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 3o7o_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVVLMTKPGT SDFVWNGIPL SMELNLWNIK EYSGSVAMKF DGEKITFDAD DATA SEQUENCE IQNLSPKEPE RYVLGYPEFY YGYKPWENHT AEGSKLPVPV SSMKSFSVEV DATA SEQUENCE SFDIHHEPSL PLNFAMETWL TREKYQTEAS IGDVEIMVWF YFNNLTPGGE DATA SEQUENCE KIEEFTIPFV LNGESVEGTW ELWLAEWGWD YLAFRLKCPV KKGRVKFDVR DATA SEQUENCE HFLDAAGKAL SSSARVKDFE DLYFTVWEIG TEFGSPETKS AQFGWKFENF DATA SEQUENCE SIDLEVREHH HH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.275 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.727 32.600 0.212 0.000 1.302 2 V N 3.730 123.615 119.914 -0.049 0.000 2.348 2 V HA 0.426 4.546 4.120 0.000 0.000 0.270 2 V C -0.256 175.822 176.094 -0.027 0.000 1.037 2 V CA -0.518 61.728 62.300 -0.090 0.000 0.872 2 V CB 1.374 33.134 31.823 -0.104 0.000 1.002 2 V HN 0.542 nan 8.190 nan 0.000 0.464 3 V N 8.108 128.013 119.914 -0.015 0.000 2.357 3 V HA 0.711 4.831 4.120 0.000 0.000 0.284 3 V C -0.939 175.128 176.094 -0.046 0.000 1.018 3 V CA -0.510 61.791 62.300 0.001 0.000 0.841 3 V CB 1.459 33.312 31.823 0.051 0.000 0.991 3 V HN 0.719 nan 8.190 nan 0.000 0.437 4 L N 7.736 128.936 121.223 -0.038 0.000 2.341 4 L HA 0.766 5.106 4.340 0.000 0.000 0.278 4 L C -0.549 176.305 176.870 -0.025 0.000 1.005 4 L CA -0.294 54.517 54.840 -0.048 0.000 0.818 4 L CB 1.888 43.914 42.059 -0.055 0.000 1.259 4 L HN 0.763 nan 8.230 nan 0.000 0.418 5 M N 4.008 123.595 119.600 -0.022 0.000 2.326 5 M HA 0.397 4.877 4.480 0.000 0.000 0.306 5 M C 0.060 176.362 176.300 0.003 0.000 1.054 5 M CA -0.441 54.862 55.300 0.005 0.000 0.922 5 M CB 2.121 34.738 32.600 0.029 0.000 1.632 5 M HN 0.712 nan 8.290 nan 0.000 0.436 6 T N -1.700 112.863 114.554 0.014 0.000 3.111 6 T HA 0.299 4.649 4.350 0.000 0.000 0.284 6 T C -0.084 174.652 174.700 0.059 0.000 0.983 6 T CA -0.352 61.755 62.100 0.013 0.000 0.900 6 T CB 0.145 69.007 68.868 -0.010 0.000 1.132 6 T HN 0.776 nan 8.240 nan 0.000 0.531 7 K N 0.178 120.624 120.400 0.078 0.000 2.536 7 K HA 0.719 5.039 4.320 0.000 0.000 0.269 7 K C -3.499 173.165 176.600 0.106 0.000 0.965 7 K CA -2.298 54.059 56.287 0.118 0.000 0.860 7 K CB 0.873 33.436 32.500 0.105 0.000 1.423 7 K HN -0.247 nan 8.250 nan 0.000 0.438 8 P HA 0.230 nan 4.420 nan 0.000 0.266 8 P C -0.312 177.038 177.300 0.083 0.000 1.195 8 P CA 0.397 63.556 63.100 0.099 0.000 0.768 8 P CB 0.745 32.509 31.700 0.106 0.000 0.838 9 G N 0.496 109.342 108.800 0.077 0.000 2.343 9 G HA2 0.411 4.371 3.960 0.000 0.000 0.289 9 G HA3 0.411 4.371 3.960 0.000 0.000 0.289 9 G C -1.692 173.239 174.900 0.051 0.000 1.295 9 G CA -0.549 44.584 45.100 0.055 0.000 0.869 9 G HN 0.455 nan 8.290 nan 0.000 0.522 10 T N 0.420 114.981 114.554 0.013 0.000 2.886 10 T HA 0.777 5.127 4.350 0.000 0.000 0.292 10 T C -0.593 174.094 174.700 -0.022 0.000 1.012 10 T CA -0.387 61.707 62.100 -0.011 0.000 0.982 10 T CB 1.705 70.511 68.868 -0.103 0.000 1.018 10 T HN 0.741 nan 8.240 nan 0.000 0.451 11 S N 1.867 117.586 115.700 0.032 0.000 2.541 11 S HA 0.557 5.027 4.470 0.000 0.000 0.280 11 S C -1.201 173.496 174.600 0.162 0.000 1.112 11 S CA -0.963 57.282 58.200 0.074 0.000 0.925 11 S CB 1.551 64.797 63.200 0.076 0.000 1.067 11 S HN 0.619 nan 8.310 nan 0.000 0.479 12 D N 1.869 122.377 120.400 0.181 0.000 2.253 12 D HA 0.718 5.358 4.640 0.000 0.000 0.249 12 D C -0.375 176.093 176.300 0.279 0.000 1.049 12 D CA -0.023 54.097 54.000 0.200 0.000 0.929 12 D CB 0.948 41.847 40.800 0.164 0.000 1.176 12 D HN 0.463 nan 8.370 nan 0.000 0.437 13 F N -1.923 118.011 119.950 -0.027 0.000 2.741 13 F HA 0.656 5.183 4.527 0.000 0.000 0.313 13 F C -1.747 174.034 175.800 -0.031 0.000 1.153 13 F CA -1.133 56.825 58.000 -0.070 0.000 0.931 13 F CB 0.982 39.809 39.000 -0.288 0.000 1.335 13 F HN 0.040 nan 8.300 nan 0.000 0.460 14 V N 1.670 121.650 119.914 0.110 0.000 2.487 14 V HA 0.370 4.490 4.120 0.000 0.000 0.298 14 V C -1.788 174.513 176.094 0.345 0.000 1.028 14 V CA -0.396 61.980 62.300 0.127 0.000 0.860 14 V CB 1.633 33.563 31.823 0.178 0.000 0.991 14 V HN 0.809 nan 8.190 nan 0.000 0.427 15 W N 5.262 126.611 121.300 0.082 0.000 2.587 15 W HA 0.454 5.114 4.660 0.000 0.000 0.324 15 W C 0.350 177.017 176.519 0.247 0.000 1.008 15 W CA -1.690 55.828 57.345 0.287 0.000 1.265 15 W CB 0.775 30.370 29.460 0.225 0.000 1.328 15 W HN 0.875 nan 8.180 nan 0.000 0.432 16 N N 3.718 122.697 118.700 0.464 0.000 2.721 16 N HA -0.192 4.548 4.740 0.000 0.000 0.249 16 N C 1.039 176.625 175.510 0.128 0.000 1.072 16 N CA 1.179 54.346 53.050 0.195 0.000 0.710 16 N CB -1.062 37.428 38.487 0.006 0.000 0.993 16 N HN 1.076 nan 8.380 nan 0.000 0.547 17 G N -1.067 107.836 108.800 0.171 0.000 2.184 17 G HA2 -0.336 3.624 3.960 0.000 0.000 0.264 17 G HA3 -0.336 3.624 3.960 0.000 0.000 0.264 17 G C 0.155 175.127 174.900 0.119 0.000 0.975 17 G CA 0.539 45.715 45.100 0.126 0.000 0.642 17 G HN 0.531 nan 8.290 nan 0.000 0.536 18 I N 2.672 123.326 120.570 0.139 0.000 2.342 18 I HA 0.343 4.513 4.170 0.000 0.000 0.291 18 I C -1.895 174.322 176.117 0.167 0.000 1.010 18 I CA -2.455 58.936 61.300 0.153 0.000 1.308 18 I CB 1.598 39.679 38.000 0.135 0.000 1.400 18 I HN -0.113 nan 8.210 nan 0.000 0.488 19 P HA 0.418 nan 4.420 nan 0.000 0.287 19 P C -1.023 176.310 177.300 0.055 0.000 1.281 19 P CA -0.118 63.037 63.100 0.091 0.000 0.781 19 P CB 1.071 32.834 31.700 0.105 0.000 0.903 20 L N 1.631 122.692 121.223 -0.270 0.000 2.341 20 L HA 0.579 4.919 4.340 0.000 0.000 0.254 20 L C 0.029 176.639 176.870 -0.433 0.000 1.040 20 L CA -0.702 53.907 54.840 -0.384 0.000 0.837 20 L CB 2.119 43.782 42.059 -0.661 0.000 1.425 20 L HN 0.170 nan 8.230 nan 0.000 0.414 21 S N 1.757 117.238 115.700 -0.365 0.000 2.500 21 S HA 0.749 5.219 4.470 0.000 0.000 0.301 21 S C -0.696 173.870 174.600 -0.056 0.000 1.092 21 S CA -0.733 57.288 58.200 -0.297 0.000 1.030 21 S CB 1.733 64.473 63.200 -0.767 0.000 1.031 21 S HN 0.582 nan 8.310 nan 0.000 0.483 22 M N 1.592 121.329 119.600 0.228 0.000 2.364 22 M HA 0.660 5.141 4.480 0.000 0.000 0.334 22 M C -0.818 175.589 176.300 0.179 0.000 1.107 22 M CA -0.325 55.143 55.300 0.281 0.000 0.988 22 M CB 1.615 34.335 32.600 0.199 0.000 1.673 22 M HN 0.538 nan 8.290 nan 0.000 0.441 23 E N 3.816 124.149 120.200 0.221 0.000 2.244 23 E HA 0.324 4.674 4.350 0.000 0.000 0.260 23 E C -1.787 174.890 176.600 0.129 0.000 0.884 23 E CA -0.590 55.920 56.400 0.182 0.000 0.777 23 E CB 2.098 31.952 29.700 0.257 0.000 1.197 23 E HN 0.992 nan 8.360 nan 0.000 0.416 24 L N 5.554 126.831 121.223 0.090 0.000 2.395 24 L HA 0.199 4.539 4.340 0.000 0.000 0.268 24 L C -0.355 176.559 176.870 0.073 0.000 1.223 24 L CA -0.125 54.738 54.840 0.038 0.000 1.093 24 L CB -0.214 41.897 42.059 0.086 0.000 1.349 24 L HN 0.352 nan 8.230 nan 0.000 0.427 25 N N 4.615 123.370 118.700 0.092 0.000 2.469 25 N HA 0.188 4.928 4.740 0.000 0.000 0.239 25 N C -0.286 175.366 175.510 0.237 0.000 1.053 25 N CA -0.137 53.030 53.050 0.195 0.000 0.937 25 N CB 0.749 39.386 38.487 0.250 0.000 1.163 25 N HN 0.577 nan 8.380 nan 0.000 0.509 26 L N 4.077 125.403 121.223 0.171 0.000 3.154 26 L HA 0.210 4.550 4.340 0.000 0.000 0.266 26 L C 1.702 178.572 176.870 0.001 0.000 1.300 26 L CA -0.652 54.232 54.840 0.073 0.000 1.028 26 L CB -0.136 41.913 42.059 -0.016 0.000 1.412 26 L HN 0.579 nan 8.230 nan 0.000 0.564 27 W N 0.364 121.678 121.300 0.023 0.000 2.290 27 W HA -0.292 4.368 4.660 0.000 0.000 0.311 27 W C 0.887 177.384 176.519 -0.037 0.000 1.238 27 W CA 1.594 58.933 57.345 -0.010 0.000 1.255 27 W CB -0.621 28.822 29.460 -0.028 0.000 1.145 27 W HN 0.376 nan 8.180 nan 0.000 0.506 28 N N 0.668 118.832 118.700 -0.893 0.000 2.251 28 N HA 0.192 4.933 4.740 0.000 0.000 0.217 28 N C -0.518 174.715 175.510 -0.462 0.000 1.124 28 N CA -0.134 52.411 53.050 -0.842 0.000 0.843 28 N CB -0.408 37.159 38.487 -1.534 0.000 1.024 28 N HN 0.048 nan 8.380 nan 0.000 0.501 29 I N 0.834 121.234 120.570 -0.284 0.000 2.342 29 I HA 0.099 4.269 4.170 0.000 0.000 0.291 29 I C 1.424 177.524 176.117 -0.029 0.000 1.010 29 I CA -0.342 60.877 61.300 -0.135 0.000 1.308 29 I CB 1.630 39.579 38.000 -0.085 0.000 1.400 29 I HN 0.053 nan 8.210 nan 0.000 0.488 30 K N 6.134 126.526 120.400 -0.013 0.000 2.044 30 K HA 0.043 4.363 4.320 0.000 0.000 0.204 30 K C 0.167 176.813 176.600 0.076 0.000 1.045 30 K CA 0.962 57.261 56.287 0.020 0.000 0.951 30 K CB 0.462 32.957 32.500 -0.008 0.000 0.738 30 K HN 0.780 nan 8.250 nan 0.000 0.443 31 E N -1.186 119.073 120.200 0.100 0.000 2.408 31 E HA 0.334 4.684 4.350 0.000 0.000 0.275 31 E C -1.374 175.366 176.600 0.233 0.000 0.935 31 E CA -1.132 55.343 56.400 0.126 0.000 0.775 31 E CB 1.573 31.297 29.700 0.041 0.000 1.277 31 E HN 0.159 nan 8.360 nan 0.000 0.455 32 Y N -1.175 119.136 120.300 0.019 0.000 2.662 32 Y HA 0.630 5.180 4.550 0.000 0.000 0.334 32 Y C -1.477 174.435 175.900 0.020 0.000 1.185 32 Y CA -0.785 57.333 58.100 0.029 0.000 1.074 32 Y CB 1.073 39.567 38.460 0.057 0.000 1.330 32 Y HN 0.777 nan 8.280 nan 0.000 0.458 33 S N 1.143 116.850 115.700 0.011 0.000 2.677 33 S HA 1.010 5.480 4.470 0.000 0.000 0.304 33 S C 0.136 174.784 174.600 0.081 0.000 1.108 33 S CA -0.349 57.811 58.200 -0.068 0.000 0.944 33 S CB 1.409 64.589 63.200 -0.034 0.000 1.127 33 S HN 2.605 nan 8.310 nan 0.000 0.511 34 G N 0.588 109.406 108.800 0.030 0.000 2.472 34 G HA2 0.168 4.128 3.960 0.000 0.000 0.205 34 G HA3 0.168 4.128 3.960 0.000 0.000 0.205 34 G C -0.679 174.267 174.900 0.078 0.000 1.270 34 G CA -0.355 44.780 45.100 0.058 0.000 0.974 34 G HN 1.498 nan 8.290 nan 0.000 0.542 35 S N -0.884 114.839 115.700 0.039 0.000 2.542 35 S HA 0.823 5.293 4.470 0.000 0.000 0.293 35 S C -0.175 174.373 174.600 -0.086 0.000 1.089 35 S CA -0.031 58.164 58.200 -0.008 0.000 0.961 35 S CB 1.922 65.076 63.200 -0.076 0.000 1.062 35 S HN 1.978 nan 8.310 nan 0.000 0.483 36 V N -1.047 118.813 119.914 -0.089 0.000 2.760 36 V HA 1.047 5.168 4.120 0.000 0.000 0.309 36 V C -0.695 175.281 176.094 -0.197 0.000 1.077 36 V CA -0.984 61.194 62.300 -0.204 0.000 0.910 36 V CB 1.099 32.915 31.823 -0.011 0.000 1.008 36 V HN 1.170 nan 8.190 nan 0.000 0.424 37 A N 5.365 127.955 122.820 -0.383 0.000 2.465 37 A HA 0.856 5.176 4.320 0.000 0.000 0.292 37 A C -1.005 176.428 177.584 -0.252 0.000 1.041 37 A CA -0.415 51.468 52.037 -0.256 0.000 0.718 37 A CB 1.963 20.805 19.000 -0.263 0.000 1.266 37 A HN 1.286 nan 8.150 nan 0.000 0.403 38 M N 2.713 122.275 119.600 -0.062 0.000 2.321 38 M HA 0.622 5.103 4.480 0.000 0.000 0.315 38 M C -0.928 175.319 176.300 -0.090 0.000 1.052 38 M CA -0.363 54.921 55.300 -0.028 0.000 0.936 38 M CB 1.606 34.261 32.600 0.091 0.000 1.639 38 M HN 0.716 nan 8.290 nan 0.000 0.433 39 K N 3.895 124.216 120.400 -0.131 0.000 2.501 39 K HA 0.469 4.789 4.320 0.000 0.000 0.252 39 K C -2.323 174.181 176.600 -0.161 0.000 0.934 39 K CA -0.578 55.623 56.287 -0.143 0.000 0.797 39 K CB 1.948 34.353 32.500 -0.158 0.000 1.270 39 K HN 0.632 nan 8.250 nan 0.000 0.431 40 F N 4.689 124.406 119.950 -0.387 0.000 2.449 40 F HA 0.312 4.839 4.527 0.000 0.000 0.342 40 F C -0.134 175.454 175.800 -0.354 0.000 1.127 40 F CA -0.942 56.736 58.000 -0.536 0.000 0.975 40 F CB 1.337 39.778 39.000 -0.931 0.000 1.146 40 F HN 0.678 nan 8.300 nan 0.000 0.444 41 D N 2.403 122.210 120.400 -0.988 0.000 2.431 41 D HA 0.288 4.929 4.640 0.000 0.000 0.213 41 D C 1.416 177.219 176.300 -0.828 0.000 1.130 41 D CA 0.509 54.085 54.000 -0.707 0.000 0.834 41 D CB 0.441 41.004 40.800 -0.394 0.000 0.985 41 D HN 0.882 nan 8.370 nan 0.000 0.504 42 G N 0.725 108.558 108.800 -1.611 0.000 2.279 42 G HA2 -0.319 3.641 3.960 0.000 0.000 0.223 42 G HA3 -0.319 3.641 3.960 0.000 0.000 0.223 42 G C 1.005 175.658 174.900 -0.413 0.000 1.015 42 G CA 0.286 44.858 45.100 -0.881 0.000 0.621 42 G HN 0.421 nan 8.290 nan 0.000 0.506 43 E N 0.121 120.090 120.200 -0.385 0.000 2.330 43 E HA 0.272 4.622 4.350 0.000 0.000 0.200 43 E C 0.864 177.544 176.600 0.133 0.000 0.922 43 E CA 0.924 57.347 56.400 0.039 0.000 0.935 43 E CB 0.439 30.149 29.700 0.017 0.000 0.917 43 E HN 0.678 nan 8.360 nan 0.000 0.491 44 K N 0.301 120.554 120.400 -0.245 0.000 2.555 44 K HA 0.520 4.840 4.320 0.000 0.000 0.279 44 K C -1.511 174.899 176.600 -0.316 0.000 0.986 44 K CA -0.822 55.380 56.287 -0.143 0.000 0.880 44 K CB 1.959 34.487 32.500 0.046 0.000 1.474 44 K HN -0.036 nan 8.250 nan 0.000 0.433 45 I N 1.807 122.278 120.570 -0.164 0.000 2.433 45 I HA 0.398 4.568 4.170 0.000 0.000 0.292 45 I C -1.207 175.024 176.117 0.190 0.000 1.001 45 I CA -0.202 61.072 61.300 -0.044 0.000 1.119 45 I CB 2.004 39.891 38.000 -0.188 0.000 1.289 45 I HN 0.925 nan 8.210 nan 0.000 0.438 46 T N 3.562 118.129 114.554 0.021 0.000 2.906 46 T HA 0.634 4.984 4.350 0.000 0.000 0.295 46 T C -1.006 173.427 174.700 -0.444 0.000 1.061 46 T CA -0.649 61.378 62.100 -0.121 0.000 1.000 46 T CB 1.945 70.730 68.868 -0.139 0.000 1.103 46 T HN 0.425 nan 8.240 nan 0.000 0.486 47 F N 0.594 119.939 119.950 -1.008 0.000 2.591 47 F HA 0.664 5.191 4.527 0.000 0.000 0.309 47 F C -1.799 173.480 175.800 -0.868 0.000 1.098 47 F CA -0.823 56.477 58.000 -1.167 0.000 0.937 47 F CB 1.996 39.775 39.000 -2.035 0.000 1.250 47 F HN 0.737 nan 8.300 nan 0.000 0.447 48 D N 3.935 123.284 120.400 -1.752 0.000 2.934 48 D HA 0.620 5.260 4.640 0.000 0.000 0.230 48 D C -1.597 173.745 176.300 -1.597 0.000 1.204 48 D CA -0.399 52.801 54.000 -1.334 0.000 0.873 48 D CB 2.299 42.704 40.800 -0.658 0.000 1.645 48 D HN 0.749 nan 8.370 nan 0.000 0.502 49 A N 1.457 123.503 122.820 -1.290 0.000 2.393 49 A HA 0.544 4.864 4.320 0.000 0.000 0.306 49 A C -1.213 176.089 177.584 -0.470 0.000 1.050 49 A CA -0.587 50.922 52.037 -0.879 0.000 0.724 49 A CB 1.872 20.305 19.000 -0.945 0.000 1.248 49 A HN 0.393 nan 8.150 nan 0.000 0.424 50 D N 2.397 122.641 120.400 -0.261 0.000 2.621 50 D HA 0.337 4.977 4.640 0.000 0.000 0.274 50 D C -0.727 175.554 176.300 -0.032 0.000 1.215 50 D CA -0.059 53.871 54.000 -0.118 0.000 0.810 50 D CB 0.100 40.834 40.800 -0.110 0.000 1.248 50 D HN 0.611 nan 8.370 nan 0.000 0.517 51 I N -1.165 119.415 120.570 0.017 0.000 2.493 51 I HA 0.726 4.896 4.170 0.000 0.000 0.298 51 I C -0.586 175.607 176.117 0.127 0.000 0.998 51 I CA -0.755 60.614 61.300 0.114 0.000 1.137 51 I CB 1.857 39.953 38.000 0.159 0.000 1.310 51 I HN -0.124 nan 8.210 nan 0.000 0.445 52 Q N 2.488 122.368 119.800 0.134 0.000 2.668 52 Q HA 0.462 4.802 4.340 0.000 0.000 0.298 52 Q C -0.704 175.361 176.000 0.108 0.000 1.071 52 Q CA -0.876 54.988 55.803 0.101 0.000 0.789 52 Q CB 1.218 29.991 28.738 0.060 0.000 1.497 52 Q HN 0.805 nan 8.270 nan 0.000 0.460 53 N N -0.641 118.101 118.700 0.069 0.000 2.727 53 N HA -0.195 4.545 4.740 0.000 0.000 0.249 53 N C -1.359 174.196 175.510 0.074 0.000 1.048 53 N CA 0.188 53.270 53.050 0.052 0.000 0.714 53 N CB -1.309 37.196 38.487 0.029 0.000 0.959 53 N HN 0.313 nan 8.380 nan 0.000 0.544 54 L N -0.095 121.177 121.223 0.082 0.000 2.371 54 L HA 0.493 4.833 4.340 0.000 0.000 0.272 54 L C 0.400 177.283 176.870 0.021 0.000 1.124 54 L CA -0.023 54.865 54.840 0.079 0.000 0.816 54 L CB 1.234 43.344 42.059 0.086 0.000 1.129 54 L HN 0.077 nan 8.230 nan 0.000 0.448 55 S N 1.814 117.515 115.700 0.001 0.000 2.536 55 S HA 0.520 4.990 4.470 0.000 0.000 0.271 55 S C -2.719 171.832 174.600 -0.082 0.000 1.134 55 S CA -1.015 57.161 58.200 -0.040 0.000 0.897 55 S CB 2.314 65.501 63.200 -0.023 0.000 1.094 55 S HN 0.345 nan 8.310 nan 0.000 0.473 56 P HA 0.432 nan 4.420 nan 0.000 0.281 56 P C 0.022 177.242 177.300 -0.133 0.000 1.249 56 P CA -0.595 62.395 63.100 -0.183 0.000 0.810 56 P CB 1.003 32.568 31.700 -0.226 0.000 1.008 57 K N 0.539 120.852 120.400 -0.146 0.000 2.031 57 K HA -0.031 4.289 4.320 0.000 0.000 0.205 57 K C 0.323 176.880 176.600 -0.072 0.000 1.049 57 K CA 1.299 57.537 56.287 -0.081 0.000 0.939 57 K CB 0.150 32.618 32.500 -0.054 0.000 0.717 57 K HN 0.566 nan 8.250 nan 0.000 0.438 58 E N 0.421 120.560 120.200 -0.101 0.000 2.346 58 E HA 0.112 4.462 4.350 0.000 0.000 0.239 58 E C -2.296 174.231 176.600 -0.121 0.000 0.943 58 E CA -1.774 54.578 56.400 -0.080 0.000 0.751 58 E CB 1.644 31.327 29.700 -0.029 0.000 1.241 58 E HN -0.032 nan 8.360 nan 0.000 0.423 59 P HA -0.234 nan 4.420 nan 0.000 0.218 59 P C 0.610 177.842 177.300 -0.115 0.000 1.146 59 P CA 1.289 64.309 63.100 -0.132 0.000 0.813 59 P CB 0.305 31.943 31.700 -0.103 0.000 0.778 60 E N -0.678 119.463 120.200 -0.098 0.000 2.204 60 E HA -0.126 4.224 4.350 0.000 0.000 0.195 60 E C 1.788 178.307 176.600 -0.135 0.000 0.990 60 E CA 0.783 57.119 56.400 -0.106 0.000 0.821 60 E CB -0.736 28.888 29.700 -0.127 0.000 0.750 60 E HN 0.202 nan 8.360 nan 0.000 0.477 61 R N -0.635 119.796 120.500 -0.115 0.000 2.307 61 R HA 0.033 4.373 4.340 0.000 0.000 0.199 61 R C 0.450 176.751 176.300 0.001 0.000 1.000 61 R CA 0.489 56.545 56.100 -0.073 0.000 1.023 61 R CB -0.534 29.825 30.300 0.098 0.000 0.908 61 R HN 0.309 nan 8.270 nan 0.000 0.473 62 Y N -0.117 120.076 120.300 -0.179 0.000 2.736 62 Y HA -0.451 4.099 4.550 0.000 0.000 0.479 62 Y C 0.679 176.455 175.900 -0.207 0.000 1.110 62 Y CA 1.769 59.772 58.100 -0.162 0.000 2.900 62 Y CB -1.266 37.121 38.460 -0.122 0.000 1.048 62 Y HN -0.014 nan 8.280 nan 0.000 0.588 63 V N 1.167 121.094 119.914 0.022 0.000 3.287 63 V HA 0.152 4.272 4.120 0.000 0.000 0.306 63 V C 1.168 176.937 176.094 -0.542 0.000 1.103 63 V CA 0.305 62.487 62.300 -0.198 0.000 1.159 63 V CB 1.015 32.797 31.823 -0.068 0.000 1.036 63 V HN 0.525 nan 8.190 nan 0.000 0.487 64 L N 1.832 122.599 121.223 -0.759 0.000 2.316 64 L HA 0.565 4.905 4.340 0.000 0.000 0.207 64 L C 1.191 177.446 176.870 -1.024 0.000 1.070 64 L CA 1.006 55.301 54.840 -0.908 0.000 0.820 64 L CB 0.017 41.552 42.059 -0.874 0.000 0.992 64 L HN 1.011 nan 8.230 nan 0.000 0.466 65 G N -2.098 106.114 108.800 -0.980 0.000 2.600 65 G HA2 0.357 4.317 3.960 0.000 0.000 0.293 65 G HA3 0.357 4.317 3.960 0.000 0.000 0.293 65 G C -2.284 172.776 174.900 0.266 0.000 1.408 65 G CA -0.194 44.715 45.100 -0.318 0.000 0.782 65 G HN -0.200 nan 8.290 nan 0.000 0.482 66 Y N 1.435 121.958 120.300 0.371 0.000 2.569 66 Y HA 0.424 4.975 4.550 0.000 0.000 0.310 66 Y C -2.471 173.622 175.900 0.322 0.000 1.021 66 Y CA -2.821 55.500 58.100 0.369 0.000 1.152 66 Y CB 1.297 39.966 38.460 0.349 0.000 1.140 66 Y HN 0.318 nan 8.280 nan 0.000 0.621 67 P HA 0.072 nan 4.420 nan 0.000 0.263 67 P C -0.540 176.890 177.300 0.216 0.000 1.195 67 P CA 0.849 63.926 63.100 -0.039 0.000 0.762 67 P CB 0.995 32.151 31.700 -0.908 0.000 0.799 68 E N 2.898 123.205 120.200 0.178 0.000 2.456 68 E HA 0.697 5.047 4.350 0.000 0.000 0.278 68 E C -1.338 175.479 176.600 0.362 0.000 1.034 68 E CA -0.995 55.461 56.400 0.094 0.000 0.846 68 E CB 1.401 30.834 29.700 -0.445 0.000 1.460 68 E HN 0.291 nan 8.360 nan 0.000 0.463 69 F N -0.455 119.553 119.950 0.096 0.000 2.599 69 F HA 0.801 5.328 4.527 0.000 0.000 0.311 69 F C -1.659 174.237 175.800 0.160 0.000 1.076 69 F CA -1.019 57.072 58.000 0.151 0.000 0.937 69 F CB 1.386 40.534 39.000 0.247 0.000 1.282 69 F HN 0.605 nan 8.300 nan 0.000 0.460 70 Y N 0.850 121.178 120.300 0.046 0.000 2.597 70 Y HA 0.692 5.242 4.550 0.000 0.000 0.340 70 Y C -2.324 173.686 175.900 0.183 0.000 1.097 70 Y CA -2.055 56.035 58.100 -0.017 0.000 1.037 70 Y CB 1.174 39.641 38.460 0.011 0.000 1.305 70 Y HN 0.877 nan 8.280 nan 0.000 0.463 71 Y N 2.181 122.689 120.300 0.347 0.000 2.352 71 Y HA 0.716 5.266 4.550 0.000 0.000 0.339 71 Y C 0.349 176.498 175.900 0.415 0.000 0.992 71 Y CA 0.343 58.657 58.100 0.357 0.000 1.100 71 Y CB 1.289 40.024 38.460 0.458 0.000 1.192 71 Y HN 1.302 nan 8.280 nan 0.000 0.458 72 G N 3.620 112.286 108.800 -0.222 0.000 2.526 72 G HA2 -0.252 3.708 3.960 0.000 0.000 0.250 72 G HA3 -0.252 3.708 3.960 0.000 0.000 0.250 72 G C -1.930 173.073 174.900 0.171 0.000 1.289 72 G CA -0.516 44.527 45.100 -0.094 0.000 0.947 72 G HN 0.946 nan 8.290 nan 0.000 0.517 73 Y N 1.594 121.909 120.300 0.024 0.000 2.350 73 Y HA 0.649 5.199 4.550 0.000 0.000 0.340 73 Y C 0.674 176.542 175.900 -0.052 0.000 1.006 73 Y CA -0.347 57.773 58.100 0.034 0.000 1.166 73 Y CB 0.997 39.500 38.460 0.073 0.000 1.168 73 Y HN 0.575 nan 8.280 nan 0.000 0.502 74 K N 9.137 129.177 120.400 -0.600 0.000 2.267 74 K HA 0.266 4.586 4.320 0.000 0.000 0.282 74 K C -2.203 173.809 176.600 -0.980 0.000 1.078 74 K CA -1.982 53.861 56.287 -0.739 0.000 0.903 74 K CB 1.231 33.180 32.500 -0.919 0.000 1.111 74 K HN 0.433 nan 8.250 nan 0.000 0.475 75 P HA -0.154 nan 4.420 nan 0.000 0.215 75 P C 0.196 177.042 177.300 -0.755 0.000 1.157 75 P CA 1.289 63.881 63.100 -0.846 0.000 0.874 75 P CB 0.004 31.234 31.700 -0.782 0.000 0.790 76 W N -0.018 120.879 121.300 -0.672 0.000 2.424 76 W HA -0.087 4.573 4.660 0.000 0.000 0.264 76 W C 1.949 178.264 176.519 -0.340 0.000 1.229 76 W CA 0.638 57.669 57.345 -0.523 0.000 1.208 76 W CB -0.498 28.579 29.460 -0.638 0.000 1.127 76 W HN 0.021 nan 8.180 nan 0.000 0.588 77 E N -0.742 119.356 120.200 -0.169 0.000 2.511 77 E HA -0.036 4.314 4.350 0.000 0.000 0.209 77 E C 0.370 176.937 176.600 -0.054 0.000 0.986 77 E CA 0.187 56.544 56.400 -0.071 0.000 0.974 77 E CB -0.304 29.387 29.700 -0.014 0.000 1.030 77 E HN 0.067 nan 8.360 nan 0.000 0.490 78 N N 1.496 120.086 118.700 -0.184 0.000 2.727 78 N HA -0.246 4.495 4.740 0.000 0.000 0.249 78 N C -1.138 174.451 175.510 0.132 0.000 1.048 78 N CA 0.896 53.938 53.050 -0.013 0.000 0.714 78 N CB -1.605 36.913 38.487 0.051 0.000 0.959 78 N HN 0.338 nan 8.380 nan 0.000 0.544 79 H N -1.272 117.730 119.070 -0.113 0.000 2.894 79 H HA 0.667 5.223 4.556 0.000 0.000 0.367 79 H C -1.062 174.375 175.328 0.180 0.000 1.144 79 H CA 0.008 56.103 56.048 0.078 0.000 1.180 79 H CB 1.745 31.568 29.762 0.102 0.000 1.758 79 H HN 0.094 nan 8.280 nan 0.000 0.541 80 T N 3.046 117.299 114.554 -0.501 0.000 2.956 80 T HA 0.680 5.030 4.350 0.000 0.000 0.312 80 T C -0.905 173.504 174.700 -0.485 0.000 1.151 80 T CA -0.062 61.875 62.100 -0.271 0.000 1.024 80 T CB 0.672 69.573 68.868 0.056 0.000 1.140 80 T HN 0.870 nan 8.240 nan 0.000 0.473 81 A N 2.875 125.537 122.820 -0.262 0.000 2.386 81 A HA 0.482 4.802 4.320 0.000 0.000 0.248 81 A C 0.374 177.906 177.584 -0.086 0.000 1.082 81 A CA -0.365 51.593 52.037 -0.131 0.000 0.789 81 A CB 0.058 19.012 19.000 -0.077 0.000 1.025 81 A HN 0.907 nan 8.150 nan 0.000 0.490 82 E N 0.271 120.450 120.200 -0.035 0.000 2.414 82 E HA 0.344 4.694 4.350 0.000 0.000 0.263 82 E C 1.128 177.735 176.600 0.013 0.000 1.000 82 E CA 1.026 57.420 56.400 -0.011 0.000 0.914 82 E CB 0.105 29.812 29.700 0.011 0.000 0.948 82 E HN 1.421 nan 8.360 nan 0.000 0.444 83 G N 3.053 111.864 108.800 0.018 0.000 2.141 83 G HA2 -0.285 3.675 3.960 0.000 0.000 0.242 83 G HA3 -0.285 3.675 3.960 0.000 0.000 0.242 83 G C 0.201 175.144 174.900 0.072 0.000 0.982 83 G CA 0.338 45.468 45.100 0.051 0.000 0.662 83 G HN 0.596 nan 8.290 nan 0.000 0.527 84 S N -0.311 115.387 115.700 -0.004 0.000 2.564 84 S HA 0.449 4.919 4.470 0.000 0.000 0.278 84 S C 1.527 176.128 174.600 0.001 0.000 1.333 84 S CA 0.262 58.392 58.200 -0.116 0.000 1.048 84 S CB 0.733 63.701 63.200 -0.387 0.000 0.900 84 S HN 0.339 nan 8.310 nan 0.000 0.505 85 K N 3.008 123.491 120.400 0.137 0.000 2.459 85 K HA 0.199 4.519 4.320 0.000 0.000 0.193 85 K C -0.059 176.608 176.600 0.112 0.000 1.030 85 K CA 0.363 56.749 56.287 0.165 0.000 1.026 85 K CB -0.063 32.591 32.500 0.258 0.000 0.809 85 K HN 0.537 nan 8.250 nan 0.000 0.504 86 L N 1.639 122.887 121.223 0.041 0.000 2.331 86 L HA 0.351 4.691 4.340 0.000 0.000 0.275 86 L C -2.416 174.474 176.870 0.033 0.000 1.022 86 L CA -2.506 52.370 54.840 0.060 0.000 0.812 86 L CB 1.146 43.266 42.059 0.102 0.000 1.257 86 L HN -0.222 nan 8.230 nan 0.000 0.435 87 P HA 0.199 nan 4.420 nan 0.000 0.275 87 P C -1.207 176.143 177.300 0.083 0.000 1.228 87 P CA -0.313 62.802 63.100 0.025 0.000 0.786 87 P CB 1.159 32.771 31.700 -0.147 0.000 0.927 88 V N -0.773 119.230 119.914 0.148 0.000 2.876 88 V HA 0.689 4.809 4.120 0.000 0.000 0.312 88 V C -2.888 173.221 176.094 0.025 0.000 1.085 88 V CA -3.263 59.092 62.300 0.091 0.000 0.945 88 V CB 1.780 33.607 31.823 0.005 0.000 1.017 88 V HN 0.266 nan 8.190 nan 0.000 0.428 89 P HA 0.232 nan 4.420 nan 0.000 0.269 89 P C 1.066 178.239 177.300 -0.211 0.000 1.209 89 P CA -0.020 62.852 63.100 -0.379 0.000 0.776 89 P CB 0.977 32.415 31.700 -0.437 0.000 0.876 90 V N 1.930 121.719 119.914 -0.207 0.000 2.469 90 V HA -0.257 3.863 4.120 0.000 0.000 0.251 90 V C 2.259 178.273 176.094 -0.134 0.000 1.064 90 V CA 2.723 64.926 62.300 -0.162 0.000 1.066 90 V CB -1.495 30.199 31.823 -0.214 0.000 0.667 90 V HN 0.723 nan 8.190 nan 0.000 0.461 91 S N 0.785 116.406 115.700 -0.132 0.000 2.447 91 S HA -0.145 4.325 4.470 0.000 0.000 0.233 91 S C 1.886 176.433 174.600 -0.090 0.000 1.006 91 S CA 1.314 59.460 58.200 -0.090 0.000 0.957 91 S CB -0.484 62.664 63.200 -0.087 0.000 0.773 91 S HN 0.742 nan 8.310 nan 0.000 0.507 92 S N 0.293 115.928 115.700 -0.108 0.000 2.575 92 S HA 0.343 4.813 4.470 0.000 0.000 0.215 92 S C 0.489 175.029 174.600 -0.100 0.000 0.966 92 S CA -0.547 57.600 58.200 -0.088 0.000 0.911 92 S CB -0.617 62.537 63.200 -0.077 0.000 0.780 92 S HN 0.491 nan 8.310 nan 0.000 0.514 93 M N 2.356 121.873 119.600 -0.137 0.000 2.094 93 M HA 0.333 4.814 4.480 0.000 0.000 0.348 93 M C 1.315 177.525 176.300 -0.149 0.000 1.267 93 M CA -0.401 54.793 55.300 -0.178 0.000 1.125 93 M CB 1.289 33.715 32.600 -0.291 0.000 1.527 93 M HN 0.088 nan 8.290 nan 0.000 0.447 94 K N 1.768 122.087 120.400 -0.135 0.000 2.044 94 K HA 0.002 4.323 4.320 0.000 0.000 0.204 94 K C 0.332 176.840 176.600 -0.154 0.000 1.049 94 K CA 1.108 57.316 56.287 -0.132 0.000 0.945 94 K CB 0.413 32.828 32.500 -0.142 0.000 0.724 94 K HN 0.771 nan 8.250 nan 0.000 0.440 95 S N -1.579 114.022 115.700 -0.165 0.000 2.565 95 S HA 0.483 4.953 4.470 0.000 0.000 0.269 95 S C -1.372 173.146 174.600 -0.136 0.000 1.153 95 S CA -0.960 57.126 58.200 -0.189 0.000 0.835 95 S CB 1.342 64.420 63.200 -0.203 0.000 1.122 95 S HN 0.108 nan 8.310 nan 0.000 0.462 96 F N 2.735 122.441 119.950 -0.406 0.000 3.094 96 F HA 0.505 5.032 4.527 0.000 0.000 0.385 96 F C -0.225 175.255 175.800 -0.534 0.000 1.231 96 F CA -0.359 57.363 58.000 -0.464 0.000 1.207 96 F CB 1.224 39.876 39.000 -0.580 0.000 1.703 96 F HN 0.866 nan 8.300 nan 0.000 0.610 97 S N 3.393 118.680 115.700 -0.687 0.000 2.513 97 S HA 0.799 5.269 4.470 0.000 0.000 0.276 97 S C -0.724 173.299 174.600 -0.962 0.000 1.254 97 S CA -0.533 57.226 58.200 -0.734 0.000 1.053 97 S CB 1.605 64.531 63.200 -0.456 0.000 0.958 97 S HN 0.303 nan 8.310 nan 0.000 0.491 98 V N 3.150 122.427 119.914 -1.061 0.000 2.495 98 V HA 0.558 4.678 4.120 0.000 0.000 0.298 98 V C -0.086 175.719 176.094 -0.482 0.000 1.031 98 V CA -0.594 61.180 62.300 -0.876 0.000 0.871 98 V CB 1.461 32.747 31.823 -0.895 0.000 0.988 98 V HN 1.019 nan 8.190 nan 0.000 0.432 99 E N 2.925 122.914 120.200 -0.352 0.000 2.234 99 E HA 0.762 5.112 4.350 0.000 0.000 0.266 99 E C -1.995 174.624 176.600 0.031 0.000 0.877 99 E CA -0.379 55.952 56.400 -0.116 0.000 0.758 99 E CB 2.603 32.215 29.700 -0.146 0.000 1.170 99 E HN 0.470 nan 8.360 nan 0.000 0.415 100 V N 2.623 122.688 119.914 0.252 0.000 3.048 100 V HA 0.410 4.530 4.120 0.000 0.000 0.303 100 V C -1.323 175.059 176.094 0.480 0.000 1.214 100 V CA -0.452 62.103 62.300 0.425 0.000 0.984 100 V CB 2.644 34.809 31.823 0.570 0.000 1.054 100 V HN 0.707 nan 8.190 nan 0.000 0.430 101 S N 5.404 121.388 115.700 0.473 0.000 2.489 101 S HA 0.881 5.351 4.470 0.000 0.000 0.291 101 S C -0.913 174.016 174.600 0.549 0.000 1.151 101 S CA -0.364 58.070 58.200 0.390 0.000 1.082 101 S CB 1.109 64.459 63.200 0.251 0.000 1.019 101 S HN 0.784 nan 8.310 nan 0.000 0.492 102 F N -0.171 119.922 119.950 0.239 0.000 2.645 102 F HA 0.802 5.329 4.527 0.000 0.000 0.310 102 F C -1.251 174.554 175.800 0.008 0.000 1.102 102 F CA -0.934 57.151 58.000 0.141 0.000 0.952 102 F CB 1.522 40.559 39.000 0.063 0.000 1.326 102 F HN 0.329 nan 8.300 nan 0.000 0.456 103 D N 2.682 123.104 120.400 0.037 0.000 2.855 103 D HA 0.406 5.046 4.640 0.000 0.000 0.241 103 D C -1.530 174.814 176.300 0.072 0.000 1.277 103 D CA -0.163 53.836 54.000 -0.001 0.000 0.918 103 D CB 2.299 43.105 40.800 0.010 0.000 1.462 103 D HN 0.542 nan 8.370 nan 0.000 0.559 104 I N 3.804 124.412 120.570 0.063 0.000 2.378 104 I HA 0.315 4.485 4.170 0.000 0.000 0.291 104 I C -0.077 176.102 176.117 0.104 0.000 0.992 104 I CA -0.582 60.768 61.300 0.083 0.000 1.154 104 I CB 1.068 39.088 38.000 0.033 0.000 1.315 104 I HN 0.425 nan 8.210 nan 0.000 0.448 105 H N 3.440 122.582 119.070 0.121 0.000 2.637 105 H HA 0.862 5.418 4.556 0.000 0.000 0.363 105 H C -0.989 174.456 175.328 0.194 0.000 1.131 105 H CA -0.779 55.290 56.048 0.036 0.000 1.183 105 H CB 1.655 31.406 29.762 -0.018 0.000 1.637 105 H HN 0.725 nan 8.280 nan 0.000 0.531 106 H N -0.801 118.382 119.070 0.188 0.000 3.042 106 H HA 0.295 4.851 4.556 0.000 0.000 0.346 106 H C -1.011 174.421 175.328 0.174 0.000 1.294 106 H CA -1.289 54.879 56.048 0.199 0.000 1.141 106 H CB 1.047 30.931 29.762 0.202 0.000 1.872 106 H HN 0.761 nan 8.280 nan 0.000 0.541 107 E N 2.426 122.812 120.200 0.311 0.000 2.415 107 E HA 0.027 4.377 4.350 0.000 0.000 0.263 107 E C -1.469 175.339 176.600 0.347 0.000 0.995 107 E CA -1.565 54.971 56.400 0.227 0.000 0.915 107 E CB 0.673 30.485 29.700 0.186 0.000 0.951 107 E HN 0.538 nan 8.360 nan 0.000 0.449 108 P HA -0.227 nan 4.420 nan 0.000 0.216 108 P C 1.276 178.734 177.300 0.265 0.000 1.154 108 P CA 1.956 65.207 63.100 0.252 0.000 0.865 108 P CB -0.046 31.734 31.700 0.134 0.000 0.789 109 S N -1.283 114.525 115.700 0.181 0.000 2.461 109 S HA -0.046 4.424 4.470 0.000 0.000 0.228 109 S C 0.961 175.626 174.600 0.108 0.000 1.005 109 S CA -0.197 58.080 58.200 0.129 0.000 0.942 109 S CB -1.396 61.862 63.200 0.098 0.000 0.776 109 S HN 0.011 nan 8.310 nan 0.000 0.514 110 L N 3.833 125.131 121.223 0.125 0.000 2.615 110 L HA 0.267 4.607 4.340 0.000 0.000 0.271 110 L C -2.674 174.171 176.870 -0.042 0.000 1.183 110 L CA -1.472 53.401 54.840 0.055 0.000 0.933 110 L CB -0.135 41.975 42.059 0.085 0.000 1.199 110 L HN 0.011 nan 8.230 nan 0.000 0.487 111 P HA 0.260 nan 4.420 nan 0.000 0.266 111 P C -1.122 176.146 177.300 -0.053 0.000 1.215 111 P CA 0.136 63.240 63.100 0.008 0.000 0.763 111 P CB 0.705 32.458 31.700 0.088 0.000 0.806 112 L N 3.702 124.863 121.223 -0.104 0.000 2.582 112 L HA 0.632 4.972 4.340 0.000 0.000 0.257 112 L C -1.567 175.237 176.870 -0.109 0.000 0.974 112 L CA -0.490 54.273 54.840 -0.128 0.000 0.851 112 L CB 2.187 44.111 42.059 -0.225 0.000 1.424 112 L HN 0.333 nan 8.230 nan 0.000 0.412 113 N N 1.451 120.084 118.700 -0.111 0.000 2.571 113 N HA 0.499 5.239 4.740 0.000 0.000 0.273 113 N C -1.688 173.917 175.510 0.159 0.000 1.340 113 N CA -0.625 52.335 53.050 -0.151 0.000 0.789 113 N CB 1.431 39.354 38.487 -0.940 0.000 1.514 113 N HN 0.418 nan 8.380 nan 0.000 0.499 114 F N 0.662 120.675 119.950 0.105 0.000 2.366 114 F HA 0.833 5.360 4.527 0.000 0.000 0.366 114 F C -1.280 174.542 175.800 0.037 0.000 1.096 114 F CA -1.449 56.639 58.000 0.146 0.000 1.060 114 F CB 0.273 39.417 39.000 0.239 0.000 1.282 114 F HN 0.809 nan 8.300 nan 0.000 0.450 115 A N 7.532 130.244 122.820 -0.180 0.000 2.355 115 A HA 0.836 5.156 4.320 0.000 0.000 0.317 115 A C -0.953 176.496 177.584 -0.224 0.000 1.094 115 A CA -0.785 51.052 52.037 -0.333 0.000 0.764 115 A CB 1.208 19.863 19.000 -0.575 0.000 1.230 115 A HN 0.746 nan 8.150 nan 0.000 0.448 116 M N 1.664 121.074 119.600 -0.317 0.000 2.508 116 M HA 0.573 5.053 4.480 0.000 0.000 0.327 116 M C -0.247 175.659 176.300 -0.656 0.000 1.160 116 M CA -0.290 54.712 55.300 -0.498 0.000 0.980 116 M CB 2.040 34.425 32.600 -0.359 0.000 1.693 116 M HN 0.914 nan 8.290 nan 0.000 0.452 117 E N 0.155 119.778 120.200 -0.961 0.000 2.407 117 E HA 0.644 4.994 4.350 0.000 0.000 0.279 117 E C -1.663 174.508 176.600 -0.716 0.000 1.012 117 E CA -0.900 55.053 56.400 -0.746 0.000 0.800 117 E CB 2.355 31.793 29.700 -0.438 0.000 1.276 117 E HN 0.515 nan 8.360 nan 0.000 0.452 118 T N 0.463 114.746 114.554 -0.452 0.000 2.916 118 T HA 0.602 4.953 4.350 0.000 0.000 0.292 118 T C -1.886 172.474 174.700 -0.566 0.000 1.064 118 T CA -0.577 61.302 62.100 -0.368 0.000 1.011 118 T CB 0.829 69.493 68.868 -0.340 0.000 1.152 118 T HN 0.463 nan 8.240 nan 0.000 0.510 119 W N 3.352 124.508 121.300 -0.239 0.000 2.411 119 W HA 0.610 5.270 4.660 0.000 0.000 0.317 119 W C -0.779 175.631 176.519 -0.181 0.000 1.030 119 W CA -0.746 56.494 57.345 -0.175 0.000 1.239 119 W CB 1.026 30.369 29.460 -0.195 0.000 1.304 119 W HN 0.352 nan 8.180 nan 0.000 0.437 120 L N 4.753 125.996 121.223 0.033 0.000 2.257 120 L HA 0.558 4.898 4.340 0.000 0.000 0.290 120 L C 0.562 177.459 176.870 0.045 0.000 1.044 120 L CA -0.471 54.366 54.840 -0.005 0.000 0.810 120 L CB 0.583 42.585 42.059 -0.094 0.000 1.193 120 L HN 0.414 nan 8.230 nan 0.000 0.425 121 T N -1.025 113.563 114.554 0.056 0.000 2.908 121 T HA 0.446 4.796 4.350 0.000 0.000 0.290 121 T C 0.860 175.621 174.700 0.102 0.000 1.034 121 T CA -0.897 61.236 62.100 0.055 0.000 1.010 121 T CB 2.341 71.208 68.868 -0.002 0.000 1.068 121 T HN 0.483 nan 8.240 nan 0.000 0.481 122 R N 0.148 120.692 120.500 0.072 0.000 2.075 122 R HA 0.087 4.427 4.340 0.000 0.000 0.232 122 R C 0.665 177.061 176.300 0.159 0.000 1.126 122 R CA 0.960 57.114 56.100 0.091 0.000 0.963 122 R CB 0.067 30.396 30.300 0.050 0.000 0.858 122 R HN 0.616 nan 8.270 nan 0.000 0.435 123 E N 0.260 120.484 120.200 0.041 0.000 2.222 123 E HA 0.062 4.412 4.350 0.000 0.000 0.272 123 E C 0.045 176.411 176.600 -0.390 0.000 0.982 123 E CA -0.218 56.120 56.400 -0.102 0.000 0.842 123 E CB 1.748 31.386 29.700 -0.105 0.000 1.144 123 E HN -0.019 nan 8.360 nan 0.000 0.397 124 K N 1.437 121.279 120.400 -0.930 0.000 2.057 124 K HA -0.126 4.194 4.320 0.000 0.000 0.207 124 K C -0.002 175.956 176.600 -1.070 0.000 1.049 124 K CA 1.425 56.819 56.287 -1.489 0.000 0.931 124 K CB 0.117 31.594 32.500 -1.705 0.000 0.714 124 K HN 0.364 nan 8.250 nan 0.000 0.440 125 Y N 1.350 121.364 120.300 -0.476 0.000 2.525 125 Y HA 0.281 4.831 4.550 0.000 0.000 0.365 125 Y C -0.557 175.220 175.900 -0.204 0.000 0.929 125 Y CA -0.746 57.058 58.100 -0.493 0.000 1.196 125 Y CB 0.494 38.593 38.460 -0.602 0.000 1.232 125 Y HN -0.013 nan 8.280 nan 0.000 0.613 126 Q N 0.177 119.961 119.800 -0.027 0.000 2.417 126 Q HA 0.145 4.485 4.340 0.000 0.000 0.241 126 Q C 0.926 176.865 176.000 -0.101 0.000 1.008 126 Q CA 0.659 56.409 55.803 -0.088 0.000 0.901 126 Q CB 1.017 29.650 28.738 -0.175 0.000 1.259 126 Q HN 0.553 nan 8.270 nan 0.000 0.489 127 T N -2.386 112.033 114.554 -0.225 0.000 3.054 127 T HA 0.195 4.545 4.350 0.000 0.000 0.255 127 T C -0.302 174.013 174.700 -0.642 0.000 1.035 127 T CA -0.216 61.700 62.100 -0.307 0.000 0.941 127 T CB 0.128 68.908 68.868 -0.146 0.000 1.026 127 T HN 0.674 nan 8.240 nan 0.000 0.533 128 E N 0.129 119.806 120.200 -0.871 0.000 2.437 128 E HA 0.724 5.074 4.350 0.000 0.000 0.280 128 E C -1.553 174.348 176.600 -1.164 0.000 1.044 128 E CA -1.484 54.001 56.400 -1.525 0.000 0.826 128 E CB 0.889 30.100 29.700 -0.815 0.000 1.358 128 E HN 0.142 nan 8.360 nan 0.000 0.459 129 A N 0.615 122.734 122.820 -1.168 0.000 2.342 129 A HA 0.819 5.139 4.320 0.000 0.000 0.323 129 A C -0.302 177.320 177.584 0.063 0.000 1.125 129 A CA 0.026 51.815 52.037 -0.412 0.000 0.785 129 A CB 1.036 19.824 19.000 -0.354 0.000 1.221 129 A HN 0.884 nan 8.150 nan 0.000 0.463 130 S N 1.312 117.125 115.700 0.188 0.000 2.998 130 S HA 0.722 5.192 4.470 0.000 0.000 0.323 130 S C -0.435 174.347 174.600 0.303 0.000 1.141 130 S CA -0.656 57.734 58.200 0.316 0.000 0.873 130 S CB -0.219 63.092 63.200 0.185 0.000 1.315 130 S HN 0.547 nan 8.310 nan 0.000 0.637 131 I N 2.078 122.788 120.570 0.233 0.000 2.742 131 I HA 0.418 4.588 4.170 0.000 0.000 0.287 131 I C 1.539 177.746 176.117 0.149 0.000 1.186 131 I CA 1.867 63.279 61.300 0.186 0.000 1.417 131 I CB -0.258 37.824 38.000 0.136 0.000 1.377 131 I HN 1.142 nan 8.210 nan 0.000 0.556 132 G N 3.439 112.330 108.800 0.152 0.000 2.238 132 G HA2 -0.181 3.780 3.960 0.000 0.000 0.217 132 G HA3 -0.181 3.780 3.960 0.000 0.000 0.217 132 G C -0.013 174.969 174.900 0.137 0.000 0.996 132 G CA -0.380 44.794 45.100 0.123 0.000 0.632 132 G HN 0.538 nan 8.290 nan 0.000 0.503 133 D N 0.230 120.742 120.400 0.186 0.000 2.277 133 D HA 0.637 5.277 4.640 0.000 0.000 0.250 133 D C 0.207 176.670 176.300 0.272 0.000 1.032 133 D CA -0.090 54.028 54.000 0.196 0.000 0.947 133 D CB 2.257 43.162 40.800 0.175 0.000 1.159 133 D HN 0.313 nan 8.370 nan 0.000 0.460 134 V N 0.125 120.171 119.914 0.220 0.000 2.789 134 V HA 0.331 4.451 4.120 0.000 0.000 0.311 134 V C -0.201 175.937 176.094 0.074 0.000 1.073 134 V CA -0.923 61.501 62.300 0.205 0.000 0.921 134 V CB 2.197 34.127 31.823 0.179 0.000 1.009 134 V HN 0.474 nan 8.190 nan 0.000 0.426 135 E N 3.641 123.836 120.200 -0.008 0.000 2.129 135 E HA 0.606 4.956 4.350 0.000 0.000 0.268 135 E C -1.512 174.886 176.600 -0.337 0.000 0.900 135 E CA -0.556 55.538 56.400 -0.510 0.000 0.755 135 E CB 1.338 30.712 29.700 -0.543 0.000 1.117 135 E HN 0.691 nan 8.360 nan 0.000 0.410 136 I N 5.606 125.982 120.570 -0.322 0.000 2.355 136 I HA 0.312 4.482 4.170 0.000 0.000 0.288 136 I C -0.033 175.979 176.117 -0.175 0.000 0.999 136 I CA -0.516 60.710 61.300 -0.123 0.000 1.163 136 I CB 1.308 39.392 38.000 0.141 0.000 1.316 136 I HN 0.439 nan 8.210 nan 0.000 0.454 137 M N 6.093 125.591 119.600 -0.170 0.000 2.404 137 M HA 0.541 5.021 4.480 0.000 0.000 0.338 137 M C -0.883 175.417 176.300 -0.001 0.000 1.150 137 M CA -0.932 54.309 55.300 -0.098 0.000 1.016 137 M CB 2.627 35.244 32.600 0.028 0.000 1.672 137 M HN 0.204 nan 8.290 nan 0.000 0.448 138 V N 2.491 122.372 119.914 -0.054 0.000 2.357 138 V HA 0.280 4.400 4.120 0.000 0.000 0.281 138 V C -1.465 174.646 176.094 0.027 0.000 1.015 138 V CA -0.555 61.599 62.300 -0.244 0.000 0.827 138 V CB 0.843 32.221 31.823 -0.741 0.000 1.018 138 V HN 0.737 nan 8.190 nan 0.000 0.432 139 W N 4.492 125.704 121.300 -0.146 0.000 2.342 139 W HA 0.523 5.183 4.660 0.000 0.000 0.310 139 W C 0.626 177.082 176.519 -0.105 0.000 1.128 139 W CA -1.134 56.155 57.345 -0.092 0.000 1.322 139 W CB 0.337 29.776 29.460 -0.034 0.000 1.251 139 W HN 0.509 nan 8.180 nan 0.000 0.439 140 F N 1.492 121.477 119.950 0.057 0.000 2.619 140 F HA 0.090 4.617 4.527 0.000 0.000 0.293 140 F C 0.244 176.262 175.800 0.364 0.000 1.119 140 F CA 0.450 58.499 58.000 0.081 0.000 1.445 140 F CB -0.033 38.880 39.000 -0.146 0.000 1.119 140 F HN 0.155 nan 8.300 nan 0.000 0.573 141 Y N 0.124 120.692 120.300 0.446 0.000 2.571 141 Y HA 0.480 5.030 4.550 0.000 0.000 0.341 141 Y C -1.326 174.839 175.900 0.442 0.000 1.076 141 Y CA -2.479 55.881 58.100 0.433 0.000 1.029 141 Y CB 1.488 40.244 38.460 0.493 0.000 1.308 141 Y HN -0.079 nan 8.280 nan 0.000 0.461 142 F N 2.933 122.473 119.950 -0.682 0.000 2.654 142 F HA 0.568 5.095 4.527 0.000 0.000 0.308 142 F C -2.029 173.324 175.800 -0.745 0.000 1.108 142 F CA -0.937 56.772 58.000 -0.486 0.000 0.957 142 F CB 1.863 40.885 39.000 0.036 0.000 1.309 142 F HN 0.530 nan 8.300 nan 0.000 0.446 143 N N 2.967 121.474 118.700 -0.321 0.000 2.549 143 N HA 0.182 4.922 4.740 0.000 0.000 0.290 143 N C -0.840 174.665 175.510 -0.007 0.000 1.122 143 N CA -0.313 52.602 53.050 -0.226 0.000 0.885 143 N CB 1.399 39.742 38.487 -0.240 0.000 1.455 143 N HN 0.972 nan 8.380 nan 0.000 0.521 144 N N 2.154 120.910 118.700 0.093 0.000 2.727 144 N HA -0.232 4.508 4.740 0.000 0.000 0.249 144 N C -1.885 173.703 175.510 0.130 0.000 1.048 144 N CA 0.801 53.920 53.050 0.116 0.000 0.714 144 N CB -1.067 37.469 38.487 0.083 0.000 0.959 144 N HN 0.564 nan 8.380 nan 0.000 0.544 145 L N -0.098 121.234 121.223 0.181 0.000 2.562 145 L HA 0.540 4.880 4.340 0.000 0.000 0.266 145 L C -0.701 176.217 176.870 0.079 0.000 0.949 145 L CA -0.258 54.663 54.840 0.135 0.000 0.879 145 L CB 1.886 44.025 42.059 0.132 0.000 1.278 145 L HN 0.079 nan 8.230 nan 0.000 0.404 146 T N 5.722 120.189 114.554 -0.146 0.000 2.859 146 T HA 0.649 4.999 4.350 0.000 0.000 0.281 146 T C -2.544 171.797 174.700 -0.598 0.000 1.005 146 T CA -1.040 60.751 62.100 -0.515 0.000 1.025 146 T CB 1.579 70.149 68.868 -0.497 0.000 0.977 146 T HN 0.408 nan 8.240 nan 0.000 0.458 147 P HA 0.284 nan 4.420 nan 0.000 0.271 147 P C 0.377 177.397 177.300 -0.466 0.000 1.233 147 P CA -0.345 62.233 63.100 -0.871 0.000 0.789 147 P CB 0.275 31.107 31.700 -1.446 0.000 0.951 148 G N -0.627 108.133 108.800 -0.067 0.000 2.634 148 G HA2 0.453 4.413 3.960 0.000 0.000 0.255 148 G HA3 0.453 4.413 3.960 0.000 0.000 0.255 148 G C 0.381 175.362 174.900 0.134 0.000 1.205 148 G CA 0.155 45.262 45.100 0.012 0.000 0.884 148 G HN 0.825 nan 8.290 nan 0.000 0.549 149 G N -0.274 108.620 108.800 0.156 0.000 2.553 149 G HA2 -0.152 3.808 3.960 0.000 0.000 0.242 149 G HA3 -0.152 3.808 3.960 0.000 0.000 0.242 149 G C -0.213 174.823 174.900 0.227 0.000 1.277 149 G CA 0.355 45.514 45.100 0.098 0.000 0.910 149 G HN 0.888 nan 8.290 nan 0.000 0.576 150 E N -0.101 120.136 120.200 0.063 0.000 2.256 150 E HA 0.507 4.857 4.350 0.000 0.000 0.267 150 E C -0.219 176.079 176.600 -0.504 0.000 0.892 150 E CA -0.882 55.432 56.400 -0.142 0.000 0.775 150 E CB 2.051 31.659 29.700 -0.154 0.000 1.207 150 E HN 0.568 nan 8.360 nan 0.000 0.420 151 K N 3.277 123.010 120.400 -1.111 0.000 2.349 151 K HA 0.126 4.446 4.320 0.000 0.000 0.289 151 K C 0.583 176.803 176.600 -0.633 0.000 1.064 151 K CA 0.123 55.633 56.287 -1.296 0.000 0.947 151 K CB 0.232 31.796 32.500 -1.560 0.000 1.007 151 K HN 0.598 nan 8.250 nan 0.000 0.478 152 I N 0.178 120.465 120.570 -0.471 0.000 3.616 152 I HA 0.301 4.471 4.170 0.000 0.000 0.296 152 I C 0.206 176.160 176.117 -0.272 0.000 1.226 152 I CA -0.155 60.964 61.300 -0.303 0.000 1.394 152 I CB 0.341 38.208 38.000 -0.222 0.000 1.171 152 I HN 0.466 nan 8.210 nan 0.000 0.442 153 E N 0.194 120.220 120.200 -0.291 0.000 2.454 153 E HA 0.483 4.833 4.350 0.000 0.000 0.279 153 E C -1.344 175.072 176.600 -0.306 0.000 1.029 153 E CA -0.742 55.459 56.400 -0.332 0.000 0.831 153 E CB 2.519 31.965 29.700 -0.423 0.000 1.405 153 E HN 0.165 nan 8.360 nan 0.000 0.463 154 E N 0.646 120.614 120.200 -0.386 0.000 2.272 154 E HA 0.450 4.800 4.350 0.000 0.000 0.269 154 E C -1.647 174.751 176.600 -0.337 0.000 0.877 154 E CA -0.475 55.812 56.400 -0.189 0.000 0.755 154 E CB 1.397 31.031 29.700 -0.111 0.000 1.192 154 E HN 0.181 nan 8.360 nan 0.000 0.422 155 F N 0.494 120.546 119.950 0.169 0.000 2.551 155 F HA 0.347 4.874 4.527 0.000 0.000 0.316 155 F C 0.176 176.109 175.800 0.220 0.000 1.089 155 F CA -0.701 57.396 58.000 0.161 0.000 0.915 155 F CB 2.320 41.430 39.000 0.184 0.000 1.186 155 F HN 0.159 nan 8.300 nan 0.000 0.456 156 T N 4.646 119.383 114.554 0.305 0.000 2.733 156 T HA 0.624 4.975 4.350 0.000 0.000 0.294 156 T C -0.335 174.480 174.700 0.192 0.000 0.956 156 T CA -0.169 62.085 62.100 0.256 0.000 0.987 156 T CB 0.002 68.950 68.868 0.134 0.000 0.920 156 T HN 0.296 nan 8.240 nan 0.000 0.470 157 I N 6.747 127.503 120.570 0.309 0.000 2.478 157 I HA 0.352 4.522 4.170 0.000 0.000 0.287 157 I C -2.217 174.089 176.117 0.315 0.000 1.042 157 I CA -2.627 58.686 61.300 0.022 0.000 1.067 157 I CB 2.793 40.427 38.000 -0.609 0.000 1.233 157 I HN 0.359 nan 8.210 nan 0.000 0.431 158 P HA 0.414 nan 4.420 nan 0.000 0.276 158 P C -1.208 176.414 177.300 0.536 0.000 1.244 158 P CA -0.041 63.229 63.100 0.283 0.000 0.801 158 P CB 0.978 32.750 31.700 0.119 0.000 1.006 159 F N -1.807 118.344 119.950 0.335 0.000 2.719 159 F HA 0.505 5.032 4.527 0.000 0.000 0.309 159 F C -1.869 174.123 175.800 0.320 0.000 1.138 159 F CA -1.454 56.794 58.000 0.414 0.000 0.943 159 F CB 0.443 39.828 39.000 0.641 0.000 1.304 159 F HN -0.019 nan 8.300 nan 0.000 0.445 160 V N 3.020 123.156 119.914 0.369 0.000 2.364 160 V HA 0.502 4.622 4.120 0.000 0.000 0.272 160 V C -0.716 175.541 176.094 0.271 0.000 1.036 160 V CA -0.430 61.983 62.300 0.187 0.000 0.880 160 V CB 1.057 32.975 31.823 0.159 0.000 0.991 160 V HN 0.746 nan 8.190 nan 0.000 0.460 161 L N 6.052 127.348 121.223 0.121 0.000 2.298 161 L HA 0.601 4.941 4.340 0.000 0.000 0.284 161 L C 0.486 177.441 176.870 0.142 0.000 1.013 161 L CA 0.233 55.207 54.840 0.222 0.000 0.824 161 L CB 0.835 43.027 42.059 0.222 0.000 1.221 161 L HN 0.679 nan 8.230 nan 0.000 0.418 162 N N 4.375 123.166 118.700 0.152 0.000 2.727 162 N HA -0.223 4.517 4.740 0.000 0.000 0.249 162 N C 0.966 176.520 175.510 0.074 0.000 1.048 162 N CA 1.257 54.365 53.050 0.097 0.000 0.714 162 N CB -1.248 37.283 38.487 0.074 0.000 0.959 162 N HN 1.239 nan 8.380 nan 0.000 0.544 163 G N -1.253 107.595 108.800 0.080 0.000 2.179 163 G HA2 -0.344 3.616 3.960 0.000 0.000 0.260 163 G HA3 -0.344 3.616 3.960 0.000 0.000 0.260 163 G C -0.126 174.800 174.900 0.044 0.000 0.977 163 G CA 0.720 45.855 45.100 0.058 0.000 0.641 163 G HN 0.548 nan 8.290 nan 0.000 0.533 164 E N 0.814 121.039 120.200 0.040 0.000 2.151 164 E HA 0.623 4.973 4.350 0.000 0.000 0.275 164 E C -0.030 176.565 176.600 -0.008 0.000 0.936 164 E CA -0.287 56.123 56.400 0.016 0.000 0.777 164 E CB 1.048 30.756 29.700 0.012 0.000 1.108 164 E HN 0.132 nan 8.360 nan 0.000 0.401 165 S N 2.202 117.897 115.700 -0.009 0.000 2.488 165 S HA 0.323 4.793 4.470 0.000 0.000 0.278 165 S C -0.400 174.158 174.600 -0.071 0.000 1.259 165 S CA -0.631 57.555 58.200 -0.024 0.000 1.061 165 S CB 0.178 63.381 63.200 0.005 0.000 0.910 165 S HN 0.409 nan 8.310 nan 0.000 0.491 166 V N 1.103 120.916 119.914 -0.168 0.000 2.962 166 V HA 0.630 4.750 4.120 0.000 0.000 0.313 166 V C -0.689 175.314 176.094 -0.152 0.000 1.099 166 V CA -1.000 61.177 62.300 -0.206 0.000 0.971 166 V CB 2.004 33.634 31.823 -0.323 0.000 1.028 166 V HN 0.726 nan 8.190 nan 0.000 0.430 167 E N 2.296 122.479 120.200 -0.028 0.000 2.081 167 E HA 0.547 4.897 4.350 0.000 0.000 0.276 167 E C 0.009 176.707 176.600 0.164 0.000 0.950 167 E CA -0.272 56.181 56.400 0.089 0.000 0.776 167 E CB 1.850 31.591 29.700 0.070 0.000 1.094 167 E HN 1.079 nan 8.360 nan 0.000 0.402 168 G N 1.964 110.989 108.800 0.376 0.000 2.389 168 G HA2 0.305 4.265 3.960 0.000 0.000 0.317 168 G HA3 0.305 4.265 3.960 0.000 0.000 0.317 168 G C -0.257 174.776 174.900 0.222 0.000 1.137 168 G CA -0.312 44.992 45.100 0.340 0.000 0.870 168 G HN 0.268 nan 8.290 nan 0.000 0.496 169 T N 1.554 116.117 114.554 0.014 0.000 2.743 169 T HA 0.321 4.671 4.350 0.000 0.000 0.292 169 T C -1.079 173.602 174.700 -0.031 0.000 0.972 169 T CA 0.066 62.217 62.100 0.086 0.000 0.967 169 T CB 0.521 69.428 68.868 0.065 0.000 0.926 169 T HN 0.445 nan 8.240 nan 0.000 0.459 170 W N 2.285 123.711 121.300 0.210 0.000 2.417 170 W HA 0.405 5.065 4.660 0.000 0.000 0.315 170 W C 0.315 176.985 176.519 0.252 0.000 1.045 170 W CA -0.941 56.561 57.345 0.261 0.000 1.221 170 W CB 0.659 30.357 29.460 0.396 0.000 1.309 170 W HN 0.569 nan 8.180 nan 0.000 0.453 171 E N 2.686 123.078 120.200 0.320 0.000 2.338 171 E HA 0.260 4.610 4.350 0.000 0.000 0.272 171 E C -0.904 175.790 176.600 0.156 0.000 1.029 171 E CA -0.834 55.666 56.400 0.167 0.000 0.872 171 E CB 1.269 31.073 29.700 0.174 0.000 1.015 171 E HN 0.251 nan 8.360 nan 0.000 0.417 172 L N 4.420 125.616 121.223 -0.045 0.000 2.280 172 L HA 0.360 4.700 4.340 0.000 0.000 0.287 172 L C -1.727 174.923 176.870 -0.366 0.000 1.023 172 L CA -0.313 54.381 54.840 -0.243 0.000 0.819 172 L CB 0.347 42.268 42.059 -0.231 0.000 1.212 172 L HN 0.452 nan 8.230 nan 0.000 0.420 173 W N 6.321 127.375 121.300 -0.409 0.000 2.391 173 W HA 0.628 5.288 4.660 0.000 0.000 0.311 173 W C -0.682 175.639 176.519 -0.330 0.000 1.087 173 W CA -0.291 56.858 57.345 -0.327 0.000 1.209 173 W CB 1.382 30.643 29.460 -0.331 0.000 1.273 173 W HN 0.378 nan 8.180 nan 0.000 0.482 174 L N 3.362 124.520 121.223 -0.108 0.000 2.346 174 L HA 0.924 5.264 4.340 0.000 0.000 0.274 174 L C -0.513 176.252 176.870 -0.176 0.000 1.007 174 L CA -0.628 54.117 54.840 -0.159 0.000 0.818 174 L CB 1.483 43.435 42.059 -0.178 0.000 1.284 174 L HN 0.494 nan 8.230 nan 0.000 0.424 175 A N 3.589 126.219 122.820 -0.317 0.000 2.459 175 A HA 0.526 4.846 4.320 0.000 0.000 0.296 175 A C -1.169 176.035 177.584 -0.632 0.000 1.039 175 A CA -0.555 51.088 52.037 -0.656 0.000 0.698 175 A CB 1.194 19.293 19.000 -1.501 0.000 1.261 175 A HN 0.727 nan 8.150 nan 0.000 0.405 176 E N 2.796 122.754 120.200 -0.404 0.000 2.136 176 E HA 0.192 4.542 4.350 0.000 0.000 0.246 176 E C -0.571 175.977 176.600 -0.086 0.000 1.017 176 E CA -0.365 55.918 56.400 -0.195 0.000 0.883 176 E CB 0.557 30.211 29.700 -0.076 0.000 1.199 176 E HN 0.699 nan 8.360 nan 0.000 0.447 177 W N 0.333 121.519 121.300 -0.189 0.000 1.836 177 W HA 0.285 4.945 4.660 0.000 0.000 0.639 177 W C 1.943 178.325 176.519 -0.229 0.000 1.404 177 W CA -0.282 56.892 57.345 -0.286 0.000 1.272 177 W CB -1.014 28.130 29.460 -0.527 0.000 3.422 177 W HN 0.439 nan 8.180 nan 0.000 0.765 178 G N 0.073 108.850 108.800 -0.039 0.000 2.450 178 G HA2 -0.129 3.831 3.960 0.000 0.000 0.220 178 G HA3 -0.129 3.831 3.960 0.000 0.000 0.220 178 G C -0.030 175.095 174.900 0.375 0.000 1.130 178 G CA 0.966 46.157 45.100 0.153 0.000 0.760 178 G HN 0.425 nan 8.290 nan 0.000 0.557 179 W N -0.964 120.532 121.300 0.325 0.000 3.055 179 W HA 0.710 5.370 4.660 0.000 0.000 0.340 179 W C -1.651 174.994 176.519 0.209 0.000 1.180 179 W CA -1.596 55.916 57.345 0.278 0.000 1.077 179 W CB 0.559 30.250 29.460 0.385 0.000 1.479 179 W HN -0.255 nan 8.180 nan 0.000 0.593 180 D N 0.986 121.610 120.400 0.373 0.000 2.295 180 D HA 0.156 4.796 4.640 0.000 0.000 0.248 180 D C -1.462 174.960 176.300 0.204 0.000 1.154 180 D CA 0.083 54.175 54.000 0.153 0.000 0.857 180 D CB 0.508 41.383 40.800 0.126 0.000 1.117 180 D HN 0.411 nan 8.370 nan 0.000 0.468 181 Y N 3.577 123.746 120.300 -0.219 0.000 2.331 181 Y HA 0.521 5.071 4.550 0.000 0.000 0.338 181 Y C -1.725 174.011 175.900 -0.273 0.000 0.976 181 Y CA -0.932 57.011 58.100 -0.261 0.000 1.137 181 Y CB 0.477 38.510 38.460 -0.713 0.000 1.172 181 Y HN 0.237 nan 8.280 nan 0.000 0.478 182 L N 6.266 127.114 121.223 -0.625 0.000 2.406 182 L HA 0.792 5.133 4.340 0.000 0.000 0.272 182 L C -0.970 175.453 176.870 -0.745 0.000 0.980 182 L CA -0.539 53.954 54.840 -0.579 0.000 0.831 182 L CB 1.993 43.872 42.059 -0.301 0.000 1.253 182 L HN 0.784 nan 8.230 nan 0.000 0.406 183 A N 3.548 125.918 122.820 -0.751 0.000 2.357 183 A HA 0.770 5.090 4.320 0.000 0.000 0.295 183 A C -1.285 176.011 177.584 -0.479 0.000 1.121 183 A CA -0.323 51.344 52.037 -0.616 0.000 0.742 183 A CB 0.357 18.902 19.000 -0.758 0.000 1.181 183 A HN 0.422 nan 8.150 nan 0.000 0.454 184 F N 1.834 121.652 119.950 -0.219 0.000 2.404 184 F HA 0.501 5.029 4.527 0.000 0.000 0.358 184 F C 0.955 176.789 175.800 0.057 0.000 1.120 184 F CA 0.120 58.138 58.000 0.030 0.000 1.144 184 F CB 1.249 40.291 39.000 0.069 0.000 1.133 184 F HN 0.605 nan 8.300 nan 0.000 0.495 185 R N 4.231 124.844 120.500 0.189 0.000 2.360 185 R HA 0.426 4.766 4.340 0.000 0.000 0.318 185 R C -1.114 175.205 176.300 0.030 0.000 0.950 185 R CA -1.164 54.942 56.100 0.010 0.000 0.837 185 R CB 0.937 30.990 30.300 -0.411 0.000 1.165 185 R HN 0.625 nan 8.270 nan 0.000 0.458 186 L N 5.148 126.226 121.223 -0.241 0.000 2.584 186 L HA -0.001 4.339 4.340 0.000 0.000 0.272 186 L C 0.984 177.790 176.870 -0.107 0.000 1.195 186 L CA 0.796 55.245 54.840 -0.652 0.000 0.920 186 L CB 0.581 42.117 42.059 -0.871 0.000 1.173 186 L HN 0.677 nan 8.230 nan 0.000 0.489 187 K N 3.187 123.541 120.400 -0.078 0.000 2.209 187 K HA -0.045 4.275 4.320 0.000 0.000 0.204 187 K C 0.236 176.937 176.600 0.169 0.000 1.048 187 K CA 0.958 57.297 56.287 0.088 0.000 0.940 187 K CB -0.271 32.259 32.500 0.050 0.000 0.729 187 K HN 0.624 nan 8.250 nan 0.000 0.451 188 C N 3.567 122.929 119.300 0.104 0.000 2.439 188 C HA 0.291 4.751 4.460 0.000 0.000 0.298 188 C C -2.172 172.919 174.990 0.169 0.000 1.094 188 C CA -1.759 57.338 59.018 0.131 0.000 1.609 188 C CB 0.256 28.065 27.740 0.115 0.000 1.723 188 C HN 0.248 nan 8.230 nan 0.000 0.423 189 P HA 0.141 nan 4.420 nan 0.000 0.269 189 P C -0.485 177.059 177.300 0.406 0.000 1.209 189 P CA 0.429 63.690 63.100 0.268 0.000 0.776 189 P CB 1.368 33.057 31.700 -0.018 0.000 0.876 190 V N 3.655 123.916 119.914 0.578 0.000 2.444 190 V HA 0.206 4.326 4.120 0.000 0.000 0.294 190 V C 1.249 177.710 176.094 0.611 0.000 1.022 190 V CA -0.472 62.157 62.300 0.549 0.000 0.850 190 V CB 1.185 33.339 31.823 0.552 0.000 0.992 190 V HN 0.570 nan 8.190 nan 0.000 0.426 191 K N 4.765 125.305 120.400 0.234 0.000 2.167 191 K HA 0.133 4.453 4.320 0.000 0.000 0.203 191 K C 0.408 177.005 176.600 -0.006 0.000 1.052 191 K CA 0.990 57.158 56.287 -0.198 0.000 0.956 191 K CB 0.242 32.542 32.500 -0.334 0.000 0.735 191 K HN 0.790 nan 8.250 nan 0.000 0.451 192 K N -1.644 118.676 120.400 -0.133 0.000 2.546 192 K HA 0.578 4.898 4.320 0.000 0.000 0.264 192 K C -0.578 175.640 176.600 -0.636 0.000 0.937 192 K CA -0.867 55.107 56.287 -0.522 0.000 0.833 192 K CB 2.277 34.626 32.500 -0.252 0.000 1.378 192 K HN 0.049 nan 8.250 nan 0.000 0.432 193 G N 0.911 109.156 108.800 -0.926 0.000 2.350 193 G HA2 0.161 4.121 3.960 0.000 0.000 0.276 193 G HA3 0.161 4.121 3.960 0.000 0.000 0.276 193 G C -1.939 172.760 174.900 -0.336 0.000 1.313 193 G CA -1.064 43.766 45.100 -0.450 0.000 0.903 193 G HN 0.689 nan 8.290 nan 0.000 0.490 194 R N -0.337 120.173 120.500 0.016 0.000 2.513 194 R HA 0.674 5.014 4.340 0.000 0.000 0.301 194 R C -0.521 175.965 176.300 0.310 0.000 0.968 194 R CA -0.533 55.682 56.100 0.192 0.000 0.872 194 R CB 1.763 32.146 30.300 0.139 0.000 1.177 194 R HN 1.204 nan 8.270 nan 0.000 0.444 195 V N 0.525 120.679 119.914 0.400 0.000 2.680 195 V HA 0.668 4.788 4.120 0.000 0.000 0.309 195 V C -0.928 175.395 176.094 0.382 0.000 1.052 195 V CA -0.915 61.635 62.300 0.418 0.000 0.908 195 V CB 1.866 33.816 31.823 0.212 0.000 1.001 195 V HN 0.767 nan 8.190 nan 0.000 0.431 196 K N 3.714 124.380 120.400 0.444 0.000 2.507 196 K HA 0.730 5.050 4.320 0.000 0.000 0.251 196 K C -1.818 175.068 176.600 0.477 0.000 0.943 196 K CA -0.509 55.959 56.287 0.301 0.000 0.794 196 K CB 1.994 34.578 32.500 0.141 0.000 1.188 196 K HN 0.906 nan 8.250 nan 0.000 0.428 197 F N 0.012 120.054 119.950 0.154 0.000 2.668 197 F HA 0.446 4.973 4.527 0.000 0.000 0.309 197 F C -1.424 174.355 175.800 -0.034 0.000 1.117 197 F CA -1.313 56.799 58.000 0.187 0.000 0.951 197 F CB 1.123 40.367 39.000 0.408 0.000 1.323 197 F HN 0.265 nan 8.300 nan 0.000 0.451 198 D N 1.583 121.917 120.400 -0.110 0.000 2.373 198 D HA 0.337 4.978 4.640 0.000 0.000 0.227 198 D C 0.835 177.000 176.300 -0.225 0.000 1.091 198 D CA -0.346 53.430 54.000 -0.373 0.000 0.840 198 D CB 1.992 42.474 40.800 -0.530 0.000 1.060 198 D HN 0.449 nan 8.370 nan 0.000 0.502 199 V N 4.608 124.362 119.914 -0.267 0.000 2.568 199 V HA -0.237 3.883 4.120 0.000 0.000 0.253 199 V C 2.468 178.525 176.094 -0.062 0.000 1.072 199 V CA 1.563 63.831 62.300 -0.053 0.000 1.084 199 V CB -0.569 31.077 31.823 -0.294 0.000 0.676 199 V HN 0.501 nan 8.190 nan 0.000 0.469 200 R N -0.053 120.314 120.500 -0.222 0.000 2.117 200 R HA -0.201 4.139 4.340 0.000 0.000 0.243 200 R C 2.220 178.424 176.300 -0.160 0.000 1.143 200 R CA 1.762 57.737 56.100 -0.208 0.000 0.968 200 R CB -0.589 29.560 30.300 -0.251 0.000 0.863 200 R HN 0.602 nan 8.270 nan 0.000 0.444 201 H N -0.876 118.044 119.070 -0.251 0.000 2.352 201 H HA -0.115 4.441 4.556 0.000 0.000 0.299 201 H C 1.794 176.731 175.328 -0.651 0.000 1.097 201 H CA 1.792 57.576 56.048 -0.440 0.000 1.311 201 H CB -0.487 28.938 29.762 -0.563 0.000 1.377 201 H HN 0.242 nan 8.280 nan 0.000 0.504 202 F N 0.258 119.998 119.950 -0.351 0.000 2.259 202 F HA -0.048 4.480 4.527 0.000 0.000 0.298 202 F C 2.546 178.138 175.800 -0.346 0.000 1.088 202 F CA 0.419 58.005 58.000 -0.690 0.000 1.358 202 F CB -0.590 37.992 39.000 -0.697 0.000 1.040 202 F HN 0.015 nan 8.300 nan 0.000 0.505 203 L N -0.429 120.822 121.223 0.048 0.000 2.093 203 L HA -0.193 4.147 4.340 0.000 0.000 0.208 203 L C 2.030 178.933 176.870 0.055 0.000 1.085 203 L CA 1.064 56.024 54.840 0.200 0.000 0.755 203 L CB -0.636 41.549 42.059 0.210 0.000 0.904 203 L HN 0.052 nan 8.230 nan 0.000 0.435 204 D N 0.459 120.816 120.400 -0.072 0.000 2.084 204 D HA -0.162 4.478 4.640 0.000 0.000 0.194 204 D C 2.255 178.415 176.300 -0.233 0.000 0.990 204 D CA 1.617 55.540 54.000 -0.127 0.000 0.826 204 D CB -0.120 40.620 40.800 -0.098 0.000 0.971 204 D HN 0.286 nan 8.370 nan 0.000 0.453 205 A N 1.037 123.640 122.820 -0.362 0.000 1.902 205 A HA -0.053 4.267 4.320 0.000 0.000 0.217 205 A C 2.302 179.672 177.584 -0.356 0.000 1.181 205 A CA 2.338 53.999 52.037 -0.626 0.000 0.623 205 A CB -0.722 17.547 19.000 -1.219 0.000 0.818 205 A HN 0.243 nan 8.150 nan 0.000 0.443 206 A N -0.574 122.176 122.820 -0.116 0.000 1.930 206 A HA 0.162 4.482 4.320 0.000 0.000 0.217 206 A C 2.387 179.654 177.584 -0.528 0.000 1.175 206 A CA 1.817 53.806 52.037 -0.080 0.000 0.627 206 A CB -1.291 17.828 19.000 0.199 0.000 0.815 206 A HN 0.710 nan 8.150 nan 0.000 0.443 207 G N -0.573 107.632 108.800 -0.992 0.000 2.408 207 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 207 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 207 G C 1.669 176.264 174.900 -0.509 0.000 1.150 207 G CA 1.094 45.404 45.100 -1.317 0.000 0.776 207 G HN 0.507 nan 8.290 nan 0.000 0.542 208 K N 0.495 120.720 120.400 -0.293 0.000 2.025 208 K HA 0.062 4.382 4.320 0.000 0.000 0.207 208 K C 2.823 179.393 176.600 -0.050 0.000 1.049 208 K CA 1.083 57.305 56.287 -0.107 0.000 0.933 208 K CB -0.242 32.254 32.500 -0.007 0.000 0.714 208 K HN 0.212 nan 8.250 nan 0.000 0.438 209 A N 0.917 123.719 122.820 -0.030 0.000 1.969 209 A HA -0.062 4.258 4.320 0.000 0.000 0.218 209 A C 1.866 179.416 177.584 -0.056 0.000 1.169 209 A CA 1.023 53.066 52.037 0.010 0.000 0.635 209 A CB -0.257 18.767 19.000 0.040 0.000 0.810 209 A HN 0.296 nan 8.150 nan 0.000 0.445 210 L N 0.626 121.780 121.223 -0.115 0.000 2.592 210 L HA 0.001 4.341 4.340 0.000 0.000 0.227 210 L C 2.252 179.091 176.870 -0.053 0.000 1.127 210 L CA 0.633 55.430 54.840 -0.070 0.000 0.884 210 L CB -0.030 42.010 42.059 -0.031 0.000 1.065 210 L HN 0.514 nan 8.230 nan 0.000 0.457 211 S N -2.127 113.529 115.700 -0.073 0.000 2.493 211 S HA -0.107 4.363 4.470 0.000 0.000 0.243 211 S C 1.502 176.091 174.600 -0.018 0.000 0.991 211 S CA 1.123 59.296 58.200 -0.045 0.000 0.957 211 S CB -0.111 63.059 63.200 -0.051 0.000 0.756 211 S HN 0.306 nan 8.310 nan 0.000 0.521 212 S N 0.679 116.369 115.700 -0.017 0.000 2.730 212 S HA 0.351 4.821 4.470 0.000 0.000 0.244 212 S C 0.245 174.843 174.600 -0.004 0.000 1.022 212 S CA -0.334 57.860 58.200 -0.010 0.000 1.014 212 S CB 0.619 63.809 63.200 -0.017 0.000 0.963 212 S HN 0.593 nan 8.310 nan 0.000 0.540 213 S N 1.546 117.248 115.700 0.004 0.000 2.548 213 S HA 0.533 5.003 4.470 0.000 0.000 0.277 213 S C 1.084 175.699 174.600 0.025 0.000 1.315 213 S CA -0.175 58.034 58.200 0.014 0.000 1.050 213 S CB 1.192 64.407 63.200 0.025 0.000 0.918 213 S HN 0.377 nan 8.310 nan 0.000 0.497 214 A N 4.939 127.773 122.820 0.023 0.000 2.178 214 A HA 0.201 4.521 4.320 0.000 0.000 0.211 214 A C 2.062 179.670 177.584 0.040 0.000 1.157 214 A CA 0.220 52.273 52.037 0.028 0.000 0.780 214 A CB -0.102 18.910 19.000 0.021 0.000 0.828 214 A HN 0.917 nan 8.150 nan 0.000 0.476 215 R N -1.054 119.475 120.500 0.049 0.000 2.087 215 R HA 0.143 4.483 4.340 0.000 0.000 0.216 215 R C -0.174 176.176 176.300 0.084 0.000 1.114 215 R CA 0.843 56.983 56.100 0.067 0.000 1.002 215 R CB 0.113 30.456 30.300 0.072 0.000 0.903 215 R HN 0.211 nan 8.270 nan 0.000 0.445 216 V N 2.534 122.504 119.914 0.093 0.000 2.217 216 V HA 0.174 4.294 4.120 0.000 0.000 0.264 216 V C 0.317 176.480 176.094 0.116 0.000 1.107 216 V CA -0.100 62.274 62.300 0.124 0.000 0.913 216 V CB 1.002 32.932 31.823 0.178 0.000 1.153 216 V HN 0.198 nan 8.190 nan 0.000 0.469 217 K N 0.696 121.150 120.400 0.090 0.000 2.211 217 K HA 0.098 4.418 4.320 0.000 0.000 0.201 217 K C 0.519 177.167 176.600 0.080 0.000 1.052 217 K CA 0.692 57.022 56.287 0.072 0.000 0.973 217 K CB 0.344 32.874 32.500 0.051 0.000 0.766 217 K HN 0.449 nan 8.250 nan 0.000 0.466 218 D N 0.082 120.530 120.400 0.080 0.000 3.018 218 D HA 0.059 4.700 4.640 0.000 0.000 0.331 218 D C 0.193 176.536 176.300 0.071 0.000 1.334 218 D CA -0.218 53.821 54.000 0.064 0.000 0.900 218 D CB 0.195 41.009 40.800 0.022 0.000 1.059 218 D HN -0.036 nan 8.370 nan 0.000 0.498 219 F N 2.011 121.963 119.950 0.003 0.000 2.063 219 F HA -0.291 4.236 4.527 0.000 0.000 0.298 219 F C 2.010 177.804 175.800 -0.010 0.000 1.105 219 F CA 1.761 59.766 58.000 0.008 0.000 1.215 219 F CB 0.444 39.451 39.000 0.013 0.000 0.972 219 F HN 0.037 nan 8.300 nan 0.000 0.483 220 E N -0.067 120.193 120.200 0.100 0.000 2.338 220 E HA -0.162 4.188 4.350 0.000 0.000 0.197 220 E C 1.553 178.068 176.600 -0.141 0.000 1.007 220 E CA 1.142 57.533 56.400 -0.014 0.000 0.849 220 E CB -0.431 29.308 29.700 0.066 0.000 0.774 220 E HN 0.584 nan 8.360 nan 0.000 0.506 221 D N 0.175 120.492 120.400 -0.138 0.000 2.355 221 D HA 0.032 4.672 4.640 0.000 0.000 0.218 221 D C 0.822 176.946 176.300 -0.294 0.000 1.004 221 D CA 0.127 54.012 54.000 -0.193 0.000 0.880 221 D CB 0.237 40.968 40.800 -0.114 0.000 0.911 221 D HN 0.140 nan 8.370 nan 0.000 0.528 222 L N 0.571 121.631 121.223 -0.273 0.000 2.467 222 L HA 0.069 4.409 4.340 0.000 0.000 0.270 222 L C -0.012 176.684 176.870 -0.290 0.000 1.205 222 L CA -0.321 54.378 54.840 -0.234 0.000 0.828 222 L CB 0.206 42.123 42.059 -0.236 0.000 1.101 222 L HN -0.087 nan 8.230 nan 0.000 0.479 223 Y N 1.235 121.470 120.300 -0.108 0.000 2.336 223 Y HA 0.158 4.708 4.550 0.000 0.000 0.335 223 Y C 0.030 175.912 175.900 -0.030 0.000 1.046 223 Y CA -0.129 57.920 58.100 -0.085 0.000 1.198 223 Y CB 0.706 39.082 38.460 -0.141 0.000 1.182 223 Y HN 0.279 nan 8.280 nan 0.000 0.502 224 F N 4.553 124.490 119.950 -0.022 0.000 2.468 224 F HA 0.107 4.634 4.527 0.000 0.000 0.356 224 F C 1.393 177.207 175.800 0.024 0.000 1.167 224 F CA -0.242 57.740 58.000 -0.030 0.000 1.135 224 F CB 0.550 39.477 39.000 -0.122 0.000 1.197 224 F HN 0.673 nan 8.300 nan 0.000 0.569 225 T N 2.190 116.697 114.554 -0.079 0.000 2.937 225 T HA 0.177 4.527 4.350 0.000 0.000 0.260 225 T C 0.463 175.184 174.700 0.035 0.000 1.051 225 T CA 0.789 62.906 62.100 0.028 0.000 1.141 225 T CB 0.046 68.965 68.868 0.086 0.000 0.879 225 T HN 0.397 nan 8.240 nan 0.000 0.459 226 V N -0.808 119.039 119.914 -0.113 0.000 3.258 226 V HA 0.563 4.683 4.120 0.000 0.000 0.299 226 V C -2.195 173.980 176.094 0.135 0.000 1.376 226 V CA -1.431 60.902 62.300 0.054 0.000 1.063 226 V CB 2.442 34.265 31.823 -0.001 0.000 1.103 226 V HN 0.606 nan 8.190 nan 0.000 0.451 227 W N 3.524 124.937 121.300 0.189 0.000 2.631 227 W HA 0.549 5.209 4.660 0.000 0.000 0.321 227 W C -0.865 175.772 176.519 0.197 0.000 1.004 227 W CA -0.418 57.094 57.345 0.277 0.000 1.291 227 W CB 1.722 31.571 29.460 0.648 0.000 1.300 227 W HN 0.712 nan 8.180 nan 0.000 0.422 228 E N 4.907 124.881 120.200 -0.378 0.000 2.231 228 E HA 0.495 4.846 4.350 0.000 0.000 0.277 228 E C -0.538 175.744 176.600 -0.530 0.000 0.999 228 E CA -0.627 55.595 56.400 -0.297 0.000 0.827 228 E CB 2.424 32.069 29.700 -0.091 0.000 1.101 228 E HN 0.328 nan 8.360 nan 0.000 0.393 229 I N 2.050 122.282 120.570 -0.564 0.000 2.468 229 I HA 0.558 4.728 4.170 0.000 0.000 0.285 229 I C 0.200 176.046 176.117 -0.452 0.000 1.039 229 I CA -0.409 60.541 61.300 -0.583 0.000 1.074 229 I CB 1.793 39.255 38.000 -0.897 0.000 1.228 229 I HN 0.661 nan 8.210 nan 0.000 0.436 230 G N 3.340 112.042 108.800 -0.164 0.000 2.494 230 G HA2 0.611 4.571 3.960 0.000 0.000 0.308 230 G HA3 0.611 4.571 3.960 0.000 0.000 0.308 230 G C -1.271 173.845 174.900 0.361 0.000 1.263 230 G CA -0.407 44.647 45.100 -0.076 0.000 0.840 230 G HN 0.436 nan 8.290 nan 0.000 0.479 231 T N -1.075 113.760 114.554 0.469 0.000 2.890 231 T HA 0.674 5.024 4.350 0.000 0.000 0.295 231 T C -0.671 174.370 174.700 0.567 0.000 0.993 231 T CA -0.563 61.850 62.100 0.521 0.000 0.979 231 T CB 2.109 71.325 68.868 0.581 0.000 0.967 231 T HN 0.460 nan 8.240 nan 0.000 0.441 232 E N 2.346 122.725 120.200 0.298 0.000 2.343 232 E HA 0.586 4.936 4.350 0.000 0.000 0.269 232 E C -0.650 176.012 176.600 0.102 0.000 1.047 232 E CA -0.691 55.811 56.400 0.171 0.000 0.874 232 E CB 0.982 30.611 29.700 -0.118 0.000 1.033 232 E HN 0.733 nan 8.360 nan 0.000 0.409 233 F N -0.924 118.969 119.950 -0.095 0.000 2.645 233 F HA 0.725 5.252 4.527 0.000 0.000 0.310 233 F C -0.082 175.630 175.800 -0.147 0.000 1.102 233 F CA -0.256 57.602 58.000 -0.236 0.000 0.952 233 F CB 1.215 39.856 39.000 -0.599 0.000 1.326 233 F HN 0.676 nan 8.300 nan 0.000 0.456 234 G N 1.353 110.067 108.800 -0.143 0.000 2.707 234 G HA2 0.466 4.426 3.960 0.000 0.000 0.686 234 G HA3 0.466 4.426 3.960 0.000 0.000 0.686 234 G C -0.968 173.780 174.900 -0.254 0.000 1.315 234 G CA -0.431 44.536 45.100 -0.222 0.000 0.832 234 G HN 2.332 nan 8.290 nan 0.000 0.573 235 S N -0.702 114.772 115.700 -0.376 0.000 2.638 235 S HA 0.842 5.312 4.470 0.000 0.000 0.274 235 S C -2.293 171.956 174.600 -0.584 0.000 1.157 235 S CA -0.522 57.208 58.200 -0.783 0.000 0.826 235 S CB 2.461 65.324 63.200 -0.562 0.000 1.139 235 S HN 0.497 nan 8.310 nan 0.000 0.474 236 P HA 0.072 nan 4.420 nan 0.000 0.228 236 P C 0.383 177.551 177.300 -0.220 0.000 1.151 236 P CA 0.983 63.876 63.100 -0.345 0.000 0.770 236 P CB -0.041 31.487 31.700 -0.286 0.000 0.786 237 E N -1.915 118.161 120.200 -0.208 0.000 2.447 237 E HA 0.031 4.381 4.350 0.000 0.000 0.195 237 E C 0.321 176.874 176.600 -0.079 0.000 1.028 237 E CA 0.321 56.654 56.400 -0.112 0.000 0.876 237 E CB -0.708 28.945 29.700 -0.079 0.000 0.885 237 E HN 0.075 nan 8.360 nan 0.000 0.500 238 T N 1.993 116.489 114.554 -0.097 0.000 2.817 238 T HA 0.056 4.406 4.350 0.000 0.000 0.295 238 T C 0.876 175.573 174.700 -0.005 0.000 0.958 238 T CA 0.147 62.227 62.100 -0.033 0.000 1.157 238 T CB 0.589 69.443 68.868 -0.023 0.000 0.898 238 T HN -0.038 nan 8.240 nan 0.000 0.536 239 K N 1.360 121.774 120.400 0.024 0.000 2.391 239 K HA 0.204 4.524 4.320 0.000 0.000 0.197 239 K C 0.734 177.374 176.600 0.067 0.000 1.087 239 K CA 0.098 56.406 56.287 0.035 0.000 1.012 239 K CB 0.948 33.461 32.500 0.023 0.000 0.925 239 K HN 0.486 nan 8.250 nan 0.000 0.547 240 S N 0.209 115.959 115.700 0.083 0.000 2.575 240 S HA 0.687 5.157 4.470 0.000 0.000 0.278 240 S C -1.858 172.824 174.600 0.138 0.000 1.139 240 S CA -0.572 57.689 58.200 0.101 0.000 0.954 240 S CB 1.532 64.777 63.200 0.075 0.000 1.054 240 S HN 0.157 nan 8.310 nan 0.000 0.483 241 A N 4.355 127.276 122.820 0.167 0.000 2.357 241 A HA 0.727 5.047 4.320 0.000 0.000 0.295 241 A C -0.955 176.740 177.584 0.186 0.000 1.121 241 A CA -0.582 51.590 52.037 0.224 0.000 0.742 241 A CB 1.214 20.412 19.000 0.330 0.000 1.181 241 A HN 0.768 nan 8.150 nan 0.000 0.454 242 Q N 1.620 121.549 119.800 0.215 0.000 2.320 242 Q HA 0.668 5.008 4.340 0.000 0.000 0.268 242 Q C -1.279 174.873 176.000 0.254 0.000 1.023 242 Q CA -0.382 55.498 55.803 0.129 0.000 0.744 242 Q CB 1.935 30.725 28.738 0.087 0.000 1.246 242 Q HN 0.857 nan 8.270 nan 0.000 0.462 243 F N -0.885 119.007 119.950 -0.096 0.000 2.900 243 F HA 0.868 5.395 4.527 0.000 0.000 0.321 243 F C -0.934 174.659 175.800 -0.345 0.000 1.160 243 F CA -0.720 57.195 58.000 -0.142 0.000 0.890 243 F CB 0.726 39.709 39.000 -0.028 0.000 1.334 243 F HN 0.503 nan 8.300 nan 0.000 0.459 244 G N -0.637 107.757 108.800 -0.676 0.000 2.495 244 G HA2 0.568 4.528 3.960 0.000 0.000 0.294 244 G HA3 0.568 4.528 3.960 0.000 0.000 0.294 244 G C -2.438 172.186 174.900 -0.460 0.000 1.397 244 G CA -0.432 44.204 45.100 -0.774 0.000 0.790 244 G HN 1.429 nan 8.290 nan 0.000 0.486 245 W N -0.945 120.239 121.300 -0.193 0.000 3.025 245 W HA 0.826 5.486 4.660 0.000 0.000 0.343 245 W C -1.585 174.803 176.519 -0.218 0.000 1.246 245 W CA -1.208 56.006 57.345 -0.217 0.000 1.178 245 W CB 1.904 31.148 29.460 -0.361 0.000 1.463 245 W HN 0.752 nan 8.180 nan 0.000 0.578 246 K N 1.263 121.729 120.400 0.111 0.000 2.513 246 K HA 0.554 4.875 4.320 0.000 0.000 0.251 246 K C -2.286 174.285 176.600 -0.049 0.000 0.939 246 K CA -0.447 55.893 56.287 0.087 0.000 0.793 246 K CB 1.998 34.551 32.500 0.088 0.000 1.241 246 K HN 0.318 nan 8.250 nan 0.000 0.431 247 F N 2.041 122.242 119.950 0.418 0.000 2.520 247 F HA 0.507 5.034 4.527 0.000 0.000 0.322 247 F C 0.142 176.251 175.800 0.514 0.000 1.103 247 F CA -0.550 57.702 58.000 0.420 0.000 0.926 247 F CB 2.084 41.323 39.000 0.399 0.000 1.154 247 F HN 0.498 nan 8.300 nan 0.000 0.453 248 E N 0.411 121.048 120.200 0.728 0.000 2.456 248 E HA 0.329 4.679 4.350 0.000 0.000 0.276 248 E C -0.986 175.915 176.600 0.501 0.000 0.981 248 E CA -1.124 55.676 56.400 0.668 0.000 0.814 248 E CB 1.554 31.494 29.700 0.399 0.000 1.382 248 E HN 0.497 nan 8.360 nan 0.000 0.459 249 N N 0.729 119.644 118.700 0.359 0.000 2.714 249 N HA -0.242 4.499 4.740 0.000 0.000 0.252 249 N C -0.968 174.554 175.510 0.021 0.000 1.014 249 N CA 0.834 53.971 53.050 0.145 0.000 0.735 249 N CB -1.360 37.216 38.487 0.148 0.000 0.924 249 N HN 0.344 nan 8.380 nan 0.000 0.540 250 F N 1.466 121.157 119.950 -0.432 0.000 2.396 250 F HA 0.497 5.025 4.527 0.000 0.000 0.343 250 F C 0.597 176.130 175.800 -0.445 0.000 1.104 250 F CA -0.386 57.311 58.000 -0.506 0.000 1.161 250 F CB 0.993 39.461 39.000 -0.886 0.000 1.146 250 F HN 0.159 nan 8.300 nan 0.000 0.522 251 S N 6.754 121.760 115.700 -1.157 0.000 2.535 251 S HA 0.759 5.230 4.470 0.000 0.000 0.272 251 S C -1.215 172.743 174.600 -1.070 0.000 1.149 251 S CA -0.839 56.778 58.200 -0.971 0.000 0.888 251 S CB 1.147 64.050 63.200 -0.496 0.000 1.110 251 S HN 0.868 nan 8.310 nan 0.000 0.463 252 I N -0.337 119.709 120.570 -0.874 0.000 2.647 252 I HA 0.868 5.038 4.170 0.000 0.000 0.295 252 I C -1.467 174.330 176.117 -0.533 0.000 1.078 252 I CA -0.556 60.280 61.300 -0.773 0.000 1.048 252 I CB 2.211 39.751 38.000 -0.768 0.000 1.239 252 I HN 0.617 nan 8.210 nan 0.000 0.421 253 D N 5.103 125.201 120.400 -0.503 0.000 2.476 253 D HA 0.405 5.045 4.640 0.000 0.000 0.251 253 D C -1.717 174.457 176.300 -0.210 0.000 1.291 253 D CA -0.264 53.556 54.000 -0.301 0.000 0.939 253 D CB 1.754 42.396 40.800 -0.264 0.000 1.221 253 D HN 0.677 nan 8.370 nan 0.000 0.567 254 L N 3.181 124.383 121.223 -0.035 0.000 2.264 254 L HA 0.505 4.845 4.340 0.000 0.000 0.289 254 L C -0.550 176.322 176.870 0.003 0.000 1.044 254 L CA 0.014 54.921 54.840 0.111 0.000 0.807 254 L CB 1.057 43.256 42.059 0.233 0.000 1.192 254 L HN 0.307 nan 8.230 nan 0.000 0.425 255 E N 4.844 125.018 120.200 -0.043 0.000 2.092 255 E HA 0.387 4.737 4.350 0.000 0.000 0.271 255 E C -1.176 175.377 176.600 -0.078 0.000 0.919 255 E CA -0.662 55.690 56.400 -0.080 0.000 0.760 255 E CB 2.024 31.643 29.700 -0.135 0.000 1.106 255 E HN 0.413 nan 8.360 nan 0.000 0.408 256 V N 3.981 123.875 119.914 -0.032 0.000 2.435 256 V HA 0.258 4.378 4.120 0.000 0.000 0.290 256 V C 0.283 176.394 176.094 0.028 0.000 1.030 256 V CA -0.785 61.505 62.300 -0.016 0.000 0.881 256 V CB 1.387 33.216 31.823 0.010 0.000 0.983 256 V HN 0.596 nan 8.190 nan 0.000 0.445 257 R N 4.166 124.669 120.500 0.005 0.000 2.351 257 R HA 0.363 4.703 4.340 0.000 0.000 0.318 257 R C -0.277 176.049 176.300 0.043 0.000 1.055 257 R CA 0.005 56.144 56.100 0.065 0.000 0.968 257 R CB 0.616 30.915 30.300 -0.001 0.000 0.974 257 R HN 0.712 nan 8.270 nan 0.000 0.439 258 E N 0.160 120.361 120.200 0.000 0.000 2.393 258 E HA 0.084 4.434 4.350 0.000 0.000 0.265 258 E C 0.411 176.730 176.600 -0.468 0.000 0.941 258 E CA -0.732 55.479 56.400 -0.316 0.000 0.801 258 E CB 1.241 30.603 29.700 -0.563 0.000 1.313 258 E HN 0.692 nan 8.360 nan 0.000 0.435 259 H N -0.288 118.558 119.070 -0.373 0.000 2.489 259 H HA -0.145 4.412 4.556 0.000 0.000 0.295 259 H C 1.356 176.542 175.328 -0.237 0.000 1.082 259 H CA 2.266 58.178 56.048 -0.227 0.000 1.295 259 H CB -0.354 29.344 29.762 -0.107 0.000 1.380 259 H HN 0.570 nan 8.280 nan 0.000 0.548 260 H N -1.890 116.648 119.070 -0.887 0.000 2.539 260 H HA 0.265 4.821 4.556 0.000 0.000 0.267 260 H C -0.350 174.742 175.328 -0.393 0.000 0.982 260 H CA -0.342 55.324 56.048 -0.638 0.000 1.146 260 H CB -0.600 28.765 29.762 -0.663 0.000 1.382 260 H HN 0.564 nan 8.280 nan 0.000 0.577 261 H N -0.516 118.423 119.070 -0.218 0.000 2.479 261 H HA 0.678 5.234 4.556 0.000 0.000 0.335 261 H C 0.377 175.663 175.328 -0.070 0.000 1.142 261 H CA 0.142 56.124 56.048 -0.108 0.000 1.234 261 H CB 1.050 30.730 29.762 -0.137 0.000 1.503 261 H HN 0.605 nan 8.280 nan 0.000 0.510 262 H N 0.000 119.125 119.070 0.091 0.000 2.539 262 H HA 0.000 4.556 4.556 0.000 0.000 0.296 262 H CA 0.000 56.071 56.048 0.038 0.000 1.023 262 H CB 0.000 nan 29.762 nan 0.000 1.292 262 H HN 0.000 nan 8.280 nan 0.000 0.496