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 3guw_1_A DATA FIRST_RESID 2 DATA SEQUENCE YFDSHLHSEG LGFSELVKLK ENGIKEVCSL AFFPVKPKYP QTXIDVFRKL DATA SEQUENCE TEFEPLRCEA AGVKXHPAVG IHPRCIPPDY EFVLGYLEEG EWVAFGEIGL DATA SEQUENCE ELVTDEEIEV LKSQLELAKR XDVPCIIHTP RGNKLKATRK TLEILESLDF DATA SEQUENCE PADLAVIDHV NFETLDXVLE TEYWIGLTVQ XXXXXXXDAA RIVAEHGXER DATA SEQUENCE FXLNSDAGYR XXXXXXVAEA AVKIEEAVGR EEXEKVAREN ARKFLRV 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 176.032 175.900 0.220 0.000 1.272 2 Y CA 0.000 58.181 58.100 0.135 0.000 1.940 2 Y CB 0.000 38.517 38.460 0.096 0.000 1.050 3 F N 1.367 121.460 119.950 0.238 0.000 2.628 3 F HA 0.468 4.994 4.527 -0.001 0.000 0.309 3 F C -1.811 174.071 175.800 0.136 0.000 1.108 3 F CA -0.704 57.389 58.000 0.156 0.000 0.971 3 F CB 1.855 40.932 39.000 0.130 0.000 1.279 3 F HN 0.430 nan 8.300 nan 0.000 0.441 4 D N 3.353 123.744 120.400 -0.015 0.000 2.389 4 D HA 0.321 4.960 4.640 -0.001 0.000 0.256 4 D C -0.802 175.537 176.300 0.065 0.000 1.239 4 D CA -0.163 53.901 54.000 0.106 0.000 0.925 4 D CB 1.185 41.996 40.800 0.018 0.000 1.145 4 D HN 0.560 nan 8.370 nan 0.000 0.542 5 S N 2.845 118.765 115.700 0.367 0.000 2.596 5 S HA 0.185 4.654 4.470 -0.001 0.000 0.260 5 S C 0.327 175.067 174.600 0.233 0.000 1.336 5 S CA -0.338 58.073 58.200 0.351 0.000 0.993 5 S CB 0.105 63.535 63.200 0.384 0.000 0.923 5 S HN 0.729 nan 8.310 nan 0.000 0.567 6 H N -0.640 118.465 119.070 0.057 0.000 2.939 6 H HA -0.134 4.422 4.556 -0.001 0.000 0.292 6 H C -0.916 174.343 175.328 -0.114 0.000 0.839 6 H CA 0.577 56.598 56.048 -0.045 0.000 0.924 6 H CB -0.935 28.820 29.762 -0.011 0.000 1.553 6 H HN 0.715 nan 8.280 nan 0.000 0.312 7 L N 5.777 126.995 121.223 -0.007 0.000 2.753 7 L HA 0.239 4.579 4.340 -0.001 0.000 0.259 7 L C -1.091 175.717 176.870 -0.105 0.000 0.958 7 L CA -0.799 53.980 54.840 -0.101 0.000 0.955 7 L CB 0.831 42.855 42.059 -0.059 0.000 1.317 7 L HN 0.444 nan 8.230 nan 0.000 0.436 8 H N 3.542 122.658 119.070 0.076 0.000 3.145 8 H HA 0.186 4.741 4.556 -0.001 0.000 0.263 8 H C 0.807 176.093 175.328 -0.069 0.000 1.057 8 H CA 0.364 56.449 56.048 0.062 0.000 1.477 8 H CB 1.349 31.185 29.762 0.123 0.000 1.529 8 H HN 0.736 nan 8.280 nan 0.000 0.508 9 S N 2.882 118.618 115.700 0.060 0.000 2.371 9 S HA -0.112 4.357 4.470 -0.001 0.000 0.224 9 S C 1.608 176.155 174.600 -0.088 0.000 1.029 9 S CA 0.666 58.842 58.200 -0.040 0.000 0.978 9 S CB 0.114 63.291 63.200 -0.037 0.000 0.833 9 S HN 0.661 nan 8.310 nan 0.000 0.466 10 E N 0.770 120.949 120.200 -0.034 0.000 2.501 10 E HA -0.056 4.294 4.350 -0.001 0.000 0.203 10 E C 1.313 177.700 176.600 -0.354 0.000 1.072 10 E CA 0.610 56.991 56.400 -0.032 0.000 0.885 10 E CB -0.161 29.637 29.700 0.163 0.000 0.813 10 E HN 0.534 nan 8.360 nan 0.000 0.556 11 G N 0.223 108.600 108.800 -0.705 0.000 3.651 11 G HA2 0.305 4.264 3.960 -0.001 0.000 0.279 11 G HA3 0.305 4.264 3.960 -0.001 0.000 0.279 11 G C -0.012 174.652 174.900 -0.393 0.000 1.024 11 G CA -0.318 44.127 45.100 -1.091 0.000 0.813 11 G HN -0.040 nan 8.290 nan 0.000 0.518 12 L N 0.525 121.613 121.223 -0.225 0.000 2.354 12 L HA 0.719 5.058 4.340 -0.001 0.000 0.269 12 L C 0.574 177.404 176.870 -0.066 0.000 1.005 12 L CA -1.112 53.657 54.840 -0.118 0.000 0.819 12 L CB 2.361 44.354 42.059 -0.111 0.000 1.311 12 L HN 0.097 nan 8.230 nan 0.000 0.423 13 G N -0.207 108.580 108.800 -0.021 0.000 2.462 13 G HA2 0.275 4.234 3.960 -0.001 0.000 0.319 13 G HA3 0.275 4.234 3.960 -0.001 0.000 0.319 13 G C 0.146 175.085 174.900 0.064 0.000 1.171 13 G CA -0.306 44.817 45.100 0.039 0.000 0.920 13 G HN 0.536 nan 8.290 nan 0.000 0.499 14 F N 1.042 120.979 119.950 -0.022 0.000 2.154 14 F HA -0.189 4.337 4.527 -0.001 0.000 0.301 14 F C 2.922 178.704 175.800 -0.030 0.000 1.087 14 F CA 2.118 60.100 58.000 -0.030 0.000 1.274 14 F CB -0.128 38.861 39.000 -0.018 0.000 1.009 14 F HN 0.447 nan 8.300 nan 0.000 0.485 15 S N 0.044 115.899 115.700 0.257 0.000 2.351 15 S HA -0.257 4.213 4.470 -0.001 0.000 0.220 15 S C 1.951 176.601 174.600 0.083 0.000 1.035 15 S CA 1.733 60.020 58.200 0.145 0.000 1.031 15 S CB -0.777 62.470 63.200 0.078 0.000 0.928 15 S HN 0.609 nan 8.310 nan 0.000 0.433 16 E N 0.998 121.225 120.200 0.045 0.000 2.118 16 E HA -0.152 4.198 4.350 -0.001 0.000 0.195 16 E C 2.258 178.845 176.600 -0.022 0.000 0.992 16 E CA 1.303 57.706 56.400 0.005 0.000 0.804 16 E CB -0.463 29.230 29.700 -0.011 0.000 0.741 16 E HN 0.502 nan 8.360 nan 0.000 0.458 17 L N 0.863 122.058 121.223 -0.047 0.000 1.989 17 L HA -0.198 4.141 4.340 -0.001 0.000 0.211 17 L C 2.445 179.264 176.870 -0.086 0.000 1.071 17 L CA 1.022 55.789 54.840 -0.122 0.000 0.749 17 L CB -0.143 41.752 42.059 -0.275 0.000 0.890 17 L HN 0.033 nan 8.230 nan 0.000 0.431 18 V N -0.407 119.503 119.914 -0.006 0.000 2.720 18 V HA -0.308 3.811 4.120 -0.001 0.000 0.256 18 V C 2.377 178.471 176.094 0.000 0.000 1.082 18 V CA 1.752 64.071 62.300 0.031 0.000 1.101 18 V CB -0.695 31.206 31.823 0.130 0.000 0.693 18 V HN 0.444 nan 8.190 nan 0.000 0.479 19 K N -0.352 120.044 120.400 -0.005 0.000 2.211 19 K HA -0.158 4.162 4.320 -0.001 0.000 0.203 19 K C 2.022 178.598 176.600 -0.041 0.000 1.050 19 K CA 1.074 57.351 56.287 -0.017 0.000 0.945 19 K CB -0.076 32.417 32.500 -0.012 0.000 0.732 19 K HN 0.295 nan 8.250 nan 0.000 0.451 20 L N 1.642 122.832 121.223 -0.055 0.000 2.027 20 L HA -0.138 4.201 4.340 -0.001 0.000 0.206 20 L C 2.296 179.112 176.870 -0.090 0.000 1.074 20 L CA 1.665 56.460 54.840 -0.075 0.000 0.745 20 L CB -0.618 41.388 42.059 -0.089 0.000 0.898 20 L HN 0.074 nan 8.230 nan 0.000 0.433 21 K N 0.280 120.632 120.400 -0.081 0.000 2.089 21 K HA -0.208 4.112 4.320 -0.001 0.000 0.210 21 K C 0.588 177.140 176.600 -0.080 0.000 1.048 21 K CA 1.235 57.476 56.287 -0.077 0.000 0.926 21 K CB -0.094 32.375 32.500 -0.051 0.000 0.714 21 K HN 0.179 nan 8.250 nan 0.000 0.448 22 E N 0.996 121.157 120.200 -0.065 0.000 2.206 22 E HA 0.153 4.502 4.350 -0.001 0.000 0.244 22 E C -0.589 175.962 176.600 -0.083 0.000 1.055 22 E CA -0.116 56.244 56.400 -0.066 0.000 0.970 22 E CB -0.356 29.322 29.700 -0.037 0.000 1.256 22 E HN 0.158 nan 8.360 nan 0.000 0.456 23 N N 1.916 120.534 118.700 -0.136 0.000 1.926 23 N HA 0.008 4.748 4.740 -0.001 0.000 0.236 23 N C 0.596 175.916 175.510 -0.318 0.000 1.483 23 N CA 0.616 53.573 53.050 -0.155 0.000 0.857 23 N CB 0.475 38.904 38.487 -0.098 0.000 1.084 23 N HN 0.419 nan 8.380 nan 0.000 0.647 24 G N 1.491 110.048 108.800 -0.405 0.000 2.349 24 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.213 24 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.213 24 G C 0.179 174.787 174.900 -0.487 0.000 1.044 24 G CA 0.052 44.662 45.100 -0.816 0.000 0.633 24 G HN 0.193 nan 8.290 nan 0.000 0.506 25 I N 2.670 123.091 120.570 -0.249 0.000 2.856 25 I HA 0.087 4.257 4.170 -0.001 0.000 0.312 25 I C 1.305 177.362 176.117 -0.099 0.000 1.186 25 I CA 0.500 61.749 61.300 -0.085 0.000 2.036 25 I CB 0.043 38.009 38.000 -0.058 0.000 1.589 25 I HN 0.146 nan 8.210 nan 0.000 0.968 26 K N 3.729 124.088 120.400 -0.069 0.000 2.387 26 K HA 0.253 4.572 4.320 -0.001 0.000 0.198 26 K C 0.169 176.724 176.600 -0.075 0.000 1.022 26 K CA 0.188 56.434 56.287 -0.067 0.000 1.128 26 K CB 0.576 33.055 32.500 -0.036 0.000 0.853 26 K HN 0.511 nan 8.250 nan 0.000 0.523 27 E N 1.304 121.435 120.200 -0.115 0.000 2.274 27 E HA 0.215 4.565 4.350 -0.001 0.000 0.269 27 E C -1.458 174.736 176.600 -0.676 0.000 0.891 27 E CA -0.594 55.649 56.400 -0.262 0.000 0.784 27 E CB 2.154 31.880 29.700 0.043 0.000 1.225 27 E HN -0.031 nan 8.360 nan 0.000 0.412 28 V N -0.412 119.111 119.914 -0.651 0.000 3.160 28 V HA 0.694 4.813 4.120 -0.001 0.000 0.310 28 V C -1.107 174.733 176.094 -0.424 0.000 1.181 28 V CA -0.945 60.986 62.300 -0.615 0.000 1.047 28 V CB 1.895 33.538 31.823 -0.300 0.000 1.068 28 V HN 0.807 nan 8.190 nan 0.000 0.441 29 C N 2.365 121.543 119.300 -0.204 0.000 2.386 29 C HA 0.751 5.210 4.460 -0.001 0.000 0.318 29 C C 0.322 175.328 174.990 0.027 0.000 1.128 29 C CA 0.137 59.176 59.018 0.035 0.000 1.438 29 C CB -0.283 27.582 27.740 0.209 0.000 1.987 29 C HN 1.192 nan 8.230 nan 0.000 0.426 30 S N 5.334 121.049 115.700 0.024 0.000 2.537 30 S HA 0.748 5.217 4.470 -0.001 0.000 0.275 30 S C -0.460 174.195 174.600 0.092 0.000 1.272 30 S CA -0.398 57.829 58.200 0.045 0.000 1.050 30 S CB 0.346 63.569 63.200 0.038 0.000 0.961 30 S HN 0.749 nan 8.310 nan 0.000 0.496 31 L N 3.162 124.472 121.223 0.145 0.000 2.330 31 L HA 0.705 5.045 4.340 -0.001 0.000 0.271 31 L C 0.383 177.468 176.870 0.359 0.000 1.013 31 L CA -1.265 53.690 54.840 0.192 0.000 0.816 31 L CB 1.520 43.656 42.059 0.129 0.000 1.287 31 L HN 0.691 nan 8.230 nan 0.000 0.435 32 A N 1.954 124.943 122.820 0.282 0.000 2.425 32 A HA 0.584 4.903 4.320 -0.001 0.000 0.249 32 A C -0.938 176.948 177.584 0.504 0.000 1.084 32 A CA 0.234 52.495 52.037 0.374 0.000 0.781 32 A CB 0.193 19.411 19.000 0.363 0.000 1.019 32 A HN 0.552 nan 8.150 nan 0.000 0.490 33 F N 1.555 121.654 119.950 0.248 0.000 2.656 33 F HA 0.411 4.938 4.527 -0.001 0.000 0.326 33 F C -2.144 173.760 175.800 0.173 0.000 1.109 33 F CA -1.305 56.768 58.000 0.122 0.000 1.086 33 F CB 0.586 39.504 39.000 -0.137 0.000 1.324 33 F HN 0.535 nan 8.300 nan 0.000 0.511 34 F N 8.873 128.436 119.950 -0.646 0.000 2.361 34 F HA 0.440 4.966 4.527 -0.001 0.000 0.364 34 F C -1.402 173.747 175.800 -1.085 0.000 1.117 34 F CA -2.159 55.439 58.000 -0.670 0.000 1.071 34 F CB 1.706 40.517 39.000 -0.316 0.000 1.188 34 F HN 0.335 nan 8.300 nan 0.000 0.464 35 P HA -0.122 nan 4.420 nan 0.000 0.247 35 P C -0.330 176.555 177.300 -0.692 0.000 1.215 35 P CA 0.939 63.352 63.100 -1.143 0.000 0.752 35 P CB 0.223 31.245 31.700 -1.131 0.000 0.927 36 V N -0.485 119.075 119.914 -0.590 0.000 3.077 36 V HA 0.261 4.381 4.120 -0.001 0.000 0.299 36 V C -1.132 174.926 176.094 -0.060 0.000 1.276 36 V CA -1.360 60.765 62.300 -0.292 0.000 0.993 36 V CB 2.552 34.185 31.823 -0.317 0.000 1.076 36 V HN 0.042 nan 8.190 nan 0.000 0.434 37 K N 5.507 125.903 120.400 -0.007 0.000 2.378 37 K HA 0.492 4.811 4.320 -0.001 0.000 0.288 37 K C -2.615 174.025 176.600 0.066 0.000 1.057 37 K CA -1.051 55.266 56.287 0.049 0.000 0.971 37 K CB 0.360 32.873 32.500 0.023 0.000 0.975 37 K HN 0.426 nan 8.250 nan 0.000 0.475 38 P HA -0.059 nan 4.420 nan 0.000 0.266 38 P C -0.060 177.208 177.300 -0.053 0.000 1.193 38 P CA -0.285 62.839 63.100 0.040 0.000 0.770 38 P CB 0.558 32.243 31.700 -0.025 0.000 0.836 39 K N 1.034 121.362 120.400 -0.120 0.000 2.334 39 K HA 0.110 4.429 4.320 -0.001 0.000 0.195 39 K C -0.051 176.075 176.600 -0.789 0.000 1.045 39 K CA 0.830 56.854 56.287 -0.438 0.000 1.004 39 K CB 0.253 32.459 32.500 -0.489 0.000 0.837 39 K HN 0.511 nan 8.250 nan 0.000 0.510 40 Y N 0.384 120.641 120.300 -0.071 0.000 2.492 40 Y HA 0.206 4.755 4.550 -0.001 0.000 0.346 40 Y C -1.862 173.975 175.900 -0.105 0.000 0.997 40 Y CA -2.231 55.806 58.100 -0.104 0.000 1.025 40 Y CB 1.886 40.267 38.460 -0.132 0.000 1.263 40 Y HN -0.201 nan 8.280 nan 0.000 0.454 41 P HA -0.166 nan 4.420 nan 0.000 0.223 41 P C 0.626 177.999 177.300 0.122 0.000 1.151 41 P CA 1.434 64.589 63.100 0.093 0.000 0.787 41 P CB 0.437 32.243 31.700 0.176 0.000 0.788 42 Q N -0.352 119.499 119.800 0.085 0.000 2.224 42 Q HA -0.021 4.318 4.340 -0.001 0.000 0.203 42 Q C 0.905 176.839 176.000 -0.111 0.000 0.970 42 Q CA 0.860 56.729 55.803 0.110 0.000 0.865 42 Q CB -1.951 26.809 28.738 0.038 0.000 0.922 42 Q HN 0.137 nan 8.270 nan 0.000 0.445 46 D N 1.952 122.125 120.400 -0.379 0.000 2.117 46 D HA -0.095 4.544 4.640 -0.001 0.000 0.197 46 D C 2.129 178.329 176.300 -0.166 0.000 0.987 46 D CA 1.421 55.291 54.000 -0.218 0.000 0.829 46 D CB 0.058 40.742 40.800 -0.193 0.000 0.961 46 D HN 0.146 nan 8.370 nan 0.000 0.460 47 V N 0.336 120.065 119.914 -0.308 0.000 2.568 47 V HA -0.229 3.891 4.120 -0.001 0.000 0.253 47 V C 1.958 178.107 176.094 0.093 0.000 1.072 47 V CA 1.300 63.506 62.300 -0.156 0.000 1.084 47 V CB -0.665 30.969 31.823 -0.315 0.000 0.676 47 V HN 0.260 nan 8.190 nan 0.000 0.469 48 F N -0.574 119.351 119.950 -0.041 0.000 2.149 48 F HA -0.048 4.479 4.527 -0.001 0.000 0.294 48 F C 2.802 178.658 175.800 0.093 0.000 1.095 48 F CA 0.544 58.547 58.000 0.004 0.000 1.276 48 F CB -0.281 38.709 39.000 -0.017 0.000 1.023 48 F HN -0.046 nan 8.300 nan 0.000 0.480 49 R N 1.013 121.674 120.500 0.268 0.000 2.096 49 R HA -0.213 4.127 4.340 -0.001 0.000 0.240 49 R C 2.124 178.549 176.300 0.209 0.000 1.139 49 R CA 1.461 57.694 56.100 0.222 0.000 0.952 49 R CB -0.696 29.670 30.300 0.110 0.000 0.854 49 R HN 0.294 nan 8.270 nan 0.000 0.436 50 K N 0.781 121.286 120.400 0.175 0.000 2.057 50 K HA -0.144 4.175 4.320 -0.001 0.000 0.206 50 K C 2.066 178.838 176.600 0.288 0.000 1.050 50 K CA 0.999 57.418 56.287 0.220 0.000 0.935 50 K CB -0.127 32.475 32.500 0.170 0.000 0.715 50 K HN 0.020 nan 8.250 nan 0.000 0.439 51 L N 0.727 122.103 121.223 0.254 0.000 2.291 51 L HA -0.051 4.288 4.340 -0.001 0.000 0.214 51 L C 1.912 178.895 176.870 0.188 0.000 1.120 51 L CA 1.678 56.652 54.840 0.222 0.000 0.799 51 L CB -0.184 42.016 42.059 0.234 0.000 0.925 51 L HN 0.175 nan 8.230 nan 0.000 0.446 52 T N -2.458 112.230 114.554 0.223 0.000 3.040 52 T HA 0.151 4.500 4.350 -0.001 0.000 0.266 52 T C 1.174 175.989 174.700 0.192 0.000 1.005 52 T CA 0.293 62.522 62.100 0.214 0.000 0.906 52 T CB 0.167 69.221 68.868 0.311 0.000 1.082 52 T HN 0.428 nan 8.240 nan 0.000 0.531 53 E N -1.118 119.207 120.200 0.208 0.000 2.541 53 E HA 0.249 4.599 4.350 -0.001 0.000 0.219 53 E C 0.591 177.334 176.600 0.239 0.000 0.922 53 E CA -0.083 56.432 56.400 0.192 0.000 1.095 53 E CB 0.605 30.416 29.700 0.187 0.000 1.112 53 E HN 0.436 nan 8.360 nan 0.000 0.516 54 F N 0.837 120.829 119.950 0.069 0.000 2.531 54 F HA 0.269 4.796 4.527 -0.001 0.000 0.273 54 F C 1.874 177.695 175.800 0.035 0.000 0.960 54 F CA 0.421 58.452 58.000 0.052 0.000 1.207 54 F CB 0.459 39.493 39.000 0.056 0.000 1.012 54 F HN -0.237 nan 8.300 nan 0.000 0.738 55 E N 2.101 122.218 120.200 -0.139 0.000 2.058 55 E HA -0.112 4.237 4.350 -0.001 0.000 0.194 55 E C -0.717 175.728 176.600 -0.259 0.000 0.997 55 E CA 2.132 58.363 56.400 -0.283 0.000 0.801 55 E CB -1.546 28.124 29.700 -0.049 0.000 0.746 55 E HN 0.301 nan 8.360 nan 0.000 0.450 56 P HA -0.181 nan 4.420 nan 0.000 0.216 56 P C 1.400 178.602 177.300 -0.163 0.000 1.150 56 P CA 1.314 64.339 63.100 -0.126 0.000 0.843 56 P CB -0.029 31.640 31.700 -0.051 0.000 0.787 57 L N -0.862 120.260 121.223 -0.168 0.000 2.005 57 L HA -0.053 4.286 4.340 -0.001 0.000 0.207 57 L C 3.106 179.840 176.870 -0.227 0.000 1.072 57 L CA 1.211 55.963 54.840 -0.146 0.000 0.744 57 L CB -0.899 41.110 42.059 -0.082 0.000 0.895 57 L HN -0.159 nan 8.230 nan 0.000 0.433 58 R N -0.320 119.934 120.500 -0.410 0.000 2.139 58 R HA -0.198 4.142 4.340 -0.001 0.000 0.243 58 R C 2.250 178.263 176.300 -0.479 0.000 1.145 58 R CA 1.821 57.636 56.100 -0.474 0.000 0.976 58 R CB -0.584 29.263 30.300 -0.755 0.000 0.866 58 R HN 0.463 nan 8.270 nan 0.000 0.449 59 C N 0.148 119.218 119.300 -0.383 0.000 2.544 59 C HA -0.034 4.425 4.460 -0.001 0.000 0.280 59 C C 2.473 177.296 174.990 -0.278 0.000 1.295 59 C CA 0.712 59.519 59.018 -0.351 0.000 1.702 59 C CB -0.657 26.923 27.740 -0.267 0.000 2.090 59 C HN 0.598 nan 8.230 nan 0.000 0.493 60 E N 1.820 121.901 120.200 -0.199 0.000 2.265 60 E HA -0.131 4.218 4.350 -0.001 0.000 0.196 60 E C 1.862 178.408 176.600 -0.090 0.000 0.996 60 E CA 1.441 57.763 56.400 -0.131 0.000 0.832 60 E CB -0.265 29.377 29.700 -0.097 0.000 0.756 60 E HN 0.570 nan 8.360 nan 0.000 0.491 61 A N 1.155 123.917 122.820 -0.096 0.000 2.119 61 A HA 0.213 4.532 4.320 -0.001 0.000 0.217 61 A C 2.261 179.907 177.584 0.103 0.000 1.153 61 A CA 1.117 53.171 52.037 0.028 0.000 0.692 61 A CB -0.249 18.812 19.000 0.102 0.000 0.799 61 A HN 0.405 nan 8.150 nan 0.000 0.458 62 A N -2.148 120.601 122.820 -0.119 0.000 2.303 62 A HA 0.465 4.784 4.320 -0.001 0.000 0.217 62 A C 1.503 179.068 177.584 -0.031 0.000 1.205 62 A CA 1.035 53.034 52.037 -0.064 0.000 0.875 62 A CB -0.285 18.436 19.000 -0.465 0.000 0.910 62 A HN 1.745 nan 8.150 nan 0.000 0.501 63 G N -1.334 107.428 108.800 -0.063 0.000 2.145 63 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.176 63 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.176 63 G C -0.269 174.580 174.900 -0.085 0.000 1.013 63 G CA -0.045 45.023 45.100 -0.052 0.000 0.689 63 G HN 0.924 nan 8.290 nan 0.000 0.506 64 V N 0.557 120.395 119.914 -0.126 0.000 2.577 64 V HA 0.586 4.705 4.120 -0.001 0.000 0.303 64 V C 0.519 176.511 176.094 -0.170 0.000 1.042 64 V CA -0.876 61.337 62.300 -0.145 0.000 0.872 64 V CB 1.873 33.593 31.823 -0.171 0.000 0.998 64 V HN 0.440 nan 8.190 nan 0.000 0.423 68 P HA 0.386 nan 4.420 nan 0.000 0.272 68 P C -0.597 176.764 177.300 0.101 0.000 1.223 68 P CA -0.288 62.876 63.100 0.106 0.000 0.784 68 P CB 1.426 33.194 31.700 0.114 0.000 0.923 69 A N 2.033 124.882 122.820 0.049 0.000 2.449 69 A HA 0.612 4.931 4.320 -0.001 0.000 0.302 69 A C -1.165 176.334 177.584 -0.141 0.000 1.048 69 A CA -0.723 51.314 52.037 0.001 0.000 0.708 69 A CB 1.871 20.894 19.000 0.038 0.000 1.274 69 A HN 0.431 nan 8.150 nan 0.000 0.410 70 V N 1.237 120.927 119.914 -0.374 0.000 2.960 70 V HA 1.005 5.125 4.120 -0.001 0.000 0.315 70 V C 0.291 175.927 176.094 -0.763 0.000 1.087 70 V CA 0.766 62.585 62.300 -0.801 0.000 0.982 70 V CB 2.014 32.874 31.823 -1.605 0.000 1.039 70 V HN 2.308 nan 8.190 nan 0.000 0.437 71 G N 3.605 112.026 108.800 -0.631 0.000 2.344 71 G HA2 0.300 4.259 3.960 -0.001 0.000 0.282 71 G HA3 0.300 4.259 3.960 -0.001 0.000 0.282 71 G C -1.797 173.163 174.900 0.099 0.000 1.281 71 G CA -0.048 44.854 45.100 -0.331 0.000 0.877 71 G HN 1.386 nan 8.290 nan 0.000 0.494 72 I N 0.739 121.385 120.570 0.128 0.000 2.476 72 I HA 0.514 4.684 4.170 -0.001 0.000 0.281 72 I C -0.207 176.053 176.117 0.239 0.000 1.040 72 I CA -0.762 60.676 61.300 0.229 0.000 1.094 72 I CB 1.173 39.297 38.000 0.207 0.000 1.219 72 I HN 0.768 nan 8.210 nan 0.000 0.450 73 H N 9.341 128.551 119.070 0.233 0.000 2.871 73 H HA 0.212 4.767 4.556 -0.001 0.000 0.355 73 H C -1.649 173.800 175.328 0.201 0.000 1.092 73 H CA -0.262 55.932 56.048 0.243 0.000 1.420 73 H CB 1.151 31.148 29.762 0.392 0.000 1.400 73 H HN 0.388 nan 8.280 nan 0.000 0.604 74 P HA -0.154 nan 4.420 nan 0.000 0.220 74 P C 0.473 177.874 177.300 0.168 0.000 1.148 74 P CA 1.358 64.468 63.100 0.017 0.000 0.803 74 P CB 0.289 31.941 31.700 -0.080 0.000 0.782 75 R N -0.124 120.634 120.500 0.430 0.000 2.319 75 R HA 0.091 4.430 4.340 -0.001 0.000 0.204 75 R C 0.778 177.249 176.300 0.286 0.000 0.954 75 R CA 0.520 56.847 56.100 0.379 0.000 1.066 75 R CB -0.619 29.965 30.300 0.474 0.000 0.991 75 R HN 0.325 nan 8.270 nan 0.000 0.486 76 C N -1.667 117.804 119.300 0.286 0.000 3.181 76 C HA 0.473 4.932 4.460 -0.001 0.000 0.216 76 C C -0.102 174.980 174.990 0.152 0.000 1.834 76 C CA -1.335 57.796 59.018 0.188 0.000 1.208 76 C CB -1.071 26.782 27.740 0.188 0.000 2.103 76 C HN 0.123 nan 8.230 nan 0.000 0.579 77 I N 4.188 124.825 120.570 0.111 0.000 2.308 77 I HA 0.306 4.475 4.170 -0.001 0.000 0.293 77 I C -1.557 174.594 176.117 0.058 0.000 1.078 77 I CA -1.274 60.072 61.300 0.078 0.000 1.292 77 I CB 0.922 38.930 38.000 0.012 0.000 1.423 77 I HN 0.335 nan 8.210 nan 0.000 0.493 78 P HA 0.142 nan 4.420 nan 0.000 0.272 78 P C -2.138 175.204 177.300 0.070 0.000 1.240 78 P CA -1.156 61.971 63.100 0.046 0.000 0.791 78 P CB 0.242 31.970 31.700 0.047 0.000 0.978 79 P HA -0.209 nan 4.420 nan 0.000 0.205 79 P C 0.600 177.985 177.300 0.142 0.000 1.164 79 P CA 1.511 64.637 63.100 0.043 0.000 0.938 79 P CB -0.344 31.343 31.700 -0.022 0.000 0.777 80 D N -0.136 120.333 120.400 0.115 0.000 2.767 80 D HA -0.030 4.609 4.640 -0.001 0.000 0.231 80 D C 1.186 177.614 176.300 0.213 0.000 1.105 80 D CA -0.413 53.680 54.000 0.155 0.000 1.024 80 D CB -1.085 39.756 40.800 0.069 0.000 1.123 80 D HN 0.212 nan 8.370 nan 0.000 0.470 81 Y N 0.197 120.550 120.300 0.088 0.000 2.446 81 Y HA -0.143 4.406 4.550 -0.001 0.000 0.287 81 Y C 1.503 177.481 175.900 0.130 0.000 1.159 81 Y CA 0.881 59.044 58.100 0.104 0.000 1.297 81 Y CB -0.352 38.154 38.460 0.076 0.000 0.974 81 Y HN 0.105 nan 8.280 nan 0.000 0.557 82 E N 0.162 120.034 120.200 -0.547 0.000 2.077 82 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 82 E C 1.916 178.458 176.600 -0.096 0.000 0.989 82 E CA 1.466 57.578 56.400 -0.480 0.000 0.800 82 E CB -0.796 28.750 29.700 -0.257 0.000 0.746 82 E HN 0.632 nan 8.360 nan 0.000 0.452 83 F N 1.679 121.571 119.950 -0.098 0.000 2.250 83 F HA -0.171 4.356 4.527 -0.001 0.000 0.301 83 F C 2.077 177.894 175.800 0.028 0.000 1.077 83 F CA 0.862 58.852 58.000 -0.016 0.000 1.348 83 F CB 0.164 39.165 39.000 0.002 0.000 1.040 83 F HN -0.219 nan 8.300 nan 0.000 0.509 84 V N -0.073 119.903 119.914 0.103 0.000 2.951 84 V HA -0.177 3.943 4.120 -0.001 0.000 0.255 84 V C 2.156 178.307 176.094 0.095 0.000 1.088 84 V CA 1.055 63.416 62.300 0.101 0.000 1.109 84 V CB -0.362 31.558 31.823 0.162 0.000 0.724 84 V HN 0.316 nan 8.190 nan 0.000 0.471 85 L N 0.351 121.584 121.223 0.016 0.000 2.341 85 L HA 0.103 4.442 4.340 -0.001 0.000 0.214 85 L C 2.507 179.394 176.870 0.027 0.000 1.115 85 L CA 1.153 56.007 54.840 0.022 0.000 0.820 85 L CB -0.745 41.301 42.059 -0.021 0.000 0.944 85 L HN 0.446 nan 8.230 nan 0.000 0.452 86 G N -0.496 108.287 108.800 -0.028 0.000 2.414 86 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.215 86 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.215 86 G C 1.467 176.370 174.900 0.006 0.000 1.188 86 G CA 0.571 45.647 45.100 -0.040 0.000 0.783 86 G HN 0.318 nan 8.290 nan 0.000 0.537 87 Y N 1.104 121.336 120.300 -0.114 0.000 2.207 87 Y HA -0.049 4.500 4.550 -0.001 0.000 0.287 87 Y C 2.482 178.496 175.900 0.189 0.000 1.156 87 Y CA 1.308 59.407 58.100 -0.000 0.000 1.182 87 Y CB -0.221 38.233 38.460 -0.011 0.000 0.979 87 Y HN 0.122 nan 8.280 nan 0.000 0.521 88 L N 0.035 121.361 121.223 0.172 0.000 2.005 88 L HA -0.206 4.134 4.340 -0.001 0.000 0.207 88 L C 2.320 179.366 176.870 0.294 0.000 1.072 88 L CA 1.801 56.798 54.840 0.261 0.000 0.744 88 L CB -0.501 41.607 42.059 0.082 0.000 0.895 88 L HN 0.182 nan 8.230 nan 0.000 0.433 89 E N -0.571 119.721 120.200 0.152 0.000 2.533 89 E HA -0.168 4.181 4.350 -0.001 0.000 0.203 89 E C 1.232 177.843 176.600 0.018 0.000 1.101 89 E CA 0.275 56.741 56.400 0.110 0.000 0.894 89 E CB 0.335 30.078 29.700 0.072 0.000 0.843 89 E HN 0.419 nan 8.360 nan 0.000 0.552 90 E N -0.612 119.560 120.200 -0.048 0.000 2.343 90 E HA 0.111 4.460 4.350 -0.001 0.000 0.223 90 E C 0.837 177.260 176.600 -0.296 0.000 0.977 90 E CA 0.375 56.683 56.400 -0.154 0.000 1.027 90 E CB -1.021 28.572 29.700 -0.178 0.000 1.769 90 E HN 0.177 nan 8.360 nan 0.000 0.531 91 G N 1.691 110.197 108.800 -0.490 0.000 2.583 91 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.230 91 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.230 91 G C -0.064 174.109 174.900 -1.212 0.000 1.249 91 G CA 0.093 44.685 45.100 -0.848 0.000 0.857 91 G HN 0.108 nan 8.290 nan 0.000 0.569 92 E N 0.085 119.671 120.200 -1.024 0.000 2.331 92 E HA 0.391 4.740 4.350 -0.001 0.000 0.272 92 E C -0.669 175.384 176.600 -0.911 0.000 1.036 92 E CA -0.525 55.430 56.400 -0.741 0.000 0.864 92 E CB 0.700 30.174 29.700 -0.378 0.000 1.035 92 E HN 0.498 nan 8.360 nan 0.000 0.408 93 W N 2.077 123.386 121.300 0.014 0.000 2.975 93 W HA 0.322 4.981 4.660 -0.001 0.000 0.342 93 W C 0.419 176.948 176.519 0.016 0.000 1.168 93 W CA -0.953 56.419 57.345 0.045 0.000 1.141 93 W CB 1.145 30.705 29.460 0.167 0.000 1.445 93 W HN 0.228 nan 8.180 nan 0.000 0.560 94 V N 1.380 121.488 119.914 0.324 0.000 2.725 94 V HA 0.375 4.495 4.120 -0.001 0.000 0.247 94 V C 0.584 176.715 176.094 0.062 0.000 1.058 94 V CA 1.195 63.575 62.300 0.132 0.000 1.080 94 V CB -0.400 31.501 31.823 0.130 0.000 0.713 94 V HN 0.611 nan 8.190 nan 0.000 0.465 95 A N -1.247 121.669 122.820 0.160 0.000 2.571 95 A HA 0.562 4.881 4.320 -0.001 0.000 0.296 95 A C -1.280 176.498 177.584 0.324 0.000 1.005 95 A CA -0.612 51.495 52.037 0.115 0.000 0.682 95 A CB 0.199 19.183 19.000 -0.027 0.000 1.292 95 A HN 0.090 nan 8.150 nan 0.000 0.420 96 F N 1.804 121.723 119.950 -0.052 0.000 2.368 96 F HA 0.468 4.995 4.527 -0.001 0.000 0.362 96 F C 1.324 177.091 175.800 -0.055 0.000 1.137 96 F CA -0.241 57.709 58.000 -0.084 0.000 1.161 96 F CB 1.423 40.399 39.000 -0.040 0.000 1.265 96 F HN 0.780 nan 8.300 nan 0.000 0.530 97 G N 2.159 110.990 108.800 0.051 0.000 2.367 97 G HA2 0.315 4.274 3.960 -0.001 0.000 0.314 97 G HA3 0.315 4.274 3.960 -0.001 0.000 0.314 97 G C -0.487 174.451 174.900 0.064 0.000 1.130 97 G CA -0.342 44.774 45.100 0.027 0.000 0.864 97 G HN 0.566 nan 8.290 nan 0.000 0.486 98 E N -0.637 119.593 120.200 0.049 0.000 2.560 98 E HA -0.218 4.131 4.350 -0.001 0.000 0.158 98 E C -0.020 176.689 176.600 0.182 0.000 1.709 98 E CA 1.130 57.639 56.400 0.182 0.000 0.653 98 E CB -1.319 28.613 29.700 0.386 0.000 1.090 98 E HN 0.793 nan 8.360 nan 0.000 0.355 99 I N -2.301 118.330 120.570 0.102 0.000 2.865 99 I HA 0.937 5.106 4.170 -0.001 0.000 0.302 99 I C 0.545 176.668 176.117 0.010 0.000 1.140 99 I CA -0.295 61.037 61.300 0.052 0.000 1.021 99 I CB 2.842 40.874 38.000 0.054 0.000 1.233 99 I HN 0.319 nan 8.210 nan 0.000 0.427 100 G N 3.519 112.295 108.800 -0.039 0.000 2.351 100 G HA2 0.317 4.277 3.960 -0.001 0.000 0.279 100 G HA3 0.317 4.277 3.960 -0.001 0.000 0.279 100 G C -1.893 172.942 174.900 -0.108 0.000 1.297 100 G CA -1.035 44.011 45.100 -0.089 0.000 0.886 100 G HN 0.697 nan 8.290 nan 0.000 0.493 101 L N -0.511 120.624 121.223 -0.145 0.000 2.313 101 L HA 0.862 5.202 4.340 -0.001 0.000 0.268 101 L C 0.874 177.663 176.870 -0.134 0.000 1.010 101 L CA -0.593 54.178 54.840 -0.114 0.000 0.814 101 L CB 1.983 43.984 42.059 -0.096 0.000 1.304 101 L HN 0.861 nan 8.230 nan 0.000 0.441 102 E N 0.358 120.518 120.200 -0.067 0.000 3.701 102 E HA 0.233 4.582 4.350 -0.001 0.000 0.206 102 E C 0.543 177.136 176.600 -0.011 0.000 1.229 102 E CA 0.128 56.514 56.400 -0.023 0.000 1.573 102 E CB 0.235 29.961 29.700 0.044 0.000 1.449 102 E HN 0.519 nan 8.360 nan 0.000 0.618 103 L N 1.298 122.517 121.223 -0.006 0.000 2.928 103 L HA 0.383 4.722 4.340 -0.001 0.000 0.246 103 L C 0.781 177.642 176.870 -0.015 0.000 1.239 103 L CA -0.074 54.763 54.840 -0.004 0.000 1.035 103 L CB 1.121 43.183 42.059 0.005 0.000 1.360 103 L HN 0.121 nan 8.230 nan 0.000 0.529 104 V N 0.429 120.327 119.914 -0.026 0.000 2.167 104 V HA -0.334 3.785 4.120 -0.001 0.000 0.105 104 V C 1.012 177.091 176.094 -0.026 0.000 0.454 104 V CA 1.575 63.858 62.300 -0.029 0.000 1.344 104 V CB -1.554 30.255 31.823 -0.023 0.000 1.586 104 V HN 0.757 nan 8.190 nan 0.000 0.935 105 T N 1.728 116.267 114.554 -0.025 0.000 2.908 105 T HA 0.072 4.421 4.350 -0.001 0.000 0.325 105 T C 1.178 175.858 174.700 -0.034 0.000 1.092 105 T CA 0.481 62.565 62.100 -0.026 0.000 1.125 105 T CB 0.597 69.448 68.868 -0.028 0.000 1.016 105 T HN 0.822 nan 8.240 nan 0.000 0.550 106 D N 1.542 121.924 120.400 -0.031 0.000 2.219 106 D HA -0.165 4.474 4.640 -0.001 0.000 0.205 106 D C 1.680 177.947 176.300 -0.055 0.000 0.970 106 D CA 1.003 54.983 54.000 -0.032 0.000 0.851 106 D CB -0.346 40.441 40.800 -0.022 0.000 0.943 106 D HN 0.831 nan 8.370 nan 0.000 0.488 107 E N 1.055 121.213 120.200 -0.070 0.000 2.110 107 E HA -0.232 4.118 4.350 -0.001 0.000 0.193 107 E C 1.767 178.277 176.600 -0.150 0.000 0.988 107 E CA 1.278 57.605 56.400 -0.122 0.000 0.804 107 E CB 0.042 29.678 29.700 -0.106 0.000 0.745 107 E HN 0.453 nan 8.360 nan 0.000 0.458 108 E N 0.616 120.759 120.200 -0.095 0.000 2.028 108 E HA -0.174 4.176 4.350 -0.001 0.000 0.190 108 E C 2.257 178.811 176.600 -0.075 0.000 0.984 108 E CA 1.117 57.466 56.400 -0.084 0.000 0.800 108 E CB -0.167 29.498 29.700 -0.058 0.000 0.758 108 E HN 0.336 nan 8.360 nan 0.000 0.448 109 I N 1.750 122.285 120.570 -0.058 0.000 2.143 109 I HA -0.324 3.846 4.170 -0.001 0.000 0.245 109 I C 2.463 178.565 176.117 -0.026 0.000 1.068 109 I CA 1.703 62.980 61.300 -0.039 0.000 1.326 109 I CB -1.239 36.745 38.000 -0.027 0.000 1.028 109 I HN 0.235 nan 8.210 nan 0.000 0.412 110 E N 0.669 120.841 120.200 -0.046 0.000 2.047 110 E HA -0.167 4.182 4.350 -0.001 0.000 0.191 110 E C 2.405 179.013 176.600 0.013 0.000 0.987 110 E CA 1.094 57.486 56.400 -0.013 0.000 0.799 110 E CB 0.106 29.775 29.700 -0.051 0.000 0.752 110 E HN 0.239 nan 8.360 nan 0.000 0.449 111 V N 1.645 121.472 119.914 -0.145 0.000 2.515 111 V HA -0.161 3.958 4.120 -0.001 0.000 0.250 111 V C 2.098 178.237 176.094 0.075 0.000 1.058 111 V CA 1.125 63.398 62.300 -0.045 0.000 1.064 111 V CB -0.142 31.575 31.823 -0.177 0.000 0.675 111 V HN 0.388 nan 8.190 nan 0.000 0.461 112 L N 0.157 121.388 121.223 0.014 0.000 2.068 112 L HA -0.095 4.245 4.340 -0.001 0.000 0.204 112 L C 2.361 179.245 176.870 0.023 0.000 1.076 112 L CA 2.605 57.449 54.840 0.008 0.000 0.753 112 L CB -0.994 41.043 42.059 -0.037 0.000 0.910 112 L HN 0.376 nan 8.230 nan 0.000 0.439 113 K N -0.068 120.349 120.400 0.029 0.000 1.985 113 K HA -0.154 4.166 4.320 -0.001 0.000 0.210 113 K C 2.034 178.691 176.600 0.094 0.000 1.047 113 K CA 1.970 58.282 56.287 0.043 0.000 0.932 113 K CB -0.049 32.479 32.500 0.046 0.000 0.716 113 K HN 0.259 nan 8.250 nan 0.000 0.439 114 S N 1.003 116.789 115.700 0.143 0.000 2.392 114 S HA -0.252 4.217 4.470 -0.001 0.000 0.232 114 S C 1.894 176.601 174.600 0.177 0.000 1.041 114 S CA 1.730 60.037 58.200 0.178 0.000 1.026 114 S CB -0.309 63.056 63.200 0.276 0.000 0.845 114 S HN 0.421 nan 8.310 nan 0.000 0.465 115 Q N 0.427 120.335 119.800 0.180 0.000 1.984 115 Q HA 0.119 4.458 4.340 -0.001 0.000 0.196 115 Q C 2.314 178.462 176.000 0.246 0.000 0.975 115 Q CA 0.891 56.833 55.803 0.231 0.000 0.827 115 Q CB -0.396 28.458 28.738 0.193 0.000 0.894 115 Q HN 0.414 nan 8.270 nan 0.000 0.438 116 L N 1.213 122.503 121.223 0.112 0.000 2.189 116 L HA -0.256 4.083 4.340 -0.001 0.000 0.214 116 L C 2.568 179.552 176.870 0.190 0.000 1.097 116 L CA 1.188 56.022 54.840 -0.009 0.000 0.764 116 L CB -0.505 41.366 42.059 -0.313 0.000 0.900 116 L HN 0.406 nan 8.230 nan 0.000 0.436 117 E N 0.737 121.037 120.200 0.167 0.000 2.006 117 E HA -0.271 4.078 4.350 -0.001 0.000 0.192 117 E C 2.246 178.960 176.600 0.190 0.000 0.993 117 E CA 1.412 57.923 56.400 0.184 0.000 0.808 117 E CB -0.154 29.628 29.700 0.136 0.000 0.764 117 E HN 0.298 nan 8.360 nan 0.000 0.449 118 L N 1.489 122.825 121.223 0.188 0.000 2.051 118 L HA -0.185 4.154 4.340 -0.001 0.000 0.214 118 L C 2.352 179.310 176.870 0.147 0.000 1.076 118 L CA 2.507 57.457 54.840 0.184 0.000 0.758 118 L CB -0.988 41.221 42.059 0.250 0.000 0.890 118 L HN 0.231 nan 8.230 nan 0.000 0.433 119 A N -0.617 122.292 122.820 0.149 0.000 1.948 119 A HA -0.308 4.012 4.320 -0.001 0.000 0.220 119 A C 2.488 180.072 177.584 -0.001 0.000 1.177 119 A CA 2.137 54.137 52.037 -0.061 0.000 0.636 119 A CB -0.720 18.297 19.000 0.029 0.000 0.815 119 A HN 0.588 nan 8.150 nan 0.000 0.449 120 K N -0.590 119.881 120.400 0.119 0.000 2.211 120 K HA -0.072 4.247 4.320 -0.001 0.000 0.203 120 K C 0.983 177.559 176.600 -0.040 0.000 1.050 120 K CA 0.304 56.573 56.287 -0.030 0.000 0.945 120 K CB -0.023 32.504 32.500 0.044 0.000 0.732 120 K HN 0.482 nan 8.250 nan 0.000 0.451 124 V N -0.346 119.429 119.914 -0.232 0.000 2.588 124 V HA 0.843 4.962 4.120 -0.001 0.000 0.304 124 V C -2.430 173.506 176.094 -0.264 0.000 1.042 124 V CA -1.995 60.136 62.300 -0.282 0.000 0.877 124 V CB 1.702 33.276 31.823 -0.415 0.000 0.996 124 V HN 0.019 nan 8.190 nan 0.000 0.425 125 P HA 0.237 nan 4.420 nan 0.000 0.270 125 P C -0.645 176.672 177.300 0.029 0.000 1.223 125 P CA -0.035 62.989 63.100 -0.127 0.000 0.785 125 P CB 0.866 32.181 31.700 -0.642 0.000 0.923 126 C N 1.843 121.297 119.300 0.256 0.000 2.547 126 C HA 0.477 4.937 4.460 -0.001 0.000 0.313 126 C C 0.157 175.273 174.990 0.211 0.000 1.191 126 C CA -0.340 58.803 59.018 0.210 0.000 1.474 126 C CB 0.642 28.439 27.740 0.095 0.000 2.081 126 C HN 0.391 nan 8.230 nan 0.000 0.476 127 I N 3.853 124.491 120.570 0.115 0.000 2.479 127 I HA 0.281 4.451 4.170 -0.001 0.000 0.279 127 I C -0.015 176.075 176.117 -0.044 0.000 1.102 127 I CA 0.082 61.386 61.300 0.006 0.000 1.196 127 I CB -0.319 37.631 38.000 -0.084 0.000 1.427 127 I HN 0.424 nan 8.210 nan 0.000 0.503 128 I N 4.486 125.018 120.570 -0.064 0.000 2.692 128 I HA 0.073 4.242 4.170 -0.001 0.000 0.284 128 I C 0.528 176.637 176.117 -0.013 0.000 1.159 128 I CA 0.072 61.333 61.300 -0.064 0.000 1.423 128 I CB 0.076 37.991 38.000 -0.142 0.000 1.380 128 I HN 0.502 nan 8.210 nan 0.000 0.580 129 H N 3.375 122.413 119.070 -0.053 0.000 2.469 129 H HA 0.552 5.108 4.556 -0.001 0.000 0.342 129 H C -0.976 174.384 175.328 0.054 0.000 1.115 129 H CA -0.633 55.427 56.048 0.021 0.000 1.204 129 H CB 1.146 31.002 29.762 0.157 0.000 1.492 129 H HN 0.559 nan 8.280 nan 0.000 0.499 130 T N 8.073 122.574 114.554 -0.088 0.000 2.744 130 T HA 0.253 4.603 4.350 -0.001 0.000 0.291 130 T C -2.447 172.176 174.700 -0.128 0.000 0.957 130 T CA -1.213 60.795 62.100 -0.153 0.000 1.002 130 T CB 0.909 69.793 68.868 0.026 0.000 0.919 130 T HN 0.600 nan 8.240 nan 0.000 0.468 131 P HA 0.076 nan 4.420 nan 0.000 0.267 131 P C 0.867 178.207 177.300 0.066 0.000 1.201 131 P CA -0.295 62.781 63.100 -0.039 0.000 0.775 131 P CB 0.656 32.316 31.700 -0.067 0.000 0.854 132 R N 1.834 122.392 120.500 0.097 0.000 2.210 132 R HA 0.020 4.360 4.340 -0.001 0.000 0.203 132 R C 1.877 178.202 176.300 0.042 0.000 1.010 132 R CA 1.322 57.460 56.100 0.063 0.000 1.008 132 R CB -0.697 29.632 30.300 0.048 0.000 0.923 132 R HN 0.667 nan 8.270 nan 0.000 0.469 133 G N 0.844 109.667 108.800 0.038 0.000 2.654 133 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.215 133 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.215 133 G C 0.411 175.321 174.900 0.016 0.000 1.310 133 G CA 0.089 45.204 45.100 0.025 0.000 0.866 133 G HN 0.309 nan 8.290 nan 0.000 0.558 134 N N 0.686 119.391 118.700 0.008 0.000 2.802 134 N HA 0.191 4.930 4.740 -0.001 0.000 0.288 134 N C 0.960 176.467 175.510 -0.004 0.000 1.268 134 N CA -0.101 52.949 53.050 -0.000 0.000 1.035 134 N CB 0.928 39.411 38.487 -0.006 0.000 1.353 134 N HN 0.367 nan 8.380 nan 0.000 0.522 135 K N 0.203 120.607 120.400 0.007 0.000 2.589 135 K HA -0.081 4.238 4.320 -0.001 0.000 0.195 135 K C 0.855 177.459 176.600 0.006 0.000 1.040 135 K CA 0.885 57.179 56.287 0.012 0.000 0.950 135 K CB 0.096 32.618 32.500 0.038 0.000 0.781 135 K HN 0.267 nan 8.250 nan 0.000 0.486 136 L N -1.069 120.153 121.223 -0.002 0.000 2.694 136 L HA 0.254 4.594 4.340 -0.001 0.000 0.228 136 L C 1.394 178.258 176.870 -0.010 0.000 1.048 136 L CA 0.614 55.451 54.840 -0.006 0.000 0.887 136 L CB 0.297 42.351 42.059 -0.010 0.000 1.265 136 L HN -0.181 nan 8.230 nan 0.000 0.492 137 K N -0.197 120.197 120.400 -0.011 0.000 2.305 137 K HA 0.277 4.596 4.320 -0.001 0.000 0.199 137 K C 1.802 178.391 176.600 -0.019 0.000 1.047 137 K CA 1.084 57.364 56.287 -0.013 0.000 0.976 137 K CB 0.096 32.590 32.500 -0.010 0.000 0.765 137 K HN 0.378 nan 8.250 nan 0.000 0.474 138 A N -0.423 122.382 122.820 -0.026 0.000 1.887 138 A HA -0.041 4.278 4.320 -0.001 0.000 0.212 138 A C 1.983 179.538 177.584 -0.049 0.000 1.198 138 A CA 1.551 53.562 52.037 -0.042 0.000 0.628 138 A CB -0.900 18.066 19.000 -0.058 0.000 0.847 138 A HN 0.355 nan 8.150 nan 0.000 0.449 139 T N -0.715 113.814 114.554 -0.041 0.000 2.849 139 T HA -0.178 4.171 4.350 -0.001 0.000 0.270 139 T C 1.931 176.616 174.700 -0.025 0.000 1.066 139 T CA 1.357 63.434 62.100 -0.038 0.000 1.130 139 T CB -0.284 68.575 68.868 -0.015 0.000 0.864 139 T HN 0.453 nan 8.240 nan 0.000 0.481 140 R N 1.057 121.547 120.500 -0.017 0.000 2.075 140 R HA -0.087 4.253 4.340 -0.001 0.000 0.230 140 R C 2.599 178.892 176.300 -0.012 0.000 1.140 140 R CA 1.203 57.299 56.100 -0.007 0.000 0.928 140 R CB -0.172 30.124 30.300 -0.006 0.000 0.834 140 R HN 0.078 nan 8.270 nan 0.000 0.429 141 K N 0.020 120.408 120.400 -0.021 0.000 2.059 141 K HA -0.148 4.171 4.320 -0.001 0.000 0.212 141 K C 1.992 178.571 176.600 -0.035 0.000 1.050 141 K CA 2.151 58.424 56.287 -0.024 0.000 0.927 141 K CB -0.622 31.860 32.500 -0.030 0.000 0.714 141 K HN 0.264 nan 8.250 nan 0.000 0.447 142 T N 1.724 116.245 114.554 -0.054 0.000 2.622 142 T HA -0.168 4.181 4.350 -0.001 0.000 0.266 142 T C 1.735 176.390 174.700 -0.074 0.000 1.047 142 T CA 1.222 63.273 62.100 -0.082 0.000 1.159 142 T CB -0.219 68.587 68.868 -0.105 0.000 0.863 142 T HN 0.041 nan 8.240 nan 0.000 0.422 143 L N 1.141 122.339 121.223 -0.041 0.000 2.353 143 L HA 0.034 4.373 4.340 -0.001 0.000 0.220 143 L C 2.324 179.215 176.870 0.034 0.000 1.133 143 L CA 1.399 56.242 54.840 0.006 0.000 0.798 143 L CB -0.630 41.453 42.059 0.040 0.000 0.922 143 L HN 0.357 nan 8.230 nan 0.000 0.445 144 E N -0.589 119.617 120.200 0.010 0.000 2.060 144 E HA -0.142 4.207 4.350 -0.001 0.000 0.189 144 E C 2.124 178.736 176.600 0.020 0.000 0.974 144 E CA 0.605 57.017 56.400 0.021 0.000 0.808 144 E CB 0.195 29.900 29.700 0.010 0.000 0.768 144 E HN 0.302 nan 8.360 nan 0.000 0.453 145 I N 1.444 122.010 120.570 -0.006 0.000 2.179 145 I HA -0.239 3.931 4.170 -0.001 0.000 0.242 145 I C 2.631 178.745 176.117 -0.005 0.000 1.088 145 I CA 0.753 62.047 61.300 -0.011 0.000 1.357 145 I CB -1.187 36.788 38.000 -0.041 0.000 1.051 145 I HN 0.242 nan 8.210 nan 0.000 0.409 146 L N 1.165 122.363 121.223 -0.042 0.000 2.187 146 L HA -0.215 4.124 4.340 -0.001 0.000 0.213 146 L C 2.472 179.434 176.870 0.153 0.000 1.100 146 L CA 1.741 56.554 54.840 -0.045 0.000 0.765 146 L CB -0.721 41.210 42.059 -0.214 0.000 0.904 146 L HN 0.299 nan 8.230 nan 0.000 0.437 147 E N -0.655 119.629 120.200 0.140 0.000 2.015 147 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 147 E C 2.270 178.945 176.600 0.126 0.000 0.991 147 E CA 1.899 58.393 56.400 0.155 0.000 0.802 147 E CB -0.548 29.213 29.700 0.102 0.000 0.759 147 E HN 0.542 nan 8.360 nan 0.000 0.447 148 S N 1.052 116.805 115.700 0.089 0.000 2.369 148 S HA -0.199 4.271 4.470 -0.001 0.000 0.225 148 S C 1.972 176.631 174.600 0.098 0.000 1.043 148 S CA 1.536 59.782 58.200 0.077 0.000 1.074 148 S CB -0.857 62.377 63.200 0.056 0.000 0.962 148 S HN 0.327 nan 8.310 nan 0.000 0.433 149 L N 2.098 123.394 121.223 0.122 0.000 2.551 149 L HA -0.016 4.323 4.340 -0.001 0.000 0.230 149 L C 0.940 177.923 176.870 0.188 0.000 1.163 149 L CA 1.604 56.540 54.840 0.160 0.000 0.826 149 L CB -2.326 39.857 42.059 0.206 0.000 0.943 149 L HN 0.507 nan 8.230 nan 0.000 0.452 150 D N -0.952 119.557 120.400 0.183 0.000 2.699 150 D HA -0.299 4.340 4.640 -0.001 0.000 0.239 150 D C -0.017 176.412 176.300 0.214 0.000 1.136 150 D CA 0.212 54.308 54.000 0.160 0.000 0.668 150 D CB -1.324 39.528 40.800 0.087 0.000 1.060 150 D HN 0.089 nan 8.370 nan 0.000 0.429 151 F N 0.936 120.985 119.950 0.165 0.000 2.543 151 F HA 0.273 4.800 4.527 -0.001 0.000 0.375 151 F C -1.321 174.636 175.800 0.261 0.000 1.075 151 F CA -1.601 56.521 58.000 0.203 0.000 1.225 151 F CB 0.497 39.621 39.000 0.207 0.000 1.099 151 F HN -0.002 nan 8.300 nan 0.000 0.561 152 P HA 0.017 nan 4.420 nan 0.000 0.267 152 P C -0.397 177.005 177.300 0.171 0.000 1.205 152 P CA -0.038 63.045 63.100 -0.028 0.000 0.765 152 P CB 0.917 32.529 31.700 -0.147 0.000 0.828 153 A N 2.923 125.764 122.820 0.035 0.000 2.253 153 A HA -0.079 4.241 4.320 -0.001 0.000 0.203 153 A C 0.774 178.550 177.584 0.321 0.000 1.272 153 A CA 0.904 52.952 52.037 0.019 0.000 0.847 153 A CB -0.820 18.020 19.000 -0.266 0.000 0.772 153 A HN 0.488 nan 8.150 nan 0.000 0.494 154 D N -1.558 119.051 120.400 0.349 0.000 2.673 154 D HA 0.228 4.867 4.640 -0.001 0.000 0.278 154 D C 0.010 176.531 176.300 0.369 0.000 1.393 154 D CA -0.038 54.249 54.000 0.478 0.000 0.805 154 D CB 0.912 41.898 40.800 0.310 0.000 1.110 154 D HN 0.317 nan 8.370 nan 0.000 0.476 155 L N 0.276 121.739 121.223 0.400 0.000 3.386 155 L HA 0.441 4.780 4.340 -0.001 0.000 0.307 155 L C -0.555 176.705 176.870 0.651 0.000 1.235 155 L CA 0.116 55.171 54.840 0.359 0.000 1.056 155 L CB 1.003 43.044 42.059 -0.030 0.000 1.453 155 L HN -0.052 nan 8.230 nan 0.000 0.615 156 A N -0.817 122.355 122.820 0.587 0.000 2.515 156 A HA 0.857 5.176 4.320 -0.001 0.000 0.298 156 A C -1.612 175.972 177.584 0.000 0.000 1.059 156 A CA -0.502 51.709 52.037 0.290 0.000 0.698 156 A CB 2.045 21.087 19.000 0.070 0.000 1.289 156 A HN -0.167 nan 8.150 nan 0.000 0.404 157 V N 2.674 122.478 119.914 -0.183 0.000 2.567 157 V HA 0.297 4.416 4.120 -0.001 0.000 0.298 157 V C -0.967 175.041 176.094 -0.143 0.000 1.047 157 V CA -0.248 61.896 62.300 -0.261 0.000 0.880 157 V CB 1.387 32.822 31.823 -0.648 0.000 1.009 157 V HN 0.762 nan 8.190 nan 0.000 0.429 158 I N 4.573 125.101 120.570 -0.068 0.000 2.496 158 I HA 0.305 4.474 4.170 -0.001 0.000 0.285 158 I C 0.416 176.511 176.117 -0.035 0.000 1.080 158 I CA 0.764 62.031 61.300 -0.056 0.000 1.404 158 I CB 0.337 38.330 38.000 -0.012 0.000 1.403 158 I HN 0.527 nan 8.210 nan 0.000 0.539 159 D N 4.312 124.665 120.400 -0.079 0.000 2.340 159 D HA 0.316 4.955 4.640 -0.001 0.000 0.243 159 D C -0.110 176.120 176.300 -0.118 0.000 0.988 159 D CA -0.211 53.697 54.000 -0.153 0.000 0.959 159 D CB 0.867 41.485 40.800 -0.304 0.000 1.226 159 D HN 0.521 nan 8.370 nan 0.000 0.509 160 H N -0.703 118.461 119.070 0.157 0.000 2.770 160 H HA -0.119 4.436 4.556 -0.001 0.000 0.309 160 H C -0.363 175.030 175.328 0.109 0.000 1.206 160 H CA 0.106 56.230 56.048 0.127 0.000 1.147 160 H CB -2.300 27.553 29.762 0.152 0.000 1.422 160 H HN -0.016 nan 8.280 nan 0.000 0.420 161 V N 1.497 121.525 119.914 0.189 0.000 2.377 161 V HA -0.000 4.119 4.120 -0.001 0.000 0.254 161 V C 1.258 177.452 176.094 0.166 0.000 1.060 161 V CA -0.104 62.293 62.300 0.161 0.000 1.068 161 V CB 0.425 32.354 31.823 0.177 0.000 1.113 161 V HN 0.369 nan 8.190 nan 0.000 0.484 162 N N 3.215 122.005 118.700 0.150 0.000 2.399 162 N HA 0.095 4.835 4.740 -0.001 0.000 0.250 162 N C 0.908 176.534 175.510 0.193 0.000 1.272 162 N CA -0.219 52.924 53.050 0.156 0.000 0.928 162 N CB 0.379 38.940 38.487 0.123 0.000 1.158 162 N HN 0.471 nan 8.380 nan 0.000 0.463 163 F N 0.535 120.511 119.950 0.044 0.000 2.154 163 F HA -0.105 4.421 4.527 -0.001 0.000 0.301 163 F C 1.238 177.066 175.800 0.046 0.000 1.087 163 F CA 1.091 59.114 58.000 0.039 0.000 1.274 163 F CB 0.346 39.361 39.000 0.025 0.000 1.009 163 F HN 0.453 nan 8.300 nan 0.000 0.485 164 E N 0.575 120.674 120.200 -0.169 0.000 2.341 164 E HA 0.083 4.432 4.350 -0.001 0.000 0.279 164 E C 0.197 176.731 176.600 -0.109 0.000 1.395 164 E CA 0.219 56.450 56.400 -0.281 0.000 1.648 164 E CB 0.166 29.738 29.700 -0.214 0.000 1.524 164 E HN 0.352 nan 8.360 nan 0.000 0.462 165 T N -0.768 113.754 114.554 -0.053 0.000 3.862 165 T HA -0.068 4.281 4.350 -0.001 0.000 0.296 165 T C 0.888 175.617 174.700 0.050 0.000 0.900 165 T CA -0.155 61.946 62.100 0.002 0.000 0.776 165 T CB -0.434 68.448 68.868 0.024 0.000 1.186 165 T HN 0.230 nan 8.240 nan 0.000 0.832 166 L N 2.359 123.633 121.223 0.085 0.000 2.353 166 L HA 0.258 4.597 4.340 -0.001 0.000 0.220 166 L C 0.553 177.512 176.870 0.147 0.000 1.133 166 L CA 1.534 56.472 54.840 0.164 0.000 0.798 166 L CB -0.453 41.751 42.059 0.241 0.000 0.922 166 L HN 0.303 nan 8.230 nan 0.000 0.445 170 L N 0.573 121.831 121.223 0.058 0.000 2.141 170 L HA -0.001 4.339 4.340 -0.001 0.000 0.209 170 L C 2.013 178.883 176.870 -0.000 0.000 1.094 170 L CA 2.144 57.003 54.840 0.031 0.000 0.763 170 L CB -0.148 41.956 42.059 0.075 0.000 0.908 170 L HN 0.439 nan 8.230 nan 0.000 0.437 171 E N -0.450 119.756 120.200 0.010 0.000 2.533 171 E HA -0.079 4.271 4.350 -0.001 0.000 0.203 171 E C -0.036 176.555 176.600 -0.015 0.000 1.101 171 E CA 0.290 56.687 56.400 -0.005 0.000 0.894 171 E CB 0.083 29.785 29.700 0.004 0.000 0.843 171 E HN 0.454 nan 8.360 nan 0.000 0.552 172 T N -1.310 113.235 114.554 -0.015 0.000 2.883 172 T HA 0.290 4.640 4.350 -0.001 0.000 0.284 172 T C 0.440 175.065 174.700 -0.125 0.000 1.041 172 T CA -0.875 61.196 62.100 -0.047 0.000 1.007 172 T CB 1.321 70.233 68.868 0.073 0.000 1.220 172 T HN -0.165 nan 8.240 nan 0.000 0.552 173 E N -0.380 119.663 120.200 -0.262 0.000 2.538 173 E HA 0.185 4.534 4.350 -0.001 0.000 0.207 173 E C -0.622 175.800 176.600 -0.297 0.000 1.002 173 E CA -0.078 56.143 56.400 -0.298 0.000 0.952 173 E CB 0.158 29.672 29.700 -0.309 0.000 1.031 173 E HN 0.514 nan 8.360 nan 0.000 0.476 174 Y N -0.396 119.881 120.300 -0.039 0.000 2.299 174 Y HA 0.103 4.652 4.550 -0.001 0.000 0.335 174 Y C 0.707 176.590 175.900 -0.028 0.000 1.287 174 Y CA -0.636 57.490 58.100 0.044 0.000 1.424 174 Y CB 0.283 38.791 38.460 0.081 0.000 1.326 174 Y HN -0.079 nan 8.280 nan 0.000 0.567 175 W N 1.924 123.226 121.300 0.002 0.000 2.202 175 W HA 0.483 5.142 4.660 -0.001 0.000 0.332 175 W C -0.637 175.789 176.519 -0.155 0.000 1.263 175 W CA -0.306 56.936 57.345 -0.172 0.000 1.223 175 W CB 0.144 29.402 29.460 -0.337 0.000 1.128 175 W HN 0.115 nan 8.180 nan 0.000 0.573 176 I N 2.513 123.123 120.570 0.067 0.000 2.404 176 I HA 0.483 4.653 4.170 -0.001 0.000 0.293 176 I C 0.766 176.995 176.117 0.187 0.000 0.992 176 I CA -0.795 60.564 61.300 0.098 0.000 1.149 176 I CB 1.257 39.312 38.000 0.092 0.000 1.315 176 I HN 0.499 nan 8.210 nan 0.000 0.446 177 G N 6.893 115.779 108.800 0.143 0.000 2.335 177 G HA2 0.633 4.592 3.960 -0.001 0.000 0.316 177 G HA3 0.633 4.592 3.960 -0.001 0.000 0.316 177 G C -0.751 174.257 174.900 0.181 0.000 1.129 177 G CA -0.483 44.702 45.100 0.141 0.000 0.899 177 G HN 0.448 nan 8.290 nan 0.000 0.448 178 L N 2.484 123.820 121.223 0.189 0.000 2.277 178 L HA 0.318 4.657 4.340 -0.001 0.000 0.284 178 L C 0.589 177.535 176.870 0.127 0.000 1.028 178 L CA -0.612 54.311 54.840 0.138 0.000 0.835 178 L CB 1.673 43.767 42.059 0.058 0.000 1.215 178 L HN 0.508 nan 8.230 nan 0.000 0.425 179 T N 2.087 116.734 114.554 0.155 0.000 2.743 179 T HA 0.262 4.611 4.350 -0.001 0.000 0.293 179 T C 1.073 175.823 174.700 0.085 0.000 0.945 179 T CA -0.569 61.622 62.100 0.152 0.000 1.030 179 T CB 1.151 70.181 68.868 0.269 0.000 0.912 179 T HN 0.309 nan 8.240 nan 0.000 0.483 180 V N 4.959 124.907 119.914 0.057 0.000 2.788 180 V HA 0.038 4.157 4.120 -0.001 0.000 0.251 180 V C 1.229 177.333 176.094 0.017 0.000 1.068 180 V CA 1.140 63.458 62.300 0.029 0.000 1.090 180 V CB -1.756 30.082 31.823 0.025 0.000 0.710 180 V HN 1.144 nan 8.190 nan 0.000 0.467 190 A N 0.707 123.510 122.820 -0.030 0.000 2.238 190 A HA 0.516 4.835 4.320 -0.001 0.000 0.210 190 A C 1.362 178.910 177.584 -0.059 0.000 1.179 190 A CA 1.251 53.267 52.037 -0.034 0.000 0.827 190 A CB 0.035 19.020 19.000 -0.024 0.000 0.856 190 A HN 0.284 nan 8.150 nan 0.000 0.488 191 A N -0.488 122.282 122.820 -0.083 0.000 2.268 191 A HA 0.224 4.543 4.320 -0.001 0.000 0.221 191 A C 1.648 179.133 177.584 -0.164 0.000 1.287 191 A CA 0.304 52.264 52.037 -0.128 0.000 0.902 191 A CB -0.512 18.391 19.000 -0.162 0.000 0.877 191 A HN 0.312 nan 8.150 nan 0.000 0.487 192 R N -0.376 120.050 120.500 -0.124 0.000 2.246 192 R HA 0.104 4.443 4.340 -0.001 0.000 0.199 192 R C 1.425 177.624 176.300 -0.169 0.000 0.984 192 R CA 0.723 56.739 56.100 -0.139 0.000 1.015 192 R CB -0.490 29.755 30.300 -0.092 0.000 0.930 192 R HN 0.621 nan 8.270 nan 0.000 0.475 193 I N -0.913 119.577 120.570 -0.133 0.000 2.194 193 I HA -0.237 3.932 4.170 -0.001 0.000 0.246 193 I C 2.117 178.147 176.117 -0.145 0.000 1.093 193 I CA 1.062 62.285 61.300 -0.128 0.000 1.355 193 I CB -1.171 36.779 38.000 -0.084 0.000 1.046 193 I HN -0.081 nan 8.210 nan 0.000 0.413 194 V N 1.342 121.176 119.914 -0.134 0.000 2.688 194 V HA -0.166 3.953 4.120 -0.001 0.000 0.256 194 V C 2.369 178.388 176.094 -0.124 0.000 1.084 194 V CA 1.704 63.938 62.300 -0.111 0.000 1.103 194 V CB -0.778 30.978 31.823 -0.112 0.000 0.688 194 V HN 0.525 nan 8.190 nan 0.000 0.480 195 A N 0.602 123.302 122.820 -0.201 0.000 2.250 195 A HA 0.025 4.344 4.320 -0.001 0.000 0.208 195 A C 1.499 178.734 177.584 -0.582 0.000 1.254 195 A CA 0.829 52.691 52.037 -0.292 0.000 0.858 195 A CB -0.548 18.274 19.000 -0.296 0.000 0.820 195 A HN 0.879 nan 8.150 nan 0.000 0.484 196 E N -0.495 119.476 120.200 -0.381 0.000 2.437 196 E HA -0.034 4.315 4.350 -0.001 0.000 0.189 196 E C 1.085 177.571 176.600 -0.189 0.000 1.054 196 E CA 0.511 56.712 56.400 -0.332 0.000 0.874 196 E CB -0.895 28.701 29.700 -0.173 0.000 1.011 196 E HN 0.773 nan 8.360 nan 0.000 0.474 197 H N -0.237 118.830 119.070 -0.004 0.000 2.444 197 H HA -0.071 4.484 4.556 -0.001 0.000 0.294 197 H C 0.876 176.248 175.328 0.073 0.000 1.125 197 H CA 1.364 57.434 56.048 0.037 0.000 1.230 197 H CB -0.762 29.031 29.762 0.051 0.000 1.361 197 H HN 0.237 nan 8.280 nan 0.000 0.508 201 R N 1.223 121.340 120.500 -0.638 0.000 4.231 201 R HA 0.394 4.734 4.340 -0.001 0.000 0.250 201 R C -0.802 175.191 176.300 -0.511 0.000 1.600 201 R CA -0.160 55.541 56.100 -0.664 0.000 1.523 201 R CB -0.874 28.917 30.300 -0.849 0.000 1.422 201 R HN -0.071 nan 8.270 nan 0.000 0.759 205 N N 0.224 119.010 118.700 0.143 0.000 2.336 205 N HA 0.254 4.993 4.740 -0.001 0.000 0.290 205 N C 0.177 175.741 175.510 0.090 0.000 1.058 205 N CA -0.050 53.083 53.050 0.140 0.000 0.865 205 N CB 2.122 40.717 38.487 0.180 0.000 1.581 205 N HN 0.446 nan 8.380 nan 0.000 0.480 206 S N 0.875 116.609 115.700 0.057 0.000 2.425 206 S HA -0.070 4.399 4.470 -0.001 0.000 0.225 206 S C 0.513 175.105 174.600 -0.014 0.000 1.024 206 S CA 1.085 59.299 58.200 0.023 0.000 0.951 206 S CB -0.397 62.810 63.200 0.013 0.000 0.796 206 S HN 0.810 nan 8.310 nan 0.000 0.498 207 D N 1.056 121.429 120.400 -0.046 0.000 2.907 207 D HA -0.156 4.484 4.640 -0.001 0.000 0.226 207 D C 0.086 176.330 176.300 -0.093 0.000 1.141 207 D CA 0.749 54.652 54.000 -0.162 0.000 0.779 207 D CB -1.655 39.018 40.800 -0.212 0.000 1.095 207 D HN 0.789 nan 8.370 nan 0.000 0.430 208 A N 0.142 122.933 122.820 -0.048 0.000 2.512 208 A HA 0.496 4.816 4.320 -0.001 0.000 0.278 208 A C 1.387 178.985 177.584 0.023 0.000 1.128 208 A CA 0.958 52.985 52.037 -0.016 0.000 0.818 208 A CB -0.133 18.851 19.000 -0.027 0.000 1.044 208 A HN 0.502 nan 8.150 nan 0.000 0.526 209 G N 0.734 109.585 108.800 0.085 0.000 2.882 209 G HA2 0.388 4.347 3.960 -0.001 0.000 0.164 209 G HA3 0.388 4.347 3.960 -0.001 0.000 0.164 209 G C 0.485 175.423 174.900 0.063 0.000 1.429 209 G CA -0.082 45.133 45.100 0.192 0.000 1.059 209 G HN 0.574 nan 8.290 nan 0.000 0.581 210 Y N 0.320 120.668 120.300 0.081 0.000 2.314 210 Y HA 0.173 4.722 4.550 -0.001 0.000 0.293 210 Y C 2.203 178.118 175.900 0.024 0.000 1.129 210 Y CA 0.723 58.848 58.100 0.041 0.000 1.201 210 Y CB -0.023 38.446 38.460 0.015 0.000 0.999 210 Y HN 0.033 nan 8.280 nan 0.000 0.541 219 A N 0.794 123.611 122.820 -0.005 0.000 3.197 219 A HA 0.554 4.873 4.320 -0.001 0.000 0.263 219 A C 0.354 177.932 177.584 -0.010 0.000 1.524 219 A CA 0.648 52.679 52.037 -0.010 0.000 1.176 219 A CB -0.477 18.512 19.000 -0.018 0.000 1.096 219 A HN 0.513 nan 8.150 nan 0.000 0.655 220 E N 0.016 120.214 120.200 -0.002 0.000 3.428 220 E HA 0.470 4.819 4.350 -0.001 0.000 0.286 220 E C 0.173 176.783 176.600 0.016 0.000 1.204 220 E CA 0.412 56.814 56.400 0.003 0.000 1.015 220 E CB 0.376 30.075 29.700 -0.002 0.000 1.370 220 E HN 0.403 nan 8.360 nan 0.000 0.391 221 A N 0.878 123.712 122.820 0.023 0.000 2.211 221 A HA 0.407 4.726 4.320 -0.001 0.000 0.208 221 A C 1.731 179.344 177.584 0.049 0.000 1.250 221 A CA 0.716 52.771 52.037 0.029 0.000 0.935 221 A CB 0.372 19.385 19.000 0.021 0.000 0.982 221 A HN 0.369 nan 8.150 nan 0.000 0.490 222 A N 0.200 123.058 122.820 0.063 0.000 2.258 222 A HA 0.342 4.662 4.320 -0.001 0.000 0.206 222 A C 1.361 179.027 177.584 0.136 0.000 1.222 222 A CA 1.533 53.628 52.037 0.097 0.000 0.822 222 A CB -0.767 18.296 19.000 0.105 0.000 0.804 222 A HN 1.175 nan 8.150 nan 0.000 0.483 223 V N -5.970 114.016 119.914 0.120 0.000 3.157 223 V HA 0.141 4.261 4.120 -0.001 0.000 0.253 223 V C 1.600 177.760 176.094 0.110 0.000 1.637 223 V CA 0.529 62.931 62.300 0.169 0.000 1.058 223 V CB -0.536 31.394 31.823 0.179 0.000 0.917 223 V HN 0.206 nan 8.190 nan 0.000 0.417 224 K N 0.801 121.241 120.400 0.067 0.000 1.991 224 K HA 0.039 4.358 4.320 -0.001 0.000 0.212 224 K C 1.997 178.618 176.600 0.035 0.000 1.049 224 K CA 2.164 58.477 56.287 0.044 0.000 0.932 224 K CB -0.153 32.363 32.500 0.026 0.000 0.717 224 K HN 0.339 nan 8.250 nan 0.000 0.441 225 I N 0.925 121.511 120.570 0.027 0.000 3.030 225 I HA -0.092 4.078 4.170 -0.001 0.000 0.270 225 I C 2.007 178.130 176.117 0.010 0.000 1.211 225 I CA 0.915 62.219 61.300 0.007 0.000 1.479 225 I CB -0.494 37.501 38.000 -0.008 0.000 1.105 225 I HN 0.160 nan 8.210 nan 0.000 0.447 226 E N 1.386 121.608 120.200 0.035 0.000 2.333 226 E HA -0.233 4.117 4.350 -0.001 0.000 0.198 226 E C 1.957 178.562 176.600 0.009 0.000 1.007 226 E CA 1.120 57.538 56.400 0.030 0.000 0.845 226 E CB 0.034 29.780 29.700 0.075 0.000 0.766 226 E HN 0.377 nan 8.360 nan 0.000 0.507 227 E N -0.919 119.299 120.200 0.031 0.000 2.372 227 E HA 0.112 4.461 4.350 -0.001 0.000 0.201 227 E C 1.762 178.368 176.600 0.009 0.000 0.938 227 E CA 0.694 57.109 56.400 0.026 0.000 0.944 227 E CB -0.049 29.693 29.700 0.070 0.000 0.937 227 E HN 0.201 nan 8.360 nan 0.000 0.495 228 A N 1.456 124.279 122.820 0.005 0.000 2.042 228 A HA -0.135 4.185 4.320 -0.001 0.000 0.222 228 A C 1.615 179.190 177.584 -0.016 0.000 1.167 228 A CA 1.184 53.217 52.037 -0.006 0.000 0.649 228 A CB -0.861 18.130 19.000 -0.015 0.000 0.809 228 A HN 0.154 nan 8.150 nan 0.000 0.457 229 V N 1.479 121.380 119.914 -0.021 0.000 2.450 229 V HA 0.283 4.402 4.120 -0.001 0.000 0.264 229 V C 1.438 177.521 176.094 -0.018 0.000 0.996 229 V CA 0.452 62.736 62.300 -0.027 0.000 1.138 229 V CB -0.087 31.716 31.823 -0.033 0.000 1.051 229 V HN 0.423 nan 8.190 nan 0.000 0.470 230 G N 6.055 114.845 108.800 -0.015 0.000 2.498 230 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.219 230 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.219 230 G C 1.356 176.250 174.900 -0.009 0.000 1.119 230 G CA 0.551 45.646 45.100 -0.009 0.000 0.766 230 G HN 0.772 nan 8.290 nan 0.000 0.552 231 R N 1.652 122.145 120.500 -0.012 0.000 2.293 231 R HA -0.015 4.324 4.340 -0.001 0.000 0.219 231 R C 1.394 177.688 176.300 -0.009 0.000 1.091 231 R CA 0.994 57.089 56.100 -0.009 0.000 1.004 231 R CB -0.669 29.625 30.300 -0.010 0.000 0.865 231 R HN 0.709 nan 8.270 nan 0.000 0.469 232 E N -0.669 119.523 120.200 -0.012 0.000 4.205 232 E HA -0.405 3.944 4.350 -0.001 0.000 0.218 232 E C -0.142 176.448 176.600 -0.017 0.000 1.537 232 E CA 0.985 57.376 56.400 -0.015 0.000 2.546 232 E CB -0.840 28.855 29.700 -0.008 0.000 2.138 232 E HN 0.368 nan 8.360 nan 0.000 0.423 236 K N 1.854 122.229 120.400 -0.042 0.000 2.520 236 K HA -0.053 4.266 4.320 -0.001 0.000 0.197 236 K C 1.081 177.676 176.600 -0.007 0.000 1.044 236 K CA 1.633 57.892 56.287 -0.045 0.000 0.938 236 K CB -0.006 32.474 32.500 -0.034 0.000 0.767 236 K HN 0.306 nan 8.250 nan 0.000 0.481 237 V N -3.524 116.400 119.914 0.017 0.000 3.177 237 V HA 0.440 4.560 4.120 -0.001 0.000 0.342 237 V C 0.669 176.818 176.094 0.091 0.000 1.379 237 V CA 0.378 62.710 62.300 0.054 0.000 1.191 237 V CB 0.379 32.234 31.823 0.053 0.000 1.167 237 V HN 0.189 nan 8.190 nan 0.000 0.471 238 A N 0.263 123.126 122.820 0.073 0.000 2.377 238 A HA 0.367 4.687 4.320 -0.001 0.000 0.209 238 A C 2.089 179.730 177.584 0.096 0.000 1.359 238 A CA 0.493 52.595 52.037 0.107 0.000 1.026 238 A CB 0.199 19.245 19.000 0.076 0.000 1.224 238 A HN 0.364 nan 8.150 nan 0.000 0.528 239 R N 0.585 121.118 120.500 0.054 0.000 2.102 239 R HA 0.168 4.508 4.340 -0.001 0.000 0.208 239 R C -0.052 176.310 176.300 0.102 0.000 1.131 239 R CA 1.112 57.257 56.100 0.074 0.000 1.054 239 R CB 0.116 30.386 30.300 -0.050 0.000 0.954 239 R HN 0.388 nan 8.270 nan 0.000 0.465 240 E N 0.730 120.950 120.200 0.034 0.000 2.651 240 E HA 0.063 4.413 4.350 -0.001 0.000 0.213 240 E C -0.304 176.265 176.600 -0.051 0.000 1.028 240 E CA -0.203 56.191 56.400 -0.010 0.000 1.183 240 E CB 0.505 30.219 29.700 0.023 0.000 1.188 240 E HN 0.253 nan 8.360 nan 0.000 0.444 241 N N 0.338 119.027 118.700 -0.019 0.000 2.250 241 N HA 0.048 4.788 4.740 -0.001 0.000 0.190 241 N C 1.317 176.818 175.510 -0.015 0.000 1.116 241 N CA 0.414 53.498 53.050 0.057 0.000 0.881 241 N CB 0.427 39.015 38.487 0.168 0.000 1.006 241 N HN 0.154 nan 8.380 nan 0.000 0.491 242 A N 0.160 122.870 122.820 -0.183 0.000 2.208 242 A HA 0.121 4.440 4.320 -0.001 0.000 0.209 242 A C 1.871 179.133 177.584 -0.538 0.000 1.161 242 A CA 0.212 52.066 52.037 -0.305 0.000 0.782 242 A CB -0.161 18.667 19.000 -0.288 0.000 0.816 242 A HN 0.239 nan 8.150 nan 0.000 0.477 243 R N -0.167 120.019 120.500 -0.524 0.000 2.127 243 R HA -0.019 4.320 4.340 -0.001 0.000 0.217 243 R C 2.034 178.171 176.300 -0.272 0.000 1.074 243 R CA 1.267 57.091 56.100 -0.459 0.000 0.991 243 R CB -0.200 29.912 30.300 -0.313 0.000 0.895 243 R HN 0.564 nan 8.270 nan 0.000 0.450 244 K N 0.931 121.230 120.400 -0.168 0.000 2.025 244 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 244 K C 1.899 178.404 176.600 -0.159 0.000 1.049 244 K CA 1.171 57.413 56.287 -0.075 0.000 0.933 244 K CB -0.269 32.293 32.500 0.104 0.000 0.714 244 K HN 0.015 nan 8.250 nan 0.000 0.438 245 F N 0.946 120.591 119.950 -0.509 0.000 2.134 245 F HA -0.074 4.453 4.527 -0.001 0.000 0.299 245 F C 1.302 176.846 175.800 -0.427 0.000 1.097 245 F CA 1.054 58.624 58.000 -0.717 0.000 1.264 245 F CB -0.212 38.064 39.000 -1.207 0.000 1.001 245 F HN 0.042 nan 8.300 nan 0.000 0.479 246 L N 1.348 122.161 121.223 -0.684 0.000 2.627 246 L HA 0.225 4.565 4.340 -0.001 0.000 0.232 246 L C 0.207 176.813 176.870 -0.440 0.000 1.150 246 L CA 0.317 54.766 54.840 -0.651 0.000 0.917 246 L CB -1.293 40.510 42.059 -0.428 0.000 1.104 246 L HN 0.077 nan 8.230 nan 0.000 0.445 247 R N -1.075 119.212 120.500 -0.356 0.000 2.607 247 R HA -0.162 4.177 4.340 -0.001 0.000 0.261 247 R C -0.452 175.721 176.300 -0.211 0.000 0.918 247 R CA 0.873 56.833 56.100 -0.233 0.000 0.760 247 R CB -1.062 29.115 30.300 -0.206 0.000 1.899 247 R HN 0.157 nan 8.270 nan 0.000 0.528 248 V N 0.000 119.799 119.914 -0.191 0.000 2.409 248 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 248 V CA 0.000 62.213 62.300 -0.145 0.000 1.235 248 V CB 0.000 31.670 31.823 -0.254 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556