 90 E HN 0.653 nan 8.360 nan 0.000 0.477 91 K N -0.388 119.978 120.400 -0.056 0.000 2.296 91 K HA 0.018 4.338 4.320 0.001 0.000 0.200 91 K C 1.353 177.884 176.600 -0.115 0.000 1.048 91 K CA 0.660 56.906 56.287 -0.068 0.000 0.966 91 K CB 0.241 32.701 32.500 -0.067 0.000 0.754 91 K HN 0.201 nan 8.250 nan 0.000 0.466 92 I N -0.439 120.024 120.570 -0.180 0.000 3.081 92 I HA 0.010 4.180 4.170 0.001 0.000 0.274 92 I C 0.412 176.180 176.117 -0.582 0.000 1.178 92 I CA 0.858 61.898 61.300 -0.433 0.000 1.460 92 I CB -0.108 37.496 38.000 -0.660 0.000 1.137 92 I HN -0.063 nan 8.210 nan 0.000 0.443 93 F N 3.351 123.274 119.950 -0.045 0.000 2.542 93 F HA 0.368 4.896 4.527 0.001 0.000 0.323 93 F C -2.163 173.617 175.800 -0.033 0.000 1.411 93 F CA -2.265 55.717 58.000 -0.031 0.000 1.124 93 F CB -0.074 38.909 39.000 -0.027 0.000 1.331 93 F HN -0.136 nan 8.300 nan 0.000 0.560 94 P HA 0.126 nan 4.420 nan 0.000 0.261 94 P C 0.676 178.010 177.300 0.057 0.000 1.173 94 P CA 1.059 64.188 63.100 0.047 0.000 0.760 94 P CB 0.839 32.546 31.700 0.012 0.000 0.783 98 K N 2.710 123.116 120.400 0.011 0.000 2.535 98 K HA 0.591 4.912 4.320 0.001 0.000 0.250 98 K C -1.894 174.747 176.600 0.069 0.000 0.948 98 K CA -0.704 55.601 56.287 0.031 0.000 0.796 98 K CB 1.990 34.487 32.500 -0.004 0.000 1.216 98 K HN 0.716 nan 8.250 nan 0.000 0.432 99 Y N 5.597 125.894 120.300 -0.005 0.000 2.304 99 Y HA 0.386 4.936 4.550 0.001 0.000 0.328 99 Y C -0.682 175.222 175.900 0.005 0.000 1.123 99 Y CA -0.746 57.359 58.100 0.009 0.000 1.218 99 Y CB 0.764 39.234 38.460 0.016 0.000 1.207 99 Y HN 0.382 nan 8.280 nan 0.000 0.495 100 I N 7.720 127.811 120.570 -0.798 0.000 2.428 100 I HA 0.096 4.266 4.170 0.001 0.000 0.279 100 I C 0.977 176.596 176.117 -0.830 0.000 1.040 100 I CA -0.397 60.558 61.300 -0.575 0.000 1.171 100 I CB 1.106 38.922 38.000 -0.306 0.000 1.312 100 I HN 0.873 nan 8.210 nan 0.000 0.470 101 E N 4.289 124.114 120.200 -0.624 0.000 2.153 101 E HA -0.235 4.116 4.350 0.001 0.000 0.194 101 E C 0.683 177.195 176.600 -0.146 0.000 0.988 101 E CA 1.412 57.647 56.400 -0.275 0.000 0.811 101 E CB 0.220 29.967 29.700 0.078 0.000 0.746 101 E HN 0.555 nan 8.360 nan 0.000 0.466 102 E N 0.583 120.700 120.200 -0.139 0.000 2.153 102 E HA -0.145 4.206 4.350 0.001 0.000 0.194 102 E C 1.891 178.442 176.600 -0.082 0.000 0.988 102 E CA 2.126 58.478 56.400 -0.081 0.000 0.811 102 E CB -0.060 29.599 29.700 -0.070 0.000 0.746 102 E HN 0.620 nan 8.360 nan 0.000 0.466 103 T N -3.755 110.721 114.554 -0.129 0.000 3.040 103 T HA 0.119 4.470 4.350 0.001 0.000 0.266 103 T C 0.442 175.088 174.700 -0.090 0.000 1.005 103 T CA 0.041 62.084 62.100 -0.096 0.000 0.906 103 T CB -0.188 68.624 68.868 -0.093 0.000 1.082 103 T HN 0.236 nan 8.240 nan 0.000 0.531 104 N N 0.229 118.838 118.700 -0.152 0.000 2.746 104 N HA -0.146 4.595 4.740 0.001 0.000 0.250 104 N C -1.019 174.477 175.510 -0.024 0.000 1.055 104 N CA -0.008 53.017 53.050 -0.043 0.000 0.699 104 N CB -0.944 37.599 38.487 0.094 0.000 0.919 104 N HN 0.352 nan 8.380 nan 0.000 0.548 105 V N 0.828 120.638 119.914 -0.175 0.000 3.040 105 V HA 0.597 4.717 4.120 0.001 0.000 0.312 105 V C -0.133 175.928 176.094 -0.055 0.000 1.115 105 V CA -0.727 61.523 62.300 -0.083 0.000 0.998 105 V CB 2.375 34.132 31.823 -0.109 0.000 1.042 105 V HN -0.024 nan 8.190 nan 0.000 0.433 106 V N 4.163 124.101 119.914 0.040 0.000 2.378 106 V HA 0.458 4.579 4.120 0.001 0.000 0.288 106 V C -0.353 175.748 176.094 0.013 0.000 1.016 106 V CA -0.442 61.921 62.300 0.106 0.000 0.840 106 V CB 1.494 33.499 31.823 0.304 0.000 0.994 106 V HN 0.564 nan 8.190 nan 0.000 0.431 107 L N 6.178 127.385 121.223 -0.026 0.000 2.292 107 L HA 0.577 4.917 4.340 0.001 0.000 0.284 107 L C -0.471 176.345 176.870 -0.090 0.000 1.065 107 L CA -0.276 54.525 54.840 -0.065 0.000 0.806 107 L CB 1.297 43.316 42.059 -0.065 0.000 1.175 107 L HN 0.479 nan 8.230 nan 0.000 0.431 108 I N 2.999 123.475 120.570 -0.155 0.000 2.411 108 I HA 0.482 4.653 4.170 0.001 0.000 0.284 108 I C 0.773 176.755 176.117 -0.226 0.000 1.012 108 I CA -0.180 60.955 61.300 -0.275 0.000 1.119 108 I CB 1.374 39.039 38.000 -0.558 0.000 1.261 108 I HN 0.879 nan 8.210 nan 0.000 0.448 109 G N 5.325 114.037 108.800 -0.147 0.000 2.562 109 G HA2 -0.308 3.653 3.960 0.001 0.000 0.250 109 G HA3 -0.308 3.653 3.960 0.001 0.000 0.250 109 G C 0.194 175.049 174.900 -0.075 0.000 1.269 109 G CA 0.502 45.546 45.100 -0.093 0.000 0.919 109 G HN 0.681 nan 8.290 nan 0.000 0.574 110 D N -0.448 119.917 120.400 -0.058 0.000 2.389 110 D HA 0.182 4.822 4.640 0.001 0.000 0.206 110 D C 1.878 178.147 176.300 -0.051 0.000 1.055 110 D CA 1.134 55.105 54.000 -0.048 0.000 0.856 110 D CB 0.037 40.818 40.800 -0.033 0.000 0.957 110 D HN 0.496 nan 8.370 nan 0.000 0.509 111 K N -0.523 119.842 120.400 -0.058 0.000 2.402 111 K HA 0.263 4.583 4.320 0.001 0.000 0.204 111 K C -0.447 176.111 176.600 -0.069 0.000 1.056 111 K CA -0.070 56.184 56.287 -0.055 0.000 1.069 111 K CB 2.550 35.025 32.500 -0.041 0.000 0.888 111 K HN -0.112 nan 8.250 nan 0.000 0.546 112 V N 1.945 121.801 119.914 -0.096 0.000 2.540 112 V HA 0.388 4.509 4.120 0.001 0.000 0.302 112 V C -0.638 175.386 176.094 -0.118 0.000 1.035 112 V CA -0.943 61.289 62.300 -0.113 0.000 0.873 112 V CB 1.884 33.616 31.823 -0.152 0.000 0.992 112 V HN 0.146 nan 8.190 nan 0.000 0.428 113 R N 3.326 123.758 120.500 -0.113 0.000 2.561 113 R HA 0.792 5.132 4.340 0.001 0.000 0.297 113 R C -2.092 174.112 176.300 -0.159 0.000 0.969 113 R CA -0.383 55.648 56.100 -0.115 0.000 0.879 113 R CB 2.169 32.410 30.300 -0.098 0.000 1.178 113 R HN 0.535 nan 8.270 nan 0.000 0.445 114 V N 3.632 123.441 119.914 -0.175 0.000 2.487 114 V HA 0.414 4.535 4.120 0.001 0.000 0.298 114 V C -0.065 175.845 176.094 -0.306 0.000 1.028 114 V CA -0.625 61.467 62.300 -0.346 0.000 0.860 114 V CB 1.516 33.066 31.823 -0.454 0.000 0.991 114 V HN 0.969 nan 8.190 nan 0.000 0.427 115 S N 2.279 117.767 115.700 -0.353 0.000 2.759 115 S HA 0.449 4.919 4.470 0.001 0.000 0.310 115 S C 0.770 175.265 174.600 -0.175 0.000 1.123 115 S CA -0.252 57.838 58.200 -0.184 0.000 0.959 115 S CB 1.638 64.772 63.200 -0.110 0.000 1.172 115 S HN 0.853 nan 8.310 nan 0.000 0.539 116 E N -0.106 120.114 120.200 0.032 0.000 2.472 116 E HA -0.030 4.321 4.350 0.001 0.000 0.200 116 E C 1.191 177.924 176.600 0.222 0.000 1.046 116 E CA 0.739 57.265 56.400 0.211 0.000 0.871 116 E CB -0.662 29.152 29.700 0.189 0.000 0.806 116 E HN 0.694 nan 8.360 nan 0.000 0.533 117 I N 0.756 121.362 120.570 0.059 0.000 2.584 117 I HA 0.140 4.310 4.170 0.001 0.000 0.255 117 I C 1.257 177.399 176.117 0.042 0.000 1.145 117 I CA 0.858 62.191 61.300 0.056 0.000 1.462 117 I CB 0.204 38.205 38.000 0.001 0.000 1.102 117 I HN 0.303 nan 8.210 nan 0.000 0.433 118 G N -0.248 108.432 108.800 -0.199 0.000 2.369 118 G HA2 0.139 4.099 3.960 0.001 0.000 0.293 118 G HA3 0.139 4.099 3.960 0.001 0.000 0.293 118 G C -1.416 173.184 174.900 -0.500 0.000 1.301 118 G CA -0.899 43.987 45.100 -0.357 0.000 0.913 118 G HN -0.247 nan 8.290 nan 0.000 0.540 119 V N 0.959 120.646 119.914 -0.377 0.000 2.498 119 V HA 0.471 4.592 4.120 0.001 0.000 0.279 119 V C 0.343 176.348 176.094 -0.148 0.000 1.048 119 V CA -0.045 62.091 62.300 -0.273 0.000 0.967 119 V CB 1.371 33.099 31.823 -0.159 0.000 0.988 119 V HN 0.617 nan 8.190 nan 0.000 0.473 120 E N 2.648 122.767 120.200 -0.135 0.000 2.187 120 E HA 0.691 5.042 4.350 0.001 0.000 0.268 120 E C 0.150 176.706 176.600 -0.073 0.000 0.896 120 E CA -0.051 56.296 56.400 -0.088 0.000 0.766 120 E CB 2.103 31.752 29.700 -0.086 0.000 1.142 120 E HN 0.988 nan 8.360 nan 0.000 0.408 121 G N 0.575 109.345 108.800 -0.050 0.000 2.351 121 G HA2 0.185 4.146 3.960 0.001 0.000 0.353 121 G HA3 0.185 4.146 3.960 0.001 0.000 0.353 121 G C -1.181 173.706 174.900 -0.022 0.000 1.358 121 G CA -0.385 44.691 45.100 -0.040 0.000 0.995 121 G HN 0.610 nan 8.290 nan 0.000 0.611 122 V N -2.294 117.611 119.914 -0.016 0.000 3.141 122 V HA 1.098 5.218 4.120 0.001 0.000 0.312 122 V C 0.922 177.019 176.094 0.005 0.000 1.157 122 V CA 0.393 62.691 62.300 -0.003 0.000 1.041 122 V CB 1.172 32.994 31.823 -0.002 0.000 1.071 122 V HN 3.109 nan 8.190 nan 0.000 0.441 123 G N 1.999 110.808 108.800 0.015 0.000 2.685 123 G HA2 -0.032 3.928 3.960 0.001 0.000 0.387 123 G HA3 -0.032 3.928 3.960 0.001 0.000 0.387 123 G C -1.988 172.935 174.900 0.040 0.000 1.324 123 G CA -0.043 45.071 45.100 0.023 0.000 0.878 123 G HN 0.845 nan 8.290 nan 0.000 0.527 124 P HA -0.031 nan 4.420 nan 0.000 0.215 124 P C 2.140 179.507 177.300 0.113 0.000 1.153 124 P CA 1.837 64.979 63.100 0.071 0.000 0.853 124 P CB -0.040 31.698 31.700 0.064 0.000 0.788 125 V N 0.419 120.400 119.914 0.112 0.000 2.295 125 V HA -0.265 3.856 4.120 0.001 0.000 0.246 125 V C 2.584 178.747 176.094 0.116 0.000 1.049 125 V CA 2.306 64.700 62.300 0.157 0.000 1.024 125 V CB -1.761 30.087 31.823 0.042 0.000 0.648 125 V HN 0.115 nan 8.190 nan 0.000 0.447 126 A N -0.615 122.234 122.820 0.048 0.000 1.940 126 A HA -0.249 4.072 4.320 0.001 0.000 0.219 126 A C 2.152 179.787 177.584 0.086 0.000 1.176 126 A CA 2.065 54.122 52.037 0.035 0.000 0.631 126 A CB -0.470 18.535 19.000 0.008 0.000 0.814 126 A HN 0.519 nan 8.150 nan 0.000 0.446 127 E N -0.489 119.770 120.200 0.097 0.000 2.046 127 E HA -0.122 4.229 4.350 0.001 0.000 0.190 127 E C 2.174 178.863 176.600 0.149 0.000 0.982 127 E CA 1.248 57.710 56.400 0.104 0.000 0.800 127 E CB -0.243 29.504 29.700 0.079 0.000 0.756 127 E HN 0.489 nan 8.360 nan 0.000 0.449 128 R N 0.477 121.091 120.500 0.191 0.000 2.081 128 R HA -0.026 4.314 4.340 0.001 0.000 0.235 128 R C 2.014 178.520 176.300 0.343 0.000 1.131 128 R CA 1.764 57.999 56.100 0.226 0.000 0.960 128 R CB -0.797 29.637 30.300 0.224 0.000 0.856 128 R HN 0.160 nan 8.270 nan 0.000 0.436 129 A N 0.494 123.575 122.820 0.435 0.000 1.933 129 A HA -0.174 4.147 4.320 0.001 0.000 0.218 129 A C 1.992 179.776 177.584 0.334 0.000 1.175 129 A CA 1.818 54.112 52.037 0.428 0.000 0.628 129 A CB -0.407 18.705 19.000 0.187 0.000 0.814 129 A HN 0.411 nan 8.150 nan 0.000 0.444 130 K N -0.544 119.991 120.400 0.225 0.000 2.097 130 K HA -0.091 4.230 4.320 0.001 0.000 0.206 130 K C 2.262 179.009 176.600 0.246 0.000 1.049 130 K CA 1.396 57.812 56.287 0.215 0.000 0.933 130 K CB -0.161 32.423 32.500 0.140 0.000 0.717 130 K HN 0.411 nan 8.250 nan 0.000 0.442 131 R N 0.383 121.008 120.500 0.208 0.000 2.092 131 R HA -0.100 4.240 4.340 0.001 0.000 0.231 131 R C 2.283 178.716 176.300 0.221 0.000 1.119 131 R CA 0.903 57.108 56.100 0.173 0.000 0.970 131 R CB -0.415 29.959 30.300 0.124 0.000 0.864 131 R HN 0.106 nan 8.270 nan 0.000 0.440 132 L N 0.343 121.744 121.223 0.298 0.000 2.017 132 L HA -0.149 4.192 4.340 0.001 0.000 0.208 132 L C 2.013 179.207 176.870 0.540 0.000 1.073 132 L CA 1.649 56.715 54.840 0.377 0.000 0.745 132 L CB -0.671 41.647 42.059 0.433 0.000 0.894 132 L HN 0.004 nan 8.230 nan 0.000 0.432 133 F N 1.138 121.309 119.950 0.368 0.000 2.102 133 F HA -0.221 4.306 4.527 0.000 0.000 0.298 133 F C 2.550 178.472 175.800 0.204 0.000 1.105 133 F CA 2.009 60.136 58.000 0.213 0.000 1.239 133 F CB -0.519 38.431 39.000 -0.083 0.000 0.991 133 F HN 0.492 nan 8.300 nan 0.000 0.474 134 E N -0.066 120.210 120.200 0.127 0.000 2.118 134 E HA -0.309 4.042 4.350 0.001 0.000 0.195 134 E C 2.113 178.705 176.600 -0.012 0.000 0.992 134 E CA 1.618 58.013 56.400 -0.009 0.000 0.804 134 E CB -0.908 28.831 29.700 0.063 0.000 0.741 134 E HN 0.702 nan 8.360 nan 0.000 0.458 135 E N 0.146 120.399 120.200 0.089 0.000 2.047 135 E HA -0.214 4.137 4.350 0.001 0.000 0.191 135 E C 1.941 178.604 176.600 0.105 0.000 0.987 135 E CA 1.060 57.514 56.400 0.091 0.000 0.799 135 E CB -0.320 29.459 29.700 0.132 0.000 0.752 135 E HN 0.383 nan 8.360 nan 0.000 0.449 136 F N 1.586 121.555 119.950 0.031 0.000 2.161 136 F HA -0.123 4.404 4.527 0.001 0.000 0.300 136 F C 1.705 177.450 175.800 -0.093 0.000 1.089 136 F CA 1.277 59.305 58.000 0.047 0.000 1.282 136 F CB -0.131 39.024 39.000 0.258 0.000 1.010 136 F HN 0.022 nan 8.300 nan 0.000 0.485 137 L N 1.707 122.731 121.223 -0.331 0.000 2.675 137 L HA -0.078 4.263 4.340 0.001 0.000 0.238 137 L C 1.415 178.120 176.870 -0.274 0.000 1.155 137 L CA -0.132 54.443 54.840 -0.441 0.000 0.881 137 L CB -1.179 40.605 42.059 -0.458 0.000 1.008 137 L HN 0.114 nan 8.230 nan 0.000 0.443 138 K N 0.000 120.286 120.400 -0.189 0.000 2.780 138 K HA 0.000 4.321 4.320 0.001 0.000 0.191 138 K CA 0.000 56.216 56.287 -0.118 0.000 0.838 138 K CB 0.000 32.460 32.500 -0.067 0.000 1.064 138 K HN 0.000 nan 8.250 nan 0.000 0.543