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 2nr0_1_C DATA FIRST_RESID 7 DATA SEQUENCE PPVYKIALGI EYDGSKYYGW QRQNEVRSVQ EKLEKALSQV ANEPITVFCA DATA SEQUENCE GRTDAGVHGT GQVVHFETTA LRKDAAWTLG VNANLPGDIA VRWVKTVPDD DATA SEQUENCE FHARFSATAR RYRYIIYNHR LRPAVLSKGV THFYEPLDAE RMHRAAQCLL DATA SEQUENCE GENDFTSFRA VQCQSRTPWR NVMHINVTRH GPYVVVDIKA NAFVHHMVRN DATA SEQUENCE IVGSLMEVGA HNQPESWIAE LLAAKDRTLA AATAKAEGLY LVAVDYPDRY DATA SEQUENCE DLPKPPMGPL FLAD 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.238 177.300 -0.103 0.000 1.155 7 P CA 0.000 63.070 63.100 -0.050 0.000 0.800 7 P CB 0.000 31.679 31.700 -0.036 0.000 0.726 8 P HA 0.304 nan 4.420 nan 0.000 0.268 8 P C -0.342 176.645 177.300 -0.522 0.000 1.205 8 P CA -0.201 62.734 63.100 -0.275 0.000 0.771 8 P CB 1.007 32.566 31.700 -0.234 0.000 0.858 9 V N 0.945 120.568 119.914 -0.485 0.000 2.732 9 V HA 0.594 4.714 4.120 0.000 0.000 0.310 9 V C -1.005 174.743 176.094 -0.578 0.000 1.053 9 V CA -0.839 61.176 62.300 -0.474 0.000 0.957 9 V CB 1.143 32.846 31.823 -0.200 0.000 1.018 9 V HN 0.414 nan 8.190 nan 0.000 0.452 10 Y N 0.947 121.226 120.300 -0.036 0.000 2.462 10 Y HA 0.803 5.353 4.550 0.000 0.000 0.346 10 Y C 0.401 176.195 175.900 -0.177 0.000 0.976 10 Y CA -0.696 57.361 58.100 -0.073 0.000 1.044 10 Y CB 1.986 40.427 38.460 -0.032 0.000 1.230 10 Y HN 0.912 nan 8.280 nan 0.000 0.455 11 K N 4.365 124.747 120.400 -0.031 0.000 2.483 11 K HA 0.827 5.147 4.320 0.000 0.000 0.256 11 K C -1.067 175.373 176.600 -0.266 0.000 0.961 11 K CA -0.666 55.513 56.287 -0.179 0.000 0.873 11 K CB 0.653 33.114 32.500 -0.066 0.000 1.107 11 K HN 0.689 nan 8.250 nan 0.000 0.432 12 I N -1.208 119.036 120.570 -0.544 0.000 2.846 12 I HA 0.904 5.074 4.170 0.000 0.000 0.307 12 I C -0.105 175.785 176.117 -0.379 0.000 1.053 12 I CA -1.555 59.448 61.300 -0.494 0.000 1.050 12 I CB 1.541 39.151 38.000 -0.649 0.000 1.239 12 I HN 0.589 nan 8.210 nan 0.000 0.439 13 A N 5.379 128.099 122.820 -0.166 0.000 2.320 13 A HA 0.880 5.200 4.320 0.000 0.000 0.334 13 A C -0.825 176.825 177.584 0.109 0.000 1.147 13 A CA -0.689 51.374 52.037 0.042 0.000 0.820 13 A CB 1.366 20.363 19.000 -0.004 0.000 1.218 13 A HN 0.772 nan 8.150 nan 0.000 0.482 14 L N 1.058 122.267 121.223 -0.023 0.000 2.401 14 L HA 0.602 4.942 4.340 0.000 0.000 0.266 14 L C 0.476 176.806 176.870 -0.900 0.000 0.991 14 L CA -0.815 53.808 54.840 -0.362 0.000 0.818 14 L CB 2.510 44.498 42.059 -0.119 0.000 1.321 14 L HN 0.851 nan 8.230 nan 0.000 0.413 15 G N 3.970 111.720 108.800 -1.750 0.000 2.571 15 G HA2 0.444 4.404 3.960 0.000 0.000 0.327 15 G HA3 0.444 4.404 3.960 0.000 0.000 0.327 15 G C -0.233 174.322 174.900 -0.574 0.000 1.008 15 G CA -0.301 43.920 45.100 -1.465 0.000 1.136 15 G HN 0.220 nan 8.290 nan 0.000 0.444 16 I N 1.616 122.065 120.570 -0.203 0.000 2.395 16 I HA 0.293 4.463 4.170 0.000 0.000 0.289 16 I C 0.318 176.505 176.117 0.116 0.000 1.023 16 I CA -0.570 60.759 61.300 0.049 0.000 1.350 16 I CB 1.380 39.566 38.000 0.311 0.000 1.409 16 I HN 0.566 nan 8.210 nan 0.000 0.507 17 E N 7.739 128.016 120.200 0.127 0.000 2.218 17 E HA 0.516 4.866 4.350 0.000 0.000 0.263 17 E C -1.784 174.914 176.600 0.164 0.000 0.879 17 E CA -0.460 55.968 56.400 0.047 0.000 0.762 17 E CB 1.559 31.268 29.700 0.015 0.000 1.166 17 E HN 0.489 nan 8.360 nan 0.000 0.415 18 Y N 0.933 121.294 120.300 0.101 0.000 2.805 18 Y HA 0.662 5.212 4.550 -0.000 0.000 0.323 18 Y C -0.987 174.974 175.900 0.102 0.000 1.279 18 Y CA -1.414 56.744 58.100 0.096 0.000 1.103 18 Y CB 1.056 39.573 38.460 0.096 0.000 1.324 18 Y HN 0.290 nan 8.280 nan 0.000 0.498 19 D N -0.318 120.321 120.400 0.398 0.000 2.346 19 D HA 0.244 4.884 4.640 0.000 0.000 0.255 19 D C 0.674 177.215 176.300 0.402 0.000 1.276 19 D CA -0.304 53.826 54.000 0.216 0.000 0.941 19 D CB 0.997 41.824 40.800 0.045 0.000 1.199 19 D HN 0.970 nan 8.370 nan 0.000 0.537 20 G N 1.750 110.866 108.800 0.527 0.000 2.615 20 G HA2 -0.220 3.740 3.960 0.000 0.000 0.213 20 G HA3 -0.220 3.740 3.960 0.000 0.000 0.213 20 G C 1.404 176.504 174.900 0.334 0.000 1.135 20 G CA 0.835 46.242 45.100 0.512 0.000 0.772 20 G HN 0.481 nan 8.290 nan 0.000 0.542 21 S N 0.556 116.392 115.700 0.226 0.000 2.380 21 S HA -0.197 4.273 4.470 0.000 0.000 0.229 21 S C 2.218 176.840 174.600 0.036 0.000 1.050 21 S CA 2.458 60.720 58.200 0.103 0.000 1.100 21 S CB -0.230 62.974 63.200 0.007 0.000 0.984 21 S HN 0.638 nan 8.310 nan 0.000 0.434 22 K N -0.126 120.232 120.400 -0.071 0.000 2.811 22 K HA 0.438 4.758 4.320 0.000 0.000 0.217 22 K C -0.646 175.718 176.600 -0.394 0.000 1.115 22 K CA -0.345 55.805 56.287 -0.228 0.000 1.179 22 K CB -0.430 31.869 32.500 -0.333 0.000 0.994 22 K HN 0.580 nan 8.250 nan 0.000 0.464 23 Y N -1.816 118.586 120.300 0.170 0.000 2.576 23 Y HA 0.390 4.940 4.550 0.000 0.000 0.346 23 Y C 0.266 176.361 175.900 0.325 0.000 1.018 23 Y CA -1.630 56.609 58.100 0.231 0.000 1.050 23 Y CB 1.977 40.506 38.460 0.114 0.000 1.280 23 Y HN 0.182 nan 8.280 nan 0.000 0.474 24 Y N 1.198 121.619 120.300 0.203 0.000 2.746 24 Y HA 0.463 5.013 4.550 -0.000 0.000 0.312 24 Y C 0.992 176.961 175.900 0.116 0.000 1.117 24 Y CA 0.095 58.270 58.100 0.124 0.000 1.324 24 Y CB 0.247 38.756 38.460 0.080 0.000 1.173 24 Y HN 0.830 nan 8.280 nan 0.000 0.529 25 G N -0.324 108.637 108.800 0.269 0.000 2.373 25 G HA2 -0.233 3.727 3.960 0.000 0.000 0.634 25 G HA3 -0.233 3.727 3.960 0.000 0.000 0.634 25 G C -0.366 174.625 174.900 0.151 0.000 1.267 25 G CA -0.291 44.934 45.100 0.208 0.000 1.008 25 G HN 0.326 nan 8.290 nan 0.000 0.497 26 W N 0.660 121.942 121.300 -0.031 0.000 2.644 26 W HA 0.445 5.105 4.660 -0.000 0.000 0.279 26 W C 1.738 178.209 176.519 -0.080 0.000 1.164 26 W CA 2.204 59.476 57.345 -0.122 0.000 1.457 26 W CB -0.518 28.888 29.460 -0.091 0.000 1.087 26 W HN 1.340 nan 8.180 nan 0.000 0.573 27 Q N 2.914 122.850 119.800 0.226 0.000 2.326 27 Q HA -0.040 4.300 4.340 0.000 0.000 0.314 27 Q C 0.642 176.623 176.000 -0.032 0.000 1.091 27 Q CA 0.828 56.702 55.803 0.118 0.000 0.974 27 Q CB -0.237 28.577 28.738 0.128 0.000 1.220 27 Q HN 0.455 nan 8.270 nan 0.000 0.398 28 R N 0.272 120.736 120.500 -0.060 0.000 3.372 28 R HA 0.277 4.617 4.340 0.000 0.000 0.245 28 R C -0.020 176.252 176.300 -0.046 0.000 1.061 28 R CA 0.884 56.930 56.100 -0.091 0.000 1.113 28 R CB 0.264 30.521 30.300 -0.073 0.000 0.921 28 R HN 0.894 nan 8.270 nan 0.000 0.485 29 Q N -2.390 117.381 119.800 -0.049 0.000 2.611 29 Q HA 0.154 4.494 4.340 0.000 0.000 0.365 29 Q C -1.062 174.916 176.000 -0.036 0.000 0.660 29 Q CA -0.105 55.678 55.803 -0.033 0.000 0.950 29 Q CB 0.548 29.262 28.738 -0.039 0.000 1.130 29 Q HN 0.726 nan 8.270 nan 0.000 0.492 30 N N -1.659 117.018 118.700 -0.038 0.000 1.952 30 N HA 0.173 4.913 4.740 0.000 0.000 0.231 30 N C -0.751 174.732 175.510 -0.045 0.000 1.378 30 N CA 0.978 54.007 53.050 -0.036 0.000 0.828 30 N CB 0.827 39.300 38.487 -0.023 0.000 1.097 30 N HN 0.476 nan 8.380 nan 0.000 0.476 31 E N 0.127 120.292 120.200 -0.059 0.000 4.126 31 E HA 0.596 4.946 4.350 0.000 0.000 0.198 31 E C -0.996 175.524 176.600 -0.133 0.000 1.093 31 E CA -0.094 56.260 56.400 -0.077 0.000 1.471 31 E CB 0.227 29.894 29.700 -0.055 0.000 1.190 31 E HN 0.358 nan 8.360 nan 0.000 0.407 32 V N -0.047 119.772 119.914 -0.159 0.000 3.062 32 V HA 0.399 4.519 4.120 0.000 0.000 0.261 32 V C -1.226 174.755 176.094 -0.189 0.000 1.772 32 V CA -1.008 61.123 62.300 -0.281 0.000 0.967 32 V CB 1.816 33.346 31.823 -0.488 0.000 1.331 32 V HN 0.623 nan 8.190 nan 0.000 0.459 33 R N 2.950 123.346 120.500 -0.174 0.000 2.538 33 R HA 0.519 4.859 4.340 0.000 0.000 0.282 33 R C -0.115 176.256 176.300 0.118 0.000 1.009 33 R CA 0.841 56.963 56.100 0.036 0.000 1.063 33 R CB 0.656 31.050 30.300 0.158 0.000 0.945 33 R HN 0.884 nan 8.270 nan 0.000 0.414 34 S N 0.984 116.685 115.700 0.002 0.000 2.572 34 S HA 0.153 4.623 4.470 0.000 0.000 0.274 34 S C 0.816 175.140 174.600 -0.460 0.000 1.150 34 S CA -1.050 57.060 58.200 -0.149 0.000 0.944 34 S CB 1.787 64.897 63.200 -0.150 0.000 1.071 34 S HN 0.242 nan 8.310 nan 0.000 0.479 35 V N 3.631 123.097 119.914 -0.747 0.000 2.233 35 V HA -0.301 3.819 4.120 0.000 0.000 0.252 35 V C 2.857 178.355 176.094 -0.993 0.000 1.063 35 V CA 2.700 64.387 62.300 -1.021 0.000 1.032 35 V CB -1.332 29.787 31.823 -1.174 0.000 0.645 35 V HN 1.042 nan 8.190 nan 0.000 0.446 36 Q N -0.352 118.691 119.800 -1.262 0.000 1.943 36 Q HA -0.348 3.992 4.340 0.000 0.000 0.213 36 Q C 2.463 178.105 176.000 -0.597 0.000 1.017 36 Q CA 2.585 57.729 55.803 -1.098 0.000 0.874 36 Q CB -0.448 27.770 28.738 -0.867 0.000 0.960 36 Q HN 0.668 nan 8.270 nan 0.000 0.417 37 E N 0.220 120.165 120.200 -0.426 0.000 2.132 37 E HA -0.297 4.053 4.350 0.000 0.000 0.218 37 E C 1.799 178.241 176.600 -0.265 0.000 1.058 37 E CA 2.029 58.266 56.400 -0.272 0.000 0.882 37 E CB -0.123 29.458 29.700 -0.199 0.000 0.774 37 E HN 0.243 nan 8.360 nan 0.000 0.467 38 K N 0.349 120.569 120.400 -0.299 0.000 1.973 38 K HA -0.166 4.154 4.320 0.000 0.000 0.212 38 K C 2.355 178.795 176.600 -0.266 0.000 1.047 38 K CA 0.968 57.110 56.287 -0.241 0.000 0.937 38 K CB -1.213 31.143 32.500 -0.240 0.000 0.721 38 K HN 0.216 nan 8.250 nan 0.000 0.440 39 L N 2.333 123.334 121.223 -0.369 0.000 2.034 39 L HA -0.266 4.074 4.340 0.000 0.000 0.217 39 L C 2.045 178.734 176.870 -0.301 0.000 1.077 39 L CA 1.915 56.552 54.840 -0.338 0.000 0.769 39 L CB -0.636 41.156 42.059 -0.445 0.000 0.890 39 L HN 0.278 nan 8.230 nan 0.000 0.435 40 E N -0.966 119.048 120.200 -0.311 0.000 2.015 40 E HA -0.240 4.110 4.350 0.000 0.000 0.191 40 E C 2.172 178.658 176.600 -0.190 0.000 0.991 40 E CA 1.020 57.263 56.400 -0.262 0.000 0.802 40 E CB -0.268 29.299 29.700 -0.222 0.000 0.759 40 E HN 0.289 nan 8.360 nan 0.000 0.447 41 K N 0.606 120.908 120.400 -0.163 0.000 2.117 41 K HA -0.270 4.050 4.320 0.000 0.000 0.215 41 K C 1.894 178.438 176.600 -0.094 0.000 1.053 41 K CA 1.912 58.130 56.287 -0.114 0.000 0.935 41 K CB -0.288 32.148 32.500 -0.107 0.000 0.719 41 K HN 0.158 nan 8.250 nan 0.000 0.460 42 A N 0.288 123.043 122.820 -0.107 0.000 1.943 42 A HA 0.041 4.361 4.320 0.000 0.000 0.213 42 A C 2.359 179.907 177.584 -0.060 0.000 1.181 42 A CA 0.456 52.450 52.037 -0.072 0.000 0.653 42 A CB -0.338 18.623 19.000 -0.066 0.000 0.833 42 A HN 0.281 nan 8.150 nan 0.000 0.451 43 L N 0.779 121.925 121.223 -0.129 0.000 2.079 43 L HA -0.239 4.101 4.340 0.000 0.000 0.210 43 L C 3.031 179.887 176.870 -0.024 0.000 1.081 43 L CA 1.790 56.543 54.840 -0.145 0.000 0.752 43 L CB -0.223 41.540 42.059 -0.493 0.000 0.896 43 L HN 0.648 nan 8.230 nan 0.000 0.433 44 S N -1.612 114.051 115.700 -0.062 0.000 2.345 44 S HA -0.227 4.243 4.470 0.000 0.000 0.219 44 S C 1.814 176.434 174.600 0.032 0.000 1.031 44 S CA 0.460 58.662 58.200 0.002 0.000 0.984 44 S CB -0.510 62.670 63.200 -0.033 0.000 0.874 44 S HN 0.391 nan 8.310 nan 0.000 0.451 45 Q N 0.408 120.208 119.800 0.001 0.000 2.404 45 Q HA -0.110 4.230 4.340 0.000 0.000 0.214 45 Q C 1.920 177.925 176.000 0.008 0.000 0.992 45 Q CA 1.431 57.234 55.803 -0.001 0.000 0.899 45 Q CB -0.323 28.406 28.738 -0.015 0.000 0.921 45 Q HN 0.567 nan 8.270 nan 0.000 0.453 46 V N -1.006 118.930 119.914 0.036 0.000 2.690 46 V HA 0.007 4.127 4.120 0.000 0.000 0.240 46 V C 1.812 177.915 176.094 0.016 0.000 1.078 46 V CA 1.191 63.492 62.300 0.002 0.000 1.102 46 V CB -0.118 31.712 31.823 0.011 0.000 0.800 46 V HN 0.227 nan 8.190 nan 0.000 0.479 47 A N 0.169 123.099 122.820 0.183 0.000 2.239 47 A HA -0.031 4.289 4.320 0.000 0.000 0.209 47 A C 1.065 178.736 177.584 0.145 0.000 1.171 47 A CA 0.768 52.971 52.037 0.278 0.000 0.768 47 A CB -0.939 18.351 19.000 0.483 0.000 0.790 47 A HN 0.691 nan 8.150 nan 0.000 0.478 48 N N 0.281 119.028 118.700 0.078 0.000 2.678 48 N HA -0.210 4.530 4.740 0.000 0.000 0.268 48 N C -0.624 174.920 175.510 0.057 0.000 1.010 48 N CA 1.441 54.519 53.050 0.047 0.000 0.784 48 N CB -1.137 37.368 38.487 0.029 0.000 0.905 48 N HN 0.880 nan 8.380 nan 0.000 0.552 49 E N -1.787 118.447 120.200 0.057 0.000 3.969 49 E HA 0.125 4.475 4.350 0.000 0.000 0.392 49 E C -3.012 173.612 176.600 0.039 0.000 1.040 49 E CA -1.282 55.147 56.400 0.049 0.000 0.784 49 E CB -0.218 29.520 29.700 0.065 0.000 1.278 49 E HN -0.027 nan 8.360 nan 0.000 0.515 50 P HA -0.135 nan 4.420 nan 0.000 0.240 50 P C -0.446 176.851 177.300 -0.006 0.000 1.079 50 P CA 0.693 63.791 63.100 -0.003 0.000 0.839 50 P CB -0.020 31.677 31.700 -0.004 0.000 0.750 51 I N 3.096 123.649 120.570 -0.029 0.000 2.566 51 I HA 0.290 4.460 4.170 0.000 0.000 0.303 51 I C 0.793 176.849 176.117 -0.101 0.000 0.983 51 I CA 0.105 61.374 61.300 -0.051 0.000 1.235 51 I CB 1.590 39.530 38.000 -0.099 0.000 1.386 51 I HN 0.129 nan 8.210 nan 0.000 0.494 52 T N 4.785 119.273 114.554 -0.109 0.000 2.879 52 T HA 0.500 4.850 4.350 0.000 0.000 0.290 52 T C -0.312 174.265 174.700 -0.205 0.000 0.993 52 T CA -0.532 61.503 62.100 -0.108 0.000 0.975 52 T CB 2.045 70.902 68.868 -0.019 0.000 0.981 52 T HN 0.456 nan 8.240 nan 0.000 0.439 53 V N 0.794 120.620 119.914 -0.148 0.000 2.850 53 V HA 0.779 4.899 4.120 0.000 0.000 0.315 53 V C -0.992 175.201 176.094 0.165 0.000 1.064 53 V CA -1.065 61.145 62.300 -0.150 0.000 0.979 53 V CB 1.388 33.149 31.823 -0.103 0.000 1.039 53 V HN 0.860 nan 8.190 nan 0.000 0.452 54 F N 2.303 122.130 119.950 -0.206 0.000 2.444 54 F HA 0.531 5.058 4.527 -0.000 0.000 0.342 54 F C 0.808 176.603 175.800 -0.008 0.000 1.121 54 F CA -0.870 57.004 58.000 -0.210 0.000 0.997 54 F CB 1.646 40.243 39.000 -0.671 0.000 1.130 54 F HN 0.909 nan 8.300 nan 0.000 0.454 55 C N 2.464 121.936 119.300 0.287 0.000 2.640 55 C HA 0.614 5.074 4.460 0.000 0.000 0.330 55 C C 1.273 176.322 174.990 0.098 0.000 1.416 55 C CA 0.340 59.396 59.018 0.064 0.000 2.396 55 C CB 0.580 28.211 27.740 -0.181 0.000 2.330 55 C HN 0.986 nan 8.230 nan 0.000 0.704 56 A N 0.033 122.848 122.820 -0.008 0.000 2.653 56 A HA 0.582 4.902 4.320 0.000 0.000 0.248 56 A C 0.536 178.139 177.584 0.030 0.000 1.211 56 A CA 0.689 52.801 52.037 0.125 0.000 0.991 56 A CB 0.131 19.283 19.000 0.253 0.000 1.252 56 A HN 1.870 nan 8.150 nan 0.000 0.593 57 G N 0.419 109.167 108.800 -0.086 0.000 3.967 57 G HA2 0.349 4.309 3.960 0.000 0.000 0.275 57 G HA3 0.349 4.309 3.960 0.000 0.000 0.275 57 G C -0.527 174.307 174.900 -0.110 0.000 3.717 57 G CA -0.862 44.215 45.100 -0.040 0.000 0.565 57 G HN 0.210 nan 8.290 nan 0.000 0.255 58 R N 2.227 122.675 120.500 -0.085 0.000 3.147 58 R HA 0.082 4.422 4.340 0.000 0.000 0.230 58 R C 1.492 177.829 176.300 0.060 0.000 1.549 58 R CA 0.616 56.684 56.100 -0.053 0.000 1.025 58 R CB -0.645 29.687 30.300 0.053 0.000 1.180 58 R HN 0.600 nan 8.270 nan 0.000 0.575 59 T N -1.429 113.174 114.554 0.082 0.000 2.855 59 T HA -0.031 4.319 4.350 0.000 0.000 0.322 59 T C 0.464 175.267 174.700 0.172 0.000 1.088 59 T CA -0.639 61.566 62.100 0.175 0.000 1.104 59 T CB 0.803 69.835 68.868 0.274 0.000 0.996 59 T HN 0.255 nan 8.240 nan 0.000 0.549 60 D N 0.483 120.959 120.400 0.127 0.000 2.398 60 D HA 0.516 5.156 4.640 0.000 0.000 0.264 60 D C 0.167 176.543 176.300 0.127 0.000 1.263 60 D CA -0.017 54.050 54.000 0.112 0.000 1.037 60 D CB 0.080 40.924 40.800 0.074 0.000 1.101 60 D HN 0.959 nan 8.370 nan 0.000 0.551 61 A N -0.508 122.369 122.820 0.096 0.000 2.396 61 A HA 0.513 4.833 4.320 0.000 0.000 0.279 61 A C 0.945 178.554 177.584 0.042 0.000 1.165 61 A CA 0.289 52.372 52.037 0.076 0.000 0.824 61 A CB -0.632 18.378 19.000 0.017 0.000 1.100 61 A HN 0.799 nan 8.150 nan 0.000 0.516 62 G N 1.420 110.275 108.800 0.091 0.000 2.212 62 G HA2 -0.087 3.873 3.960 0.000 0.000 0.255 62 G HA3 -0.087 3.873 3.960 0.000 0.000 0.255 62 G C -0.139 174.749 174.900 -0.020 0.000 1.062 62 G CA 0.099 45.244 45.100 0.075 0.000 0.815 62 G HN 1.445 nan 8.290 nan 0.000 0.497 63 V N 1.748 121.692 119.914 0.050 0.000 2.326 63 V HA 0.366 4.486 4.120 0.000 0.000 0.281 63 V C 0.790 176.893 176.094 0.015 0.000 1.015 63 V CA -1.103 61.145 62.300 -0.087 0.000 0.823 63 V CB 0.432 32.270 31.823 0.024 0.000 1.009 63 V HN 0.518 nan 8.190 nan 0.000 0.436 64 H N 2.271 121.209 119.070 -0.219 0.000 2.836 64 H HA 0.534 5.090 4.556 0.000 0.000 0.368 64 H C 0.722 175.821 175.328 -0.382 0.000 1.164 64 H CA 0.204 56.031 56.048 -0.369 0.000 1.425 64 H CB 0.873 30.109 29.762 -0.876 0.000 1.414 64 H HN 0.781 nan 8.280 nan 0.000 0.614 65 G N -0.744 107.729 108.800 -0.546 0.000 2.667 65 G HA2 0.424 4.384 3.960 0.000 0.000 0.298 65 G HA3 0.424 4.384 3.960 0.000 0.000 0.298 65 G C 0.250 174.905 174.900 -0.409 0.000 1.377 65 G CA -0.244 44.489 45.100 -0.612 0.000 0.964 65 G HN 0.728 nan 8.290 nan 0.000 0.493 66 T N -2.511 111.944 114.554 -0.165 0.000 3.092 66 T HA 0.250 4.600 4.350 0.000 0.000 0.273 66 T C 1.347 176.039 174.700 -0.013 0.000 0.898 66 T CA 1.056 63.120 62.100 -0.059 0.000 0.868 66 T CB 0.749 69.629 68.868 0.019 0.000 1.228 66 T HN 1.187 nan 8.240 nan 0.000 0.555 67 G N 1.180 109.968 108.800 -0.021 0.000 3.863 67 G HA2 0.378 4.338 3.960 0.000 0.000 0.290 67 G HA3 0.378 4.338 3.960 0.000 0.000 0.290 67 G C 0.052 174.981 174.900 0.050 0.000 1.018 67 G CA -0.380 44.753 45.100 0.054 0.000 0.824 67 G HN 0.435 nan 8.290 nan 0.000 0.507 68 Q N 1.009 120.804 119.800 -0.008 0.000 2.330 68 Q HA 0.399 4.739 4.340 0.000 0.000 0.279 68 Q C -0.506 175.524 176.000 0.050 0.000 1.024 68 Q CA 0.336 56.138 55.803 -0.000 0.000 0.900 68 Q CB 1.213 29.994 28.738 0.071 0.000 1.221 68 Q HN 0.025 nan 8.270 nan 0.000 0.396 69 V N 5.157 125.130 119.914 0.100 0.000 2.656 69 V HA 0.742 4.862 4.120 0.000 0.000 0.307 69 V C -0.706 175.502 176.094 0.189 0.000 1.051 69 V CA -0.553 61.859 62.300 0.187 0.000 0.893 69 V CB 1.792 33.883 31.823 0.446 0.000 0.999 69 V HN 0.719 nan 8.190 nan 0.000 0.426 70 V N 1.227 121.254 119.914 0.189 0.000 3.049 70 V HA 0.775 4.895 4.120 0.000 0.000 0.309 70 V C -1.093 175.173 176.094 0.286 0.000 1.148 70 V CA -0.553 61.892 62.300 0.241 0.000 0.990 70 V CB 2.174 34.149 31.823 0.253 0.000 1.039 70 V HN 1.119 nan 8.190 nan 0.000 0.430 71 H N 2.324 121.513 119.070 0.197 0.000 2.768 71 H HA 0.851 5.407 4.556 -0.000 0.000 0.371 71 H C -1.920 173.416 175.328 0.013 0.000 1.151 71 H CA -0.949 55.166 56.048 0.112 0.000 1.165 71 H CB 2.310 32.155 29.762 0.139 0.000 1.722 71 H HN 0.981 nan 8.280 nan 0.000 0.543 72 F N -0.690 119.060 119.950 -0.333 0.000 2.613 72 F HA 0.593 5.120 4.527 0.000 0.000 0.310 72 F C -0.877 174.746 175.800 -0.295 0.000 1.085 72 F CA -1.197 56.504 58.000 -0.498 0.000 0.945 72 F CB 1.420 40.168 39.000 -0.421 0.000 1.298 72 F HN 0.508 nan 8.300 nan 0.000 0.455 73 E N 0.285 120.332 120.200 -0.256 0.000 2.250 73 E HA 0.637 4.987 4.350 0.000 0.000 0.269 73 E C -0.980 175.574 176.600 -0.077 0.000 1.018 73 E CA -0.956 55.324 56.400 -0.200 0.000 0.873 73 E CB 1.996 31.621 29.700 -0.125 0.000 1.134 73 E HN 0.793 nan 8.360 nan 0.000 0.403 74 T N -0.753 113.779 114.554 -0.037 0.000 3.128 74 T HA 0.060 4.410 4.350 0.000 0.000 0.363 74 T C 0.479 175.250 174.700 0.119 0.000 1.610 74 T CA -0.100 62.058 62.100 0.096 0.000 1.126 74 T CB 1.107 70.120 68.868 0.243 0.000 1.416 74 T HN 0.595 nan 8.240 nan 0.000 0.480 75 T N 1.374 115.984 114.554 0.093 0.000 2.978 75 T HA 0.369 4.719 4.350 0.000 0.000 0.262 75 T C 1.256 176.109 174.700 0.255 0.000 1.063 75 T CA 0.781 62.898 62.100 0.028 0.000 1.140 75 T CB -0.398 68.473 68.868 0.004 0.000 0.886 75 T HN 1.121 nan 8.240 nan 0.000 0.470 76 A N 1.991 124.983 122.820 0.286 0.000 2.561 76 A HA 0.416 4.736 4.320 0.000 0.000 0.251 76 A C 0.113 177.914 177.584 0.362 0.000 1.062 76 A CA -0.280 51.930 52.037 0.288 0.000 0.761 76 A CB -0.554 18.607 19.000 0.269 0.000 0.986 76 A HN 0.605 nan 8.150 nan 0.000 0.510 77 L N 5.433 126.796 121.223 0.234 0.000 2.315 77 L HA 0.335 4.675 4.340 0.000 0.000 0.278 77 L C 0.266 177.101 176.870 -0.059 0.000 1.088 77 L CA 0.109 54.984 54.840 0.059 0.000 0.899 77 L CB 0.038 42.134 42.059 0.061 0.000 1.277 77 L HN 0.678 nan 8.230 nan 0.000 0.431 78 R N 3.252 123.671 120.500 -0.134 0.000 2.474 78 R HA 0.504 4.844 4.340 0.000 0.000 0.295 78 R C 1.136 177.238 176.300 -0.329 0.000 0.980 78 R CA 0.039 55.917 56.100 -0.369 0.000 0.934 78 R CB 0.837 30.585 30.300 -0.920 0.000 1.101 78 R HN 0.537 nan 8.270 nan 0.000 0.469 79 K N 1.888 122.124 120.400 -0.273 0.000 1.987 79 K HA -0.275 4.045 4.320 0.000 0.000 0.232 79 K C 0.751 177.269 176.600 -0.137 0.000 1.003 79 K CA 2.744 58.927 56.287 -0.172 0.000 1.066 79 K CB -0.571 31.842 32.500 -0.146 0.000 0.718 79 K HN 0.838 nan 8.250 nan 0.000 0.477 80 D N -5.744 114.569 120.400 -0.145 0.000 1.068 80 D HA 0.196 4.836 4.640 0.000 0.000 0.853 80 D C 1.431 177.741 176.300 0.017 0.000 0.459 80 D CA 0.731 54.739 54.000 0.014 0.000 1.343 80 D CB -0.692 40.149 40.800 0.068 0.000 1.269 80 D HN 0.488 nan 8.370 nan 0.000 0.405 81 A N 0.860 123.664 122.820 -0.027 0.000 2.216 81 A HA 0.331 4.651 4.320 0.000 0.000 0.214 81 A C 2.009 179.563 177.584 -0.051 0.000 1.160 81 A CA 2.011 54.043 52.037 -0.009 0.000 0.725 81 A CB -0.479 18.509 19.000 -0.019 0.000 0.784 81 A HN 0.298 nan 8.150 nan 0.000 0.472 82 A N -0.781 121.937 122.820 -0.169 0.000 1.872 82 A HA -0.077 4.243 4.320 0.000 0.000 0.214 82 A C 1.896 179.378 177.584 -0.169 0.000 1.187 82 A CA 1.004 52.864 52.037 -0.296 0.000 0.614 82 A CB -0.860 17.776 19.000 -0.607 0.000 0.826 82 A HN 0.762 nan 8.150 nan 0.000 0.442 83 W N 0.700 122.029 121.300 0.048 0.000 2.611 83 W HA -0.062 4.598 4.660 0.000 0.000 0.251 83 W C 2.309 178.854 176.519 0.045 0.000 1.265 83 W CA 0.953 58.341 57.345 0.071 0.000 1.295 83 W CB 0.042 29.571 29.460 0.115 0.000 1.129 83 W HN 0.591 nan 8.180 nan 0.000 0.630 84 T N -2.791 111.899 114.554 0.226 0.000 3.422 84 T HA 0.032 4.382 4.350 0.000 0.000 0.192 84 T C 1.493 176.242 174.700 0.082 0.000 0.857 84 T CA 0.179 62.364 62.100 0.142 0.000 1.400 84 T CB -0.649 68.297 68.868 0.130 0.000 1.864 84 T HN -0.169 nan 8.240 nan 0.000 0.415 85 L N 2.385 123.641 121.223 0.055 0.000 2.043 85 L HA 0.111 4.451 4.340 0.000 0.000 0.212 85 L C 2.994 179.874 176.870 0.017 0.000 1.075 85 L CA 2.152 57.011 54.840 0.031 0.000 0.752 85 L CB -1.303 40.767 42.059 0.018 0.000 0.891 85 L HN 0.699 nan 8.230 nan 0.000 0.432 86 G N -0.693 108.109 108.800 0.004 0.000 2.484 86 G HA2 -0.200 3.760 3.960 0.000 0.000 0.215 86 G HA3 -0.200 3.760 3.960 0.000 0.000 0.215 86 G C 1.615 176.521 174.900 0.009 0.000 1.219 86 G CA 1.079 46.169 45.100 -0.018 0.000 0.791 86 G HN 0.211 nan 8.290 nan 0.000 0.550 87 V N 1.791 121.736 119.914 0.051 0.000 2.282 87 V HA -0.215 3.905 4.120 0.000 0.000 0.249 87 V C 2.434 178.546 176.094 0.030 0.000 1.057 87 V CA 2.077 64.416 62.300 0.066 0.000 1.032 87 V CB -0.703 31.205 31.823 0.142 0.000 0.645 87 V HN 0.312 nan 8.190 nan 0.000 0.447 88 N N 0.141 118.863 118.700 0.037 0.000 2.635 88 N HA -0.021 4.719 4.740 0.000 0.000 0.191 88 N C 1.297 176.817 175.510 0.016 0.000 1.155 88 N CA 0.984 54.048 53.050 0.024 0.000 0.927 88 N CB -0.226 38.280 38.487 0.032 0.000 0.976 88 N HN 0.552 nan 8.380 nan 0.000 0.448 89 A N -0.371 122.455 122.820 0.011 0.000 2.195 89 A HA 0.161 4.481 4.320 0.000 0.000 0.210 89 A C 0.711 178.294 177.584 -0.001 0.000 1.165 89 A CA 0.295 52.334 52.037 0.004 0.000 0.806 89 A CB 0.158 19.157 19.000 -0.002 0.000 0.847 89 A HN 0.180 nan 8.150 nan 0.000 0.482 90 N N -0.641 118.056 118.700 -0.005 0.000 2.351 90 N HA 0.381 5.121 4.740 0.000 0.000 0.254 90 N C -0.953 174.547 175.510 -0.017 0.000 1.241 90 N CA 0.011 53.054 53.050 -0.012 0.000 0.883 90 N CB 0.755 39.231 38.487 -0.018 0.000 1.202 90 N HN 0.281 nan 8.380 nan 0.000 0.512 91 L N 0.757 121.975 121.223 -0.008 0.000 2.341 91 L HA 0.598 4.938 4.340 0.000 0.000 0.278 91 L C -2.206 174.674 176.870 0.016 0.000 1.005 91 L CA -1.984 52.851 54.840 -0.008 0.000 0.818 91 L CB 1.824 43.877 42.059 -0.010 0.000 1.259 91 L HN -0.163 nan 8.230 nan 0.000 0.418 92 P HA 0.059 nan 4.420 nan 0.000 0.268 92 P C 0.962 178.307 177.300 0.076 0.000 1.204 92 P CA -0.108 63.031 63.100 0.065 0.000 0.768 92 P CB 0.981 32.755 31.700 0.124 0.000 0.842 93 G N 2.858 111.693 108.800 0.058 0.000 2.657 93 G HA2 -0.316 3.644 3.960 0.000 0.000 0.224 93 G HA3 -0.316 3.644 3.960 0.000 0.000 0.224 93 G C 0.792 175.740 174.900 0.080 0.000 1.086 93 G CA 1.271 46.404 45.100 0.056 0.000 0.730 93 G HN 0.634 nan 8.290 nan 0.000 0.602 94 D N -0.560 119.916 120.400 0.127 0.000 2.348 94 D HA 0.080 4.720 4.640 0.000 0.000 0.211 94 D C 0.890 177.311 176.300 0.203 0.000 0.998 94 D CA 0.165 54.272 54.000 0.180 0.000 0.873 94 D CB 0.034 40.997 40.800 0.272 0.000 0.925 94 D HN 0.370 nan 8.370 nan 0.000 0.524 95 I N 0.444 121.100 120.570 0.144 0.000 2.468 95 I HA 0.656 4.826 4.170 0.000 0.000 0.285 95 I C -0.729 175.426 176.117 0.065 0.000 1.039 95 I CA -1.063 60.300 61.300 0.105 0.000 1.074 95 I CB 1.921 39.904 38.000 -0.030 0.000 1.228 95 I HN -0.005 nan 8.210 nan 0.000 0.436 96 A N 5.399 128.266 122.820 0.080 0.000 2.569 96 A HA 0.885 5.205 4.320 0.000 0.000 0.290 96 A C -0.930 176.669 177.584 0.025 0.000 1.136 96 A CA -0.581 51.482 52.037 0.044 0.000 0.710 96 A CB 1.790 20.816 19.000 0.044 0.000 1.303 96 A HN 0.338 nan 8.150 nan 0.000 0.413 97 V N 0.506 120.422 119.914 0.002 0.000 2.997 97 V HA 0.456 4.576 4.120 0.000 0.000 0.311 97 V C 0.999 177.061 176.094 -0.054 0.000 1.066 97 V CA -0.340 61.931 62.300 -0.048 0.000 1.039 97 V CB 1.434 33.247 31.823 -0.017 0.000 1.081 97 V HN 0.994 nan 8.190 nan 0.000 0.467 98 R N 1.125 121.526 120.500 -0.166 0.000 2.507 98 R HA 0.255 4.595 4.340 0.000 0.000 0.230 98 R C -0.337 176.043 176.300 0.133 0.000 0.897 98 R CA 0.280 56.352 56.100 -0.047 0.000 1.006 98 R CB 1.030 31.299 30.300 -0.051 0.000 1.341 98 R HN 0.855 nan 8.270 nan 0.000 0.604 99 W N -1.748 119.600 121.300 0.079 0.000 2.946 99 W HA 0.502 5.162 4.660 -0.000 0.000 0.364 99 W C -2.135 174.427 176.519 0.071 0.000 1.134 99 W CA -0.861 56.525 57.345 0.069 0.000 1.140 99 W CB 0.473 29.961 29.460 0.046 0.000 1.463 99 W HN -0.265 nan 8.180 nan 0.000 0.564 100 V N 1.801 122.104 119.914 0.649 0.000 2.969 100 V HA 0.739 4.859 4.120 0.000 0.000 0.304 100 V C -1.749 174.537 176.094 0.319 0.000 1.192 100 V CA -0.635 61.952 62.300 0.477 0.000 0.962 100 V CB 2.208 34.200 31.823 0.281 0.000 1.045 100 V HN 0.686 nan 8.190 nan 0.000 0.428 101 K N 3.490 124.005 120.400 0.191 0.000 2.619 101 K HA 0.593 4.913 4.320 0.000 0.000 0.251 101 K C -0.308 176.239 176.600 -0.089 0.000 0.987 101 K CA 0.303 56.595 56.287 0.008 0.000 0.844 101 K CB 1.737 34.174 32.500 -0.105 0.000 1.237 101 K HN 1.089 nan 8.250 nan 0.000 0.447 102 T N 0.341 114.845 114.554 -0.083 0.000 2.855 102 T HA 0.433 4.784 4.350 0.000 0.000 0.322 102 T C 0.469 175.079 174.700 -0.151 0.000 1.088 102 T CA 0.085 62.115 62.100 -0.117 0.000 1.104 102 T CB 0.442 69.271 68.868 -0.066 0.000 0.996 102 T HN 0.750 nan 8.240 nan 0.000 0.549 103 V N -2.086 117.737 119.914 -0.152 0.000 3.216 103 V HA 0.768 4.888 4.120 0.000 0.000 0.302 103 V C -3.194 172.890 176.094 -0.016 0.000 1.286 103 V CA -2.673 59.540 62.300 -0.146 0.000 1.048 103 V CB 1.142 32.702 31.823 -0.439 0.000 1.081 103 V HN 0.778 nan 8.190 nan 0.000 0.442 104 P HA 0.428 nan 4.420 nan 0.000 0.277 104 P C -0.234 177.159 177.300 0.154 0.000 1.240 104 P CA -0.095 63.084 63.100 0.131 0.000 0.798 104 P CB 0.631 32.436 31.700 0.175 0.000 0.979 105 D N 0.377 120.844 120.400 0.112 0.000 2.203 105 D HA -0.210 4.430 4.640 0.000 0.000 0.199 105 D C 1.207 177.588 176.300 0.136 0.000 0.997 105 D CA 1.369 55.429 54.000 0.099 0.000 0.863 105 D CB -0.323 40.524 40.800 0.077 0.000 0.928 105 D HN 0.535 nan 8.370 nan 0.000 0.458 106 D N -0.141 120.379 120.400 0.200 0.000 2.311 106 D HA -0.193 4.447 4.640 0.000 0.000 0.212 106 D C 0.670 177.139 176.300 0.281 0.000 0.972 106 D CA 0.177 54.330 54.000 0.255 0.000 0.887 106 D CB -0.439 40.537 40.800 0.294 0.000 0.915 106 D HN 0.247 nan 8.370 nan 0.000 0.497 107 F N 1.614 121.558 119.950 -0.010 0.000 2.375 107 F HA 0.347 4.874 4.527 0.000 0.000 0.333 107 F C -0.024 175.550 175.800 -0.376 0.000 1.104 107 F CA -0.500 57.211 58.000 -0.482 0.000 1.149 107 F CB 0.829 39.385 39.000 -0.740 0.000 1.190 107 F HN -0.110 nan 8.300 nan 0.000 0.533 108 H N 5.092 123.233 119.070 -1.548 0.000 3.243 108 H HA 0.298 4.854 4.556 0.000 0.000 0.330 108 H C 0.343 175.109 175.328 -0.937 0.000 1.269 108 H CA -0.219 55.134 56.048 -1.158 0.000 1.632 108 H CB 1.146 30.655 29.762 -0.422 0.000 1.982 108 H HN 0.828 nan 8.280 nan 0.000 0.536 109 A N 4.249 126.698 122.820 -0.618 0.000 2.038 109 A HA -0.281 4.039 4.320 0.000 0.000 0.224 109 A C 2.325 180.181 177.584 0.454 0.000 1.190 109 A CA 2.402 54.543 52.037 0.174 0.000 0.668 109 A CB -0.347 18.979 19.000 0.544 0.000 0.820 109 A HN 0.704 nan 8.150 nan 0.000 0.474 110 R N -2.886 117.968 120.500 0.590 0.000 2.105 110 R HA 0.103 4.443 4.340 0.000 0.000 0.214 110 R C 1.710 178.237 176.300 0.379 0.000 1.091 110 R CA 0.825 57.167 56.100 0.403 0.000 1.007 110 R CB -0.109 30.416 30.300 0.376 0.000 0.912 110 R HN 0.426 nan 8.270 nan 0.000 0.450 111 F N 0.664 120.479 119.950 -0.225 0.000 2.188 111 F HA 0.158 4.685 4.527 -0.000 0.000 0.289 111 F C 2.324 178.039 175.800 -0.143 0.000 1.082 111 F CA 0.700 58.525 58.000 -0.292 0.000 1.282 111 F CB -0.900 37.786 39.000 -0.523 0.000 1.060 111 F HN -0.093 nan 8.300 nan 0.000 0.493 112 S N 0.332 116.074 115.700 0.069 0.000 2.484 112 S HA -0.096 4.374 4.470 0.000 0.000 0.250 112 S C 1.150 175.826 174.600 0.127 0.000 0.995 112 S CA 0.523 58.760 58.200 0.061 0.000 0.967 112 S CB -1.025 62.020 63.200 -0.258 0.000 0.752 112 S HN 0.284 nan 8.310 nan 0.000 0.517 113 A N 1.687 124.505 122.820 -0.004 0.000 2.540 113 A HA 0.291 4.611 4.320 0.000 0.000 0.239 113 A C 1.503 178.987 177.584 -0.167 0.000 1.061 113 A CA 0.487 52.334 52.037 -0.318 0.000 0.758 113 A CB 0.137 18.968 19.000 -0.281 0.000 0.991 113 A HN 0.434 nan 8.150 nan 0.000 0.502 114 T N -0.783 113.663 114.554 -0.180 0.000 3.023 114 T HA 0.543 4.893 4.350 0.000 0.000 0.249 114 T C 0.429 175.065 174.700 -0.106 0.000 1.050 114 T CA 0.865 62.911 62.100 -0.089 0.000 1.088 114 T CB -0.041 68.805 68.868 -0.036 0.000 0.946 114 T HN 2.077 nan 8.240 nan 0.000 0.480 115 A N 0.435 123.170 122.820 -0.141 0.000 2.583 115 A HA 0.716 5.036 4.320 0.000 0.000 0.298 115 A C -1.259 176.257 177.584 -0.112 0.000 1.055 115 A CA -1.185 50.781 52.037 -0.119 0.000 0.714 115 A CB 1.144 20.095 19.000 -0.082 0.000 1.277 115 A HN 0.346 nan 8.150 nan 0.000 0.406 116 R N 0.246 120.705 120.500 -0.069 0.000 2.778 116 R HA 0.817 5.157 4.340 0.000 0.000 0.277 116 R C -0.241 176.120 176.300 0.101 0.000 0.977 116 R CA -0.802 55.294 56.100 -0.007 0.000 0.950 116 R CB 2.308 32.648 30.300 0.067 0.000 1.165 116 R HN 0.734 nan 8.270 nan 0.000 0.474 117 R N 1.894 122.407 120.500 0.022 0.000 2.621 117 R HA 0.377 4.717 4.340 0.000 0.000 0.284 117 R C -1.554 174.713 176.300 -0.055 0.000 0.998 117 R CA -0.507 55.662 56.100 0.114 0.000 0.895 117 R CB 1.149 31.514 30.300 0.109 0.000 1.195 117 R HN 0.566 nan 8.270 nan 0.000 0.450 118 Y N 1.367 121.737 120.300 0.116 0.000 2.633 118 Y HA 0.601 5.151 4.550 -0.000 0.000 0.339 118 Y C 0.050 175.978 175.900 0.048 0.000 1.045 118 Y CA -0.872 57.254 58.100 0.043 0.000 1.098 118 Y CB 2.183 40.595 38.460 -0.080 0.000 1.296 118 Y HN 0.335 nan 8.280 nan 0.000 0.494 119 R N 0.526 121.186 120.500 0.268 0.000 2.698 119 R HA 0.407 4.747 4.340 0.000 0.000 0.275 119 R C -2.174 174.292 176.300 0.276 0.000 1.001 119 R CA -1.065 55.144 56.100 0.182 0.000 0.896 119 R CB 2.642 32.992 30.300 0.083 0.000 1.218 119 R HN 0.758 nan 8.270 nan 0.000 0.462 120 Y N 2.873 123.204 120.300 0.051 0.000 2.391 120 Y HA 0.442 4.992 4.550 0.000 0.000 0.341 120 Y C -0.813 175.132 175.900 0.075 0.000 0.965 120 Y CA -1.114 57.025 58.100 0.064 0.000 1.067 120 Y CB 1.357 39.807 38.460 -0.016 0.000 1.199 120 Y HN 0.355 nan 8.280 nan 0.000 0.450 121 I N 7.808 128.240 120.570 -0.229 0.000 2.328 121 I HA 0.324 4.494 4.170 0.000 0.000 0.287 121 I C -0.473 175.548 176.117 -0.161 0.000 1.012 121 I CA -0.532 60.710 61.300 -0.096 0.000 1.195 121 I CB 0.880 38.878 38.000 -0.003 0.000 1.350 121 I HN 0.543 nan 8.210 nan 0.000 0.464 122 I N 6.480 127.049 120.570 -0.002 0.000 2.377 122 I HA 0.208 4.378 4.170 0.000 0.000 0.293 122 I C -0.730 175.473 176.117 0.142 0.000 0.987 122 I CA -0.977 60.346 61.300 0.038 0.000 1.185 122 I CB 1.698 39.736 38.000 0.063 0.000 1.341 122 I HN 0.372 nan 8.210 nan 0.000 0.455 123 Y N 6.300 126.599 120.300 -0.003 0.000 2.404 123 Y HA 0.273 4.823 4.550 -0.000 0.000 0.344 123 Y C -0.049 175.910 175.900 0.098 0.000 0.970 123 Y CA -0.986 57.038 58.100 -0.127 0.000 1.180 123 Y CB 0.659 39.022 38.460 -0.162 0.000 1.138 123 Y HN 0.512 nan 8.280 nan 0.000 0.510 124 N N 4.723 123.297 118.700 -0.211 0.000 2.949 124 N HA 0.162 4.902 4.740 0.000 0.000 0.243 124 N C -1.865 173.536 175.510 -0.182 0.000 1.113 124 N CA -0.141 52.863 53.050 -0.077 0.000 0.980 124 N CB -0.286 38.219 38.487 0.030 0.000 1.256 124 N HN 0.699 nan 8.380 nan 0.000 0.508 125 H N 0.018 118.877 119.070 -0.351 0.000 2.974 125 H HA 0.339 4.895 4.556 -0.000 0.000 0.366 125 H C 0.255 175.600 175.328 0.028 0.000 1.155 125 H CA -0.846 55.029 56.048 -0.288 0.000 1.186 125 H CB 1.190 30.548 29.762 -0.672 0.000 1.799 125 H HN 0.190 nan 8.280 nan 0.000 0.541 126 R N 2.695 122.867 120.500 -0.547 0.000 2.357 126 R HA 0.124 4.464 4.340 0.000 0.000 0.202 126 R C -0.419 175.652 176.300 -0.382 0.000 1.047 126 R CA 0.685 56.554 56.100 -0.384 0.000 1.034 126 R CB -0.076 30.067 30.300 -0.261 0.000 0.875 126 R HN 0.486 nan 8.270 nan 0.000 0.473 127 L N 0.646 121.486 121.223 -0.638 0.000 2.381 127 L HA 0.403 4.743 4.340 0.000 0.000 0.268 127 L C -0.035 176.937 176.870 0.171 0.000 0.997 127 L CA -1.149 53.644 54.840 -0.079 0.000 0.818 127 L CB 2.065 44.089 42.059 -0.057 0.000 1.310 127 L HN -0.006 nan 8.230 nan 0.000 0.416 128 R N 3.271 123.891 120.500 0.201 0.000 2.758 128 R HA 0.160 4.500 4.340 0.000 0.000 0.263 128 R C -2.399 173.851 176.300 -0.083 0.000 1.010 128 R CA -0.457 55.554 56.100 -0.149 0.000 1.114 128 R CB 0.428 30.777 30.300 0.082 0.000 0.985 128 R HN 0.337 nan 8.270 nan 0.000 0.439 129 P HA 0.264 nan 4.420 nan 0.000 0.292 129 P C -1.336 175.864 177.300 -0.167 0.000 1.300 129 P CA -0.508 62.409 63.100 -0.306 0.000 0.900 129 P CB 2.279 33.466 31.700 -0.854 0.000 1.139 130 A N 2.370 125.118 122.820 -0.120 0.000 2.051 130 A HA 0.207 4.527 4.320 0.000 0.000 0.218 130 A C 0.651 178.200 177.584 -0.059 0.000 1.575 130 A CA 0.483 52.484 52.037 -0.060 0.000 0.700 130 A CB -0.887 18.098 19.000 -0.025 0.000 1.245 130 A HN 0.372 nan 8.150 nan 0.000 0.536 131 V N 1.212 121.095 119.914 -0.051 0.000 2.681 131 V HA 0.027 4.147 4.120 0.000 0.000 0.306 131 V C 1.051 177.118 176.094 -0.044 0.000 1.077 131 V CA 1.161 63.442 62.300 -0.032 0.000 1.224 131 V CB 0.137 31.955 31.823 -0.008 0.000 0.879 131 V HN 0.788 nan 8.190 nan 0.000 0.494 132 L N 4.389 125.595 121.223 -0.029 0.000 4.040 132 L HA -0.245 4.095 4.340 0.000 0.000 0.410 132 L C 1.911 178.774 176.870 -0.011 0.000 1.187 132 L CA 1.533 56.360 54.840 -0.021 0.000 0.956 132 L CB -1.410 40.641 42.059 -0.013 0.000 2.022 132 L HN 0.986 nan 8.230 nan 0.000 0.897 133 S N -0.352 115.333 115.700 -0.025 0.000 2.381 133 S HA -0.272 4.198 4.470 0.000 0.000 0.230 133 S C 1.652 176.267 174.600 0.025 0.000 1.052 133 S CA 2.181 60.370 58.200 -0.018 0.000 1.068 133 S CB -0.037 63.156 63.200 -0.013 0.000 0.918 133 S HN 0.564 nan 8.310 nan 0.000 0.448 134 K N 0.104 120.523 120.400 0.032 0.000 2.410 134 K HA 0.343 4.663 4.320 0.000 0.000 0.200 134 K C 1.136 177.825 176.600 0.149 0.000 1.023 134 K CA 0.458 56.791 56.287 0.076 0.000 1.149 134 K CB 0.043 32.573 32.500 0.050 0.000 0.859 134 K HN 0.365 nan 8.250 nan 0.000 0.514 135 G N -0.466 108.416 108.800 0.136 0.000 3.044 135 G HA2 0.209 4.169 3.960 0.000 0.000 0.223 135 G HA3 0.209 4.169 3.960 0.000 0.000 0.223 135 G C -0.219 174.917 174.900 0.392 0.000 1.123 135 G CA 0.215 45.490 45.100 0.292 0.000 0.765 135 G HN 0.123 nan 8.290 nan 0.000 0.546 136 V N -2.935 117.100 119.914 0.202 0.000 2.971 136 V HA 0.702 4.822 4.120 0.000 0.000 0.309 136 V C -0.614 175.525 176.094 0.075 0.000 1.130 136 V CA -0.867 61.513 62.300 0.134 0.000 0.964 136 V CB 1.371 33.281 31.823 0.144 0.000 1.029 136 V HN -0.100 nan 8.190 nan 0.000 0.427 137 T N 2.906 117.462 114.554 0.002 0.000 2.817 137 T HA 0.351 4.701 4.350 0.000 0.000 0.293 137 T C -0.374 174.466 174.700 0.233 0.000 0.964 137 T CA 0.152 62.292 62.100 0.067 0.000 1.085 137 T CB -0.075 68.769 68.868 -0.040 0.000 0.921 137 T HN 0.925 nan 8.240 nan 0.000 0.502 138 H N 2.951 122.121 119.070 0.167 0.000 2.556 138 H HA 0.461 5.017 4.556 -0.000 0.000 0.310 138 H C -1.421 174.030 175.328 0.205 0.000 1.057 138 H CA -0.872 55.316 56.048 0.233 0.000 1.264 138 H CB 0.405 30.312 29.762 0.241 0.000 1.404 138 H HN 0.487 nan 8.280 nan 0.000 0.462 139 F N 6.799 126.747 119.950 -0.003 0.000 2.518 139 F HA 0.159 4.686 4.527 0.000 0.000 0.323 139 F C -0.652 174.961 175.800 -0.311 0.000 1.129 139 F CA -0.821 56.999 58.000 -0.299 0.000 0.920 139 F CB 0.672 39.562 39.000 -0.183 0.000 1.160 139 F HN 0.548 nan 8.300 nan 0.000 0.440 140 Y N 1.377 121.203 120.300 -0.791 0.000 2.337 140 Y HA 0.120 4.670 4.550 0.000 0.000 0.247 140 Y C 0.506 176.168 175.900 -0.396 0.000 1.036 140 Y CA 0.071 57.832 58.100 -0.566 0.000 1.041 140 Y CB -1.619 36.523 38.460 -0.530 0.000 1.021 140 Y HN 0.427 nan 8.280 nan 0.000 0.473 141 E N 3.810 123.864 120.200 -0.243 0.000 3.557 141 E HA -0.119 4.231 4.350 0.000 0.000 0.264 141 E C -2.396 174.272 176.600 0.114 0.000 0.847 141 E CA -0.537 55.828 56.400 -0.059 0.000 0.966 141 E CB -0.619 29.048 29.700 -0.055 0.000 0.905 141 E HN 0.245 nan 8.360 nan 0.000 0.567 142 P HA -0.145 nan 4.420 nan 0.000 0.265 142 P C -0.632 176.773 177.300 0.176 0.000 1.167 142 P CA 0.825 63.996 63.100 0.119 0.000 0.760 142 P CB 0.458 32.201 31.700 0.071 0.000 0.783 143 L N 2.366 123.681 121.223 0.155 0.000 2.322 143 L HA 0.496 4.836 4.340 0.000 0.000 0.269 143 L C 0.452 177.398 176.870 0.127 0.000 1.012 143 L CA -0.514 54.410 54.840 0.141 0.000 0.815 143 L CB 1.501 43.620 42.059 0.101 0.000 1.295 143 L HN 0.280 nan 8.230 nan 0.000 0.438 144 D N 0.806 121.278 120.400 0.120 0.000 2.446 144 D HA 0.308 4.948 4.640 0.000 0.000 0.251 144 D C 0.562 176.910 176.300 0.080 0.000 1.137 144 D CA -0.291 53.779 54.000 0.117 0.000 0.890 144 D CB 2.083 42.978 40.800 0.159 0.000 1.071 144 D HN 0.620 nan 8.370 nan 0.000 0.528 145 A N 3.968 126.837 122.820 0.082 0.000 2.032 145 A HA -0.196 4.124 4.320 0.000 0.000 0.221 145 A C 1.788 179.435 177.584 0.105 0.000 1.165 145 A CA 1.254 53.344 52.037 0.088 0.000 0.645 145 A CB -0.025 19.025 19.000 0.084 0.000 0.807 145 A HN 0.492 nan 8.150 nan 0.000 0.453 146 E N -0.032 120.217 120.200 0.081 0.000 2.051 146 E HA -0.087 4.263 4.350 0.000 0.000 0.189 146 E C 2.255 178.892 176.600 0.061 0.000 0.979 146 E CA 0.875 57.314 56.400 0.065 0.000 0.803 146 E CB -0.423 29.299 29.700 0.036 0.000 0.761 146 E HN 0.652 nan 8.360 nan 0.000 0.451 147 R N 0.178 120.701 120.500 0.038 0.000 2.070 147 R HA -0.017 4.323 4.340 0.000 0.000 0.233 147 R C 2.600 178.923 176.300 0.038 0.000 1.137 147 R CA 1.479 57.582 56.100 0.005 0.000 0.945 147 R CB -0.381 29.870 30.300 -0.083 0.000 0.845 147 R HN 0.182 nan 8.270 nan 0.000 0.430 148 M N -0.320 119.307 119.600 0.044 0.000 2.082 148 M HA -0.260 4.220 4.480 0.000 0.000 0.258 148 M C 2.508 178.866 176.300 0.096 0.000 1.071 148 M CA 1.718 57.047 55.300 0.049 0.000 1.103 148 M CB -0.742 31.877 32.600 0.032 0.000 1.307 148 M HN 0.276 nan 8.290 nan 0.000 0.409 149 H N 0.963 120.039 119.070 0.009 0.000 2.289 149 H HA -0.130 4.426 4.556 -0.000 0.000 0.296 149 H C 2.084 177.419 175.328 0.012 0.000 1.091 149 H CA 2.088 58.144 56.048 0.012 0.000 1.274 149 H CB -0.257 29.517 29.762 0.021 0.000 1.364 149 H HN 0.268 nan 8.280 nan 0.000 0.490 150 R N 0.037 120.666 120.500 0.215 0.000 2.127 150 R HA -0.177 4.163 4.340 0.000 0.000 0.228 150 R C 2.605 178.972 176.300 0.113 0.000 1.125 150 R CA 1.486 57.648 56.100 0.105 0.000 0.904 150 R CB -0.886 29.433 30.300 0.032 0.000 0.831 150 R HN 0.399 nan 8.270 nan 0.000 0.431 151 A N 1.334 124.203 122.820 0.083 0.000 1.929 151 A HA -0.218 4.102 4.320 0.000 0.000 0.221 151 A C 1.866 179.491 177.584 0.068 0.000 1.211 151 A CA 2.072 54.153 52.037 0.073 0.000 0.657 151 A CB -0.762 18.284 19.000 0.075 0.000 0.827 151 A HN 0.516 nan 8.150 nan 0.000 0.462 152 A N -1.385 121.474 122.820 0.065 0.000 2.916 152 A HA 0.357 4.677 4.320 0.000 0.000 0.254 152 A C 0.984 178.597 177.584 0.049 0.000 1.544 152 A CA 0.055 52.105 52.037 0.022 0.000 1.224 152 A CB -0.237 18.740 19.000 -0.038 0.000 1.012 152 A HN 0.431 nan 8.150 nan 0.000 0.636 153 Q N -1.150 118.697 119.800 0.079 0.000 2.127 153 Q HA 0.066 4.406 4.340 0.000 0.000 0.222 153 Q C 1.103 177.142 176.000 0.065 0.000 0.794 153 Q CA 0.614 56.473 55.803 0.094 0.000 1.010 153 Q CB 0.413 29.231 28.738 0.135 0.000 1.170 153 Q HN 0.920 nan 8.270 nan 0.000 0.479 154 C N -2.255 117.074 119.300 0.048 0.000 2.926 154 C HA 0.387 4.847 4.460 0.000 0.000 0.272 154 C C 1.755 176.757 174.990 0.020 0.000 1.249 154 C CA -0.360 58.676 59.018 0.029 0.000 1.691 154 C CB -0.973 26.776 27.740 0.016 0.000 1.983 154 C HN 0.204 nan 8.230 nan 0.000 0.615 155 L N 0.742 121.998 121.223 0.056 0.000 2.591 155 L HA 0.249 4.589 4.340 0.000 0.000 0.228 155 L C 0.986 177.967 176.870 0.185 0.000 1.133 155 L CA 0.238 55.155 54.840 0.129 0.000 0.880 155 L CB -0.309 41.886 42.059 0.226 0.000 1.033 155 L HN 0.388 nan 8.230 nan 0.000 0.450 156 L N 1.206 122.492 121.223 0.105 0.000 2.367 156 L HA 0.487 4.827 4.340 0.000 0.000 0.275 156 L C 0.690 177.617 176.870 0.095 0.000 1.129 156 L CA 0.359 55.261 54.840 0.103 0.000 0.839 156 L CB 0.403 42.511 42.059 0.082 0.000 1.133 156 L HN 0.275 nan 8.230 nan 0.000 0.453 157 G N 3.826 112.693 108.800 0.112 0.000 2.661 157 G HA2 -0.159 3.801 3.960 0.000 0.000 0.685 157 G HA3 -0.159 3.801 3.960 0.000 0.000 0.685 157 G C -0.796 174.192 174.900 0.146 0.000 1.298 157 G CA -0.904 44.258 45.100 0.104 0.000 0.855 157 G HN 0.586 nan 8.290 nan 0.000 0.560 158 E N 1.341 121.636 120.200 0.158 0.000 2.415 158 E HA 0.189 4.539 4.350 0.000 0.000 0.260 158 E C 0.356 177.149 176.600 0.322 0.000 1.016 158 E CA 0.378 56.937 56.400 0.266 0.000 0.924 158 E CB 0.351 30.187 29.700 0.225 0.000 0.961 158 E HN 0.443 nan 8.360 nan 0.000 0.459 159 N N 1.861 120.689 118.700 0.214 0.000 2.774 159 N HA 0.125 4.865 4.740 0.000 0.000 0.264 159 N C -1.192 173.802 175.510 -0.859 0.000 1.415 159 N CA -0.592 52.250 53.050 -0.347 0.000 0.815 159 N CB 1.348 39.427 38.487 -0.680 0.000 1.514 159 N HN 0.294 nan 8.380 nan 0.000 0.523 160 D N 0.973 120.577 120.400 -1.326 0.000 2.518 160 D HA 0.211 4.851 4.640 0.000 0.000 0.230 160 D C -0.161 175.754 176.300 -0.642 0.000 1.138 160 D CA -0.438 52.797 54.000 -1.275 0.000 0.964 160 D CB -0.514 39.494 40.800 -1.320 0.000 1.011 160 D HN 0.303 nan 8.370 nan 0.000 0.517 161 F N 1.491 121.279 119.950 -0.270 0.000 2.708 161 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 161 F C 2.231 177.986 175.800 -0.076 0.000 1.289 161 F CA 0.237 58.208 58.000 -0.047 0.000 1.444 161 F CB -0.424 38.613 39.000 0.061 0.000 1.086 161 F HN 0.207 nan 8.300 nan 0.000 0.528 162 T N -0.868 113.632 114.554 -0.089 0.000 2.597 162 T HA -0.265 4.085 4.350 0.000 0.000 0.267 162 T C 2.282 176.916 174.700 -0.110 0.000 1.053 162 T CA 2.119 64.164 62.100 -0.091 0.000 1.165 162 T CB -0.373 68.404 68.868 -0.152 0.000 0.863 162 T HN 0.322 nan 8.240 nan 0.000 0.427 163 S N 0.783 116.331 115.700 -0.253 0.000 2.423 163 S HA -0.094 4.376 4.470 0.000 0.000 0.238 163 S C 1.381 175.733 174.600 -0.413 0.000 1.028 163 S CA 1.142 59.096 58.200 -0.410 0.000 1.000 163 S CB -0.421 62.372 63.200 -0.677 0.000 0.797 163 S HN 0.441 nan 8.310 nan 0.000 0.487 164 F N 0.815 120.765 119.950 -0.001 0.000 2.727 164 F HA 0.332 4.859 4.527 -0.000 0.000 0.302 164 F C 1.120 176.932 175.800 0.019 0.000 1.097 164 F CA -0.454 57.562 58.000 0.026 0.000 1.330 164 F CB 0.009 39.086 39.000 0.128 0.000 1.084 164 F HN -0.046 nan 8.300 nan 0.000 0.578 165 R N 1.141 121.733 120.500 0.154 0.000 2.457 165 R HA 0.636 4.976 4.340 0.000 0.000 0.284 165 R C -0.089 176.240 176.300 0.049 0.000 1.024 165 R CA -0.505 55.653 56.100 0.095 0.000 1.025 165 R CB 0.917 31.260 30.300 0.070 0.000 1.063 165 R HN 0.066 nan 8.270 nan 0.000 0.493 166 A N 3.704 126.540 122.820 0.027 0.000 2.515 166 A HA 0.283 4.603 4.320 0.000 0.000 0.263 166 A C 0.773 178.337 177.584 -0.034 0.000 1.096 166 A CA 0.367 52.389 52.037 -0.026 0.000 0.769 166 A CB -0.671 18.224 19.000 -0.175 0.000 1.040 166 A HN 1.016 nan 8.150 nan 0.000 0.505 167 V N 1.326 121.227 119.914 -0.022 0.000 3.057 167 V HA 0.233 4.353 4.120 0.000 0.000 0.258 167 V C 1.320 177.400 176.094 -0.024 0.000 1.720 167 V CA 3.048 65.335 62.300 -0.022 0.000 1.609 167 V CB -1.688 30.125 31.823 -0.017 0.000 0.869 167 V HN 2.840 nan 8.190 nan 0.000 0.499 168 Q N 1.483 121.271 119.800 -0.019 0.000 3.222 168 Q HA -0.242 4.098 4.340 0.000 0.000 0.210 168 Q C 2.837 178.831 176.000 -0.009 0.000 2.766 168 Q CA 3.938 59.733 55.803 -0.014 0.000 0.323 168 Q CB -2.122 26.607 28.738 -0.014 0.000 0.469 168 Q HN 3.280 nan 8.270 nan 0.000 0.462 169 C N -1.701 117.594 119.300 -0.008 0.000 5.885 169 C HA -0.017 4.443 4.460 0.000 0.000 0.328 169 C C 2.110 177.103 174.990 0.004 0.000 2.433 169 C CA 5.330 64.348 59.018 0.000 0.000 2.197 169 C CB -1.608 26.137 27.740 0.008 0.000 3.236 169 C HN 3.353 nan 8.230 nan 0.000 0.260 170 Q N -1.528 118.276 119.800 0.007 0.000 4.152 170 Q HA -0.363 3.977 4.340 0.000 0.000 0.221 170 Q C 2.099 178.107 176.000 0.013 0.000 2.114 170 Q CA 3.302 59.110 55.803 0.008 0.000 0.736 170 Q CB -2.769 25.971 28.738 0.004 0.000 0.635 170 Q HN 2.920 nan 8.270 nan 0.000 0.862 171 S N -1.459 114.250 115.700 0.015 0.000 2.794 171 S HA 0.693 5.163 4.470 0.000 0.000 0.244 171 S C 0.131 174.743 174.600 0.020 0.000 1.045 171 S CA 1.369 59.579 58.200 0.016 0.000 1.114 171 S CB 0.499 63.706 63.200 0.011 0.000 1.085 171 S HN 2.133 nan 8.310 nan 0.000 0.488 172 R N 0.154 120.672 120.500 0.030 0.000 2.535 172 R HA 0.770 5.110 4.340 0.000 0.000 0.274 172 R C -0.376 175.964 176.300 0.065 0.000 1.090 172 R CA -0.049 56.073 56.100 0.037 0.000 0.930 172 R CB -0.076 30.241 30.300 0.029 0.000 1.223 172 R HN 0.528 nan 8.270 nan 0.000 0.441 173 T N 3.355 117.964 114.554 0.091 0.000 2.932 173 T HA 0.288 4.638 4.350 0.000 0.000 0.312 173 T C -1.356 173.444 174.700 0.167 0.000 1.071 173 T CA -0.424 61.777 62.100 0.170 0.000 1.128 173 T CB 0.825 69.833 68.868 0.234 0.000 0.984 173 T HN 0.546 nan 8.240 nan 0.000 0.549 174 P HA 0.223 nan 4.420 nan 0.000 0.258 174 P C -0.750 176.570 177.300 0.033 0.000 1.416 174 P CA -0.335 62.798 63.100 0.056 0.000 0.927 174 P CB -0.064 31.605 31.700 -0.052 0.000 1.444 175 W N 1.351 122.702 121.300 0.084 0.000 2.438 175 W HA 0.488 5.148 4.660 0.000 0.000 0.324 175 W C 0.819 177.410 176.519 0.120 0.000 1.119 175 W CA -0.107 57.296 57.345 0.096 0.000 1.221 175 W CB 1.190 30.670 29.460 0.033 0.000 1.253 175 W HN -0.247 nan 8.180 nan 0.000 0.555 176 R N 1.686 122.450 120.500 0.441 0.000 2.663 176 R HA 0.156 4.496 4.340 0.000 0.000 0.267 176 R C -1.590 174.880 176.300 0.284 0.000 1.038 176 R CA -1.269 54.991 56.100 0.267 0.000 0.886 176 R CB 1.766 32.142 30.300 0.126 0.000 1.249 176 R HN 0.466 nan 8.270 nan 0.000 0.463 177 N N 0.810 119.581 118.700 0.118 0.000 2.501 177 N HA 0.208 4.948 4.740 0.000 0.000 0.245 177 N C -1.140 174.385 175.510 0.026 0.000 0.974 177 N CA -0.301 52.810 53.050 0.102 0.000 0.941 177 N CB 1.169 39.688 38.487 0.053 0.000 1.122 177 N HN 0.271 nan 8.380 nan 0.000 0.507 178 V N 5.305 125.275 119.914 0.094 0.000 2.455 178 V HA 0.093 4.213 4.120 0.000 0.000 0.273 178 V C 1.298 177.424 176.094 0.054 0.000 1.045 178 V CA -0.248 62.071 62.300 0.031 0.000 0.976 178 V CB 0.791 32.682 31.823 0.114 0.000 0.993 178 V HN 0.758 nan 8.190 nan 0.000 0.475 179 M N 4.067 123.695 119.600 0.047 0.000 2.081 179 M HA 0.058 4.538 4.480 0.000 0.000 0.261 179 M C 0.772 177.177 176.300 0.175 0.000 1.075 179 M CA 1.556 56.915 55.300 0.098 0.000 1.133 179 M CB -0.187 32.475 32.600 0.103 0.000 1.330 179 M HN 0.893 nan 8.290 nan 0.000 0.414 180 H N -1.617 117.465 119.070 0.021 0.000 3.012 180 H HA 0.610 5.166 4.556 -0.000 0.000 0.367 180 H C -1.678 173.662 175.328 0.020 0.000 1.211 180 H CA -1.546 54.518 56.048 0.027 0.000 1.139 180 H CB 1.356 31.135 29.762 0.028 0.000 1.838 180 H HN 0.267 nan 8.280 nan 0.000 0.550 181 I N 3.414 123.852 120.570 -0.221 0.000 2.588 181 I HA 0.260 4.430 4.170 0.000 0.000 0.278 181 I C -1.791 174.147 176.117 -0.298 0.000 1.144 181 I CA -0.403 60.707 61.300 -0.316 0.000 1.074 181 I CB 0.681 38.578 38.000 -0.171 0.000 1.235 181 I HN 0.452 nan 8.210 nan 0.000 0.472 182 N N 6.112 124.616 118.700 -0.327 0.000 2.361 182 N HA 0.526 5.266 4.740 0.000 0.000 0.302 182 N C -1.005 174.294 175.510 -0.351 0.000 1.074 182 N CA -0.427 52.359 53.050 -0.439 0.000 0.850 182 N CB 2.991 41.429 38.487 -0.081 0.000 1.228 182 N HN 0.233 nan 8.380 nan 0.000 0.491 183 V N 1.352 120.983 119.914 -0.471 0.000 2.378 183 V HA 0.478 4.598 4.120 0.000 0.000 0.288 183 V C 0.538 176.659 176.094 0.045 0.000 1.016 183 V CA -0.560 61.666 62.300 -0.124 0.000 0.840 183 V CB 1.085 32.866 31.823 -0.070 0.000 0.994 183 V HN 0.863 nan 8.190 nan 0.000 0.431 184 T N 2.227 116.840 114.554 0.097 0.000 2.807 184 T HA 0.779 5.129 4.350 0.000 0.000 0.277 184 T C -0.530 174.244 174.700 0.124 0.000 1.006 184 T CA -0.991 61.176 62.100 0.113 0.000 1.006 184 T CB 2.406 71.357 68.868 0.138 0.000 1.274 184 T HN 0.615 nan 8.240 nan 0.000 0.569 185 R N 0.725 121.231 120.500 0.011 0.000 2.512 185 R HA 0.408 4.748 4.340 0.000 0.000 0.291 185 R C -1.856 174.404 176.300 -0.066 0.000 1.097 185 R CA -0.567 55.581 56.100 0.080 0.000 0.940 185 R CB 0.873 31.215 30.300 0.070 0.000 1.198 185 R HN 0.895 nan 8.270 nan 0.000 0.429 186 H N 2.477 121.631 119.070 0.140 0.000 2.587 186 H HA 0.459 5.015 4.556 -0.000 0.000 0.325 186 H C 0.871 176.320 175.328 0.202 0.000 1.012 186 H CA 0.610 56.735 56.048 0.127 0.000 1.213 186 H CB 1.934 31.746 29.762 0.083 0.000 1.431 186 H HN 1.029 nan 8.280 nan 0.000 0.492 187 G N 3.870 112.815 108.800 0.241 0.000 2.578 187 G HA2 -0.271 3.689 3.960 0.000 0.000 0.284 187 G HA3 -0.271 3.689 3.960 0.000 0.000 0.284 187 G C -1.319 173.732 174.900 0.251 0.000 1.283 187 G CA -0.143 45.105 45.100 0.245 0.000 0.944 187 G HN 0.627 nan 8.290 nan 0.000 0.558 188 P HA 0.066 nan 4.420 nan 0.000 0.244 188 P C -0.254 177.063 177.300 0.029 0.000 1.211 188 P CA 0.806 63.939 63.100 0.056 0.000 0.760 188 P CB -0.101 31.544 31.700 -0.092 0.000 0.961 189 Y N -0.304 120.100 120.300 0.175 0.000 2.323 189 Y HA 0.302 4.852 4.550 -0.000 0.000 0.331 189 Y C 0.754 176.760 175.900 0.175 0.000 1.092 189 Y CA -0.845 57.375 58.100 0.200 0.000 1.150 189 Y CB 1.462 40.038 38.460 0.193 0.000 1.200 189 Y HN -0.351 nan 8.280 nan 0.000 0.472 190 V N 4.747 124.821 119.914 0.267 0.000 2.378 190 V HA 0.398 4.518 4.120 0.000 0.000 0.288 190 V C -0.570 175.639 176.094 0.191 0.000 1.016 190 V CA -0.908 61.515 62.300 0.205 0.000 0.840 190 V CB 1.303 33.202 31.823 0.127 0.000 0.994 190 V HN 0.509 nan 8.190 nan 0.000 0.431 191 V N 5.632 125.671 119.914 0.209 0.000 2.427 191 V HA 0.498 4.618 4.120 0.000 0.000 0.286 191 V C -0.098 176.066 176.094 0.117 0.000 1.034 191 V CA -0.617 61.772 62.300 0.147 0.000 0.893 191 V CB 1.948 33.843 31.823 0.120 0.000 0.982 191 V HN 0.596 nan 8.190 nan 0.000 0.452 192 V N 3.745 123.726 119.914 0.112 0.000 2.384 192 V HA 0.431 4.551 4.120 0.000 0.000 0.287 192 V C -0.370 175.749 176.094 0.041 0.000 1.020 192 V CA -0.448 61.886 62.300 0.057 0.000 0.850 192 V CB 1.608 33.469 31.823 0.063 0.000 0.987 192 V HN 0.903 nan 8.190 nan 0.000 0.436 193 D N 4.731 125.118 120.400 -0.021 0.000 2.308 193 D HA 0.605 5.245 4.640 0.000 0.000 0.242 193 D C -1.102 175.080 176.300 -0.197 0.000 1.059 193 D CA -0.186 53.797 54.000 -0.028 0.000 0.830 193 D CB 2.114 42.939 40.800 0.042 0.000 1.161 193 D HN 0.525 nan 8.370 nan 0.000 0.494 194 I N 2.369 122.868 120.570 -0.118 0.000 2.969 194 I HA 0.467 4.637 4.170 0.000 0.000 0.307 194 I C -1.597 174.553 176.117 0.055 0.000 1.149 194 I CA -0.718 60.483 61.300 -0.164 0.000 1.008 194 I CB 2.206 40.186 38.000 -0.033 0.000 1.232 194 I HN 0.264 nan 8.210 nan 0.000 0.435 195 K N 5.054 125.493 120.400 0.065 0.000 2.542 195 K HA 0.863 5.183 4.320 0.000 0.000 0.259 195 K C -2.249 174.343 176.600 -0.013 0.000 0.932 195 K CA -0.461 55.933 56.287 0.178 0.000 0.820 195 K CB 2.186 34.889 32.500 0.338 0.000 1.345 195 K HN 0.765 nan 8.250 nan 0.000 0.432 196 A N 2.060 124.741 122.820 -0.233 0.000 2.605 196 A HA 0.250 4.570 4.320 0.000 0.000 0.294 196 A C 0.270 177.632 177.584 -0.369 0.000 1.062 196 A CA -0.530 51.285 52.037 -0.370 0.000 0.682 196 A CB 1.027 19.640 19.000 -0.645 0.000 1.278 196 A HN 0.952 nan 8.150 nan 0.000 0.410 197 N N 0.867 119.428 118.700 -0.231 0.000 2.089 197 N HA -0.068 4.672 4.740 0.000 0.000 0.198 197 N C 0.675 176.057 175.510 -0.213 0.000 1.017 197 N CA 2.510 55.456 53.050 -0.174 0.000 0.880 197 N CB -0.398 38.020 38.487 -0.115 0.000 1.042 197 N HN 1.881 nan 8.380 nan 0.000 0.446 198 A N -1.505 121.125 122.820 -0.317 0.000 2.536 198 A HA 0.709 5.029 4.320 0.000 0.000 0.293 198 A C -1.723 175.628 177.584 -0.388 0.000 1.119 198 A CA -0.851 51.047 52.037 -0.232 0.000 0.654 198 A CB 0.387 19.328 19.000 -0.098 0.000 1.291 198 A HN 0.096 nan 8.150 nan 0.000 0.439 199 F N -0.767 119.173 119.950 -0.018 0.000 2.620 199 F HA 0.609 5.136 4.527 0.000 0.000 0.320 199 F C 0.338 176.104 175.800 -0.056 0.000 1.069 199 F CA -0.706 57.253 58.000 -0.069 0.000 0.953 199 F CB 2.363 41.316 39.000 -0.079 0.000 1.322 199 F HN 0.615 nan 8.300 nan 0.000 0.479 200 V N -1.592 118.429 119.914 0.180 0.000 2.716 200 V HA 0.637 4.757 4.120 0.000 0.000 0.304 200 V C 0.379 176.503 176.094 0.051 0.000 1.053 200 V CA -0.644 61.711 62.300 0.091 0.000 0.984 200 V CB 0.296 32.169 31.823 0.083 0.000 1.021 200 V HN 1.007 nan 8.190 nan 0.000 0.467 201 H N 1.486 120.569 119.070 0.022 0.000 3.195 201 H HA 0.115 4.671 4.556 0.000 0.000 0.302 201 H C 1.115 176.455 175.328 0.021 0.000 0.950 201 H CA 1.523 57.560 56.048 -0.019 0.000 1.398 201 H CB -1.178 28.538 29.762 -0.076 0.000 1.377 201 H HN 1.249 nan 8.280 nan 0.000 0.572 202 H N -0.297 118.696 119.070 -0.128 0.000 3.904 202 H HA -0.301 4.255 4.556 0.000 0.000 0.189 202 H C 2.379 177.577 175.328 -0.217 0.000 0.960 202 H CA 0.940 56.886 56.048 -0.171 0.000 1.226 202 H CB -0.760 28.942 29.762 -0.100 0.000 1.078 202 H HN 0.846 nan 8.280 nan 0.000 0.347 203 M N 0.564 120.114 119.600 -0.084 0.000 2.405 203 M HA -0.294 4.186 4.480 0.000 0.000 0.256 203 M C 2.104 178.196 176.300 -0.346 0.000 1.067 203 M CA 2.834 58.036 55.300 -0.163 0.000 1.073 203 M CB -0.231 32.279 32.600 -0.149 0.000 1.273 203 M HN 0.212 nan 8.290 nan 0.000 0.443 204 V N -0.036 119.545 119.914 -0.554 0.000 2.295 204 V HA -0.272 3.848 4.120 0.000 0.000 0.246 204 V C 2.163 177.911 176.094 -0.576 0.000 1.049 204 V CA 2.165 64.086 62.300 -0.631 0.000 1.024 204 V CB -0.880 30.423 31.823 -0.868 0.000 0.648 204 V HN 0.489 nan 8.190 nan 0.000 0.447 205 R N 0.357 120.520 120.500 -0.562 0.000 2.328 205 R HA -0.073 4.267 4.340 0.000 0.000 0.207 205 R C 1.854 177.906 176.300 -0.414 0.000 1.056 205 R CA 0.932 56.690 56.100 -0.569 0.000 1.016 205 R CB -0.224 29.735 30.300 -0.569 0.000 0.872 205 R HN 0.611 nan 8.270 nan 0.000 0.471 206 N N 0.260 118.782 118.700 -0.298 0.000 2.420 206 N HA -0.012 4.728 4.740 0.000 0.000 0.185 206 N C 1.743 177.148 175.510 -0.175 0.000 1.033 206 N CA 0.518 53.492 53.050 -0.127 0.000 0.879 206 N CB -0.031 38.490 38.487 0.057 0.000 1.071 206 N HN -0.028 nan 8.380 nan 0.000 0.437 207 I N 1.880 122.224 120.570 -0.377 0.000 2.094 207 I HA -0.278 3.892 4.170 0.000 0.000 0.236 207 I C 2.388 178.310 176.117 -0.325 0.000 1.016 207 I CA 1.169 62.134 61.300 -0.557 0.000 1.294 207 I CB -1.420 36.250 38.000 -0.551 0.000 1.006 207 I HN -0.126 nan 8.210 nan 0.000 0.397 208 V N 1.250 120.958 119.914 -0.344 0.000 2.220 208 V HA -0.324 3.796 4.120 0.000 0.000 0.250 208 V C 2.715 178.688 176.094 -0.202 0.000 1.056 208 V CA 2.534 64.662 62.300 -0.285 0.000 1.016 208 V CB -1.754 29.792 31.823 -0.462 0.000 0.639 208 V HN 0.651 nan 8.190 nan 0.000 0.446 209 G N -0.261 108.410 108.800 -0.216 0.000 2.830 209 G HA2 -0.402 3.558 3.960 0.000 0.000 0.230 209 G HA3 -0.402 3.558 3.960 0.000 0.000 0.230 209 G C 1.751 176.642 174.900 -0.015 0.000 1.172 209 G CA 1.978 47.012 45.100 -0.110 0.000 0.764 209 G HN 0.559 nan 8.290 nan 0.000 0.640 210 S N 0.285 116.026 115.700 0.067 0.000 2.357 210 S HA 0.071 4.541 4.470 0.000 0.000 0.221 210 S C 2.244 176.963 174.600 0.197 0.000 1.031 210 S CA 0.838 59.192 58.200 0.258 0.000 0.982 210 S CB -0.362 62.992 63.200 0.257 0.000 0.853 210 S HN 0.298 nan 8.310 nan 0.000 0.458 211 L N 1.183 122.433 121.223 0.044 0.000 2.270 211 L HA -0.181 4.159 4.340 0.000 0.000 0.217 211 L C 2.273 179.122 176.870 -0.035 0.000 1.107 211 L CA 1.068 55.908 54.840 0.000 0.000 0.772 211 L CB -0.338 41.668 42.059 -0.088 0.000 0.902 211 L HN 0.411 nan 8.230 nan 0.000 0.439 212 M N -1.715 117.823 119.600 -0.104 0.000 2.236 212 M HA -0.132 4.348 4.480 0.000 0.000 0.266 212 M C 2.021 178.215 176.300 -0.176 0.000 1.070 212 M CA 1.105 56.248 55.300 -0.262 0.000 1.137 212 M CB -0.376 31.898 32.600 -0.542 0.000 1.378 212 M HN 0.162 nan 8.290 nan 0.000 0.426 213 E N 0.479 120.652 120.200 -0.045 0.000 2.085 213 E HA -0.141 4.209 4.350 0.000 0.000 0.194 213 E C 2.191 178.780 176.600 -0.019 0.000 0.994 213 E CA 1.291 57.684 56.400 -0.011 0.000 0.801 213 E CB -0.483 29.207 29.700 -0.017 0.000 0.743 213 E HN 0.344 nan 8.360 nan 0.000 0.453 214 V N 0.744 120.675 119.914 0.028 0.000 2.343 214 V HA -0.169 3.951 4.120 0.000 0.000 0.247 214 V C 2.354 178.391 176.094 -0.095 0.000 1.051 214 V CA 1.932 64.225 62.300 -0.012 0.000 1.036 214 V CB -0.971 30.887 31.823 0.058 0.000 0.654 214 V HN 0.321 nan 8.190 nan 0.000 0.451 215 G N -0.900 107.874 108.800 -0.044 0.000 2.776 215 G HA2 0.118 4.078 3.960 0.000 0.000 0.209 215 G HA3 0.118 4.078 3.960 0.000 0.000 0.209 215 G C 1.196 176.151 174.900 0.092 0.000 1.145 215 G CA 0.715 45.806 45.100 -0.016 0.000 0.791 215 G HN 0.626 nan 8.290 nan 0.000 0.530 216 A N -0.457 122.423 122.820 0.099 0.000 2.430 216 A HA 0.445 4.765 4.320 0.000 0.000 0.243 216 A C 0.900 178.645 177.584 0.269 0.000 1.254 216 A CA 0.191 52.362 52.037 0.223 0.000 0.914 216 A CB -0.177 18.961 19.000 0.230 0.000 0.998 216 A HN 0.392 nan 8.150 nan 0.000 0.515 217 H N -0.842 118.239 119.070 0.018 0.000 2.861 217 H HA -0.186 4.370 4.556 0.000 0.000 0.289 217 H C 0.858 176.164 175.328 -0.036 0.000 1.176 217 H CA 1.249 57.294 56.048 -0.005 0.000 1.146 217 H CB -2.238 27.527 29.762 0.005 0.000 1.330 217 H HN 0.743 nan 8.280 nan 0.000 0.379 218 N N -0.197 118.511 118.700 0.014 0.000 2.336 218 N HA 0.012 4.752 4.740 0.000 0.000 0.189 218 N C 0.031 175.420 175.510 -0.201 0.000 1.113 218 N CA 0.147 53.161 53.050 -0.060 0.000 0.858 218 N CB 0.404 38.864 38.487 -0.045 0.000 0.970 218 N HN 0.257 nan 8.380 nan 0.000 0.471 219 Q N -0.291 119.377 119.800 -0.220 0.000 2.534 219 Q HA 0.358 4.698 4.340 0.000 0.000 0.290 219 Q C -2.642 173.264 176.000 -0.157 0.000 0.991 219 Q CA -1.445 54.147 55.803 -0.352 0.000 0.783 219 Q CB 2.342 30.660 28.738 -0.700 0.000 1.470 219 Q HN -0.046 nan 8.270 nan 0.000 0.406 220 P HA 0.220 nan 4.420 nan 0.000 0.289 220 P C -0.019 177.320 177.300 0.065 0.000 1.299 220 P CA -0.077 63.023 63.100 -0.000 0.000 0.766 220 P CB 1.369 33.090 31.700 0.035 0.000 1.226 221 E N -0.234 119.998 120.200 0.054 0.000 2.051 221 E HA -0.096 4.254 4.350 0.000 0.000 0.189 221 E C 2.102 178.775 176.600 0.121 0.000 0.979 221 E CA 1.503 57.945 56.400 0.071 0.000 0.803 221 E CB -0.396 29.325 29.700 0.034 0.000 0.761 221 E HN 0.489 nan 8.360 nan 0.000 0.451 222 S N 0.895 116.661 115.700 0.109 0.000 2.402 222 S HA -0.240 4.230 4.470 0.000 0.000 0.233 222 S C 1.676 176.371 174.600 0.158 0.000 1.030 222 S CA 0.935 59.199 58.200 0.106 0.000 1.003 222 S CB -0.824 62.425 63.200 0.082 0.000 0.813 222 S HN 0.447 nan 8.310 nan 0.000 0.477 223 W N 2.486 123.789 121.300 0.006 0.000 2.274 223 W HA -0.264 4.397 4.660 0.000 0.000 0.314 223 W C 1.727 178.265 176.519 0.033 0.000 1.254 223 W CA 1.503 58.854 57.345 0.010 0.000 1.265 223 W CB -0.684 28.782 29.460 0.009 0.000 1.141 223 W HN 0.295 nan 8.180 nan 0.000 0.505 224 I N 0.065 120.682 120.570 0.077 0.000 2.045 224 I HA -0.393 3.777 4.170 0.000 0.000 0.233 224 I C 2.603 178.681 176.117 -0.065 0.000 1.048 224 I CA 2.006 63.288 61.300 -0.030 0.000 1.313 224 I CB -1.398 36.646 38.000 0.073 0.000 1.043 224 I HN 0.055 nan 8.210 nan 0.000 0.393 225 A N 0.228 123.039 122.820 -0.015 0.000 2.042 225 A HA -0.267 4.053 4.320 0.000 0.000 0.222 225 A C 2.104 179.625 177.584 -0.105 0.000 1.167 225 A CA 2.010 54.022 52.037 -0.042 0.000 0.649 225 A CB -0.746 18.243 19.000 -0.019 0.000 0.809 225 A HN 0.577 nan 8.150 nan 0.000 0.457 226 E N -0.192 119.935 120.200 -0.122 0.000 2.028 226 E HA -0.152 4.198 4.350 0.000 0.000 0.191 226 E C 1.982 178.422 176.600 -0.267 0.000 0.988 226 E CA 1.256 57.568 56.400 -0.147 0.000 0.799 226 E CB -0.366 29.288 29.700 -0.076 0.000 0.755 226 E HN 0.653 nan 8.360 nan 0.000 0.447 227 L N 0.796 121.741 121.223 -0.463 0.000 1.990 227 L HA -0.241 4.099 4.340 0.000 0.000 0.213 227 L C 2.666 179.206 176.870 -0.550 0.000 1.072 227 L CA 0.770 55.249 54.840 -0.601 0.000 0.755 227 L CB -0.694 40.817 42.059 -0.914 0.000 0.889 227 L HN 0.198 nan 8.230 nan 0.000 0.432 228 L N 0.686 121.627 121.223 -0.471 0.000 1.963 228 L HA -0.265 4.075 4.340 0.000 0.000 0.220 228 L C 2.627 179.298 176.870 -0.331 0.000 1.076 228 L CA 2.384 57.000 54.840 -0.374 0.000 0.772 228 L CB -1.070 40.901 42.059 -0.148 0.000 0.892 228 L HN 0.184 nan 8.230 nan 0.000 0.435 229 A N -0.574 122.098 122.820 -0.247 0.000 1.986 229 A HA -0.117 4.203 4.320 0.000 0.000 0.220 229 A C 2.394 179.861 177.584 -0.196 0.000 1.171 229 A CA 1.986 53.903 52.037 -0.200 0.000 0.640 229 A CB -1.296 17.620 19.000 -0.139 0.000 0.811 229 A HN 0.748 nan 8.150 nan 0.000 0.451 230 A N -0.707 121.980 122.820 -0.221 0.000 2.121 230 A HA 0.042 4.362 4.320 0.000 0.000 0.218 230 A C 1.049 178.515 177.584 -0.196 0.000 1.154 230 A CA 1.041 52.963 52.037 -0.191 0.000 0.679 230 A CB -0.508 18.370 19.000 -0.204 0.000 0.795 230 A HN 0.552 nan 8.150 nan 0.000 0.458 231 K N 0.428 120.680 120.400 -0.248 0.000 4.418 231 K HA -0.175 4.145 4.320 0.000 0.000 0.285 231 K C -0.871 175.619 176.600 -0.184 0.000 0.874 231 K CA 0.987 57.139 56.287 -0.225 0.000 0.844 231 K CB -1.249 31.143 32.500 -0.180 0.000 1.691 231 K HN 0.662 nan 8.250 nan 0.000 0.433 232 D N 0.276 120.547 120.400 -0.216 0.000 2.521 232 D HA 0.076 4.716 4.640 0.000 0.000 0.195 232 D C 0.345 176.532 176.300 -0.188 0.000 1.286 232 D CA -0.618 53.285 54.000 -0.162 0.000 0.854 232 D CB 1.000 41.723 40.800 -0.128 0.000 1.723 232 D HN 0.073 nan 8.370 nan 0.000 0.550 233 R N 1.632 122.051 120.500 -0.135 0.000 2.070 233 R HA -0.075 4.265 4.340 0.000 0.000 0.233 233 R C 1.306 177.553 176.300 -0.090 0.000 1.137 233 R CA 1.960 57.990 56.100 -0.116 0.000 0.945 233 R CB -1.126 29.142 30.300 -0.053 0.000 0.845 233 R HN 0.592 nan 8.270 nan 0.000 0.430 234 T N -0.530 113.991 114.554 -0.055 0.000 4.456 234 T HA 0.075 4.425 4.350 0.000 0.000 0.241 234 T C 1.327 176.015 174.700 -0.020 0.000 0.793 234 T CA 0.245 62.331 62.100 -0.024 0.000 0.924 234 T CB -0.686 68.174 68.868 -0.013 0.000 1.362 234 T HN 0.256 nan 8.240 nan 0.000 0.754 235 L N -0.929 120.272 121.223 -0.037 0.000 3.048 235 L HA 0.481 4.821 4.340 0.000 0.000 0.278 235 L C 1.514 178.428 176.870 0.074 0.000 1.057 235 L CA -0.137 54.701 54.840 -0.004 0.000 1.073 235 L CB -0.172 41.823 42.059 -0.106 0.000 1.802 235 L HN 0.489 nan 8.230 nan 0.000 0.562 236 A N 0.706 123.502 122.820 -0.040 0.000 2.272 236 A HA 0.715 5.035 4.320 0.000 0.000 0.275 236 A C 0.551 178.261 177.584 0.211 0.000 1.096 236 A CA 0.336 52.387 52.037 0.022 0.000 0.822 236 A CB 0.405 19.339 19.000 -0.109 0.000 1.088 236 A HN 0.198 nan 8.150 nan 0.000 0.495 237 A N -0.086 122.931 122.820 0.328 0.000 2.307 237 A HA 0.537 4.857 4.320 0.000 0.000 0.271 237 A C 0.914 178.574 177.584 0.127 0.000 1.188 237 A CA 0.315 52.490 52.037 0.230 0.000 0.810 237 A CB -0.627 18.506 19.000 0.222 0.000 1.123 237 A HN 2.206 nan 8.150 nan 0.000 0.509 238 A N -0.600 122.275 122.820 0.091 0.000 2.371 238 A HA 0.530 4.850 4.320 0.000 0.000 0.257 238 A C 0.827 178.423 177.584 0.020 0.000 1.089 238 A CA 0.122 52.193 52.037 0.057 0.000 0.794 238 A CB -0.580 18.452 19.000 0.053 0.000 1.029 238 A HN 0.910 nan 8.150 nan 0.000 0.488 239 T N 1.172 115.722 114.554 -0.007 0.000 2.709 239 T HA 0.350 4.700 4.350 0.000 0.000 0.345 239 T C 0.757 175.381 174.700 -0.126 0.000 1.086 239 T CA 0.849 62.887 62.100 -0.103 0.000 1.084 239 T CB 0.222 68.974 68.868 -0.193 0.000 1.000 239 T HN 1.150 nan 8.240 nan 0.000 0.549 240 A N 1.195 123.885 122.820 -0.217 0.000 2.269 240 A HA 0.484 4.804 4.320 0.000 0.000 0.319 240 A C 0.096 177.627 177.584 -0.088 0.000 1.110 240 A CA -0.854 51.095 52.037 -0.148 0.000 0.847 240 A CB 0.481 19.316 19.000 -0.276 0.000 1.161 240 A HN 0.736 nan 8.150 nan 0.000 0.497 241 K N 1.689 122.128 120.400 0.064 0.000 2.351 241 K HA 0.179 4.499 4.320 0.000 0.000 0.287 241 K C 1.120 177.780 176.600 0.100 0.000 1.068 241 K CA 0.538 56.869 56.287 0.074 0.000 0.998 241 K CB 0.569 33.133 32.500 0.107 0.000 0.968 241 K HN 0.717 nan 8.250 nan 0.000 0.464 242 A N 4.294 127.110 122.820 -0.005 0.000 2.093 242 A HA -0.225 4.095 4.320 0.000 0.000 0.222 242 A C 1.213 178.761 177.584 -0.059 0.000 1.162 242 A CA 1.365 53.382 52.037 -0.033 0.000 0.655 242 A CB -0.449 18.511 19.000 -0.067 0.000 0.805 242 A HN 0.828 nan 8.150 nan 0.000 0.461 243 E N -0.807 119.376 120.200 -0.028 0.000 2.413 243 E HA 0.080 4.430 4.350 0.000 0.000 0.210 243 E C 0.922 177.453 176.600 -0.115 0.000 1.273 243 E CA 0.225 56.594 56.400 -0.051 0.000 1.009 243 E CB -0.545 29.174 29.700 0.032 0.000 1.008 243 E HN 0.638 nan 8.360 nan 0.000 0.543 244 G N 0.577 109.243 108.800 -0.223 0.000 4.260 244 G HA2 0.011 3.971 3.960 0.000 0.000 0.204 244 G HA3 0.011 3.971 3.960 0.000 0.000 0.204 244 G C -0.486 174.349 174.900 -0.109 0.000 0.952 244 G CA -0.668 44.287 45.100 -0.242 0.000 0.815 244 G HN 0.133 nan 8.290 nan 0.000 0.465 245 L N 1.753 122.953 121.223 -0.039 0.000 2.278 245 L HA 0.700 5.040 4.340 0.000 0.000 0.287 245 L C -1.376 175.501 176.870 0.012 0.000 1.072 245 L CA -1.515 53.438 54.840 0.189 0.000 0.819 245 L CB -0.213 41.875 42.059 0.050 0.000 1.176 245 L HN 0.105 nan 8.230 nan 0.000 0.435 246 Y N 5.545 125.920 120.300 0.125 0.000 2.334 246 Y HA 0.375 4.925 4.550 -0.000 0.000 0.336 246 Y C -0.189 175.790 175.900 0.133 0.000 0.960 246 Y CA -0.952 57.209 58.100 0.102 0.000 1.164 246 Y CB 1.566 40.066 38.460 0.068 0.000 1.155 246 Y HN 0.510 nan 8.280 nan 0.000 0.478 247 L N 6.126 127.447 121.223 0.163 0.000 2.536 247 L HA 0.134 4.474 4.340 0.000 0.000 0.282 247 L C 0.623 177.406 176.870 -0.145 0.000 1.174 247 L CA 0.168 54.867 54.840 -0.235 0.000 0.989 247 L CB -0.308 41.569 42.059 -0.303 0.000 1.311 247 L HN 0.634 nan 8.230 nan 0.000 0.455 248 V N 2.318 122.179 119.914 -0.087 0.000 2.719 248 V HA 0.537 4.657 4.120 0.000 0.000 0.252 248 V C 0.943 177.023 176.094 -0.024 0.000 1.065 248 V CA 0.659 62.948 62.300 -0.018 0.000 1.086 248 V CB -1.448 30.388 31.823 0.022 0.000 0.700 248 V HN 0.943 nan 8.190 nan 0.000 0.467 249 A N -0.821 121.956 122.820 -0.071 0.000 2.590 249 A HA 0.717 5.037 4.320 0.000 0.000 0.296 249 A C -1.144 176.419 177.584 -0.035 0.000 1.050 249 A CA -0.247 51.785 52.037 -0.008 0.000 0.697 249 A CB 1.427 20.449 19.000 0.037 0.000 1.277 249 A HN 0.389 nan 8.150 nan 0.000 0.411 250 V N 0.939 120.865 119.914 0.021 0.000 3.001 250 V HA 0.648 4.768 4.120 0.000 0.000 0.314 250 V C -0.887 175.166 176.094 -0.068 0.000 1.099 250 V CA -0.870 61.399 62.300 -0.051 0.000 0.989 250 V CB 2.168 33.969 31.823 -0.036 0.000 1.040 250 V HN 0.883 nan 8.190 nan 0.000 0.434 251 D N 0.398 120.653 120.400 -0.243 0.000 2.252 251 D HA 0.651 5.291 4.640 0.000 0.000 0.245 251 D C -1.516 174.533 176.300 -0.419 0.000 1.009 251 D CA 0.046 53.938 54.000 -0.179 0.000 0.870 251 D CB 2.347 43.094 40.800 -0.090 0.000 1.251 251 D HN 0.481 nan 8.370 nan 0.000 0.460 252 Y N -0.416 119.977 120.300 0.155 0.000 2.588 252 Y HA 0.297 4.847 4.550 -0.000 0.000 0.343 252 Y C -2.127 173.920 175.900 0.245 0.000 1.065 252 Y CA -2.032 56.213 58.100 0.241 0.000 1.038 252 Y CB 1.316 39.990 38.460 0.357 0.000 1.297 252 Y HN 0.088 nan 8.280 nan 0.000 0.467 253 P HA 0.007 nan 4.420 nan 0.000 0.264 253 P C 0.312 177.734 177.300 0.203 0.000 1.193 253 P CA 0.351 63.624 63.100 0.288 0.000 0.763 253 P CB 0.758 32.608 31.700 0.250 0.000 0.810 254 D N 2.743 123.196 120.400 0.088 0.000 2.190 254 D HA -0.188 4.452 4.640 0.000 0.000 0.200 254 D C 1.850 178.142 176.300 -0.013 0.000 0.992 254 D CA 1.211 55.235 54.000 0.041 0.000 0.854 254 D CB 0.090 40.897 40.800 0.011 0.000 0.936 254 D HN 0.522 nan 8.370 nan 0.000 0.462 255 R N -0.038 120.405 120.500 -0.095 0.000 2.091 255 R HA -0.200 4.140 4.340 0.000 0.000 0.238 255 R C 2.096 178.279 176.300 -0.194 0.000 1.136 255 R CA 1.367 57.353 56.100 -0.190 0.000 0.959 255 R CB -1.083 29.032 30.300 -0.309 0.000 0.856 255 R HN 0.202 nan 8.270 nan 0.000 0.437 256 Y N 1.215 121.528 120.300 0.022 0.000 2.274 256 Y HA -0.083 4.467 4.550 -0.000 0.000 0.290 256 Y C 0.074 175.899 175.900 -0.125 0.000 1.145 256 Y CA 1.105 59.173 58.100 -0.054 0.000 1.203 256 Y CB -0.677 37.766 38.460 -0.028 0.000 0.984 256 Y HN 0.309 nan 8.280 nan 0.000 0.533 257 D N -0.119 120.311 120.400 0.050 0.000 4.478 257 D HA -0.195 4.445 4.640 0.000 0.000 0.238 257 D C -1.297 174.927 176.300 -0.127 0.000 1.056 257 D CA 0.368 54.345 54.000 -0.037 0.000 1.245 257 D CB -0.904 39.859 40.800 -0.062 0.000 0.794 257 D HN 0.227 nan 8.370 nan 0.000 0.394 258 L N 4.286 125.419 121.223 -0.150 0.000 2.346 258 L HA 0.652 4.992 4.340 0.000 0.000 0.274 258 L C -1.532 175.081 176.870 -0.429 0.000 1.007 258 L CA -1.986 52.642 54.840 -0.352 0.000 0.818 258 L CB 1.952 43.836 42.059 -0.292 0.000 1.284 258 L HN 0.289 nan 8.230 nan 0.000 0.424 259 P HA 0.021 nan 4.420 nan 0.000 0.264 259 P C -1.374 175.636 177.300 -0.484 0.000 1.193 259 P CA -0.026 62.672 63.100 -0.669 0.000 0.763 259 P CB 0.345 31.446 31.700 -0.998 0.000 0.810 260 K N 4.737 125.009 120.400 -0.214 0.000 2.473 260 K HA 0.364 4.684 4.320 0.000 0.000 0.246 260 K C -1.525 175.070 176.600 -0.009 0.000 1.011 260 K CA -1.324 54.924 56.287 -0.065 0.000 0.984 260 K CB 1.130 33.614 32.500 -0.027 0.000 1.250 260 K HN 0.481 nan 8.250 nan 0.000 0.454 261 P HA 0.470 nan 4.420 nan 0.000 0.332 261 P C -2.609 174.739 177.300 0.080 0.000 1.298 261 P CA -1.379 61.773 63.100 0.086 0.000 0.755 261 P CB -0.145 31.656 31.700 0.169 0.000 1.465 262 P HA 0.264 nan 4.420 nan 0.000 0.274 262 P C 0.585 177.915 177.300 0.051 0.000 1.246 262 P CA -0.206 62.925 63.100 0.051 0.000 0.795 262 P CB 0.368 32.094 31.700 0.042 0.000 1.006 263 M N -1.017 118.600 119.600 0.027 0.000 2.669 263 M HA 0.283 4.763 4.480 0.000 0.000 0.248 263 M C 1.312 177.593 176.300 -0.031 0.000 1.382 263 M CA 0.711 56.021 55.300 0.016 0.000 1.158 263 M CB -0.615 31.999 32.600 0.023 0.000 1.371 263 M HN 0.423 nan 8.290 nan 0.000 0.540 264 G N 2.557 111.324 108.800 -0.054 0.000 2.665 264 G HA2 -0.297 3.663 3.960 0.000 0.000 0.326 264 G HA3 -0.297 3.663 3.960 0.000 0.000 0.326 264 G C -2.170 172.606 174.900 -0.206 0.000 1.231 264 G CA 0.537 45.560 45.100 -0.128 0.000 0.992 264 G HN 0.474 nan 8.290 nan 0.000 0.549 265 P HA 0.335 nan 4.420 nan 0.000 0.274 265 P C 1.265 178.354 177.300 -0.353 0.000 1.260 265 P CA 0.612 63.512 63.100 -0.333 0.000 0.793 265 P CB 0.613 31.983 31.700 -0.550 0.000 1.048 266 L N -1.641 119.380 121.223 -0.336 0.000 6.223 266 L HA -0.324 4.016 4.340 0.000 0.000 0.053 266 L C 2.120 178.773 176.870 -0.362 0.000 2.244 266 L CA 1.830 56.353 54.840 -0.528 0.000 1.647 266 L CB -2.915 38.564 42.059 -0.966 0.000 2.769 266 L HN 0.378 nan 8.230 nan 0.000 1.016 267 F N -0.031 119.847 119.950 -0.120 0.000 2.234 267 F HA 0.138 4.665 4.527 0.000 0.000 0.296 267 F C 1.787 177.517 175.800 -0.117 0.000 1.089 267 F CA -0.177 57.761 58.000 -0.104 0.000 1.343 267 F CB -0.593 38.343 39.000 -0.105 0.000 1.040 267 F HN 0.150 nan 8.300 nan 0.000 0.498 268 L N 1.266 122.453 121.223 -0.060 0.000 2.795 268 L HA -0.091 4.249 4.340 0.000 0.000 0.290 268 L C 0.872 177.710 176.870 -0.053 0.000 1.206 268 L CA -0.222 54.542 54.840 -0.127 0.000 0.919 268 L CB -0.594 41.326 42.059 -0.232 0.000 1.227 268 L HN 0.201 nan 8.230 nan 0.000 0.483 269 A N 4.314 127.126 122.820 -0.014 0.000 2.310 269 A HA 0.219 4.539 4.320 0.000 0.000 0.260 269 A C 0.235 177.827 177.584 0.014 0.000 1.112 269 A CA -0.592 51.456 52.037 0.018 0.000 0.804 269 A CB 0.263 19.289 19.000 0.043 0.000 1.081 269 A HN 0.731 nan 8.150 nan 0.000 0.499 270 D N 0.000 120.414 120.400 0.024 0.000 6.856 270 D HA 0.000 4.640 4.640 0.000 0.000 0.175 270 D CA 0.000 54.016 54.000 0.026 0.000 0.868 270 D CB 0.000 40.815 40.800 0.024 0.000 0.688 270 D HN 0.000 nan 8.370 nan 0.000 0.683