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 1ep3_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQLQEMMTVV SQREVAYNIF EMVLKGTLVD EMDLPGQFLH LAVPNGAMLL DATA SEQUENCE RRPISISSWD KRAKTCTILY RIGDETTGTY KLSKLESGAK VDVMGPLGNG DATA SEQUENCE FPVAEVTSTD KILIIGGGIG VPPLYELAKQ LEKTGCQMTI LLGFASENVK DATA SEQUENCE ILENEFSNLK NVTLKIATDD GSYGTKGHVG MLMNEIDFEV DALYTCGAPA DATA SEQUENCE MLKAVAKKYD QLERLYISME SRMACGIGAC YACVEHDKED ESHALKVCED DATA SEQUENCE GPVFLGKQLS L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.576 174.600 -0.041 0.000 1.055 2 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 2 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 3 Q N 0.426 120.198 119.800 -0.047 0.000 2.408 3 Q HA 0.309 4.649 4.340 -0.000 0.000 0.205 3 Q C 0.610 176.566 176.000 -0.072 0.000 0.919 3 Q CA 0.735 56.503 55.803 -0.059 0.000 0.932 3 Q CB 0.264 28.966 28.738 -0.060 0.000 1.058 3 Q HN 0.486 nan 8.270 nan 0.000 0.517 4 L N -0.516 120.668 121.223 -0.065 0.000 2.766 4 L HA 0.230 4.570 4.340 -0.000 0.000 0.242 4 L C 0.155 176.987 176.870 -0.064 0.000 1.136 4 L CA 0.167 54.961 54.840 -0.077 0.000 0.933 4 L CB 0.532 42.547 42.059 -0.073 0.000 1.241 4 L HN -0.057 nan 8.230 nan 0.000 0.522 5 Q N 1.294 121.064 119.800 -0.050 0.000 2.320 5 Q HA 0.478 4.818 4.340 -0.000 0.000 0.272 5 Q C -1.622 174.356 176.000 -0.036 0.000 1.023 5 Q CA -0.176 55.604 55.803 -0.038 0.000 0.855 5 Q CB 3.028 31.750 28.738 -0.026 0.000 1.367 5 Q HN 0.299 nan 8.270 nan 0.000 0.406 6 E N 3.888 124.068 120.200 -0.033 0.000 2.380 6 E HA 0.243 4.593 4.350 -0.000 0.000 0.281 6 E C -1.002 175.583 176.600 -0.025 0.000 0.999 6 E CA -0.555 55.827 56.400 -0.030 0.000 0.800 6 E CB 1.112 30.791 29.700 -0.035 0.000 1.228 6 E HN 0.467 nan 8.360 nan 0.000 0.436 7 M N 4.448 124.035 119.600 -0.021 0.000 3.011 7 M HA 0.239 4.719 4.480 -0.000 0.000 0.292 7 M C 0.011 176.302 176.300 -0.016 0.000 1.440 7 M CA 0.408 55.697 55.300 -0.019 0.000 1.552 7 M CB -1.046 31.544 32.600 -0.016 0.000 1.187 7 M HN 0.602 nan 8.290 nan 0.000 0.520 8 M N 0.765 120.356 119.600 -0.016 0.000 2.184 8 M HA 0.106 4.586 4.480 -0.000 0.000 0.296 8 M C 0.515 176.811 176.300 -0.005 0.000 1.165 8 M CA 0.707 56.000 55.300 -0.011 0.000 1.175 8 M CB 0.205 32.799 32.600 -0.009 0.000 1.392 8 M HN 0.368 nan 8.290 nan 0.000 0.457 9 T N 1.008 115.563 114.554 0.001 0.000 2.797 9 T HA 0.410 4.760 4.350 -0.000 0.000 0.279 9 T C -0.494 174.214 174.700 0.013 0.000 0.991 9 T CA -0.704 61.399 62.100 0.005 0.000 0.979 9 T CB 1.358 70.229 68.868 0.004 0.000 0.943 9 T HN 0.354 nan 8.240 nan 0.000 0.444 10 V N 4.611 124.533 119.914 0.014 0.000 2.470 10 V HA 0.059 4.179 4.120 -0.000 0.000 0.276 10 V C 1.279 177.388 176.094 0.025 0.000 1.040 10 V CA 0.154 62.469 62.300 0.025 0.000 1.008 10 V CB 0.881 32.719 31.823 0.024 0.000 0.990 10 V HN 0.844 nan 8.190 nan 0.000 0.477 11 V N 3.735 123.668 119.914 0.032 0.000 2.500 11 V HA 0.083 4.203 4.120 -0.000 0.000 0.243 11 V C 0.858 176.969 176.094 0.029 0.000 1.039 11 V CA 1.466 63.783 62.300 0.028 0.000 1.053 11 V CB 0.380 32.222 31.823 0.032 0.000 0.695 11 V HN 0.990 nan 8.190 nan 0.000 0.463 12 S N -0.841 114.883 115.700 0.039 0.000 2.587 12 S HA 0.658 5.128 4.470 -0.000 0.000 0.269 12 S C -1.159 173.477 174.600 0.060 0.000 1.154 12 S CA -0.706 57.518 58.200 0.040 0.000 0.824 12 S CB 2.534 65.752 63.200 0.030 0.000 1.118 12 S HN 0.321 nan 8.310 nan 0.000 0.462 13 Q N 0.540 120.379 119.800 0.065 0.000 2.364 13 Q HA 0.600 4.940 4.340 -0.000 0.000 0.257 13 Q C -1.636 174.427 176.000 0.104 0.000 0.956 13 Q CA -0.535 55.331 55.803 0.106 0.000 0.924 13 Q CB 1.433 30.249 28.738 0.130 0.000 1.413 13 Q HN 0.988 nan 8.270 nan 0.000 0.418 14 R N 1.331 121.883 120.500 0.087 0.000 2.710 14 R HA 0.451 4.791 4.340 -0.000 0.000 0.270 14 R C -1.417 174.756 176.300 -0.212 0.000 1.021 14 R CA -1.045 55.049 56.100 -0.009 0.000 0.889 14 R CB 1.532 31.800 30.300 -0.054 0.000 1.243 14 R HN 0.562 nan 8.270 nan 0.000 0.464 15 E N 1.462 121.346 120.200 -0.528 0.000 2.223 15 E HA 0.142 4.492 4.350 -0.000 0.000 0.282 15 E C 0.465 176.770 176.600 -0.492 0.000 1.046 15 E CA -0.570 55.231 56.400 -0.999 0.000 0.857 15 E CB 1.362 30.327 29.700 -1.225 0.000 1.055 15 E HN 0.557 nan 8.360 nan 0.000 0.409 16 V N 1.409 121.080 119.914 -0.405 0.000 3.661 16 V HA 0.576 4.696 4.120 -0.000 0.000 0.271 16 V C 0.408 176.360 176.094 -0.237 0.000 1.315 16 V CA 0.463 62.609 62.300 -0.257 0.000 1.072 16 V CB -0.114 31.593 31.823 -0.193 0.000 0.830 16 V HN 0.564 nan 8.190 nan 0.000 0.443 17 A N -1.009 121.651 122.820 -0.267 0.000 2.581 17 A HA 0.644 4.964 4.320 -0.000 0.000 0.290 17 A C -1.291 176.195 177.584 -0.164 0.000 1.119 17 A CA -0.734 51.190 52.037 -0.188 0.000 0.670 17 A CB 0.426 19.321 19.000 -0.176 0.000 1.280 17 A HN 0.370 nan 8.150 nan 0.000 0.425 18 Y N 1.985 122.188 120.300 -0.162 0.000 2.802 18 Y HA 0.078 4.628 4.550 -0.000 0.000 0.351 18 Y C 1.006 176.860 175.900 -0.075 0.000 1.237 18 Y CA 1.755 59.788 58.100 -0.111 0.000 1.599 18 Y CB -0.853 37.566 38.460 -0.069 0.000 1.214 18 Y HN 0.828 nan 8.280 nan 0.000 0.520 19 N N 3.423 121.744 118.700 -0.633 0.000 2.741 19 N HA -0.265 4.475 4.740 -0.000 0.000 0.251 19 N C -1.141 174.282 175.510 -0.145 0.000 1.112 19 N CA 0.676 53.487 53.050 -0.398 0.000 0.750 19 N CB -0.961 37.185 38.487 -0.568 0.000 1.119 19 N HN 0.506 nan 8.380 nan 0.000 0.561 20 I N 1.136 121.553 120.570 -0.256 0.000 2.382 20 I HA 0.366 4.536 4.170 -0.000 0.000 0.286 20 I C -0.481 175.417 176.117 -0.365 0.000 1.002 20 I CA -0.562 60.626 61.300 -0.187 0.000 1.135 20 I CB 0.721 38.640 38.000 -0.135 0.000 1.288 20 I HN -0.137 nan 8.210 nan 0.000 0.448 21 F N 3.988 123.659 119.950 -0.465 0.000 2.458 21 F HA 0.420 4.947 4.527 -0.000 0.000 0.330 21 F C 0.428 176.058 175.800 -0.284 0.000 1.082 21 F CA -0.846 56.900 58.000 -0.425 0.000 0.995 21 F CB 1.484 40.138 39.000 -0.576 0.000 1.170 21 F HN 0.374 nan 8.300 nan 0.000 0.478 22 E N 3.980 124.195 120.200 0.025 0.000 2.129 22 E HA 0.405 4.755 4.350 -0.000 0.000 0.268 22 E C -1.261 175.424 176.600 0.142 0.000 0.900 22 E CA -0.588 55.858 56.400 0.077 0.000 0.755 22 E CB 1.113 30.816 29.700 0.005 0.000 1.117 22 E HN 0.715 nan 8.360 nan 0.000 0.410 23 M N 5.012 124.740 119.600 0.213 0.000 2.364 23 M HA 0.409 4.889 4.480 -0.000 0.000 0.334 23 M C -1.664 174.716 176.300 0.134 0.000 1.107 23 M CA -0.878 54.536 55.300 0.190 0.000 0.988 23 M CB 1.579 34.332 32.600 0.255 0.000 1.673 23 M HN 0.335 nan 8.290 nan 0.000 0.441 24 V N 6.393 126.366 119.914 0.098 0.000 2.384 24 V HA 0.475 4.595 4.120 -0.000 0.000 0.287 24 V C -0.491 175.644 176.094 0.069 0.000 1.020 24 V CA -0.602 61.747 62.300 0.082 0.000 0.850 24 V CB 1.482 33.343 31.823 0.063 0.000 0.987 24 V HN 0.799 nan 8.190 nan 0.000 0.436 25 L N 4.794 126.058 121.223 0.069 0.000 2.329 25 L HA 0.645 4.985 4.340 -0.000 0.000 0.279 25 L C -0.197 176.698 176.870 0.042 0.000 1.014 25 L CA -0.560 54.309 54.840 0.048 0.000 0.814 25 L CB 2.006 44.089 42.059 0.041 0.000 1.257 25 L HN 0.526 nan 8.230 nan 0.000 0.424 26 K N 1.662 122.078 120.400 0.026 0.000 2.292 26 K HA 0.821 5.141 4.320 -0.000 0.000 0.257 26 K C -0.666 175.936 176.600 0.004 0.000 0.940 26 K CA -0.399 55.900 56.287 0.019 0.000 0.811 26 K CB 2.002 34.514 32.500 0.019 0.000 1.120 26 K HN 0.784 nan 8.250 nan 0.000 0.428 27 G N 0.276 109.074 108.800 -0.005 0.000 2.368 27 G HA2 0.052 4.012 3.960 -0.000 0.000 0.293 27 G HA3 0.052 4.012 3.960 -0.000 0.000 0.293 27 G C 0.363 175.244 174.900 -0.033 0.000 1.467 27 G CA -0.227 44.862 45.100 -0.018 0.000 0.804 27 G HN 0.503 nan 8.290 nan 0.000 0.535 28 T N -0.682 113.849 114.554 -0.038 0.000 3.007 28 T HA -0.030 4.320 4.350 -0.000 0.000 0.270 28 T C 2.284 176.940 174.700 -0.073 0.000 1.107 28 T CA 1.310 63.380 62.100 -0.049 0.000 1.118 28 T CB -0.241 68.601 68.868 -0.043 0.000 0.889 28 T HN 0.319 nan 8.240 nan 0.000 0.506 29 L N 0.657 121.834 121.223 -0.078 0.000 2.191 29 L HA 0.001 4.341 4.340 -0.000 0.000 0.212 29 L C 2.856 179.631 176.870 -0.158 0.000 1.103 29 L CA 0.654 55.429 54.840 -0.109 0.000 0.769 29 L CB -0.740 41.260 42.059 -0.097 0.000 0.908 29 L HN 0.227 nan 8.230 nan 0.000 0.438 30 V N 0.318 120.146 119.914 -0.143 0.000 2.392 30 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 30 V C 2.061 177.981 176.094 -0.291 0.000 1.059 30 V CA 2.183 64.356 62.300 -0.212 0.000 1.051 30 V CB -0.318 31.443 31.823 -0.103 0.000 0.658 30 V HN 0.485 nan 8.190 nan 0.000 0.455 31 D N -0.082 120.207 120.400 -0.184 0.000 2.182 31 D HA -0.187 4.453 4.640 -0.000 0.000 0.201 31 D C 1.978 178.156 176.300 -0.204 0.000 0.986 31 D CA 1.705 55.607 54.000 -0.163 0.000 0.847 31 D CB -0.150 40.590 40.800 -0.100 0.000 0.942 31 D HN 0.677 nan 8.370 nan 0.000 0.467 32 E N -0.229 119.839 120.200 -0.219 0.000 2.502 32 E HA 0.043 4.393 4.350 -0.000 0.000 0.194 32 E C 0.670 177.087 176.600 -0.305 0.000 1.062 32 E CA -0.095 56.176 56.400 -0.214 0.000 0.867 32 E CB 0.206 29.803 29.700 -0.171 0.000 0.888 32 E HN 0.321 nan 8.360 nan 0.000 0.510 33 M N 0.297 119.599 119.600 -0.497 0.000 2.228 33 M HA 0.043 4.523 4.480 -0.000 0.000 0.326 33 M C 0.562 176.482 176.300 -0.634 0.000 1.122 33 M CA 0.716 55.545 55.300 -0.785 0.000 1.161 33 M CB 0.782 32.456 32.600 -1.543 0.000 1.437 33 M HN -0.084 nan 8.290 nan 0.000 0.465 34 D N 0.093 120.235 120.400 -0.430 0.000 2.151 34 D HA 0.186 4.826 4.640 -0.000 0.000 0.260 34 D C -0.776 175.697 176.300 0.289 0.000 1.358 34 D CA -0.002 54.003 54.000 0.009 0.000 1.309 34 D CB 0.196 40.981 40.800 -0.024 0.000 2.149 34 D HN 0.444 nan 8.370 nan 0.000 0.379 35 L N 2.962 124.293 121.223 0.181 0.000 2.334 35 L HA 0.518 4.858 4.340 -0.000 0.000 0.277 35 L C -2.010 175.070 176.870 0.350 0.000 1.075 35 L CA -1.729 53.246 54.840 0.225 0.000 0.804 35 L CB 1.446 43.565 42.059 0.100 0.000 1.174 35 L HN 0.160 nan 8.230 nan 0.000 0.438 36 P HA 0.163 nan 4.420 nan 0.000 0.275 36 P C 0.477 177.988 177.300 0.353 0.000 1.228 36 P CA 0.197 63.501 63.100 0.339 0.000 0.786 36 P CB 1.547 33.363 31.700 0.194 0.000 0.927 37 G N 0.749 109.730 108.800 0.302 0.000 2.218 37 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 37 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 37 G C 0.200 175.122 174.900 0.037 0.000 0.994 37 G CA -0.364 44.760 45.100 0.040 0.000 0.637 37 G HN 0.582 nan 8.290 nan 0.000 0.505 38 Q N -0.329 119.536 119.800 0.109 0.000 2.396 38 Q HA 0.626 4.966 4.340 -0.000 0.000 0.221 38 Q C 0.263 176.376 176.000 0.190 0.000 1.025 38 Q CA 0.129 55.982 55.803 0.084 0.000 0.946 38 Q CB 0.655 29.375 28.738 -0.030 0.000 1.224 38 Q HN 0.698 nan 8.270 nan 0.000 0.539 39 F N -1.693 118.247 119.950 -0.016 0.000 2.691 39 F HA 0.720 5.247 4.527 -0.000 0.000 0.334 39 F C -1.558 174.245 175.800 0.004 0.000 1.107 39 F CA -1.336 56.670 58.000 0.011 0.000 0.991 39 F CB 0.779 39.780 39.000 0.002 0.000 1.400 39 F HN 0.237 nan 8.300 nan 0.000 0.503 40 L N 1.180 122.483 121.223 0.133 0.000 2.362 40 L HA 0.418 4.758 4.340 -0.000 0.000 0.271 40 L C -1.347 175.675 176.870 0.254 0.000 1.002 40 L CA -0.961 53.897 54.840 0.031 0.000 0.818 40 L CB 1.696 43.782 42.059 0.046 0.000 1.298 40 L HN 0.667 nan 8.230 nan 0.000 0.420 41 H N 3.104 122.192 119.070 0.030 0.000 2.661 41 H HA 0.482 5.038 4.556 -0.000 0.000 0.290 41 H C -1.101 174.240 175.328 0.020 0.000 1.082 41 H CA -0.556 55.549 56.048 0.096 0.000 1.234 41 H CB 0.658 30.467 29.762 0.078 0.000 1.387 41 H HN 0.186 nan 8.280 nan 0.000 0.476 42 L N 3.493 124.715 121.223 -0.002 0.000 2.275 42 L HA 0.490 4.830 4.340 -0.000 0.000 0.288 42 L C 0.517 177.305 176.870 -0.138 0.000 1.046 42 L CA -0.602 54.191 54.840 -0.078 0.000 0.805 42 L CB 1.024 43.023 42.059 -0.099 0.000 1.193 42 L HN 0.657 nan 8.230 nan 0.000 0.426 43 A N 3.697 126.451 122.820 -0.110 0.000 2.366 43 A HA 0.581 4.901 4.320 -0.000 0.000 0.272 43 A C -0.076 177.458 177.584 -0.083 0.000 1.135 43 A CA -0.461 51.514 52.037 -0.103 0.000 0.804 43 A CB 0.329 19.284 19.000 -0.075 0.000 1.064 43 A HN 0.456 nan 8.150 nan 0.000 0.499 44 V N 4.903 124.771 119.914 -0.076 0.000 2.614 44 V HA 0.213 4.333 4.120 -0.000 0.000 0.291 44 V C -1.426 174.645 176.094 -0.039 0.000 1.049 44 V CA -0.854 61.413 62.300 -0.056 0.000 1.038 44 V CB 1.257 33.056 31.823 -0.041 0.000 0.980 44 V HN 0.871 nan 8.190 nan 0.000 0.481 45 P HA 0.087 nan 4.420 nan 0.000 0.238 45 P C -0.487 176.807 177.300 -0.011 0.000 1.714 45 P CA 0.251 63.338 63.100 -0.021 0.000 0.908 45 P CB -0.022 31.665 31.700 -0.021 0.000 1.893 46 N N 0.073 118.765 118.700 -0.012 0.000 2.425 46 N HA 0.198 4.938 4.740 -0.000 0.000 0.289 46 N C 1.128 176.632 175.510 -0.010 0.000 1.074 46 N CA -0.359 52.687 53.050 -0.006 0.000 0.905 46 N CB 1.526 40.014 38.487 0.000 0.000 1.586 46 N HN -0.019 nan 8.380 nan 0.000 0.490 47 G N 1.748 110.543 108.800 -0.008 0.000 2.509 47 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.218 47 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.218 47 G C 1.009 175.904 174.900 -0.008 0.000 1.124 47 G CA 0.956 46.050 45.100 -0.009 0.000 0.776 47 G HN 0.661 nan 8.290 nan 0.000 0.547 48 A N -0.222 122.594 122.820 -0.007 0.000 2.218 48 A HA 0.528 4.848 4.320 -0.000 0.000 0.209 48 A C 1.143 178.722 177.584 -0.009 0.000 1.168 48 A CA 0.047 52.080 52.037 -0.007 0.000 0.804 48 A CB -0.047 18.949 19.000 -0.005 0.000 0.834 48 A HN 0.340 nan 8.150 nan 0.000 0.482 49 M N 0.795 120.388 119.600 -0.012 0.000 2.065 49 M HA 0.335 4.815 4.480 -0.000 0.000 0.332 49 M C -0.015 176.269 176.300 -0.025 0.000 0.988 49 M CA -0.082 55.208 55.300 -0.016 0.000 0.944 49 M CB 1.164 33.755 32.600 -0.016 0.000 1.357 49 M HN 0.159 nan 8.290 nan 0.000 0.388 50 L N 1.560 122.770 121.223 -0.022 0.000 2.270 50 L HA 0.158 4.498 4.340 -0.000 0.000 0.210 50 L C 0.627 177.472 176.870 -0.042 0.000 1.104 50 L CA 0.501 55.325 54.840 -0.027 0.000 0.804 50 L CB -0.051 41.999 42.059 -0.014 0.000 0.937 50 L HN 0.556 nan 8.230 nan 0.000 0.450 51 L N 0.797 121.994 121.223 -0.042 0.000 2.367 51 L HA 0.183 4.523 4.340 -0.000 0.000 0.275 51 L C 0.451 177.236 176.870 -0.141 0.000 1.129 51 L CA -0.173 54.629 54.840 -0.064 0.000 0.839 51 L CB 0.624 42.669 42.059 -0.022 0.000 1.133 51 L HN 0.129 nan 8.230 nan 0.000 0.453 52 R N 2.004 122.321 120.500 -0.305 0.000 2.582 52 R HA 0.287 4.627 4.340 -0.000 0.000 0.271 52 R C -0.481 175.581 176.300 -0.397 0.000 1.078 52 R CA -0.744 55.052 56.100 -0.506 0.000 1.127 52 R CB 0.575 30.256 30.300 -1.031 0.000 1.038 52 R HN 0.335 nan 8.270 nan 0.000 0.500 53 R N 2.991 123.369 120.500 -0.205 0.000 2.207 53 R HA 0.235 4.575 4.340 -0.000 0.000 0.334 53 R C -2.264 174.105 176.300 0.115 0.000 1.013 53 R CA -2.187 53.890 56.100 -0.038 0.000 0.858 53 R CB 0.794 31.054 30.300 -0.067 0.000 1.094 53 R HN 0.386 nan 8.270 nan 0.000 0.457 54 P HA 0.162 nan 4.420 nan 0.000 0.281 54 P C -0.686 176.707 177.300 0.154 0.000 1.286 54 P CA 0.001 63.282 63.100 0.303 0.000 0.772 54 P CB 0.970 32.686 31.700 0.027 0.000 0.862 55 I N 2.090 122.798 120.570 0.231 0.000 2.447 55 I HA 0.166 4.336 4.170 -0.000 0.000 0.287 55 I C 0.640 176.899 176.117 0.236 0.000 1.023 55 I CA -0.690 60.709 61.300 0.164 0.000 1.083 55 I CB 1.684 39.729 38.000 0.074 0.000 1.245 55 I HN 0.208 nan 8.210 nan 0.000 0.434 56 S N 6.156 121.984 115.700 0.213 0.000 2.563 56 S HA 0.307 4.777 4.470 -0.000 0.000 0.284 56 S C 0.376 175.116 174.600 0.234 0.000 1.331 56 S CA -0.214 58.131 58.200 0.242 0.000 1.047 56 S CB 0.449 63.774 63.200 0.209 0.000 0.859 56 S HN 0.333 nan 8.310 nan 0.000 0.514 57 I N 2.456 123.174 120.570 0.248 0.000 2.396 57 I HA 0.080 4.250 4.170 -0.000 0.000 0.289 57 I C 1.377 177.646 176.117 0.254 0.000 1.056 57 I CA -0.068 61.385 61.300 0.256 0.000 1.365 57 I CB 1.272 39.460 38.000 0.313 0.000 1.407 57 I HN 0.663 nan 8.210 nan 0.000 0.509 58 S N 4.044 119.880 115.700 0.226 0.000 2.406 58 S HA 0.022 4.492 4.470 -0.000 0.000 0.224 58 S C 0.614 175.312 174.600 0.164 0.000 1.030 58 S CA 0.898 59.224 58.200 0.209 0.000 0.958 58 S CB 0.132 63.447 63.200 0.191 0.000 0.811 58 S HN 0.887 nan 8.310 nan 0.000 0.489 59 S N -1.407 114.377 115.700 0.140 0.000 2.656 59 S HA 0.559 5.029 4.470 -0.000 0.000 0.265 59 S C -1.740 172.933 174.600 0.121 0.000 1.110 59 S CA -0.610 57.550 58.200 -0.068 0.000 0.821 59 S CB 0.150 63.310 63.200 -0.066 0.000 1.099 59 S HN 0.795 nan 8.310 nan 0.000 0.471 60 W N 0.223 121.522 121.300 -0.002 0.000 3.074 60 W HA 0.811 5.471 4.660 -0.000 0.000 0.332 60 W C -2.225 174.287 176.519 -0.013 0.000 1.253 60 W CA -0.480 56.866 57.345 0.001 0.000 1.180 60 W CB 0.667 30.123 29.460 -0.005 0.000 1.445 60 W HN 0.715 nan 8.180 nan 0.000 0.573 61 D N 1.753 122.346 120.400 0.322 0.000 2.420 61 D HA 0.220 4.860 4.640 -0.000 0.000 0.255 61 D C 0.556 176.986 176.300 0.217 0.000 1.185 61 D CA -0.431 53.686 54.000 0.195 0.000 0.904 61 D CB 1.362 42.221 40.800 0.099 0.000 1.102 61 D HN 0.439 nan 8.370 nan 0.000 0.534 62 K N 2.199 122.760 120.400 0.268 0.000 1.988 62 K HA -0.244 4.076 4.320 -0.000 0.000 0.221 62 K C 1.808 178.455 176.600 0.079 0.000 1.053 62 K CA 1.419 57.799 56.287 0.154 0.000 0.959 62 K CB -0.375 32.210 32.500 0.141 0.000 0.728 62 K HN 0.174 nan 8.250 nan 0.000 0.447 63 R N 1.071 121.610 120.500 0.065 0.000 2.113 63 R HA -0.116 4.224 4.340 -0.000 0.000 0.244 63 R C 2.107 178.428 176.300 0.036 0.000 1.142 63 R CA 2.112 58.235 56.100 0.039 0.000 0.953 63 R CB -1.052 29.267 30.300 0.031 0.000 0.860 63 R HN 0.349 nan 8.270 nan 0.000 0.438 64 A N -0.052 122.796 122.820 0.047 0.000 2.014 64 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 64 A C 0.262 177.870 177.584 0.039 0.000 1.163 64 A CA 1.226 53.287 52.037 0.041 0.000 0.652 64 A CB -0.044 18.984 19.000 0.047 0.000 0.808 64 A HN 0.370 nan 8.150 nan 0.000 0.449 65 K N -0.100 120.328 120.400 0.047 0.000 3.218 65 K HA -0.122 4.198 4.320 -0.000 0.000 0.276 65 K C -0.043 176.580 176.600 0.038 0.000 1.173 65 K CA 1.201 57.505 56.287 0.029 0.000 0.812 65 K CB -2.938 29.568 32.500 0.010 0.000 1.275 65 K HN 0.903 nan 8.250 nan 0.000 0.504 66 T N -2.345 112.254 114.554 0.075 0.000 2.906 66 T HA 0.746 5.096 4.350 -0.000 0.000 0.295 66 T C 0.374 175.164 174.700 0.149 0.000 1.061 66 T CA -0.401 61.750 62.100 0.086 0.000 1.000 66 T CB 2.646 71.559 68.868 0.076 0.000 1.103 66 T HN 0.427 nan 8.240 nan 0.000 0.486 67 C N 0.338 119.723 119.300 0.142 0.000 2.779 67 C HA 0.957 5.417 4.460 -0.000 0.000 0.314 67 C C -0.136 174.952 174.990 0.162 0.000 1.231 67 C CA -0.598 58.546 59.018 0.209 0.000 1.652 67 C CB 0.958 28.810 27.740 0.187 0.000 2.198 67 C HN 1.051 nan 8.230 nan 0.000 0.483 68 T N 2.259 116.921 114.554 0.181 0.000 2.893 68 T HA 0.765 5.115 4.350 -0.000 0.000 0.291 68 T C -0.459 174.344 174.700 0.171 0.000 1.028 68 T CA -0.302 61.889 62.100 0.152 0.000 0.995 68 T CB 1.276 70.220 68.868 0.127 0.000 1.051 68 T HN 0.970 nan 8.240 nan 0.000 0.470 69 I N -0.318 120.358 120.570 0.176 0.000 2.769 69 I HA 0.664 4.834 4.170 -0.000 0.000 0.298 69 I C -1.652 174.615 176.117 0.249 0.000 1.128 69 I CA -1.305 60.123 61.300 0.212 0.000 1.031 69 I CB 1.891 40.016 38.000 0.208 0.000 1.235 69 I HN 0.264 nan 8.210 nan 0.000 0.423 70 L N 5.856 127.227 121.223 0.247 0.000 2.343 70 L HA 0.529 4.869 4.340 -0.000 0.000 0.278 70 L C -1.168 175.875 176.870 0.288 0.000 0.996 70 L CA -0.488 54.475 54.840 0.205 0.000 0.831 70 L CB 1.184 43.321 42.059 0.129 0.000 1.232 70 L HN 0.787 nan 8.230 nan 0.000 0.413 71 Y N 1.420 121.795 120.300 0.124 0.000 2.524 71 Y HA 0.694 5.244 4.550 -0.000 0.000 0.347 71 Y C -0.438 175.544 175.900 0.137 0.000 1.005 71 Y CA -1.431 56.740 58.100 0.119 0.000 1.025 71 Y CB 1.279 39.798 38.460 0.098 0.000 1.275 71 Y HN 0.568 nan 8.280 nan 0.000 0.460 72 R N 4.260 124.863 120.500 0.171 0.000 2.357 72 R HA 0.651 4.991 4.340 -0.000 0.000 0.296 72 R C -0.543 175.846 176.300 0.148 0.000 1.052 72 R CA -0.628 55.529 56.100 0.095 0.000 0.988 72 R CB 0.679 31.042 30.300 0.105 0.000 1.025 72 R HN 0.959 nan 8.270 nan 0.000 0.469 73 I N 0.557 121.181 120.570 0.089 0.000 2.822 73 I HA 0.701 4.871 4.170 -0.000 0.000 0.312 73 I C 0.273 176.454 176.117 0.107 0.000 1.011 73 I CA -0.884 60.487 61.300 0.118 0.000 1.105 73 I CB 1.972 40.001 38.000 0.048 0.000 1.291 73 I HN 0.636 nan 8.210 nan 0.000 0.474 74 G N 2.129 111.005 108.800 0.127 0.000 2.782 74 G HA2 0.405 4.365 3.960 -0.000 0.000 0.201 74 G HA3 0.405 4.365 3.960 -0.000 0.000 0.201 74 G C -0.945 174.011 174.900 0.093 0.000 1.374 74 G CA -0.261 44.892 45.100 0.090 0.000 1.039 74 G HN 0.872 nan 8.290 nan 0.000 0.576 75 D N -1.350 119.052 120.400 0.003 0.000 2.414 75 D HA 0.093 4.733 4.640 -0.000 0.000 0.259 75 D C 1.486 177.524 176.300 -0.437 0.000 1.269 75 D CA -0.066 53.867 54.000 -0.113 0.000 1.028 75 D CB 0.268 41.007 40.800 -0.103 0.000 1.093 75 D HN 0.444 nan 8.370 nan 0.000 0.545 76 E N -0.790 118.925 120.200 -0.808 0.000 2.396 76 E HA -0.210 4.140 4.350 -0.000 0.000 0.200 76 E C 1.201 177.434 176.600 -0.611 0.000 1.023 76 E CA 1.574 57.147 56.400 -1.379 0.000 0.857 76 E CB -1.096 28.106 29.700 -0.831 0.000 0.775 76 E HN 0.629 nan 8.360 nan 0.000 0.525 77 T N -1.553 112.811 114.554 -0.317 0.000 3.086 77 T HA 0.057 4.407 4.350 -0.000 0.000 0.250 77 T C 0.966 175.619 174.700 -0.077 0.000 1.074 77 T CA 0.260 62.270 62.100 -0.150 0.000 0.988 77 T CB -0.230 68.580 68.868 -0.097 0.000 0.988 77 T HN 0.255 nan 8.240 nan 0.000 0.530 78 T N -1.927 112.591 114.554 -0.060 0.000 2.902 78 T HA 0.627 4.977 4.350 -0.000 0.000 0.280 78 T C 1.642 176.380 174.700 0.063 0.000 0.992 78 T CA -0.154 61.957 62.100 0.018 0.000 1.015 78 T CB 1.338 70.235 68.868 0.048 0.000 1.044 78 T HN 0.066 nan 8.240 nan 0.000 0.520 79 G N 0.452 109.281 108.800 0.048 0.000 2.394 79 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.215 79 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.215 79 G C 1.643 176.576 174.900 0.054 0.000 1.165 79 G CA 1.122 46.244 45.100 0.037 0.000 0.784 79 G HN 0.980 nan 8.290 nan 0.000 0.535 80 T N -1.421 113.183 114.554 0.083 0.000 2.759 80 T HA -0.265 4.085 4.350 -0.000 0.000 0.269 80 T C 2.121 176.912 174.700 0.152 0.000 1.042 80 T CA 1.442 63.631 62.100 0.147 0.000 1.140 80 T CB -0.565 68.460 68.868 0.262 0.000 0.864 80 T HN 0.311 nan 8.240 nan 0.000 0.455 81 Y N 2.627 122.921 120.300 -0.010 0.000 2.128 81 Y HA -0.111 4.439 4.550 -0.000 0.000 0.284 81 Y C 2.371 178.211 175.900 -0.101 0.000 1.154 81 Y CA 1.646 59.697 58.100 -0.081 0.000 1.149 81 Y CB -0.287 38.143 38.460 -0.049 0.000 0.976 81 Y HN 0.135 nan 8.280 nan 0.000 0.505 82 K N -0.076 120.417 120.400 0.155 0.000 2.147 82 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 82 K C 2.026 178.589 176.600 -0.061 0.000 1.049 82 K CA 1.514 57.832 56.287 0.052 0.000 0.936 82 K CB -0.227 32.323 32.500 0.083 0.000 0.722 82 K HN 0.376 nan 8.250 nan 0.000 0.446 83 L N 0.925 122.118 121.223 -0.051 0.000 2.109 83 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 83 L C 2.486 179.314 176.870 -0.071 0.000 1.086 83 L CA 1.145 55.952 54.840 -0.055 0.000 0.760 83 L CB -0.492 41.510 42.059 -0.096 0.000 0.910 83 L HN 0.247 nan 8.230 nan 0.000 0.437 84 S N -0.865 114.700 115.700 -0.224 0.000 2.500 84 S HA -0.114 4.356 4.470 -0.000 0.000 0.239 84 S C 1.809 176.115 174.600 -0.489 0.000 0.989 84 S CA 0.592 58.400 58.200 -0.653 0.000 0.951 84 S CB -0.175 62.054 63.200 -1.619 0.000 0.759 84 S HN 0.279 nan 8.310 nan 0.000 0.523 85 K N 1.005 121.206 120.400 -0.332 0.000 2.305 85 K HA 0.292 4.612 4.320 -0.000 0.000 0.199 85 K C 0.642 177.182 176.600 -0.101 0.000 1.047 85 K CA -0.032 56.126 56.287 -0.215 0.000 0.976 85 K CB -0.527 31.858 32.500 -0.191 0.000 0.765 85 K HN 0.473 nan 8.250 nan 0.000 0.474 86 L N 2.591 123.769 121.223 -0.076 0.000 2.540 86 L HA -0.042 4.298 4.340 -0.000 0.000 0.276 86 L C 0.661 177.527 176.870 -0.007 0.000 1.212 86 L CA 0.526 55.348 54.840 -0.031 0.000 0.893 86 L CB 0.110 42.158 42.059 -0.018 0.000 1.138 86 L HN 0.116 nan 8.230 nan 0.000 0.491 87 E N 1.403 121.602 120.200 -0.001 0.000 2.285 87 E HA 0.273 4.623 4.350 -0.000 0.000 0.254 87 E C -0.578 176.030 176.600 0.014 0.000 1.011 87 E CA -0.904 55.503 56.400 0.011 0.000 0.873 87 E CB 1.328 31.032 29.700 0.006 0.000 1.229 87 E HN 0.509 nan 8.360 nan 0.000 0.422 88 S N -0.536 115.174 115.700 0.017 0.000 2.552 88 S HA 0.252 4.722 4.470 -0.000 0.000 0.289 88 S C 1.005 175.611 174.600 0.010 0.000 1.304 88 S CA 1.160 59.369 58.200 0.016 0.000 1.063 88 S CB -0.281 62.928 63.200 0.015 0.000 0.848 88 S HN 0.796 nan 8.310 nan 0.000 0.499 89 G N 2.843 111.649 108.800 0.010 0.000 2.258 89 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.233 89 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.233 89 G C 0.339 175.241 174.900 0.003 0.000 1.006 89 G CA 0.080 45.184 45.100 0.006 0.000 0.620 89 G HN 1.435 nan 8.290 nan 0.000 0.511 90 A N 0.485 123.307 122.820 0.003 0.000 2.406 90 A HA 0.596 4.916 4.320 -0.000 0.000 0.243 90 A C 0.497 178.080 177.584 -0.002 0.000 1.082 90 A CA 0.455 52.492 52.037 -0.001 0.000 0.786 90 A CB 0.405 19.404 19.000 -0.003 0.000 1.029 90 A HN 0.234 nan 8.150 nan 0.000 0.495 91 K N 0.371 120.767 120.400 -0.006 0.000 2.164 91 K HA 0.601 4.921 4.320 -0.000 0.000 0.258 91 K C -1.262 175.330 176.600 -0.014 0.000 0.951 91 K CA -0.495 55.787 56.287 -0.009 0.000 0.844 91 K CB 1.851 34.345 32.500 -0.010 0.000 1.099 91 K HN 0.355 nan 8.250 nan 0.000 0.435 92 V N 1.911 121.816 119.914 -0.016 0.000 2.483 92 V HA 0.086 4.206 4.120 -0.000 0.000 0.297 92 V C -0.388 175.690 176.094 -0.027 0.000 1.027 92 V CA -1.033 61.252 62.300 -0.025 0.000 0.855 92 V CB 1.899 33.706 31.823 -0.027 0.000 0.995 92 V HN 0.638 nan 8.190 nan 0.000 0.424 93 D N 4.106 124.487 120.400 -0.032 0.000 2.342 93 D HA 0.225 4.865 4.640 -0.000 0.000 0.260 93 D C -0.529 175.751 176.300 -0.033 0.000 1.278 93 D CA 0.412 54.394 54.000 -0.031 0.000 0.910 93 D CB 1.204 41.984 40.800 -0.033 0.000 1.079 93 D HN 0.257 nan 8.370 nan 0.000 0.496 94 V N 5.309 125.207 119.914 -0.027 0.000 2.581 94 V HA 0.403 4.523 4.120 -0.000 0.000 0.303 94 V C 0.416 176.497 176.094 -0.023 0.000 1.041 94 V CA -0.738 61.548 62.300 -0.023 0.000 0.907 94 V CB 1.923 33.730 31.823 -0.026 0.000 0.994 94 V HN 0.512 nan 8.190 nan 0.000 0.442 95 M N 3.457 123.053 119.600 -0.007 0.000 2.181 95 M HA 0.742 5.222 4.480 -0.000 0.000 0.323 95 M C 0.187 176.439 176.300 -0.079 0.000 1.004 95 M CA 0.017 55.307 55.300 -0.017 0.000 0.941 95 M CB 1.755 34.386 32.600 0.051 0.000 1.579 95 M HN 0.997 nan 8.290 nan 0.000 0.427 96 G N 3.993 112.717 108.800 -0.126 0.000 2.356 96 G HA2 0.166 4.126 3.960 -0.000 0.000 0.288 96 G HA3 0.166 4.126 3.960 -0.000 0.000 0.288 96 G C -3.510 171.283 174.900 -0.178 0.000 1.302 96 G CA -0.986 43.992 45.100 -0.204 0.000 0.887 96 G HN 0.386 nan 8.290 nan 0.000 0.521 97 P HA 0.524 nan 4.420 nan 0.000 0.272 97 P C -0.528 176.568 177.300 -0.339 0.000 1.223 97 P CA 0.001 62.943 63.100 -0.264 0.000 0.784 97 P CB 1.186 32.740 31.700 -0.243 0.000 0.923 98 L N 0.771 121.670 121.223 -0.540 0.000 2.333 98 L HA 0.756 5.096 4.340 -0.000 0.000 0.263 98 L C 0.695 177.282 176.870 -0.471 0.000 1.014 98 L CA -0.620 53.832 54.840 -0.646 0.000 0.820 98 L CB 1.833 43.215 42.059 -1.128 0.000 1.352 98 L HN 0.753 nan 8.230 nan 0.000 0.421 99 G N 1.281 109.959 108.800 -0.204 0.000 2.781 99 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.683 99 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.683 99 G C -1.028 173.826 174.900 -0.077 0.000 1.390 99 G CA -0.795 44.295 45.100 -0.018 0.000 0.850 99 G HN 0.649 nan 8.290 nan 0.000 0.557 100 N N 0.782 119.414 118.700 -0.113 0.000 2.414 100 N HA 0.565 5.305 4.740 -0.000 0.000 0.256 100 N C 0.943 176.339 175.510 -0.191 0.000 1.029 100 N CA 0.873 53.838 53.050 -0.141 0.000 0.948 100 N CB 1.266 39.654 38.487 -0.166 0.000 1.102 100 N HN 0.965 nan 8.380 nan 0.000 0.496 101 G N 1.009 109.725 108.800 -0.140 0.000 2.509 101 G HA2 0.306 4.266 3.960 -0.000 0.000 0.269 101 G HA3 0.306 4.266 3.960 -0.000 0.000 0.269 101 G C -0.528 174.250 174.900 -0.203 0.000 1.416 101 G CA -0.429 44.559 45.100 -0.186 0.000 1.052 101 G HN 0.398 nan 8.290 nan 0.000 0.542 102 F N 0.636 120.600 119.950 0.023 0.000 2.456 102 F HA 0.346 4.873 4.527 -0.000 0.000 0.358 102 F C -1.752 174.007 175.800 -0.067 0.000 1.095 102 F CA -1.692 56.309 58.000 0.002 0.000 1.216 102 F CB 1.317 40.396 39.000 0.132 0.000 1.125 102 F HN 0.003 nan 8.300 nan 0.000 0.549 103 P HA 0.142 nan 4.420 nan 0.000 0.282 103 P C 0.259 177.569 177.300 0.017 0.000 1.262 103 P CA -0.002 63.039 63.100 -0.098 0.000 0.773 103 P CB 1.187 32.717 31.700 -0.282 0.000 0.879 104 V N 0.556 120.496 119.914 0.042 0.000 3.497 104 V HA 0.251 4.371 4.120 -0.000 0.000 0.272 104 V C 1.765 177.882 176.094 0.037 0.000 1.474 104 V CA 0.929 63.255 62.300 0.043 0.000 1.025 104 V CB -0.805 31.013 31.823 -0.009 0.000 0.820 104 V HN 0.345 nan 8.190 nan 0.000 0.437 105 A N 2.714 125.555 122.820 0.035 0.000 1.873 105 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 105 A C 1.785 179.393 177.584 0.040 0.000 1.193 105 A CA 2.197 54.254 52.037 0.032 0.000 0.629 105 A CB -0.781 18.237 19.000 0.031 0.000 0.826 105 A HN 0.917 nan 8.150 nan 0.000 0.447 106 E N 0.042 120.275 120.200 0.055 0.000 2.545 106 E HA 0.357 4.707 4.350 -0.000 0.000 0.271 106 E C -0.897 175.750 176.600 0.079 0.000 1.508 106 E CA -0.334 56.105 56.400 0.065 0.000 1.774 106 E CB -0.300 29.446 29.700 0.077 0.000 1.460 106 E HN 0.170 nan 8.360 nan 0.000 0.449 107 V N 0.973 120.927 119.914 0.066 0.000 2.604 107 V HA 0.370 4.490 4.120 -0.000 0.000 0.305 107 V C -0.084 176.034 176.094 0.041 0.000 1.043 107 V CA -0.669 61.673 62.300 0.071 0.000 0.888 107 V CB 2.097 33.966 31.823 0.077 0.000 0.995 107 V HN 0.337 nan 8.190 nan 0.000 0.429 108 T N 1.421 115.998 114.554 0.038 0.000 2.907 108 T HA 0.224 4.574 4.350 -0.000 0.000 0.292 108 T C 1.021 175.728 174.700 0.012 0.000 1.043 108 T CA 0.032 62.145 62.100 0.022 0.000 1.003 108 T CB 1.751 70.633 68.868 0.023 0.000 1.084 108 T HN 0.848 nan 8.240 nan 0.000 0.483 109 S N 0.407 116.108 115.700 0.002 0.000 2.559 109 S HA -0.168 4.302 4.470 -0.000 0.000 0.250 109 S C 1.826 176.422 174.600 -0.007 0.000 0.977 109 S CA 1.510 59.706 58.200 -0.007 0.000 0.958 109 S CB -0.970 62.224 63.200 -0.009 0.000 0.751 109 S HN 0.906 nan 8.310 nan 0.000 0.534 110 T N 0.144 114.700 114.554 0.002 0.000 2.925 110 T HA 0.046 4.396 4.350 -0.000 0.000 0.245 110 T C 0.427 175.130 174.700 0.004 0.000 1.025 110 T CA 0.256 62.359 62.100 0.003 0.000 1.149 110 T CB -1.163 67.712 68.868 0.012 0.000 0.866 110 T HN 0.613 nan 8.240 nan 0.000 0.437 111 D N 1.781 122.191 120.400 0.016 0.000 2.400 111 D HA 0.181 4.821 4.640 -0.000 0.000 0.238 111 D C -0.546 175.756 176.300 0.002 0.000 1.157 111 D CA -0.268 53.748 54.000 0.025 0.000 0.889 111 D CB 0.387 41.218 40.800 0.051 0.000 1.199 111 D HN 0.362 nan 8.370 nan 0.000 0.436 112 K N 1.481 121.879 120.400 -0.004 0.000 2.240 112 K HA 0.397 4.717 4.320 -0.000 0.000 0.271 112 K C -0.427 176.162 176.600 -0.018 0.000 1.018 112 K CA -0.628 55.614 56.287 -0.076 0.000 0.874 112 K CB 1.351 33.743 32.500 -0.181 0.000 1.098 112 K HN 0.433 nan 8.250 nan 0.000 0.458 113 I N 4.110 124.666 120.570 -0.023 0.000 2.385 113 I HA 0.259 4.429 4.170 -0.000 0.000 0.294 113 I C -0.209 175.930 176.117 0.037 0.000 0.988 113 I CA -0.797 60.539 61.300 0.059 0.000 1.265 113 I CB 0.995 39.039 38.000 0.074 0.000 1.388 113 I HN 0.409 nan 8.210 nan 0.000 0.480 114 L N 7.617 128.900 121.223 0.100 0.000 2.313 114 L HA 0.604 4.944 4.340 -0.000 0.000 0.283 114 L C -0.934 175.969 176.870 0.055 0.000 1.013 114 L CA -0.549 54.337 54.840 0.077 0.000 0.816 114 L CB 1.314 43.404 42.059 0.052 0.000 1.236 114 L HN 0.536 nan 8.230 nan 0.000 0.419 115 I N 6.179 126.750 120.570 0.002 0.000 2.447 115 I HA 0.408 4.578 4.170 -0.000 0.000 0.287 115 I C -0.717 175.356 176.117 -0.074 0.000 1.023 115 I CA -0.414 60.865 61.300 -0.034 0.000 1.083 115 I CB 2.098 40.038 38.000 -0.099 0.000 1.245 115 I HN 0.468 nan 8.210 nan 0.000 0.434 116 I N 5.242 125.777 120.570 -0.058 0.000 2.418 116 I HA 0.586 4.756 4.170 -0.000 0.000 0.287 116 I C 0.265 176.345 176.117 -0.063 0.000 1.008 116 I CA -0.378 60.880 61.300 -0.070 0.000 1.104 116 I CB 2.010 39.981 38.000 -0.049 0.000 1.264 116 I HN 0.628 nan 8.210 nan 0.000 0.438 117 G N 3.363 112.092 108.800 -0.118 0.000 2.519 117 G HA2 0.769 4.729 3.960 -0.000 0.000 0.307 117 G HA3 0.769 4.729 3.960 -0.000 0.000 0.307 117 G C -0.986 173.806 174.900 -0.181 0.000 1.266 117 G CA -0.867 44.172 45.100 -0.103 0.000 0.970 117 G HN 0.753 nan 8.290 nan 0.000 0.481 118 G N -0.910 107.815 108.800 -0.124 0.000 2.662 118 G HA2 0.671 4.631 3.960 -0.000 0.000 0.302 118 G HA3 0.671 4.631 3.960 -0.000 0.000 0.302 118 G C 0.592 175.442 174.900 -0.085 0.000 1.389 118 G CA 0.544 45.539 45.100 -0.174 0.000 0.998 118 G HN 1.797 nan 8.290 nan 0.000 0.502 119 G N 1.698 110.430 108.800 -0.113 0.000 2.661 119 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.327 119 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.327 119 G C 1.455 176.497 174.900 0.238 0.000 1.320 119 G CA 1.296 46.498 45.100 0.172 0.000 0.997 119 G HN 1.818 nan 8.290 nan 0.000 0.543 120 I N -0.088 120.599 120.570 0.196 0.000 3.550 120 I HA 0.380 4.550 4.170 -0.000 0.000 0.295 120 I C 1.921 178.143 176.117 0.175 0.000 1.291 120 I CA 1.330 62.744 61.300 0.191 0.000 1.298 120 I CB -0.678 37.422 38.000 0.166 0.000 1.026 120 I HN 0.498 nan 8.210 nan 0.000 0.491 121 G N 0.787 109.679 108.800 0.152 0.000 2.939 121 G HA2 0.088 4.048 3.960 -0.000 0.000 0.210 121 G HA3 0.088 4.048 3.960 -0.000 0.000 0.210 121 G C 1.370 176.376 174.900 0.178 0.000 1.160 121 G CA 0.206 45.396 45.100 0.151 0.000 0.770 121 G HN 0.304 nan 8.290 nan 0.000 0.543 122 V N 1.602 121.627 119.914 0.186 0.000 2.358 122 V HA -0.064 4.056 4.120 -0.000 0.000 0.246 122 V C 0.357 176.644 176.094 0.321 0.000 1.047 122 V CA 1.759 64.199 62.300 0.234 0.000 1.035 122 V CB -0.732 31.261 31.823 0.283 0.000 0.658 122 V HN 0.199 nan 8.190 nan 0.000 0.452 123 P HA -0.197 nan 4.420 nan 0.000 0.219 123 P C -1.232 176.231 177.300 0.272 0.000 1.161 123 P CA 2.353 65.605 63.100 0.254 0.000 0.909 123 P CB -1.344 30.487 31.700 0.217 0.000 0.793 124 P HA -0.109 nan 4.420 nan 0.000 0.220 124 P C 1.453 178.927 177.300 0.290 0.000 1.148 124 P CA 1.352 64.632 63.100 0.300 0.000 0.803 124 P CB -0.517 31.393 31.700 0.350 0.000 0.782 125 L N -2.243 119.157 121.223 0.294 0.000 2.362 125 L HA -0.135 4.205 4.340 -0.000 0.000 0.219 125 L C 2.777 179.839 176.870 0.320 0.000 1.134 125 L CA 0.957 55.929 54.840 0.219 0.000 0.807 125 L CB -1.091 41.097 42.059 0.216 0.000 0.927 125 L HN -0.053 nan 8.230 nan 0.000 0.447 126 Y N 1.556 121.931 120.300 0.126 0.000 2.163 126 Y HA -0.255 4.295 4.550 -0.000 0.000 0.288 126 Y C 2.555 178.325 175.900 -0.216 0.000 1.136 126 Y CA 1.887 59.844 58.100 -0.237 0.000 1.147 126 Y CB -0.139 38.063 38.460 -0.430 0.000 0.987 126 Y HN 0.139 nan 8.280 nan 0.000 0.509 127 E N 0.355 120.354 120.200 -0.335 0.000 2.110 127 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 127 E C 2.244 178.603 176.600 -0.402 0.000 0.988 127 E CA 1.228 57.303 56.400 -0.541 0.000 0.804 127 E CB -0.724 28.697 29.700 -0.465 0.000 0.745 127 E HN 0.481 nan 8.360 nan 0.000 0.458 128 L N 0.170 121.258 121.223 -0.226 0.000 2.017 128 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 128 L C 2.145 178.829 176.870 -0.311 0.000 1.073 128 L CA 2.295 56.969 54.840 -0.276 0.000 0.745 128 L CB -1.387 40.429 42.059 -0.406 0.000 0.894 128 L HN 0.269 nan 8.230 nan 0.000 0.432 129 A N 0.238 122.932 122.820 -0.211 0.000 1.883 129 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 129 A C 2.277 179.730 177.584 -0.218 0.000 1.186 129 A CA 1.962 53.922 52.037 -0.129 0.000 0.624 129 A CB -0.496 18.594 19.000 0.150 0.000 0.822 129 A HN 0.505 nan 8.150 nan 0.000 0.444 130 K N -1.083 119.088 120.400 -0.382 0.000 2.044 130 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 130 K C 2.404 178.827 176.600 -0.295 0.000 1.049 130 K CA 1.857 57.899 56.287 -0.408 0.000 0.927 130 K CB -0.190 31.922 32.500 -0.648 0.000 0.713 130 K HN 0.489 nan 8.250 nan 0.000 0.443 131 Q N 1.009 120.627 119.800 -0.303 0.000 2.002 131 Q HA -0.092 4.248 4.340 -0.000 0.000 0.204 131 Q C 1.984 177.884 176.000 -0.166 0.000 0.988 131 Q CA 1.532 57.206 55.803 -0.216 0.000 0.843 131 Q CB -0.172 28.448 28.738 -0.197 0.000 0.908 131 Q HN 0.263 nan 8.270 nan 0.000 0.420 132 L N 0.296 121.405 121.223 -0.191 0.000 2.191 132 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 132 L C 2.397 179.200 176.870 -0.112 0.000 1.103 132 L CA 1.318 56.065 54.840 -0.155 0.000 0.769 132 L CB -0.617 41.319 42.059 -0.206 0.000 0.908 132 L HN 0.425 nan 8.230 nan 0.000 0.438 133 E N 1.062 121.192 120.200 -0.117 0.000 2.130 133 E HA -0.321 4.029 4.350 -0.000 0.000 0.196 133 E C 2.131 178.689 176.600 -0.070 0.000 0.998 133 E CA 1.616 57.965 56.400 -0.085 0.000 0.806 133 E CB 0.122 29.768 29.700 -0.090 0.000 0.738 133 E HN 0.195 nan 8.360 nan 0.000 0.459 134 K N 0.205 120.558 120.400 -0.077 0.000 2.063 134 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 134 K C 2.048 178.623 176.600 -0.042 0.000 1.048 134 K CA 1.947 58.200 56.287 -0.056 0.000 0.928 134 K CB -0.866 31.600 32.500 -0.057 0.000 0.713 134 K HN 0.065 nan 8.250 nan 0.000 0.442 135 T N -1.013 113.515 114.554 -0.044 0.000 3.051 135 T HA 0.004 4.354 4.350 -0.000 0.000 0.269 135 T C 1.021 175.704 174.700 -0.027 0.000 1.127 135 T CA 1.303 63.385 62.100 -0.029 0.000 1.107 135 T CB -0.750 68.103 68.868 -0.025 0.000 0.898 135 T HN 0.585 nan 8.240 nan 0.000 0.517 136 G N 0.835 109.615 108.800 -0.035 0.000 2.187 136 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.261 136 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.261 136 G C 0.675 175.556 174.900 -0.032 0.000 1.000 136 G CA 0.537 45.618 45.100 -0.031 0.000 0.718 136 G HN 1.021 nan 8.290 nan 0.000 0.519 137 C N -1.736 117.543 119.300 -0.035 0.000 2.640 137 C HA 0.707 5.167 4.460 -0.000 0.000 0.330 137 C C 0.916 175.873 174.990 -0.054 0.000 1.416 137 C CA -0.902 58.095 59.018 -0.036 0.000 2.396 137 C CB 1.182 28.906 27.740 -0.026 0.000 2.330 137 C HN 0.568 nan 8.230 nan 0.000 0.704 138 Q N 1.137 120.894 119.800 -0.072 0.000 2.322 138 Q HA 0.471 4.811 4.340 -0.000 0.000 0.256 138 Q C -0.972 174.950 176.000 -0.130 0.000 0.960 138 Q CA 0.391 56.126 55.803 -0.113 0.000 0.934 138 Q CB 0.869 29.511 28.738 -0.160 0.000 1.200 138 Q HN 0.842 nan 8.270 nan 0.000 0.435 139 M N 2.376 121.910 119.600 -0.110 0.000 2.311 139 M HA 0.264 4.744 4.480 -0.000 0.000 0.325 139 M C -0.276 175.968 176.300 -0.093 0.000 1.061 139 M CA -0.522 54.721 55.300 -0.095 0.000 0.957 139 M CB 2.241 34.802 32.600 -0.064 0.000 1.646 139 M HN 0.435 nan 8.290 nan 0.000 0.434 140 T N 4.734 119.238 114.554 -0.082 0.000 2.833 140 T HA 0.558 4.908 4.350 -0.000 0.000 0.297 140 T C -0.941 173.748 174.700 -0.019 0.000 1.015 140 T CA -0.695 61.387 62.100 -0.029 0.000 0.963 140 T CB 0.290 69.179 68.868 0.035 0.000 0.955 140 T HN 0.428 nan 8.240 nan 0.000 0.449 141 I N 6.784 127.319 120.570 -0.058 0.000 2.312 141 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 141 I C -0.165 175.872 176.117 -0.133 0.000 1.008 141 I CA -0.942 60.270 61.300 -0.145 0.000 1.226 141 I CB 1.036 38.861 38.000 -0.293 0.000 1.371 141 I HN 0.616 nan 8.210 nan 0.000 0.468 142 L N 7.123 128.273 121.223 -0.121 0.000 2.280 142 L HA 0.567 4.907 4.340 -0.000 0.000 0.287 142 L C -0.430 176.342 176.870 -0.162 0.000 1.023 142 L CA -0.420 54.362 54.840 -0.096 0.000 0.819 142 L CB 1.409 43.441 42.059 -0.046 0.000 1.212 142 L HN 0.358 nan 8.230 nan 0.000 0.420 143 L N 2.849 123.967 121.223 -0.176 0.000 2.346 143 L HA 0.780 5.120 4.340 -0.000 0.000 0.276 143 L C 0.281 176.939 176.870 -0.354 0.000 1.006 143 L CA -0.536 54.128 54.840 -0.293 0.000 0.817 143 L CB 2.101 44.011 42.059 -0.249 0.000 1.272 143 L HN 0.640 nan 8.230 nan 0.000 0.421 144 G N 1.732 110.189 108.800 -0.572 0.000 2.482 144 G HA2 0.798 4.758 3.960 -0.000 0.000 0.317 144 G HA3 0.798 4.758 3.960 -0.000 0.000 0.317 144 G C -1.524 172.879 174.900 -0.827 0.000 1.241 144 G CA -0.244 44.572 45.100 -0.473 0.000 0.967 144 G HN 0.276 nan 8.290 nan 0.000 0.482 145 F N -0.358 119.592 119.950 0.001 0.000 2.626 145 F HA 0.586 5.113 4.527 0.000 0.000 0.311 145 F C 1.081 176.861 175.800 -0.033 0.000 1.088 145 F CA -0.396 57.604 58.000 0.001 0.000 0.949 145 F CB 2.034 41.043 39.000 0.015 0.000 1.322 145 F HN 0.596 nan 8.300 nan 0.000 0.461 146 A N 0.414 123.341 122.820 0.179 0.000 1.930 146 A HA 0.222 4.542 4.320 -0.000 0.000 0.217 146 A C 0.877 178.500 177.584 0.065 0.000 1.175 146 A CA 1.787 53.865 52.037 0.068 0.000 0.627 146 A CB -0.216 18.830 19.000 0.077 0.000 0.815 146 A HN 0.560 nan 8.150 nan 0.000 0.443 147 S N -3.158 112.602 115.700 0.100 0.000 2.656 147 S HA 0.349 4.819 4.470 -0.000 0.000 0.273 147 S C 0.512 175.132 174.600 0.034 0.000 1.168 147 S CA 0.001 58.234 58.200 0.056 0.000 0.817 147 S CB 1.088 64.295 63.200 0.012 0.000 1.146 147 S HN 0.241 nan 8.310 nan 0.000 0.475 148 E N 1.835 122.037 120.200 0.003 0.000 2.106 148 E HA -0.158 4.191 4.350 -0.000 0.000 0.192 148 E C 1.338 177.846 176.600 -0.154 0.000 0.984 148 E CA 2.041 58.397 56.400 -0.073 0.000 0.806 148 E CB -0.544 29.140 29.700 -0.026 0.000 0.750 148 E HN 0.771 nan 8.360 nan 0.000 0.458 149 N N -0.072 118.568 118.700 -0.100 0.000 2.519 149 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 149 N C 1.518 176.984 175.510 -0.072 0.000 1.062 149 N CA 1.092 54.089 53.050 -0.089 0.000 0.910 149 N CB 0.015 38.456 38.487 -0.078 0.000 0.958 149 N HN 0.087 nan 8.380 nan 0.000 0.445 150 V N -3.544 116.304 119.914 -0.111 0.000 3.380 150 V HA 0.224 4.344 4.120 -0.000 0.000 0.307 150 V C 0.521 176.344 176.094 -0.451 0.000 1.434 150 V CA -0.733 61.492 62.300 -0.125 0.000 1.075 150 V CB -0.584 31.264 31.823 0.042 0.000 0.954 150 V HN 0.140 nan 8.190 nan 0.000 0.444 151 K N 2.302 122.285 120.400 -0.697 0.000 2.326 151 K HA 0.567 4.887 4.320 -0.000 0.000 0.275 151 K C -0.392 175.698 176.600 -0.849 0.000 1.018 151 K CA -0.118 55.322 56.287 -1.412 0.000 0.962 151 K CB 0.730 32.700 32.500 -0.883 0.000 0.953 151 K HN 0.722 nan 8.250 nan 0.000 0.475 152 I N 0.578 120.684 120.570 -0.773 0.000 3.102 152 I HA 0.253 4.423 4.170 -0.000 0.000 0.310 152 I C -0.003 176.100 176.117 -0.023 0.000 1.246 152 I CA -1.247 59.898 61.300 -0.258 0.000 0.979 152 I CB 1.601 39.529 38.000 -0.121 0.000 1.267 152 I HN 0.784 nan 8.210 nan 0.000 0.451 153 L N 0.033 121.222 121.223 -0.058 0.000 4.625 153 L HA -0.260 4.080 4.340 -0.000 0.000 0.428 153 L C 1.710 178.634 176.870 0.090 0.000 1.129 153 L CA 1.390 56.192 54.840 -0.064 0.000 0.978 153 L CB -1.475 40.580 42.059 -0.007 0.000 2.043 153 L HN 0.992 nan 8.230 nan 0.000 0.847 154 E N 1.043 121.294 120.200 0.085 0.000 2.058 154 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 154 E C 1.732 178.384 176.600 0.087 0.000 0.997 154 E CA 1.916 58.401 56.400 0.142 0.000 0.801 154 E CB 0.102 29.835 29.700 0.056 0.000 0.746 154 E HN 0.632 nan 8.360 nan 0.000 0.450 155 N N 0.770 119.461 118.700 -0.015 0.000 2.043 155 N HA -0.196 4.544 4.740 -0.000 0.000 0.193 155 N C 1.705 177.178 175.510 -0.061 0.000 1.037 155 N CA 1.692 54.721 53.050 -0.034 0.000 0.851 155 N CB -0.514 37.931 38.487 -0.071 0.000 1.027 155 N HN 0.239 nan 8.380 nan 0.000 0.422 156 E N 0.147 120.227 120.200 -0.199 0.000 2.070 156 E HA -0.127 4.223 4.350 -0.000 0.000 0.197 156 E C 1.869 178.355 176.600 -0.190 0.000 1.004 156 E CA 1.032 57.209 56.400 -0.373 0.000 0.805 156 E CB -0.405 28.663 29.700 -1.053 0.000 0.744 156 E HN 0.332 nan 8.360 nan 0.000 0.451 157 F N 0.809 120.735 119.950 -0.039 0.000 2.084 157 F HA -0.168 4.359 4.527 0.000 0.000 0.296 157 F C 2.677 178.505 175.800 0.046 0.000 1.111 157 F CA 1.394 59.429 58.000 0.059 0.000 1.224 157 F CB -1.013 38.020 39.000 0.055 0.000 0.991 157 F HN 0.022 nan 8.300 nan 0.000 0.471 158 S N -0.164 115.673 115.700 0.229 0.000 2.387 158 S HA -0.224 4.246 4.470 -0.000 0.000 0.230 158 S C 1.420 176.076 174.600 0.092 0.000 1.035 158 S CA 1.477 59.758 58.200 0.136 0.000 1.014 158 S CB -0.866 62.397 63.200 0.105 0.000 0.836 158 S HN 0.384 nan 8.310 nan 0.000 0.466 159 N N 1.639 120.382 118.700 0.072 0.000 2.482 159 N HA 0.250 4.990 4.740 -0.000 0.000 0.220 159 N C -0.809 174.731 175.510 0.049 0.000 1.255 159 N CA 0.291 53.367 53.050 0.045 0.000 0.850 159 N CB -0.164 38.336 38.487 0.022 0.000 1.127 159 N HN 0.522 nan 8.380 nan 0.000 0.475 160 L N 1.472 122.737 121.223 0.069 0.000 2.356 160 L HA 0.294 4.634 4.340 -0.000 0.000 0.277 160 L C 0.668 177.559 176.870 0.036 0.000 0.996 160 L CA -0.944 53.928 54.840 0.053 0.000 0.822 160 L CB 1.849 43.960 42.059 0.085 0.000 1.256 160 L HN 0.052 nan 8.230 nan 0.000 0.413 161 K N 2.640 123.047 120.400 0.012 0.000 2.159 161 K HA 0.040 4.360 4.320 -0.000 0.000 0.242 161 K C 0.576 177.175 176.600 -0.003 0.000 1.043 161 K CA -0.176 56.113 56.287 0.003 0.000 0.856 161 K CB 0.089 32.585 32.500 -0.007 0.000 1.072 161 K HN 0.775 nan 8.250 nan 0.000 0.514 162 N N -1.765 116.929 118.700 -0.012 0.000 2.693 162 N HA -0.201 4.539 4.740 -0.000 0.000 0.250 162 N C -1.388 174.108 175.510 -0.024 0.000 1.033 162 N CA 0.980 54.016 53.050 -0.025 0.000 0.747 162 N CB -1.721 36.746 38.487 -0.034 0.000 0.964 162 N HN 0.289 nan 8.380 nan 0.000 0.540 163 V N 0.240 120.152 119.914 -0.004 0.000 2.569 163 V HA 0.353 4.473 4.120 -0.000 0.000 0.301 163 V C 0.037 176.140 176.094 0.014 0.000 1.044 163 V CA -0.612 61.693 62.300 0.009 0.000 0.874 163 V CB 2.129 33.987 31.823 0.058 0.000 1.002 163 V HN 0.257 nan 8.190 nan 0.000 0.424 164 T N 6.185 120.738 114.554 -0.002 0.000 2.929 164 T HA 0.439 4.789 4.350 -0.000 0.000 0.331 164 T C -0.395 174.312 174.700 0.012 0.000 1.120 164 T CA -0.170 61.936 62.100 0.009 0.000 0.973 164 T CB 0.669 69.541 68.868 0.005 0.000 1.036 164 T HN 0.404 nan 8.240 nan 0.000 0.502 165 L N 3.934 125.171 121.223 0.023 0.000 2.331 165 L HA 0.597 4.937 4.340 -0.000 0.000 0.278 165 L C -0.418 176.464 176.870 0.019 0.000 1.106 165 L CA 0.064 54.910 54.840 0.010 0.000 0.824 165 L CB 0.358 42.447 42.059 0.050 0.000 1.142 165 L HN 0.247 nan 8.230 nan 0.000 0.443 166 K N 5.766 126.167 120.400 0.000 0.000 2.426 166 K HA 0.634 4.954 4.320 -0.000 0.000 0.254 166 K C -1.251 175.359 176.600 0.017 0.000 0.936 166 K CA -0.118 56.177 56.287 0.014 0.000 0.801 166 K CB 1.629 34.136 32.500 0.013 0.000 1.139 166 K HN 0.534 nan 8.250 nan 0.000 0.424 167 I N 1.896 122.502 120.570 0.060 0.000 2.569 167 I HA 0.757 4.927 4.170 -0.000 0.000 0.296 167 I C -0.549 175.626 176.117 0.097 0.000 1.028 167 I CA -1.108 60.264 61.300 0.120 0.000 1.082 167 I CB 2.132 40.313 38.000 0.300 0.000 1.264 167 I HN 0.626 nan 8.210 nan 0.000 0.429 168 A N 3.124 126.001 122.820 0.095 0.000 2.515 168 A HA 0.924 5.244 4.320 -0.000 0.000 0.296 168 A C -0.638 177.011 177.584 0.107 0.000 1.094 168 A CA -0.547 51.531 52.037 0.068 0.000 0.718 168 A CB 1.978 20.988 19.000 0.017 0.000 1.307 168 A HN 0.690 nan 8.150 nan 0.000 0.408 169 T N -1.460 113.143 114.554 0.082 0.000 2.912 169 T HA 0.482 4.832 4.350 -0.000 0.000 0.299 169 T C -0.328 174.358 174.700 -0.023 0.000 1.052 169 T CA -0.580 61.568 62.100 0.079 0.000 0.996 169 T CB 1.556 70.509 68.868 0.141 0.000 1.070 169 T HN 0.397 nan 8.240 nan 0.000 0.465 170 D N 1.982 122.318 120.400 -0.107 0.000 2.116 170 D HA -0.138 4.502 4.640 -0.000 0.000 0.193 170 D C 1.449 177.714 176.300 -0.058 0.000 0.998 170 D CA 2.058 55.942 54.000 -0.194 0.000 0.836 170 D CB -0.186 40.467 40.800 -0.245 0.000 0.951 170 D HN 0.899 nan 8.370 nan 0.000 0.449 171 D N -0.987 119.403 120.400 -0.018 0.000 2.328 171 D HA 0.162 4.802 4.640 -0.000 0.000 0.226 171 D C 1.297 177.606 176.300 0.015 0.000 1.066 171 D CA 0.569 54.572 54.000 0.005 0.000 0.861 171 D CB -0.408 40.397 40.800 0.008 0.000 0.912 171 D HN 0.199 nan 8.370 nan 0.000 0.521 172 G N 0.784 109.597 108.800 0.021 0.000 2.283 172 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.280 172 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.280 172 G C 0.926 175.850 174.900 0.039 0.000 1.029 172 G CA 0.796 45.912 45.100 0.026 0.000 0.840 172 G HN 0.674 nan 8.290 nan 0.000 0.505 173 S N -1.748 113.992 115.700 0.066 0.000 2.603 173 S HA 0.464 4.934 4.470 -0.000 0.000 0.220 173 S C 0.220 174.924 174.600 0.174 0.000 0.967 173 S CA 0.728 58.978 58.200 0.083 0.000 0.920 173 S CB 0.249 63.486 63.200 0.061 0.000 0.773 173 S HN 1.539 nan 8.310 nan 0.000 0.529 174 Y N -0.785 119.522 120.300 0.011 0.000 2.527 174 Y HA 0.428 4.978 4.550 0.000 0.000 0.328 174 Y C 0.398 176.318 175.900 0.032 0.000 1.216 174 Y CA -0.123 57.988 58.100 0.017 0.000 1.152 174 Y CB 0.276 38.745 38.460 0.015 0.000 1.342 174 Y HN 0.448 nan 8.280 nan 0.000 0.465 175 G N 2.182 110.555 108.800 -0.712 0.000 2.564 175 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.273 175 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.273 175 G C -0.367 174.444 174.900 -0.148 0.000 1.242 175 G CA -0.049 44.823 45.100 -0.380 0.000 0.951 175 G HN 0.915 nan 8.290 nan 0.000 0.564 176 T N 2.129 116.646 114.554 -0.062 0.000 2.913 176 T HA 0.478 4.828 4.350 -0.000 0.000 0.297 176 T C 0.736 175.433 174.700 -0.004 0.000 1.029 176 T CA 0.544 62.627 62.100 -0.029 0.000 1.104 176 T CB 0.895 69.756 68.868 -0.011 0.000 0.964 176 T HN 0.764 nan 8.240 nan 0.000 0.532 177 K N 1.310 121.710 120.400 -0.000 0.000 2.234 177 K HA 0.636 4.956 4.320 -0.000 0.000 0.282 177 K C 0.482 177.098 176.600 0.026 0.000 1.039 177 K CA -0.702 55.592 56.287 0.011 0.000 0.928 177 K CB 0.839 33.345 32.500 0.010 0.000 1.039 177 K HN 0.853 nan 8.250 nan 0.000 0.470 178 G N 1.629 110.442 108.800 0.022 0.000 2.352 178 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.324 178 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.324 178 G C -1.487 173.422 174.900 0.016 0.000 1.249 178 G CA -0.878 44.269 45.100 0.077 0.000 1.053 178 G HN 0.785 nan 8.290 nan 0.000 0.492 179 H N -0.511 118.564 119.070 0.008 0.000 2.508 179 H HA 0.519 5.075 4.556 -0.000 0.000 0.344 179 H C 2.017 177.337 175.328 -0.014 0.000 1.192 179 H CA 0.104 56.150 56.048 -0.003 0.000 1.290 179 H CB 1.428 31.190 29.762 -0.001 0.000 1.571 179 H HN 0.991 nan 8.280 nan 0.000 0.555 180 V N -0.561 119.403 119.914 0.084 0.000 2.380 180 V HA -0.215 3.905 4.120 -0.000 0.000 0.251 180 V C 2.179 178.299 176.094 0.044 0.000 1.063 180 V CA 2.151 64.465 62.300 0.024 0.000 1.055 180 V CB -1.476 30.333 31.823 -0.024 0.000 0.657 180 V HN 0.911 nan 8.190 nan 0.000 0.455 181 G N -0.452 108.389 108.800 0.068 0.000 2.517 181 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.222 181 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.222 181 G C 1.558 176.480 174.900 0.036 0.000 1.109 181 G CA 1.530 46.657 45.100 0.045 0.000 0.746 181 G HN 0.577 nan 8.290 nan 0.000 0.576 182 M N -0.345 119.284 119.600 0.047 0.000 2.123 182 M HA 0.149 4.630 4.480 -0.000 0.000 0.263 182 M C 2.429 178.742 176.300 0.021 0.000 1.069 182 M CA 1.129 56.449 55.300 0.032 0.000 1.133 182 M CB -0.102 32.524 32.600 0.044 0.000 1.356 182 M HN 0.195 nan 8.290 nan 0.000 0.415 183 L N -0.275 120.962 121.223 0.022 0.000 2.191 183 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 183 L C 2.645 179.524 176.870 0.015 0.000 1.103 183 L CA 1.036 55.885 54.840 0.015 0.000 0.769 183 L CB -0.646 41.419 42.059 0.011 0.000 0.908 183 L HN 0.509 nan 8.230 nan 0.000 0.438 184 M N 0.399 120.013 119.600 0.024 0.000 2.086 184 M HA -0.240 4.240 4.480 -0.000 0.000 0.261 184 M C 1.991 178.306 176.300 0.026 0.000 1.067 184 M CA 2.067 57.393 55.300 0.043 0.000 1.116 184 M CB -0.192 32.453 32.600 0.076 0.000 1.348 184 M HN 0.256 nan 8.290 nan 0.000 0.407 185 N N 0.376 119.082 118.700 0.010 0.000 2.381 185 N HA -0.217 4.523 4.740 -0.000 0.000 0.182 185 N C 1.545 177.030 175.510 -0.041 0.000 1.025 185 N CA 1.433 54.470 53.050 -0.021 0.000 0.888 185 N CB -0.102 38.373 38.487 -0.020 0.000 0.965 185 N HN 0.529 nan 8.380 nan 0.000 0.438 186 E N 0.241 120.423 120.200 -0.030 0.000 2.158 186 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 186 E C 0.592 177.154 176.600 -0.064 0.000 0.982 186 E CA 0.108 56.488 56.400 -0.033 0.000 0.823 186 E CB -0.239 29.456 29.700 -0.009 0.000 0.766 186 E HN 0.605 nan 8.360 nan 0.000 0.468 187 I N 0.504 121.011 120.570 -0.105 0.000 2.872 187 I HA 0.031 4.201 4.170 -0.000 0.000 0.291 187 I C -0.443 175.440 176.117 -0.389 0.000 1.216 187 I CA 0.267 61.415 61.300 -0.254 0.000 1.424 187 I CB 0.493 38.227 38.000 -0.445 0.000 1.351 187 I HN -0.105 nan 8.210 nan 0.000 0.592 188 D N 6.737 126.895 120.400 -0.404 0.000 2.375 188 D HA 0.592 5.232 4.640 -0.000 0.000 0.259 188 D C -1.112 175.134 176.300 -0.091 0.000 1.235 188 D CA -0.333 53.525 54.000 -0.235 0.000 0.924 188 D CB 0.538 41.316 40.800 -0.036 0.000 1.143 188 D HN 0.606 nan 8.370 nan 0.000 0.529 189 F N 0.045 120.022 119.950 0.045 0.000 2.866 189 F HA 0.391 4.918 4.527 -0.000 0.000 0.327 189 F C -1.412 174.425 175.800 0.063 0.000 1.139 189 F CA -1.235 56.792 58.000 0.045 0.000 0.920 189 F CB 0.512 39.536 39.000 0.041 0.000 1.288 189 F HN -0.071 nan 8.300 nan 0.000 0.449 190 E N 1.677 122.087 120.200 0.351 0.000 2.105 190 E HA 0.466 4.816 4.350 -0.000 0.000 0.285 190 E C -1.018 175.785 176.600 0.339 0.000 1.055 190 E CA -0.427 56.126 56.400 0.254 0.000 0.843 190 E CB 1.207 30.997 29.700 0.150 0.000 1.067 190 E HN 0.771 nan 8.360 nan 0.000 0.398 191 V N 4.529 124.669 119.914 0.377 0.000 2.614 191 V HA 0.074 4.194 4.120 -0.000 0.000 0.291 191 V C 0.086 176.294 176.094 0.190 0.000 1.049 191 V CA 0.223 62.717 62.300 0.323 0.000 1.038 191 V CB 1.311 33.325 31.823 0.318 0.000 0.980 191 V HN 0.743 nan 8.190 nan 0.000 0.481 192 D N 4.322 124.804 120.400 0.137 0.000 2.262 192 D HA 0.383 5.023 4.640 -0.000 0.000 0.212 192 D C 0.283 176.636 176.300 0.088 0.000 0.964 192 D CA 1.300 55.362 54.000 0.103 0.000 0.875 192 D CB 0.264 41.118 40.800 0.090 0.000 0.996 192 D HN 0.795 nan 8.370 nan 0.000 0.497 193 A N 0.238 123.117 122.820 0.098 0.000 2.488 193 A HA 0.615 4.935 4.320 -0.000 0.000 0.298 193 A C -1.800 175.811 177.584 0.047 0.000 1.044 193 A CA -0.587 51.485 52.037 0.058 0.000 0.693 193 A CB 1.064 20.162 19.000 0.163 0.000 1.272 193 A HN 0.131 nan 8.150 nan 0.000 0.402 194 L N 2.629 123.798 121.223 -0.089 0.000 2.342 194 L HA 0.648 4.988 4.340 -0.000 0.000 0.276 194 L C -1.745 175.089 176.870 -0.059 0.000 0.997 194 L CA -0.659 54.136 54.840 -0.075 0.000 0.838 194 L CB 0.868 42.767 42.059 -0.266 0.000 1.224 194 L HN 0.764 nan 8.230 nan 0.000 0.416 195 Y N 2.980 123.276 120.300 -0.005 0.000 2.320 195 Y HA 0.563 5.113 4.550 -0.000 0.000 0.334 195 Y C 0.587 176.453 175.900 -0.057 0.000 1.055 195 Y CA -0.380 57.699 58.100 -0.034 0.000 1.143 195 Y CB 1.917 40.155 38.460 -0.369 0.000 1.193 195 Y HN 0.429 nan 8.280 nan 0.000 0.477 196 T N 2.347 117.026 114.554 0.208 0.000 2.900 196 T HA 0.666 5.016 4.350 -0.000 0.000 0.303 196 T C -1.792 173.065 174.700 0.261 0.000 1.142 196 T CA -0.474 61.722 62.100 0.159 0.000 1.007 196 T CB 1.071 69.995 68.868 0.093 0.000 1.156 196 T HN 0.832 nan 8.240 nan 0.000 0.490 197 C N 2.680 122.093 119.300 0.189 0.000 2.989 197 C HA 0.899 5.359 4.460 -0.000 0.000 0.397 197 C C 0.123 175.186 174.990 0.121 0.000 1.022 197 C CA 0.816 59.956 59.018 0.204 0.000 1.232 197 C CB 0.303 28.220 27.740 0.295 0.000 1.638 197 C HN 1.432 nan 8.230 nan 0.000 0.534 198 G N 2.609 111.471 108.800 0.104 0.000 2.336 198 G HA2 0.680 4.640 3.960 -0.000 0.000 0.286 198 G HA3 0.680 4.640 3.960 -0.000 0.000 0.286 198 G C -0.532 174.411 174.900 0.071 0.000 1.269 198 G CA 0.146 45.289 45.100 0.072 0.000 0.873 198 G HN 1.832 nan 8.290 nan 0.000 0.494 199 A N 0.396 123.253 122.820 0.061 0.000 2.520 199 A HA 0.562 4.882 4.320 -0.000 0.000 0.235 199 A C -0.661 176.958 177.584 0.059 0.000 1.065 199 A CA 0.434 52.510 52.037 0.064 0.000 0.764 199 A CB -0.093 18.949 19.000 0.069 0.000 1.002 199 A HN 0.363 nan 8.150 nan 0.000 0.502 200 P HA -0.261 nan 4.420 nan 0.000 0.215 200 P C 1.720 179.043 177.300 0.040 0.000 1.163 200 P CA 2.686 65.813 63.100 0.045 0.000 0.894 200 P CB 0.075 31.797 31.700 0.038 0.000 0.791 201 A N -1.077 121.766 122.820 0.038 0.000 1.978 201 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 201 A C 2.243 179.843 177.584 0.028 0.000 1.170 201 A CA 1.972 54.025 52.037 0.026 0.000 0.636 201 A CB -1.457 17.558 19.000 0.025 0.000 0.810 201 A HN 0.176 nan 8.150 nan 0.000 0.448 202 M N -0.727 118.899 119.600 0.044 0.000 2.156 202 M HA -0.021 4.459 4.480 -0.000 0.000 0.264 202 M C 1.851 178.177 176.300 0.044 0.000 1.067 202 M CA 1.399 56.725 55.300 0.044 0.000 1.131 202 M CB -0.230 32.398 32.600 0.048 0.000 1.368 202 M HN 0.427 nan 8.290 nan 0.000 0.416 203 L N 0.125 121.378 121.223 0.050 0.000 2.056 203 L HA -0.223 4.117 4.340 -0.000 0.000 0.207 203 L C 2.541 179.440 176.870 0.048 0.000 1.078 203 L CA 1.357 56.232 54.840 0.058 0.000 0.749 203 L CB -0.771 41.329 42.059 0.069 0.000 0.901 203 L HN 0.346 nan 8.230 nan 0.000 0.433 204 K N 0.470 120.892 120.400 0.036 0.000 2.097 204 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 204 K C 2.139 178.755 176.600 0.026 0.000 1.049 204 K CA 1.317 57.619 56.287 0.026 0.000 0.933 204 K CB -0.050 32.459 32.500 0.014 0.000 0.717 204 K HN 0.265 nan 8.250 nan 0.000 0.442 205 A N 0.534 123.369 122.820 0.026 0.000 1.873 205 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 205 A C 2.213 179.832 177.584 0.058 0.000 1.186 205 A CA 1.522 53.575 52.037 0.027 0.000 0.616 205 A CB -0.584 18.425 19.000 0.014 0.000 0.823 205 A HN 0.156 nan 8.150 nan 0.000 0.442 206 V N -0.064 119.892 119.914 0.069 0.000 2.237 206 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 206 V C 2.991 179.168 176.094 0.138 0.000 1.046 206 V CA 1.968 64.330 62.300 0.103 0.000 1.007 206 V CB -1.305 30.549 31.823 0.052 0.000 0.638 206 V HN 0.580 nan 8.190 nan 0.000 0.445 207 A N -0.695 122.178 122.820 0.088 0.000 2.178 207 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 207 A C 2.292 179.919 177.584 0.072 0.000 1.157 207 A CA 1.909 53.994 52.037 0.080 0.000 0.689 207 A CB -0.445 18.586 19.000 0.052 0.000 0.787 207 A HN 0.572 nan 8.150 nan 0.000 0.465 208 K N -0.559 119.879 120.400 0.062 0.000 2.128 208 K HA -0.030 4.290 4.320 -0.000 0.000 0.202 208 K C 1.568 178.178 176.600 0.015 0.000 1.050 208 K CA 0.736 57.041 56.287 0.029 0.000 0.966 208 K CB -0.016 32.492 32.500 0.014 0.000 0.759 208 K HN 0.149 nan 8.250 nan 0.000 0.454 209 K N -0.010 120.418 120.400 0.046 0.000 2.155 209 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 209 K C 0.511 176.991 176.600 -0.201 0.000 1.052 209 K CA 1.108 57.366 56.287 -0.049 0.000 0.948 209 K CB 0.026 32.541 32.500 0.026 0.000 0.728 209 K HN 0.214 nan 8.250 nan 0.000 0.448 210 Y N 2.190 122.477 120.300 -0.022 0.000 2.724 210 Y HA 0.047 4.597 4.550 0.000 0.000 0.370 210 Y C 1.121 177.005 175.900 -0.027 0.000 0.978 210 Y CA -1.072 57.013 58.100 -0.024 0.000 1.443 210 Y CB -0.135 38.313 38.460 -0.020 0.000 1.386 210 Y HN 0.123 nan 8.280 nan 0.000 0.557 211 D N -0.844 119.576 120.400 0.032 0.000 2.097 211 D HA -0.225 4.415 4.640 -0.000 0.000 0.195 211 D C 1.107 177.413 176.300 0.011 0.000 0.989 211 D CA 1.343 55.353 54.000 0.017 0.000 0.827 211 D CB -0.030 40.765 40.800 -0.009 0.000 0.966 211 D HN 0.442 nan 8.370 nan 0.000 0.456 212 Q N 0.003 119.801 119.800 -0.004 0.000 2.488 212 Q HA 0.130 4.470 4.340 -0.000 0.000 0.211 212 Q C 0.879 176.888 176.000 0.015 0.000 0.967 212 Q CA -0.163 55.638 55.803 -0.003 0.000 0.926 212 Q CB 0.313 29.040 28.738 -0.019 0.000 0.992 212 Q HN 0.369 nan 8.270 nan 0.000 0.506 213 L N 1.970 123.221 121.223 0.046 0.000 2.361 213 L HA 0.003 4.343 4.340 -0.000 0.000 0.278 213 L C 1.419 178.279 176.870 -0.016 0.000 1.113 213 L CA -0.108 54.762 54.840 0.050 0.000 0.849 213 L CB 0.728 42.867 42.059 0.133 0.000 1.155 213 L HN 0.122 nan 8.230 nan 0.000 0.452 214 E N 4.448 124.626 120.200 -0.037 0.000 2.076 214 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 214 E C 0.749 177.239 176.600 -0.184 0.000 0.979 214 E CA 0.900 57.255 56.400 -0.075 0.000 0.807 214 E CB 0.297 29.975 29.700 -0.037 0.000 0.761 214 E HN 0.616 nan 8.360 nan 0.000 0.454 215 R N 1.059 121.443 120.500 -0.194 0.000 4.902 215 R HA 0.103 4.443 4.340 -0.000 0.000 0.201 215 R C -0.220 175.704 176.300 -0.627 0.000 2.020 215 R CA -0.211 55.655 56.100 -0.391 0.000 1.674 215 R CB -0.421 29.816 30.300 -0.104 0.000 1.349 215 R HN -0.056 nan 8.270 nan 0.000 0.813 216 L N 1.151 122.010 121.223 -0.606 0.000 2.264 216 L HA 0.299 4.639 4.340 -0.000 0.000 0.287 216 L C -1.293 175.255 176.870 -0.536 0.000 1.039 216 L CA -0.775 53.804 54.840 -0.435 0.000 0.829 216 L CB 0.273 42.227 42.059 -0.174 0.000 1.211 216 L HN 0.130 nan 8.230 nan 0.000 0.427 217 Y N 6.014 126.254 120.300 -0.101 0.000 2.342 217 Y HA 0.544 5.094 4.550 -0.000 0.000 0.338 217 Y C -0.022 175.994 175.900 0.192 0.000 0.965 217 Y CA -0.636 57.484 58.100 0.034 0.000 1.159 217 Y CB 0.949 39.405 38.460 -0.006 0.000 1.157 217 Y HN 0.408 nan 8.280 nan 0.000 0.486 218 I N 2.453 123.207 120.570 0.305 0.000 2.389 218 I HA 0.253 4.423 4.170 -0.000 0.000 0.288 218 I C -0.067 176.202 176.117 0.253 0.000 0.999 218 I CA -0.635 60.833 61.300 0.279 0.000 1.129 218 I CB 1.659 39.778 38.000 0.198 0.000 1.288 218 I HN 0.452 nan 8.210 nan 0.000 0.444 219 S N 7.499 123.348 115.700 0.249 0.000 2.475 219 S HA 0.568 5.038 4.470 -0.000 0.000 0.281 219 S C -0.094 174.581 174.600 0.124 0.000 1.198 219 S CA -0.667 57.585 58.200 0.087 0.000 1.063 219 S CB 0.370 63.626 63.200 0.094 0.000 0.972 219 S HN 0.390 nan 8.310 nan 0.000 0.486 220 M N 3.528 123.195 119.600 0.113 0.000 2.654 220 M HA 0.559 5.039 4.480 -0.000 0.000 0.310 220 M C 0.018 176.338 176.300 0.034 0.000 1.211 220 M CA -0.456 54.920 55.300 0.128 0.000 0.947 220 M CB 1.374 34.126 32.600 0.252 0.000 1.647 220 M HN 0.650 nan 8.290 nan 0.000 0.481 221 E N -0.066 120.149 120.200 0.024 0.000 2.359 221 E HA 0.733 5.083 4.350 -0.000 0.000 0.266 221 E C -1.234 175.353 176.600 -0.020 0.000 0.920 221 E CA -0.618 55.765 56.400 -0.028 0.000 0.788 221 E CB 2.774 32.472 29.700 -0.004 0.000 1.279 221 E HN 0.610 nan 8.360 nan 0.000 0.438 222 S N 0.130 115.803 115.700 -0.046 0.000 2.627 222 S HA 0.301 4.771 4.470 -0.000 0.000 0.268 222 S C -1.727 172.857 174.600 -0.028 0.000 1.130 222 S CA -0.894 57.288 58.200 -0.029 0.000 0.819 222 S CB 0.962 64.142 63.200 -0.033 0.000 1.100 222 S HN 0.320 nan 8.310 nan 0.000 0.465 223 R N 1.780 122.276 120.500 -0.007 0.000 2.389 223 R HA 0.538 4.878 4.340 -0.000 0.000 0.295 223 R C -0.204 176.102 176.300 0.010 0.000 1.075 223 R CA 0.114 56.219 56.100 0.009 0.000 1.005 223 R CB -0.112 30.199 30.300 0.018 0.000 0.987 223 R HN 0.702 nan 8.270 nan 0.000 0.452 224 M N 0.344 119.966 119.600 0.037 0.000 2.727 224 M HA 0.579 5.059 4.480 -0.000 0.000 0.300 224 M C 0.296 176.666 176.300 0.116 0.000 1.246 224 M CA -0.669 54.666 55.300 0.059 0.000 0.835 224 M CB 2.422 35.052 32.600 0.050 0.000 1.755 224 M HN 0.637 nan 8.290 nan 0.000 0.473 225 A N -0.119 122.781 122.820 0.133 0.000 1.780 225 A HA 0.119 4.439 4.320 -0.000 0.000 0.178 225 A C 1.801 179.525 177.584 0.233 0.000 2.054 225 A CA 0.493 52.619 52.037 0.148 0.000 1.289 225 A CB -1.150 17.903 19.000 0.089 0.000 0.942 225 A HN 1.054 nan 8.150 nan 0.000 0.659 226 C N -0.475 118.915 119.300 0.148 0.000 2.425 226 C HA 0.371 4.831 4.460 -0.000 0.000 0.277 226 C C 2.261 177.327 174.990 0.127 0.000 1.280 226 C CA 0.927 60.027 59.018 0.138 0.000 1.744 226 C CB -1.216 26.572 27.740 0.080 0.000 1.989 226 C HN 2.293 nan 8.230 nan 0.000 0.491 227 G N 1.582 110.384 108.800 0.004 0.000 2.184 227 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.264 227 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.264 227 G C 0.510 175.361 174.900 -0.082 0.000 0.975 227 G CA 0.902 45.873 45.100 -0.216 0.000 0.642 227 G HN 1.437 nan 8.290 nan 0.000 0.536 228 I N -4.368 116.184 120.570 -0.031 0.000 4.240 228 I HA 0.607 4.777 4.170 -0.000 0.000 0.331 228 I C 1.462 177.565 176.117 -0.023 0.000 1.381 228 I CA 0.538 61.819 61.300 -0.031 0.000 1.136 228 I CB 0.814 38.802 38.000 -0.020 0.000 1.137 228 I HN 1.112 nan 8.210 nan 0.000 0.411 229 G N 1.501 110.283 108.800 -0.031 0.000 2.184 229 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.206 229 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.206 229 G C 0.870 175.769 174.900 -0.002 0.000 0.995 229 G CA 0.255 45.315 45.100 -0.068 0.000 0.651 229 G HN 0.638 nan 8.290 nan 0.000 0.511 230 A N -0.067 122.791 122.820 0.063 0.000 1.924 230 A HA 0.313 4.633 4.320 -0.000 0.000 0.211 230 A C 2.662 180.383 177.584 0.229 0.000 1.198 230 A CA 2.306 54.431 52.037 0.146 0.000 0.657 230 A CB -0.922 18.133 19.000 0.091 0.000 0.852 230 A HN 1.673 nan 8.150 nan 0.000 0.454 231 C N -4.740 114.657 119.300 0.162 0.000 2.468 231 C HA 0.244 4.704 4.460 -0.000 0.000 0.277 231 C C 1.174 176.326 174.990 0.271 0.000 1.400 231 C CA 0.332 59.453 59.018 0.173 0.000 1.770 231 C CB -1.631 26.171 27.740 0.104 0.000 1.905 231 C HN 0.707 nan 8.230 nan 0.000 0.519 232 Y N -0.264 120.040 120.300 0.006 0.000 4.272 232 Y HA -0.289 4.261 4.550 -0.000 0.000 0.232 232 Y C 1.724 177.617 175.900 -0.011 0.000 1.149 232 Y CA 0.432 58.528 58.100 -0.007 0.000 1.961 232 Y CB -1.814 36.638 38.460 -0.014 0.000 1.611 232 Y HN 0.540 nan 8.280 nan 0.000 0.682 233 A N -0.553 122.305 122.820 0.064 0.000 1.930 233 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 233 A C 1.830 179.415 177.584 0.002 0.000 1.176 233 A CA 1.027 53.089 52.037 0.041 0.000 0.632 233 A CB -0.788 18.237 19.000 0.042 0.000 0.819 233 A HN 1.023 nan 8.150 nan 0.000 0.445 234 C N 0.519 119.797 119.300 -0.037 0.000 2.305 234 C HA 0.541 5.001 4.460 -0.000 0.000 0.361 234 C C 0.871 175.814 174.990 -0.079 0.000 1.312 234 C CA -0.885 58.101 59.018 -0.054 0.000 1.705 234 C CB -2.596 25.106 27.740 -0.065 0.000 1.882 234 C HN 0.466 nan 8.230 nan 0.000 0.587 235 V N -1.390 118.472 119.914 -0.087 0.000 3.051 235 V HA 0.585 4.705 4.120 -0.000 0.000 0.306 235 V C -0.128 175.881 176.094 -0.142 0.000 1.083 235 V CA 0.525 62.746 62.300 -0.131 0.000 1.104 235 V CB 0.861 32.619 31.823 -0.108 0.000 1.027 235 V HN 0.515 nan 8.190 nan 0.000 0.483 236 E N 0.577 120.649 120.200 -0.213 0.000 2.383 236 E HA 0.434 4.784 4.350 -0.000 0.000 0.275 236 E C -1.457 174.984 176.600 -0.265 0.000 0.918 236 E CA -0.706 55.570 56.400 -0.207 0.000 0.764 236 E CB 2.079 31.606 29.700 -0.288 0.000 1.252 236 E HN 0.978 nan 8.360 nan 0.000 0.449 237 H N 0.586 119.573 119.070 -0.138 0.000 2.580 237 H HA 0.104 4.660 4.556 -0.000 0.000 0.322 237 H C -0.270 174.976 175.328 -0.136 0.000 1.082 237 H CA -0.066 55.917 56.048 -0.108 0.000 1.383 237 H CB 0.721 30.446 29.762 -0.062 0.000 1.450 237 H HN 0.135 nan 8.280 nan 0.000 0.505 238 D N 2.951 123.340 120.400 -0.019 0.000 2.346 238 D HA -0.062 4.578 4.640 -0.000 0.000 0.260 238 D C 1.076 177.396 176.300 0.033 0.000 1.252 238 D CA 0.060 54.049 54.000 -0.019 0.000 0.895 238 D CB 0.631 41.470 40.800 0.065 0.000 1.097 238 D HN 0.513 nan 8.370 nan 0.000 0.489 239 K N 3.020 123.421 120.400 0.001 0.000 2.218 239 K HA -0.208 4.112 4.320 -0.000 0.000 0.205 239 K C 1.284 177.899 176.600 0.025 0.000 1.046 239 K CA 1.104 57.397 56.287 0.008 0.000 0.933 239 K CB 0.251 32.747 32.500 -0.006 0.000 0.728 239 K HN 0.527 nan 8.250 nan 0.000 0.454 240 E N -0.013 120.212 120.200 0.041 0.000 2.152 240 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 240 E C -0.363 176.271 176.600 0.056 0.000 0.983 240 E CA 0.797 57.225 56.400 0.048 0.000 0.818 240 E CB 0.291 30.029 29.700 0.063 0.000 0.758 240 E HN 0.129 nan 8.360 nan 0.000 0.467 241 D N -0.853 119.597 120.400 0.084 0.000 2.318 241 D HA 0.020 4.660 4.640 -0.000 0.000 0.233 241 D C 0.120 176.494 176.300 0.124 0.000 1.348 241 D CA -0.119 53.938 54.000 0.094 0.000 0.983 241 D CB 0.605 41.465 40.800 0.101 0.000 1.416 241 D HN -0.198 nan 8.370 nan 0.000 0.558 242 E N 1.038 121.301 120.200 0.106 0.000 2.219 242 E HA -0.141 4.209 4.350 -0.000 0.000 0.198 242 E C 1.411 178.141 176.600 0.216 0.000 0.998 242 E CA 0.898 57.396 56.400 0.164 0.000 0.818 242 E CB -0.036 29.718 29.700 0.091 0.000 0.741 242 E HN 0.427 nan 8.360 nan 0.000 0.477 243 S N -0.237 115.552 115.700 0.148 0.000 2.383 243 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 243 S C 1.003 175.690 174.600 0.145 0.000 1.026 243 S CA 0.383 58.660 58.200 0.128 0.000 0.981 243 S CB -0.346 62.910 63.200 0.094 0.000 0.818 243 S HN 0.441 nan 8.310 nan 0.000 0.472 244 H N 1.153 120.247 119.070 0.040 0.000 2.803 244 H HA 0.432 4.988 4.556 -0.000 0.000 0.330 244 H C -0.263 175.064 175.328 -0.000 0.000 1.057 244 H CA -0.468 55.597 56.048 0.029 0.000 1.458 244 H CB 0.350 30.130 29.762 0.029 0.000 1.470 244 H HN 0.264 nan 8.280 nan 0.000 0.560 245 A N 6.549 129.219 122.820 -0.250 0.000 2.292 245 A HA 0.422 4.742 4.320 -0.000 0.000 0.319 245 A C -0.650 176.633 177.584 -0.502 0.000 1.206 245 A CA -0.732 51.121 52.037 -0.306 0.000 0.835 245 A CB 0.634 19.598 19.000 -0.060 0.000 1.164 245 A HN 0.731 nan 8.150 nan 0.000 0.505 246 L N 2.414 123.387 121.223 -0.417 0.000 2.295 246 L HA 0.383 4.723 4.340 -0.000 0.000 0.285 246 L C 0.090 176.841 176.870 -0.198 0.000 1.035 246 L CA -0.356 54.292 54.840 -0.321 0.000 0.806 246 L CB 1.667 43.478 42.059 -0.414 0.000 1.214 246 L HN 0.672 nan 8.230 nan 0.000 0.426 247 K N 2.405 122.742 120.400 -0.104 0.000 2.253 247 K HA 0.208 4.528 4.320 -0.000 0.000 0.277 247 K C 0.823 177.484 176.600 0.103 0.000 1.053 247 K CA -0.458 55.763 56.287 -0.110 0.000 0.892 247 K CB 2.058 34.397 32.500 -0.268 0.000 1.102 247 K HN 0.377 nan 8.250 nan 0.000 0.469 248 V N 2.071 122.060 119.914 0.125 0.000 2.324 248 V HA -0.368 3.752 4.120 -0.000 0.000 0.250 248 V C 2.383 178.488 176.094 0.017 0.000 1.060 248 V CA 2.241 64.657 62.300 0.192 0.000 1.042 248 V CB -0.729 31.138 31.823 0.074 0.000 0.650 248 V HN 1.024 nan 8.190 nan 0.000 0.450 249 C N -0.310 118.980 119.300 -0.018 0.000 2.440 249 C HA -0.098 4.362 4.460 -0.000 0.000 0.278 249 C C 2.495 177.552 174.990 0.112 0.000 1.295 249 C CA 1.395 60.454 59.018 0.069 0.000 1.738 249 C CB -0.735 27.040 27.740 0.058 0.000 1.987 249 C HN 0.718 nan 8.230 nan 0.000 0.492 250 E N 0.508 120.716 120.200 0.014 0.000 2.175 250 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 250 E C 1.556 178.143 176.600 -0.023 0.000 0.934 250 E CA 0.597 56.990 56.400 -0.012 0.000 0.870 250 E CB -0.030 29.647 29.700 -0.037 0.000 0.838 250 E HN 0.504 nan 8.360 nan 0.000 0.474 251 D N 0.542 120.948 120.400 0.010 0.000 2.162 251 D HA -0.005 4.635 4.640 -0.000 0.000 0.203 251 D C 1.011 177.181 176.300 -0.217 0.000 0.967 251 D CA 1.098 55.130 54.000 0.054 0.000 0.840 251 D CB 0.104 41.061 40.800 0.262 0.000 0.972 251 D HN 0.225 nan 8.370 nan 0.000 0.482 252 G N 0.854 109.435 108.800 -0.366 0.000 2.849 252 G HA2 0.168 4.128 3.960 -0.000 0.000 0.174 252 G HA3 0.168 4.128 3.960 -0.000 0.000 0.174 252 G C -1.778 172.882 174.900 -0.400 0.000 1.370 252 G CA -0.410 44.092 45.100 -0.997 0.000 1.040 252 G HN -0.095 nan 8.290 nan 0.000 0.582 253 P HA -0.008 nan 4.420 nan 0.000 0.223 253 P C 0.783 177.777 177.300 -0.511 0.000 1.151 253 P CA 0.601 63.498 63.100 -0.339 0.000 0.787 253 P CB 0.226 31.803 31.700 -0.206 0.000 0.788 254 V N 0.122 119.674 119.914 -0.604 0.000 2.465 254 V HA 0.408 4.528 4.120 -0.000 0.000 0.279 254 V C -0.717 175.048 176.094 -0.548 0.000 1.045 254 V CA -0.419 61.608 62.300 -0.456 0.000 0.938 254 V CB -0.146 31.357 31.823 -0.533 0.000 0.986 254 V HN -0.206 nan 8.190 nan 0.000 0.467 255 F N 5.076 125.056 119.950 0.050 0.000 2.679 255 F HA 0.731 5.258 4.527 -0.000 0.000 0.341 255 F C -0.350 175.497 175.800 0.079 0.000 1.095 255 F CA -1.006 57.031 58.000 0.061 0.000 1.004 255 F CB 1.275 40.290 39.000 0.025 0.000 1.388 255 F HN 0.273 nan 8.300 nan 0.000 0.505 256 L N 0.658 122.039 121.223 0.263 0.000 2.358 256 L HA 0.825 5.165 4.340 -0.000 0.000 0.268 256 L C 0.287 177.192 176.870 0.057 0.000 1.032 256 L CA -0.676 54.207 54.840 0.071 0.000 0.805 256 L CB 0.913 42.993 42.059 0.036 0.000 1.253 256 L HN 0.781 nan 8.230 nan 0.000 0.452 257 G N 0.475 109.274 108.800 -0.002 0.000 2.797 257 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.686 257 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.686 257 G C 0.183 175.090 174.900 0.013 0.000 1.452 257 G CA 0.252 45.354 45.100 0.004 0.000 0.986 257 G HN 0.973 nan 8.290 nan 0.000 0.595 258 K N 0.988 121.393 120.400 0.009 0.000 2.001 258 K HA 0.026 4.346 4.320 -0.000 0.000 0.221 258 K C 1.398 177.997 176.600 -0.002 0.000 0.991 258 K CA 1.525 57.819 56.287 0.011 0.000 1.047 258 K CB -0.430 32.075 32.500 0.008 0.000 0.867 258 K HN 0.709 nan 8.250 nan 0.000 0.469 259 Q N 0.652 120.446 119.800 -0.010 0.000 2.342 259 Q HA -0.001 4.339 4.340 -0.000 0.000 0.330 259 Q C -0.906 175.074 176.000 -0.033 0.000 1.117 259 Q CA 0.400 56.189 55.803 -0.024 0.000 1.010 259 Q CB 0.071 28.794 28.738 -0.025 0.000 1.204 259 Q HN 0.395 nan 8.270 nan 0.000 0.400 260 L N 2.461 123.640 121.223 -0.073 0.000 2.426 260 L HA 0.218 4.558 4.340 -0.000 0.000 0.271 260 L C -0.371 176.435 176.870 -0.107 0.000 1.169 260 L CA 0.767 55.537 54.840 -0.116 0.000 0.836 260 L CB 0.760 42.646 42.059 -0.289 0.000 1.112 260 L HN 0.702 nan 8.230 nan 0.000 0.465 261 S N 4.428 120.109 115.700 -0.032 0.000 2.647 261 S HA 0.503 4.973 4.470 -0.000 0.000 0.300 261 S C -0.326 174.364 174.600 0.151 0.000 1.129 261 S CA -0.841 57.380 58.200 0.035 0.000 1.029 261 S CB 1.389 64.615 63.200 0.043 0.000 1.007 261 S HN 0.465 nan 8.310 nan 0.000 0.484 262 L N 0.000 121.357 121.223 0.223 0.000 2.949 262 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 262 L CA 0.000 55.075 54.840 0.392 0.000 0.813 262 L CB 0.000 42.260 42.059 0.336 0.000 0.961 262 L HN 0.000 nan 8.230 nan 0.000 0.502