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 2x3u_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVPVNLYRPN APFIGKVISN EPLVKEGGIG IVQHIKFDLT GGNLKYIEGQ DATA SEQUENCE SIGIIPPGVD KNGKPEKLRL YSIASTRHGD DVDDKTISLC VRQLEYKHPE DATA SEQUENCE SGETVYGVCS TYLTHIEPGS EVKITGPVGK EMLLPDDPEA NVIMLATGTG DATA SEQUENCE IAPMRTYLWR MFKDAERAAN PEYQFKGFSW LVFGVPTTPN ILYKEELEEI DATA SEQUENCE QQKYPDNFRL TYAISREQKN PQGGRMYIQD RVAEHADELW QLIKNQKTHT DATA SEQUENCE YICGLRGMEE GIDAALSAAA AKEGVTWSDY QKDLKKAGRW HVETF 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.289 176.300 -0.019 0.000 2.045 9 D CA 0.000 53.991 54.000 -0.014 0.000 0.868 9 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 10 V N 4.347 124.253 119.914 -0.013 0.000 2.479 10 V HA 0.351 4.471 4.120 0.001 0.000 0.281 10 V C -1.864 174.225 176.094 -0.008 0.000 1.031 10 V CA -0.690 61.603 62.300 -0.012 0.000 1.038 10 V CB 0.681 32.505 31.823 0.002 0.000 0.981 10 V HN 0.241 nan 8.190 nan 0.000 0.478 11 P HA 0.263 nan 4.420 nan 0.000 0.267 11 P C -0.874 176.433 177.300 0.011 0.000 1.205 11 P CA 0.164 63.261 63.100 -0.004 0.000 0.765 11 P CB 0.997 32.695 31.700 -0.002 0.000 0.828 12 V N -0.958 118.958 119.914 0.005 0.000 2.851 12 V HA 0.453 4.573 4.120 0.001 0.000 0.307 12 V C -0.155 175.939 176.094 0.000 0.000 1.129 12 V CA -1.149 61.157 62.300 0.011 0.000 0.932 12 V CB 1.625 33.454 31.823 0.010 0.000 1.024 12 V HN 0.565 nan 8.190 nan 0.000 0.426 13 N N 1.678 120.384 118.700 0.011 0.000 2.725 13 N HA -0.183 4.558 4.740 0.001 0.000 0.251 13 N C 0.635 176.124 175.510 -0.036 0.000 1.031 13 N CA 1.077 54.130 53.050 0.005 0.000 0.720 13 N CB -0.835 37.651 38.487 -0.001 0.000 0.930 13 N HN 0.863 nan 8.380 nan 0.000 0.543 14 L N -1.671 119.526 121.223 -0.043 0.000 2.201 14 L HA -0.064 4.276 4.340 0.001 0.000 0.212 14 L C 0.317 176.926 176.870 -0.436 0.000 1.105 14 L CA 1.322 56.048 54.840 -0.191 0.000 0.775 14 L CB -0.093 41.892 42.059 -0.123 0.000 0.913 14 L HN 0.231 nan 8.230 nan 0.000 0.440 15 Y N -1.123 119.181 120.300 0.008 0.000 2.462 15 Y HA 0.541 5.092 4.550 0.001 0.000 0.346 15 Y C -0.039 175.872 175.900 0.019 0.000 0.976 15 Y CA -1.004 57.114 58.100 0.029 0.000 1.044 15 Y CB 1.468 39.969 38.460 0.068 0.000 1.230 15 Y HN -0.173 nan 8.280 nan 0.000 0.455 16 R N 2.170 122.768 120.500 0.164 0.000 2.888 16 R HA 0.383 4.723 4.340 0.001 0.000 0.266 16 R C -2.167 174.185 176.300 0.087 0.000 1.020 16 R CA -2.095 54.058 56.100 0.089 0.000 0.963 16 R CB 1.291 31.617 30.300 0.043 0.000 1.197 16 R HN 0.293 nan 8.270 nan 0.000 0.481 17 P HA -0.204 nan 4.420 nan 0.000 0.219 17 P C 0.545 177.865 177.300 0.033 0.000 1.146 17 P CA 1.318 64.439 63.100 0.035 0.000 0.808 17 P CB 0.064 31.775 31.700 0.019 0.000 0.779 18 N N 0.109 118.830 118.700 0.035 0.000 2.331 18 N HA -0.053 4.688 4.740 0.001 0.000 0.180 18 N C 0.463 175.998 175.510 0.041 0.000 1.019 18 N CA 1.042 54.109 53.050 0.029 0.000 0.881 18 N CB -0.161 38.340 38.487 0.022 0.000 0.972 18 N HN -0.001 nan 8.380 nan 0.000 0.435 19 A N 1.336 124.199 122.820 0.071 0.000 3.266 19 A HA 0.400 4.721 4.320 0.001 0.000 0.310 19 A C -2.663 175.030 177.584 0.181 0.000 1.066 19 A CA -1.087 51.012 52.037 0.103 0.000 0.839 19 A CB 0.796 19.859 19.000 0.104 0.000 1.192 19 A HN 0.129 nan 8.150 nan 0.000 0.496 20 P HA 0.270 nan 4.420 nan 0.000 0.274 20 P C -0.335 176.978 177.300 0.022 0.000 1.246 20 P CA -0.275 62.888 63.100 0.104 0.000 0.795 20 P CB 0.569 32.276 31.700 0.012 0.000 1.006 21 F N 1.974 121.683 119.950 -0.402 0.000 2.456 21 F HA 0.236 4.763 4.527 0.001 0.000 0.358 21 F C 0.144 175.745 175.800 -0.332 0.000 1.095 21 F CA -0.697 56.880 58.000 -0.706 0.000 1.216 21 F CB 0.097 38.300 39.000 -1.328 0.000 1.125 21 F HN 0.044 nan 8.300 nan 0.000 0.549 22 I N 6.832 126.743 120.570 -1.098 0.000 2.281 22 I HA 0.240 4.411 4.170 0.001 0.000 0.293 22 I C 0.799 176.178 176.117 -1.230 0.000 1.085 22 I CA -0.159 60.641 61.300 -0.833 0.000 1.257 22 I CB -0.352 37.378 38.000 -0.451 0.000 1.430 22 I HN 0.690 nan 8.210 nan 0.000 0.489 23 G N 6.381 114.721 108.800 -0.765 0.000 2.462 23 G HA2 0.487 4.447 3.960 0.001 0.000 0.319 23 G HA3 0.487 4.447 3.960 0.001 0.000 0.319 23 G C -0.276 174.586 174.900 -0.063 0.000 1.171 23 G CA -0.611 44.310 45.100 -0.298 0.000 0.920 23 G HN 0.431 nan 8.290 nan 0.000 0.499 24 K N 0.376 120.813 120.400 0.062 0.000 2.221 24 K HA 0.362 4.682 4.320 0.001 0.000 0.258 24 K C -0.524 176.137 176.600 0.101 0.000 0.944 24 K CA -0.670 55.655 56.287 0.063 0.000 0.823 24 K CB 2.591 35.104 32.500 0.023 0.000 1.113 24 K HN 0.226 nan 8.250 nan 0.000 0.431 25 V N 5.032 124.966 119.914 0.033 0.000 2.529 25 V HA -0.022 4.098 4.120 0.001 0.000 0.292 25 V C 1.582 177.598 176.094 -0.129 0.000 1.028 25 V CA 0.544 62.750 62.300 -0.156 0.000 1.074 25 V CB 0.202 31.893 31.823 -0.219 0.000 0.958 25 V HN 0.730 nan 8.190 nan 0.000 0.481 26 I N 3.017 123.487 120.570 -0.167 0.000 2.556 26 I HA 0.067 4.238 4.170 0.001 0.000 0.251 26 I C 0.923 176.973 176.117 -0.112 0.000 1.105 26 I CA 0.793 62.035 61.300 -0.096 0.000 1.436 26 I CB 0.356 38.324 38.000 -0.053 0.000 1.139 26 I HN 0.776 nan 8.210 nan 0.000 0.438 27 S N -0.294 115.306 115.700 -0.168 0.000 2.579 27 S HA 0.406 4.877 4.470 0.001 0.000 0.272 27 S C -0.807 173.676 174.600 -0.196 0.000 1.141 27 S CA -0.835 57.284 58.200 -0.134 0.000 0.843 27 S CB 2.147 65.309 63.200 -0.063 0.000 1.122 27 S HN 0.268 nan 8.310 nan 0.000 0.468 28 N N 0.638 119.249 118.700 -0.147 0.000 2.581 28 N HA 0.278 5.018 4.740 0.001 0.000 0.279 28 N C -1.778 173.675 175.510 -0.094 0.000 1.124 28 N CA -0.235 52.720 53.050 -0.158 0.000 0.833 28 N CB 0.884 39.258 38.487 -0.188 0.000 1.338 28 N HN 0.582 nan 8.380 nan 0.000 0.533 29 E N 3.014 123.186 120.200 -0.047 0.000 2.222 29 E HA 0.414 4.764 4.350 0.001 0.000 0.267 29 E C -2.631 173.956 176.600 -0.022 0.000 0.884 29 E CA -1.816 54.571 56.400 -0.022 0.000 0.764 29 E CB 2.397 32.105 29.700 0.014 0.000 1.169 29 E HN 0.471 nan 8.360 nan 0.000 0.413 30 P HA 0.198 nan 4.420 nan 0.000 0.276 30 P C 0.301 177.567 177.300 -0.058 0.000 1.230 30 P CA -0.115 62.953 63.100 -0.053 0.000 0.776 30 P CB 1.104 32.770 31.700 -0.056 0.000 0.888 31 L N 1.915 123.091 121.223 -0.078 0.000 2.609 31 L HA 0.148 4.488 4.340 0.001 0.000 0.230 31 L C 0.668 177.475 176.870 -0.106 0.000 1.087 31 L CA 0.103 54.861 54.840 -0.137 0.000 0.874 31 L CB 0.309 42.222 42.059 -0.243 0.000 1.114 31 L HN 0.099 nan 8.230 nan 0.000 0.488 32 V N 1.968 121.841 119.914 -0.068 0.000 2.408 32 V HA 0.164 4.284 4.120 0.001 0.000 0.267 32 V C 0.420 176.488 176.094 -0.043 0.000 1.047 32 V CA -0.575 61.695 62.300 -0.050 0.000 0.937 32 V CB 0.786 32.591 31.823 -0.029 0.000 0.999 32 V HN 0.086 nan 8.190 nan 0.000 0.472 33 K N 3.511 123.886 120.400 -0.042 0.000 2.107 33 K HA 0.251 4.572 4.320 0.001 0.000 0.251 33 K C 0.581 177.164 176.600 -0.028 0.000 1.012 33 K CA -0.412 55.855 56.287 -0.033 0.000 0.920 33 K CB 0.889 33.371 32.500 -0.031 0.000 1.033 33 K HN 0.915 nan 8.250 nan 0.000 0.478 34 E N -0.574 119.613 120.200 -0.022 0.000 2.481 34 E HA 0.074 4.425 4.350 0.001 0.000 0.263 34 E C 0.566 177.155 176.600 -0.018 0.000 0.992 34 E CA 0.458 56.847 56.400 -0.017 0.000 0.938 34 E CB -0.056 29.636 29.700 -0.014 0.000 0.933 34 E HN 0.743 nan 8.360 nan 0.000 0.453 35 G N 1.970 110.762 108.800 -0.014 0.000 2.179 35 G HA2 -0.246 3.715 3.960 0.001 0.000 0.260 35 G HA3 -0.246 3.715 3.960 0.001 0.000 0.260 35 G C 0.461 175.350 174.900 -0.018 0.000 0.977 35 G CA -0.078 45.013 45.100 -0.014 0.000 0.641 35 G HN 0.958 nan 8.290 nan 0.000 0.533 36 G N -0.749 108.040 108.800 -0.020 0.000 2.528 36 G HA2 0.631 4.592 3.960 0.001 0.000 0.289 36 G HA3 0.631 4.592 3.960 0.001 0.000 0.289 36 G C -0.051 174.845 174.900 -0.006 0.000 1.192 36 G CA -0.840 44.247 45.100 -0.022 0.000 0.921 36 G HN 0.603 nan 8.290 nan 0.000 0.512 37 I N 1.169 121.738 120.570 -0.002 0.000 2.336 37 I HA 0.519 4.690 4.170 0.001 0.000 0.292 37 I C 0.956 177.091 176.117 0.030 0.000 0.991 37 I CA 0.387 61.697 61.300 0.017 0.000 1.227 37 I CB 0.956 38.969 38.000 0.021 0.000 1.366 37 I HN 0.998 nan 8.210 nan 0.000 0.466 38 G N 6.324 115.150 108.800 0.044 0.000 2.741 38 G HA2 -0.195 3.766 3.960 0.001 0.000 0.222 38 G HA3 -0.195 3.766 3.960 0.001 0.000 0.222 38 G C -0.863 174.066 174.900 0.048 0.000 1.364 38 G CA -0.781 44.357 45.100 0.064 0.000 0.866 38 G HN 0.568 nan 8.290 nan 0.000 0.555 39 I N -0.263 120.343 120.570 0.061 0.000 2.466 39 I HA 0.549 4.719 4.170 0.001 0.000 0.289 39 I C -0.203 175.936 176.117 0.037 0.000 1.026 39 I CA -0.971 60.348 61.300 0.032 0.000 1.078 39 I CB 2.186 40.203 38.000 0.028 0.000 1.249 39 I HN 0.447 nan 8.210 nan 0.000 0.429 40 V N 5.729 125.649 119.914 0.010 0.000 2.525 40 V HA 0.445 4.566 4.120 0.001 0.000 0.299 40 V C -0.652 175.431 176.094 -0.017 0.000 1.034 40 V CA -0.707 61.602 62.300 0.016 0.000 0.863 40 V CB 1.840 33.679 31.823 0.027 0.000 0.999 40 V HN 0.571 nan 8.190 nan 0.000 0.423 41 Q N 1.868 121.658 119.800 -0.017 0.000 2.342 41 Q HA 0.466 4.806 4.340 0.001 0.000 0.267 41 Q C -0.980 175.022 176.000 0.003 0.000 1.038 41 Q CA -0.758 55.025 55.803 -0.033 0.000 0.832 41 Q CB 2.662 31.350 28.738 -0.084 0.000 1.323 41 Q HN 0.845 nan 8.270 nan 0.000 0.448 42 H N 1.780 120.810 119.070 -0.068 0.000 2.640 42 H HA 0.477 5.034 4.556 0.001 0.000 0.297 42 H C -0.848 174.419 175.328 -0.102 0.000 1.073 42 H CA -0.144 55.888 56.048 -0.028 0.000 1.305 42 H CB 0.109 29.898 29.762 0.046 0.000 1.404 42 H HN 0.423 nan 8.280 nan 0.000 0.459 43 I N 5.161 125.493 120.570 -0.398 0.000 2.389 43 I HA 0.257 4.428 4.170 0.001 0.000 0.288 43 I C -0.340 175.392 176.117 -0.643 0.000 0.999 43 I CA -0.725 60.279 61.300 -0.493 0.000 1.129 43 I CB 1.515 39.203 38.000 -0.519 0.000 1.288 43 I HN 0.434 nan 8.210 nan 0.000 0.444 44 K N 6.253 126.314 120.400 -0.565 0.000 2.206 44 K HA 0.635 4.956 4.320 0.001 0.000 0.264 44 K C -1.525 174.760 176.600 -0.525 0.000 0.967 44 K CA -0.417 55.640 56.287 -0.383 0.000 0.844 44 K CB 1.069 33.495 32.500 -0.122 0.000 1.099 44 K HN 0.319 nan 8.250 nan 0.000 0.441 45 F N 1.464 121.380 119.950 -0.056 0.000 2.508 45 F HA 0.223 4.751 4.527 0.000 0.000 0.325 45 F C 0.332 176.151 175.800 0.032 0.000 1.090 45 F CA -0.974 57.013 58.000 -0.021 0.000 0.945 45 F CB 1.332 40.316 39.000 -0.027 0.000 1.156 45 F HN 0.437 nan 8.300 nan 0.000 0.463 46 D N 2.490 123.031 120.400 0.235 0.000 2.317 46 D HA 0.217 4.857 4.640 0.001 0.000 0.252 46 D C 0.398 176.874 176.300 0.293 0.000 1.174 46 D CA 0.210 54.327 54.000 0.196 0.000 0.866 46 D CB 1.049 41.932 40.800 0.139 0.000 1.127 46 D HN 0.537 nan 8.370 nan 0.000 0.467 47 L N 2.768 124.120 121.223 0.215 0.000 2.607 47 L HA 0.068 4.408 4.340 0.001 0.000 0.228 47 L C 1.070 177.996 176.870 0.093 0.000 1.123 47 L CA -0.024 54.885 54.840 0.116 0.000 0.890 47 L CB -0.122 41.921 42.059 -0.027 0.000 1.103 47 L HN 0.407 nan 8.230 nan 0.000 0.468 48 T N -2.259 112.399 114.554 0.172 0.000 2.918 48 T HA 0.402 4.752 4.350 0.001 0.000 0.302 48 T C 1.279 176.106 174.700 0.212 0.000 1.045 48 T CA 0.353 62.534 62.100 0.135 0.000 1.114 48 T CB 1.589 70.519 68.868 0.103 0.000 0.965 48 T HN 0.390 nan 8.240 nan 0.000 0.540 49 G N 1.065 109.961 108.800 0.160 0.000 2.195 49 G HA2 0.077 4.037 3.960 0.001 0.000 0.246 49 G HA3 0.077 4.037 3.960 0.001 0.000 0.246 49 G C 0.335 175.398 174.900 0.272 0.000 0.984 49 G CA -0.012 45.207 45.100 0.198 0.000 0.633 49 G HN 1.461 nan 8.290 nan 0.000 0.525 50 G N -0.571 108.335 108.800 0.176 0.000 2.798 50 G HA2 0.605 4.565 3.960 0.001 0.000 0.286 50 G HA3 0.605 4.565 3.960 0.001 0.000 0.286 50 G C 0.099 174.963 174.900 -0.060 0.000 1.389 50 G CA 0.348 45.481 45.100 0.054 0.000 0.894 50 G HN 0.805 nan 8.290 nan 0.000 0.488 51 N N -0.202 118.529 118.700 0.052 0.000 2.328 51 N HA 0.098 4.838 4.740 0.001 0.000 0.247 51 N C -0.042 175.486 175.510 0.030 0.000 1.165 51 N CA -0.463 52.596 53.050 0.017 0.000 0.873 51 N CB 0.512 39.004 38.487 0.007 0.000 1.125 51 N HN 0.299 nan 8.380 nan 0.000 0.513 52 L N 1.232 122.454 121.223 -0.002 0.000 2.562 52 L HA 0.162 4.503 4.340 0.001 0.000 0.271 52 L C -0.173 176.727 176.870 0.051 0.000 1.167 52 L CA 0.684 55.546 54.840 0.036 0.000 0.917 52 L CB 0.014 41.973 42.059 -0.167 0.000 1.187 52 L HN 0.083 nan 8.230 nan 0.000 0.482 53 K N 4.657 125.107 120.400 0.082 0.000 2.340 53 K HA 0.685 5.006 4.320 0.001 0.000 0.244 53 K C -1.598 175.089 176.600 0.144 0.000 0.973 53 K CA -0.692 55.623 56.287 0.047 0.000 0.828 53 K CB 2.255 34.727 32.500 -0.046 0.000 1.226 53 K HN 0.560 nan 8.250 nan 0.000 0.437 54 Y N -1.077 119.181 120.300 -0.070 0.000 2.689 54 Y HA 0.618 5.168 4.550 0.001 0.000 0.333 54 Y C -1.116 174.726 175.900 -0.096 0.000 1.208 54 Y CA -1.502 56.556 58.100 -0.070 0.000 1.055 54 Y CB 0.644 39.066 38.460 -0.064 0.000 1.304 54 Y HN 0.532 nan 8.280 nan 0.000 0.455 55 I N -1.395 119.188 120.570 0.021 0.000 3.206 55 I HA 0.751 4.921 4.170 0.001 0.000 0.313 55 I C -0.956 175.180 176.117 0.032 0.000 1.103 55 I CA -1.560 59.689 61.300 -0.085 0.000 0.985 55 I CB 2.105 40.039 38.000 -0.109 0.000 1.240 55 I HN 0.570 nan 8.210 nan 0.000 0.464 56 E N 1.509 121.689 120.200 -0.034 0.000 2.414 56 E HA 0.420 4.771 4.350 0.001 0.000 0.263 56 E C 0.792 177.439 176.600 0.079 0.000 1.000 56 E CA 1.326 57.725 56.400 -0.000 0.000 0.914 56 E CB 0.489 30.186 29.700 -0.004 0.000 0.948 56 E HN 0.988 nan 8.360 nan 0.000 0.444 57 G N 2.073 110.881 108.800 0.014 0.000 2.194 57 G HA2 -0.291 3.670 3.960 0.001 0.000 0.236 57 G HA3 -0.291 3.670 3.960 0.001 0.000 0.236 57 G C 0.236 175.170 174.900 0.057 0.000 0.987 57 G CA -0.032 45.117 45.100 0.081 0.000 0.635 57 G HN 0.450 nan 8.290 nan 0.000 0.520 58 Q N 0.142 119.966 119.800 0.040 0.000 2.237 58 Q HA 0.704 5.045 4.340 0.001 0.000 0.219 58 Q C -0.095 175.896 176.000 -0.016 0.000 0.999 58 Q CA 0.021 55.844 55.803 0.032 0.000 0.959 58 Q CB 1.241 30.012 28.738 0.056 0.000 1.173 58 Q HN 0.254 nan 8.270 nan 0.000 0.527 59 S N -0.049 115.636 115.700 -0.024 0.000 2.638 59 S HA 0.710 5.181 4.470 0.001 0.000 0.302 59 S C -0.680 173.880 174.600 -0.067 0.000 1.096 59 S CA -0.753 57.414 58.200 -0.055 0.000 0.953 59 S CB 1.045 64.212 63.200 -0.055 0.000 1.107 59 S HN 0.519 nan 8.310 nan 0.000 0.503 60 I N -1.346 119.178 120.570 -0.077 0.000 2.892 60 I HA 0.924 5.095 4.170 0.001 0.000 0.306 60 I C 0.135 176.235 176.117 -0.028 0.000 1.078 60 I CA -1.166 60.090 61.300 -0.074 0.000 1.032 60 I CB 1.652 39.563 38.000 -0.148 0.000 1.229 60 I HN 0.652 nan 8.210 nan 0.000 0.435 61 G N 4.400 113.187 108.800 -0.022 0.000 2.400 61 G HA2 0.638 4.598 3.960 0.001 0.000 0.301 61 G HA3 0.638 4.598 3.960 0.001 0.000 0.301 61 G C -0.645 174.262 174.900 0.012 0.000 1.154 61 G CA -0.512 44.593 45.100 0.008 0.000 0.852 61 G HN 0.441 nan 8.290 nan 0.000 0.511 62 I N 1.804 122.426 120.570 0.088 0.000 2.465 62 I HA 0.336 4.507 4.170 0.001 0.000 0.291 62 I C -0.332 175.837 176.117 0.085 0.000 1.014 62 I CA -0.797 60.541 61.300 0.063 0.000 1.093 62 I CB 1.838 39.891 38.000 0.087 0.000 1.267 62 I HN 0.315 nan 8.210 nan 0.000 0.431 63 I N 8.151 128.743 120.570 0.037 0.000 2.306 63 I HA 0.257 4.428 4.170 0.001 0.000 0.288 63 I C -2.073 174.010 176.117 -0.057 0.000 1.036 63 I CA -1.622 59.677 61.300 -0.000 0.000 1.221 63 I CB 1.302 39.289 38.000 -0.022 0.000 1.385 63 I HN 0.265 nan 8.210 nan 0.000 0.472 64 P HA 0.307 nan 4.420 nan 0.000 0.277 64 P C -2.601 174.446 177.300 -0.421 0.000 1.240 64 P CA -1.540 61.290 63.100 -0.450 0.000 0.798 64 P CB 0.152 31.696 31.700 -0.261 0.000 0.979 65 P HA 0.338 nan 4.420 nan 0.000 0.276 65 P C 0.297 177.467 177.300 -0.216 0.000 1.261 65 P CA 0.548 63.459 63.100 -0.315 0.000 0.800 65 P CB 0.183 31.708 31.700 -0.292 0.000 1.066 66 G N -1.338 107.382 108.800 -0.132 0.000 2.655 66 G HA2 0.122 4.082 3.960 0.001 0.000 0.680 66 G HA3 0.122 4.082 3.960 0.001 0.000 0.680 66 G C -0.730 174.130 174.900 -0.067 0.000 1.302 66 G CA -0.344 44.702 45.100 -0.089 0.000 0.872 66 G HN 0.709 nan 8.290 nan 0.000 0.540 67 V N -1.750 118.137 119.914 -0.046 0.000 2.815 67 V HA 0.857 4.977 4.120 0.001 0.000 0.314 67 V C 0.479 176.559 176.094 -0.024 0.000 1.064 67 V CA 0.049 62.329 62.300 -0.033 0.000 0.952 67 V CB 1.731 33.539 31.823 -0.025 0.000 1.020 67 V HN 1.448 nan 8.190 nan 0.000 0.439 68 D N 2.237 122.627 120.400 -0.016 0.000 2.414 68 D HA 0.114 4.754 4.640 0.001 0.000 0.259 68 D C 1.139 177.436 176.300 -0.005 0.000 1.269 68 D CA 0.042 54.038 54.000 -0.007 0.000 1.028 68 D CB 0.516 41.315 40.800 -0.002 0.000 1.093 68 D HN 0.805 nan 8.370 nan 0.000 0.545 69 K N -0.777 119.623 120.400 0.000 0.000 2.211 69 K HA -0.133 4.188 4.320 0.001 0.000 0.204 69 K C 0.643 177.242 176.600 -0.002 0.000 1.047 69 K CA 1.108 57.395 56.287 -0.000 0.000 0.935 69 K CB -0.359 32.144 32.500 0.004 0.000 0.728 69 K HN 0.188 nan 8.250 nan 0.000 0.452 70 N N 0.473 119.172 118.700 -0.002 0.000 2.322 70 N HA 0.055 4.795 4.740 0.001 0.000 0.194 70 N C 0.653 176.160 175.510 -0.005 0.000 1.126 70 N CA 0.887 53.935 53.050 -0.003 0.000 0.845 70 N CB 1.003 39.489 38.487 -0.001 0.000 0.976 70 N HN 0.567 nan 8.380 nan 0.000 0.475 71 G N 0.861 109.656 108.800 -0.008 0.000 2.148 71 G HA2 -0.264 3.697 3.960 0.001 0.000 0.254 71 G HA3 -0.264 3.697 3.960 0.001 0.000 0.254 71 G C -0.080 174.813 174.900 -0.012 0.000 0.981 71 G CA 0.078 45.172 45.100 -0.010 0.000 0.670 71 G HN 0.192 nan 8.290 nan 0.000 0.528 72 K N 0.669 121.063 120.400 -0.011 0.000 2.143 72 K HA 0.459 4.779 4.320 0.001 0.000 0.272 72 K C -2.556 174.033 176.600 -0.017 0.000 1.001 72 K CA -2.162 54.118 56.287 -0.012 0.000 0.915 72 K CB 1.304 33.798 32.500 -0.009 0.000 1.047 72 K HN 0.008 nan 8.250 nan 0.000 0.458 73 P HA -0.048 nan 4.420 nan 0.000 0.265 73 P C -0.244 177.040 177.300 -0.028 0.000 1.187 73 P CA 0.262 63.345 63.100 -0.029 0.000 0.766 73 P CB 0.418 32.102 31.700 -0.027 0.000 0.820 74 E N 2.808 122.985 120.200 -0.038 0.000 2.414 74 E HA 0.023 4.374 4.350 0.001 0.000 0.263 74 E C 0.184 176.769 176.600 -0.026 0.000 1.000 74 E CA 0.383 56.763 56.400 -0.032 0.000 0.914 74 E CB 0.523 30.194 29.700 -0.048 0.000 0.948 74 E HN 0.352 nan 8.360 nan 0.000 0.444 75 K N 1.157 121.549 120.400 -0.013 0.000 2.098 75 K HA 0.269 4.589 4.320 0.001 0.000 0.244 75 K C 0.224 176.822 176.600 -0.003 0.000 1.014 75 K CA -0.833 55.449 56.287 -0.010 0.000 0.917 75 K CB 0.395 32.891 32.500 -0.008 0.000 1.072 75 K HN 0.277 nan 8.250 nan 0.000 0.477 76 L N -0.710 120.512 121.223 -0.001 0.000 2.483 76 L HA 0.305 4.646 4.340 0.001 0.000 0.275 76 L C -0.399 176.470 176.870 -0.001 0.000 1.220 76 L CA 0.053 54.899 54.840 0.010 0.000 0.833 76 L CB 0.274 42.335 42.059 0.004 0.000 1.102 76 L HN 0.308 nan 8.230 nan 0.000 0.490 77 R N 2.525 123.038 120.500 0.022 0.000 2.637 77 R HA 0.713 5.053 4.340 0.001 0.000 0.291 77 R C -0.987 175.191 176.300 -0.205 0.000 0.963 77 R CA -0.593 55.447 56.100 -0.099 0.000 0.901 77 R CB 1.594 31.862 30.300 -0.052 0.000 1.160 77 R HN 0.731 nan 8.270 nan 0.000 0.457 78 L N 3.369 124.355 121.223 -0.394 0.000 2.334 78 L HA 0.464 4.804 4.340 0.001 0.000 0.277 78 L C -0.820 175.608 176.870 -0.736 0.000 1.075 78 L CA -0.410 54.211 54.840 -0.365 0.000 0.804 78 L CB 0.594 42.501 42.059 -0.254 0.000 1.174 78 L HN 0.533 nan 8.230 nan 0.000 0.438 79 Y N 0.291 120.490 120.300 -0.169 0.000 2.421 79 Y HA 0.240 4.790 4.550 0.001 0.000 0.339 79 Y C 0.296 176.099 175.900 -0.162 0.000 0.996 79 Y CA -0.741 57.248 58.100 -0.186 0.000 1.046 79 Y CB 2.097 40.478 38.460 -0.132 0.000 1.226 79 Y HN 0.444 nan 8.280 nan 0.000 0.445 80 S N 3.705 119.383 115.700 -0.037 0.000 2.537 80 S HA 0.221 4.691 4.470 0.001 0.000 0.286 80 S C 0.180 174.744 174.600 -0.059 0.000 1.299 80 S CA -0.349 57.824 58.200 -0.045 0.000 1.067 80 S CB -0.097 63.091 63.200 -0.020 0.000 0.864 80 S HN 0.410 nan 8.310 nan 0.000 0.494 81 I N 2.417 122.921 120.570 -0.109 0.000 2.648 81 I HA 0.071 4.241 4.170 0.001 0.000 0.284 81 I C 1.123 177.138 176.117 -0.171 0.000 1.153 81 I CA -0.048 61.152 61.300 -0.167 0.000 1.426 81 I CB 0.671 38.535 38.000 -0.227 0.000 1.381 81 I HN 0.785 nan 8.210 nan 0.000 0.571 82 A N 4.402 127.117 122.820 -0.174 0.000 2.343 82 A HA 0.181 4.501 4.320 0.001 0.000 0.223 82 A C 0.754 178.172 177.584 -0.275 0.000 1.214 82 A CA 0.060 51.964 52.037 -0.223 0.000 0.900 82 A CB -0.013 18.913 19.000 -0.124 0.000 0.942 82 A HN 0.704 nan 8.150 nan 0.000 0.507 83 S N -0.013 115.599 115.700 -0.146 0.000 2.593 83 S HA 0.544 5.015 4.470 0.001 0.000 0.297 83 S C 0.348 174.975 174.600 0.045 0.000 1.112 83 S CA 0.138 58.306 58.200 -0.053 0.000 1.043 83 S CB 0.979 64.230 63.200 0.085 0.000 1.054 83 S HN 0.612 nan 8.310 nan 0.000 0.516 84 T N -0.750 113.820 114.554 0.028 0.000 2.680 84 T HA 0.128 4.478 4.350 0.001 0.000 0.314 84 T C 1.509 176.164 174.700 -0.075 0.000 1.045 84 T CA -0.121 61.975 62.100 -0.008 0.000 1.025 84 T CB 0.080 68.960 68.868 0.019 0.000 1.000 84 T HN 0.902 nan 8.240 nan 0.000 0.535 85 R N 0.180 120.437 120.500 -0.405 0.000 2.200 85 R HA -0.147 4.193 4.340 0.001 0.000 0.234 85 R C 1.556 177.430 176.300 -0.711 0.000 1.127 85 R CA 1.634 57.207 56.100 -0.879 0.000 0.989 85 R CB -0.771 29.058 30.300 -0.784 0.000 0.869 85 R HN 0.749 nan 8.270 nan 0.000 0.459 86 H N 0.478 119.439 119.070 -0.182 0.000 2.548 86 H HA 0.241 4.797 4.556 0.001 0.000 0.265 86 H C 1.093 176.430 175.328 0.015 0.000 0.969 86 H CA 0.774 56.774 56.048 -0.080 0.000 1.155 86 H CB 0.238 29.980 29.762 -0.034 0.000 1.394 86 H HN 0.513 nan 8.280 nan 0.000 0.570 87 G N 1.325 110.225 108.800 0.166 0.000 2.814 87 G HA2 -0.255 3.706 3.960 0.001 0.000 0.677 87 G HA3 -0.255 3.706 3.960 0.001 0.000 0.677 87 G C 0.194 175.209 174.900 0.192 0.000 1.429 87 G CA -0.058 45.169 45.100 0.212 0.000 0.868 87 G HN 0.227 nan 8.290 nan 0.000 0.553 88 D N 0.063 120.574 120.400 0.185 0.000 2.263 88 D HA -0.027 4.613 4.640 0.001 0.000 0.208 88 D C 1.598 178.000 176.300 0.170 0.000 0.971 88 D CA 1.557 55.681 54.000 0.207 0.000 0.867 88 D CB 0.057 40.988 40.800 0.219 0.000 0.929 88 D HN 0.523 nan 8.370 nan 0.000 0.492 89 D N -0.066 120.413 120.400 0.133 0.000 2.363 89 D HA 0.028 4.668 4.640 0.001 0.000 0.214 89 D C 0.497 176.842 176.300 0.076 0.000 1.093 89 D CA -0.039 54.017 54.000 0.093 0.000 0.837 89 D CB 1.278 42.123 40.800 0.075 0.000 0.948 89 D HN -0.126 nan 8.370 nan 0.000 0.507 90 V N 2.412 122.388 119.914 0.103 0.000 5.479 90 V HA -0.271 3.849 4.120 0.001 0.000 0.289 90 V C 0.599 176.706 176.094 0.021 0.000 0.595 90 V CA 1.546 63.887 62.300 0.068 0.000 0.649 90 V CB -1.872 29.951 31.823 -0.000 0.000 0.390 90 V HN 0.372 nan 8.190 nan 0.000 0.974 91 D N -1.989 118.449 120.400 0.064 0.000 2.500 91 D HA 0.166 4.807 4.640 0.001 0.000 0.217 91 D C 0.511 176.848 176.300 0.063 0.000 1.159 91 D CA 0.353 54.380 54.000 0.044 0.000 0.828 91 D CB 0.162 40.989 40.800 0.045 0.000 1.039 91 D HN 0.486 nan 8.370 nan 0.000 0.512 92 D N 0.465 120.925 120.400 0.100 0.000 2.945 92 D HA -0.185 4.455 4.640 0.001 0.000 0.225 92 D C 0.569 176.908 176.300 0.065 0.000 1.158 92 D CA 0.744 54.793 54.000 0.080 0.000 0.805 92 D CB -0.983 39.861 40.800 0.073 0.000 1.098 92 D HN 0.468 nan 8.370 nan 0.000 0.426 93 K N -0.746 119.705 120.400 0.085 0.000 2.402 93 K HA 0.092 4.413 4.320 0.001 0.000 0.203 93 K C 0.939 177.606 176.600 0.113 0.000 1.077 93 K CA 0.649 56.986 56.287 0.084 0.000 1.051 93 K CB 1.226 33.769 32.500 0.072 0.000 0.907 93 K HN 0.349 nan 8.250 nan 0.000 0.554 94 T N -2.159 112.482 114.554 0.146 0.000 2.838 94 T HA 0.656 5.007 4.350 0.001 0.000 0.292 94 T C -1.113 173.722 174.700 0.225 0.000 1.113 94 T CA -0.801 61.399 62.100 0.167 0.000 1.008 94 T CB 1.859 70.806 68.868 0.132 0.000 1.259 94 T HN 0.034 nan 8.240 nan 0.000 0.520 95 I N 0.344 121.017 120.570 0.171 0.000 2.752 95 I HA 0.631 4.802 4.170 0.001 0.000 0.295 95 I C -1.283 174.884 176.117 0.084 0.000 1.219 95 I CA -0.460 60.872 61.300 0.053 0.000 1.030 95 I CB 2.259 40.121 38.000 -0.231 0.000 1.259 95 I HN 0.853 nan 8.210 nan 0.000 0.423 96 S N 6.441 122.122 115.700 -0.031 0.000 2.536 96 S HA 0.735 5.205 4.470 0.001 0.000 0.298 96 S C -0.868 173.633 174.600 -0.165 0.000 1.083 96 S CA -0.628 57.489 58.200 -0.138 0.000 0.995 96 S CB 1.961 64.997 63.200 -0.273 0.000 1.058 96 S HN 0.419 nan 8.310 nan 0.000 0.488 97 L N 0.953 122.065 121.223 -0.185 0.000 2.323 97 L HA 0.659 5.000 4.340 0.001 0.000 0.265 97 L C -0.765 176.008 176.870 -0.162 0.000 1.012 97 L CA -0.809 53.961 54.840 -0.116 0.000 0.820 97 L CB 1.906 43.952 42.059 -0.022 0.000 1.334 97 L HN 0.723 nan 8.230 nan 0.000 0.427 98 C N 2.780 122.071 119.300 -0.014 0.000 2.362 98 C HA 0.681 5.142 4.460 0.001 0.000 0.309 98 C C -0.471 174.570 174.990 0.085 0.000 1.110 98 C CA -0.368 58.705 59.018 0.092 0.000 1.485 98 C CB -0.186 27.690 27.740 0.226 0.000 1.949 98 C HN 0.474 nan 8.230 nan 0.000 0.419 99 V N 7.257 127.186 119.914 0.025 0.000 2.357 99 V HA 0.507 4.628 4.120 0.001 0.000 0.284 99 V C 0.288 176.426 176.094 0.073 0.000 1.018 99 V CA -0.466 61.849 62.300 0.026 0.000 0.841 99 V CB 1.277 33.011 31.823 -0.148 0.000 0.991 99 V HN 0.816 nan 8.190 nan 0.000 0.437 100 R N 4.014 124.601 120.500 0.145 0.000 2.308 100 R HA 0.315 4.655 4.340 0.001 0.000 0.305 100 R C 0.066 176.463 176.300 0.161 0.000 1.053 100 R CA -0.462 55.724 56.100 0.144 0.000 0.957 100 R CB 0.923 31.328 30.300 0.174 0.000 1.022 100 R HN 0.843 nan 8.270 nan 0.000 0.461 101 Q N 4.465 124.355 119.800 0.149 0.000 2.281 101 Q HA 0.043 4.384 4.340 0.001 0.000 0.267 101 Q C -0.743 175.385 176.000 0.212 0.000 1.053 101 Q CA -0.402 55.516 55.803 0.192 0.000 0.905 101 Q CB 0.749 29.616 28.738 0.216 0.000 1.195 101 Q HN 0.514 nan 8.270 nan 0.000 0.398 102 L N 4.529 125.889 121.223 0.229 0.000 2.410 102 L HA 0.207 4.548 4.340 0.001 0.000 0.273 102 L C -0.815 176.190 176.870 0.224 0.000 1.144 102 L CA 0.950 55.933 54.840 0.238 0.000 0.863 102 L CB 0.767 42.980 42.059 0.255 0.000 1.140 102 L HN 0.778 nan 8.230 nan 0.000 0.463 103 E N 4.447 124.759 120.200 0.187 0.000 2.304 103 E HA 0.470 4.820 4.350 0.001 0.000 0.277 103 E C -1.867 174.783 176.600 0.083 0.000 0.898 103 E CA -0.631 55.772 56.400 0.005 0.000 0.764 103 E CB 1.410 31.133 29.700 0.038 0.000 1.216 103 E HN 0.595 nan 8.360 nan 0.000 0.419 104 Y N 1.391 121.611 120.300 -0.133 0.000 2.840 104 Y HA 0.421 4.971 4.550 0.000 0.000 0.324 104 Y C -0.722 175.124 175.900 -0.090 0.000 1.378 104 Y CA -1.416 56.637 58.100 -0.078 0.000 1.077 104 Y CB 0.255 38.694 38.460 -0.035 0.000 1.361 104 Y HN 0.387 nan 8.280 nan 0.000 0.459 105 K N 0.746 121.281 120.400 0.226 0.000 2.285 105 K HA -0.048 4.273 4.320 0.001 0.000 0.255 105 K C 0.674 177.322 176.600 0.080 0.000 1.000 105 K CA 0.264 56.631 56.287 0.133 0.000 0.887 105 K CB 0.343 32.943 32.500 0.166 0.000 0.997 105 K HN 0.985 nan 8.250 nan 0.000 0.510 106 H N 1.333 120.403 119.070 0.001 0.000 2.289 106 H HA -0.058 4.499 4.556 0.001 0.000 0.296 106 H C -1.027 174.316 175.328 0.024 0.000 1.091 106 H CA 1.401 57.445 56.048 -0.007 0.000 1.274 106 H CB -1.245 28.515 29.762 -0.003 0.000 1.364 106 H HN 0.421 nan 8.280 nan 0.000 0.490 107 P HA -0.022 nan 4.420 nan 0.000 0.188 107 P C -0.524 176.851 177.300 0.125 0.000 1.353 107 P CA 1.061 64.257 63.100 0.160 0.000 1.027 107 P CB -0.641 31.137 31.700 0.130 0.000 1.709 108 E N -0.260 119.975 120.200 0.058 0.000 2.591 108 E HA 0.007 4.357 4.350 0.001 0.000 0.226 108 E C -0.966 175.610 176.600 -0.040 0.000 1.062 108 E CA -0.103 56.340 56.400 0.072 0.000 1.022 108 E CB -0.492 29.377 29.700 0.282 0.000 1.014 108 E HN 0.032 nan 8.360 nan 0.000 0.415 109 S N -0.280 115.361 115.700 -0.098 0.000 3.232 109 S HA 0.037 4.507 4.470 0.001 0.000 0.706 109 S C 0.475 174.957 174.600 -0.197 0.000 0.765 109 S CA 1.462 59.585 58.200 -0.128 0.000 1.402 109 S CB -0.733 62.432 63.200 -0.058 0.000 1.062 109 S HN 1.176 nan 8.310 nan 0.000 0.744 110 G N 2.654 111.291 108.800 -0.270 0.000 2.512 110 G HA2 -0.058 3.903 3.960 0.001 0.000 0.210 110 G HA3 -0.058 3.903 3.960 0.001 0.000 0.210 110 G C -0.098 174.534 174.900 -0.447 0.000 1.295 110 G CA 0.549 45.493 45.100 -0.260 0.000 0.934 110 G HN 0.698 nan 8.290 nan 0.000 0.554 111 E N -0.363 119.693 120.200 -0.240 0.000 3.416 111 E HA 0.367 4.717 4.350 0.001 0.000 0.363 111 E C 1.231 177.718 176.600 -0.189 0.000 0.572 111 E CA 0.764 57.079 56.400 -0.142 0.000 1.746 111 E CB -0.544 29.159 29.700 0.005 0.000 2.273 111 E HN 0.606 nan 8.360 nan 0.000 0.514 112 T N 1.594 116.035 114.554 -0.188 0.000 2.928 112 T HA 0.238 4.589 4.350 0.001 0.000 0.305 112 T C -0.099 174.249 174.700 -0.586 0.000 1.035 112 T CA -0.096 61.778 62.100 -0.378 0.000 1.145 112 T CB 0.617 69.254 68.868 -0.385 0.000 0.963 112 T HN 0.002 nan 8.240 nan 0.000 0.545 113 V N 4.015 123.450 119.914 -0.800 0.000 2.513 113 V HA 0.414 4.535 4.120 0.001 0.000 0.299 113 V C -0.976 174.589 176.094 -0.881 0.000 1.035 113 V CA -0.922 60.880 62.300 -0.829 0.000 0.889 113 V CB 1.067 32.218 31.823 -1.120 0.000 0.988 113 V HN 0.759 nan 8.190 nan 0.000 0.440 114 Y N 1.729 121.893 120.300 -0.227 0.000 2.335 114 Y HA 0.632 5.183 4.550 0.001 0.000 0.338 114 Y C 0.957 176.843 175.900 -0.023 0.000 0.977 114 Y CA -0.597 57.444 58.100 -0.098 0.000 1.114 114 Y CB 1.626 40.042 38.460 -0.073 0.000 1.182 114 Y HN 0.766 nan 8.280 nan 0.000 0.463 115 G N 1.659 110.578 108.800 0.198 0.000 2.380 115 G HA2 0.241 4.202 3.960 0.001 0.000 0.242 115 G HA3 0.241 4.202 3.960 0.001 0.000 0.242 115 G C 0.766 175.770 174.900 0.172 0.000 1.298 115 G CA -0.396 44.823 45.100 0.198 0.000 0.878 115 G HN 0.637 nan 8.290 nan 0.000 0.542 116 V N 2.080 122.077 119.914 0.139 0.000 2.223 116 V HA -0.226 3.894 4.120 0.001 0.000 0.244 116 V C 2.918 179.104 176.094 0.153 0.000 1.045 116 V CA 2.199 64.564 62.300 0.109 0.000 1.000 116 V CB -0.777 31.085 31.823 0.065 0.000 0.635 116 V HN 0.893 nan 8.190 nan 0.000 0.445 117 C N 0.660 120.069 119.300 0.182 0.000 2.440 117 C HA -0.092 4.369 4.460 0.001 0.000 0.278 117 C C 3.344 178.501 174.990 0.278 0.000 1.295 117 C CA 1.324 60.500 59.018 0.263 0.000 1.738 117 C CB -1.050 26.867 27.740 0.295 0.000 1.987 117 C HN 0.789 nan 8.230 nan 0.000 0.492 118 S N -0.646 115.208 115.700 0.256 0.000 2.406 118 S HA -0.130 4.340 4.470 0.001 0.000 0.228 118 S C 1.608 176.308 174.600 0.166 0.000 1.020 118 S CA 1.990 60.310 58.200 0.199 0.000 0.965 118 S CB -0.904 62.442 63.200 0.244 0.000 0.798 118 S HN 0.653 nan 8.310 nan 0.000 0.488 119 T N 1.188 115.849 114.554 0.179 0.000 2.812 119 T HA -0.033 4.317 4.350 0.001 0.000 0.264 119 T C 1.436 176.223 174.700 0.144 0.000 1.042 119 T CA 1.370 63.550 62.100 0.134 0.000 1.140 119 T CB -0.631 68.240 68.868 0.006 0.000 0.870 119 T HN 0.572 nan 8.240 nan 0.000 0.445 120 Y N 2.020 122.336 120.300 0.027 0.000 2.114 120 Y HA -0.144 4.406 4.550 0.000 0.000 0.282 120 Y C 1.928 177.854 175.900 0.042 0.000 1.165 120 Y CA 1.148 59.261 58.100 0.021 0.000 1.148 120 Y CB -0.746 37.723 38.460 0.015 0.000 0.972 120 Y HN 0.129 nan 8.280 nan 0.000 0.504 121 L N -0.328 120.784 121.223 -0.185 0.000 2.027 121 L HA -0.201 4.139 4.340 0.001 0.000 0.206 121 L C 2.665 179.428 176.870 -0.178 0.000 1.074 121 L CA 2.064 56.724 54.840 -0.300 0.000 0.745 121 L CB -1.050 40.868 42.059 -0.236 0.000 0.898 121 L HN 0.410 nan 8.230 nan 0.000 0.433 122 T N -4.432 110.097 114.554 -0.042 0.000 2.929 122 T HA -0.201 4.150 4.350 0.001 0.000 0.271 122 T C 1.461 176.076 174.700 -0.142 0.000 1.085 122 T CA 1.078 63.146 62.100 -0.054 0.000 1.125 122 T CB -0.437 68.444 68.868 0.021 0.000 0.874 122 T HN 0.432 nan 8.240 nan 0.000 0.494 123 H N -0.455 118.545 119.070 -0.116 0.000 2.549 123 H HA 0.444 5.000 4.556 0.000 0.000 0.279 123 H C 0.495 175.745 175.328 -0.130 0.000 1.018 123 H CA -0.557 55.429 56.048 -0.104 0.000 1.175 123 H CB 0.421 30.137 29.762 -0.076 0.000 1.485 123 H HN 0.371 nan 8.280 nan 0.000 0.543 124 I N 2.432 122.928 120.570 -0.122 0.000 2.634 124 I HA -0.063 4.107 4.170 0.001 0.000 0.284 124 I C 0.183 176.217 176.117 -0.138 0.000 1.124 124 I CA -0.073 61.116 61.300 -0.185 0.000 1.417 124 I CB 0.635 38.422 38.000 -0.355 0.000 1.396 124 I HN 0.021 nan 8.210 nan 0.000 0.571 125 E N 8.057 128.199 120.200 -0.097 0.000 2.231 125 E HA 0.361 4.711 4.350 0.001 0.000 0.277 125 E C -2.285 174.262 176.600 -0.089 0.000 0.999 125 E CA -1.990 54.362 56.400 -0.080 0.000 0.827 125 E CB 0.871 30.544 29.700 -0.044 0.000 1.101 125 E HN 0.340 nan 8.360 nan 0.000 0.393 126 P HA 0.019 nan 4.420 nan 0.000 0.265 126 P C 0.724 177.991 177.300 -0.055 0.000 1.187 126 P CA 0.998 64.047 63.100 -0.085 0.000 0.766 126 P CB 0.477 32.134 31.700 -0.072 0.000 0.820 127 G N 1.398 110.170 108.800 -0.046 0.000 2.254 127 G HA2 -0.226 3.734 3.960 0.001 0.000 0.225 127 G HA3 -0.226 3.734 3.960 0.001 0.000 0.225 127 G C 0.364 175.254 174.900 -0.017 0.000 1.003 127 G CA -0.069 45.016 45.100 -0.025 0.000 0.622 127 G HN 0.578 nan 8.290 nan 0.000 0.507 128 S N 1.457 117.145 115.700 -0.020 0.000 2.562 128 S HA 0.428 4.898 4.470 0.001 0.000 0.281 128 S C 0.260 174.871 174.600 0.017 0.000 1.333 128 S CA -0.063 58.137 58.200 0.001 0.000 1.052 128 S CB 1.196 64.396 63.200 -0.001 0.000 0.884 128 S HN 0.490 nan 8.310 nan 0.000 0.506 129 E N 1.175 121.387 120.200 0.019 0.000 2.283 129 E HA 0.432 4.783 4.350 0.001 0.000 0.278 129 E C -0.939 175.690 176.600 0.047 0.000 1.027 129 E CA -0.491 55.909 56.400 0.000 0.000 0.843 129 E CB 1.049 30.724 29.700 -0.042 0.000 1.062 129 E HN 0.244 nan 8.360 nan 0.000 0.401 130 V N 3.069 122.996 119.914 0.022 0.000 2.735 130 V HA 0.240 4.360 4.120 0.001 0.000 0.310 130 V C -0.412 175.632 176.094 -0.082 0.000 1.061 130 V CA -1.070 61.262 62.300 0.053 0.000 0.913 130 V CB 1.960 33.840 31.823 0.095 0.000 1.005 130 V HN 0.574 nan 8.190 nan 0.000 0.428 131 K N 4.574 124.945 120.400 -0.049 0.000 2.285 131 K HA 0.614 4.934 4.320 0.001 0.000 0.286 131 K C -1.002 175.537 176.600 -0.102 0.000 1.072 131 K CA -0.052 56.178 56.287 -0.094 0.000 0.913 131 K CB 0.928 33.394 32.500 -0.056 0.000 1.067 131 K HN 0.493 nan 8.250 nan 0.000 0.479 132 I N 2.378 122.872 120.570 -0.127 0.000 2.474 132 I HA 0.227 4.398 4.170 0.001 0.000 0.294 132 I C 0.362 176.462 176.117 -0.028 0.000 1.005 132 I CA -0.674 60.555 61.300 -0.117 0.000 1.113 132 I CB 2.120 40.034 38.000 -0.143 0.000 1.289 132 I HN 0.637 nan 8.210 nan 0.000 0.436 133 T N 1.428 115.979 114.554 -0.005 0.000 2.930 133 T HA 0.943 5.293 4.350 0.001 0.000 0.290 133 T C -0.011 174.721 174.700 0.053 0.000 1.052 133 T CA -0.167 61.974 62.100 0.069 0.000 1.017 133 T CB 2.209 71.110 68.868 0.055 0.000 1.137 133 T HN 1.155 nan 8.240 nan 0.000 0.511 134 G N 1.232 110.090 108.800 0.097 0.000 2.297 134 G HA2 0.182 4.142 3.960 0.001 0.000 0.209 134 G HA3 0.182 4.142 3.960 0.001 0.000 0.209 134 G C -3.166 171.783 174.900 0.082 0.000 1.267 134 G CA -0.352 44.782 45.100 0.057 0.000 1.127 134 G HN 0.842 nan 8.290 nan 0.000 0.498 135 P HA 0.578 nan 4.420 nan 0.000 0.275 135 P C -0.568 176.746 177.300 0.024 0.000 1.266 135 P CA -0.220 62.897 63.100 0.029 0.000 0.793 135 P CB 1.543 33.281 31.700 0.065 0.000 1.074 136 V N -0.873 119.049 119.914 0.013 0.000 2.841 136 V HA 0.775 4.896 4.120 0.001 0.000 0.310 136 V C 0.134 176.241 176.094 0.022 0.000 1.090 136 V CA 0.010 62.318 62.300 0.013 0.000 0.930 136 V CB 1.219 33.042 31.823 0.000 0.000 1.014 136 V HN 1.097 nan 8.190 nan 0.000 0.425 137 G N 3.437 112.256 108.800 0.032 0.000 3.055 137 G HA2 -0.036 3.924 3.960 0.001 0.000 0.685 137 G HA3 -0.036 3.924 3.960 0.001 0.000 0.685 137 G C -0.579 174.357 174.900 0.061 0.000 1.212 137 G CA -0.384 44.745 45.100 0.049 0.000 0.822 137 G HN 0.728 nan 8.290 nan 0.000 0.610 138 K N 0.349 120.792 120.400 0.072 0.000 2.483 138 K HA 0.166 4.487 4.320 0.001 0.000 0.206 138 K C 1.396 178.072 176.600 0.126 0.000 1.086 138 K CA 0.410 56.747 56.287 0.083 0.000 1.052 138 K CB 1.203 33.739 32.500 0.061 0.000 0.904 138 K HN 0.488 nan 8.250 nan 0.000 0.557 139 E N 0.588 120.874 120.200 0.145 0.000 2.447 139 E HA 0.060 4.410 4.350 0.001 0.000 0.195 139 E C 0.953 177.763 176.600 0.350 0.000 1.028 139 E CA 0.695 57.214 56.400 0.198 0.000 0.876 139 E CB 0.420 30.201 29.700 0.136 0.000 0.885 139 E HN -0.023 nan 8.360 nan 0.000 0.500 140 M N 1.422 121.195 119.600 0.288 0.000 2.778 140 M HA 0.297 4.777 4.480 0.001 0.000 0.359 140 M C -0.655 175.793 176.300 0.248 0.000 1.216 140 M CA -0.159 55.346 55.300 0.342 0.000 0.935 140 M CB 0.183 32.970 32.600 0.312 0.000 1.330 140 M HN 0.048 nan 8.290 nan 0.000 0.516 141 L N 0.885 122.209 121.223 0.168 0.000 2.371 141 L HA 0.363 4.703 4.340 0.001 0.000 0.272 141 L C 0.025 176.814 176.870 -0.135 0.000 1.124 141 L CA -0.759 54.102 54.840 0.035 0.000 0.816 141 L CB 0.756 42.848 42.059 0.056 0.000 1.129 141 L HN 0.112 nan 8.230 nan 0.000 0.448 142 L N 5.367 126.409 121.223 -0.301 0.000 2.349 142 L HA 0.431 4.771 4.340 0.001 0.000 0.275 142 L C -1.950 174.731 176.870 -0.314 0.000 1.115 142 L CA -1.274 53.275 54.840 -0.485 0.000 0.820 142 L CB 0.478 42.175 42.059 -0.604 0.000 1.135 142 L HN 0.354 nan 8.230 nan 0.000 0.445 143 P HA 0.123 nan 4.420 nan 0.000 0.271 143 P C -0.564 176.680 177.300 -0.094 0.000 1.218 143 P CA -0.214 62.761 63.100 -0.207 0.000 0.780 143 P CB 0.693 32.214 31.700 -0.297 0.000 0.901 144 D N -0.522 119.862 120.400 -0.028 0.000 2.348 144 D HA -0.083 4.558 4.640 0.001 0.000 0.216 144 D C 0.348 176.774 176.300 0.210 0.000 0.970 144 D CA 1.031 55.056 54.000 0.042 0.000 0.889 144 D CB -0.068 40.747 40.800 0.025 0.000 0.912 144 D HN 0.422 nan 8.370 nan 0.000 0.524 145 D N 1.110 121.611 120.400 0.168 0.000 2.363 145 D HA 0.000 4.641 4.640 0.001 0.000 0.263 145 D C -1.633 174.792 176.300 0.209 0.000 1.258 145 D CA -1.598 52.499 54.000 0.161 0.000 0.907 145 D CB 1.701 42.579 40.800 0.129 0.000 1.107 145 D HN -0.001 nan 8.370 nan 0.000 0.495 146 P HA -0.003 nan 4.420 nan 0.000 0.233 146 P C 0.305 177.468 177.300 -0.230 0.000 1.167 146 P CA 0.698 63.716 63.100 -0.136 0.000 0.770 146 P CB 0.343 31.894 31.700 -0.249 0.000 0.837 147 E N -0.696 119.444 120.200 -0.099 0.000 2.481 147 E HA 0.264 4.614 4.350 0.001 0.000 0.198 147 E C 0.544 177.143 176.600 -0.001 0.000 1.027 147 E CA -0.433 55.893 56.400 -0.124 0.000 0.900 147 E CB 0.139 29.801 29.700 -0.063 0.000 0.993 147 E HN 0.129 nan 8.360 nan 0.000 0.482 148 A N 1.525 124.418 122.820 0.122 0.000 2.483 148 A HA 0.106 4.427 4.320 0.001 0.000 0.238 148 A C -0.145 177.633 177.584 0.324 0.000 1.070 148 A CA -0.008 52.177 52.037 0.247 0.000 0.770 148 A CB 0.049 19.216 19.000 0.278 0.000 1.008 148 A HN 0.197 nan 8.150 nan 0.000 0.497 149 N N -0.342 118.561 118.700 0.338 0.000 2.498 149 N HA 0.508 5.249 4.740 0.001 0.000 0.287 149 N C -1.297 174.453 175.510 0.400 0.000 1.097 149 N CA -0.517 52.774 53.050 0.403 0.000 0.973 149 N CB 1.793 40.514 38.487 0.389 0.000 1.153 149 N HN 0.330 nan 8.380 nan 0.000 0.472 150 V N 3.028 123.162 119.914 0.366 0.000 2.447 150 V HA 0.357 4.477 4.120 0.001 0.000 0.292 150 V C -0.289 175.964 176.094 0.266 0.000 1.021 150 V CA -0.607 61.872 62.300 0.299 0.000 0.850 150 V CB 0.940 32.835 31.823 0.121 0.000 1.005 150 V HN 0.582 nan 8.190 nan 0.000 0.426 151 I N 5.692 126.435 120.570 0.288 0.000 2.365 151 I HA 0.480 4.650 4.170 0.001 0.000 0.291 151 I C -0.086 176.152 176.117 0.201 0.000 1.004 151 I CA -0.051 61.375 61.300 0.210 0.000 1.311 151 I CB 1.355 39.449 38.000 0.157 0.000 1.401 151 I HN 0.469 nan 8.210 nan 0.000 0.491 152 M N 7.784 127.473 119.600 0.147 0.000 2.142 152 M HA 0.473 4.953 4.480 0.001 0.000 0.299 152 M C -1.222 175.126 176.300 0.079 0.000 0.960 152 M CA -0.317 55.076 55.300 0.154 0.000 0.920 152 M CB 1.703 34.405 32.600 0.171 0.000 1.541 152 M HN 0.345 nan 8.290 nan 0.000 0.429 153 L N 3.327 124.589 121.223 0.065 0.000 2.318 153 L HA 0.901 5.241 4.340 0.001 0.000 0.277 153 L C -0.359 176.567 176.870 0.092 0.000 1.008 153 L CA -0.577 54.296 54.840 0.055 0.000 0.846 153 L CB 1.251 43.321 42.059 0.017 0.000 1.220 153 L HN 0.786 nan 8.230 nan 0.000 0.423 154 A N 1.954 124.865 122.820 0.152 0.000 2.414 154 A HA 0.907 5.227 4.320 0.001 0.000 0.306 154 A C -0.305 177.485 177.584 0.343 0.000 1.054 154 A CA -0.526 51.621 52.037 0.183 0.000 0.724 154 A CB 1.900 20.941 19.000 0.069 0.000 1.267 154 A HN 0.580 nan 8.150 nan 0.000 0.418 155 T N -0.564 114.155 114.554 0.275 0.000 2.861 155 T HA 0.712 5.062 4.350 0.001 0.000 0.287 155 T C 0.820 175.710 174.700 0.316 0.000 1.003 155 T CA 0.294 62.569 62.100 0.292 0.000 0.977 155 T CB 1.165 70.120 68.868 0.145 0.000 0.996 155 T HN 2.584 nan 8.240 nan 0.000 0.448 156 G N 2.901 111.914 108.800 0.355 0.000 2.651 156 G HA2 -0.404 3.556 3.960 0.001 0.000 0.315 156 G HA3 -0.404 3.556 3.960 0.001 0.000 0.315 156 G C 1.231 176.361 174.900 0.384 0.000 1.258 156 G CA 1.693 46.979 45.100 0.310 0.000 1.002 156 G HN 2.015 nan 8.290 nan 0.000 0.551 157 T N -0.705 114.033 114.554 0.308 0.000 3.098 157 T HA 0.245 4.595 4.350 0.001 0.000 0.266 157 T C 2.385 177.259 174.700 0.289 0.000 1.145 157 T CA 1.486 63.768 62.100 0.303 0.000 1.092 157 T CB -0.487 68.572 68.868 0.318 0.000 0.908 157 T HN 1.766 nan 8.240 nan 0.000 0.526 158 G N 1.364 110.329 108.800 0.274 0.000 2.501 158 G HA2 -0.117 3.843 3.960 0.001 0.000 0.220 158 G HA3 -0.117 3.843 3.960 0.001 0.000 0.220 158 G C 1.250 176.186 174.900 0.060 0.000 1.114 158 G CA 0.594 45.804 45.100 0.183 0.000 0.757 158 G HN 0.557 nan 8.290 nan 0.000 0.559 159 I N 1.391 121.974 120.570 0.022 0.000 2.567 159 I HA -0.040 4.131 4.170 0.001 0.000 0.257 159 I C 2.832 178.831 176.117 -0.196 0.000 1.184 159 I CA 0.865 62.030 61.300 -0.225 0.000 1.451 159 I CB -0.226 37.561 38.000 -0.355 0.000 1.089 159 I HN 0.188 nan 8.210 nan 0.000 0.441 160 A N 1.886 124.660 122.820 -0.076 0.000 1.859 160 A HA -0.142 4.178 4.320 0.001 0.000 0.217 160 A C 0.139 177.519 177.584 -0.341 0.000 1.198 160 A CA 2.245 54.191 52.037 -0.152 0.000 0.629 160 A CB -2.325 16.654 19.000 -0.035 0.000 0.830 160 A HN 0.424 nan 8.150 nan 0.000 0.446 161 P HA -0.156 nan 4.420 nan 0.000 0.218 161 P C 1.419 178.010 177.300 -1.181 0.000 1.149 161 P CA 1.257 63.955 63.100 -0.671 0.000 0.817 161 P CB -0.283 31.142 31.700 -0.459 0.000 0.785 162 M N -0.285 118.881 119.600 -0.722 0.000 2.117 162 M HA -0.108 4.373 4.480 0.001 0.000 0.262 162 M C 2.415 178.410 176.300 -0.507 0.000 1.065 162 M CA 1.479 56.457 55.300 -0.535 0.000 1.114 162 M CB -1.855 30.596 32.600 -0.248 0.000 1.361 162 M HN -0.025 nan 8.290 nan 0.000 0.408 163 R N 0.622 120.761 120.500 -0.601 0.000 2.091 163 R HA -0.163 4.177 4.340 0.001 0.000 0.238 163 R C 2.344 178.235 176.300 -0.681 0.000 1.136 163 R CA 2.387 57.983 56.100 -0.841 0.000 0.959 163 R CB -0.372 29.173 30.300 -1.258 0.000 0.856 163 R HN 0.570 nan 8.270 nan 0.000 0.437 164 T N -1.332 112.849 114.554 -0.621 0.000 2.720 164 T HA -0.178 4.172 4.350 0.001 0.000 0.268 164 T C 1.723 176.288 174.700 -0.226 0.000 1.037 164 T CA 1.365 63.221 62.100 -0.406 0.000 1.144 164 T CB -0.500 68.141 68.868 -0.378 0.000 0.864 164 T HN 0.284 nan 8.240 nan 0.000 0.444 165 Y N 1.637 121.775 120.300 -0.270 0.000 2.163 165 Y HA 0.267 4.818 4.550 0.000 0.000 0.288 165 Y C 2.515 178.263 175.900 -0.254 0.000 1.136 165 Y CA -0.181 57.729 58.100 -0.317 0.000 1.147 165 Y CB -1.112 37.094 38.460 -0.423 0.000 0.987 165 Y HN 0.194 nan 8.280 nan 0.000 0.509 166 L N -2.060 119.166 121.223 0.005 0.000 2.156 166 L HA -0.196 4.144 4.340 0.001 0.000 0.208 166 L C 2.458 179.462 176.870 0.222 0.000 1.095 166 L CA 1.008 55.889 54.840 0.068 0.000 0.770 166 L CB -0.527 41.593 42.059 0.102 0.000 0.914 166 L HN 0.357 nan 8.230 nan 0.000 0.439 167 W N 0.459 121.658 121.300 -0.168 0.000 2.379 167 W HA -0.192 4.468 4.660 0.001 0.000 0.307 167 W C 2.856 179.317 176.519 -0.098 0.000 1.200 167 W CA 0.628 57.907 57.345 -0.110 0.000 1.297 167 W CB -0.123 29.270 29.460 -0.112 0.000 1.140 167 W HN 0.155 nan 8.180 nan 0.000 0.507 168 R N 0.429 121.001 120.500 0.119 0.000 2.105 168 R HA -0.196 4.145 4.340 0.001 0.000 0.239 168 R C 2.133 178.424 176.300 -0.016 0.000 1.135 168 R CA 1.799 57.922 56.100 0.038 0.000 0.967 168 R CB -0.459 29.810 30.300 -0.052 0.000 0.861 168 R HN 0.145 nan 8.270 nan 0.000 0.442 169 M N -1.098 118.355 119.600 -0.246 0.000 2.200 169 M HA -0.040 4.440 4.480 0.001 0.000 0.265 169 M C 0.831 176.663 176.300 -0.780 0.000 1.066 169 M CA 1.501 56.379 55.300 -0.704 0.000 1.127 169 M CB 0.232 31.838 32.600 -1.657 0.000 1.379 169 M HN 0.129 nan 8.290 nan 0.000 0.420 170 F N -1.226 118.587 119.950 -0.228 0.000 2.834 170 F HA 0.260 4.788 4.527 0.001 0.000 0.332 170 F C 0.568 176.247 175.800 -0.203 0.000 1.056 170 F CA -0.541 57.249 58.000 -0.350 0.000 1.178 170 F CB 0.222 38.961 39.000 -0.435 0.000 1.037 170 F HN -0.317 nan 8.300 nan 0.000 0.580 171 K N 1.888 122.251 120.400 -0.062 0.000 2.350 171 K HA 0.022 4.342 4.320 0.001 0.000 0.279 171 K C 0.483 177.072 176.600 -0.019 0.000 1.027 171 K CA 0.167 56.381 56.287 -0.122 0.000 0.969 171 K CB 0.795 33.161 32.500 -0.223 0.000 0.954 171 K HN 0.020 nan 8.250 nan 0.000 0.474 172 D N 2.272 122.670 120.400 -0.003 0.000 2.116 172 D HA -0.187 4.454 4.640 0.001 0.000 0.193 172 D C 1.551 177.855 176.300 0.007 0.000 0.998 172 D CA 1.851 55.867 54.000 0.026 0.000 0.836 172 D CB 0.109 40.918 40.800 0.015 0.000 0.951 172 D HN 0.658 nan 8.370 nan 0.000 0.449 173 A N 0.858 123.671 122.820 -0.012 0.000 2.015 173 A HA -0.148 4.172 4.320 0.001 0.000 0.219 173 A C 2.029 179.600 177.584 -0.022 0.000 1.163 173 A CA 1.109 53.135 52.037 -0.018 0.000 0.646 173 A CB -0.194 18.796 19.000 -0.017 0.000 0.806 173 A HN 0.056 nan 8.150 nan 0.000 0.448 174 E N 0.217 120.420 120.200 0.006 0.000 2.047 174 E HA -0.144 4.206 4.350 0.001 0.000 0.191 174 E C 2.228 178.848 176.600 0.035 0.000 0.987 174 E CA 0.887 57.312 56.400 0.041 0.000 0.799 174 E CB -0.354 29.396 29.700 0.084 0.000 0.752 174 E HN 0.597 nan 8.360 nan 0.000 0.449 175 R N 0.573 121.091 120.500 0.029 0.000 2.091 175 R HA -0.095 4.245 4.340 0.001 0.000 0.238 175 R C 2.315 178.628 176.300 0.020 0.000 1.136 175 R CA 1.255 57.374 56.100 0.032 0.000 0.959 175 R CB -0.369 29.953 30.300 0.038 0.000 0.856 175 R HN 0.089 nan 8.270 nan 0.000 0.437 176 A N 1.013 123.836 122.820 0.004 0.000 1.969 176 A HA -0.042 4.279 4.320 0.001 0.000 0.218 176 A C 2.235 179.799 177.584 -0.034 0.000 1.169 176 A CA 1.605 53.635 52.037 -0.011 0.000 0.635 176 A CB -0.312 18.677 19.000 -0.018 0.000 0.810 176 A HN 0.394 nan 8.150 nan 0.000 0.445 177 A N -0.629 122.152 122.820 -0.065 0.000 2.081 177 A HA 0.100 4.420 4.320 0.001 0.000 0.214 177 A C 0.583 178.136 177.584 -0.052 0.000 1.158 177 A CA 0.326 52.279 52.037 -0.139 0.000 0.724 177 A CB -0.019 18.758 19.000 -0.373 0.000 0.826 177 A HN 0.423 nan 8.150 nan 0.000 0.463 178 N N 0.283 119.001 118.700 0.030 0.000 3.012 178 N HA 0.248 4.988 4.740 0.001 0.000 0.270 178 N C -2.495 173.065 175.510 0.083 0.000 1.469 178 N CA -1.363 51.745 53.050 0.097 0.000 0.928 178 N CB 0.909 39.497 38.487 0.169 0.000 1.219 178 N HN 0.074 nan 8.380 nan 0.000 0.492 179 P HA -0.118 nan 4.420 nan 0.000 0.218 179 P C 0.885 178.216 177.300 0.052 0.000 1.148 179 P CA 1.283 64.406 63.100 0.039 0.000 0.822 179 P CB 0.490 32.206 31.700 0.026 0.000 0.784 180 E N -2.442 117.804 120.200 0.076 0.000 2.502 180 E HA -0.049 4.301 4.350 0.001 0.000 0.194 180 E C -0.040 176.654 176.600 0.156 0.000 1.062 180 E CA 0.367 56.819 56.400 0.088 0.000 0.867 180 E CB -0.160 29.585 29.700 0.076 0.000 0.888 180 E HN 0.384 nan 8.360 nan 0.000 0.510 181 Y N 1.905 122.207 120.300 0.004 0.000 2.681 181 Y HA 0.170 4.720 4.550 0.001 0.000 0.347 181 Y C -0.793 175.110 175.900 0.006 0.000 1.029 181 Y CA -0.726 57.377 58.100 0.004 0.000 1.279 181 Y CB 0.509 38.963 38.460 -0.009 0.000 1.096 181 Y HN -0.264 nan 8.280 nan 0.000 0.580 182 Q N 5.827 125.499 119.800 -0.215 0.000 2.466 182 Q HA 0.159 4.499 4.340 0.001 0.000 0.242 182 Q C -0.909 174.890 176.000 -0.335 0.000 1.046 182 Q CA -0.620 55.062 55.803 -0.201 0.000 0.841 182 Q CB 1.049 29.733 28.738 -0.090 0.000 1.193 182 Q HN 0.697 nan 8.270 nan 0.000 0.508 183 F N 3.538 123.103 119.950 -0.642 0.000 2.543 183 F HA -0.002 4.525 4.527 0.001 0.000 0.375 183 F C 1.018 176.631 175.800 -0.312 0.000 1.075 183 F CA 0.558 58.158 58.000 -0.666 0.000 1.225 183 F CB 0.542 39.061 39.000 -0.802 0.000 1.099 183 F HN 0.350 nan 8.300 nan 0.000 0.561 184 K N 3.760 123.612 120.400 -0.913 0.000 2.533 184 K HA 0.361 4.682 4.320 0.001 0.000 0.202 184 K C 0.660 176.868 176.600 -0.654 0.000 1.096 184 K CA -0.043 55.903 56.287 -0.568 0.000 1.056 184 K CB 0.301 32.639 32.500 -0.270 0.000 0.890 184 K HN 0.683 nan 8.250 nan 0.000 0.552 185 G N 1.331 109.332 108.800 -1.330 0.000 2.504 185 G HA2 0.303 4.263 3.960 0.001 0.000 0.257 185 G HA3 0.303 4.263 3.960 0.001 0.000 0.257 185 G C -1.149 173.708 174.900 -0.072 0.000 1.451 185 G CA -0.488 44.247 45.100 -0.608 0.000 1.059 185 G HN 0.194 nan 8.290 nan 0.000 0.550 186 F N 0.015 120.071 119.950 0.176 0.000 2.507 186 F HA 0.678 5.205 4.527 0.000 0.000 0.325 186 F C -0.216 175.907 175.800 0.539 0.000 1.116 186 F CA -0.980 57.230 58.000 0.350 0.000 0.930 186 F CB 2.195 41.310 39.000 0.193 0.000 1.146 186 F HN 0.271 nan 8.300 nan 0.000 0.447 187 S N 5.343 120.985 115.700 -0.096 0.000 2.482 187 S HA 0.452 4.922 4.470 0.001 0.000 0.303 187 S C -2.100 172.288 174.600 -0.353 0.000 1.091 187 S CA -0.443 57.750 58.200 -0.012 0.000 1.057 187 S CB 1.300 64.697 63.200 0.329 0.000 1.031 187 S HN 0.656 nan 8.310 nan 0.000 0.485 188 W N 4.948 126.047 121.300 -0.334 0.000 2.647 188 W HA 0.552 5.212 4.660 0.001 0.000 0.328 188 W C -2.107 174.390 176.519 -0.037 0.000 1.018 188 W CA -1.517 55.645 57.345 -0.305 0.000 1.245 188 W CB 0.779 30.121 29.460 -0.197 0.000 1.356 188 W HN 0.477 nan 8.180 nan 0.000 0.443 189 L N 7.270 128.710 121.223 0.362 0.000 2.272 189 L HA 0.626 4.966 4.340 0.001 0.000 0.289 189 L C -1.184 175.802 176.870 0.193 0.000 1.032 189 L CA -0.477 54.526 54.840 0.272 0.000 0.810 189 L CB 1.440 43.742 42.059 0.405 0.000 1.205 189 L HN 0.087 nan 8.230 nan 0.000 0.422 190 V N 6.399 126.362 119.914 0.083 0.000 2.334 190 V HA 0.408 4.528 4.120 0.001 0.000 0.281 190 V C -0.725 175.535 176.094 0.276 0.000 1.016 190 V CA -0.423 61.939 62.300 0.103 0.000 0.832 190 V CB 0.953 32.735 31.823 -0.068 0.000 0.999 190 V HN 0.599 nan 8.190 nan 0.000 0.439 191 F N 4.008 124.058 119.950 0.168 0.000 2.477 191 F HA 0.826 5.353 4.527 0.001 0.000 0.335 191 F C 0.374 176.316 175.800 0.235 0.000 1.130 191 F CA -1.575 56.560 58.000 0.224 0.000 0.948 191 F CB 1.726 40.919 39.000 0.321 0.000 1.154 191 F HN 0.508 nan 8.300 nan 0.000 0.439 192 G N 5.636 114.582 108.800 0.243 0.000 2.422 192 G HA2 0.599 4.560 3.960 0.001 0.000 0.317 192 G HA3 0.599 4.560 3.960 0.001 0.000 0.317 192 G C -1.471 173.346 174.900 -0.138 0.000 1.210 192 G CA -0.543 44.582 45.100 0.041 0.000 0.930 192 G HN 0.917 nan 8.290 nan 0.000 0.468 193 V N 0.349 120.117 119.914 -0.242 0.000 3.159 193 V HA 0.734 4.854 4.120 0.001 0.000 0.308 193 V C -2.188 173.825 176.094 -0.134 0.000 1.190 193 V CA -2.092 60.074 62.300 -0.223 0.000 1.037 193 V CB 2.301 33.878 31.823 -0.410 0.000 1.060 193 V HN 0.394 nan 8.190 nan 0.000 0.437 194 P HA 0.076 nan 4.420 nan 0.000 0.220 194 P C 0.561 177.806 177.300 -0.092 0.000 1.152 194 P CA 1.624 64.689 63.100 -0.058 0.000 0.812 194 P CB 0.140 31.834 31.700 -0.010 0.000 0.792 195 T N -5.937 108.548 114.554 -0.115 0.000 2.864 195 T HA 0.369 4.719 4.350 0.001 0.000 0.299 195 T C 0.947 175.549 174.700 -0.164 0.000 1.166 195 T CA -0.362 61.669 62.100 -0.115 0.000 1.007 195 T CB 1.073 69.895 68.868 -0.076 0.000 1.219 195 T HN -0.312 nan 8.240 nan 0.000 0.506 196 T N 2.073 116.534 114.554 -0.153 0.000 2.720 196 T HA 0.028 4.378 4.350 0.001 0.000 0.268 196 T C -1.036 173.576 174.700 -0.145 0.000 1.037 196 T CA 1.822 63.811 62.100 -0.185 0.000 1.144 196 T CB -1.343 67.443 68.868 -0.137 0.000 0.864 196 T HN 0.553 nan 8.240 nan 0.000 0.444 197 P HA -0.014 nan 4.420 nan 0.000 0.219 197 P C 0.690 177.940 177.300 -0.082 0.000 1.146 197 P CA 1.032 64.088 63.100 -0.074 0.000 0.808 197 P CB -0.237 31.432 31.700 -0.052 0.000 0.779 198 N N -1.090 117.547 118.700 -0.106 0.000 2.461 198 N HA 0.068 4.808 4.740 0.001 0.000 0.188 198 N C 0.195 175.614 175.510 -0.151 0.000 1.134 198 N CA -0.035 52.951 53.050 -0.106 0.000 0.878 198 N CB -0.444 37.983 38.487 -0.099 0.000 0.972 198 N HN 0.143 nan 8.380 nan 0.000 0.456 199 I N 2.294 122.753 120.570 -0.186 0.000 2.460 199 I HA -0.020 4.150 4.170 0.001 0.000 0.297 199 I C -0.168 175.988 176.117 0.064 0.000 1.139 199 I CA -0.075 61.123 61.300 -0.169 0.000 1.340 199 I CB -0.137 37.703 38.000 -0.267 0.000 1.444 199 I HN -0.011 nan 8.210 nan 0.000 0.557 200 L N 7.811 129.154 121.223 0.200 0.000 2.499 200 L HA 0.006 4.346 4.340 0.001 0.000 0.273 200 L C 0.237 177.205 176.870 0.163 0.000 1.195 200 L CA -0.154 54.699 54.840 0.023 0.000 0.882 200 L CB -0.401 41.666 42.059 0.014 0.000 1.133 200 L HN 0.587 nan 8.230 nan 0.000 0.483 201 Y N 0.596 121.008 120.300 0.187 0.000 4.409 201 Y HA -0.340 4.210 4.550 0.001 0.000 0.228 201 Y C 1.723 177.783 175.900 0.267 0.000 1.108 201 Y CA 0.995 59.215 58.100 0.201 0.000 1.955 201 Y CB -1.952 36.614 38.460 0.177 0.000 1.615 201 Y HN 0.634 nan 8.280 nan 0.000 0.665 202 K N 0.727 121.314 120.400 0.312 0.000 2.034 202 K HA -0.304 4.016 4.320 0.001 0.000 0.214 202 K C 1.583 178.352 176.600 0.281 0.000 1.051 202 K CA 2.410 58.879 56.287 0.305 0.000 0.931 202 K CB -0.047 32.546 32.500 0.154 0.000 0.715 202 K HN 0.495 nan 8.250 nan 0.000 0.446 203 E N 0.545 120.868 120.200 0.206 0.000 2.077 203 E HA -0.174 4.176 4.350 0.001 0.000 0.193 203 E C 1.906 178.602 176.600 0.161 0.000 0.989 203 E CA 1.715 58.209 56.400 0.158 0.000 0.800 203 E CB 0.014 29.780 29.700 0.111 0.000 0.746 203 E HN 0.417 nan 8.360 nan 0.000 0.452 204 E N 0.013 120.337 120.200 0.208 0.000 2.106 204 E HA -0.111 4.240 4.350 0.001 0.000 0.192 204 E C 2.078 178.753 176.600 0.126 0.000 0.984 204 E CA 0.596 57.074 56.400 0.128 0.000 0.806 204 E CB -0.060 29.756 29.700 0.194 0.000 0.750 204 E HN 0.202 nan 8.360 nan 0.000 0.458 205 L N 0.891 122.300 121.223 0.309 0.000 2.017 205 L HA -0.205 4.136 4.340 0.001 0.000 0.208 205 L C 2.290 179.351 176.870 0.319 0.000 1.073 205 L CA 1.324 56.370 54.840 0.344 0.000 0.745 205 L CB -0.305 42.048 42.059 0.490 0.000 0.894 205 L HN 0.116 nan 8.230 nan 0.000 0.432 206 E N -0.287 120.079 120.200 0.277 0.000 2.106 206 E HA -0.264 4.087 4.350 0.001 0.000 0.192 206 E C 2.049 178.727 176.600 0.129 0.000 0.984 206 E CA 1.051 57.576 56.400 0.209 0.000 0.806 206 E CB 0.000 29.823 29.700 0.203 0.000 0.750 206 E HN 0.452 nan 8.360 nan 0.000 0.458 207 E N 1.053 121.306 120.200 0.089 0.000 2.077 207 E HA -0.213 4.138 4.350 0.001 0.000 0.193 207 E C 2.056 178.661 176.600 0.008 0.000 0.989 207 E CA 0.979 57.394 56.400 0.026 0.000 0.800 207 E CB -0.044 29.649 29.700 -0.010 0.000 0.746 207 E HN 0.228 nan 8.360 nan 0.000 0.452 208 I N 0.879 121.444 120.570 -0.008 0.000 2.163 208 I HA -0.314 3.856 4.170 0.001 0.000 0.243 208 I C 2.899 179.059 176.117 0.072 0.000 1.085 208 I CA 1.562 62.825 61.300 -0.061 0.000 1.347 208 I CB -0.416 37.383 38.000 -0.334 0.000 1.044 208 I HN 0.306 nan 8.210 nan 0.000 0.408 209 Q N 0.544 120.500 119.800 0.261 0.000 2.084 209 Q HA -0.308 4.032 4.340 0.001 0.000 0.202 209 Q C 2.232 178.273 176.000 0.068 0.000 0.978 209 Q CA 1.799 57.740 55.803 0.230 0.000 0.844 209 Q CB 0.002 28.810 28.738 0.116 0.000 0.898 209 Q HN 0.381 nan 8.270 nan 0.000 0.426 210 Q N 0.534 120.358 119.800 0.039 0.000 2.084 210 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 210 Q C 1.744 177.707 176.000 -0.062 0.000 0.978 210 Q CA 1.840 57.637 55.803 -0.009 0.000 0.844 210 Q CB 0.045 28.780 28.738 -0.005 0.000 0.898 210 Q HN 0.211 nan 8.270 nan 0.000 0.426 211 K N -1.542 118.801 120.400 -0.095 0.000 2.116 211 K HA -0.062 4.259 4.320 0.001 0.000 0.203 211 K C -0.213 176.104 176.600 -0.472 0.000 1.052 211 K CA 0.712 56.833 56.287 -0.277 0.000 0.952 211 K CB 0.281 32.615 32.500 -0.277 0.000 0.729 211 K HN 0.171 nan 8.250 nan 0.000 0.446 212 Y N 0.517 120.762 120.300 -0.093 0.000 2.553 212 Y HA 0.245 4.795 4.550 0.001 0.000 0.369 212 Y C -2.025 173.860 175.900 -0.024 0.000 0.964 212 Y CA -2.209 55.844 58.100 -0.079 0.000 1.156 212 Y CB 1.260 39.566 38.460 -0.257 0.000 1.218 212 Y HN 0.146 nan 8.280 nan 0.000 0.630 213 P HA -0.119 nan 4.420 nan 0.000 0.223 213 P C 0.413 177.767 177.300 0.089 0.000 1.151 213 P CA 1.461 64.591 63.100 0.049 0.000 0.787 213 P CB 0.608 32.306 31.700 -0.002 0.000 0.788 214 D N -0.820 119.660 120.400 0.134 0.000 2.349 214 D HA 0.046 4.687 4.640 0.001 0.000 0.214 214 D C 0.838 177.323 176.300 0.308 0.000 1.063 214 D CA 0.407 54.496 54.000 0.148 0.000 0.847 214 D CB 0.008 40.859 40.800 0.086 0.000 0.933 214 D HN 0.302 nan 8.370 nan 0.000 0.513 215 N N -0.768 118.169 118.700 0.396 0.000 2.210 215 N HA 0.081 4.821 4.740 0.001 0.000 0.203 215 N C -0.599 175.249 175.510 0.563 0.000 1.175 215 N CA -0.167 53.217 53.050 0.557 0.000 0.894 215 N CB 1.102 39.960 38.487 0.618 0.000 1.041 215 N HN -0.075 nan 8.380 nan 0.000 0.506 216 F N 1.491 121.506 119.950 0.108 0.000 2.585 216 F HA 0.471 4.998 4.527 0.001 0.000 0.319 216 F C -1.119 174.638 175.800 -0.073 0.000 1.165 216 F CA -1.186 56.749 58.000 -0.108 0.000 0.949 216 F CB 1.261 40.032 39.000 -0.382 0.000 1.218 216 F HN -0.303 nan 8.300 nan 0.000 0.453 217 R N 6.192 126.200 120.500 -0.821 0.000 2.445 217 R HA 0.734 5.075 4.340 0.001 0.000 0.308 217 R C -2.172 173.509 176.300 -1.031 0.000 0.961 217 R CA -0.881 54.736 56.100 -0.805 0.000 0.862 217 R CB 1.597 31.467 30.300 -0.716 0.000 1.144 217 R HN 0.705 nan 8.270 nan 0.000 0.447 218 L N 3.461 124.223 121.223 -0.769 0.000 2.319 218 L HA 0.495 4.836 4.340 0.001 0.000 0.281 218 L C -1.352 175.331 176.870 -0.313 0.000 1.005 218 L CA 0.150 54.676 54.840 -0.523 0.000 0.828 218 L CB 2.102 43.897 42.059 -0.439 0.000 1.227 218 L HN 0.660 nan 8.230 nan 0.000 0.415 219 T N 4.689 119.178 114.554 -0.109 0.000 2.824 219 T HA 0.540 4.891 4.350 0.001 0.000 0.282 219 T C -1.135 173.565 174.700 0.000 0.000 0.993 219 T CA -0.173 61.920 62.100 -0.012 0.000 0.967 219 T CB 0.736 69.754 68.868 0.249 0.000 0.960 219 T HN 0.236 nan 8.240 nan 0.000 0.441 220 Y N 1.171 121.566 120.300 0.159 0.000 2.387 220 Y HA 0.653 5.203 4.550 0.001 0.000 0.330 220 Y C 0.288 176.235 175.900 0.077 0.000 1.133 220 Y CA -1.660 56.509 58.100 0.114 0.000 1.152 220 Y CB 1.420 39.918 38.460 0.065 0.000 1.215 220 Y HN 0.746 nan 8.280 nan 0.000 0.466 221 A N 4.430 127.381 122.820 0.217 0.000 2.323 221 A HA 0.684 5.004 4.320 0.001 0.000 0.305 221 A C -1.268 176.310 177.584 -0.011 0.000 1.275 221 A CA -0.558 51.534 52.037 0.092 0.000 0.804 221 A CB -0.091 18.965 19.000 0.094 0.000 1.152 221 A HN 0.538 nan 8.150 nan 0.000 0.487 222 I N 3.853 124.393 120.570 -0.051 0.000 2.371 222 I HA 0.135 4.306 4.170 0.001 0.000 0.282 222 I C 1.518 177.541 176.117 -0.157 0.000 1.031 222 I CA -0.077 61.154 61.300 -0.116 0.000 1.180 222 I CB 0.530 38.464 38.000 -0.111 0.000 1.336 222 I HN 0.752 nan 8.210 nan 0.000 0.467 223 S N 5.893 121.462 115.700 -0.217 0.000 2.402 223 S HA -0.091 4.379 4.470 0.001 0.000 0.229 223 S C 1.482 175.962 174.600 -0.200 0.000 1.021 223 S CA 0.662 58.653 58.200 -0.349 0.000 0.974 223 S CB 0.016 62.936 63.200 -0.467 0.000 0.800 223 S HN 0.551 nan 8.310 nan 0.000 0.484 224 R N 1.124 121.552 120.500 -0.119 0.000 2.310 224 R HA 0.317 4.658 4.340 0.001 0.000 0.202 224 R C 0.893 177.154 176.300 -0.065 0.000 0.933 224 R CA 0.465 56.521 56.100 -0.073 0.000 1.054 224 R CB -0.397 29.875 30.300 -0.048 0.000 0.985 224 R HN 0.688 nan 8.270 nan 0.000 0.489 225 E N -0.403 119.752 120.200 -0.076 0.000 2.541 225 E HA 0.125 4.476 4.350 0.001 0.000 0.219 225 E C -0.268 176.305 176.600 -0.046 0.000 0.922 225 E CA 0.066 56.433 56.400 -0.054 0.000 1.095 225 E CB 0.921 30.588 29.700 -0.055 0.000 1.112 225 E HN 0.154 nan 8.360 nan 0.000 0.516 226 Q N 0.611 120.372 119.800 -0.065 0.000 2.389 226 Q HA 0.388 4.729 4.340 0.001 0.000 0.277 226 Q C -1.044 174.914 176.000 -0.071 0.000 1.082 226 Q CA -0.905 54.868 55.803 -0.050 0.000 0.810 226 Q CB 2.234 30.952 28.738 -0.033 0.000 1.374 226 Q HN -0.225 nan 8.270 nan 0.000 0.422 227 K N 1.911 122.285 120.400 -0.043 0.000 2.221 227 K HA 0.334 4.654 4.320 0.001 0.000 0.258 227 K C -0.433 176.153 176.600 -0.024 0.000 0.944 227 K CA -0.780 55.483 56.287 -0.040 0.000 0.823 227 K CB 1.322 33.809 32.500 -0.022 0.000 1.113 227 K HN 0.709 nan 8.250 nan 0.000 0.431 228 N N 1.237 119.924 118.700 -0.021 0.000 2.354 228 N HA 0.128 4.868 4.740 0.001 0.000 0.246 228 N C -2.062 173.451 175.510 0.004 0.000 1.285 228 N CA -1.149 51.901 53.050 0.001 0.000 0.925 228 N CB -0.102 38.397 38.487 0.020 0.000 1.174 228 N HN 0.130 nan 8.380 nan 0.000 0.478 229 P HA -0.096 nan 4.420 nan 0.000 0.223 229 P C 0.424 177.728 177.300 0.007 0.000 1.144 229 P CA 1.276 64.378 63.100 0.003 0.000 0.783 229 P CB 0.160 31.860 31.700 -0.001 0.000 0.771 230 Q N -1.908 117.899 119.800 0.012 0.000 2.403 230 Q HA 0.279 4.619 4.340 0.001 0.000 0.203 230 Q C 1.545 177.555 176.000 0.015 0.000 0.932 230 Q CA 0.854 56.666 55.803 0.015 0.000 0.945 230 Q CB -0.555 28.196 28.738 0.022 0.000 1.045 230 Q HN 0.211 nan 8.270 nan 0.000 0.511 231 G N -1.018 107.789 108.800 0.012 0.000 2.175 231 G HA2 -0.220 3.741 3.960 0.001 0.000 0.244 231 G HA3 -0.220 3.741 3.960 0.001 0.000 0.244 231 G C 0.469 175.377 174.900 0.012 0.000 0.982 231 G CA -0.263 44.842 45.100 0.009 0.000 0.641 231 G HN 0.604 nan 8.290 nan 0.000 0.527 232 G N -0.401 108.414 108.800 0.024 0.000 2.599 232 G HA2 0.540 4.500 3.960 0.001 0.000 0.264 232 G HA3 0.540 4.500 3.960 0.001 0.000 0.264 232 G C 0.330 175.230 174.900 -0.000 0.000 1.200 232 G CA -0.506 44.619 45.100 0.041 0.000 0.896 232 G HN 0.536 nan 8.290 nan 0.000 0.536 233 R N -0.560 119.929 120.500 -0.017 0.000 2.623 233 R HA 0.098 4.439 4.340 0.001 0.000 0.271 233 R C 0.323 176.389 176.300 -0.390 0.000 1.043 233 R CA -0.292 55.684 56.100 -0.206 0.000 1.083 233 R CB 0.467 30.611 30.300 -0.260 0.000 0.974 233 R HN 0.450 nan 8.270 nan 0.000 0.436 234 M N 3.505 122.867 119.600 -0.398 0.000 2.184 234 M HA 0.146 4.626 4.480 0.001 0.000 0.351 234 M C -1.535 174.454 176.300 -0.519 0.000 1.395 234 M CA 0.603 55.724 55.300 -0.299 0.000 1.117 234 M CB 0.221 32.736 32.600 -0.141 0.000 1.708 234 M HN 0.358 nan 8.290 nan 0.000 0.468 235 Y N 3.645 123.966 120.300 0.035 0.000 2.630 235 Y HA 0.384 4.934 4.550 -0.000 0.000 0.337 235 Y C 1.154 177.086 175.900 0.054 0.000 1.051 235 Y CA -0.830 57.292 58.100 0.038 0.000 1.121 235 Y CB 0.642 39.120 38.460 0.029 0.000 1.299 235 Y HN 0.713 nan 8.280 nan 0.000 0.498 236 I N -1.360 119.354 120.570 0.241 0.000 2.335 236 I HA -0.287 3.884 4.170 0.001 0.000 0.251 236 I C 1.936 178.131 176.117 0.130 0.000 1.129 236 I CA 1.909 63.307 61.300 0.164 0.000 1.402 236 I CB -0.454 37.639 38.000 0.154 0.000 1.069 236 I HN 0.762 nan 8.210 nan 0.000 0.424 237 Q N 1.133 121.015 119.800 0.136 0.000 2.226 237 Q HA -0.214 4.126 4.340 0.001 0.000 0.204 237 Q C 1.236 177.289 176.000 0.089 0.000 0.975 237 Q CA 1.768 57.630 55.803 0.098 0.000 0.866 237 Q CB -0.540 28.249 28.738 0.085 0.000 0.915 237 Q HN 0.574 nan 8.270 nan 0.000 0.440 238 D N 0.742 121.210 120.400 0.114 0.000 2.149 238 D HA -0.082 4.559 4.640 0.001 0.000 0.201 238 D C 2.034 178.377 176.300 0.072 0.000 0.972 238 D CA 0.687 54.737 54.000 0.083 0.000 0.835 238 D CB -0.023 40.828 40.800 0.085 0.000 0.966 238 D HN 0.225 nan 8.370 nan 0.000 0.476 239 R N 0.789 121.352 120.500 0.105 0.000 2.092 239 R HA -0.035 4.305 4.340 0.001 0.000 0.231 239 R C 2.467 178.861 176.300 0.156 0.000 1.119 239 R CA 0.317 56.514 56.100 0.162 0.000 0.970 239 R CB -0.980 29.434 30.300 0.191 0.000 0.864 239 R HN 0.151 nan 8.270 nan 0.000 0.440 240 V N 1.375 121.334 119.914 0.075 0.000 2.343 240 V HA -0.225 3.896 4.120 0.001 0.000 0.247 240 V C 2.564 178.671 176.094 0.022 0.000 1.051 240 V CA 1.852 64.166 62.300 0.024 0.000 1.036 240 V CB -0.884 30.945 31.823 0.010 0.000 0.654 240 V HN 0.304 nan 8.190 nan 0.000 0.451 241 A N -0.294 122.536 122.820 0.017 0.000 1.883 241 A HA -0.298 4.022 4.320 0.001 0.000 0.217 241 A C 2.303 179.870 177.584 -0.028 0.000 1.186 241 A CA 2.095 54.127 52.037 -0.008 0.000 0.624 241 A CB -0.573 18.427 19.000 -0.000 0.000 0.822 241 A HN 0.634 nan 8.150 nan 0.000 0.444 242 E N -0.957 119.211 120.200 -0.054 0.000 2.118 242 E HA -0.221 4.129 4.350 0.001 0.000 0.195 242 E C 0.733 177.161 176.600 -0.287 0.000 0.992 242 E CA 1.232 57.518 56.400 -0.190 0.000 0.804 242 E CB -0.137 29.407 29.700 -0.261 0.000 0.741 242 E HN 0.777 nan 8.360 nan 0.000 0.458 243 H N -1.208 117.908 119.070 0.077 0.000 2.469 243 H HA 0.309 4.866 4.556 0.001 0.000 0.286 243 H C 1.164 176.538 175.328 0.077 0.000 1.106 243 H CA 0.400 56.528 56.048 0.133 0.000 1.055 243 H CB 0.803 30.706 29.762 0.234 0.000 1.618 243 H HN 0.219 nan 8.280 nan 0.000 0.559 244 A N 0.977 123.852 122.820 0.090 0.000 1.883 244 A HA -0.194 4.126 4.320 0.001 0.000 0.217 244 A C 1.947 179.592 177.584 0.102 0.000 1.186 244 A CA 1.771 53.832 52.037 0.040 0.000 0.624 244 A CB -0.043 18.939 19.000 -0.030 0.000 0.822 244 A HN 0.232 nan 8.150 nan 0.000 0.444 245 D N -0.313 120.161 120.400 0.123 0.000 2.097 245 D HA -0.128 4.513 4.640 0.001 0.000 0.195 245 D C 1.946 178.375 176.300 0.214 0.000 0.989 245 D CA 1.565 55.668 54.000 0.172 0.000 0.827 245 D CB -0.492 40.384 40.800 0.128 0.000 0.966 245 D HN 0.671 nan 8.370 nan 0.000 0.456 246 E N 0.339 120.683 120.200 0.240 0.000 2.077 246 E HA -0.121 4.229 4.350 0.001 0.000 0.193 246 E C 2.383 179.171 176.600 0.313 0.000 0.989 246 E CA 0.496 57.071 56.400 0.292 0.000 0.800 246 E CB -0.091 29.877 29.700 0.446 0.000 0.746 246 E HN 0.243 nan 8.360 nan 0.000 0.452 247 L N 0.326 121.707 121.223 0.264 0.000 2.056 247 L HA -0.137 4.203 4.340 0.001 0.000 0.207 247 L C 2.481 179.452 176.870 0.169 0.000 1.078 247 L CA 1.019 55.960 54.840 0.168 0.000 0.749 247 L CB -0.485 41.575 42.059 0.001 0.000 0.901 247 L HN 0.420 nan 8.230 nan 0.000 0.433 248 W N 1.269 122.541 121.300 -0.046 0.000 2.338 248 W HA -0.253 4.408 4.660 0.001 0.000 0.304 248 W C 2.221 178.725 176.519 -0.024 0.000 1.212 248 W CA 1.506 58.784 57.345 -0.111 0.000 1.264 248 W CB -0.115 29.241 29.460 -0.174 0.000 1.142 248 W HN 0.264 nan 8.180 nan 0.000 0.512 249 Q N 0.608 120.305 119.800 -0.172 0.000 2.096 249 Q HA -0.231 4.109 4.340 0.001 0.000 0.204 249 Q C 2.442 178.337 176.000 -0.175 0.000 0.982 249 Q CA 2.270 57.923 55.803 -0.251 0.000 0.850 249 Q CB -0.574 28.139 28.738 -0.043 0.000 0.901 249 Q HN 0.378 nan 8.270 nan 0.000 0.422 250 L N -0.018 121.204 121.223 -0.001 0.000 2.056 250 L HA -0.179 4.162 4.340 0.001 0.000 0.207 250 L C 2.256 179.160 176.870 0.056 0.000 1.078 250 L CA 0.909 55.806 54.840 0.096 0.000 0.749 250 L CB -0.358 41.869 42.059 0.280 0.000 0.901 250 L HN 0.254 nan 8.230 nan 0.000 0.433 251 I N -0.195 120.387 120.570 0.021 0.000 2.335 251 I HA -0.297 3.873 4.170 0.001 0.000 0.251 251 I C 2.422 178.512 176.117 -0.045 0.000 1.129 251 I CA 1.272 62.623 61.300 0.084 0.000 1.402 251 I CB -0.268 37.862 38.000 0.216 0.000 1.069 251 I HN 0.205 nan 8.210 nan 0.000 0.424 252 K N 0.348 120.515 120.400 -0.388 0.000 2.280 252 K HA -0.144 4.177 4.320 0.001 0.000 0.202 252 K C 0.929 177.496 176.600 -0.054 0.000 1.047 252 K CA 0.340 56.419 56.287 -0.347 0.000 0.942 252 K CB -0.340 31.804 32.500 -0.592 0.000 0.739 252 K HN 0.240 nan 8.250 nan 0.000 0.457 253 N N 2.160 120.851 118.700 -0.016 0.000 2.468 253 N HA -0.084 4.657 4.740 0.001 0.000 0.265 253 N C 0.882 176.439 175.510 0.077 0.000 1.199 253 N CA 0.326 53.401 53.050 0.042 0.000 0.928 253 N CB 1.087 39.615 38.487 0.068 0.000 1.059 253 N HN 0.192 nan 8.380 nan 0.000 0.467 254 Q N 2.909 122.748 119.800 0.066 0.000 2.308 254 Q HA -0.150 4.190 4.340 0.001 0.000 0.209 254 Q C 0.360 176.406 176.000 0.076 0.000 0.985 254 Q CA 1.407 57.245 55.803 0.059 0.000 0.881 254 Q CB -0.037 28.728 28.738 0.046 0.000 0.917 254 Q HN 0.519 nan 8.270 nan 0.000 0.443 255 K N 0.553 121.021 120.400 0.114 0.000 2.358 255 K HA 0.163 4.483 4.320 0.001 0.000 0.197 255 K C -0.272 176.490 176.600 0.271 0.000 1.025 255 K CA 0.032 56.428 56.287 0.181 0.000 1.104 255 K CB 0.829 33.425 32.500 0.161 0.000 0.855 255 K HN 0.084 nan 8.250 nan 0.000 0.531 256 T N 1.453 116.132 114.554 0.209 0.000 2.832 256 T HA 0.166 4.516 4.350 0.001 0.000 0.296 256 T C -0.353 174.478 174.700 0.218 0.000 0.968 256 T CA -0.084 62.176 62.100 0.267 0.000 1.107 256 T CB 0.674 69.681 68.868 0.233 0.000 0.916 256 T HN 0.125 nan 8.240 nan 0.000 0.517 257 H N 1.364 120.570 119.070 0.226 0.000 2.524 257 H HA 0.429 4.985 4.556 0.001 0.000 0.353 257 H C -0.342 175.060 175.328 0.124 0.000 1.136 257 H CA -0.659 55.494 56.048 0.175 0.000 1.193 257 H CB 1.919 31.792 29.762 0.186 0.000 1.558 257 H HN 0.480 nan 8.280 nan 0.000 0.515 258 T N 3.076 117.664 114.554 0.056 0.000 2.829 258 T HA 0.365 4.715 4.350 0.001 0.000 0.280 258 T C -0.964 173.459 174.700 -0.462 0.000 0.999 258 T CA -0.637 61.398 62.100 -0.107 0.000 0.983 258 T CB 0.703 69.459 68.868 -0.188 0.000 0.968 258 T HN 0.314 nan 8.240 nan 0.000 0.446 259 Y N 1.762 121.990 120.300 -0.120 0.000 2.376 259 Y HA 0.649 5.199 4.550 0.001 0.000 0.340 259 Y C -0.017 175.811 175.900 -0.120 0.000 0.965 259 Y CA -1.201 56.848 58.100 -0.084 0.000 1.078 259 Y CB 1.274 39.754 38.460 0.033 0.000 1.193 259 Y HN 0.451 nan 8.280 nan 0.000 0.452 260 I N 3.427 123.986 120.570 -0.019 0.000 2.466 260 I HA 0.512 4.682 4.170 0.001 0.000 0.289 260 I C -1.024 175.125 176.117 0.053 0.000 1.026 260 I CA -0.632 60.660 61.300 -0.014 0.000 1.078 260 I CB 1.673 39.622 38.000 -0.084 0.000 1.249 260 I HN 0.606 nan 8.210 nan 0.000 0.429 261 C N 4.788 124.123 119.300 0.059 0.000 2.880 261 C HA 0.970 5.430 4.460 0.001 0.000 0.320 261 C C 0.036 175.022 174.990 -0.005 0.000 1.176 261 C CA 0.382 59.436 59.018 0.061 0.000 1.390 261 C CB 0.849 28.660 27.740 0.119 0.000 1.846 261 C HN 1.122 nan 8.230 nan 0.000 0.478 262 G N 3.499 112.184 108.800 -0.193 0.000 2.357 262 G HA2 0.223 4.183 3.960 0.001 0.000 0.289 262 G HA3 0.223 4.183 3.960 0.001 0.000 0.289 262 G C -1.596 172.767 174.900 -0.895 0.000 1.302 262 G CA -0.846 44.022 45.100 -0.387 0.000 0.936 262 G HN 0.934 nan 8.290 nan 0.000 0.513 263 L N 0.854 121.681 121.223 -0.660 0.000 2.485 263 L HA 0.281 4.621 4.340 0.001 0.000 0.275 263 L C 1.573 178.262 176.870 -0.303 0.000 1.207 263 L CA -0.280 54.248 54.840 -0.520 0.000 0.855 263 L CB 0.273 42.208 42.059 -0.206 0.000 1.114 263 L HN 0.498 nan 8.230 nan 0.000 0.485 264 R N 1.489 121.855 120.500 -0.224 0.000 2.756 264 R HA 0.238 4.578 4.340 0.001 0.000 0.264 264 R C 0.969 177.216 176.300 -0.087 0.000 1.026 264 R CA 0.813 56.843 56.100 -0.116 0.000 1.121 264 R CB 0.154 30.416 30.300 -0.064 0.000 0.999 264 R HN 0.962 nan 8.270 nan 0.000 0.449 265 G N 0.701 109.468 108.800 -0.056 0.000 2.672 265 G HA2 -0.158 3.803 3.960 0.001 0.000 0.197 265 G HA3 -0.158 3.803 3.960 0.001 0.000 0.197 265 G C 0.543 175.418 174.900 -0.040 0.000 0.995 265 G CA -0.447 44.620 45.100 -0.055 0.000 0.754 265 G HN 0.410 nan 8.290 nan 0.000 0.505 266 M N 0.649 120.239 119.600 -0.017 0.000 2.421 266 M HA 0.317 4.797 4.480 0.001 0.000 0.258 266 M C 1.856 178.193 176.300 0.062 0.000 1.122 266 M CA 0.460 55.769 55.300 0.015 0.000 1.078 266 M CB -0.459 32.157 32.600 0.027 0.000 1.380 266 M HN 0.346 nan 8.290 nan 0.000 0.499 267 E N 0.828 121.076 120.200 0.079 0.000 2.118 267 E HA -0.235 4.115 4.350 0.001 0.000 0.195 267 E C 1.781 178.468 176.600 0.145 0.000 0.992 267 E CA 1.321 57.809 56.400 0.147 0.000 0.804 267 E CB -0.014 29.779 29.700 0.155 0.000 0.741 267 E HN 0.539 nan 8.360 nan 0.000 0.458 268 E N -0.098 120.156 120.200 0.090 0.000 2.051 268 E HA -0.158 4.192 4.350 0.001 0.000 0.192 268 E C 2.180 178.824 176.600 0.073 0.000 0.991 268 E CA 1.137 57.582 56.400 0.075 0.000 0.799 268 E CB -0.149 29.575 29.700 0.041 0.000 0.748 268 E HN 0.292 nan 8.360 nan 0.000 0.449 269 G N 0.726 109.561 108.800 0.059 0.000 2.408 269 G HA2 -0.206 3.754 3.960 0.001 0.000 0.217 269 G HA3 -0.206 3.754 3.960 0.001 0.000 0.217 269 G C 1.547 176.483 174.900 0.061 0.000 1.150 269 G CA 0.531 45.661 45.100 0.050 0.000 0.776 269 G HN 0.195 nan 8.290 nan 0.000 0.542 270 I N 0.942 121.569 120.570 0.095 0.000 2.226 270 I HA -0.138 4.033 4.170 0.001 0.000 0.245 270 I C 2.245 178.426 176.117 0.106 0.000 1.100 270 I CA 1.151 62.520 61.300 0.115 0.000 1.374 270 I CB -0.140 37.975 38.000 0.193 0.000 1.057 270 I HN 0.034 nan 8.210 nan 0.000 0.413 271 D N 1.005 121.514 120.400 0.180 0.000 2.117 271 D HA -0.133 4.508 4.640 0.001 0.000 0.197 271 D C 2.266 178.620 176.300 0.089 0.000 0.987 271 D CA 1.527 55.669 54.000 0.236 0.000 0.829 271 D CB -0.154 40.818 40.800 0.287 0.000 0.961 271 D HN 0.338 nan 8.370 nan 0.000 0.460 272 A N 1.067 123.918 122.820 0.051 0.000 1.902 272 A HA -0.077 4.243 4.320 0.001 0.000 0.217 272 A C 2.315 179.866 177.584 -0.056 0.000 1.181 272 A CA 2.294 54.334 52.037 0.006 0.000 0.623 272 A CB -0.686 18.321 19.000 0.012 0.000 0.818 272 A HN 0.242 nan 8.150 nan 0.000 0.443 273 A N -0.310 122.470 122.820 -0.068 0.000 1.873 273 A HA -0.013 4.307 4.320 0.001 0.000 0.215 273 A C 2.161 179.616 177.584 -0.215 0.000 1.186 273 A CA 1.485 53.460 52.037 -0.103 0.000 0.616 273 A CB -0.616 18.347 19.000 -0.062 0.000 0.823 273 A HN 0.462 nan 8.150 nan 0.000 0.442 274 L N -0.747 120.259 121.223 -0.361 0.000 2.141 274 L HA -0.117 4.223 4.340 0.001 0.000 0.209 274 L C 2.860 179.283 176.870 -0.745 0.000 1.094 274 L CA 1.252 55.666 54.840 -0.709 0.000 0.763 274 L CB -0.378 40.893 42.059 -1.313 0.000 0.908 274 L HN 0.486 nan 8.230 nan 0.000 0.437 275 S N -0.107 115.326 115.700 -0.444 0.000 2.368 275 S HA -0.183 4.287 4.470 0.001 0.000 0.225 275 S C 2.161 176.621 174.600 -0.233 0.000 1.030 275 S CA 1.310 59.399 58.200 -0.186 0.000 0.999 275 S CB -0.059 63.148 63.200 0.012 0.000 0.844 275 S HN 0.449 nan 8.310 nan 0.000 0.459 276 A N 1.203 123.904 122.820 -0.199 0.000 1.933 276 A HA 0.189 4.509 4.320 0.001 0.000 0.218 276 A C 2.417 179.870 177.584 -0.217 0.000 1.175 276 A CA 1.851 53.790 52.037 -0.164 0.000 0.628 276 A CB -1.278 17.657 19.000 -0.109 0.000 0.814 276 A HN 0.709 nan 8.150 nan 0.000 0.444 277 A N -0.098 122.549 122.820 -0.289 0.000 1.877 277 A HA 0.177 4.498 4.320 0.001 0.000 0.216 277 A C 2.518 179.746 177.584 -0.594 0.000 1.186 277 A CA 2.086 53.935 52.037 -0.314 0.000 0.620 277 A CB -1.069 17.799 19.000 -0.221 0.000 0.822 277 A HN 1.065 nan 8.150 nan 0.000 0.443 278 A N -0.238 121.963 122.820 -1.031 0.000 1.930 278 A HA 0.199 4.520 4.320 0.001 0.000 0.217 278 A C 2.443 179.694 177.584 -0.555 0.000 1.175 278 A CA 1.893 53.099 52.037 -1.386 0.000 0.627 278 A CB -0.923 17.128 19.000 -1.581 0.000 0.815 278 A HN 1.081 nan 8.150 nan 0.000 0.443 279 A N -0.026 122.581 122.820 -0.354 0.000 2.019 279 A HA -0.162 4.158 4.320 0.001 0.000 0.219 279 A C 2.020 179.533 177.584 -0.119 0.000 1.164 279 A CA 1.746 53.676 52.037 -0.178 0.000 0.644 279 A CB -0.417 18.506 19.000 -0.130 0.000 0.805 279 A HN 0.565 nan 8.150 nan 0.000 0.449 280 K N -0.281 120.043 120.400 -0.127 0.000 2.209 280 K HA -0.123 4.198 4.320 0.001 0.000 0.204 280 K C 0.856 177.450 176.600 -0.010 0.000 1.048 280 K CA 1.443 57.698 56.287 -0.054 0.000 0.940 280 K CB -0.062 32.415 32.500 -0.038 0.000 0.729 280 K HN 0.609 nan 8.250 nan 0.000 0.451 281 E N -0.363 119.835 120.200 -0.003 0.000 2.496 281 E HA 0.100 4.450 4.350 0.001 0.000 0.200 281 E C 0.149 176.781 176.600 0.054 0.000 1.016 281 E CA -0.076 56.366 56.400 0.070 0.000 0.962 281 E CB 0.899 30.716 29.700 0.195 0.000 1.071 281 E HN 0.376 nan 8.360 nan 0.000 0.457 282 G N 1.244 110.048 108.800 0.006 0.000 2.249 282 G HA2 -0.271 3.689 3.960 0.001 0.000 0.273 282 G HA3 -0.271 3.689 3.960 0.001 0.000 0.273 282 G C 0.103 175.016 174.900 0.022 0.000 1.036 282 G CA 0.229 45.335 45.100 0.011 0.000 0.824 282 G HN 0.193 nan 8.290 nan 0.000 0.504 283 V N 0.359 120.264 119.914 -0.015 0.000 2.459 283 V HA 0.582 4.702 4.120 0.001 0.000 0.295 283 V C 0.644 176.704 176.094 -0.058 0.000 1.029 283 V CA -0.315 61.989 62.300 0.006 0.000 0.874 283 V CB 1.979 33.821 31.823 0.032 0.000 0.985 283 V HN 0.292 nan 8.190 nan 0.000 0.438 284 T N 5.160 119.718 114.554 0.007 0.000 2.739 284 T HA 0.049 4.400 4.350 0.001 0.000 0.298 284 T C 0.798 175.516 174.700 0.030 0.000 0.929 284 T CA -0.094 62.004 62.100 -0.003 0.000 1.014 284 T CB 0.266 69.129 68.868 -0.008 0.000 0.914 284 T HN 0.893 nan 8.240 nan 0.000 0.509 285 W N 3.909 125.087 121.300 -0.204 0.000 2.318 285 W HA -0.276 4.384 4.660 0.000 0.000 0.313 285 W C 1.978 178.425 176.519 -0.120 0.000 1.221 285 W CA 1.714 58.929 57.345 -0.216 0.000 1.266 285 W CB -0.367 28.915 29.460 -0.296 0.000 1.150 285 W HN 0.768 nan 8.180 nan 0.000 0.496 286 S N 0.463 115.965 115.700 -0.330 0.000 2.387 286 S HA -0.259 4.211 4.470 0.001 0.000 0.230 286 S C 1.327 175.694 174.600 -0.388 0.000 1.035 286 S CA 1.838 59.772 58.200 -0.443 0.000 1.014 286 S CB -0.818 62.257 63.200 -0.207 0.000 0.836 286 S HN 0.244 nan 8.310 nan 0.000 0.466 287 D N 0.267 120.532 120.400 -0.224 0.000 2.103 287 D HA -0.016 4.624 4.640 0.001 0.000 0.199 287 D C 1.704 177.900 176.300 -0.174 0.000 0.978 287 D CA 1.149 55.053 54.000 -0.159 0.000 0.829 287 D CB -0.620 40.141 40.800 -0.066 0.000 0.981 287 D HN 0.522 nan 8.370 nan 0.000 0.464 288 Y N 1.661 121.819 120.300 -0.236 0.000 2.165 288 Y HA -0.270 4.281 4.550 0.001 0.000 0.286 288 Y C 2.609 178.256 175.900 -0.422 0.000 1.155 288 Y CA 2.030 60.029 58.100 -0.169 0.000 1.164 288 Y CB -0.016 38.510 38.460 0.110 0.000 0.978 288 Y HN -0.040 nan 8.280 nan 0.000 0.513 289 Q N 0.274 119.625 119.800 -0.748 0.000 2.084 289 Q HA -0.245 4.095 4.340 0.001 0.000 0.202 289 Q C 2.141 177.765 176.000 -0.627 0.000 0.978 289 Q CA 1.877 57.008 55.803 -1.119 0.000 0.844 289 Q CB -0.106 27.496 28.738 -1.894 0.000 0.898 289 Q HN 0.446 nan 8.270 nan 0.000 0.426 290 K N 0.171 120.288 120.400 -0.471 0.000 2.063 290 K HA -0.177 4.143 4.320 0.001 0.000 0.208 290 K C 1.710 178.166 176.600 -0.240 0.000 1.048 290 K CA 1.588 57.699 56.287 -0.294 0.000 0.928 290 K CB -0.005 32.359 32.500 -0.225 0.000 0.713 290 K HN 0.297 nan 8.250 nan 0.000 0.442 291 D N 0.803 121.041 120.400 -0.269 0.000 2.144 291 D HA -0.097 4.543 4.640 0.001 0.000 0.200 291 D C 1.954 178.115 176.300 -0.231 0.000 0.978 291 D CA 0.825 54.677 54.000 -0.246 0.000 0.833 291 D CB -0.100 40.518 40.800 -0.303 0.000 0.961 291 D HN 0.127 nan 8.370 nan 0.000 0.470 292 L N 0.690 121.761 121.223 -0.253 0.000 2.046 292 L HA -0.179 4.161 4.340 0.001 0.000 0.208 292 L C 2.383 179.203 176.870 -0.084 0.000 1.077 292 L CA 1.216 55.977 54.840 -0.132 0.000 0.747 292 L CB -0.274 41.781 42.059 -0.008 0.000 0.896 292 L HN -0.016 nan 8.230 nan 0.000 0.432 293 K N 0.177 120.522 120.400 -0.092 0.000 2.057 293 K HA -0.236 4.084 4.320 0.001 0.000 0.207 293 K C 2.161 178.715 176.600 -0.077 0.000 1.049 293 K CA 1.413 57.673 56.287 -0.046 0.000 0.931 293 K CB -0.122 32.355 32.500 -0.038 0.000 0.714 293 K HN 0.132 nan 8.250 nan 0.000 0.440 294 K N 0.976 121.321 120.400 -0.093 0.000 2.097 294 K HA -0.106 4.215 4.320 0.001 0.000 0.206 294 K C 1.839 178.397 176.600 -0.070 0.000 1.049 294 K CA 1.324 57.565 56.287 -0.077 0.000 0.933 294 K CB -0.058 32.390 32.500 -0.087 0.000 0.717 294 K HN 0.132 nan 8.250 nan 0.000 0.442 295 A N -0.078 122.689 122.820 -0.088 0.000 2.206 295 A HA 0.182 4.502 4.320 0.001 0.000 0.211 295 A C 1.262 178.805 177.584 -0.068 0.000 1.158 295 A CA 0.811 52.804 52.037 -0.075 0.000 0.761 295 A CB -0.510 18.433 19.000 -0.094 0.000 0.801 295 A HN 0.562 nan 8.150 nan 0.000 0.473 296 G N -0.724 108.015 108.800 -0.101 0.000 2.160 296 G HA2 -0.250 3.710 3.960 0.001 0.000 0.244 296 G HA3 -0.250 3.710 3.960 0.001 0.000 0.244 296 G C 0.632 175.375 174.900 -0.263 0.000 1.022 296 G CA 0.441 45.461 45.100 -0.135 0.000 0.741 296 G HN 0.556 nan 8.290 nan 0.000 0.508 297 R N -1.374 118.935 120.500 -0.319 0.000 2.476 297 R HA 0.166 4.507 4.340 0.001 0.000 0.276 297 R C 0.172 176.368 176.300 -0.173 0.000 0.941 297 R CA -0.328 55.531 56.100 -0.402 0.000 1.088 297 R CB 0.731 30.771 30.300 -0.434 0.000 1.216 297 R HN 0.438 nan 8.270 nan 0.000 0.533 298 W N 2.949 123.993 121.300 -0.426 0.000 2.336 298 W HA 0.316 4.976 4.660 0.000 0.000 0.315 298 W C -1.310 175.003 176.519 -0.343 0.000 1.016 298 W CA -0.328 56.872 57.345 -0.241 0.000 1.318 298 W CB 0.704 30.103 29.460 -0.102 0.000 1.247 298 W HN 0.064 nan 8.180 nan 0.000 0.414 299 H N 4.791 123.567 119.070 -0.490 0.000 2.511 299 H HA 0.429 4.985 4.556 0.001 0.000 0.328 299 H C -0.630 174.528 175.328 -0.283 0.000 1.044 299 H CA -0.593 55.264 56.048 -0.319 0.000 1.212 299 H CB 2.291 31.797 29.762 -0.427 0.000 1.428 299 H HN -0.014 nan 8.280 nan 0.000 0.483 300 V N 3.061 122.975 119.914 0.000 0.000 2.531 300 V HA 0.135 4.255 4.120 0.001 0.000 0.301 300 V C -0.019 176.134 176.094 0.099 0.000 1.034 300 V CA -0.727 61.588 62.300 0.025 0.000 0.865 300 V CB 2.189 34.049 31.823 0.062 0.000 0.995 300 V HN 0.660 nan 8.190 nan 0.000 0.424 301 E N 3.482 123.750 120.200 0.114 0.000 2.675 301 E HA 0.429 4.780 4.350 0.001 0.000 0.236 301 E C -0.437 176.247 176.600 0.140 0.000 1.059 301 E CA -0.351 56.141 56.400 0.154 0.000 0.775 301 E CB 1.044 30.859 29.700 0.191 0.000 1.356 301 E HN 0.845 nan 8.360 nan 0.000 0.403 302 T N 0.900 115.501 114.554 0.077 0.000 2.855 302 T HA 0.814 5.165 4.350 0.001 0.000 0.281 302 T C -0.000 174.703 174.700 0.006 0.000 1.007 302 T CA -0.762 61.289 62.100 -0.081 0.000 1.009 302 T CB 0.693 69.508 68.868 -0.088 0.000 0.983 302 T HN 0.257 nan 8.240 nan 0.000 0.455 303 F N 0.000 119.959 119.950 0.015 0.000 2.286 303 F HA 0.000 4.528 4.527 0.001 0.000 0.279 303 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 303 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 303 F HN 0.000 nan 8.300 nan 0.000 0.574