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 3e6j_1_A DATA FIRST_RESID 20 DATA SEQUENCE AAcPSQcScS GTTVDcRSKR HASVPAGIPT NAQILYLHDN QITKLEPGVF DATA SEQUENCE DSLINLKELY LGSNQLGALP VGVFDSLTQL TVLDLGTNQL TVLPSAVFDR DATA SEQUENCE LVHLKELFMC CNKLTELPRG IERLTHLTHL ALDQNQLKSI PHGAFDRLSS DATA SEQUENCE LTHAYLFGNP WDcEcRDIMY LRNWVADHTS IAMRWDGKAV NDPDSAKcAG DATA SEQUENCE TNTPVRAVTE ASTSPSKcP 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.598 177.584 0.023 0.000 1.274 20 A CA 0.000 52.050 52.037 0.021 0.000 0.836 20 A CB 0.000 19.015 19.000 0.025 0.000 0.831 21 A N 0.427 123.260 122.820 0.022 0.000 2.561 21 A HA 0.482 4.725 4.320 -0.128 0.000 0.234 21 A C 0.354 177.956 177.584 0.029 0.000 1.055 21 A CA 0.833 52.884 52.037 0.023 0.000 0.756 21 A CB -0.243 18.770 19.000 0.022 0.000 0.986 21 A HN 2.334 nan 8.150 nan 0.000 0.505 22 c N 4.031 122.650 118.600 0.031 0.000 3.046 22 c HA 0.607 5.100 4.570 -0.128 0.000 0.388 22 c C -2.746 171.370 174.090 0.044 0.000 1.041 22 c CA -1.153 55.200 56.329 0.039 0.000 1.241 22 c CB 1.043 43.578 42.510 0.041 0.000 1.638 22 c HN 0.903 nan 8.230 nan 0.000 0.539 23 P HA 0.285 nan 4.420 nan 0.000 0.272 23 P C -0.530 176.819 177.300 0.081 0.000 1.240 23 P CA -0.023 63.114 63.100 0.062 0.000 0.791 23 P CB 0.528 32.265 31.700 0.061 0.000 0.978 24 S N 0.365 116.116 115.700 0.085 0.000 2.568 24 S HA 0.058 4.451 4.470 -0.128 0.000 0.282 24 S C 0.177 174.858 174.600 0.134 0.000 1.338 24 S CA -0.321 57.928 58.200 0.081 0.000 1.045 24 S CB 0.023 63.256 63.200 0.055 0.000 0.873 24 S HN 0.410 nan 8.310 nan 0.000 0.516 25 Q N -1.234 118.616 119.800 0.083 0.000 2.494 25 Q HA -0.152 4.111 4.340 -0.128 0.000 0.266 25 Q C -0.648 175.479 176.000 0.213 0.000 1.053 25 Q CA 1.206 57.053 55.803 0.074 0.000 1.029 25 Q CB -2.585 26.090 28.738 -0.104 0.000 1.423 25 Q HN 0.813 nan 8.270 nan 0.000 0.516 26 c N -1.246 117.446 118.600 0.152 0.000 2.889 26 c HA 0.839 5.332 4.570 -0.128 0.000 0.307 26 c C 0.276 174.413 174.090 0.078 0.000 1.251 26 c CA -0.768 55.637 56.329 0.127 0.000 1.593 26 c CB 2.606 45.179 42.510 0.106 0.000 2.104 26 c HN 0.304 nan 8.230 nan 0.000 0.476 27 S N 0.395 116.137 115.700 0.070 0.000 2.478 27 S HA 0.672 5.065 4.470 -0.128 0.000 0.312 27 S C -0.850 173.789 174.600 0.065 0.000 1.094 27 S CA -0.372 57.861 58.200 0.054 0.000 1.081 27 S CB 0.876 64.099 63.200 0.038 0.000 1.007 27 S HN 0.808 nan 8.310 nan 0.000 0.475 28 c N 2.109 120.741 118.600 0.054 0.000 2.563 28 c HA 0.912 5.405 4.570 -0.128 0.000 0.314 28 c C 0.177 174.294 174.090 0.046 0.000 1.199 28 c CA -0.722 55.641 56.329 0.056 0.000 1.564 28 c CB 1.393 43.932 42.510 0.048 0.000 2.173 28 c HN 0.782 nan 8.230 nan 0.000 0.485 29 S N 1.140 116.869 115.700 0.049 0.000 2.603 29 S HA 0.636 5.029 4.470 -0.128 0.000 0.274 29 S C 0.141 174.764 174.600 0.038 0.000 1.168 29 S CA 1.042 59.266 58.200 0.040 0.000 0.963 29 S CB 0.809 64.034 63.200 0.041 0.000 1.078 29 S HN 2.335 nan 8.310 nan 0.000 0.477 30 G N 3.709 112.526 108.800 0.028 0.000 2.596 30 G HA2 -0.326 3.557 3.960 -0.128 0.000 0.304 30 G HA3 -0.326 3.557 3.960 -0.128 0.000 0.304 30 G C 0.701 175.615 174.900 0.022 0.000 1.189 30 G CA 1.242 46.356 45.100 0.023 0.000 0.986 30 G HN 1.972 nan 8.290 nan 0.000 0.548 31 T N -2.140 112.426 114.554 0.019 0.000 3.214 31 T HA 0.547 4.821 4.350 -0.128 0.000 0.264 31 T C 0.432 175.139 174.700 0.012 0.000 1.012 31 T CA 1.016 63.123 62.100 0.012 0.000 0.901 31 T CB 0.353 69.222 68.868 0.001 0.000 1.070 31 T HN 0.696 nan 8.240 nan 0.000 0.561 32 T N 2.170 116.744 114.554 0.033 0.000 2.767 32 T HA 0.559 4.832 4.350 -0.128 0.000 0.284 32 T C -0.473 174.271 174.700 0.075 0.000 0.973 32 T CA -0.447 61.685 62.100 0.054 0.000 0.996 32 T CB 1.632 70.565 68.868 0.108 0.000 0.927 32 T HN 0.125 nan 8.240 nan 0.000 0.456 33 V N 3.902 123.859 119.914 0.071 0.000 2.326 33 V HA 0.350 4.393 4.120 -0.128 0.000 0.281 33 V C -0.398 175.796 176.094 0.167 0.000 1.015 33 V CA -0.814 61.538 62.300 0.088 0.000 0.823 33 V CB 1.415 33.267 31.823 0.049 0.000 1.009 33 V HN 0.799 nan 8.190 nan 0.000 0.436 34 D N 3.746 124.261 120.400 0.192 0.000 2.472 34 D HA 0.328 4.891 4.640 -0.128 0.000 0.234 34 D C 0.177 176.559 176.300 0.138 0.000 1.088 34 D CA -0.249 53.905 54.000 0.256 0.000 0.882 34 D CB 1.278 42.186 40.800 0.180 0.000 1.037 34 D HN 0.530 nan 8.370 nan 0.000 0.520 35 c N 4.560 123.238 118.600 0.131 0.000 2.881 35 c HA 0.211 4.704 4.570 -0.128 0.000 0.290 35 c C 0.962 175.099 174.090 0.080 0.000 1.362 35 c CA -0.655 55.732 56.329 0.097 0.000 1.757 35 c CB -1.586 40.880 42.510 -0.073 0.000 2.265 35 c HN 0.512 nan 8.230 nan 0.000 0.600 36 R N 0.812 121.288 120.500 -0.041 0.000 2.590 36 R HA 0.279 4.542 4.340 -0.128 0.000 0.274 36 R C 0.269 176.481 176.300 -0.146 0.000 1.061 36 R CA 0.673 56.610 56.100 -0.273 0.000 1.081 36 R CB 0.042 29.934 30.300 -0.681 0.000 0.984 36 R HN 0.200 nan 8.270 nan 0.000 0.448 37 S N 1.711 117.332 115.700 -0.131 0.000 3.749 37 S HA -0.077 4.316 4.470 -0.128 0.000 0.348 37 S C -0.325 174.250 174.600 -0.043 0.000 1.045 37 S CA 1.131 59.282 58.200 -0.081 0.000 1.051 37 S CB -0.773 62.365 63.200 -0.103 0.000 0.898 37 S HN 0.798 nan 8.310 nan 0.000 0.472 38 K N 0.275 120.666 120.400 -0.014 0.000 2.619 38 K HA 0.209 4.452 4.320 -0.128 0.000 0.201 38 K C 0.415 176.870 176.600 -0.240 0.000 1.090 38 K CA -0.448 55.779 56.287 -0.100 0.000 1.063 38 K CB 0.611 33.069 32.500 -0.071 0.000 0.810 38 K HN 0.360 nan 8.250 nan 0.000 0.506 39 R N 0.501 120.931 120.500 -0.117 0.000 3.770 39 R HA -0.143 4.120 4.340 -0.128 0.000 0.305 39 R C -0.399 175.833 176.300 -0.114 0.000 1.184 39 R CA 0.514 56.556 56.100 -0.097 0.000 0.823 39 R CB -2.898 27.341 30.300 -0.102 0.000 1.285 39 R HN 0.413 nan 8.270 nan 0.000 0.499 40 H N 0.137 119.212 119.070 0.009 0.000 2.929 40 H HA 0.223 4.702 4.556 -0.128 0.000 0.317 40 H C 1.378 176.718 175.328 0.020 0.000 1.031 40 H CA 0.869 56.928 56.048 0.018 0.000 1.466 40 H CB 0.933 30.714 29.762 0.030 0.000 1.482 40 H HN 0.373 nan 8.280 nan 0.000 0.561 41 A N 3.283 126.174 122.820 0.118 0.000 2.238 41 A HA 0.103 4.346 4.320 -0.128 0.000 0.210 41 A C 0.716 178.346 177.584 0.076 0.000 1.179 41 A CA 0.533 52.614 52.037 0.074 0.000 0.827 41 A CB 0.279 19.303 19.000 0.040 0.000 0.856 41 A HN 0.626 nan 8.150 nan 0.000 0.488 42 S N -2.112 113.651 115.700 0.105 0.000 2.596 42 S HA 0.533 4.926 4.470 -0.128 0.000 0.270 42 S C -0.773 173.866 174.600 0.064 0.000 1.155 42 S CA -0.642 57.598 58.200 0.066 0.000 0.827 42 S CB 0.996 64.221 63.200 0.042 0.000 1.130 42 S HN 0.277 nan 8.310 nan 0.000 0.467 43 V N 2.915 122.841 119.914 0.020 0.000 2.585 43 V HA 0.275 4.318 4.120 -0.128 0.000 0.296 43 V C -1.959 174.128 176.094 -0.012 0.000 1.035 43 V CA -0.829 61.470 62.300 -0.002 0.000 1.084 43 V CB -0.136 31.677 31.823 -0.016 0.000 0.953 43 V HN 0.790 nan 8.190 nan 0.000 0.483 44 P HA 0.215 nan 4.420 nan 0.000 0.267 44 P C -0.283 177.021 177.300 0.008 0.000 1.200 44 P CA -0.016 63.079 63.100 -0.008 0.000 0.772 44 P CB 0.455 32.122 31.700 -0.056 0.000 0.855 45 A N 2.170 125.002 122.820 0.020 0.000 2.351 45 A HA 0.505 4.748 4.320 -0.128 0.000 0.257 45 A C 1.243 178.840 177.584 0.021 0.000 1.087 45 A CA 0.244 52.289 52.037 0.014 0.000 0.798 45 A CB -0.865 18.143 19.000 0.014 0.000 1.033 45 A HN 0.885 nan 8.150 nan 0.000 0.488 46 G N 0.568 109.379 108.800 0.018 0.000 2.246 46 G HA2 -0.197 3.686 3.960 -0.128 0.000 0.273 46 G HA3 -0.197 3.686 3.960 -0.128 0.000 0.273 46 G C 0.011 174.930 174.900 0.031 0.000 1.055 46 G CA 0.271 45.385 45.100 0.023 0.000 0.851 46 G HN 0.806 nan 8.290 nan 0.000 0.500 47 I N 1.192 121.786 120.570 0.040 0.000 2.587 47 I HA 0.107 4.200 4.170 -0.128 0.000 0.284 47 I C -1.335 174.808 176.117 0.045 0.000 1.134 47 I CA -1.561 59.769 61.300 0.050 0.000 1.410 47 I CB 0.586 38.634 38.000 0.081 0.000 1.392 47 I HN -0.033 nan 8.210 nan 0.000 0.545 48 P HA -0.050 nan 4.420 nan 0.000 0.261 48 P C 0.915 178.234 177.300 0.030 0.000 1.183 48 P CA 0.148 63.266 63.100 0.030 0.000 0.761 48 P CB 0.391 32.108 31.700 0.027 0.000 0.785 49 T N -1.168 113.403 114.554 0.028 0.000 3.051 49 T HA -0.136 4.137 4.350 -0.128 0.000 0.269 49 T C 1.096 175.808 174.700 0.020 0.000 1.127 49 T CA 0.817 62.934 62.100 0.028 0.000 1.107 49 T CB -0.667 68.216 68.868 0.025 0.000 0.898 49 T HN 0.416 nan 8.240 nan 0.000 0.517 50 N N 1.838 120.547 118.700 0.016 0.000 2.383 50 N HA 0.222 4.886 4.740 -0.128 0.000 0.192 50 N C 0.427 175.939 175.510 0.003 0.000 1.141 50 N CA 0.074 53.129 53.050 0.009 0.000 0.851 50 N CB -0.319 38.173 38.487 0.009 0.000 0.976 50 N HN 0.559 nan 8.380 nan 0.000 0.465 51 A N 0.572 123.394 122.820 0.004 0.000 2.511 51 A HA 0.113 4.356 4.320 -0.128 0.000 0.242 51 A C 0.862 178.428 177.584 -0.029 0.000 1.069 51 A CA -0.077 51.955 52.037 -0.009 0.000 0.763 51 A CB 0.336 19.332 19.000 -0.007 0.000 1.001 51 A HN 0.434 nan 8.150 nan 0.000 0.498 52 Q N 0.922 120.698 119.800 -0.040 0.000 2.431 52 Q HA 0.332 4.595 4.340 -0.128 0.000 0.244 52 Q C -0.559 175.384 176.000 -0.096 0.000 0.880 52 Q CA 0.538 56.306 55.803 -0.059 0.000 0.954 52 Q CB 0.606 29.320 28.738 -0.042 0.000 1.105 52 Q HN 0.792 nan 8.270 nan 0.000 0.558 53 I N 1.603 122.110 120.570 -0.105 0.000 2.447 53 I HA 0.294 4.387 4.170 -0.128 0.000 0.287 53 I C -1.480 174.499 176.117 -0.229 0.000 1.023 53 I CA -0.951 60.234 61.300 -0.192 0.000 1.083 53 I CB 2.170 40.056 38.000 -0.190 0.000 1.245 53 I HN -0.037 nan 8.210 nan 0.000 0.434 54 L N 8.047 129.107 121.223 -0.271 0.000 2.372 54 L HA 0.485 4.748 4.340 -0.128 0.000 0.273 54 L C -1.571 175.244 176.870 -0.091 0.000 0.989 54 L CA -0.284 54.459 54.840 -0.161 0.000 0.841 54 L CB 0.773 42.753 42.059 -0.133 0.000 1.225 54 L HN 0.276 nan 8.230 nan 0.000 0.414 55 Y N 6.002 126.413 120.300 0.184 0.000 2.404 55 Y HA 0.424 4.897 4.550 -0.129 0.000 0.344 55 Y C 0.628 176.621 175.900 0.155 0.000 0.970 55 Y CA -0.428 57.833 58.100 0.269 0.000 1.180 55 Y CB 1.115 39.702 38.460 0.212 0.000 1.138 55 Y HN 0.516 nan 8.280 nan 0.000 0.510 56 L N 3.681 125.101 121.223 0.329 0.000 2.959 56 L HA 0.132 4.395 4.340 -0.128 0.000 0.259 56 L C 0.595 177.582 176.870 0.195 0.000 1.185 56 L CA -0.299 54.649 54.840 0.180 0.000 0.998 56 L CB -0.062 42.089 42.059 0.153 0.000 1.337 56 L HN 0.676 nan 8.230 nan 0.000 0.555 57 H N -1.249 117.924 119.070 0.172 0.000 2.607 57 H HA 0.101 4.582 4.556 -0.126 0.000 0.367 57 H C -0.199 175.182 175.328 0.089 0.000 1.181 57 H CA -0.156 55.968 56.048 0.127 0.000 1.402 57 H CB 0.767 30.601 29.762 0.120 0.000 1.474 57 H HN 0.066 nan 8.280 nan 0.000 0.596 58 D N 0.498 120.967 120.400 0.114 0.000 2.746 58 D HA -0.174 4.389 4.640 -0.128 0.000 0.241 58 D C -0.806 175.506 176.300 0.020 0.000 1.140 58 D CA 0.703 54.724 54.000 0.036 0.000 0.707 58 D CB -0.948 39.840 40.800 -0.020 0.000 1.034 58 D HN 0.694 nan 8.370 nan 0.000 0.423 59 N N -0.109 118.631 118.700 0.065 0.000 3.369 59 N HA 0.419 5.082 4.740 -0.128 0.000 0.362 59 N C 0.007 175.560 175.510 0.072 0.000 1.523 59 N CA -0.438 52.661 53.050 0.083 0.000 0.684 59 N CB 0.458 39.036 38.487 0.151 0.000 1.796 59 N HN 0.166 nan 8.380 nan 0.000 0.641 60 Q N 0.573 120.420 119.800 0.078 0.000 2.158 60 Q HA 0.452 4.715 4.340 -0.128 0.000 0.306 60 Q C -0.632 175.407 176.000 0.065 0.000 0.878 60 Q CA -0.108 55.730 55.803 0.059 0.000 1.136 60 Q CB 0.554 29.315 28.738 0.038 0.000 1.253 60 Q HN 0.418 nan 8.270 nan 0.000 0.441 61 I N 1.698 122.318 120.570 0.083 0.000 2.517 61 I HA -0.025 4.069 4.170 -0.128 0.000 0.285 61 I C 1.400 177.552 176.117 0.058 0.000 1.106 61 I CA 0.435 61.781 61.300 0.077 0.000 1.402 61 I CB 1.043 39.100 38.000 0.095 0.000 1.399 61 I HN 0.270 nan 8.210 nan 0.000 0.535 62 T N 2.236 116.815 114.554 0.041 0.000 3.044 62 T HA 0.179 4.453 4.350 -0.128 0.000 0.250 62 T C 0.297 175.008 174.700 0.019 0.000 1.081 62 T CA -0.127 61.990 62.100 0.029 0.000 1.040 62 T CB 0.063 68.942 68.868 0.020 0.000 0.962 62 T HN 0.710 nan 8.240 nan 0.000 0.506 63 K N 0.294 120.703 120.400 0.015 0.000 2.607 63 K HA 0.588 4.831 4.320 -0.128 0.000 0.287 63 K C -2.038 174.550 176.600 -0.019 0.000 0.996 63 K CA -1.156 55.128 56.287 -0.004 0.000 0.876 63 K CB 0.883 33.371 32.500 -0.019 0.000 1.496 63 K HN 0.040 nan 8.250 nan 0.000 0.415 64 L N 1.875 123.069 121.223 -0.048 0.000 2.313 64 L HA 0.383 4.646 4.340 -0.128 0.000 0.283 64 L C -0.278 176.507 176.870 -0.141 0.000 1.013 64 L CA -1.103 53.670 54.840 -0.112 0.000 0.816 64 L CB 1.713 43.700 42.059 -0.119 0.000 1.236 64 L HN 0.592 nan 8.230 nan 0.000 0.419 65 E N 3.549 123.647 120.200 -0.170 0.000 2.338 65 E HA 0.210 4.483 4.350 -0.128 0.000 0.272 65 E C -2.255 174.235 176.600 -0.182 0.000 1.029 65 E CA -1.953 54.357 56.400 -0.150 0.000 0.872 65 E CB 0.414 30.036 29.700 -0.130 0.000 1.015 65 E HN 0.242 nan 8.360 nan 0.000 0.417 66 P HA -0.028 nan 4.420 nan 0.000 0.261 66 P C 0.730 177.944 177.300 -0.143 0.000 1.173 66 P CA 1.012 64.027 63.100 -0.142 0.000 0.760 66 P CB 0.355 31.993 31.700 -0.104 0.000 0.783 67 G N 1.857 110.566 108.800 -0.153 0.000 2.159 67 G HA2 -0.313 3.570 3.960 -0.128 0.000 0.256 67 G HA3 -0.313 3.570 3.960 -0.128 0.000 0.256 67 G C 0.957 175.763 174.900 -0.157 0.000 0.977 67 G CA 0.123 45.152 45.100 -0.119 0.000 0.652 67 G HN 0.535 nan 8.290 nan 0.000 0.531 68 V N -0.488 119.246 119.914 -0.300 0.000 2.469 68 V HA -0.004 4.039 4.120 -0.128 0.000 0.251 68 V C 2.049 177.932 176.094 -0.350 0.000 1.064 68 V CA 2.750 64.797 62.300 -0.422 0.000 1.066 68 V CB -0.400 31.010 31.823 -0.687 0.000 0.667 68 V HN 0.434 nan 8.190 nan 0.000 0.461 69 F N -0.151 119.802 119.950 0.006 0.000 2.664 69 F HA 0.314 4.765 4.527 -0.127 0.000 0.303 69 F C 1.661 177.475 175.800 0.024 0.000 1.092 69 F CA -0.461 57.558 58.000 0.031 0.000 1.305 69 F CB -0.449 38.602 39.000 0.085 0.000 1.054 69 F HN 0.193 nan 8.300 nan 0.000 0.565 70 D N -0.055 120.415 120.400 0.117 0.000 2.218 70 D HA -0.145 4.418 4.640 -0.128 0.000 0.204 70 D C 2.280 178.624 176.300 0.074 0.000 0.976 70 D CA 1.624 55.672 54.000 0.080 0.000 0.853 70 D CB -0.184 40.631 40.800 0.025 0.000 0.939 70 D HN 0.286 nan 8.370 nan 0.000 0.481 71 S N -0.449 115.296 115.700 0.076 0.000 2.528 71 S HA 0.035 4.428 4.470 -0.128 0.000 0.219 71 S C 1.306 175.943 174.600 0.063 0.000 0.985 71 S CA -0.153 58.082 58.200 0.057 0.000 0.914 71 S CB -0.261 62.966 63.200 0.045 0.000 0.776 71 S HN 0.166 nan 8.310 nan 0.000 0.526 72 L N 3.552 124.830 121.223 0.091 0.000 2.727 72 L HA 0.275 4.538 4.340 -0.128 0.000 0.237 72 L C 1.556 178.449 176.870 0.039 0.000 1.370 72 L CA -0.391 54.488 54.840 0.065 0.000 1.248 72 L CB -0.250 41.858 42.059 0.081 0.000 1.556 72 L HN 0.355 nan 8.230 nan 0.000 0.420 73 I N -1.832 118.758 120.570 0.034 0.000 2.830 73 I HA -0.105 3.988 4.170 -0.128 0.000 0.263 73 I C 1.160 177.284 176.117 0.012 0.000 1.230 73 I CA 1.252 62.569 61.300 0.028 0.000 1.480 73 I CB -0.548 37.469 38.000 0.028 0.000 1.095 73 I HN 0.360 nan 8.210 nan 0.000 0.455 74 N N 1.172 119.873 118.700 0.001 0.000 2.270 74 N HA 0.149 4.813 4.740 -0.128 0.000 0.198 74 N C 0.427 175.916 175.510 -0.035 0.000 1.117 74 N CA -0.149 52.893 53.050 -0.014 0.000 0.845 74 N CB 0.199 38.679 38.487 -0.013 0.000 0.980 74 N HN 0.281 nan 8.380 nan 0.000 0.486 75 L N 1.250 122.448 121.223 -0.043 0.000 2.455 75 L HA 0.018 4.281 4.340 -0.128 0.000 0.272 75 L C 1.168 177.977 176.870 -0.101 0.000 1.174 75 L CA 0.778 55.568 54.840 -0.084 0.000 0.869 75 L CB 0.655 42.644 42.059 -0.116 0.000 1.130 75 L HN -0.040 nan 8.230 nan 0.000 0.474 76 K N 2.539 122.866 120.400 -0.122 0.000 2.387 76 K HA 0.250 4.493 4.320 -0.128 0.000 0.197 76 K C -0.443 176.049 176.600 -0.181 0.000 1.127 76 K CA 0.241 56.452 56.287 -0.127 0.000 0.950 76 K CB 0.600 33.042 32.500 -0.097 0.000 1.017 76 K HN 0.591 nan 8.250 nan 0.000 0.519 77 E N 1.249 121.313 120.200 -0.227 0.000 2.263 77 E HA 0.307 4.580 4.350 -0.128 0.000 0.268 77 E C -1.822 174.487 176.600 -0.486 0.000 0.884 77 E CA -0.691 55.492 56.400 -0.362 0.000 0.766 77 E CB 2.372 31.944 29.700 -0.213 0.000 1.196 77 E HN -0.146 nan 8.360 nan 0.000 0.416 78 L N 3.468 124.284 121.223 -0.679 0.000 2.404 78 L HA 0.427 4.690 4.340 -0.128 0.000 0.272 78 L C -2.024 174.456 176.870 -0.651 0.000 0.980 78 L CA -0.619 53.877 54.840 -0.574 0.000 0.836 78 L CB 0.723 42.450 42.059 -0.553 0.000 1.238 78 L HN 0.440 nan 8.230 nan 0.000 0.408 79 Y N 6.038 126.270 120.300 -0.114 0.000 2.356 79 Y HA 0.492 4.964 4.550 -0.130 0.000 0.334 79 Y C 0.451 176.409 175.900 0.096 0.000 0.958 79 Y CA -0.523 57.580 58.100 0.006 0.000 1.196 79 Y CB 1.468 39.971 38.460 0.071 0.000 1.137 79 Y HN 0.502 nan 8.280 nan 0.000 0.485 80 L N 2.733 124.072 121.223 0.193 0.000 3.069 80 L HA 0.363 4.626 4.340 -0.128 0.000 0.271 80 L C 1.262 178.245 176.870 0.189 0.000 1.201 80 L CA -0.298 54.659 54.840 0.195 0.000 1.015 80 L CB 0.437 42.599 42.059 0.173 0.000 1.371 80 L HN 0.798 nan 8.230 nan 0.000 0.574 81 G N -0.862 108.056 108.800 0.197 0.000 2.554 81 G HA2 0.185 4.068 3.960 -0.128 0.000 0.238 81 G HA3 0.185 4.068 3.960 -0.128 0.000 0.238 81 G C 0.562 175.553 174.900 0.152 0.000 1.259 81 G CA 0.100 45.283 45.100 0.139 0.000 0.843 81 G HN 0.219 nan 8.290 nan 0.000 0.582 82 S N 0.430 116.187 115.700 0.094 0.000 3.711 82 S HA -0.154 4.239 4.470 -0.128 0.000 0.374 82 S C 0.538 175.192 174.600 0.090 0.000 0.969 82 S CA 0.953 59.202 58.200 0.082 0.000 1.198 82 S CB -1.349 61.903 63.200 0.087 0.000 0.903 82 S HN 0.797 nan 8.310 nan 0.000 0.493 83 N N 0.485 119.237 118.700 0.087 0.000 3.369 83 N HA 0.410 5.074 4.740 -0.128 0.000 0.362 83 N C 0.186 175.734 175.510 0.063 0.000 1.523 83 N CA -0.660 52.439 53.050 0.082 0.000 0.684 83 N CB 0.552 39.100 38.487 0.103 0.000 1.796 83 N HN 0.340 nan 8.380 nan 0.000 0.641 84 Q N 0.730 120.565 119.800 0.059 0.000 2.158 84 Q HA 0.413 4.676 4.340 -0.128 0.000 0.306 84 Q C -0.733 175.292 176.000 0.041 0.000 0.878 84 Q CA -0.128 55.701 55.803 0.043 0.000 1.136 84 Q CB 0.554 29.313 28.738 0.035 0.000 1.253 84 Q HN 0.300 nan 8.270 nan 0.000 0.441 85 L N 0.008 121.262 121.223 0.052 0.000 2.410 85 L HA 0.223 4.486 4.340 -0.128 0.000 0.273 85 L C 1.230 178.121 176.870 0.035 0.000 1.144 85 L CA 0.094 54.963 54.840 0.048 0.000 0.863 85 L CB 0.619 42.721 42.059 0.071 0.000 1.140 85 L HN 0.362 nan 8.230 nan 0.000 0.463 86 G N 2.002 110.814 108.800 0.021 0.000 2.939 86 G HA2 0.515 4.398 3.960 -0.128 0.000 0.216 86 G HA3 0.515 4.398 3.960 -0.128 0.000 0.216 86 G C 0.236 175.139 174.900 0.005 0.000 1.125 86 G CA 0.680 45.788 45.100 0.013 0.000 0.766 86 G HN 0.703 nan 8.290 nan 0.000 0.541 87 A N -0.313 122.507 122.820 -0.001 0.000 2.612 87 A HA 0.734 4.977 4.320 -0.128 0.000 0.293 87 A C -1.689 175.875 177.584 -0.035 0.000 1.075 87 A CA -0.583 51.442 52.037 -0.019 0.000 0.680 87 A CB 0.910 19.892 19.000 -0.030 0.000 1.279 87 A HN 0.147 nan 8.150 nan 0.000 0.411 88 L N 1.551 122.733 121.223 -0.068 0.000 2.322 88 L HA 0.492 4.755 4.340 -0.128 0.000 0.281 88 L C -2.347 174.422 176.870 -0.169 0.000 1.014 88 L CA -2.044 52.714 54.840 -0.137 0.000 0.815 88 L CB 1.772 43.713 42.059 -0.196 0.000 1.247 88 L HN 0.432 nan 8.230 nan 0.000 0.421 89 P HA -0.000 nan 4.420 nan 0.000 0.266 89 P C -0.331 176.849 177.300 -0.201 0.000 1.195 89 P CA -0.335 62.660 63.100 -0.175 0.000 0.768 89 P CB 0.425 32.018 31.700 -0.179 0.000 0.838 90 V N 2.938 122.763 119.914 -0.148 0.000 2.584 90 V HA 0.120 4.163 4.120 -0.128 0.000 0.303 90 V C 1.720 177.723 176.094 -0.150 0.000 1.035 90 V CA 1.726 63.943 62.300 -0.137 0.000 1.172 90 V CB -0.723 31.043 31.823 -0.094 0.000 0.896 90 V HN 1.050 nan 8.190 nan 0.000 0.486 91 G N 3.559 112.261 108.800 -0.164 0.000 2.179 91 G HA2 -0.249 3.635 3.960 -0.128 0.000 0.257 91 G HA3 -0.249 3.635 3.960 -0.128 0.000 0.257 91 G C 0.736 175.535 174.900 -0.168 0.000 1.010 91 G CA 0.498 45.516 45.100 -0.136 0.000 0.736 91 G HN 0.990 nan 8.290 nan 0.000 0.513 92 V N -0.998 118.725 119.914 -0.318 0.000 2.568 92 V HA 0.017 4.060 4.120 -0.128 0.000 0.253 92 V C 1.995 177.963 176.094 -0.210 0.000 1.072 92 V CA 2.539 64.619 62.300 -0.367 0.000 1.084 92 V CB -0.383 31.093 31.823 -0.580 0.000 0.676 92 V HN 0.444 nan 8.190 nan 0.000 0.469 93 F N -0.435 119.535 119.950 0.034 0.000 2.639 93 F HA 0.324 4.775 4.527 -0.127 0.000 0.302 93 F C 1.608 177.418 175.800 0.017 0.000 1.097 93 F CA -0.633 57.389 58.000 0.037 0.000 1.294 93 F CB -0.450 38.540 39.000 -0.016 0.000 1.027 93 F HN 0.176 nan 8.300 nan 0.000 0.550 94 D N -0.171 120.302 120.400 0.121 0.000 2.218 94 D HA -0.122 4.442 4.640 -0.128 0.000 0.204 94 D C 2.070 178.418 176.300 0.080 0.000 0.976 94 D CA 1.219 55.265 54.000 0.077 0.000 0.853 94 D CB -0.062 40.754 40.800 0.026 0.000 0.939 94 D HN 0.073 nan 8.370 nan 0.000 0.481 95 S N -0.242 115.514 115.700 0.093 0.000 2.522 95 S HA 0.081 4.474 4.470 -0.128 0.000 0.227 95 S C 1.269 175.914 174.600 0.076 0.000 0.986 95 S CA 0.055 58.301 58.200 0.077 0.000 0.929 95 S CB 0.158 63.406 63.200 0.081 0.000 0.769 95 S HN 0.265 nan 8.310 nan 0.000 0.529 96 L N 2.891 124.170 121.223 0.094 0.000 2.796 96 L HA 0.152 4.416 4.340 -0.128 0.000 0.235 96 L C 1.730 178.630 176.870 0.049 0.000 1.344 96 L CA -0.142 54.731 54.840 0.056 0.000 1.245 96 L CB -0.774 41.308 42.059 0.037 0.000 1.556 96 L HN 0.287 nan 8.230 nan 0.000 0.423 97 T N -3.927 110.664 114.554 0.063 0.000 3.072 97 T HA -0.098 4.175 4.350 -0.128 0.000 0.266 97 T C 1.406 176.207 174.700 0.168 0.000 1.127 97 T CA 0.597 62.751 62.100 0.089 0.000 1.107 97 T CB 0.066 68.980 68.868 0.077 0.000 0.910 97 T HN 0.318 nan 8.240 nan 0.000 0.513 98 Q N 0.079 119.933 119.800 0.091 0.000 2.282 98 Q HA 0.379 4.642 4.340 -0.128 0.000 0.206 98 Q C 0.189 176.181 176.000 -0.015 0.000 0.878 98 Q CA -0.219 55.609 55.803 0.041 0.000 0.944 98 Q CB -0.014 28.711 28.738 -0.022 0.000 1.100 98 Q HN 0.443 nan 8.270 nan 0.000 0.509 99 L N 2.420 123.637 121.223 -0.010 0.000 2.462 99 L HA -0.003 4.261 4.340 -0.128 0.000 0.272 99 L C 1.229 178.062 176.870 -0.062 0.000 1.166 99 L CA 0.872 55.663 54.840 -0.082 0.000 0.880 99 L CB 0.854 42.836 42.059 -0.128 0.000 1.142 99 L HN 0.148 nan 8.230 nan 0.000 0.473 100 T N 0.732 115.223 114.554 -0.105 0.000 2.969 100 T HA 0.277 4.550 4.350 -0.128 0.000 0.250 100 T C 0.281 174.897 174.700 -0.141 0.000 1.021 100 T CA -0.028 62.018 62.100 -0.091 0.000 1.003 100 T CB 0.178 68.998 68.868 -0.080 0.000 1.040 100 T HN 0.196 nan 8.240 nan 0.000 0.492 101 V N 2.045 121.835 119.914 -0.208 0.000 2.577 101 V HA 0.738 4.781 4.120 -0.128 0.000 0.303 101 V C -1.471 174.383 176.094 -0.400 0.000 1.042 101 V CA -1.015 61.122 62.300 -0.272 0.000 0.872 101 V CB 1.880 33.563 31.823 -0.233 0.000 0.998 101 V HN 0.418 nan 8.190 nan 0.000 0.423 102 L N 3.982 124.991 121.223 -0.357 0.000 2.439 102 L HA 0.770 5.033 4.340 -0.128 0.000 0.270 102 L C -1.329 175.431 176.870 -0.184 0.000 0.972 102 L CA 0.036 54.655 54.840 -0.370 0.000 0.836 102 L CB 1.862 43.694 42.059 -0.378 0.000 1.255 102 L HN 0.687 nan 8.230 nan 0.000 0.404 103 D N 4.641 124.967 120.400 -0.123 0.000 2.425 103 D HA 0.392 4.956 4.640 -0.128 0.000 0.240 103 D C -0.130 176.218 176.300 0.080 0.000 1.080 103 D CA -0.094 53.979 54.000 0.123 0.000 0.836 103 D CB 1.331 42.273 40.800 0.237 0.000 1.125 103 D HN 0.665 nan 8.370 nan 0.000 0.525 104 L N 2.577 123.863 121.223 0.105 0.000 2.959 104 L HA 0.395 4.659 4.340 -0.128 0.000 0.259 104 L C 1.361 178.285 176.870 0.090 0.000 1.185 104 L CA -0.538 54.369 54.840 0.112 0.000 0.998 104 L CB 0.878 43.021 42.059 0.140 0.000 1.337 104 L HN 0.359 nan 8.230 nan 0.000 0.555 105 G N -0.407 108.435 108.800 0.069 0.000 2.554 105 G HA2 0.249 4.133 3.960 -0.128 0.000 0.238 105 G HA3 0.249 4.133 3.960 -0.128 0.000 0.238 105 G C 0.420 175.328 174.900 0.013 0.000 1.259 105 G CA 0.215 45.324 45.100 0.015 0.000 0.843 105 G HN 0.232 nan 8.290 nan 0.000 0.582 106 T N 0.870 115.422 114.554 -0.004 0.000 3.655 106 T HA -0.178 4.095 4.350 -0.128 0.000 0.396 106 T C 0.271 174.990 174.700 0.032 0.000 0.764 106 T CA 1.134 63.237 62.100 0.006 0.000 2.058 106 T CB -1.523 67.343 68.868 -0.002 0.000 1.737 106 T HN 0.745 nan 8.240 nan 0.000 0.746 107 N N 0.342 119.062 118.700 0.034 0.000 3.455 107 N HA 0.385 5.048 4.740 -0.128 0.000 0.358 107 N C 0.215 175.743 175.510 0.030 0.000 1.580 107 N CA -0.711 52.365 53.050 0.043 0.000 0.692 107 N CB 0.906 39.429 38.487 0.061 0.000 1.978 107 N HN 0.381 nan 8.380 nan 0.000 0.651 108 Q N 0.785 120.604 119.800 0.032 0.000 2.158 108 Q HA 0.421 4.684 4.340 -0.128 0.000 0.306 108 Q C -0.705 175.307 176.000 0.021 0.000 0.878 108 Q CA -0.122 55.694 55.803 0.021 0.000 1.136 108 Q CB 0.578 29.327 28.738 0.018 0.000 1.253 108 Q HN 0.303 nan 8.270 nan 0.000 0.441 109 L N 0.696 121.936 121.223 0.028 0.000 2.380 109 L HA 0.191 4.454 4.340 -0.128 0.000 0.273 109 L C 1.363 178.246 176.870 0.021 0.000 1.138 109 L CA 0.233 55.091 54.840 0.031 0.000 0.832 109 L CB 0.730 42.820 42.059 0.052 0.000 1.124 109 L HN 0.316 nan 8.230 nan 0.000 0.454 110 T N -1.015 113.549 114.554 0.017 0.000 3.205 110 T HA 0.230 4.503 4.350 -0.128 0.000 0.238 110 T C 0.401 175.111 174.700 0.016 0.000 0.974 110 T CA -0.075 62.031 62.100 0.010 0.000 1.246 110 T CB 0.327 69.198 68.868 0.003 0.000 1.007 110 T HN 0.214 nan 8.240 nan 0.000 0.414 111 V N 2.720 122.642 119.914 0.014 0.000 2.656 111 V HA 0.565 4.608 4.120 -0.128 0.000 0.307 111 V C -0.640 175.463 176.094 0.014 0.000 1.051 111 V CA -1.083 61.227 62.300 0.017 0.000 0.893 111 V CB 1.918 33.745 31.823 0.007 0.000 0.999 111 V HN 0.431 nan 8.190 nan 0.000 0.426 112 L N 4.409 125.648 121.223 0.027 0.000 2.344 112 L HA 0.573 4.836 4.340 -0.128 0.000 0.272 112 L C -2.301 174.551 176.870 -0.029 0.000 1.035 112 L CA -1.915 52.925 54.840 0.001 0.000 0.807 112 L CB 1.447 43.530 42.059 0.040 0.000 1.237 112 L HN 0.405 nan 8.230 nan 0.000 0.442 113 P HA 0.018 nan 4.420 nan 0.000 0.266 113 P C 0.526 177.788 177.300 -0.063 0.000 1.195 113 P CA -0.170 62.881 63.100 -0.081 0.000 0.768 113 P CB 0.730 32.355 31.700 -0.126 0.000 0.838 114 S N 2.285 117.968 115.700 -0.028 0.000 2.383 114 S HA -0.182 4.211 4.470 -0.128 0.000 0.229 114 S C 1.543 176.150 174.600 0.013 0.000 1.030 114 S CA 1.090 59.294 58.200 0.006 0.000 1.002 114 S CB -0.935 62.269 63.200 0.006 0.000 0.829 114 S HN 0.503 nan 8.310 nan 0.000 0.467 115 A N 0.406 123.211 122.820 -0.025 0.000 2.379 115 A HA 0.554 4.797 4.320 -0.128 0.000 0.236 115 A C 1.780 179.329 177.584 -0.059 0.000 1.272 115 A CA 0.186 52.214 52.037 -0.015 0.000 0.886 115 A CB -0.396 18.594 19.000 -0.018 0.000 0.962 115 A HN 0.388 nan 8.150 nan 0.000 0.504 116 V N -1.052 118.757 119.914 -0.174 0.000 2.594 116 V HA -0.160 3.883 4.120 -0.128 0.000 0.253 116 V C 1.445 177.336 176.094 -0.340 0.000 1.069 116 V CA 1.871 63.970 62.300 -0.335 0.000 1.082 116 V CB -0.681 30.831 31.823 -0.517 0.000 0.680 116 V HN 0.620 nan 8.190 nan 0.000 0.469 117 F N -0.494 119.507 119.950 0.085 0.000 2.664 117 F HA 0.259 4.713 4.527 -0.123 0.000 0.303 117 F C 1.675 177.499 175.800 0.040 0.000 1.092 117 F CA -0.142 57.901 58.000 0.072 0.000 1.305 117 F CB -0.281 38.744 39.000 0.042 0.000 1.054 117 F HN 0.177 nan 8.300 nan 0.000 0.565 118 D N 0.393 120.879 120.400 0.142 0.000 2.219 118 D HA -0.064 4.499 4.640 -0.128 0.000 0.205 118 D C 1.867 178.207 176.300 0.067 0.000 0.970 118 D CA 1.052 55.107 54.000 0.091 0.000 0.851 118 D CB -0.049 40.781 40.800 0.050 0.000 0.943 118 D HN 0.251 nan 8.370 nan 0.000 0.488 119 R N -0.148 120.395 120.500 0.071 0.000 2.393 119 R HA 0.255 4.518 4.340 -0.128 0.000 0.244 119 R C 0.552 176.882 176.300 0.049 0.000 0.920 119 R CA -0.023 56.105 56.100 0.047 0.000 1.076 119 R CB 0.586 30.914 30.300 0.046 0.000 1.119 119 R HN 0.148 nan 8.270 nan 0.000 0.524 120 L N 1.003 122.277 121.223 0.085 0.000 3.034 120 L HA 0.158 4.421 4.340 -0.128 0.000 0.245 120 L C 1.599 178.503 176.870 0.057 0.000 1.295 120 L CA -0.106 54.785 54.840 0.085 0.000 1.068 120 L CB 0.850 43.000 42.059 0.153 0.000 1.426 120 L HN -0.037 nan 8.230 nan 0.000 0.531 121 V N -0.537 119.377 119.914 0.001 0.000 2.720 121 V HA -0.277 3.766 4.120 -0.128 0.000 0.256 121 V C 1.909 178.057 176.094 0.089 0.000 1.082 121 V CA 1.916 64.224 62.300 0.013 0.000 1.101 121 V CB -0.450 31.350 31.823 -0.039 0.000 0.693 121 V HN 0.680 nan 8.190 nan 0.000 0.479 122 H N -0.837 118.275 119.070 0.070 0.000 2.555 122 H HA 0.247 4.725 4.556 -0.129 0.000 0.269 122 H C 0.829 176.156 175.328 -0.003 0.000 0.988 122 H CA -0.438 55.612 56.048 0.004 0.000 1.178 122 H CB 0.080 29.817 29.762 -0.042 0.000 1.373 122 H HN 0.339 nan 8.280 nan 0.000 0.588 123 L N 1.380 122.668 121.223 0.108 0.000 2.499 123 L HA -0.060 4.203 4.340 -0.128 0.000 0.273 123 L C 0.937 177.818 176.870 0.020 0.000 1.195 123 L CA 0.650 55.497 54.840 0.013 0.000 0.882 123 L CB 0.837 42.870 42.059 -0.043 0.000 1.133 123 L HN 0.287 nan 8.230 nan 0.000 0.483 124 K N 1.808 122.192 120.400 -0.028 0.000 2.399 124 K HA 0.206 4.449 4.320 -0.128 0.000 0.196 124 K C -0.340 176.218 176.600 -0.069 0.000 1.117 124 K CA 0.228 56.512 56.287 -0.005 0.000 0.965 124 K CB 0.728 33.236 32.500 0.013 0.000 0.983 124 K HN 0.559 nan 8.250 nan 0.000 0.531 125 E N 1.477 121.558 120.200 -0.199 0.000 2.244 125 E HA 0.287 4.560 4.350 -0.128 0.000 0.260 125 E C -1.735 174.466 176.600 -0.664 0.000 0.884 125 E CA -0.633 55.501 56.400 -0.444 0.000 0.777 125 E CB 2.182 31.636 29.700 -0.410 0.000 1.197 125 E HN -0.125 nan 8.360 nan 0.000 0.416 126 L N 3.879 124.625 121.223 -0.795 0.000 2.404 126 L HA 0.522 4.785 4.340 -0.128 0.000 0.272 126 L C -1.998 174.485 176.870 -0.645 0.000 0.980 126 L CA -0.482 53.994 54.840 -0.606 0.000 0.836 126 L CB 0.604 42.434 42.059 -0.381 0.000 1.238 126 L HN 0.339 nan 8.230 nan 0.000 0.408 127 F N 6.529 126.439 119.950 -0.067 0.000 2.449 127 F HA 0.577 5.023 4.527 -0.135 0.000 0.342 127 F C 0.550 176.315 175.800 -0.059 0.000 1.127 127 F CA -0.644 57.310 58.000 -0.078 0.000 0.975 127 F CB 1.825 40.757 39.000 -0.114 0.000 1.146 127 F HN 0.567 nan 8.300 nan 0.000 0.444 128 M N 2.337 122.000 119.600 0.104 0.000 3.470 128 M HA 0.357 4.760 4.480 -0.128 0.000 0.454 128 M C -0.610 175.697 176.300 0.013 0.000 1.631 128 M CA -0.637 54.701 55.300 0.064 0.000 0.732 128 M CB 0.040 32.687 32.600 0.078 0.000 1.454 128 M HN 0.479 nan 8.290 nan 0.000 0.521 129 C N -0.799 118.482 119.300 -0.032 0.000 2.745 129 C HA 0.434 4.817 4.460 -0.128 0.000 0.387 129 C C 1.534 176.483 174.990 -0.069 0.000 1.312 129 C CA 0.264 59.224 59.018 -0.097 0.000 2.204 129 C CB 0.450 28.077 27.740 -0.187 0.000 2.686 129 C HN 0.951 nan 8.230 nan 0.000 0.705 130 C N 3.039 122.291 119.300 -0.079 0.000 4.454 130 C HA -0.120 4.263 4.460 -0.128 0.000 0.301 130 C C 0.539 175.514 174.990 -0.024 0.000 1.366 130 C CA 0.842 59.830 59.018 -0.050 0.000 2.016 130 C CB -3.650 24.061 27.740 -0.047 0.000 1.253 130 C HN 1.005 nan 8.230 nan 0.000 0.770 131 N N 0.072 118.758 118.700 -0.023 0.000 3.124 131 N HA 0.407 5.070 4.740 -0.128 0.000 0.350 131 N C 0.393 175.893 175.510 -0.016 0.000 1.411 131 N CA -0.600 52.446 53.050 -0.006 0.000 0.729 131 N CB 0.567 39.062 38.487 0.012 0.000 1.379 131 N HN 0.411 nan 8.380 nan 0.000 0.599 132 K N 0.875 121.270 120.400 -0.009 0.000 2.758 132 K HA 0.398 4.642 4.320 -0.128 0.000 0.208 132 K C -0.443 176.146 176.600 -0.019 0.000 1.091 132 K CA -0.126 56.151 56.287 -0.018 0.000 1.059 132 K CB 0.176 32.670 32.500 -0.010 0.000 0.801 132 K HN 0.273 nan 8.250 nan 0.000 0.470 133 L N 1.548 122.760 121.223 -0.018 0.000 2.499 133 L HA 0.023 4.287 4.340 -0.128 0.000 0.273 133 L C 1.436 178.285 176.870 -0.035 0.000 1.195 133 L CA 0.342 55.175 54.840 -0.011 0.000 0.882 133 L CB 0.433 42.494 42.059 0.005 0.000 1.133 133 L HN 0.298 nan 8.230 nan 0.000 0.483 134 T N -2.063 112.478 114.554 -0.022 0.000 3.010 134 T HA 0.299 4.572 4.350 -0.128 0.000 0.257 134 T C 0.280 174.971 174.700 -0.016 0.000 1.020 134 T CA -0.309 61.771 62.100 -0.033 0.000 0.938 134 T CB 0.375 69.229 68.868 -0.024 0.000 1.049 134 T HN 0.550 nan 8.240 nan 0.000 0.522 135 E N 0.590 120.793 120.200 0.005 0.000 2.383 135 E HA 0.612 4.885 4.350 -0.128 0.000 0.275 135 E C -1.570 175.055 176.600 0.042 0.000 0.918 135 E CA -0.973 55.442 56.400 0.025 0.000 0.764 135 E CB 1.609 31.323 29.700 0.023 0.000 1.252 135 E HN 0.114 nan 8.360 nan 0.000 0.449 136 L N 2.894 124.148 121.223 0.052 0.000 2.513 136 L HA 0.275 4.538 4.340 -0.128 0.000 0.272 136 L C -2.300 174.607 176.870 0.061 0.000 1.187 136 L CA -0.983 53.893 54.840 0.061 0.000 0.895 136 L CB -0.034 42.048 42.059 0.038 0.000 1.147 136 L HN 0.357 nan 8.230 nan 0.000 0.483 137 P HA 0.092 nan 4.420 nan 0.000 0.266 137 P C -0.864 176.515 177.300 0.132 0.000 1.195 137 P CA 0.020 63.207 63.100 0.145 0.000 0.768 137 P CB 0.369 32.232 31.700 0.272 0.000 0.838 138 R N 1.717 122.298 120.500 0.136 0.000 2.623 138 R HA 0.326 4.589 4.340 -0.128 0.000 0.271 138 R C 1.513 177.935 176.300 0.203 0.000 1.043 138 R CA 1.207 57.377 56.100 0.117 0.000 1.083 138 R CB -0.392 29.957 30.300 0.082 0.000 0.974 138 R HN 0.856 nan 8.270 nan 0.000 0.436 139 G N 1.911 110.789 108.800 0.131 0.000 2.279 139 G HA2 -0.289 3.595 3.960 -0.128 0.000 0.223 139 G HA3 -0.289 3.595 3.960 -0.128 0.000 0.223 139 G C 0.896 175.818 174.900 0.036 0.000 1.015 139 G CA 0.105 45.298 45.100 0.155 0.000 0.621 139 G HN 0.574 nan 8.290 nan 0.000 0.506 140 I N 2.231 122.753 120.570 -0.080 0.000 2.264 140 I HA -0.148 3.945 4.170 -0.128 0.000 0.248 140 I C 2.747 178.794 176.117 -0.116 0.000 1.111 140 I CA 2.133 63.283 61.300 -0.251 0.000 1.382 140 I CB -0.306 37.535 38.000 -0.265 0.000 1.060 140 I HN 0.685 nan 8.210 nan 0.000 0.418 141 E N 1.482 121.654 120.200 -0.047 0.000 2.333 141 E HA -0.209 4.064 4.350 -0.128 0.000 0.198 141 E C 1.831 178.409 176.600 -0.037 0.000 1.007 141 E CA 0.836 57.220 56.400 -0.026 0.000 0.845 141 E CB -0.184 29.497 29.700 -0.032 0.000 0.766 141 E HN 0.515 nan 8.360 nan 0.000 0.507 142 R N 0.426 120.903 120.500 -0.038 0.000 2.334 142 R HA 0.254 4.517 4.340 -0.128 0.000 0.216 142 R C 0.400 176.663 176.300 -0.061 0.000 0.905 142 R CA -0.110 55.967 56.100 -0.038 0.000 1.064 142 R CB 0.265 30.560 30.300 -0.009 0.000 1.046 142 R HN 0.179 nan 8.270 nan 0.000 0.508 143 L N 2.467 123.640 121.223 -0.083 0.000 2.423 143 L HA 0.088 4.351 4.340 -0.128 0.000 0.249 143 L C 1.361 178.153 176.870 -0.129 0.000 1.276 143 L CA -0.166 54.617 54.840 -0.095 0.000 1.199 143 L CB 0.415 42.394 42.059 -0.133 0.000 1.407 143 L HN 0.173 nan 8.230 nan 0.000 0.410 144 T N -4.336 110.093 114.554 -0.207 0.000 3.051 144 T HA -0.163 4.111 4.350 -0.128 0.000 0.269 144 T C 1.216 175.692 174.700 -0.373 0.000 1.127 144 T CA 0.990 62.910 62.100 -0.300 0.000 1.107 144 T CB -0.371 68.276 68.868 -0.369 0.000 0.898 144 T HN 0.540 nan 8.240 nan 0.000 0.517 145 H N -0.021 119.044 119.070 -0.008 0.000 2.551 145 H HA 0.449 4.927 4.556 -0.129 0.000 0.271 145 H C 0.360 175.687 175.328 -0.002 0.000 0.984 145 H CA -0.561 55.492 56.048 0.008 0.000 1.164 145 H CB -0.075 29.706 29.762 0.032 0.000 1.437 145 H HN 0.276 nan 8.280 nan 0.000 0.550 146 L N 1.868 123.105 121.223 0.023 0.000 2.540 146 L HA -0.057 4.206 4.340 -0.128 0.000 0.276 146 L C 1.455 178.346 176.870 0.035 0.000 1.212 146 L CA 0.375 55.211 54.840 -0.007 0.000 0.893 146 L CB 0.757 42.761 42.059 -0.092 0.000 1.138 146 L HN 0.424 nan 8.230 nan 0.000 0.491 147 T N -1.863 112.750 114.554 0.099 0.000 3.023 147 T HA 0.102 4.375 4.350 -0.128 0.000 0.249 147 T C 0.400 175.174 174.700 0.123 0.000 1.050 147 T CA 0.052 62.242 62.100 0.149 0.000 1.088 147 T CB 0.093 69.119 68.868 0.264 0.000 0.946 147 T HN 0.526 nan 8.240 nan 0.000 0.480 148 H N 0.208 119.273 119.070 -0.009 0.000 2.667 148 H HA 0.761 5.251 4.556 -0.110 0.000 0.353 148 H C -1.508 173.741 175.328 -0.131 0.000 1.072 148 H CA -1.101 54.968 56.048 0.034 0.000 1.214 148 H CB 1.906 31.714 29.762 0.077 0.000 1.600 148 H HN 0.184 nan 8.280 nan 0.000 0.527 149 L N 2.389 123.669 121.223 0.096 0.000 2.482 149 L HA 0.785 5.048 4.340 -0.128 0.000 0.269 149 L C -1.217 175.765 176.870 0.186 0.000 0.967 149 L CA -0.459 54.364 54.840 -0.028 0.000 0.851 149 L CB 1.254 43.209 42.059 -0.174 0.000 1.242 149 L HN 0.746 nan 8.230 nan 0.000 0.404 150 A N 5.678 128.611 122.820 0.189 0.000 2.273 150 A HA 0.720 4.964 4.320 -0.128 0.000 0.315 150 A C -0.194 177.447 177.584 0.095 0.000 1.256 150 A CA -0.350 51.837 52.037 0.251 0.000 0.851 150 A CB 0.554 19.664 19.000 0.183 0.000 1.172 150 A HN 0.833 nan 8.150 nan 0.000 0.508 151 L N 2.273 123.550 121.223 0.090 0.000 3.069 151 L HA 0.168 4.431 4.340 -0.128 0.000 0.271 151 L C 0.081 176.921 176.870 -0.049 0.000 1.201 151 L CA -0.412 54.454 54.840 0.043 0.000 1.015 151 L CB 0.044 42.179 42.059 0.126 0.000 1.371 151 L HN 0.788 nan 8.230 nan 0.000 0.574 152 D N 0.577 120.868 120.400 -0.182 0.000 2.423 152 D HA -0.081 4.482 4.640 -0.128 0.000 0.238 152 D C -0.114 175.979 176.300 -0.345 0.000 1.142 152 D CA -0.018 53.687 54.000 -0.491 0.000 0.884 152 D CB 0.782 40.795 40.800 -1.312 0.000 1.199 152 D HN 0.161 nan 8.370 nan 0.000 0.438 153 Q N -0.423 119.192 119.800 -0.309 0.000 2.478 153 Q HA -0.165 4.099 4.340 -0.128 0.000 0.286 153 Q C -0.366 175.560 176.000 -0.123 0.000 1.299 153 Q CA 0.560 56.271 55.803 -0.153 0.000 0.826 153 Q CB -1.317 27.367 28.738 -0.090 0.000 1.199 153 Q HN 0.539 nan 8.270 nan 0.000 0.451 154 N N -0.039 118.568 118.700 -0.154 0.000 3.040 154 N HA 0.276 4.939 4.740 -0.128 0.000 0.339 154 N C 0.172 175.582 175.510 -0.166 0.000 1.387 154 N CA -0.393 52.579 53.050 -0.131 0.000 0.745 154 N CB 0.447 38.866 38.487 -0.113 0.000 1.237 154 N HN 0.171 nan 8.380 nan 0.000 0.565 155 Q N 0.577 120.280 119.800 -0.162 0.000 2.155 155 Q HA 0.391 4.654 4.340 -0.128 0.000 0.273 155 Q C -0.654 175.212 176.000 -0.223 0.000 0.857 155 Q CA -0.163 55.537 55.803 -0.172 0.000 1.116 155 Q CB 0.439 29.118 28.738 -0.099 0.000 1.209 155 Q HN 0.310 nan 8.270 nan 0.000 0.460 156 L N 0.633 121.644 121.223 -0.353 0.000 2.416 156 L HA 0.135 4.398 4.340 -0.128 0.000 0.272 156 L C 1.078 177.642 176.870 -0.511 0.000 1.161 156 L CA 0.335 54.941 54.840 -0.389 0.000 0.845 156 L CB 0.628 42.429 42.059 -0.429 0.000 1.119 156 L HN 0.113 nan 8.230 nan 0.000 0.464 157 K N 0.472 120.790 120.400 -0.136 0.000 2.370 157 K HA 0.195 4.438 4.320 -0.128 0.000 0.194 157 K C 0.264 177.094 176.600 0.383 0.000 1.070 157 K CA 0.105 56.425 56.287 0.055 0.000 0.998 157 K CB 0.945 33.473 32.500 0.047 0.000 0.911 157 K HN 0.574 nan 8.250 nan 0.000 0.533 158 S N -0.228 115.728 115.700 0.427 0.000 2.615 158 S HA 0.488 4.881 4.470 -0.128 0.000 0.269 158 S C -2.021 172.771 174.600 0.320 0.000 1.161 158 S CA -0.794 57.639 58.200 0.387 0.000 0.817 158 S CB 1.061 64.374 63.200 0.188 0.000 1.131 158 S HN -0.038 nan 8.310 nan 0.000 0.467 159 I N 3.116 123.755 120.570 0.115 0.000 2.406 159 I HA 0.439 4.532 4.170 -0.128 0.000 0.290 159 I C -2.365 173.698 176.117 -0.090 0.000 0.999 159 I CA -2.312 58.953 61.300 -0.059 0.000 1.124 159 I CB 1.215 39.017 38.000 -0.329 0.000 1.289 159 I HN 0.416 nan 8.210 nan 0.000 0.441 160 P HA 0.006 nan 4.420 nan 0.000 0.267 160 P C -0.038 177.000 177.300 -0.437 0.000 1.200 160 P CA 0.090 63.078 63.100 -0.186 0.000 0.772 160 P CB 0.256 31.863 31.700 -0.155 0.000 0.855 161 H N 2.137 120.934 119.070 -0.455 0.000 3.070 161 H HA 0.057 4.539 4.556 -0.124 0.000 0.313 161 H C 1.485 176.295 175.328 -0.863 0.000 0.997 161 H CA 2.090 57.693 56.048 -0.741 0.000 1.438 161 H CB -0.309 29.256 29.762 -0.328 0.000 1.455 161 H HN 0.818 nan 8.280 nan 0.000 0.575 162 G N 3.151 110.779 108.800 -1.954 0.000 2.176 162 G HA2 -0.347 3.536 3.960 -0.128 0.000 0.253 162 G HA3 -0.347 3.536 3.960 -0.128 0.000 0.253 162 G C 1.253 175.834 174.900 -0.532 0.000 0.979 162 G CA 0.396 44.936 45.100 -0.935 0.000 0.641 162 G HN 0.868 nan 8.290 nan 0.000 0.530 163 A N -0.546 121.870 122.820 -0.673 0.000 2.121 163 A HA 0.442 4.686 4.320 -0.128 0.000 0.218 163 A C 1.638 179.186 177.584 -0.061 0.000 1.154 163 A CA 1.916 53.752 52.037 -0.335 0.000 0.679 163 A CB -0.348 18.409 19.000 -0.405 0.000 0.795 163 A HN 0.637 nan 8.150 nan 0.000 0.458 164 F N -0.345 119.528 119.950 -0.128 0.000 2.678 164 F HA 0.173 4.626 4.527 -0.124 0.000 0.305 164 F C 0.985 176.759 175.800 -0.044 0.000 1.090 164 F CA -0.869 56.990 58.000 -0.234 0.000 1.272 164 F CB -0.204 38.315 39.000 -0.801 0.000 1.060 164 F HN 0.144 nan 8.300 nan 0.000 0.576 165 D N 0.413 120.922 120.400 0.183 0.000 2.218 165 D HA -0.095 4.468 4.640 -0.128 0.000 0.204 165 D C 1.755 178.128 176.300 0.122 0.000 0.976 165 D CA 1.103 55.212 54.000 0.181 0.000 0.853 165 D CB -0.022 40.845 40.800 0.111 0.000 0.939 165 D HN 0.238 nan 8.370 nan 0.000 0.481 166 R N -0.331 120.210 120.500 0.068 0.000 2.468 166 R HA 0.290 4.554 4.340 -0.128 0.000 0.280 166 R C 0.335 176.636 176.300 0.001 0.000 0.963 166 R CA -0.100 56.016 56.100 0.027 0.000 1.083 166 R CB 0.522 30.820 30.300 -0.005 0.000 1.200 166 R HN 0.057 nan 8.270 nan 0.000 0.541 167 L N 1.026 122.263 121.223 0.022 0.000 2.648 167 L HA 0.198 4.462 4.340 -0.128 0.000 0.238 167 L C 0.494 177.377 176.870 0.022 0.000 1.316 167 L CA -0.011 54.818 54.840 -0.019 0.000 1.241 167 L CB 0.677 42.686 42.059 -0.084 0.000 1.499 167 L HN 0.106 nan 8.230 nan 0.000 0.411 168 S N -1.016 114.700 115.700 0.028 0.000 2.603 168 S HA -0.013 4.380 4.470 -0.128 0.000 0.220 168 S C 1.654 176.283 174.600 0.050 0.000 0.967 168 S CA 0.317 58.551 58.200 0.057 0.000 0.920 168 S CB 0.216 63.449 63.200 0.055 0.000 0.773 168 S HN 0.489 nan 8.310 nan 0.000 0.529 169 S N 1.037 116.759 115.700 0.037 0.000 2.540 169 S HA 0.331 4.724 4.470 -0.128 0.000 0.218 169 S C 0.419 175.046 174.600 0.046 0.000 0.977 169 S CA -0.260 57.972 58.200 0.052 0.000 0.918 169 S CB 0.087 63.333 63.200 0.076 0.000 0.806 169 S HN 0.390 nan 8.310 nan 0.000 0.496 170 L N 2.538 123.778 121.223 0.029 0.000 2.490 170 L HA 0.085 4.348 4.340 -0.128 0.000 0.274 170 L C 1.649 178.523 176.870 0.006 0.000 1.201 170 L CA 0.299 55.145 54.840 0.011 0.000 0.869 170 L CB 0.803 42.861 42.059 -0.002 0.000 1.123 170 L HN 0.292 nan 8.230 nan 0.000 0.484 171 T N -2.295 112.250 114.554 -0.015 0.000 2.959 171 T HA 0.153 4.426 4.350 -0.128 0.000 0.254 171 T C 0.225 174.778 174.700 -0.246 0.000 1.003 171 T CA -0.115 61.946 62.100 -0.064 0.000 0.950 171 T CB 0.132 69.027 68.868 0.045 0.000 1.090 171 T HN 0.544 nan 8.240 nan 0.000 0.503 172 H N 0.899 119.803 119.070 -0.277 0.000 3.108 172 H HA 0.751 5.263 4.556 -0.074 0.000 0.329 172 H C -0.964 174.251 175.328 -0.188 0.000 0.978 172 H CA -0.497 55.377 56.048 -0.290 0.000 1.413 172 H CB 1.607 31.174 29.762 -0.326 0.000 1.670 172 H HN 0.433 nan 8.280 nan 0.000 0.512 173 A N 3.409 126.150 122.820 -0.132 0.000 2.311 173 A HA 0.553 4.796 4.320 -0.128 0.000 0.306 173 A C -1.514 176.034 177.584 -0.061 0.000 1.189 173 A CA -0.685 51.324 52.037 -0.047 0.000 0.791 173 A CB 0.251 19.259 19.000 0.014 0.000 1.172 173 A HN 0.581 nan 8.150 nan 0.000 0.481 174 Y N 2.580 122.990 120.300 0.184 0.000 2.353 174 Y HA 0.494 4.993 4.550 -0.085 0.000 0.340 174 Y C 0.627 176.602 175.900 0.125 0.000 0.972 174 Y CA -0.505 57.735 58.100 0.233 0.000 1.157 174 Y CB 1.283 39.879 38.460 0.228 0.000 1.157 174 Y HN 0.565 nan 8.280 nan 0.000 0.495 175 L N 3.203 124.626 121.223 0.334 0.000 3.039 175 L HA 0.213 4.476 4.340 -0.128 0.000 0.269 175 L C 0.222 177.368 176.870 0.460 0.000 1.169 175 L CA -0.325 54.751 54.840 0.394 0.000 0.986 175 L CB 0.162 42.451 42.059 0.384 0.000 1.377 175 L HN 0.482 nan 8.230 nan 0.000 0.575 176 F N 0.238 120.419 119.950 0.386 0.000 2.532 176 F HA 0.494 4.938 4.527 -0.139 0.000 0.323 176 F C 1.443 177.376 175.800 0.223 0.000 1.234 176 F CA -0.030 58.163 58.000 0.321 0.000 1.323 176 F CB -0.252 38.902 39.000 0.257 0.000 1.183 176 F HN 0.060 nan 8.300 nan 0.000 0.589 177 G N 0.853 109.868 108.800 0.358 0.000 2.168 177 G HA2 -0.292 3.591 3.960 -0.128 0.000 0.257 177 G HA3 -0.292 3.591 3.960 -0.128 0.000 0.257 177 G C -0.324 174.533 174.900 -0.072 0.000 0.997 177 G CA 0.117 45.307 45.100 0.149 0.000 0.708 177 G HN 0.890 nan 8.290 nan 0.000 0.520 178 N N 0.413 118.996 118.700 -0.196 0.000 2.370 178 N HA 0.460 5.123 4.740 -0.128 0.000 0.303 178 N C -2.700 172.451 175.510 -0.598 0.000 1.103 178 N CA -1.442 51.258 53.050 -0.584 0.000 0.848 178 N CB 2.426 40.166 38.487 -1.246 0.000 1.235 178 N HN -0.003 nan 8.380 nan 0.000 0.496 179 P HA 0.142 nan 4.420 nan 0.000 0.219 179 P C -0.692 176.504 177.300 -0.173 0.000 1.832 179 P CA -0.373 62.595 63.100 -0.220 0.000 1.014 179 P CB -0.754 30.865 31.700 -0.136 0.000 1.939 180 W N 1.319 122.649 121.300 0.050 0.000 2.295 180 W HA 0.008 4.595 4.660 -0.121 0.000 0.335 180 W C 1.029 177.574 176.519 0.043 0.000 1.351 180 W CA -0.232 57.142 57.345 0.048 0.000 1.273 180 W CB 0.189 29.685 29.460 0.060 0.000 1.214 180 W HN 0.249 nan 8.180 nan 0.000 0.563 181 D N 3.899 124.469 120.400 0.283 0.000 2.468 181 D HA 0.119 4.682 4.640 -0.128 0.000 0.218 181 D C 0.193 176.588 176.300 0.157 0.000 1.155 181 D CA -0.331 53.769 54.000 0.167 0.000 0.924 181 D CB 0.320 41.192 40.800 0.120 0.000 1.029 181 D HN 0.373 nan 8.370 nan 0.000 0.515 182 c N 3.074 121.759 118.600 0.142 0.000 2.576 182 c HA 0.095 4.588 4.570 -0.128 0.000 0.267 182 c C 1.996 176.132 174.090 0.077 0.000 1.364 182 c CA -0.313 56.080 56.329 0.108 0.000 1.723 182 c CB -0.549 42.023 42.510 0.103 0.000 1.778 182 c HN 0.599 nan 8.230 nan 0.000 0.572 183 E N -0.093 120.151 120.200 0.072 0.000 2.170 183 E HA -0.031 4.243 4.350 -0.128 0.000 0.191 183 E C 1.049 177.681 176.600 0.052 0.000 0.981 183 E CA 0.330 56.763 56.400 0.055 0.000 0.830 183 E CB -0.181 29.548 29.700 0.048 0.000 0.775 183 E HN 0.608 nan 8.360 nan 0.000 0.470 184 c N 2.057 120.694 118.600 0.061 0.000 2.514 184 c HA 0.260 4.753 4.570 -0.128 0.000 0.392 184 c C 2.015 176.140 174.090 0.059 0.000 1.294 184 c CA -0.504 55.859 56.329 0.057 0.000 1.957 184 c CB 0.177 42.724 42.510 0.062 0.000 2.541 184 c HN 0.357 nan 8.230 nan 0.000 0.569 185 R N 2.374 122.903 120.500 0.049 0.000 2.193 185 R HA -0.081 4.182 4.340 -0.128 0.000 0.229 185 R C 1.310 177.648 176.300 0.064 0.000 1.110 185 R CA 1.947 58.076 56.100 0.050 0.000 0.988 185 R CB -0.181 30.141 30.300 0.038 0.000 0.871 185 R HN 0.823 nan 8.270 nan 0.000 0.458 186 D N 0.298 120.738 120.400 0.066 0.000 2.309 186 D HA -0.149 4.414 4.640 -0.128 0.000 0.212 186 D C 1.423 177.784 176.300 0.102 0.000 0.968 186 D CA 0.664 54.713 54.000 0.082 0.000 0.882 186 D CB -0.039 40.802 40.800 0.069 0.000 0.918 186 D HN 0.258 nan 8.370 nan 0.000 0.503 187 I N 0.629 121.253 120.570 0.090 0.000 2.756 187 I HA -0.166 3.927 4.170 -0.128 0.000 0.262 187 I C 1.769 177.916 176.117 0.050 0.000 1.225 187 I CA 0.657 62.001 61.300 0.073 0.000 1.472 187 I CB -0.070 37.975 38.000 0.075 0.000 1.094 187 I HN -0.121 nan 8.210 nan 0.000 0.454 188 M N -1.121 118.526 119.600 0.079 0.000 2.279 188 M HA -0.219 4.184 4.480 -0.128 0.000 0.264 188 M C 2.176 178.530 176.300 0.090 0.000 1.062 188 M CA 1.440 56.784 55.300 0.073 0.000 1.099 188 M CB -1.495 31.155 32.600 0.085 0.000 1.394 188 M HN 0.379 nan 8.290 nan 0.000 0.426 189 Y N 1.086 121.405 120.300 0.032 0.000 2.145 189 Y HA -0.248 4.231 4.550 -0.117 0.000 0.286 189 Y C 2.235 178.127 175.900 -0.014 0.000 1.145 189 Y CA 1.741 59.838 58.100 -0.004 0.000 1.148 189 Y CB -0.516 37.891 38.460 -0.087 0.000 0.981 189 Y HN 0.140 nan 8.280 nan 0.000 0.507 190 L N 0.923 122.022 121.223 -0.206 0.000 2.056 190 L HA -0.109 4.154 4.340 -0.128 0.000 0.207 190 L C 2.633 179.407 176.870 -0.160 0.000 1.078 190 L CA 1.691 56.359 54.840 -0.288 0.000 0.749 190 L CB -0.988 40.854 42.059 -0.362 0.000 0.901 190 L HN 0.187 nan 8.230 nan 0.000 0.433 191 R N 0.202 120.631 120.500 -0.119 0.000 2.094 191 R HA -0.211 4.052 4.340 -0.128 0.000 0.239 191 R C 1.940 178.207 176.300 -0.054 0.000 1.137 191 R CA 2.178 58.236 56.100 -0.071 0.000 0.943 191 R CB -0.939 29.340 30.300 -0.034 0.000 0.850 191 R HN 0.491 nan 8.270 nan 0.000 0.433 192 N N -0.189 118.478 118.700 -0.056 0.000 2.188 192 N HA -0.177 4.486 4.740 -0.128 0.000 0.184 192 N C 1.473 176.952 175.510 -0.051 0.000 1.018 192 N CA 1.291 54.312 53.050 -0.048 0.000 0.858 192 N CB -0.604 37.873 38.487 -0.016 0.000 0.989 192 N HN 0.339 nan 8.380 nan 0.000 0.426 193 W N 1.796 122.937 121.300 -0.265 0.000 2.355 193 W HA -0.130 4.476 4.660 -0.089 0.000 0.309 193 W C 2.033 178.568 176.519 0.027 0.000 1.206 193 W CA 1.109 58.357 57.345 -0.162 0.000 1.284 193 W CB -0.368 28.815 29.460 -0.463 0.000 1.145 193 W HN -0.233 nan 8.180 nan 0.000 0.502 194 V N 1.234 121.234 119.914 0.144 0.000 2.295 194 V HA -0.314 3.729 4.120 -0.128 0.000 0.246 194 V C 2.492 178.505 176.094 -0.135 0.000 1.049 194 V CA 2.163 64.467 62.300 0.007 0.000 1.024 194 V CB -1.829 30.029 31.823 0.058 0.000 0.648 194 V HN 0.334 nan 8.190 nan 0.000 0.447 195 A N -0.122 122.632 122.820 -0.110 0.000 1.948 195 A HA -0.275 3.968 4.320 -0.128 0.000 0.220 195 A C 1.866 179.325 177.584 -0.209 0.000 1.177 195 A CA 2.307 54.267 52.037 -0.129 0.000 0.636 195 A CB -0.521 18.423 19.000 -0.094 0.000 0.815 195 A HN 0.562 nan 8.150 nan 0.000 0.449 196 D N -1.924 118.299 120.400 -0.295 0.000 2.350 196 D HA 0.124 4.687 4.640 -0.128 0.000 0.213 196 D C -0.226 175.560 176.300 -0.857 0.000 1.031 196 D CA 0.611 54.320 54.000 -0.485 0.000 0.861 196 D CB 0.014 40.532 40.800 -0.470 0.000 0.926 196 D HN 0.669 nan 8.370 nan 0.000 0.520 197 H N -1.390 117.339 119.070 -0.568 0.000 2.779 197 H HA 0.244 4.708 4.556 -0.153 0.000 0.230 197 H C 1.058 176.108 175.328 -0.463 0.000 1.365 197 H CA -0.107 55.548 56.048 -0.656 0.000 1.086 197 H CB 0.450 29.443 29.762 -1.281 0.000 2.038 197 H HN -0.237 nan 8.280 nan 0.000 0.558 198 T N -0.435 113.968 114.554 -0.253 0.000 2.803 198 T HA -0.197 4.076 4.350 -0.128 0.000 0.269 198 T C 2.241 176.853 174.700 -0.147 0.000 1.052 198 T CA 1.918 63.916 62.100 -0.170 0.000 1.136 198 T CB -0.073 68.711 68.868 -0.140 0.000 0.864 198 T HN 0.608 nan 8.240 nan 0.000 0.467 199 S N 0.542 116.147 115.700 -0.158 0.000 2.515 199 S HA 0.115 4.508 4.470 -0.128 0.000 0.231 199 S C 1.822 176.320 174.600 -0.170 0.000 0.987 199 S CA 0.390 58.504 58.200 -0.143 0.000 0.936 199 S CB -0.527 62.596 63.200 -0.129 0.000 0.766 199 S HN 0.543 nan 8.310 nan 0.000 0.528 200 I N 1.069 121.536 120.570 -0.171 0.000 3.462 200 I HA 0.265 4.358 4.170 -0.128 0.000 0.290 200 I C 1.292 177.319 176.117 -0.150 0.000 1.236 200 I CA 0.066 61.263 61.300 -0.171 0.000 1.418 200 I CB -0.194 37.741 38.000 -0.109 0.000 1.102 200 I HN 0.290 nan 8.210 nan 0.000 0.441 201 A N 2.821 125.583 122.820 -0.097 0.000 2.404 201 A HA 0.545 4.788 4.320 -0.128 0.000 0.273 201 A C -0.055 177.490 177.584 -0.066 0.000 1.144 201 A CA 0.184 52.207 52.037 -0.022 0.000 0.806 201 A CB 0.125 19.146 19.000 0.034 0.000 1.080 201 A HN 0.135 nan 8.150 nan 0.000 0.509 202 M N 2.823 122.367 119.600 -0.093 0.000 2.464 202 M HA 0.416 4.820 4.480 -0.128 0.000 0.308 202 M C 0.210 176.635 176.300 0.208 0.000 1.127 202 M CA -0.350 54.894 55.300 -0.094 0.000 0.913 202 M CB 2.009 34.324 32.600 -0.476 0.000 1.689 202 M HN 0.966 nan 8.290 nan 0.000 0.445 203 R N 0.777 121.404 120.500 0.211 0.000 2.810 203 R HA 0.619 4.882 4.340 -0.128 0.000 0.245 203 R C -1.256 175.234 176.300 0.317 0.000 1.168 203 R CA -0.785 55.394 56.100 0.131 0.000 1.096 203 R CB 1.895 32.108 30.300 -0.144 0.000 1.259 203 R HN 0.784 nan 8.270 nan 0.000 0.518 204 W N 1.850 123.038 121.300 -0.187 0.000 2.463 204 W HA 0.265 4.841 4.660 -0.139 0.000 0.316 204 W C -1.488 174.994 176.519 -0.062 0.000 1.004 204 W CA -0.526 56.834 57.345 0.026 0.000 1.309 204 W CB 1.700 31.264 29.460 0.173 0.000 1.288 204 W HN 0.718 nan 8.180 nan 0.000 0.423 205 D N 3.120 123.293 120.400 -0.378 0.000 3.058 205 D HA 0.260 4.823 4.640 -0.128 0.000 0.272 205 D C 1.456 177.490 176.300 -0.443 0.000 1.350 205 D CA 0.422 54.246 54.000 -0.292 0.000 0.863 205 D CB 0.381 41.057 40.800 -0.205 0.000 1.064 205 D HN 0.726 nan 8.370 nan 0.000 0.488 206 G N 1.495 109.873 108.800 -0.704 0.000 2.184 206 G HA2 -0.316 3.567 3.960 -0.128 0.000 0.264 206 G HA3 -0.316 3.567 3.960 -0.128 0.000 0.264 206 G C 0.354 174.664 174.900 -0.984 0.000 0.975 206 G CA 0.844 45.605 45.100 -0.565 0.000 0.642 206 G HN 0.551 nan 8.290 nan 0.000 0.536 207 K N -1.964 117.461 120.400 -1.624 0.000 2.607 207 K HA 0.760 5.003 4.320 -0.128 0.000 0.287 207 K C -0.267 175.715 176.600 -1.031 0.000 0.996 207 K CA -0.532 54.957 56.287 -1.329 0.000 0.876 207 K CB 0.700 32.894 32.500 -0.509 0.000 1.496 207 K HN 1.283 nan 8.250 nan 0.000 0.415 208 A N 1.316 123.931 122.820 -0.343 0.000 2.492 208 A HA 0.460 4.704 4.320 -0.128 0.000 0.254 208 A C -0.410 177.212 177.584 0.064 0.000 1.091 208 A CA -0.236 51.945 52.037 0.240 0.000 0.768 208 A CB -0.014 19.314 19.000 0.547 0.000 1.028 208 A HN 0.387 nan 8.150 nan 0.000 0.498 209 V N 4.791 124.747 119.914 0.069 0.000 2.577 209 V HA 0.205 4.248 4.120 -0.128 0.000 0.303 209 V C 0.307 176.399 176.094 -0.003 0.000 1.042 209 V CA -1.021 61.277 62.300 -0.002 0.000 0.872 209 V CB 1.772 33.566 31.823 -0.048 0.000 0.998 209 V HN 1.016 nan 8.190 nan 0.000 0.423 210 N N 3.539 122.216 118.700 -0.038 0.000 2.452 210 N HA 0.062 4.725 4.740 -0.128 0.000 0.266 210 N C -1.255 174.231 175.510 -0.039 0.000 1.209 210 N CA 0.435 53.448 53.050 -0.063 0.000 0.929 210 N CB 0.665 39.098 38.487 -0.089 0.000 1.063 210 N HN 0.788 nan 8.380 nan 0.000 0.472 211 D N 4.797 125.183 120.400 -0.023 0.000 2.312 211 D HA 0.188 4.751 4.640 -0.128 0.000 0.229 211 D C -2.303 174.005 176.300 0.015 0.000 1.337 211 D CA -1.245 52.752 54.000 -0.006 0.000 0.964 211 D CB 1.528 42.329 40.800 0.002 0.000 1.456 211 D HN 0.341 nan 8.370 nan 0.000 0.547 212 P HA 0.116 nan 4.420 nan 0.000 0.245 212 P C 0.191 177.505 177.300 0.024 0.000 1.212 212 P CA 0.241 63.342 63.100 0.002 0.000 0.774 212 P CB 0.613 32.291 31.700 -0.037 0.000 0.999 213 D N -0.570 119.849 120.400 0.031 0.000 2.339 213 D HA -0.021 4.542 4.640 -0.128 0.000 0.217 213 D C 1.870 178.223 176.300 0.088 0.000 1.050 213 D CA 0.543 54.571 54.000 0.047 0.000 0.856 213 D CB -0.014 40.804 40.800 0.031 0.000 0.922 213 D HN 0.226 nan 8.370 nan 0.000 0.518 214 S N -0.199 115.571 115.700 0.116 0.000 2.436 214 S HA 0.075 4.468 4.470 -0.128 0.000 0.228 214 S C 1.317 176.091 174.600 0.291 0.000 1.014 214 S CA -0.055 58.253 58.200 0.180 0.000 0.950 214 S CB 0.001 63.312 63.200 0.186 0.000 0.784 214 S HN 0.148 nan 8.310 nan 0.000 0.504 215 A N 2.029 125.006 122.820 0.262 0.000 2.396 215 A HA 0.520 4.763 4.320 -0.128 0.000 0.279 215 A C 0.105 177.844 177.584 0.259 0.000 1.165 215 A CA -0.392 51.831 52.037 0.310 0.000 0.824 215 A CB 0.139 19.183 19.000 0.074 0.000 1.100 215 A HN 0.475 nan 8.150 nan 0.000 0.516 216 K N 1.687 122.329 120.400 0.404 0.000 2.318 216 K HA 0.415 4.658 4.320 -0.128 0.000 0.249 216 K C -0.980 175.831 176.600 0.352 0.000 0.942 216 K CA -0.670 55.791 56.287 0.289 0.000 0.808 216 K CB 1.929 34.563 32.500 0.222 0.000 1.189 216 K HN 0.698 nan 8.250 nan 0.000 0.428 217 c N 2.318 121.058 118.600 0.234 0.000 2.653 217 c HA 0.201 4.694 4.570 -0.128 0.000 0.421 217 c C 1.085 175.274 174.090 0.164 0.000 1.334 217 c CA -0.647 55.809 56.329 0.212 0.000 1.885 217 c CB -0.644 41.950 42.510 0.140 0.000 2.645 217 c HN 0.809 nan 8.230 nan 0.000 0.601 218 A N 3.385 126.293 122.820 0.148 0.000 2.540 218 A HA 0.457 4.700 4.320 -0.128 0.000 0.239 218 A C 1.461 179.089 177.584 0.074 0.000 1.061 218 A CA 0.814 52.902 52.037 0.086 0.000 0.758 218 A CB -0.527 18.508 19.000 0.058 0.000 0.991 218 A HN 2.232 nan 8.150 nan 0.000 0.502 219 G N 1.411 110.246 108.800 0.059 0.000 2.990 219 G HA2 -0.375 3.508 3.960 -0.128 0.000 0.225 219 G HA3 -0.375 3.508 3.960 -0.128 0.000 0.225 219 G C 1.368 176.299 174.900 0.051 0.000 1.304 219 G CA 1.430 46.559 45.100 0.049 0.000 0.816 219 G HN 2.038 nan 8.290 nan 0.000 0.528 220 T N -1.593 112.997 114.554 0.060 0.000 3.051 220 T HA 0.182 4.455 4.350 -0.128 0.000 0.255 220 T C 1.312 176.050 174.700 0.062 0.000 1.085 220 T CA 1.126 63.259 62.100 0.056 0.000 1.109 220 T CB -0.133 68.768 68.868 0.056 0.000 0.921 220 T HN 0.990 nan 8.240 nan 0.000 0.488 221 N N 1.255 120.002 118.700 0.079 0.000 2.693 221 N HA -0.125 4.538 4.740 -0.128 0.000 0.249 221 N C -0.489 175.070 175.510 0.082 0.000 1.119 221 N CA 1.200 54.303 53.050 0.088 0.000 0.717 221 N CB -2.155 36.376 38.487 0.074 0.000 1.071 221 N HN 0.521 nan 8.380 nan 0.000 0.555 222 T N 1.723 116.324 114.554 0.078 0.000 2.913 222 T HA 0.304 4.577 4.350 -0.128 0.000 0.297 222 T C -2.200 172.548 174.700 0.080 0.000 1.029 222 T CA -0.724 61.416 62.100 0.067 0.000 1.104 222 T CB 1.219 70.122 68.868 0.058 0.000 0.964 222 T HN -0.041 nan 8.240 nan 0.000 0.532 223 P HA 0.137 nan 4.420 nan 0.000 0.271 223 P C 0.912 178.240 177.300 0.046 0.000 1.220 223 P CA -0.222 62.915 63.100 0.063 0.000 0.768 223 P CB 0.485 32.210 31.700 0.041 0.000 0.848 224 V N 4.680 124.618 119.914 0.039 0.000 2.324 224 V HA -0.293 3.750 4.120 -0.128 0.000 0.250 224 V C 2.380 178.459 176.094 -0.025 0.000 1.060 224 V CA 2.391 64.686 62.300 -0.010 0.000 1.042 224 V CB -1.119 30.624 31.823 -0.133 0.000 0.650 224 V HN 0.665 nan 8.190 nan 0.000 0.450 225 R N 1.333 121.818 120.500 -0.024 0.000 2.241 225 R HA -0.006 4.257 4.340 -0.128 0.000 0.224 225 R C 1.839 178.128 176.300 -0.019 0.000 1.101 225 R CA 1.494 57.576 56.100 -0.029 0.000 0.995 225 R CB -0.504 29.776 30.300 -0.033 0.000 0.870 225 R HN 0.421 nan 8.270 nan 0.000 0.463 226 A N 1.268 124.085 122.820 -0.005 0.000 2.238 226 A HA 0.239 4.482 4.320 -0.128 0.000 0.210 226 A C 0.649 178.237 177.584 0.005 0.000 1.179 226 A CA -0.277 51.760 52.037 -0.000 0.000 0.827 226 A CB 0.362 19.366 19.000 0.007 0.000 0.856 226 A HN 0.106 nan 8.150 nan 0.000 0.488 227 V N 2.446 122.365 119.914 0.008 0.000 2.599 227 V HA 0.178 4.221 4.120 -0.128 0.000 0.300 227 V C 1.088 177.189 176.094 0.012 0.000 1.034 227 V CA 0.620 62.930 62.300 0.016 0.000 1.115 227 V CB 0.578 32.415 31.823 0.022 0.000 0.934 227 V HN 0.595 nan 8.190 nan 0.000 0.485 228 T N 0.968 115.531 114.554 0.015 0.000 2.889 228 T HA 0.263 4.536 4.350 -0.128 0.000 0.291 228 T C 0.979 175.690 174.700 0.018 0.000 0.995 228 T CA -0.345 61.763 62.100 0.013 0.000 1.092 228 T CB 1.386 70.261 68.868 0.012 0.000 0.954 228 T HN 0.793 nan 8.240 nan 0.000 0.506 229 E N 1.906 122.117 120.200 0.018 0.000 2.097 229 E HA -0.218 4.055 4.350 -0.128 0.000 0.196 229 E C 2.186 178.799 176.600 0.022 0.000 1.000 229 E CA 1.394 57.808 56.400 0.023 0.000 0.804 229 E CB -0.502 29.212 29.700 0.023 0.000 0.740 229 E HN 0.888 nan 8.360 nan 0.000 0.454 230 A N 0.611 123.441 122.820 0.018 0.000 2.067 230 A HA -0.130 4.113 4.320 -0.128 0.000 0.219 230 A C 2.198 179.793 177.584 0.019 0.000 1.158 230 A CA 1.555 53.602 52.037 0.017 0.000 0.661 230 A CB -0.460 18.548 19.000 0.013 0.000 0.801 230 A HN 0.410 nan 8.150 nan 0.000 0.452 231 S N -0.537 115.176 115.700 0.021 0.000 2.561 231 S HA 0.040 4.433 4.470 -0.128 0.000 0.225 231 S C 0.975 175.592 174.600 0.028 0.000 0.977 231 S CA 0.728 58.942 58.200 0.024 0.000 0.926 231 S CB -0.939 62.276 63.200 0.025 0.000 0.769 231 S HN 0.722 nan 8.310 nan 0.000 0.533 232 T N -0.909 113.662 114.554 0.029 0.000 2.952 232 T HA 0.686 4.959 4.350 -0.128 0.000 0.286 232 T C -0.495 174.222 174.700 0.029 0.000 1.024 232 T CA -0.654 61.466 62.100 0.034 0.000 1.029 232 T CB 1.740 70.631 68.868 0.039 0.000 1.094 232 T HN 0.147 nan 8.240 nan 0.000 0.515 233 S N 1.033 116.751 115.700 0.030 0.000 2.546 233 S HA 0.536 4.930 4.470 -0.128 0.000 0.272 233 S C -2.392 172.223 174.600 0.025 0.000 1.140 233 S CA -1.445 56.770 58.200 0.025 0.000 0.920 233 S CB 2.006 65.219 63.200 0.022 0.000 1.083 233 S HN 0.609 nan 8.310 nan 0.000 0.476 234 P HA 0.053 nan 4.420 nan 0.000 0.237 234 P C 0.834 178.143 177.300 0.016 0.000 1.178 234 P CA 0.446 63.556 63.100 0.018 0.000 0.766 234 P CB -0.172 31.535 31.700 0.011 0.000 0.876 235 S N -1.198 114.511 115.700 0.016 0.000 2.605 235 S HA 0.181 4.574 4.470 -0.128 0.000 0.217 235 S C 1.006 175.616 174.600 0.017 0.000 0.958 235 S CA -0.212 57.997 58.200 0.014 0.000 0.919 235 S CB -0.509 62.698 63.200 0.012 0.000 0.780 235 S HN 0.097 nan 8.310 nan 0.000 0.507 236 K N 0.786 121.199 120.400 0.022 0.000 2.896 236 K HA 0.331 4.574 4.320 -0.128 0.000 0.210 236 K C -1.114 175.503 176.600 0.030 0.000 1.116 236 K CA -0.264 56.038 56.287 0.025 0.000 1.050 236 K CB 0.423 32.940 32.500 0.029 0.000 0.812 236 K HN 0.285 nan 8.250 nan 0.000 0.462 237 c N 3.127 121.743 118.600 0.026 0.000 2.787 237 c HA 0.323 4.816 4.570 -0.128 0.000 0.265 237 c C -1.181 172.922 174.090 0.022 0.000 1.190 237 c CA -1.506 54.840 56.329 0.028 0.000 1.616 237 c CB -1.006 41.520 42.510 0.027 0.000 1.732 237 c HN 0.527 nan 8.230 nan 0.000 0.433 238 P HA 0.000 nan 4.420 nan 0.000 0.216 238 P CA 0.000 63.110 63.100 0.017 0.000 0.800 238 P CB 0.000 31.709 31.700 0.016 0.000 0.726