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 2nvl_1_E DATA FIRST_RESID 4 DATA SEQUENCE SIPLIGERFP EMEVTTDHGV IKLPDHYVSQ GKWFVLFSHP ADFTPVXTTE DATA SEQUENCE FVSFARRYED FQRLGVDLIG LSVDSVFSHI KWKEWIERHI GVRIPFPIIA DATA SEQUENCE DPQGTVARRL GLLHAESATH TVRGVFIVDA RGVIRTMLYY PMELGRLVDE DATA SEQUENCE ILRIVKALKL GDSLKRAVPA DWPNNEIIGE GLIVPPPTTE DQARARMESG DATA SEQUENCE QYRSLDWWFC WDTPASRDDV EEARRYLRRA AEKPAKLLYE EA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.592 174.600 -0.013 0.000 1.055 4 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 4 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 5 I N 1.067 121.648 120.570 0.019 0.000 3.264 5 I HA 0.826 4.995 4.170 -0.001 0.000 0.315 5 I C -2.747 173.423 176.117 0.089 0.000 1.154 5 I CA -2.905 58.453 61.300 0.095 0.000 0.962 5 I CB 1.238 39.340 38.000 0.169 0.000 1.265 5 I HN 0.386 nan 8.210 nan 0.000 0.463 6 P HA 0.389 nan 4.420 nan 0.000 0.271 6 P C -1.203 176.182 177.300 0.141 0.000 1.233 6 P CA -0.112 63.044 63.100 0.093 0.000 0.789 6 P CB 0.474 32.224 31.700 0.083 0.000 0.951 7 L N 0.729 122.008 121.223 0.092 0.000 2.341 7 L HA 0.482 4.822 4.340 -0.001 0.000 0.267 7 L C 0.265 177.185 176.870 0.083 0.000 1.009 7 L CA -1.163 53.728 54.840 0.085 0.000 0.819 7 L CB 1.439 43.526 42.059 0.047 0.000 1.323 7 L HN 0.257 nan 8.230 nan 0.000 0.425 8 I N 1.973 122.589 120.570 0.076 0.000 2.683 8 I HA 0.064 4.233 4.170 -0.001 0.000 0.286 8 I C 1.249 177.388 176.117 0.037 0.000 1.175 8 I CA 1.325 62.661 61.300 0.059 0.000 1.429 8 I CB 0.504 38.534 38.000 0.050 0.000 1.371 8 I HN 0.995 nan 8.210 nan 0.000 0.569 9 G N 4.370 113.185 108.800 0.026 0.000 2.194 9 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.236 9 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.236 9 G C 0.105 175.011 174.900 0.011 0.000 0.987 9 G CA -0.432 44.674 45.100 0.011 0.000 0.635 9 G HN 0.612 nan 8.290 nan 0.000 0.520 10 E N 0.187 120.400 120.200 0.022 0.000 2.277 10 E HA 0.535 4.884 4.350 -0.001 0.000 0.274 10 E C 0.579 177.195 176.600 0.026 0.000 1.022 10 E CA -0.956 55.455 56.400 0.018 0.000 0.853 10 E CB 0.893 30.602 29.700 0.015 0.000 1.086 10 E HN 0.303 nan 8.360 nan 0.000 0.397 11 R N 2.300 122.815 120.500 0.024 0.000 2.570 11 R HA -0.012 4.327 4.340 -0.001 0.000 0.277 11 R C -0.838 175.508 176.300 0.077 0.000 1.039 11 R CA -0.036 56.096 56.100 0.054 0.000 1.065 11 R CB 0.081 30.407 30.300 0.044 0.000 0.964 11 R HN 0.439 nan 8.270 nan 0.000 0.428 12 F N 7.593 127.547 119.950 0.007 0.000 2.612 12 F HA 0.119 4.645 4.527 -0.001 0.000 0.389 12 F C -1.550 174.264 175.800 0.023 0.000 1.055 12 F CA -1.337 56.676 58.000 0.022 0.000 1.232 12 F CB 0.370 39.426 39.000 0.093 0.000 1.044 12 F HN 0.574 nan 8.300 nan 0.000 0.560 13 P HA -0.057 nan 4.420 nan 0.000 0.265 13 P C -0.792 176.499 177.300 -0.014 0.000 1.193 13 P CA 0.026 62.987 63.100 -0.232 0.000 0.765 13 P CB 0.614 32.116 31.700 -0.330 0.000 0.823 14 E N 3.330 123.559 120.200 0.048 0.000 2.414 14 E HA 0.233 4.582 4.350 -0.001 0.000 0.263 14 E C 0.064 176.701 176.600 0.062 0.000 1.000 14 E CA 0.618 57.070 56.400 0.087 0.000 0.914 14 E CB -0.024 29.706 29.700 0.050 0.000 0.948 14 E HN 0.413 nan 8.360 nan 0.000 0.444 15 M N 1.022 120.671 119.600 0.083 0.000 2.484 15 M HA 0.393 4.873 4.480 -0.001 0.000 0.292 15 M C -1.266 175.053 176.300 0.032 0.000 1.123 15 M CA -0.834 54.499 55.300 0.054 0.000 0.910 15 M CB 1.643 34.283 32.600 0.068 0.000 1.782 15 M HN 0.085 nan 8.290 nan 0.000 0.512 16 E N 2.362 122.566 120.200 0.007 0.000 2.249 16 E HA 0.641 4.990 4.350 -0.001 0.000 0.280 16 E C -0.783 175.806 176.600 -0.018 0.000 1.016 16 E CA -0.620 55.770 56.400 -0.017 0.000 0.830 16 E CB 2.751 32.439 29.700 -0.021 0.000 1.081 16 E HN 0.635 nan 8.360 nan 0.000 0.395 17 V N -0.333 119.555 119.914 -0.043 0.000 2.876 17 V HA 0.535 4.654 4.120 -0.001 0.000 0.312 17 V C -0.195 175.865 176.094 -0.056 0.000 1.085 17 V CA -0.927 61.352 62.300 -0.036 0.000 0.945 17 V CB 1.921 33.726 31.823 -0.030 0.000 1.017 17 V HN 0.505 nan 8.190 nan 0.000 0.428 18 T N 3.239 117.767 114.554 -0.042 0.000 2.733 18 T HA 0.614 4.963 4.350 -0.001 0.000 0.294 18 T C 0.347 175.017 174.700 -0.050 0.000 0.956 18 T CA 0.160 62.227 62.100 -0.055 0.000 0.987 18 T CB 0.765 69.600 68.868 -0.057 0.000 0.920 18 T HN 1.234 nan 8.240 nan 0.000 0.470 19 T N -0.965 113.551 114.554 -0.063 0.000 2.949 19 T HA 0.358 4.707 4.350 -0.001 0.000 0.287 19 T C 0.834 175.515 174.700 -0.032 0.000 1.034 19 T CA -0.913 61.156 62.100 -0.051 0.000 1.018 19 T CB 1.275 70.072 68.868 -0.118 0.000 1.135 19 T HN 0.435 nan 8.240 nan 0.000 0.532 20 D N -1.087 119.313 120.400 -0.001 0.000 2.392 20 D HA -0.089 4.550 4.640 -0.001 0.000 0.228 20 D C 0.995 177.385 176.300 0.151 0.000 1.003 20 D CA 0.916 54.939 54.000 0.038 0.000 0.917 20 D CB -0.622 40.222 40.800 0.074 0.000 0.890 20 D HN 0.868 nan 8.370 nan 0.000 0.532 21 H N -1.321 117.708 119.070 -0.068 0.000 2.827 21 H HA 0.442 4.998 4.556 -0.001 0.000 0.269 21 H C 1.015 176.295 175.328 -0.080 0.000 1.031 21 H CA -0.223 55.783 56.048 -0.070 0.000 1.202 21 H CB 1.261 30.981 29.762 -0.070 0.000 1.511 21 H HN 0.287 nan 8.280 nan 0.000 0.517 22 G N 0.594 109.410 108.800 0.026 0.000 2.325 22 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.285 22 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.285 22 G C -1.551 173.304 174.900 -0.075 0.000 1.303 22 G CA -0.708 44.372 45.100 -0.033 0.000 0.970 22 G HN 0.014 nan 8.290 nan 0.000 0.490 23 V N 1.639 121.501 119.914 -0.087 0.000 2.407 23 V HA 0.662 4.781 4.120 -0.001 0.000 0.278 23 V C 0.867 176.864 176.094 -0.161 0.000 1.037 23 V CA -0.038 62.201 62.300 -0.101 0.000 0.900 23 V CB 0.692 32.473 31.823 -0.070 0.000 0.983 23 V HN 1.002 nan 8.190 nan 0.000 0.459 24 I N 1.502 121.950 120.570 -0.202 0.000 3.042 24 I HA 0.793 4.963 4.170 -0.001 0.000 0.310 24 I C -0.846 175.148 176.117 -0.205 0.000 1.117 24 I CA -1.374 59.739 61.300 -0.312 0.000 1.003 24 I CB 2.450 40.090 38.000 -0.600 0.000 1.228 24 I HN 0.436 nan 8.210 nan 0.000 0.443 25 K N 4.151 124.439 120.400 -0.186 0.000 2.265 25 K HA 0.621 4.940 4.320 -0.001 0.000 0.267 25 K C -1.534 175.010 176.600 -0.094 0.000 0.994 25 K CA -0.343 55.889 56.287 -0.093 0.000 0.860 25 K CB 0.986 33.456 32.500 -0.049 0.000 1.099 25 K HN 0.703 nan 8.250 nan 0.000 0.448 26 L N 7.066 128.263 121.223 -0.043 0.000 2.322 26 L HA 0.486 4.825 4.340 -0.001 0.000 0.279 26 L C -1.497 175.469 176.870 0.160 0.000 1.036 26 L CA -2.150 52.671 54.840 -0.031 0.000 0.807 26 L CB 1.841 43.885 42.059 -0.025 0.000 1.226 26 L HN 0.632 nan 8.230 nan 0.000 0.433 27 P HA -0.004 nan 4.420 nan 0.000 0.245 27 P C 0.378 177.730 177.300 0.086 0.000 1.206 27 P CA 0.320 63.516 63.100 0.159 0.000 0.781 27 P CB 0.292 32.217 31.700 0.375 0.000 0.994 28 D N -0.030 120.401 120.400 0.051 0.000 2.191 28 D HA -0.255 4.385 4.640 -0.001 0.000 0.190 28 D C 1.849 178.113 176.300 -0.060 0.000 1.007 28 D CA 1.582 55.587 54.000 0.008 0.000 0.865 28 D CB -1.378 39.424 40.800 0.003 0.000 0.929 28 D HN 0.316 nan 8.370 nan 0.000 0.447 29 H N -1.227 117.680 119.070 -0.271 0.000 2.426 29 H HA -0.172 4.383 4.556 -0.001 0.000 0.298 29 H C 1.489 176.487 175.328 -0.549 0.000 1.107 29 H CA 1.696 57.462 56.048 -0.471 0.000 1.298 29 H CB -0.170 29.155 29.762 -0.727 0.000 1.377 29 H HN 0.353 nan 8.280 nan 0.000 0.519 30 Y N -1.936 118.277 120.300 -0.145 0.000 2.343 30 Y HA 0.001 4.550 4.550 -0.001 0.000 0.294 30 Y C 2.658 178.542 175.900 -0.027 0.000 1.122 30 Y CA 0.583 58.619 58.100 -0.105 0.000 1.173 30 Y CB -0.188 38.259 38.460 -0.021 0.000 1.077 30 Y HN -0.023 nan 8.280 nan 0.000 0.542 31 V N -0.212 119.786 119.914 0.140 0.000 2.250 31 V HA -0.386 3.733 4.120 -0.001 0.000 0.250 31 V C 2.271 178.377 176.094 0.019 0.000 1.060 31 V CA 2.303 64.647 62.300 0.074 0.000 1.030 31 V CB -1.088 30.773 31.823 0.063 0.000 0.643 31 V HN 0.388 nan 8.190 nan 0.000 0.445 32 S N -0.693 114.989 115.700 -0.029 0.000 2.393 32 S HA -0.371 4.099 4.470 -0.001 0.000 0.234 32 S C 1.844 176.410 174.600 -0.056 0.000 1.064 32 S CA 2.237 60.401 58.200 -0.061 0.000 1.088 32 S CB -0.406 62.718 63.200 -0.126 0.000 0.939 32 S HN 0.752 nan 8.310 nan 0.000 0.448 33 Q N -0.567 119.191 119.800 -0.069 0.000 2.392 33 Q HA 0.276 4.615 4.340 -0.001 0.000 0.203 33 Q C 1.245 177.265 176.000 0.034 0.000 0.917 33 Q CA 0.341 56.120 55.803 -0.040 0.000 0.939 33 Q CB 0.364 29.056 28.738 -0.078 0.000 1.063 33 Q HN 0.640 nan 8.270 nan 0.000 0.516 34 G N 1.688 110.523 108.800 0.058 0.000 2.176 34 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.252 34 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.252 34 G C -0.230 174.767 174.900 0.162 0.000 1.024 34 G CA 0.038 45.194 45.100 0.092 0.000 0.755 34 G HN -0.013 nan 8.290 nan 0.000 0.507 35 K N -0.780 119.739 120.400 0.200 0.000 2.164 35 K HA 0.518 4.837 4.320 -0.001 0.000 0.258 35 K C 0.125 176.939 176.600 0.356 0.000 0.951 35 K CA -1.018 55.444 56.287 0.292 0.000 0.844 35 K CB 0.973 33.648 32.500 0.291 0.000 1.099 35 K HN 0.164 nan 8.250 nan 0.000 0.435 36 W N 2.791 124.141 121.300 0.082 0.000 2.129 36 W HA 0.288 4.947 4.660 -0.001 0.000 0.349 36 W C 0.534 177.063 176.519 0.018 0.000 1.279 36 W CA -0.104 57.258 57.345 0.029 0.000 1.306 36 W CB 0.062 29.511 29.460 -0.018 0.000 1.140 36 W HN 0.470 nan 8.180 nan 0.000 0.613 37 F N -0.853 119.071 119.950 -0.042 0.000 2.601 37 F HA 0.763 5.290 4.527 -0.001 0.000 0.309 37 F C -1.456 174.226 175.800 -0.196 0.000 1.089 37 F CA -1.700 56.102 58.000 -0.330 0.000 0.940 37 F CB 0.758 39.194 39.000 -0.939 0.000 1.273 37 F HN -0.059 nan 8.300 nan 0.000 0.450 38 V N 4.266 124.121 119.914 -0.098 0.000 2.334 38 V HA 0.346 4.466 4.120 -0.001 0.000 0.281 38 V C -0.456 175.587 176.094 -0.085 0.000 1.016 38 V CA -0.650 61.595 62.300 -0.091 0.000 0.832 38 V CB 1.408 33.182 31.823 -0.082 0.000 0.999 38 V HN 0.871 nan 8.190 nan 0.000 0.439 39 L N 7.483 128.708 121.223 0.003 0.000 2.257 39 L HA 0.649 4.989 4.340 -0.001 0.000 0.290 39 L C -0.902 175.987 176.870 0.031 0.000 1.044 39 L CA -0.364 54.449 54.840 -0.046 0.000 0.810 39 L CB 0.459 42.581 42.059 0.105 0.000 1.193 39 L HN 0.681 nan 8.230 nan 0.000 0.425 40 F N 2.431 122.296 119.950 -0.142 0.000 2.520 40 F HA 0.739 5.265 4.527 -0.001 0.000 0.322 40 F C -0.143 175.543 175.800 -0.190 0.000 1.103 40 F CA -0.844 57.053 58.000 -0.172 0.000 0.926 40 F CB 1.291 40.127 39.000 -0.273 0.000 1.154 40 F HN 0.369 nan 8.300 nan 0.000 0.453 41 S N 2.071 117.718 115.700 -0.089 0.000 2.537 41 S HA 0.622 5.091 4.470 -0.001 0.000 0.301 41 S C -1.324 173.084 174.600 -0.321 0.000 1.092 41 S CA -0.683 57.458 58.200 -0.099 0.000 1.048 41 S CB 1.180 64.433 63.200 0.089 0.000 1.053 41 S HN 0.792 nan 8.310 nan 0.000 0.501 42 H N 1.170 120.379 119.070 0.232 0.000 2.759 42 H HA 0.329 4.885 4.556 -0.001 0.000 0.354 42 H C -2.345 173.061 175.328 0.129 0.000 1.074 42 H CA -1.687 54.480 56.048 0.198 0.000 1.226 42 H CB 1.918 31.830 29.762 0.250 0.000 1.648 42 H HN 0.356 nan 8.280 nan 0.000 0.529 43 P HA -0.084 nan 4.420 nan 0.000 0.215 43 P C -0.096 177.131 177.300 -0.121 0.000 1.153 43 P CA 1.504 64.654 63.100 0.083 0.000 0.853 43 P CB 0.637 32.367 31.700 0.049 0.000 0.788 44 A N -2.037 120.658 122.820 -0.208 0.000 2.608 44 A HA 0.437 4.757 4.320 -0.001 0.000 0.292 44 A C -1.514 175.771 177.584 -0.499 0.000 1.066 44 A CA -0.699 51.128 52.037 -0.350 0.000 0.676 44 A CB 0.398 18.980 19.000 -0.696 0.000 1.277 44 A HN -0.203 nan 8.150 nan 0.000 0.413 45 D N -0.137 119.928 120.400 -0.560 0.000 2.357 45 D HA 0.496 5.135 4.640 -0.001 0.000 0.242 45 D C 0.168 175.723 176.300 -1.241 0.000 1.153 45 D CA 0.582 53.766 54.000 -1.359 0.000 0.918 45 D CB -0.179 40.304 40.800 -0.529 0.000 1.181 45 D HN 0.537 nan 8.370 nan 0.000 0.435 46 F N -1.278 117.393 119.950 -2.132 0.000 3.039 46 F HA -0.243 4.283 4.527 -0.001 0.000 0.287 46 F C 0.338 175.674 175.800 -0.774 0.000 0.956 46 F CA 0.468 57.723 58.000 -1.241 0.000 0.971 46 F CB -1.922 36.618 39.000 -0.766 0.000 0.943 46 F HN 0.183 nan 8.300 nan 0.000 0.766 47 T N -2.220 111.966 114.554 -0.615 0.000 2.829 47 T HA 0.495 4.844 4.350 -0.001 0.000 0.280 47 T C -1.190 173.400 174.700 -0.182 0.000 0.999 47 T CA -1.675 60.229 62.100 -0.327 0.000 0.983 47 T CB 2.649 71.337 68.868 -0.300 0.000 0.968 47 T HN -0.140 nan 8.240 nan 0.000 0.446 48 P HA -0.030 nan 4.420 nan 0.000 0.214 48 P C 1.031 178.332 177.300 0.003 0.000 1.162 48 P CA 0.389 63.467 63.100 -0.037 0.000 0.874 48 P CB -0.151 31.531 31.700 -0.031 0.000 0.784 52 T N 1.615 116.224 114.554 0.092 0.000 2.721 52 T HA -0.194 4.155 4.350 -0.001 0.000 0.268 52 T C 1.474 176.236 174.700 0.103 0.000 1.038 52 T CA 2.205 64.362 62.100 0.095 0.000 1.145 52 T CB -0.388 68.519 68.868 0.065 0.000 0.858 52 T HN 0.530 nan 8.240 nan 0.000 0.459 53 E N -0.247 120.026 120.200 0.122 0.000 2.107 53 E HA 0.043 4.392 4.350 -0.001 0.000 0.191 53 E C 1.967 178.831 176.600 0.439 0.000 0.982 53 E CA 0.746 57.258 56.400 0.187 0.000 0.809 53 E CB -0.192 29.682 29.700 0.291 0.000 0.756 53 E HN 0.446 nan 8.360 nan 0.000 0.459 54 F N 0.860 120.913 119.950 0.171 0.000 2.069 54 F HA -0.206 4.320 4.527 -0.001 0.000 0.298 54 F C 2.381 178.314 175.800 0.221 0.000 1.113 54 F CA 0.668 58.801 58.000 0.220 0.000 1.214 54 F CB -1.099 37.835 39.000 -0.109 0.000 0.978 54 F HN -0.130 nan 8.300 nan 0.000 0.474 55 V N -0.894 119.212 119.914 0.319 0.000 2.324 55 V HA -0.320 3.799 4.120 -0.001 0.000 0.250 55 V C 2.618 178.818 176.094 0.177 0.000 1.060 55 V CA 2.118 64.539 62.300 0.203 0.000 1.042 55 V CB -1.068 30.849 31.823 0.157 0.000 0.650 55 V HN 0.417 nan 8.190 nan 0.000 0.450 56 S N -0.928 114.848 115.700 0.127 0.000 2.368 56 S HA -0.143 4.327 4.470 -0.001 0.000 0.224 56 S C 1.859 176.468 174.600 0.015 0.000 1.029 56 S CA 1.565 59.770 58.200 0.010 0.000 0.988 56 S CB -0.388 62.739 63.200 -0.120 0.000 0.838 56 S HN 0.530 nan 8.310 nan 0.000 0.462 57 F N 1.722 121.718 119.950 0.077 0.000 2.146 57 F HA 0.075 4.601 4.527 -0.001 0.000 0.298 57 F C 2.679 178.647 175.800 0.280 0.000 1.096 57 F CA 0.855 58.888 58.000 0.055 0.000 1.275 57 F CB -0.641 38.182 39.000 -0.296 0.000 1.008 57 F HN 0.275 nan 8.300 nan 0.000 0.480 58 A N 0.197 123.346 122.820 0.548 0.000 1.908 58 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 58 A C 2.217 179.984 177.584 0.306 0.000 1.181 58 A CA 1.510 53.788 52.037 0.402 0.000 0.627 58 A CB -0.472 18.631 19.000 0.173 0.000 0.818 58 A HN 0.137 nan 8.150 nan 0.000 0.445 59 R N -0.198 120.437 120.500 0.225 0.000 2.081 59 R HA -0.041 4.299 4.340 -0.001 0.000 0.235 59 R C 1.662 178.074 176.300 0.186 0.000 1.131 59 R CA 1.474 57.672 56.100 0.163 0.000 0.960 59 R CB -0.701 29.660 30.300 0.102 0.000 0.856 59 R HN 0.579 nan 8.270 nan 0.000 0.436 60 R N -0.224 120.409 120.500 0.222 0.000 2.363 60 R HA 0.047 4.386 4.340 -0.001 0.000 0.236 60 R C 1.170 177.698 176.300 0.381 0.000 0.966 60 R CA -0.143 56.080 56.100 0.205 0.000 1.100 60 R CB -0.212 30.162 30.300 0.125 0.000 1.125 60 R HN 0.222 nan 8.270 nan 0.000 0.514 61 Y N 1.441 121.921 120.300 0.299 0.000 2.181 61 Y HA -0.275 4.274 4.550 -0.001 0.000 0.288 61 Y C 2.137 178.189 175.900 0.253 0.000 1.146 61 Y CA 1.891 60.188 58.100 0.328 0.000 1.164 61 Y CB 0.156 38.774 38.460 0.264 0.000 0.982 61 Y HN 0.042 nan 8.280 nan 0.000 0.515 62 E N 0.226 120.530 120.200 0.174 0.000 2.058 62 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 62 E C 1.845 178.436 176.600 -0.014 0.000 0.997 62 E CA 1.806 58.243 56.400 0.062 0.000 0.801 62 E CB -0.273 29.492 29.700 0.110 0.000 0.746 62 E HN 0.464 nan 8.360 nan 0.000 0.450 63 D N -0.571 119.807 120.400 -0.035 0.000 2.133 63 D HA -0.197 4.443 4.640 -0.001 0.000 0.195 63 D C 1.699 177.842 176.300 -0.262 0.000 0.997 63 D CA 1.087 54.998 54.000 -0.149 0.000 0.840 63 D CB -0.331 40.309 40.800 -0.266 0.000 0.947 63 D HN 0.251 nan 8.370 nan 0.000 0.452 64 F N 0.808 120.672 119.950 -0.144 0.000 2.146 64 F HA -0.128 4.398 4.527 -0.001 0.000 0.298 64 F C 2.617 178.301 175.800 -0.193 0.000 1.096 64 F CA 0.567 58.458 58.000 -0.181 0.000 1.275 64 F CB -0.096 38.794 39.000 -0.184 0.000 1.008 64 F HN -0.149 nan 8.300 nan 0.000 0.480 65 Q N 0.481 120.234 119.800 -0.078 0.000 2.061 65 Q HA -0.178 4.162 4.340 -0.001 0.000 0.204 65 Q C 2.256 178.234 176.000 -0.037 0.000 0.984 65 Q CA 1.378 57.123 55.803 -0.096 0.000 0.846 65 Q CB -0.682 27.966 28.738 -0.150 0.000 0.902 65 Q HN 0.411 nan 8.270 nan 0.000 0.421 66 R N 0.117 120.594 120.500 -0.038 0.000 2.105 66 R HA -0.065 4.275 4.340 -0.001 0.000 0.239 66 R C 2.219 178.497 176.300 -0.037 0.000 1.135 66 R CA 0.881 56.966 56.100 -0.025 0.000 0.967 66 R CB -0.281 30.008 30.300 -0.018 0.000 0.861 66 R HN 0.246 nan 8.270 nan 0.000 0.442 67 L N -0.385 120.797 121.223 -0.067 0.000 2.554 67 L HA 0.112 4.451 4.340 -0.001 0.000 0.226 67 L C 0.900 177.704 176.870 -0.109 0.000 1.137 67 L CA 0.358 55.129 54.840 -0.116 0.000 0.863 67 L CB 0.050 41.998 42.059 -0.185 0.000 0.985 67 L HN 0.406 nan 8.230 nan 0.000 0.451 68 G N 0.903 109.686 108.800 -0.028 0.000 2.298 68 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.287 68 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.287 68 G C -0.261 174.689 174.900 0.083 0.000 1.075 68 G CA 0.071 45.193 45.100 0.036 0.000 0.960 68 G HN 0.115 nan 8.290 nan 0.000 0.502 69 V N 0.444 120.401 119.914 0.072 0.000 2.487 69 V HA 0.525 4.644 4.120 -0.001 0.000 0.298 69 V C -0.347 175.779 176.094 0.052 0.000 1.028 69 V CA -1.076 61.297 62.300 0.123 0.000 0.860 69 V CB 1.941 33.877 31.823 0.189 0.000 0.991 69 V HN 0.292 nan 8.190 nan 0.000 0.427 70 D N 3.485 123.891 120.400 0.009 0.000 2.229 70 D HA 0.651 5.290 4.640 -0.001 0.000 0.249 70 D C -0.483 175.675 176.300 -0.237 0.000 1.027 70 D CA -0.176 53.781 54.000 -0.072 0.000 0.923 70 D CB 2.203 43.012 40.800 0.015 0.000 1.174 70 D HN 0.299 nan 8.370 nan 0.000 0.443 71 L N 1.561 122.632 121.223 -0.254 0.000 2.334 71 L HA 0.609 4.948 4.340 -0.001 0.000 0.276 71 L C -0.317 176.289 176.870 -0.440 0.000 1.014 71 L CA -0.834 53.731 54.840 -0.458 0.000 0.815 71 L CB 2.030 43.666 42.059 -0.705 0.000 1.268 71 L HN 0.202 nan 8.230 nan 0.000 0.428 72 I N 1.218 121.414 120.570 -0.622 0.000 2.548 72 I HA 0.574 4.744 4.170 -0.001 0.000 0.287 72 I C 0.037 175.553 176.117 -1.002 0.000 1.103 72 I CA -0.176 60.785 61.300 -0.566 0.000 1.049 72 I CB 1.779 39.570 38.000 -0.348 0.000 1.232 72 I HN 0.621 nan 8.210 nan 0.000 0.429 73 G N 7.101 115.369 108.800 -0.887 0.000 2.528 73 G HA2 0.554 4.514 3.960 -0.001 0.000 0.289 73 G HA3 0.554 4.514 3.960 -0.001 0.000 0.289 73 G C -1.428 173.291 174.900 -0.302 0.000 1.192 73 G CA -0.471 44.132 45.100 -0.829 0.000 0.921 73 G HN 0.472 nan 8.290 nan 0.000 0.512 74 L N 0.656 121.842 121.223 -0.061 0.000 2.476 74 L HA 0.704 5.043 4.340 -0.001 0.000 0.269 74 L C -0.939 176.073 176.870 0.236 0.000 0.965 74 L CA -0.530 54.354 54.840 0.073 0.000 0.845 74 L CB 1.419 43.509 42.059 0.052 0.000 1.259 74 L HN 0.626 nan 8.230 nan 0.000 0.403 75 S N 3.621 119.479 115.700 0.263 0.000 2.541 75 S HA 0.600 5.069 4.470 -0.001 0.000 0.280 75 S C -0.617 174.186 174.600 0.339 0.000 1.112 75 S CA -0.451 57.947 58.200 0.329 0.000 0.925 75 S CB 1.890 65.314 63.200 0.373 0.000 1.067 75 S HN 0.396 nan 8.310 nan 0.000 0.479 76 V N 4.983 125.057 119.914 0.266 0.000 2.157 76 V HA 0.365 4.485 4.120 -0.001 0.000 0.241 76 V C -0.276 175.948 176.094 0.216 0.000 1.349 76 V CA 0.326 62.761 62.300 0.224 0.000 1.319 76 V CB -1.273 30.691 31.823 0.235 0.000 1.421 76 V HN 0.729 nan 8.190 nan 0.000 0.501 77 D N 0.642 121.167 120.400 0.208 0.000 2.706 77 D HA 0.234 4.873 4.640 -0.001 0.000 0.225 77 D C -0.242 175.984 176.300 -0.123 0.000 1.241 77 D CA -0.265 53.809 54.000 0.123 0.000 0.784 77 D CB 2.459 43.389 40.800 0.217 0.000 1.521 77 D HN 0.438 nan 8.370 nan 0.000 0.461 78 S N -0.396 115.241 115.700 -0.105 0.000 2.576 78 S HA 0.049 4.518 4.470 -0.001 0.000 0.272 78 S C 1.416 175.715 174.600 -0.502 0.000 1.352 78 S CA -0.531 57.551 58.200 -0.196 0.000 1.021 78 S CB 1.274 64.513 63.200 0.064 0.000 0.887 78 S HN 0.315 nan 8.310 nan 0.000 0.542 79 V N 1.826 121.378 119.914 -0.603 0.000 2.469 79 V HA -0.146 3.974 4.120 -0.001 0.000 0.251 79 V C 1.740 177.572 176.094 -0.435 0.000 1.064 79 V CA 1.987 63.915 62.300 -0.620 0.000 1.066 79 V CB -1.099 30.361 31.823 -0.606 0.000 0.667 79 V HN 0.854 nan 8.190 nan 0.000 0.461 80 F N 0.043 119.985 119.950 -0.014 0.000 2.259 80 F HA -0.088 4.439 4.527 -0.001 0.000 0.298 80 F C 2.617 178.495 175.800 0.130 0.000 1.088 80 F CA 1.349 59.386 58.000 0.061 0.000 1.358 80 F CB -0.811 38.221 39.000 0.053 0.000 1.040 80 F HN 0.072 nan 8.300 nan 0.000 0.505 81 S N -0.980 114.874 115.700 0.257 0.000 2.383 81 S HA -0.182 4.287 4.470 -0.001 0.000 0.227 81 S C 1.711 176.541 174.600 0.383 0.000 1.026 81 S CA 1.143 59.547 58.200 0.340 0.000 0.981 81 S CB -0.472 62.906 63.200 0.298 0.000 0.818 81 S HN 0.356 nan 8.310 nan 0.000 0.472 82 H N 1.493 120.683 119.070 0.200 0.000 2.319 82 H HA 0.055 4.610 4.556 -0.001 0.000 0.299 82 H C 2.043 177.454 175.328 0.138 0.000 1.092 82 H CA 1.044 57.211 56.048 0.199 0.000 1.302 82 H CB -0.610 29.208 29.762 0.093 0.000 1.373 82 H HN 0.358 nan 8.280 nan 0.000 0.497 83 I N 0.207 120.928 120.570 0.252 0.000 2.252 83 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 83 I C 2.184 178.433 176.117 0.219 0.000 1.102 83 I CA 0.898 62.307 61.300 0.181 0.000 1.385 83 I CB -0.131 37.960 38.000 0.152 0.000 1.064 83 I HN 0.059 nan 8.210 nan 0.000 0.414 84 K N 0.113 120.696 120.400 0.305 0.000 2.103 84 K HA -0.235 4.085 4.320 -0.001 0.000 0.207 84 K C 1.750 178.613 176.600 0.438 0.000 1.048 84 K CA 1.300 57.830 56.287 0.406 0.000 0.930 84 K CB -0.625 32.203 32.500 0.547 0.000 0.716 84 K HN 0.452 nan 8.250 nan 0.000 0.444 85 W N 2.374 123.614 121.300 -0.100 0.000 2.409 85 W HA -0.051 4.609 4.660 -0.001 0.000 0.299 85 W C 1.622 178.100 176.519 -0.069 0.000 1.203 85 W CA 1.034 58.036 57.345 -0.572 0.000 1.298 85 W CB -0.282 28.634 29.460 -0.906 0.000 1.127 85 W HN -0.034 nan 8.180 nan 0.000 0.528 86 K N 0.127 120.513 120.400 -0.024 0.000 2.097 86 K HA -0.194 4.125 4.320 -0.001 0.000 0.206 86 K C 1.865 178.502 176.600 0.062 0.000 1.049 86 K CA 1.925 58.160 56.287 -0.088 0.000 0.933 86 K CB -0.277 32.145 32.500 -0.129 0.000 0.717 86 K HN 0.250 nan 8.250 nan 0.000 0.442 87 E N -0.422 119.876 120.200 0.162 0.000 2.106 87 E HA -0.209 4.140 4.350 -0.001 0.000 0.192 87 E C 1.681 178.436 176.600 0.259 0.000 0.984 87 E CA 0.973 57.479 56.400 0.176 0.000 0.806 87 E CB -0.093 29.730 29.700 0.206 0.000 0.750 87 E HN 0.408 nan 8.360 nan 0.000 0.458 88 W N 1.521 122.962 121.300 0.235 0.000 2.378 88 W HA -0.151 4.508 4.660 -0.001 0.000 0.313 88 W C 1.856 178.561 176.519 0.310 0.000 1.197 88 W CA 1.324 58.884 57.345 0.358 0.000 1.304 88 W CB -0.143 29.586 29.460 0.449 0.000 1.148 88 W HN -0.099 nan 8.180 nan 0.000 0.494 89 I N 0.650 121.595 120.570 0.624 0.000 2.151 89 I HA -0.375 3.795 4.170 -0.001 0.000 0.243 89 I C 2.434 178.596 176.117 0.075 0.000 1.080 89 I CA 2.165 63.679 61.300 0.356 0.000 1.339 89 I CB -0.963 37.165 38.000 0.213 0.000 1.039 89 I HN 0.160 nan 8.210 nan 0.000 0.409 90 E N 0.969 121.190 120.200 0.034 0.000 2.058 90 E HA -0.258 4.092 4.350 -0.001 0.000 0.194 90 E C 2.481 179.030 176.600 -0.085 0.000 0.997 90 E CA 1.102 57.485 56.400 -0.029 0.000 0.801 90 E CB 0.008 29.689 29.700 -0.032 0.000 0.746 90 E HN 0.205 nan 8.360 nan 0.000 0.450 91 R N -0.375 120.057 120.500 -0.113 0.000 2.075 91 R HA -0.092 4.247 4.340 -0.001 0.000 0.232 91 R C 1.960 177.975 176.300 -0.475 0.000 1.126 91 R CA 1.569 57.510 56.100 -0.265 0.000 0.963 91 R CB -0.195 29.947 30.300 -0.263 0.000 0.858 91 R HN 0.499 nan 8.270 nan 0.000 0.435 92 H N -1.475 117.273 119.070 -0.536 0.000 2.604 92 H HA 0.144 4.699 4.556 -0.001 0.000 0.273 92 H C 1.886 177.012 175.328 -0.335 0.000 0.971 92 H CA 0.671 56.358 56.048 -0.602 0.000 1.249 92 H CB 0.607 29.614 29.762 -1.258 0.000 1.449 92 H HN 0.139 nan 8.280 nan 0.000 0.512 93 I N -0.511 119.988 120.570 -0.118 0.000 3.081 93 I HA 0.118 4.288 4.170 -0.001 0.000 0.274 93 I C 1.446 177.553 176.117 -0.016 0.000 1.178 93 I CA 0.712 62.014 61.300 0.002 0.000 1.460 93 I CB 0.581 38.649 38.000 0.114 0.000 1.137 93 I HN 0.259 nan 8.210 nan 0.000 0.443 94 G N 1.873 110.645 108.800 -0.046 0.000 2.142 94 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.225 94 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.225 94 G C -0.089 174.798 174.900 -0.022 0.000 1.015 94 G CA -0.065 45.007 45.100 -0.046 0.000 0.716 94 G HN 0.156 nan 8.290 nan 0.000 0.508 95 V N 0.330 120.238 119.914 -0.010 0.000 2.483 95 V HA 0.536 4.655 4.120 -0.001 0.000 0.297 95 V C 0.698 176.766 176.094 -0.043 0.000 1.027 95 V CA -1.055 61.240 62.300 -0.008 0.000 0.855 95 V CB 1.694 33.534 31.823 0.028 0.000 0.995 95 V HN 0.458 nan 8.190 nan 0.000 0.424 96 R N 4.378 124.834 120.500 -0.074 0.000 2.389 96 R HA 0.384 4.723 4.340 -0.001 0.000 0.295 96 R C -0.700 175.476 176.300 -0.206 0.000 1.075 96 R CA -0.538 55.486 56.100 -0.126 0.000 1.005 96 R CB 0.553 30.777 30.300 -0.125 0.000 0.987 96 R HN 0.544 nan 8.270 nan 0.000 0.452 97 I N 8.441 128.827 120.570 -0.305 0.000 2.291 97 I HA 0.177 4.347 4.170 -0.001 0.000 0.292 97 I C -1.484 174.265 176.117 -0.614 0.000 1.064 97 I CA -2.794 58.160 61.300 -0.577 0.000 1.269 97 I CB 0.990 38.537 38.000 -0.755 0.000 1.418 97 I HN 0.614 nan 8.210 nan 0.000 0.485 98 P HA 0.035 nan 4.420 nan 0.000 0.245 98 P C 0.141 177.310 177.300 -0.218 0.000 1.203 98 P CA 0.426 63.282 63.100 -0.406 0.000 0.792 98 P CB 0.144 31.465 31.700 -0.632 0.000 0.997 99 F N 0.612 120.459 119.950 -0.171 0.000 2.378 99 F HA 0.742 5.269 4.527 -0.001 0.000 0.325 99 F C -2.484 173.018 175.800 -0.497 0.000 1.097 99 F CA -3.828 54.070 58.000 -0.170 0.000 1.079 99 F CB -0.917 38.009 39.000 -0.124 0.000 1.240 99 F HN -0.310 nan 8.300 nan 0.000 0.519 100 P HA 0.290 nan 4.420 nan 0.000 0.272 100 P C -0.757 176.320 177.300 -0.372 0.000 1.223 100 P CA 0.005 62.662 63.100 -0.738 0.000 0.784 100 P CB 1.408 32.783 31.700 -0.541 0.000 0.923 101 I N 2.381 122.753 120.570 -0.329 0.000 2.447 101 I HA 0.323 4.492 4.170 -0.001 0.000 0.287 101 I C 0.548 176.629 176.117 -0.060 0.000 1.023 101 I CA -1.116 60.034 61.300 -0.250 0.000 1.083 101 I CB 1.552 39.310 38.000 -0.403 0.000 1.245 101 I HN 0.162 nan 8.210 nan 0.000 0.434 102 I N 5.297 125.843 120.570 -0.041 0.000 2.668 102 I HA 0.074 4.244 4.170 -0.001 0.000 0.285 102 I C 0.966 177.251 176.117 0.279 0.000 1.168 102 I CA 0.250 61.585 61.300 0.058 0.000 1.424 102 I CB 0.676 38.686 38.000 0.017 0.000 1.377 102 I HN 0.644 nan 8.210 nan 0.000 0.560 103 A N 5.034 127.975 122.820 0.202 0.000 2.350 103 A HA 0.185 4.504 4.320 -0.001 0.000 0.293 103 A C 0.085 177.713 177.584 0.073 0.000 1.231 103 A CA -0.215 51.874 52.037 0.087 0.000 0.883 103 A CB -0.066 18.815 19.000 -0.198 0.000 1.133 103 A HN 0.726 nan 8.150 nan 0.000 0.533 104 D N 3.369 123.846 120.400 0.128 0.000 3.068 104 D HA 0.252 4.891 4.640 -0.001 0.000 0.327 104 D C -2.384 173.969 176.300 0.089 0.000 1.361 104 D CA -1.658 52.402 54.000 0.099 0.000 0.877 104 D CB 0.565 41.439 40.800 0.123 0.000 1.088 104 D HN 0.321 nan 8.370 nan 0.000 0.489 105 P HA 0.012 nan 4.420 nan 0.000 0.269 105 P C 0.212 177.546 177.300 0.055 0.000 1.209 105 P CA 0.340 63.477 63.100 0.061 0.000 0.776 105 P CB 1.239 32.964 31.700 0.042 0.000 0.876 106 Q N 1.155 120.988 119.800 0.055 0.000 2.907 106 Q HA -0.201 4.138 4.340 -0.001 0.000 0.164 106 Q C 1.154 177.185 176.000 0.051 0.000 1.087 106 Q CA 1.759 57.589 55.803 0.045 0.000 1.124 106 Q CB -2.721 26.038 28.738 0.036 0.000 0.996 106 Q HN 0.959 nan 8.270 nan 0.000 1.040 107 G N 0.209 109.049 108.800 0.068 0.000 2.249 107 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.273 107 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.273 107 G C 0.690 175.627 174.900 0.061 0.000 1.036 107 G CA 1.492 46.638 45.100 0.077 0.000 0.824 107 G HN 0.435 nan 8.290 nan 0.000 0.504 108 T N -0.489 114.095 114.554 0.049 0.000 2.777 108 T HA -0.077 4.273 4.350 -0.001 0.000 0.266 108 T C 2.587 177.308 174.700 0.035 0.000 1.040 108 T CA 1.664 63.785 62.100 0.035 0.000 1.141 108 T CB -0.039 68.845 68.868 0.027 0.000 0.868 108 T HN 0.329 nan 8.240 nan 0.000 0.444 109 V N 1.679 121.619 119.914 0.044 0.000 2.323 109 V HA -0.049 4.070 4.120 -0.001 0.000 0.244 109 V C 2.952 179.078 176.094 0.053 0.000 1.041 109 V CA 1.394 63.719 62.300 0.041 0.000 1.025 109 V CB -1.305 30.550 31.823 0.053 0.000 0.656 109 V HN 0.499 nan 8.190 nan 0.000 0.451 110 A N 0.083 122.954 122.820 0.085 0.000 1.917 110 A HA -0.312 4.007 4.320 -0.001 0.000 0.219 110 A C 2.397 180.048 177.584 0.111 0.000 1.182 110 A CA 2.451 54.560 52.037 0.120 0.000 0.633 110 A CB -0.591 18.491 19.000 0.138 0.000 0.819 110 A HN 0.477 nan 8.150 nan 0.000 0.448 111 R N -1.185 119.362 120.500 0.078 0.000 2.066 111 R HA -0.139 4.200 4.340 -0.001 0.000 0.232 111 R C 2.458 178.780 176.300 0.037 0.000 1.131 111 R CA 1.609 57.745 56.100 0.059 0.000 0.955 111 R CB -0.232 30.092 30.300 0.040 0.000 0.851 111 R HN 0.460 nan 8.270 nan 0.000 0.432 112 R N 0.698 121.206 120.500 0.013 0.000 2.119 112 R HA -0.121 4.218 4.340 -0.001 0.000 0.246 112 R C 1.735 178.006 176.300 -0.049 0.000 1.146 112 R CA 1.623 57.708 56.100 -0.026 0.000 0.962 112 R CB -0.503 29.773 30.300 -0.042 0.000 0.863 112 R HN 0.278 nan 8.270 nan 0.000 0.442 113 L N -0.492 120.713 121.223 -0.029 0.000 2.599 113 L HA 0.212 4.551 4.340 -0.001 0.000 0.230 113 L C 1.003 177.995 176.870 0.204 0.000 1.141 113 L CA 0.426 55.264 54.840 -0.004 0.000 0.877 113 L CB -0.260 41.754 42.059 -0.075 0.000 1.009 113 L HN 0.619 nan 8.230 nan 0.000 0.447 114 G N 0.811 109.702 108.800 0.151 0.000 2.249 114 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.273 114 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.273 114 G C 0.563 175.649 174.900 0.310 0.000 1.036 114 G CA 0.171 45.371 45.100 0.166 0.000 0.824 114 G HN 0.395 nan 8.290 nan 0.000 0.504 115 L N -0.855 120.567 121.223 0.332 0.000 2.653 115 L HA 0.360 4.700 4.340 -0.001 0.000 0.231 115 L C 1.075 178.153 176.870 0.346 0.000 1.153 115 L CA -0.075 55.011 54.840 0.408 0.000 0.933 115 L CB 0.243 42.511 42.059 0.348 0.000 1.175 115 L HN 0.218 nan 8.230 nan 0.000 0.473 116 L N 0.340 121.726 121.223 0.272 0.000 2.270 116 L HA 0.278 4.617 4.340 -0.001 0.000 0.286 116 L C 0.357 177.348 176.870 0.201 0.000 1.059 116 L CA -0.077 54.886 54.840 0.204 0.000 0.839 116 L CB 0.305 42.432 42.059 0.112 0.000 1.221 116 L HN 0.173 nan 8.230 nan 0.000 0.431 117 H N 1.348 120.447 119.070 0.049 0.000 2.889 117 H HA 0.388 4.944 4.556 -0.001 0.000 0.279 117 H C 0.431 175.768 175.328 0.015 0.000 1.553 117 H CA -0.514 55.544 56.048 0.017 0.000 1.593 117 H CB 1.672 31.442 29.762 0.012 0.000 1.718 117 H HN 0.565 nan 8.280 nan 0.000 0.901 118 A N 0.084 122.975 122.820 0.118 0.000 2.275 118 A HA -0.028 4.291 4.320 -0.001 0.000 0.212 118 A C 1.173 178.792 177.584 0.059 0.000 1.201 118 A CA 0.372 52.441 52.037 0.054 0.000 0.843 118 A CB -0.372 18.640 19.000 0.019 0.000 0.873 118 A HN 0.748 nan 8.150 nan 0.000 0.492 119 E N -0.278 119.973 120.200 0.085 0.000 2.501 119 E HA 0.117 4.466 4.350 -0.001 0.000 0.200 119 E C 0.971 177.617 176.600 0.077 0.000 1.016 119 E CA 0.592 57.034 56.400 0.069 0.000 0.921 119 E CB 0.102 29.843 29.700 0.068 0.000 1.034 119 E HN 0.457 nan 8.360 nan 0.000 0.468 120 S N 0.281 116.031 115.700 0.085 0.000 3.049 120 S HA 0.575 5.044 4.470 -0.001 0.000 0.182 120 S C 1.882 176.506 174.600 0.040 0.000 0.725 120 S CA 0.469 58.721 58.200 0.087 0.000 0.811 120 S CB -0.052 63.226 63.200 0.129 0.000 0.801 120 S HN 0.564 nan 8.310 nan 0.000 0.627 121 A N 0.323 123.166 122.820 0.038 0.000 2.066 121 A HA -0.304 4.016 4.320 -0.001 0.000 0.231 121 A C 1.912 179.480 177.584 -0.027 0.000 0.465 121 A CA 2.766 54.806 52.037 0.006 0.000 1.110 121 A CB -2.749 16.247 19.000 -0.007 0.000 1.434 121 A HN 0.738 nan 8.150 nan 0.000 0.706 122 T N -1.220 113.283 114.554 -0.086 0.000 2.990 122 T HA 0.277 4.627 4.350 -0.001 0.000 0.237 122 T C 0.487 175.066 174.700 -0.203 0.000 1.009 122 T CA 0.972 62.932 62.100 -0.233 0.000 1.195 122 T CB -0.089 68.528 68.868 -0.419 0.000 0.885 122 T HN 0.688 nan 8.240 nan 0.000 0.424 123 H N 1.846 120.953 119.070 0.061 0.000 2.459 123 H HA 0.363 4.919 4.556 -0.001 0.000 0.332 123 H C -0.186 175.197 175.328 0.091 0.000 1.094 123 H CA -0.450 55.642 56.048 0.074 0.000 1.224 123 H CB 0.749 30.547 29.762 0.061 0.000 1.449 123 H HN 0.164 nan 8.280 nan 0.000 0.484 124 T N 3.230 117.924 114.554 0.233 0.000 2.866 124 T HA 0.042 4.392 4.350 -0.001 0.000 0.293 124 T C 1.041 175.836 174.700 0.159 0.000 1.005 124 T CA -0.348 61.866 62.100 0.191 0.000 1.162 124 T CB -0.044 68.937 68.868 0.189 0.000 0.968 124 T HN 0.263 nan 8.240 nan 0.000 0.530 125 V N 3.993 123.984 119.914 0.128 0.000 3.098 125 V HA -0.122 3.997 4.120 -0.001 0.000 0.298 125 V C 1.438 177.579 176.094 0.077 0.000 1.200 125 V CA -0.003 62.333 62.300 0.061 0.000 1.321 125 V CB -0.409 31.342 31.823 -0.120 0.000 0.947 125 V HN 0.904 nan 8.190 nan 0.000 0.513 126 R N 2.521 123.067 120.500 0.076 0.000 3.206 126 R HA 0.387 4.727 4.340 -0.001 0.000 0.209 126 R C 0.292 176.600 176.300 0.013 0.000 1.632 126 R CA 0.151 56.282 56.100 0.051 0.000 1.234 126 R CB -0.626 29.721 30.300 0.078 0.000 1.270 126 R HN 0.776 nan 8.270 nan 0.000 0.665 127 G N 1.080 109.864 108.800 -0.026 0.000 2.420 127 G HA2 0.467 4.426 3.960 -0.001 0.000 0.284 127 G HA3 0.467 4.426 3.960 -0.001 0.000 0.284 127 G C -0.859 173.904 174.900 -0.229 0.000 1.177 127 G CA -0.613 44.335 45.100 -0.254 0.000 0.841 127 G HN 0.297 nan 8.290 nan 0.000 0.527 128 V N 1.475 121.103 119.914 -0.478 0.000 2.623 128 V HA 0.467 4.586 4.120 -0.001 0.000 0.304 128 V C -1.223 174.608 176.094 -0.438 0.000 1.054 128 V CA -0.669 61.500 62.300 -0.218 0.000 0.882 128 V CB 1.448 33.224 31.823 -0.079 0.000 1.002 128 V HN 0.596 nan 8.190 nan 0.000 0.424 129 F N 4.553 124.477 119.950 -0.044 0.000 2.449 129 F HA 0.627 5.154 4.527 -0.001 0.000 0.342 129 F C 0.160 175.901 175.800 -0.098 0.000 1.127 129 F CA -0.714 57.271 58.000 -0.025 0.000 0.975 129 F CB 1.566 40.631 39.000 0.108 0.000 1.146 129 F HN 0.234 nan 8.300 nan 0.000 0.444 130 I N 4.714 125.316 120.570 0.053 0.000 2.312 130 I HA 0.420 4.590 4.170 -0.001 0.000 0.290 130 I C -0.892 175.179 176.117 -0.077 0.000 1.008 130 I CA -0.773 60.539 61.300 0.020 0.000 1.226 130 I CB 1.183 39.257 38.000 0.123 0.000 1.371 130 I HN 0.212 nan 8.210 nan 0.000 0.468 131 V N 5.294 125.003 119.914 -0.343 0.000 2.487 131 V HA 0.235 4.354 4.120 -0.001 0.000 0.298 131 V C -0.246 175.456 176.094 -0.654 0.000 1.028 131 V CA -0.801 61.141 62.300 -0.598 0.000 0.860 131 V CB 1.869 32.924 31.823 -1.280 0.000 0.991 131 V HN 0.768 nan 8.190 nan 0.000 0.427 132 D N 4.281 124.130 120.400 -0.918 0.000 2.433 132 D HA 0.374 5.014 4.640 -0.001 0.000 0.255 132 D C 1.166 176.882 176.300 -0.972 0.000 1.226 132 D CA -0.079 52.822 54.000 -1.833 0.000 1.015 132 D CB 1.263 40.871 40.800 -1.986 0.000 1.091 132 D HN 0.499 nan 8.370 nan 0.000 0.527 133 A N -0.420 121.856 122.820 -0.908 0.000 2.216 133 A HA -0.095 4.224 4.320 -0.001 0.000 0.214 133 A C 1.927 179.428 177.584 -0.138 0.000 1.160 133 A CA 0.746 52.634 52.037 -0.248 0.000 0.725 133 A CB -0.572 18.410 19.000 -0.030 0.000 0.784 133 A HN 0.522 nan 8.150 nan 0.000 0.472 134 R N -1.766 118.608 120.500 -0.209 0.000 2.312 134 R HA 0.231 4.571 4.340 -0.001 0.000 0.205 134 R C 1.204 177.468 176.300 -0.060 0.000 0.904 134 R CA 0.562 56.599 56.100 -0.104 0.000 1.052 134 R CB 0.165 30.402 30.300 -0.106 0.000 1.014 134 R HN 0.623 nan 8.270 nan 0.000 0.503 135 G N 0.757 109.510 108.800 -0.079 0.000 2.141 135 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.231 135 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.231 135 G C -0.049 174.860 174.900 0.014 0.000 0.984 135 G CA -0.180 44.940 45.100 0.033 0.000 0.660 135 G HN 0.109 nan 8.290 nan 0.000 0.525 136 V N 1.754 121.608 119.914 -0.100 0.000 2.481 136 V HA 0.511 4.630 4.120 -0.001 0.000 0.286 136 V C 1.111 177.142 176.094 -0.104 0.000 1.042 136 V CA -0.792 61.465 62.300 -0.072 0.000 0.928 136 V CB 1.647 33.414 31.823 -0.094 0.000 0.986 136 V HN 0.312 nan 8.190 nan 0.000 0.462 137 I N 5.994 126.565 120.570 0.003 0.000 2.533 137 I HA 0.211 4.380 4.170 -0.001 0.000 0.284 137 I C 1.191 177.314 176.117 0.009 0.000 1.109 137 I CA -0.001 61.325 61.300 0.044 0.000 1.412 137 I CB 0.506 38.608 38.000 0.170 0.000 1.396 137 I HN 0.620 nan 8.210 nan 0.000 0.543 138 R N 3.269 123.773 120.500 0.005 0.000 2.316 138 R HA 0.306 4.645 4.340 -0.001 0.000 0.201 138 R C -0.158 176.179 176.300 0.062 0.000 0.888 138 R CA 0.334 56.454 56.100 0.034 0.000 1.041 138 R CB 0.611 30.952 30.300 0.068 0.000 1.115 138 R HN 0.569 nan 8.270 nan 0.000 0.559 139 T N 0.674 115.261 114.554 0.056 0.000 2.957 139 T HA 0.521 4.870 4.350 -0.001 0.000 0.336 139 T C -1.034 173.647 174.700 -0.031 0.000 1.462 139 T CA -0.536 61.582 62.100 0.031 0.000 1.073 139 T CB 2.480 71.377 68.868 0.048 0.000 1.319 139 T HN -0.127 nan 8.240 nan 0.000 0.485 140 M N 2.801 122.348 119.600 -0.088 0.000 2.326 140 M HA 0.569 5.048 4.480 -0.001 0.000 0.292 140 M C -1.609 174.523 176.300 -0.281 0.000 1.081 140 M CA -0.591 54.522 55.300 -0.312 0.000 0.919 140 M CB 2.094 34.521 32.600 -0.288 0.000 1.634 140 M HN 0.320 nan 8.290 nan 0.000 0.451 141 L N 3.155 124.119 121.223 -0.432 0.000 2.362 141 L HA 0.569 4.908 4.340 -0.001 0.000 0.275 141 L C -1.596 175.036 176.870 -0.396 0.000 0.998 141 L CA -0.728 53.995 54.840 -0.195 0.000 0.820 141 L CB 1.507 43.602 42.059 0.060 0.000 1.270 141 L HN 0.600 nan 8.230 nan 0.000 0.415 142 Y N 2.082 122.396 120.300 0.023 0.000 2.555 142 Y HA 0.439 4.988 4.550 -0.001 0.000 0.326 142 Y C -0.625 175.279 175.900 0.007 0.000 0.984 142 Y CA -0.593 57.497 58.100 -0.017 0.000 1.298 142 Y CB 0.880 39.274 38.460 -0.110 0.000 1.094 142 Y HN 0.323 nan 8.280 nan 0.000 0.500 143 Y N 4.560 124.877 120.300 0.029 0.000 2.376 143 Y HA 0.449 4.998 4.550 -0.001 0.000 0.325 143 Y C -1.993 173.926 175.900 0.032 0.000 1.199 143 Y CA -2.699 55.417 58.100 0.027 0.000 1.206 143 Y CB 1.075 39.542 38.460 0.011 0.000 1.229 143 Y HN 0.368 nan 8.280 nan 0.000 0.480 144 P HA -0.012 nan 4.420 nan 0.000 0.274 144 P C 0.683 178.056 177.300 0.121 0.000 1.246 144 P CA -0.298 62.861 63.100 0.100 0.000 0.795 144 P CB 0.835 32.572 31.700 0.063 0.000 1.006 145 M N 1.190 120.847 119.600 0.095 0.000 2.296 145 M HA -0.106 4.373 4.480 -0.001 0.000 0.265 145 M C 1.365 177.713 176.300 0.080 0.000 1.064 145 M CA 1.788 57.143 55.300 0.092 0.000 1.109 145 M CB -1.019 31.633 32.600 0.086 0.000 1.396 145 M HN 0.390 nan 8.290 nan 0.000 0.430 146 E N -0.218 120.025 120.200 0.072 0.000 2.494 146 E HA 0.012 4.362 4.350 -0.001 0.000 0.193 146 E C 0.176 176.818 176.600 0.070 0.000 1.074 146 E CA 0.109 56.545 56.400 0.059 0.000 0.867 146 E CB -0.234 29.493 29.700 0.044 0.000 0.924 146 E HN 0.423 nan 8.360 nan 0.000 0.502 147 L N 1.285 122.571 121.223 0.104 0.000 2.441 147 L HA 0.505 4.845 4.340 -0.001 0.000 0.270 147 L C -0.099 176.861 176.870 0.149 0.000 0.973 147 L CA -0.594 54.324 54.840 0.131 0.000 0.842 147 L CB 1.770 43.935 42.059 0.176 0.000 1.239 147 L HN 0.067 nan 8.230 nan 0.000 0.406 148 G N 3.955 112.803 108.800 0.080 0.000 2.527 148 G HA2 0.333 4.293 3.960 -0.001 0.000 0.248 148 G HA3 0.333 4.293 3.960 -0.001 0.000 0.248 148 G C -0.022 174.814 174.900 -0.106 0.000 1.231 148 G CA -0.445 44.660 45.100 0.008 0.000 0.838 148 G HN 0.680 nan 8.290 nan 0.000 0.570 149 R N -0.707 119.608 120.500 -0.309 0.000 2.707 149 R HA 0.268 4.608 4.340 -0.001 0.000 0.270 149 R C -0.374 175.709 176.300 -0.362 0.000 1.083 149 R CA -0.605 55.112 56.100 -0.638 0.000 1.182 149 R CB 0.608 30.492 30.300 -0.693 0.000 1.084 149 R HN 0.326 nan 8.270 nan 0.000 0.528 150 L N 2.507 123.537 121.223 -0.322 0.000 2.297 150 L HA 0.144 4.483 4.340 -0.001 0.000 0.277 150 L C 0.519 177.247 176.870 -0.237 0.000 1.040 150 L CA 0.021 54.751 54.840 -0.182 0.000 0.867 150 L CB 1.421 43.448 42.059 -0.053 0.000 1.244 150 L HN 0.529 nan 8.230 nan 0.000 0.433 151 V N 3.006 122.722 119.914 -0.331 0.000 2.392 151 V HA -0.220 3.899 4.120 -0.001 0.000 0.249 151 V C 1.693 177.633 176.094 -0.256 0.000 1.059 151 V CA 1.833 63.881 62.300 -0.420 0.000 1.051 151 V CB -0.614 30.807 31.823 -0.670 0.000 0.658 151 V HN 0.752 nan 8.190 nan 0.000 0.455 152 D N -0.078 120.196 120.400 -0.211 0.000 2.190 152 D HA -0.218 4.421 4.640 -0.001 0.000 0.200 152 D C 2.178 178.382 176.300 -0.161 0.000 0.992 152 D CA 1.646 55.529 54.000 -0.194 0.000 0.854 152 D CB -0.057 40.696 40.800 -0.079 0.000 0.936 152 D HN 0.562 nan 8.370 nan 0.000 0.462 153 E N 0.836 120.979 120.200 -0.094 0.000 2.150 153 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 153 E C 2.134 178.704 176.600 -0.049 0.000 0.985 153 E CA 0.547 56.924 56.400 -0.037 0.000 0.814 153 E CB -0.320 29.382 29.700 0.004 0.000 0.752 153 E HN 0.304 nan 8.360 nan 0.000 0.466 154 I N 0.191 120.722 120.570 -0.065 0.000 2.226 154 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 154 I C 2.258 178.330 176.117 -0.075 0.000 1.100 154 I CA 0.842 62.146 61.300 0.006 0.000 1.374 154 I CB -0.291 37.782 38.000 0.122 0.000 1.057 154 I HN 0.157 nan 8.210 nan 0.000 0.413 155 L N 0.233 121.265 121.223 -0.319 0.000 1.989 155 L HA -0.250 4.090 4.340 -0.001 0.000 0.211 155 L C 2.818 179.402 176.870 -0.476 0.000 1.071 155 L CA 1.488 55.892 54.840 -0.727 0.000 0.749 155 L CB -0.682 40.498 42.059 -1.464 0.000 0.890 155 L HN 0.220 nan 8.230 nan 0.000 0.431 156 R N 0.632 121.005 120.500 -0.212 0.000 2.096 156 R HA -0.212 4.128 4.340 -0.001 0.000 0.240 156 R C 2.330 178.680 176.300 0.082 0.000 1.139 156 R CA 1.805 57.980 56.100 0.126 0.000 0.952 156 R CB -0.361 30.040 30.300 0.168 0.000 0.854 156 R HN 0.292 nan 8.270 nan 0.000 0.436 157 I N 0.175 120.757 120.570 0.019 0.000 2.118 157 I HA -0.327 3.843 4.170 -0.001 0.000 0.241 157 I C 2.330 178.424 176.117 -0.038 0.000 1.070 157 I CA 1.458 62.769 61.300 0.018 0.000 1.327 157 I CB -0.280 37.740 38.000 0.034 0.000 1.034 157 I HN 0.069 nan 8.210 nan 0.000 0.405 158 V N 0.846 120.691 119.914 -0.116 0.000 2.295 158 V HA -0.295 3.824 4.120 -0.001 0.000 0.246 158 V C 2.489 178.388 176.094 -0.325 0.000 1.049 158 V CA 2.177 64.285 62.300 -0.320 0.000 1.024 158 V CB -0.736 30.849 31.823 -0.396 0.000 0.648 158 V HN 0.388 nan 8.190 nan 0.000 0.447 159 K N 1.275 121.580 120.400 -0.158 0.000 2.032 159 K HA -0.136 4.183 4.320 -0.001 0.000 0.209 159 K C 2.048 178.616 176.600 -0.053 0.000 1.048 159 K CA 1.935 58.193 56.287 -0.049 0.000 0.927 159 K CB -0.700 31.920 32.500 0.200 0.000 0.712 159 K HN 0.369 nan 8.250 nan 0.000 0.441 160 A N 0.361 123.166 122.820 -0.025 0.000 1.898 160 A HA -0.075 4.244 4.320 -0.001 0.000 0.216 160 A C 2.087 179.561 177.584 -0.183 0.000 1.181 160 A CA 1.383 53.313 52.037 -0.178 0.000 0.620 160 A CB -0.680 18.261 19.000 -0.098 0.000 0.819 160 A HN 0.321 nan 8.150 nan 0.000 0.442 161 L N -0.036 121.132 121.223 -0.093 0.000 2.046 161 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 161 L C 2.326 179.203 176.870 0.012 0.000 1.077 161 L CA 1.993 56.830 54.840 -0.005 0.000 0.747 161 L CB -0.591 41.540 42.059 0.119 0.000 0.896 161 L HN 0.359 nan 8.230 nan 0.000 0.432 162 K N -1.047 119.299 120.400 -0.090 0.000 2.057 162 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 162 K C 2.100 178.680 176.600 -0.033 0.000 1.049 162 K CA 1.090 57.352 56.287 -0.042 0.000 0.931 162 K CB -0.268 32.118 32.500 -0.189 0.000 0.714 162 K HN 0.263 nan 8.250 nan 0.000 0.440 163 L N 0.213 121.379 121.223 -0.094 0.000 2.083 163 L HA -0.161 4.178 4.340 -0.001 0.000 0.209 163 L C 2.448 179.247 176.870 -0.119 0.000 1.083 163 L CA 1.373 56.144 54.840 -0.115 0.000 0.752 163 L CB -0.650 41.276 42.059 -0.220 0.000 0.899 163 L HN 0.385 nan 8.230 nan 0.000 0.433 164 G N -0.776 107.945 108.800 -0.132 0.000 2.394 164 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.215 164 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.215 164 G C 1.090 175.972 174.900 -0.029 0.000 1.165 164 G CA 0.602 45.641 45.100 -0.103 0.000 0.784 164 G HN 0.285 nan 8.290 nan 0.000 0.535 165 D N 0.986 121.396 120.400 0.016 0.000 2.084 165 D HA -0.138 4.502 4.640 -0.001 0.000 0.194 165 D C 2.979 179.302 176.300 0.038 0.000 0.990 165 D CA 1.837 55.867 54.000 0.050 0.000 0.826 165 D CB -0.532 40.336 40.800 0.113 0.000 0.971 165 D HN 0.441 nan 8.370 nan 0.000 0.453 166 S N -0.188 115.532 115.700 0.035 0.000 2.406 166 S HA -0.070 4.400 4.470 -0.001 0.000 0.228 166 S C 1.690 176.303 174.600 0.021 0.000 1.020 166 S CA 0.409 58.628 58.200 0.032 0.000 0.965 166 S CB -0.117 63.104 63.200 0.034 0.000 0.798 166 S HN 0.041 nan 8.310 nan 0.000 0.488 167 L N 1.530 122.756 121.223 0.005 0.000 2.558 167 L HA 0.386 4.726 4.340 -0.001 0.000 0.225 167 L C 1.295 178.172 176.870 0.013 0.000 1.128 167 L CA 0.641 55.487 54.840 0.010 0.000 0.868 167 L CB -1.104 40.952 42.059 -0.004 0.000 1.006 167 L HN 0.472 nan 8.230 nan 0.000 0.454 168 K N 1.241 121.646 120.400 0.008 0.000 3.181 168 K HA -0.196 4.123 4.320 -0.001 0.000 0.269 168 K C -0.855 175.741 176.600 -0.007 0.000 1.097 168 K CA 0.383 56.676 56.287 0.009 0.000 0.783 168 K CB -0.763 31.752 32.500 0.026 0.000 1.267 168 K HN 0.190 nan 8.250 nan 0.000 0.484 169 R N -0.427 120.055 120.500 -0.030 0.000 2.725 169 R HA 0.619 4.959 4.340 -0.001 0.000 0.277 169 R C -0.498 175.757 176.300 -0.075 0.000 0.987 169 R CA -0.107 55.962 56.100 -0.053 0.000 0.901 169 R CB 1.978 32.237 30.300 -0.068 0.000 1.207 169 R HN 0.322 nan 8.270 nan 0.000 0.463 170 A N 1.597 124.373 122.820 -0.073 0.000 2.304 170 A HA 0.606 4.925 4.320 -0.001 0.000 0.301 170 A C -0.385 177.121 177.584 -0.131 0.000 1.132 170 A CA -0.529 51.456 52.037 -0.087 0.000 0.819 170 A CB 0.981 19.942 19.000 -0.064 0.000 1.094 170 A HN 0.328 nan 8.150 nan 0.000 0.492 171 V N 4.172 123.995 119.914 -0.152 0.000 2.398 171 V HA 0.386 4.505 4.120 -0.001 0.000 0.286 171 V C -1.843 174.206 176.094 -0.076 0.000 1.026 171 V CA -1.189 60.982 62.300 -0.214 0.000 0.868 171 V CB 1.204 32.851 31.823 -0.294 0.000 0.982 171 V HN 0.925 nan 8.190 nan 0.000 0.443 172 P HA 0.247 nan 4.420 nan 0.000 0.272 172 P C -0.284 177.067 177.300 0.085 0.000 1.230 172 P CA -0.269 62.853 63.100 0.036 0.000 0.788 172 P CB 0.712 32.454 31.700 0.071 0.000 0.949 173 A N 1.886 124.733 122.820 0.045 0.000 2.584 173 A HA 0.010 4.329 4.320 -0.001 0.000 0.239 173 A C 0.817 178.450 177.584 0.082 0.000 1.043 173 A CA 0.708 52.777 52.037 0.054 0.000 0.756 173 A CB -0.915 18.101 19.000 0.026 0.000 0.963 173 A HN 0.746 nan 8.150 nan 0.000 0.511 174 D N -0.566 119.890 120.400 0.092 0.000 3.077 174 D HA -0.172 4.468 4.640 -0.001 0.000 0.212 174 D C -0.209 176.140 176.300 0.082 0.000 1.125 174 D CA 1.400 55.440 54.000 0.068 0.000 0.970 174 D CB -1.837 38.975 40.800 0.020 0.000 1.110 174 D HN 0.831 nan 8.370 nan 0.000 0.419 175 W N 3.130 124.419 121.300 -0.018 0.000 2.314 175 W HA 0.153 4.812 4.660 -0.001 0.000 0.339 175 W C -1.476 175.035 176.519 -0.013 0.000 1.293 175 W CA -0.511 56.823 57.345 -0.019 0.000 1.288 175 W CB 0.562 30.014 29.460 -0.014 0.000 1.186 175 W HN -0.089 nan 8.180 nan 0.000 0.566 176 P HA 0.050 nan 4.420 nan 0.000 0.254 176 P C -0.462 176.471 177.300 -0.612 0.000 1.494 176 P CA 0.497 62.728 63.100 -1.448 0.000 0.961 176 P CB 0.275 31.006 31.700 -1.615 0.000 1.493 177 N N 0.602 119.106 118.700 -0.325 0.000 2.458 177 N HA 0.038 4.778 4.740 -0.001 0.000 0.274 177 N C 0.130 175.580 175.510 -0.101 0.000 1.242 177 N CA -0.170 52.770 53.050 -0.183 0.000 0.904 177 N CB -0.217 38.185 38.487 -0.141 0.000 1.206 177 N HN 0.217 nan 8.380 nan 0.000 0.510 178 N N 1.322 119.978 118.700 -0.073 0.000 2.412 178 N HA -0.050 4.689 4.740 -0.001 0.000 0.254 178 N C 0.514 175.989 175.510 -0.057 0.000 1.232 178 N CA 0.461 53.493 53.050 -0.030 0.000 0.880 178 N CB 1.034 39.528 38.487 0.011 0.000 1.076 178 N HN 0.214 nan 8.380 nan 0.000 0.458 179 E N 2.870 123.043 120.200 -0.045 0.000 2.418 179 E HA -0.065 4.284 4.350 -0.001 0.000 0.197 179 E C 1.235 177.792 176.600 -0.072 0.000 1.026 179 E CA 0.723 57.092 56.400 -0.051 0.000 0.862 179 E CB 0.303 29.982 29.700 -0.034 0.000 0.799 179 E HN 0.669 nan 8.360 nan 0.000 0.518 180 I N 0.329 120.843 120.570 -0.094 0.000 2.512 180 I HA -0.038 4.131 4.170 -0.001 0.000 0.247 180 I C 2.058 178.003 176.117 -0.286 0.000 1.094 180 I CA 0.801 62.000 61.300 -0.168 0.000 1.427 180 I CB 0.153 38.067 38.000 -0.143 0.000 1.149 180 I HN 0.091 nan 8.210 nan 0.000 0.438 181 I N -2.335 118.041 120.570 -0.323 0.000 4.102 181 I HA 0.566 4.735 4.170 -0.001 0.000 0.325 181 I C 1.140 177.153 176.117 -0.172 0.000 1.471 181 I CA -0.064 60.955 61.300 -0.468 0.000 1.133 181 I CB 0.244 37.560 38.000 -1.139 0.000 1.184 181 I HN 0.245 nan 8.210 nan 0.000 0.451 182 G N 3.825 112.561 108.800 -0.107 0.000 2.634 182 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.318 182 G HA3 -0.400 3.559 3.960 -0.001 0.000 0.318 182 G C 0.715 175.570 174.900 -0.075 0.000 1.207 182 G CA 0.973 46.025 45.100 -0.080 0.000 0.987 182 G HN 0.758 nan 8.290 nan 0.000 0.547 183 E N 1.627 121.803 120.200 -0.038 0.000 2.474 183 E HA 0.400 4.750 4.350 -0.001 0.000 0.195 183 E C 1.303 178.137 176.600 0.391 0.000 1.039 183 E CA 0.271 56.659 56.400 -0.020 0.000 0.881 183 E CB 0.042 29.687 29.700 -0.093 0.000 0.970 183 E HN 0.872 nan 8.360 nan 0.000 0.486 184 G N 1.575 110.547 108.800 0.287 0.000 2.554 184 G HA2 0.329 4.289 3.960 -0.001 0.000 0.238 184 G HA3 0.329 4.289 3.960 -0.001 0.000 0.238 184 G C -0.394 174.717 174.900 0.352 0.000 1.259 184 G CA -0.350 44.982 45.100 0.386 0.000 0.843 184 G HN 0.113 nan 8.290 nan 0.000 0.582 185 L N 0.765 122.174 121.223 0.309 0.000 2.342 185 L HA 0.468 4.807 4.340 -0.001 0.000 0.271 185 L C -0.028 176.942 176.870 0.167 0.000 1.008 185 L CA -0.865 54.048 54.840 0.122 0.000 0.818 185 L CB 2.140 44.203 42.059 0.008 0.000 1.296 185 L HN 0.340 nan 8.230 nan 0.000 0.427 186 I N 2.126 122.736 120.570 0.067 0.000 2.396 186 I HA 0.198 4.367 4.170 -0.001 0.000 0.292 186 I C -0.147 175.965 176.117 -0.007 0.000 0.999 186 I CA -0.654 60.690 61.300 0.075 0.000 1.310 186 I CB 1.769 39.764 38.000 -0.008 0.000 1.404 186 I HN 0.196 nan 8.210 nan 0.000 0.496 187 V N 8.090 127.972 119.914 -0.054 0.000 2.461 187 V HA 0.180 4.299 4.120 -0.001 0.000 0.275 187 V C -2.051 174.009 176.094 -0.057 0.000 1.047 187 V CA -1.661 60.550 62.300 -0.149 0.000 0.955 187 V CB 0.561 32.127 31.823 -0.428 0.000 0.988 187 V HN 0.605 nan 8.190 nan 0.000 0.471 188 P HA 0.074 nan 4.420 nan 0.000 0.261 188 P C -2.380 174.951 177.300 0.051 0.000 1.173 188 P CA -0.469 62.637 63.100 0.010 0.000 0.760 188 P CB -0.182 31.528 31.700 0.016 0.000 0.783 189 P HA 0.232 nan 4.420 nan 0.000 0.274 189 P C -2.540 174.891 177.300 0.218 0.000 1.231 189 P CA -1.709 61.501 63.100 0.182 0.000 0.790 189 P CB -0.641 31.189 31.700 0.216 0.000 0.951 190 P HA 0.070 nan 4.420 nan 0.000 0.268 190 P C 0.729 178.178 177.300 0.248 0.000 1.205 190 P CA 0.282 63.533 63.100 0.253 0.000 0.771 190 P CB -0.001 31.873 31.700 0.289 0.000 0.858 191 T N -2.783 111.854 114.554 0.139 0.000 3.085 191 T HA 0.211 4.561 4.350 -0.001 0.000 0.264 191 T C 0.451 175.178 174.700 0.045 0.000 1.019 191 T CA -0.055 62.108 62.100 0.105 0.000 0.910 191 T CB -0.496 68.418 68.868 0.076 0.000 1.059 191 T HN 0.538 nan 8.240 nan 0.000 0.542 192 T N -1.812 112.749 114.554 0.011 0.000 2.896 192 T HA 0.544 4.893 4.350 -0.001 0.000 0.297 192 T C 0.446 175.078 174.700 -0.114 0.000 1.108 192 T CA -0.689 61.387 62.100 -0.041 0.000 1.004 192 T CB 2.430 71.285 68.868 -0.021 0.000 1.159 192 T HN -0.090 nan 8.240 nan 0.000 0.499 193 E N 0.177 120.292 120.200 -0.140 0.000 2.110 193 E HA -0.105 4.245 4.350 -0.001 0.000 0.193 193 E C 1.207 177.716 176.600 -0.152 0.000 0.988 193 E CA 1.394 57.671 56.400 -0.204 0.000 0.804 193 E CB 0.054 29.660 29.700 -0.156 0.000 0.745 193 E HN 0.627 nan 8.360 nan 0.000 0.458 194 D N 0.001 120.350 120.400 -0.085 0.000 2.123 194 D HA -0.142 4.498 4.640 -0.001 0.000 0.200 194 D C 1.806 178.087 176.300 -0.032 0.000 0.976 194 D CA 0.716 54.685 54.000 -0.051 0.000 0.831 194 D CB -0.176 40.607 40.800 -0.029 0.000 0.974 194 D HN 0.187 nan 8.370 nan 0.000 0.469 195 Q N 0.233 120.022 119.800 -0.018 0.000 2.077 195 Q HA -0.184 4.155 4.340 -0.001 0.000 0.206 195 Q C 2.112 178.134 176.000 0.037 0.000 0.989 195 Q CA 1.640 57.457 55.803 0.023 0.000 0.853 195 Q CB -0.075 28.690 28.738 0.045 0.000 0.907 195 Q HN 0.215 nan 8.270 nan 0.000 0.418 196 A N 1.015 123.817 122.820 -0.030 0.000 1.877 196 A HA -0.250 4.069 4.320 -0.001 0.000 0.216 196 A C 2.004 179.587 177.584 -0.001 0.000 1.186 196 A CA 1.769 53.785 52.037 -0.035 0.000 0.620 196 A CB -0.649 18.043 19.000 -0.513 0.000 0.822 196 A HN 0.361 nan 8.150 nan 0.000 0.443 197 R N -0.334 120.126 120.500 -0.068 0.000 2.081 197 R HA -0.087 4.252 4.340 -0.001 0.000 0.235 197 R C 2.247 178.558 176.300 0.018 0.000 1.131 197 R CA 1.643 57.727 56.100 -0.028 0.000 0.960 197 R CB -0.477 29.792 30.300 -0.051 0.000 0.856 197 R HN 0.407 nan 8.270 nan 0.000 0.436 198 A N 0.868 123.701 122.820 0.022 0.000 1.902 198 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 198 A C 2.203 179.825 177.584 0.065 0.000 1.181 198 A CA 1.625 53.684 52.037 0.036 0.000 0.623 198 A CB -0.550 18.470 19.000 0.033 0.000 0.818 198 A HN 0.383 nan 8.150 nan 0.000 0.443 199 R N -1.118 119.446 120.500 0.107 0.000 2.081 199 R HA -0.097 4.243 4.340 -0.001 0.000 0.235 199 R C 2.157 178.542 176.300 0.142 0.000 1.131 199 R CA 1.919 58.117 56.100 0.163 0.000 0.960 199 R CB -0.345 30.094 30.300 0.232 0.000 0.856 199 R HN 0.421 nan 8.270 nan 0.000 0.436 200 M N 0.391 120.072 119.600 0.134 0.000 2.067 200 M HA -0.129 4.350 4.480 -0.001 0.000 0.260 200 M C 1.934 178.268 176.300 0.057 0.000 1.069 200 M CA 1.785 57.152 55.300 0.110 0.000 1.117 200 M CB -0.925 31.755 32.600 0.132 0.000 1.334 200 M HN 0.221 nan 8.290 nan 0.000 0.407 201 E N 0.368 120.592 120.200 0.041 0.000 2.160 201 E HA -0.156 4.194 4.350 -0.001 0.000 0.195 201 E C 1.920 178.519 176.600 -0.002 0.000 0.991 201 E CA 1.633 58.043 56.400 0.016 0.000 0.810 201 E CB -0.193 29.514 29.700 0.011 0.000 0.742 201 E HN 0.584 nan 8.360 nan 0.000 0.466 202 S N 0.204 115.903 115.700 -0.002 0.000 2.440 202 S HA -0.105 4.364 4.470 -0.001 0.000 0.238 202 S C 1.943 176.500 174.600 -0.071 0.000 1.010 202 S CA 0.691 58.867 58.200 -0.041 0.000 0.972 202 S CB -0.738 62.429 63.200 -0.056 0.000 0.774 202 S HN 0.386 nan 8.310 nan 0.000 0.501 203 G N 2.276 111.047 108.800 -0.047 0.000 2.429 203 G HA2 -0.412 3.548 3.960 -0.001 0.000 0.314 203 G HA3 -0.412 3.548 3.960 -0.001 0.000 0.314 203 G C 0.706 175.522 174.900 -0.141 0.000 0.957 203 G CA 0.993 46.053 45.100 -0.068 0.000 0.806 203 G HN 0.957 nan 8.290 nan 0.000 0.511 204 Q N -1.775 117.880 119.800 -0.242 0.000 2.515 204 Q HA 0.257 4.596 4.340 -0.001 0.000 0.212 204 Q C 0.321 175.972 176.000 -0.580 0.000 0.970 204 Q CA 0.521 56.063 55.803 -0.434 0.000 0.941 204 Q CB 0.035 28.430 28.738 -0.573 0.000 0.998 204 Q HN 0.638 nan 8.270 nan 0.000 0.518 205 Y N -0.036 120.192 120.300 -0.120 0.000 2.524 205 Y HA 0.455 5.004 4.550 -0.001 0.000 0.347 205 Y C -0.072 175.636 175.900 -0.321 0.000 1.005 205 Y CA -1.705 56.273 58.100 -0.203 0.000 1.025 205 Y CB 1.440 39.814 38.460 -0.144 0.000 1.275 205 Y HN -0.156 nan 8.280 nan 0.000 0.460 206 R N 1.437 121.696 120.500 -0.402 0.000 2.734 206 R HA 0.434 4.773 4.340 -0.001 0.000 0.266 206 R C -0.411 175.469 176.300 -0.701 0.000 1.044 206 R CA 0.087 55.735 56.100 -0.752 0.000 1.128 206 R CB 0.670 30.104 30.300 -1.444 0.000 1.010 206 R HN 0.758 nan 8.270 nan 0.000 0.461 207 S N 0.967 116.403 115.700 -0.442 0.000 2.543 207 S HA 0.240 4.709 4.470 -0.001 0.000 0.274 207 S C -0.343 174.200 174.600 -0.095 0.000 1.149 207 S CA -0.962 57.155 58.200 -0.138 0.000 0.866 207 S CB 1.273 64.435 63.200 -0.063 0.000 1.111 207 S HN 0.341 nan 8.310 nan 0.000 0.457 208 L N 1.234 122.335 121.223 -0.203 0.000 2.609 208 L HA 0.576 4.915 4.340 -0.001 0.000 0.230 208 L C 0.202 176.887 176.870 -0.309 0.000 1.087 208 L CA 0.976 55.634 54.840 -0.304 0.000 0.874 208 L CB -0.634 41.083 42.059 -0.571 0.000 1.114 208 L HN 0.915 nan 8.230 nan 0.000 0.488 209 D N -2.409 117.759 120.400 -0.386 0.000 2.755 209 D HA 0.057 4.696 4.640 -0.001 0.000 0.277 209 D C 0.543 176.626 176.300 -0.361 0.000 1.261 209 D CA -0.459 53.279 54.000 -0.437 0.000 0.759 209 D CB 0.502 40.782 40.800 -0.866 0.000 1.279 209 D HN 0.001 nan 8.370 nan 0.000 0.420 210 W N 1.240 122.528 121.300 -0.021 0.000 2.387 210 W HA -0.064 4.596 4.660 0.001 0.000 0.272 210 W C 1.109 177.714 176.519 0.142 0.000 1.224 210 W CA 0.612 58.008 57.345 0.086 0.000 1.210 210 W CB -0.816 28.735 29.460 0.151 0.000 1.125 210 W HN 0.527 nan 8.180 nan 0.000 0.572 211 W N -1.518 119.472 121.300 -0.516 0.000 3.211 211 W HA 0.331 4.991 4.660 0.000 0.000 0.292 211 W C -0.204 176.264 176.519 -0.085 0.000 1.268 211 W CA -0.863 56.234 57.345 -0.414 0.000 1.702 211 W CB -1.471 27.427 29.460 -0.937 0.000 1.092 211 W HN -0.162 nan 8.180 nan 0.000 0.643 212 F N 2.512 122.070 119.950 -0.653 0.000 2.451 212 F HA 0.479 5.005 4.527 -0.001 0.000 0.367 212 F C -0.947 174.775 175.800 -0.131 0.000 1.100 212 F CA -0.402 57.318 58.000 -0.466 0.000 1.171 212 F CB 0.357 38.782 39.000 -0.958 0.000 1.405 212 F HN -0.337 nan 8.300 nan 0.000 0.482 213 C N 3.392 122.881 119.300 0.314 0.000 2.507 213 C HA 0.700 5.159 4.460 -0.001 0.000 0.319 213 C C -0.965 174.181 174.990 0.261 0.000 1.208 213 C CA -0.706 58.423 59.018 0.186 0.000 1.619 213 C CB 0.756 28.480 27.740 -0.025 0.000 2.230 213 C HN 0.969 nan 8.230 nan 0.000 0.492 214 W N 2.731 124.013 121.300 -0.029 0.000 3.074 214 W HA 0.758 5.417 4.660 -0.002 0.000 0.332 214 W C -1.471 175.081 176.519 0.055 0.000 1.253 214 W CA -0.543 56.797 57.345 -0.009 0.000 1.180 214 W CB 0.695 30.206 29.460 0.086 0.000 1.445 214 W HN 0.675 nan 8.180 nan 0.000 0.573 215 D N -0.443 120.049 120.400 0.153 0.000 2.895 215 D HA 0.488 5.127 4.640 -0.001 0.000 0.320 215 D C -0.779 175.682 176.300 0.267 0.000 1.249 215 D CA -0.346 53.706 54.000 0.086 0.000 0.997 215 D CB 1.122 42.018 40.800 0.160 0.000 1.430 215 D HN 0.525 nan 8.370 nan 0.000 0.558 216 T N -2.498 112.169 114.554 0.188 0.000 3.466 216 T HA 0.432 4.781 4.350 -0.001 0.000 0.297 216 T C -1.972 172.820 174.700 0.153 0.000 1.640 216 T CA -0.878 61.347 62.100 0.208 0.000 1.631 216 T CB 0.694 69.674 68.868 0.188 0.000 0.928 216 T HN 0.281 nan 8.240 nan 0.000 0.688 217 P HA 0.334 nan 4.420 nan 0.000 0.251 217 P C 0.546 177.907 177.300 0.101 0.000 1.223 217 P CA -0.163 63.000 63.100 0.105 0.000 0.796 217 P CB 0.014 31.769 31.700 0.092 0.000 1.068 218 A N 1.306 124.209 122.820 0.139 0.000 2.450 218 A HA 0.380 4.700 4.320 -0.001 0.000 0.255 218 A C 0.810 178.468 177.584 0.123 0.000 1.096 218 A CA -0.170 51.959 52.037 0.152 0.000 0.778 218 A CB -0.134 19.048 19.000 0.304 0.000 1.031 218 A HN 0.320 nan 8.150 nan 0.000 0.494 219 S N 2.651 118.405 115.700 0.089 0.000 2.560 219 S HA 0.086 4.555 4.470 -0.001 0.000 0.284 219 S C 1.251 175.883 174.600 0.054 0.000 1.327 219 S CA 0.032 58.268 58.200 0.059 0.000 1.055 219 S CB 0.593 63.816 63.200 0.040 0.000 0.868 219 S HN 0.823 nan 8.310 nan 0.000 0.506 220 R N 1.346 121.865 120.500 0.031 0.000 2.178 220 R HA -0.231 4.109 4.340 -0.001 0.000 0.257 220 R C 1.008 177.300 176.300 -0.013 0.000 1.163 220 R CA 2.452 58.554 56.100 0.005 0.000 0.981 220 R CB -0.583 29.713 30.300 -0.005 0.000 0.878 220 R HN 0.802 nan 8.270 nan 0.000 0.454 221 D N 0.208 120.605 120.400 -0.006 0.000 2.097 221 D HA -0.148 4.492 4.640 -0.001 0.000 0.195 221 D C 1.527 177.813 176.300 -0.023 0.000 0.989 221 D CA 1.231 55.218 54.000 -0.022 0.000 0.827 221 D CB -0.470 40.322 40.800 -0.013 0.000 0.966 221 D HN 0.294 nan 8.370 nan 0.000 0.456 222 D N 0.542 120.956 120.400 0.024 0.000 2.104 222 D HA -0.116 4.523 4.640 -0.001 0.000 0.194 222 D C 2.342 178.692 176.300 0.083 0.000 0.994 222 D CA 0.582 54.627 54.000 0.075 0.000 0.830 222 D CB -0.315 40.573 40.800 0.147 0.000 0.959 222 D HN 0.071 nan 8.370 nan 0.000 0.452 223 V N 1.509 121.455 119.914 0.052 0.000 2.295 223 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 223 V C 2.320 178.279 176.094 -0.224 0.000 1.049 223 V CA 1.746 63.977 62.300 -0.115 0.000 1.024 223 V CB -0.420 31.338 31.823 -0.108 0.000 0.648 223 V HN 0.215 nan 8.190 nan 0.000 0.447 224 E N -0.327 119.777 120.200 -0.161 0.000 2.158 224 E HA -0.229 4.120 4.350 -0.001 0.000 0.191 224 E C 2.168 178.621 176.600 -0.246 0.000 0.982 224 E CA 1.065 57.354 56.400 -0.184 0.000 0.823 224 E CB -0.034 29.590 29.700 -0.127 0.000 0.766 224 E HN 0.743 nan 8.360 nan 0.000 0.468 225 E N 1.544 121.595 120.200 -0.248 0.000 2.038 225 E HA -0.215 4.134 4.350 -0.001 0.000 0.195 225 E C 2.032 178.169 176.600 -0.771 0.000 1.000 225 E CA 1.448 57.606 56.400 -0.403 0.000 0.803 225 E CB -0.129 29.418 29.700 -0.254 0.000 0.750 225 E HN 0.189 nan 8.360 nan 0.000 0.448 226 A N 1.021 123.547 122.820 -0.490 0.000 1.908 226 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 226 A C 2.297 179.665 177.584 -0.360 0.000 1.181 226 A CA 1.763 53.573 52.037 -0.378 0.000 0.627 226 A CB -0.660 18.352 19.000 0.019 0.000 0.818 226 A HN 0.293 nan 8.150 nan 0.000 0.445 227 R N -0.941 119.346 120.500 -0.355 0.000 2.092 227 R HA -0.120 4.220 4.340 -0.001 0.000 0.231 227 R C 2.445 178.613 176.300 -0.221 0.000 1.119 227 R CA 1.135 57.077 56.100 -0.262 0.000 0.970 227 R CB -0.247 29.900 30.300 -0.254 0.000 0.864 227 R HN 0.389 nan 8.270 nan 0.000 0.440 228 R N 0.421 120.742 120.500 -0.298 0.000 2.117 228 R HA -0.203 4.136 4.340 -0.001 0.000 0.243 228 R C 1.743 177.972 176.300 -0.119 0.000 1.143 228 R CA 1.888 57.852 56.100 -0.227 0.000 0.968 228 R CB -0.813 29.321 30.300 -0.278 0.000 0.863 228 R HN 0.467 nan 8.270 nan 0.000 0.444 229 Y N 0.401 120.646 120.300 -0.092 0.000 2.145 229 Y HA -0.210 4.339 4.550 -0.001 0.000 0.286 229 Y C 2.517 178.367 175.900 -0.082 0.000 1.145 229 Y CA 0.955 58.996 58.100 -0.098 0.000 1.148 229 Y CB -0.208 38.187 38.460 -0.108 0.000 0.981 229 Y HN -0.015 nan 8.280 nan 0.000 0.507 230 L N -0.356 120.917 121.223 0.082 0.000 2.072 230 L HA -0.153 4.187 4.340 -0.001 0.000 0.205 230 L C 2.639 179.505 176.870 -0.007 0.000 1.079 230 L CA 0.957 55.811 54.840 0.024 0.000 0.752 230 L CB -0.536 41.520 42.059 -0.005 0.000 0.906 230 L HN 0.154 nan 8.230 nan 0.000 0.436 231 R N 0.906 121.388 120.500 -0.030 0.000 2.094 231 R HA -0.251 4.089 4.340 -0.001 0.000 0.239 231 R C 2.493 178.783 176.300 -0.017 0.000 1.137 231 R CA 2.086 58.165 56.100 -0.035 0.000 0.943 231 R CB -0.258 30.009 30.300 -0.055 0.000 0.850 231 R HN 0.207 nan 8.270 nan 0.000 0.433 232 R N -0.086 120.411 120.500 -0.005 0.000 2.105 232 R HA -0.136 4.204 4.340 -0.001 0.000 0.239 232 R C 2.059 178.358 176.300 -0.002 0.000 1.135 232 R CA 1.647 57.749 56.100 0.002 0.000 0.967 232 R CB -0.295 30.016 30.300 0.018 0.000 0.861 232 R HN 0.360 nan 8.270 nan 0.000 0.442 233 A N 0.419 123.239 122.820 -0.001 0.000 1.930 233 A HA 0.002 4.322 4.320 -0.001 0.000 0.217 233 A C 2.294 179.873 177.584 -0.009 0.000 1.175 233 A CA 1.350 53.381 52.037 -0.011 0.000 0.627 233 A CB -0.586 18.407 19.000 -0.012 0.000 0.815 233 A HN 0.519 nan 8.150 nan 0.000 0.443 234 A N -0.233 122.582 122.820 -0.008 0.000 2.015 234 A HA 0.010 4.329 4.320 -0.001 0.000 0.219 234 A C 0.959 178.539 177.584 -0.008 0.000 1.163 234 A CA 0.549 52.581 52.037 -0.009 0.000 0.646 234 A CB -0.261 18.731 19.000 -0.014 0.000 0.806 234 A HN 0.603 nan 8.150 nan 0.000 0.448 235 E N 0.534 120.729 120.200 -0.008 0.000 2.344 235 E HA 0.182 4.532 4.350 -0.001 0.000 0.270 235 E C -0.053 176.547 176.600 -0.001 0.000 1.021 235 E CA -0.250 56.147 56.400 -0.005 0.000 0.887 235 E CB 0.549 30.246 29.700 -0.005 0.000 0.997 235 E HN 0.335 nan 8.360 nan 0.000 0.429 236 K N 4.643 125.044 120.400 0.001 0.000 2.472 236 K HA 0.052 4.371 4.320 -0.001 0.000 0.280 236 K C -2.161 174.444 176.600 0.009 0.000 1.028 236 K CA -1.203 55.087 56.287 0.005 0.000 1.045 236 K CB 0.281 32.785 32.500 0.005 0.000 0.902 236 K HN 0.179 nan 8.250 nan 0.000 0.478 237 P HA 0.029 nan 4.420 nan 0.000 0.269 237 P C -1.344 175.968 177.300 0.019 0.000 1.209 237 P CA -0.239 62.872 63.100 0.018 0.000 0.776 237 P CB 1.116 32.832 31.700 0.026 0.000 0.876 238 A N 2.735 125.566 122.820 0.018 0.000 3.095 238 A HA 0.484 4.804 4.320 -0.001 0.000 0.301 238 A C -0.053 177.544 177.584 0.022 0.000 1.432 238 A CA -0.327 51.720 52.037 0.017 0.000 1.140 238 A CB -0.909 18.098 19.000 0.012 0.000 1.174 238 A HN 0.583 nan 8.150 nan 0.000 0.546 239 K N 0.934 121.351 120.400 0.029 0.000 1.781 239 K HA -0.052 4.268 4.320 -0.001 0.000 1.048 239 K C -1.514 175.115 176.600 0.048 0.000 0.802 239 K CA -0.159 56.149 56.287 0.035 0.000 0.861 239 K CB -1.011 31.505 32.500 0.026 0.000 3.481 239 K HN 0.539 nan 8.250 nan 0.000 0.106 240 L N 5.916 127.180 121.223 0.068 0.000 2.371 240 L HA 0.252 4.592 4.340 -0.001 0.000 0.272 240 L C 1.864 178.795 176.870 0.102 0.000 1.124 240 L CA -0.716 54.181 54.840 0.096 0.000 0.816 240 L CB 0.578 42.718 42.059 0.135 0.000 1.129 240 L HN 0.623 nan 8.230 nan 0.000 0.448 241 L N 2.064 123.351 121.223 0.107 0.000 2.265 241 L HA -0.236 4.103 4.340 -0.001 0.000 0.215 241 L C 2.088 179.030 176.870 0.119 0.000 1.117 241 L CA 1.044 55.941 54.840 0.095 0.000 0.782 241 L CB -0.482 41.634 42.059 0.095 0.000 0.914 241 L HN 0.673 nan 8.230 nan 0.000 0.441 242 Y N 1.417 121.747 120.300 0.050 0.000 2.114 242 Y HA -0.282 4.268 4.550 -0.001 0.000 0.284 242 Y C 2.323 178.248 175.900 0.041 0.000 1.143 242 Y CA 1.857 59.991 58.100 0.056 0.000 1.135 242 Y CB -0.184 38.310 38.460 0.057 0.000 0.980 242 Y HN 0.213 nan 8.280 nan 0.000 0.499 243 E N 0.243 120.405 120.200 -0.064 0.000 2.007 243 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 243 E C 2.012 178.517 176.600 -0.159 0.000 0.999 243 E CA 1.434 57.730 56.400 -0.174 0.000 0.811 243 E CB -0.383 29.322 29.700 0.007 0.000 0.762 243 E HN 0.553 nan 8.360 nan 0.000 0.450 244 E N 1.158 121.319 120.200 -0.065 0.000 2.279 244 E HA -0.240 4.109 4.350 -0.001 0.000 0.205 244 E C 0.961 177.512 176.600 -0.080 0.000 1.028 244 E CA 0.573 56.941 56.400 -0.053 0.000 0.830 244 E CB -0.397 29.293 29.700 -0.017 0.000 0.736 244 E HN 0.228 nan 8.360 nan 0.000 0.478 245 A N 0.000 122.753 122.820 -0.111 0.000 2.254 245 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 245 A CA 0.000 51.969 52.037 -0.113 0.000 0.836 245 A CB 0.000 18.935 19.000 -0.109 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486