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 1jlu_1_E DATA FIRST_RESID 12 DATA SEQUENCE QESVKEFLAK AKEDFLKKWE TPSQNTAQLD QFDRIKTLGT GSFGRVMLVK DATA SEQUENCE HKESGNHYAM KILDKQKVVK LKQIEHTLNE KRILQAVNFP FLVKLEFSFK DATA SEQUENCE DNSNLYMVME YVAGGEMFSH LRRIGRFSEP HARFYAAQIV LTFEYLHSLD DATA SEQUENCE LIYRDLKPEN LLIDQQGYIQ VTDFGFAKRV KGRTWXLCGT PEYLAPEIIL DATA SEQUENCE SKGYNKAVDW WALGVLIYEM AAGYPPFFAD QPIQIYEKIV SGKVRFPSHF DATA SEQUENCE SSDLKDLLRN LLQVDLTKRF GNLKNGVNDI KNHKWFATTD WIAIYQRKVE DATA SEQUENCE APFIPKFKGP GDTSNFDDYE EEEIRVXINE KCGKEFTEF 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 175.996 176.000 -0.006 0.000 1.003 12 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 12 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 13 E N 0.399 120.601 120.200 0.004 0.000 2.340 13 E HA 0.185 4.778 4.350 0.404 0.000 0.194 13 E C 2.407 179.022 176.600 0.025 0.000 0.996 13 E CA 1.123 57.531 56.400 0.012 0.000 0.869 13 E CB 0.362 30.069 29.700 0.012 0.000 0.835 13 E HN 0.778 nan 8.360 nan 0.000 0.493 14 S N 0.909 116.622 115.700 0.021 0.000 2.399 14 S HA -0.102 4.610 4.470 0.404 0.000 0.231 14 S C 2.263 176.897 174.600 0.057 0.000 1.022 14 S CA 1.441 59.660 58.200 0.032 0.000 0.983 14 S CB -0.312 62.894 63.200 0.010 0.000 0.803 14 S HN -0.005 nan 8.310 nan 0.000 0.480 15 V N 1.579 121.509 119.914 0.028 0.000 2.270 15 V HA -0.136 4.226 4.120 0.404 0.000 0.245 15 V C 3.182 179.347 176.094 0.118 0.000 1.043 15 V CA 2.273 64.597 62.300 0.040 0.000 1.014 15 V CB -1.136 30.673 31.823 -0.023 0.000 0.645 15 V HN 0.740 nan 8.190 nan 0.000 0.447 16 K N 0.213 120.654 120.400 0.069 0.000 2.063 16 K HA -0.256 4.306 4.320 0.404 0.000 0.208 16 K C 2.169 178.815 176.600 0.078 0.000 1.048 16 K CA 2.401 58.726 56.287 0.063 0.000 0.928 16 K CB -1.432 31.087 32.500 0.031 0.000 0.713 16 K HN 0.716 nan 8.250 nan 0.000 0.442 17 E N -0.129 120.120 120.200 0.082 0.000 2.152 17 E HA 0.021 4.613 4.350 0.404 0.000 0.192 17 E C 1.809 178.469 176.600 0.100 0.000 0.983 17 E CA 1.203 57.647 56.400 0.074 0.000 0.818 17 E CB -0.709 29.028 29.700 0.062 0.000 0.758 17 E HN 0.721 nan 8.360 nan 0.000 0.467 18 F N 0.693 120.644 119.950 0.003 0.000 2.051 18 F HA -0.066 4.700 4.527 0.398 0.000 0.296 18 F C 2.110 177.941 175.800 0.051 0.000 1.122 18 F CA 1.435 59.442 58.000 0.011 0.000 1.201 18 F CB -0.332 38.648 39.000 -0.032 0.000 0.978 18 F HN 0.176 nan 8.300 nan 0.000 0.472 19 L N 1.044 122.398 121.223 0.217 0.000 2.021 19 L HA -0.266 4.316 4.340 0.404 0.000 0.215 19 L C 2.779 179.629 176.870 -0.033 0.000 1.074 19 L CA 2.015 56.922 54.840 0.112 0.000 0.760 19 L CB -1.997 40.156 42.059 0.157 0.000 0.889 19 L HN 0.347 nan 8.230 nan 0.000 0.433 20 A N -0.518 122.293 122.820 -0.015 0.000 1.873 20 A HA -0.312 4.250 4.320 0.404 0.000 0.218 20 A C 2.619 180.172 177.584 -0.052 0.000 1.193 20 A CA 3.243 55.266 52.037 -0.023 0.000 0.629 20 A CB -0.946 18.052 19.000 -0.003 0.000 0.826 20 A HN 0.406 nan 8.150 nan 0.000 0.447 21 K N -0.769 119.572 120.400 -0.099 0.000 2.057 21 K HA 0.190 4.753 4.320 0.404 0.000 0.207 21 K C 2.435 178.960 176.600 -0.124 0.000 1.049 21 K CA 1.999 58.223 56.287 -0.105 0.000 0.931 21 K CB -1.498 30.934 32.500 -0.114 0.000 0.714 21 K HN 1.042 nan 8.250 nan 0.000 0.440 22 A N 1.084 123.756 122.820 -0.246 0.000 1.940 22 A HA -0.204 4.359 4.320 0.404 0.000 0.219 22 A C 2.327 179.930 177.584 0.032 0.000 1.176 22 A CA 2.298 54.258 52.037 -0.129 0.000 0.631 22 A CB -0.418 18.487 19.000 -0.158 0.000 0.814 22 A HN 0.622 nan 8.150 nan 0.000 0.446 23 K N -0.639 119.760 120.400 -0.001 0.000 2.097 23 K HA -0.147 4.416 4.320 0.404 0.000 0.206 23 K C 2.239 178.912 176.600 0.122 0.000 1.049 23 K CA 1.666 57.981 56.287 0.047 0.000 0.933 23 K CB -0.247 32.254 32.500 0.002 0.000 0.717 23 K HN 0.531 nan 8.250 nan 0.000 0.442 24 E N 0.666 120.904 120.200 0.063 0.000 2.051 24 E HA -0.216 4.376 4.350 0.404 0.000 0.192 24 E C 1.777 178.426 176.600 0.081 0.000 0.991 24 E CA 2.096 58.533 56.400 0.061 0.000 0.799 24 E CB -1.713 28.004 29.700 0.027 0.000 0.748 24 E HN 0.710 nan 8.360 nan 0.000 0.449 25 D N -0.395 120.056 120.400 0.085 0.000 2.092 25 D HA -0.086 4.796 4.640 0.404 0.000 0.193 25 D C 1.923 178.315 176.300 0.154 0.000 0.994 25 D CA 1.687 55.747 54.000 0.099 0.000 0.828 25 D CB -0.733 40.119 40.800 0.088 0.000 0.963 25 D HN 0.516 nan 8.370 nan 0.000 0.450 26 F N 1.106 121.088 119.950 0.052 0.000 2.091 26 F HA -0.107 4.662 4.527 0.404 0.000 0.299 26 F C 2.308 178.170 175.800 0.104 0.000 1.103 26 F CA 1.724 59.766 58.000 0.070 0.000 1.228 26 F CB -0.382 38.620 39.000 0.002 0.000 0.984 26 F HN 0.163 nan 8.300 nan 0.000 0.477 27 L N 0.511 121.759 121.223 0.042 0.000 2.079 27 L HA -0.230 4.352 4.340 0.404 0.000 0.210 27 L C 2.876 179.718 176.870 -0.046 0.000 1.081 27 L CA 1.860 56.665 54.840 -0.057 0.000 0.752 27 L CB -1.634 40.471 42.059 0.075 0.000 0.896 27 L HN 0.259 nan 8.230 nan 0.000 0.433 28 K N 1.037 121.430 120.400 -0.012 0.000 2.032 28 K HA -0.207 4.355 4.320 0.404 0.000 0.209 28 K C 2.061 178.633 176.600 -0.046 0.000 1.048 28 K CA 1.877 58.156 56.287 -0.014 0.000 0.927 28 K CB -0.745 31.757 32.500 0.004 0.000 0.712 28 K HN 0.423 nan 8.250 nan 0.000 0.441 29 K N -1.252 119.109 120.400 -0.066 0.000 2.155 29 K HA -0.068 4.494 4.320 0.404 0.000 0.203 29 K C 2.106 178.624 176.600 -0.136 0.000 1.052 29 K CA 0.964 57.202 56.287 -0.082 0.000 0.948 29 K CB -0.121 32.355 32.500 -0.040 0.000 0.728 29 K HN 0.688 nan 8.250 nan 0.000 0.448 30 W N 2.296 123.305 121.300 -0.486 0.000 2.381 30 W HA -0.242 4.659 4.660 0.401 0.000 0.301 30 W C 1.780 178.142 176.519 -0.261 0.000 1.205 30 W CA 2.262 59.295 57.345 -0.519 0.000 1.285 30 W CB 0.094 29.002 29.460 -0.920 0.000 1.133 30 W HN 0.167 nan 8.180 nan 0.000 0.521 31 E N -0.033 120.092 120.200 -0.124 0.000 2.371 31 E HA -0.087 4.505 4.350 0.404 0.000 0.194 31 E C 0.979 177.481 176.600 -0.163 0.000 1.012 31 E CA 1.325 57.632 56.400 -0.156 0.000 0.860 31 E CB -0.431 29.256 29.700 -0.023 0.000 0.811 31 E HN 0.082 nan 8.360 nan 0.000 0.502 32 T N 1.504 115.974 114.554 -0.140 0.000 3.296 32 T HA 0.431 5.023 4.350 0.404 0.000 0.333 32 T C -3.017 171.618 174.700 -0.108 0.000 1.280 32 T CA -1.623 60.410 62.100 -0.112 0.000 1.558 32 T CB 0.809 69.636 68.868 -0.068 0.000 0.929 32 T HN 0.052 nan 8.240 nan 0.000 0.596 33 P HA 0.396 nan 4.420 nan 0.000 0.274 33 P C -0.089 177.157 177.300 -0.090 0.000 1.237 33 P CA -0.296 62.728 63.100 -0.127 0.000 0.793 33 P CB 0.790 32.385 31.700 -0.176 0.000 0.977 34 S N 0.819 116.472 115.700 -0.077 0.000 2.564 34 S HA 0.216 4.928 4.470 0.404 0.000 0.278 34 S C -0.219 174.348 174.600 -0.055 0.000 1.333 34 S CA -0.174 57.998 58.200 -0.047 0.000 1.048 34 S CB -0.155 63.023 63.200 -0.036 0.000 0.900 34 S HN 0.336 nan 8.310 nan 0.000 0.505 35 Q N 1.796 121.592 119.800 -0.007 0.000 2.315 35 Q HA 0.300 4.882 4.340 0.404 0.000 0.273 35 Q C -0.970 175.080 176.000 0.083 0.000 1.053 35 Q CA -0.724 55.091 55.803 0.020 0.000 0.817 35 Q CB 1.507 30.257 28.738 0.020 0.000 1.326 35 Q HN 0.814 nan 8.270 nan 0.000 0.423 36 N N 1.692 120.482 118.700 0.150 0.000 2.607 36 N HA -0.173 4.809 4.740 0.404 0.000 0.285 36 N C 0.062 175.661 175.510 0.149 0.000 1.151 36 N CA 1.018 54.189 53.050 0.202 0.000 0.749 36 N CB -0.398 38.202 38.487 0.189 0.000 0.923 36 N HN 0.752 nan 8.380 nan 0.000 0.552 37 T N -2.974 111.704 114.554 0.207 0.000 3.069 37 T HA 0.567 5.159 4.350 0.404 0.000 0.252 37 T C 0.507 175.243 174.700 0.060 0.000 1.053 37 T CA 0.388 62.596 62.100 0.180 0.000 0.964 37 T CB 0.756 69.790 68.868 0.277 0.000 1.005 37 T HN 0.606 nan 8.240 nan 0.000 0.532 38 A N 0.222 123.022 122.820 -0.033 0.000 2.515 38 A HA 0.813 5.375 4.320 0.404 0.000 0.299 38 A C -1.792 175.316 177.584 -0.793 0.000 1.179 38 A CA -1.037 50.765 52.037 -0.393 0.000 0.656 38 A CB 1.255 20.016 19.000 -0.399 0.000 1.306 38 A HN 0.259 nan 8.150 nan 0.000 0.459 39 Q N -0.927 118.253 119.800 -1.032 0.000 2.416 39 Q HA 0.438 5.020 4.340 0.404 0.000 0.281 39 Q C 0.174 175.628 176.000 -0.911 0.000 1.067 39 Q CA -0.867 54.286 55.803 -1.084 0.000 0.809 39 Q CB 2.130 30.549 28.738 -0.531 0.000 1.418 39 Q HN 0.708 nan 8.270 nan 0.000 0.411 40 L N 2.212 123.024 121.223 -0.685 0.000 2.012 40 L HA -0.204 4.378 4.340 0.404 0.000 0.210 40 L C 1.449 178.322 176.870 0.006 0.000 1.073 40 L CA 2.913 57.661 54.840 -0.152 0.000 0.748 40 L CB -0.526 41.480 42.059 -0.089 0.000 0.891 40 L HN 0.923 nan 8.230 nan 0.000 0.431 41 D N -1.913 118.410 120.400 -0.128 0.000 2.263 41 D HA -0.250 4.632 4.640 0.404 0.000 0.208 41 D C 1.715 177.905 176.300 -0.184 0.000 0.971 41 D CA 1.062 54.995 54.000 -0.112 0.000 0.867 41 D CB -0.631 40.095 40.800 -0.123 0.000 0.929 41 D HN 0.550 nan 8.370 nan 0.000 0.492 42 Q N -0.885 118.690 119.800 -0.375 0.000 2.541 42 Q HA 0.072 4.654 4.340 0.404 0.000 0.215 42 Q C -0.490 175.136 176.000 -0.623 0.000 0.977 42 Q CA 0.412 55.872 55.803 -0.572 0.000 0.934 42 Q CB -0.065 28.126 28.738 -0.912 0.000 0.988 42 Q HN 0.400 nan 8.270 nan 0.000 0.521 43 F N -0.872 119.069 119.950 -0.015 0.000 2.629 43 F HA 0.397 5.167 4.527 0.405 0.000 0.316 43 F C -0.256 175.552 175.800 0.014 0.000 1.081 43 F CA -1.464 56.562 58.000 0.042 0.000 0.954 43 F CB 1.384 40.420 39.000 0.061 0.000 1.337 43 F HN -0.273 nan 8.300 nan 0.000 0.474 44 D N 0.192 120.734 120.400 0.236 0.000 2.256 44 D HA 0.492 5.374 4.640 0.404 0.000 0.246 44 D C -0.152 176.222 176.300 0.124 0.000 1.042 44 D CA -0.498 53.580 54.000 0.130 0.000 0.841 44 D CB 1.792 42.637 40.800 0.076 0.000 1.223 44 D HN 0.728 nan 8.370 nan 0.000 0.470 45 R N 2.652 123.205 120.500 0.088 0.000 2.205 45 R HA 0.222 4.804 4.340 0.404 0.000 0.342 45 R C 0.881 177.212 176.300 0.051 0.000 1.058 45 R CA -0.390 55.749 56.100 0.066 0.000 0.904 45 R CB -0.659 29.674 30.300 0.056 0.000 1.089 45 R HN 0.394 nan 8.270 nan 0.000 0.471 46 I N 0.448 121.045 120.570 0.045 0.000 2.185 46 I HA 0.136 4.549 4.170 0.404 0.000 0.235 46 I C 1.004 177.130 176.117 0.016 0.000 1.069 46 I CA 1.520 62.840 61.300 0.034 0.000 1.354 46 I CB -0.396 37.626 38.000 0.037 0.000 1.093 46 I HN 0.665 nan 8.210 nan 0.000 0.411 47 K N -0.749 119.645 120.400 -0.010 0.000 2.551 47 K HA 0.317 4.879 4.320 0.404 0.000 0.269 47 K C -0.966 175.626 176.600 -0.012 0.000 0.949 47 K CA -0.430 55.858 56.287 0.002 0.000 0.849 47 K CB 1.946 34.447 32.500 0.002 0.000 1.411 47 K HN -0.091 nan 8.250 nan 0.000 0.432 48 T N 3.118 117.687 114.554 0.025 0.000 2.907 48 T HA 0.250 4.842 4.350 0.404 0.000 0.298 48 T C 0.883 175.598 174.700 0.024 0.000 1.017 48 T CA -0.124 61.973 62.100 -0.005 0.000 1.118 48 T CB 0.468 69.339 68.868 0.006 0.000 0.948 48 T HN 0.457 nan 8.240 nan 0.000 0.531 49 L N 1.923 123.093 121.223 -0.088 0.000 2.701 49 L HA 0.463 5.045 4.340 0.404 0.000 0.238 49 L C 1.119 177.983 176.870 -0.010 0.000 1.106 49 L CA -0.198 54.609 54.840 -0.056 0.000 0.898 49 L CB 0.506 42.357 42.059 -0.346 0.000 1.188 49 L HN 0.784 nan 8.230 nan 0.000 0.508 50 G N -0.467 108.067 108.800 -0.444 0.000 2.519 50 G HA2 0.453 4.656 3.960 0.404 0.000 0.292 50 G HA3 0.453 4.656 3.960 0.404 0.000 0.292 50 G C -1.188 173.274 174.900 -0.731 0.000 1.507 50 G CA -0.283 44.393 45.100 -0.705 0.000 0.806 50 G HN -0.169 nan 8.290 nan 0.000 0.523 51 T N -1.313 112.832 114.554 -0.681 0.000 2.887 51 T HA 0.884 5.476 4.350 0.404 0.000 0.288 51 T C 0.481 175.036 174.700 -0.241 0.000 1.021 51 T CA -0.028 61.837 62.100 -0.392 0.000 1.000 51 T CB 2.216 70.918 68.868 -0.276 0.000 1.034 51 T HN 1.519 nan 8.240 nan 0.000 0.467 52 G N -0.385 108.282 108.800 -0.223 0.000 3.251 52 G HA2 0.661 4.864 3.960 0.404 0.000 0.248 52 G HA3 0.661 4.864 3.960 0.404 0.000 0.248 52 G C 0.978 175.739 174.900 -0.232 0.000 1.320 52 G CA -0.216 44.734 45.100 -0.250 0.000 0.982 52 G HN 0.959 nan 8.290 nan 0.000 0.575 53 S N -1.085 114.400 115.700 -0.358 0.000 2.348 53 S HA 0.204 4.916 4.470 0.404 0.000 0.219 53 S C 1.642 176.170 174.600 -0.121 0.000 1.033 53 S CA 1.894 59.955 58.200 -0.233 0.000 0.974 53 S CB -0.467 62.577 63.200 -0.259 0.000 0.868 53 S HN 0.698 nan 8.310 nan 0.000 0.459 54 F N -0.332 119.592 119.950 -0.043 0.000 2.678 54 F HA 0.630 5.400 4.527 0.405 0.000 0.305 54 F C 0.808 176.551 175.800 -0.095 0.000 1.090 54 F CA -0.622 57.343 58.000 -0.058 0.000 1.272 54 F CB 0.003 38.976 39.000 -0.044 0.000 1.060 54 F HN 0.332 nan 8.300 nan 0.000 0.576 55 G N 0.912 109.615 108.800 -0.161 0.000 2.634 55 G HA2 0.653 4.855 3.960 0.404 0.000 0.309 55 G HA3 0.653 4.855 3.960 0.404 0.000 0.309 55 G C -1.661 173.135 174.900 -0.174 0.000 1.299 55 G CA -1.173 43.841 45.100 -0.144 0.000 0.798 55 G HN 0.299 nan 8.290 nan 0.000 0.490 56 R N -1.611 118.796 120.500 -0.155 0.000 2.799 56 R HA 0.794 5.376 4.340 0.404 0.000 0.270 56 R C -1.817 174.397 176.300 -0.144 0.000 1.010 56 R CA -0.790 55.207 56.100 -0.171 0.000 0.916 56 R CB 1.816 32.022 30.300 -0.156 0.000 1.228 56 R HN 0.417 nan 8.270 nan 0.000 0.469 57 V N 2.381 122.199 119.914 -0.160 0.000 2.459 57 V HA 0.501 4.863 4.120 0.404 0.000 0.295 57 V C -0.060 175.968 176.094 -0.110 0.000 1.029 57 V CA -0.645 61.588 62.300 -0.111 0.000 0.874 57 V CB 1.594 33.365 31.823 -0.086 0.000 0.985 57 V HN 0.655 nan 8.190 nan 0.000 0.438 58 M N 4.571 124.127 119.600 -0.074 0.000 2.530 58 M HA 0.519 5.241 4.480 0.404 0.000 0.307 58 M C -1.148 175.107 176.300 -0.075 0.000 1.161 58 M CA -0.895 54.364 55.300 -0.069 0.000 0.903 58 M CB 2.438 35.017 32.600 -0.035 0.000 1.711 58 M HN 0.499 nan 8.290 nan 0.000 0.451 59 L N 2.878 124.030 121.223 -0.117 0.000 2.319 59 L HA 0.591 5.174 4.340 0.404 0.000 0.280 59 L C -1.111 175.733 176.870 -0.043 0.000 1.099 59 L CA 0.063 54.798 54.840 -0.175 0.000 0.828 59 L CB 0.924 42.772 42.059 -0.352 0.000 1.150 59 L HN 0.525 nan 8.230 nan 0.000 0.442 60 V N 4.491 124.421 119.914 0.027 0.000 3.126 60 V HA 0.658 5.020 4.120 0.404 0.000 0.314 60 V C -0.937 175.270 176.094 0.189 0.000 1.138 60 V CA -0.929 61.434 62.300 0.105 0.000 1.034 60 V CB 2.460 34.303 31.823 0.033 0.000 1.075 60 V HN 0.851 nan 8.190 nan 0.000 0.442 61 K N 1.511 122.042 120.400 0.218 0.000 2.507 61 K HA 0.440 5.002 4.320 0.404 0.000 0.252 61 K C -1.031 175.758 176.600 0.315 0.000 0.943 61 K CA -0.490 55.865 56.287 0.113 0.000 0.808 61 K CB 0.929 33.401 32.500 -0.048 0.000 1.142 61 K HN 0.749 nan 8.250 nan 0.000 0.426 62 H N 3.638 122.864 119.070 0.261 0.000 2.878 62 H HA 0.204 5.003 4.556 0.405 0.000 0.290 62 H C 0.170 175.481 175.328 -0.029 0.000 1.065 62 H CA 0.422 56.566 56.048 0.161 0.000 1.477 62 H CB 0.965 30.956 29.762 0.382 0.000 1.484 62 H HN 0.694 nan 8.280 nan 0.000 0.504 63 K N 3.330 123.596 120.400 -0.223 0.000 2.063 63 K HA -0.190 4.372 4.320 0.404 0.000 0.208 63 K C 2.236 178.603 176.600 -0.388 0.000 1.048 63 K CA 1.667 57.793 56.287 -0.269 0.000 0.928 63 K CB 0.135 32.506 32.500 -0.215 0.000 0.713 63 K HN 0.767 nan 8.250 nan 0.000 0.442 64 E N 1.040 120.816 120.200 -0.706 0.000 2.150 64 E HA -0.138 4.454 4.350 0.404 0.000 0.193 64 E C 1.820 178.210 176.600 -0.351 0.000 0.985 64 E CA 1.681 57.778 56.400 -0.506 0.000 0.814 64 E CB -0.494 28.921 29.700 -0.475 0.000 0.752 64 E HN 0.486 nan 8.360 nan 0.000 0.466 65 S N -2.835 112.637 115.700 -0.381 0.000 2.526 65 S HA 0.437 5.149 4.470 0.404 0.000 0.220 65 S C 1.944 176.527 174.600 -0.028 0.000 1.017 65 S CA 1.042 59.203 58.200 -0.064 0.000 0.930 65 S CB 0.503 63.793 63.200 0.151 0.000 0.856 65 S HN 1.635 nan 8.310 nan 0.000 0.497 66 G N 1.547 110.308 108.800 -0.064 0.000 2.176 66 G HA2 -0.262 3.940 3.960 0.404 0.000 0.252 66 G HA3 -0.262 3.940 3.960 0.404 0.000 0.252 66 G C -0.321 174.520 174.900 -0.098 0.000 1.024 66 G CA 0.141 45.195 45.100 -0.077 0.000 0.755 66 G HN 0.645 nan 8.290 nan 0.000 0.507 67 N N -0.071 118.608 118.700 -0.036 0.000 2.456 67 N HA 0.505 5.487 4.740 0.404 0.000 0.296 67 N C -0.179 175.146 175.510 -0.308 0.000 1.102 67 N CA -0.836 52.133 53.050 -0.135 0.000 0.924 67 N CB 0.771 39.178 38.487 -0.134 0.000 1.186 67 N HN 0.250 nan 8.380 nan 0.000 0.492 68 H N 1.194 120.133 119.070 -0.218 0.000 2.472 68 H HA 0.346 5.143 4.556 0.402 0.000 0.335 68 H C -0.899 174.228 175.328 -0.335 0.000 1.136 68 H CA 0.177 56.127 56.048 -0.162 0.000 1.264 68 H CB 0.992 30.686 29.762 -0.112 0.000 1.486 68 H HN 0.522 nan 8.280 nan 0.000 0.517 69 Y N -0.878 119.563 120.300 0.235 0.000 2.655 69 Y HA 0.454 5.242 4.550 0.397 0.000 0.336 69 Y C -0.432 175.533 175.900 0.109 0.000 1.154 69 Y CA -1.076 57.146 58.100 0.203 0.000 1.055 69 Y CB 1.529 40.088 38.460 0.165 0.000 1.295 69 Y HN 0.688 nan 8.280 nan 0.000 0.465 70 A N 2.181 125.193 122.820 0.319 0.000 2.271 70 A HA 0.693 5.255 4.320 0.404 0.000 0.317 70 A C -0.923 176.716 177.584 0.091 0.000 1.245 70 A CA -0.592 51.546 52.037 0.168 0.000 0.857 70 A CB 0.458 19.579 19.000 0.201 0.000 1.175 70 A HN 0.767 nan 8.150 nan 0.000 0.512 71 M N 3.244 122.850 119.600 0.010 0.000 2.180 71 M HA 0.400 5.122 4.480 0.404 0.000 0.350 71 M C -0.320 175.963 176.300 -0.028 0.000 1.125 71 M CA -0.392 54.880 55.300 -0.047 0.000 1.031 71 M CB 0.921 33.440 32.600 -0.135 0.000 1.623 71 M HN 0.664 nan 8.290 nan 0.000 0.451 72 K N 5.459 125.845 120.400 -0.024 0.000 2.211 72 K HA 0.552 5.114 4.320 0.404 0.000 0.275 72 K C -1.624 174.925 176.600 -0.085 0.000 1.024 72 K CA -0.372 55.890 56.287 -0.043 0.000 0.887 72 K CB 0.789 33.278 32.500 -0.018 0.000 1.084 72 K HN 0.735 nan 8.250 nan 0.000 0.463 73 I N 5.542 126.037 120.570 -0.125 0.000 2.410 73 I HA 0.220 4.632 4.170 0.404 0.000 0.286 73 I C -1.227 174.732 176.117 -0.263 0.000 1.009 73 I CA -1.000 60.155 61.300 -0.241 0.000 1.111 73 I CB 1.393 39.316 38.000 -0.130 0.000 1.262 73 I HN 0.356 nan 8.210 nan 0.000 0.443 74 L N 5.808 126.813 121.223 -0.363 0.000 2.296 74 L HA 0.362 4.944 4.340 0.404 0.000 0.286 74 L C 0.094 176.775 176.870 -0.316 0.000 1.023 74 L CA -0.394 54.295 54.840 -0.252 0.000 0.812 74 L CB 1.224 43.157 42.059 -0.210 0.000 1.223 74 L HN 0.505 nan 8.230 nan 0.000 0.421 75 D N 3.403 123.700 120.400 -0.172 0.000 2.339 75 D HA 0.023 4.905 4.640 0.404 0.000 0.256 75 D C 0.918 177.099 176.300 -0.198 0.000 1.214 75 D CA 0.001 53.898 54.000 -0.172 0.000 0.877 75 D CB 1.060 41.813 40.800 -0.078 0.000 1.111 75 D HN 0.483 nan 8.370 nan 0.000 0.478 76 K N 2.642 122.871 120.400 -0.286 0.000 2.089 76 K HA -0.252 4.311 4.320 0.404 0.000 0.210 76 K C 2.072 178.642 176.600 -0.049 0.000 1.048 76 K CA 1.572 57.685 56.287 -0.290 0.000 0.926 76 K CB -0.039 32.281 32.500 -0.300 0.000 0.714 76 K HN 0.634 nan 8.250 nan 0.000 0.448 77 Q N 1.041 120.818 119.800 -0.038 0.000 2.119 77 Q HA -0.156 4.426 4.340 0.404 0.000 0.201 77 Q C 1.562 177.566 176.000 0.006 0.000 0.972 77 Q CA 1.436 57.243 55.803 0.005 0.000 0.847 77 Q CB -0.135 28.610 28.738 0.012 0.000 0.903 77 Q HN 0.225 nan 8.270 nan 0.000 0.433 78 K N 0.499 120.897 120.400 -0.003 0.000 2.116 78 K HA 0.012 4.574 4.320 0.404 0.000 0.203 78 K C 2.147 178.724 176.600 -0.038 0.000 1.052 78 K CA 0.916 57.214 56.287 0.019 0.000 0.952 78 K CB 0.141 32.684 32.500 0.071 0.000 0.729 78 K HN -0.016 nan 8.250 nan 0.000 0.446 79 V N 0.863 120.727 119.914 -0.083 0.000 2.332 79 V HA -0.256 4.106 4.120 0.404 0.000 0.248 79 V C 2.159 178.188 176.094 -0.108 0.000 1.055 79 V CA 1.538 63.700 62.300 -0.230 0.000 1.038 79 V CB -0.321 31.440 31.823 -0.103 0.000 0.651 79 V HN 0.087 nan 8.190 nan 0.000 0.450 80 V N 0.647 120.574 119.914 0.021 0.000 2.220 80 V HA -0.319 4.043 4.120 0.404 0.000 0.246 80 V C 2.401 178.477 176.094 -0.030 0.000 1.049 80 V CA 2.612 64.919 62.300 0.012 0.000 1.003 80 V CB -0.863 30.990 31.823 0.051 0.000 0.634 80 V HN 0.634 nan 8.190 nan 0.000 0.444 81 K N 0.587 120.977 120.400 -0.016 0.000 2.286 81 K HA -0.125 4.438 4.320 0.404 0.000 0.203 81 K C 1.621 178.211 176.600 -0.017 0.000 1.045 81 K CA 1.422 57.702 56.287 -0.012 0.000 0.935 81 K CB -0.400 32.102 32.500 0.004 0.000 0.737 81 K HN 0.389 nan 8.250 nan 0.000 0.460 82 L N 0.332 121.527 121.223 -0.046 0.000 2.611 82 L HA 0.113 4.696 4.340 0.404 0.000 0.229 82 L C 0.835 177.665 176.870 -0.068 0.000 1.137 82 L CA 0.062 54.874 54.840 -0.047 0.000 0.901 82 L CB -0.568 41.458 42.059 -0.054 0.000 1.098 82 L HN 0.277 nan 8.230 nan 0.000 0.456 83 K N 0.503 120.857 120.400 -0.077 0.000 3.071 83 K HA -0.230 4.333 4.320 0.404 0.000 0.262 83 K C 0.769 177.305 176.600 -0.107 0.000 0.977 83 K CA 1.400 57.639 56.287 -0.080 0.000 0.721 83 K CB -2.618 29.852 32.500 -0.050 0.000 1.293 83 K HN 0.454 nan 8.250 nan 0.000 0.475 84 Q N -1.018 118.682 119.800 -0.166 0.000 2.201 84 Q HA 0.342 4.924 4.340 0.404 0.000 0.217 84 Q C 1.774 177.725 176.000 -0.083 0.000 0.860 84 Q CA 0.420 56.130 55.803 -0.156 0.000 0.984 84 Q CB -0.134 28.293 28.738 -0.519 0.000 1.095 84 Q HN 0.826 nan 8.270 nan 0.000 0.477 85 I N 0.930 121.449 120.570 -0.085 0.000 2.118 85 I HA -0.346 4.066 4.170 0.404 0.000 0.241 85 I C 2.573 178.691 176.117 0.003 0.000 1.070 85 I CA 2.113 63.384 61.300 -0.049 0.000 1.327 85 I CB -0.577 37.282 38.000 -0.235 0.000 1.034 85 I HN 0.291 nan 8.210 nan 0.000 0.405 86 E N 0.634 120.790 120.200 -0.073 0.000 2.051 86 E HA -0.275 4.317 4.350 0.404 0.000 0.192 86 E C 1.878 178.552 176.600 0.124 0.000 0.991 86 E CA 1.853 58.241 56.400 -0.020 0.000 0.799 86 E CB -1.479 28.164 29.700 -0.095 0.000 0.748 86 E HN 0.717 nan 8.360 nan 0.000 0.449 87 H N -0.344 118.802 119.070 0.128 0.000 2.390 87 H HA -0.081 4.719 4.556 0.406 0.000 0.298 87 H C 2.507 177.936 175.328 0.168 0.000 1.106 87 H CA 1.499 57.645 56.048 0.162 0.000 1.297 87 H CB 0.123 29.987 29.762 0.169 0.000 1.375 87 H HN 0.418 nan 8.280 nan 0.000 0.509 88 T N 0.734 115.461 114.554 0.289 0.000 2.821 88 T HA -0.080 4.512 4.350 0.404 0.000 0.267 88 T C 2.118 177.037 174.700 0.365 0.000 1.046 88 T CA 0.753 63.033 62.100 0.299 0.000 1.139 88 T CB -0.118 68.904 68.868 0.258 0.000 0.871 88 T HN 0.207 nan 8.240 nan 0.000 0.454 89 L N 1.118 122.536 121.223 0.325 0.000 2.056 89 L HA -0.094 4.488 4.340 0.404 0.000 0.207 89 L C 2.590 179.592 176.870 0.221 0.000 1.078 89 L CA 0.895 55.906 54.840 0.285 0.000 0.749 89 L CB -0.648 41.525 42.059 0.191 0.000 0.901 89 L HN 0.196 nan 8.230 nan 0.000 0.433 90 N N 0.193 119.049 118.700 0.260 0.000 2.043 90 N HA -0.249 4.733 4.740 0.404 0.000 0.193 90 N C 1.753 177.460 175.510 0.328 0.000 1.037 90 N CA 1.576 54.817 53.050 0.319 0.000 0.851 90 N CB -0.309 38.396 38.487 0.363 0.000 1.027 90 N HN 0.423 nan 8.380 nan 0.000 0.422 91 E N 1.160 121.545 120.200 0.309 0.000 2.049 91 E HA -0.231 4.361 4.350 0.404 0.000 0.198 91 E C 1.952 178.691 176.600 0.232 0.000 1.007 91 E CA 1.289 57.874 56.400 0.308 0.000 0.809 91 E CB 0.045 29.910 29.700 0.274 0.000 0.749 91 E HN 0.118 nan 8.360 nan 0.000 0.450 92 K N 0.983 121.494 120.400 0.185 0.000 2.025 92 K HA -0.220 4.342 4.320 0.404 0.000 0.207 92 K C 2.375 178.966 176.600 -0.016 0.000 1.049 92 K CA 1.666 57.964 56.287 0.018 0.000 0.933 92 K CB -0.344 32.026 32.500 -0.216 0.000 0.714 92 K HN 0.051 nan 8.250 nan 0.000 0.438 93 R N 0.713 121.224 120.500 0.019 0.000 2.094 93 R HA -0.128 4.454 4.340 0.404 0.000 0.239 93 R C 2.436 178.864 176.300 0.213 0.000 1.137 93 R CA 2.054 58.158 56.100 0.007 0.000 0.943 93 R CB -0.431 29.794 30.300 -0.125 0.000 0.850 93 R HN 0.251 nan 8.270 nan 0.000 0.433 94 I N 0.220 121.024 120.570 0.390 0.000 2.179 94 I HA -0.242 4.170 4.170 0.404 0.000 0.242 94 I C 2.162 178.422 176.117 0.239 0.000 1.088 94 I CA 0.658 62.242 61.300 0.474 0.000 1.357 94 I CB -0.399 37.894 38.000 0.489 0.000 1.051 94 I HN 0.206 nan 8.210 nan 0.000 0.409 95 L N 1.217 122.478 121.223 0.063 0.000 2.079 95 L HA -0.235 4.347 4.340 0.404 0.000 0.210 95 L C 2.566 179.421 176.870 -0.025 0.000 1.081 95 L CA 2.102 56.871 54.840 -0.119 0.000 0.752 95 L CB -0.978 40.991 42.059 -0.151 0.000 0.896 95 L HN 0.466 nan 8.230 nan 0.000 0.433 96 Q N -1.547 118.259 119.800 0.009 0.000 2.436 96 Q HA 0.043 4.625 4.340 0.404 0.000 0.209 96 Q C 1.675 177.707 176.000 0.053 0.000 0.965 96 Q CA 1.442 57.245 55.803 0.000 0.000 0.910 96 Q CB -0.574 28.137 28.738 -0.045 0.000 0.980 96 Q HN 0.377 nan 8.270 nan 0.000 0.491 97 A N 0.618 123.523 122.820 0.141 0.000 2.085 97 A HA 0.335 4.897 4.320 0.404 0.000 0.208 97 A C 1.005 178.819 177.584 0.384 0.000 1.191 97 A CA 0.298 52.460 52.037 0.208 0.000 0.799 97 A CB -0.087 18.975 19.000 0.104 0.000 0.877 97 A HN 0.318 nan 8.150 nan 0.000 0.473 98 V N -1.594 118.537 119.914 0.363 0.000 3.385 98 V HA 0.497 4.859 4.120 0.404 0.000 0.301 98 V C -0.178 176.099 176.094 0.305 0.000 1.082 98 V CA -0.396 62.145 62.300 0.402 0.000 1.085 98 V CB 0.956 32.980 31.823 0.334 0.000 1.152 98 V HN 0.481 nan 8.190 nan 0.000 0.465 99 N N 0.046 118.971 118.700 0.376 0.000 3.127 99 N HA 0.464 5.446 4.740 0.404 0.000 0.239 99 N C -2.047 173.508 175.510 0.075 0.000 1.200 99 N CA -0.428 52.733 53.050 0.186 0.000 0.924 99 N CB 0.940 39.512 38.487 0.142 0.000 1.583 99 N HN 0.763 nan 8.380 nan 0.000 0.645 100 F N 4.261 124.074 119.950 -0.227 0.000 2.608 100 F HA 0.553 5.312 4.527 0.387 0.000 0.309 100 F C -2.008 173.591 175.800 -0.336 0.000 1.103 100 F CA -1.776 55.979 58.000 -0.409 0.000 0.954 100 F CB 2.035 40.686 39.000 -0.582 0.000 1.267 100 F HN 0.254 nan 8.300 nan 0.000 0.444 101 P HA -0.073 nan 4.420 nan 0.000 0.221 101 P C 0.567 177.422 177.300 -0.743 0.000 1.145 101 P CA 1.547 64.001 63.100 -1.076 0.000 0.795 101 P CB -0.072 30.600 31.700 -1.714 0.000 0.775 102 F N -1.575 118.261 119.950 -0.190 0.000 2.647 102 F HA 0.282 4.834 4.527 0.042 0.000 0.300 102 F C 0.806 176.694 175.800 0.146 0.000 1.106 102 F CA -0.578 57.441 58.000 0.031 0.000 1.313 102 F CB 0.098 39.156 39.000 0.097 0.000 1.007 102 F HN -0.259 nan 8.300 nan 0.000 0.536 103 L N 1.094 122.466 121.223 0.248 0.000 2.322 103 L HA 0.417 4.999 4.340 0.404 0.000 0.281 103 L C -0.077 176.886 176.870 0.155 0.000 1.014 103 L CA -1.074 53.922 54.840 0.260 0.000 0.815 103 L CB 2.330 44.553 42.059 0.273 0.000 1.247 103 L HN -0.198 nan 8.230 nan 0.000 0.421 104 V N 4.634 124.651 119.914 0.170 0.000 2.540 104 V HA -0.000 4.362 4.120 0.404 0.000 0.297 104 V C 0.431 176.559 176.094 0.057 0.000 1.024 104 V CA -0.004 62.369 62.300 0.121 0.000 1.105 104 V CB 0.936 32.852 31.823 0.155 0.000 0.938 104 V HN 0.732 nan 8.190 nan 0.000 0.482 105 K N 5.825 126.255 120.400 0.049 0.000 2.339 105 K HA 0.274 4.836 4.320 0.404 0.000 0.286 105 K C -0.704 175.901 176.600 0.009 0.000 1.050 105 K CA -0.686 55.612 56.287 0.020 0.000 0.956 105 K CB 0.844 33.357 32.500 0.022 0.000 0.990 105 K HN 0.641 nan 8.250 nan 0.000 0.475 106 L N 5.240 126.444 121.223 -0.031 0.000 2.281 106 L HA 0.144 4.726 4.340 0.404 0.000 0.285 106 L C 0.721 177.518 176.870 -0.123 0.000 1.074 106 L CA 0.577 55.385 54.840 -0.052 0.000 0.817 106 L CB 1.037 43.064 42.059 -0.054 0.000 1.168 106 L HN 0.780 nan 8.230 nan 0.000 0.434 107 E N 4.235 124.301 120.200 -0.223 0.000 2.110 107 E HA 0.150 4.742 4.350 0.404 0.000 0.193 107 E C -0.480 175.707 176.600 -0.689 0.000 0.950 107 E CA 0.849 56.915 56.400 -0.557 0.000 0.840 107 E CB 0.245 29.430 29.700 -0.859 0.000 0.809 107 E HN 0.450 nan 8.360 nan 0.000 0.465 108 F N 0.171 120.074 119.950 -0.078 0.000 2.603 108 F HA 0.423 5.197 4.527 0.411 0.000 0.317 108 F C -0.025 175.804 175.800 0.049 0.000 1.066 108 F CA -1.138 56.870 58.000 0.012 0.000 0.941 108 F CB 2.014 41.062 39.000 0.081 0.000 1.291 108 F HN -0.252 nan 8.300 nan 0.000 0.472 109 S N 1.975 117.887 115.700 0.353 0.000 2.543 109 S HA 0.890 5.602 4.470 0.404 0.000 0.271 109 S C -1.355 173.489 174.600 0.406 0.000 1.148 109 S CA -0.572 57.767 58.200 0.231 0.000 0.914 109 S CB 1.530 64.735 63.200 0.009 0.000 1.096 109 S HN 0.994 nan 8.310 nan 0.000 0.471 110 F N 0.098 120.274 119.950 0.377 0.000 2.926 110 F HA 0.829 5.598 4.527 0.404 0.000 0.321 110 F C -1.559 174.535 175.800 0.490 0.000 1.168 110 F CA -1.047 57.165 58.000 0.354 0.000 0.890 110 F CB 0.792 39.908 39.000 0.194 0.000 1.357 110 F HN 0.858 nan 8.300 nan 0.000 0.468 111 K N -0.173 120.575 120.400 0.580 0.000 2.466 111 K HA 0.794 5.357 4.320 0.404 0.000 0.277 111 K C -2.173 174.677 176.600 0.417 0.000 1.039 111 K CA -0.611 55.889 56.287 0.354 0.000 0.904 111 K CB 2.717 35.261 32.500 0.073 0.000 1.506 111 K HN 0.862 nan 8.250 nan 0.000 0.441 112 D N -1.363 119.192 120.400 0.258 0.000 3.057 112 D HA 0.134 5.016 4.640 0.404 0.000 0.328 112 D C 0.181 176.543 176.300 0.103 0.000 1.317 112 D CA -0.660 53.477 54.000 0.229 0.000 0.973 112 D CB 0.006 40.999 40.800 0.321 0.000 1.424 112 D HN 0.614 nan 8.370 nan 0.000 0.569 113 N N -1.149 117.605 118.700 0.090 0.000 2.137 113 N HA -0.145 4.838 4.740 0.404 0.000 0.190 113 N C 0.875 176.392 175.510 0.011 0.000 1.017 113 N CA 1.798 54.877 53.050 0.049 0.000 0.859 113 N CB 0.005 38.520 38.487 0.047 0.000 1.002 113 N HN 0.454 nan 8.380 nan 0.000 0.428 114 S N -1.745 113.952 115.700 -0.005 0.000 2.604 114 S HA 0.260 4.972 4.470 0.404 0.000 0.235 114 S C 0.012 174.510 174.600 -0.169 0.000 1.043 114 S CA -0.611 57.553 58.200 -0.061 0.000 0.997 114 S CB 0.559 63.742 63.200 -0.030 0.000 0.956 114 S HN 0.101 nan 8.310 nan 0.000 0.535 115 N N 0.933 119.493 118.700 -0.232 0.000 2.405 115 N HA 0.599 5.581 4.740 0.404 0.000 0.285 115 N C -1.607 173.457 175.510 -0.743 0.000 1.262 115 N CA -0.568 52.166 53.050 -0.526 0.000 0.773 115 N CB 1.529 39.600 38.487 -0.694 0.000 1.490 115 N HN 0.119 nan 8.380 nan 0.000 0.486 116 L N 1.357 121.996 121.223 -0.974 0.000 2.329 116 L HA 0.516 5.098 4.340 0.404 0.000 0.279 116 L C -1.131 175.129 176.870 -1.017 0.000 1.014 116 L CA -0.737 53.475 54.840 -1.046 0.000 0.814 116 L CB 0.718 41.974 42.059 -1.339 0.000 1.257 116 L HN 0.432 nan 8.230 nan 0.000 0.424 117 Y N 2.725 122.744 120.300 -0.469 0.000 2.425 117 Y HA 0.599 5.390 4.550 0.401 0.000 0.344 117 Y C -0.169 175.571 175.900 -0.266 0.000 0.969 117 Y CA -0.717 57.061 58.100 -0.536 0.000 1.052 117 Y CB 2.154 39.837 38.460 -1.294 0.000 1.215 117 Y HN 0.421 nan 8.280 nan 0.000 0.451 118 M N 4.032 123.627 119.600 -0.008 0.000 2.093 118 M HA 0.470 5.192 4.480 0.404 0.000 0.297 118 M C -1.520 174.776 176.300 -0.007 0.000 0.938 118 M CA -0.744 54.581 55.300 0.043 0.000 0.920 118 M CB 1.587 34.243 32.600 0.093 0.000 1.517 118 M HN 0.349 nan 8.290 nan 0.000 0.427 119 V N 4.693 124.606 119.914 -0.002 0.000 2.350 119 V HA 0.508 4.871 4.120 0.404 0.000 0.276 119 V C -0.140 175.943 176.094 -0.019 0.000 1.028 119 V CA -0.338 61.938 62.300 -0.039 0.000 0.860 119 V CB 1.210 32.994 31.823 -0.066 0.000 0.990 119 V HN 0.881 nan 8.190 nan 0.000 0.453 120 M N 3.079 122.720 119.600 0.068 0.000 2.777 120 M HA 0.487 5.209 4.480 0.404 0.000 0.307 120 M C 0.109 176.603 176.300 0.322 0.000 1.228 120 M CA -0.586 54.791 55.300 0.129 0.000 0.871 120 M CB 1.962 34.636 32.600 0.123 0.000 1.721 120 M HN 0.799 nan 8.290 nan 0.000 0.487 121 E N 0.179 120.560 120.200 0.302 0.000 2.390 121 E HA 0.072 4.664 4.350 0.404 0.000 0.261 121 E C -1.360 175.418 176.600 0.295 0.000 1.076 121 E CA -0.477 56.133 56.400 0.351 0.000 0.905 121 E CB 0.511 30.343 29.700 0.219 0.000 0.984 121 E HN 0.516 nan 8.360 nan 0.000 0.427 122 Y N 2.482 122.859 120.300 0.128 0.000 2.336 122 Y HA 0.308 5.110 4.550 0.421 0.000 0.335 122 Y C -0.991 174.981 175.900 0.120 0.000 1.046 122 Y CA -0.964 57.200 58.100 0.106 0.000 1.198 122 Y CB 0.868 39.373 38.460 0.076 0.000 1.182 122 Y HN 0.332 nan 8.280 nan 0.000 0.502 123 V N 7.880 127.566 119.914 -0.379 0.000 2.284 123 V HA 0.356 4.718 4.120 0.404 0.000 0.274 123 V C 0.857 176.729 176.094 -0.371 0.000 1.023 123 V CA -0.053 62.085 62.300 -0.270 0.000 0.808 123 V CB 0.257 32.075 31.823 -0.008 0.000 1.035 123 V HN 1.021 nan 8.190 nan 0.000 0.445 124 A N 3.421 125.886 122.820 -0.592 0.000 2.172 124 A HA 0.057 4.619 4.320 0.404 0.000 0.216 124 A C 2.154 179.775 177.584 0.062 0.000 1.154 124 A CA 1.433 53.304 52.037 -0.277 0.000 0.701 124 A CB -0.266 18.628 19.000 -0.176 0.000 0.789 124 A HN 0.914 nan 8.150 nan 0.000 0.465 125 G N -1.009 107.792 108.800 0.001 0.000 2.598 125 G HA2 0.380 4.582 3.960 0.404 0.000 0.215 125 G HA3 0.380 4.582 3.960 0.404 0.000 0.215 125 G C 1.048 175.940 174.900 -0.013 0.000 1.131 125 G CA 0.633 45.749 45.100 0.026 0.000 0.785 125 G HN 1.636 nan 8.290 nan 0.000 0.539 126 G N -0.293 108.327 108.800 -0.300 0.000 2.760 126 G HA2 -0.158 4.044 3.960 0.404 0.000 0.246 126 G HA3 -0.158 4.044 3.960 0.404 0.000 0.246 126 G C -0.358 174.445 174.900 -0.161 0.000 1.359 126 G CA -0.330 44.255 45.100 -0.858 0.000 0.861 126 G HN 0.525 nan 8.290 nan 0.000 0.541 127 E N -0.244 119.897 120.200 -0.097 0.000 2.366 127 E HA 0.377 4.969 4.350 0.404 0.000 0.266 127 E C 1.655 178.390 176.600 0.224 0.000 1.051 127 E CA -0.139 56.333 56.400 0.120 0.000 0.884 127 E CB 1.079 30.884 29.700 0.175 0.000 1.006 127 E HN 0.602 nan 8.360 nan 0.000 0.417 128 M N 2.758 122.490 119.600 0.221 0.000 2.279 128 M HA -0.141 4.582 4.480 0.404 0.000 0.264 128 M C 1.617 178.075 176.300 0.264 0.000 1.062 128 M CA 1.391 56.843 55.300 0.253 0.000 1.099 128 M CB -0.080 32.586 32.600 0.110 0.000 1.394 128 M HN 0.701 nan 8.290 nan 0.000 0.426 129 F N 0.886 120.883 119.950 0.079 0.000 2.091 129 F HA -0.255 4.510 4.527 0.397 0.000 0.299 129 F C 2.127 177.916 175.800 -0.019 0.000 1.103 129 F CA 2.321 60.338 58.000 0.029 0.000 1.228 129 F CB -0.563 38.454 39.000 0.029 0.000 0.984 129 F HN 0.188 nan 8.300 nan 0.000 0.477 130 S N -0.475 115.242 115.700 0.028 0.000 2.353 130 S HA -0.258 4.454 4.470 0.404 0.000 0.222 130 S C 1.640 176.035 174.600 -0.341 0.000 1.035 130 S CA 1.738 59.816 58.200 -0.203 0.000 1.025 130 S CB -0.840 62.216 63.200 -0.240 0.000 0.902 130 S HN 0.600 nan 8.310 nan 0.000 0.440 131 H N 0.860 119.901 119.070 -0.048 0.000 2.293 131 H HA -0.025 4.773 4.556 0.404 0.000 0.300 131 H C 2.153 177.448 175.328 -0.055 0.000 1.082 131 H CA 1.383 57.404 56.048 -0.046 0.000 1.308 131 H CB -0.499 29.234 29.762 -0.048 0.000 1.375 131 H HN 0.143 nan 8.280 nan 0.000 0.495 132 L N 0.993 122.225 121.223 0.016 0.000 1.997 132 L HA -0.239 4.343 4.340 0.404 0.000 0.216 132 L C 2.126 178.755 176.870 -0.401 0.000 1.074 132 L CA 1.773 56.355 54.840 -0.429 0.000 0.763 132 L CB -0.387 41.359 42.059 -0.521 0.000 0.890 132 L HN 0.131 nan 8.230 nan 0.000 0.434 133 R N -0.477 119.761 120.500 -0.436 0.000 2.070 133 R HA -0.162 4.420 4.340 0.404 0.000 0.233 133 R C 2.405 178.561 176.300 -0.239 0.000 1.137 133 R CA 1.743 57.603 56.100 -0.399 0.000 0.945 133 R CB -0.837 29.121 30.300 -0.571 0.000 0.845 133 R HN 0.485 nan 8.270 nan 0.000 0.430 134 R N 0.907 121.288 120.500 -0.198 0.000 2.083 134 R HA -0.094 4.488 4.340 0.404 0.000 0.237 134 R C 2.240 178.495 176.300 -0.075 0.000 1.137 134 R CA 1.662 57.692 56.100 -0.116 0.000 0.951 134 R CB -0.243 29.998 30.300 -0.098 0.000 0.851 134 R HN 0.189 nan 8.270 nan 0.000 0.434 135 I N -0.950 119.587 120.570 -0.055 0.000 2.617 135 I HA 0.070 4.482 4.170 0.404 0.000 0.256 135 I C 1.800 177.878 176.117 -0.065 0.000 1.167 135 I CA 0.871 62.161 61.300 -0.016 0.000 1.469 135 I CB 0.057 38.110 38.000 0.089 0.000 1.098 135 I HN 0.627 nan 8.210 nan 0.000 0.436 136 G N 1.830 110.544 108.800 -0.143 0.000 2.850 136 G HA2 -0.233 3.969 3.960 0.404 0.000 0.207 136 G HA3 -0.233 3.969 3.960 0.404 0.000 0.207 136 G C 0.484 175.252 174.900 -0.220 0.000 1.302 136 G CA 0.075 45.086 45.100 -0.149 0.000 0.832 136 G HN 0.521 nan 8.290 nan 0.000 0.543 137 R N -0.788 119.574 120.500 -0.231 0.000 2.712 137 R HA 0.694 5.276 4.340 0.404 0.000 0.272 137 R C -1.325 174.887 176.300 -0.147 0.000 1.032 137 R CA -1.077 54.847 56.100 -0.293 0.000 0.874 137 R CB 0.452 30.661 30.300 -0.151 0.000 1.256 137 R HN 0.313 nan 8.270 nan 0.000 0.468 138 F N 0.756 120.623 119.950 -0.139 0.000 2.483 138 F HA 0.442 5.210 4.527 0.402 0.000 0.329 138 F C 0.920 176.666 175.800 -0.091 0.000 1.064 138 F CA -1.275 56.600 58.000 -0.208 0.000 0.986 138 F CB 2.375 41.076 39.000 -0.498 0.000 1.218 138 F HN 0.726 nan 8.300 nan 0.000 0.484 139 S N 0.216 116.024 115.700 0.180 0.000 2.585 139 S HA 0.096 4.809 4.470 0.404 0.000 0.273 139 S C 0.706 175.370 174.600 0.106 0.000 1.339 139 S CA -0.707 57.551 58.200 0.097 0.000 1.028 139 S CB 1.178 64.410 63.200 0.054 0.000 0.906 139 S HN 0.756 nan 8.310 nan 0.000 0.528 140 E N 1.470 121.723 120.200 0.088 0.000 2.130 140 E HA -0.136 4.457 4.350 0.404 0.000 0.196 140 E C -0.756 175.835 176.600 -0.014 0.000 0.998 140 E CA 1.426 57.903 56.400 0.128 0.000 0.806 140 E CB -1.277 28.526 29.700 0.171 0.000 0.738 140 E HN 0.621 nan 8.360 nan 0.000 0.459 141 P HA -0.165 nan 4.420 nan 0.000 0.219 141 P C 1.222 178.428 177.300 -0.156 0.000 1.150 141 P CA 1.284 64.262 63.100 -0.204 0.000 0.814 141 P CB -0.067 31.520 31.700 -0.188 0.000 0.787 142 H N 0.792 119.724 119.070 -0.230 0.000 2.299 142 H HA 0.031 4.825 4.556 0.397 0.000 0.302 142 H C 1.817 176.931 175.328 -0.358 0.000 1.078 142 H CA 1.967 57.792 56.048 -0.372 0.000 1.323 142 H CB -0.801 28.759 29.762 -0.335 0.000 1.381 142 H HN -0.060 nan 8.280 nan 0.000 0.498 143 A N 1.586 124.447 122.820 0.068 0.000 1.877 143 A HA -0.162 4.400 4.320 0.404 0.000 0.216 143 A C 2.625 180.348 177.584 0.233 0.000 1.186 143 A CA 1.675 53.838 52.037 0.209 0.000 0.620 143 A CB -0.715 18.459 19.000 0.289 0.000 0.822 143 A HN 0.500 nan 8.150 nan 0.000 0.443 144 R N -1.441 119.124 120.500 0.108 0.000 2.103 144 R HA -0.222 4.360 4.340 0.404 0.000 0.242 144 R C 1.951 178.262 176.300 0.019 0.000 1.142 144 R CA 2.113 58.135 56.100 -0.130 0.000 0.960 144 R CB -0.567 29.168 30.300 -0.941 0.000 0.858 144 R HN 0.496 nan 8.270 nan 0.000 0.439 145 F N 0.751 120.563 119.950 -0.230 0.000 2.126 145 F HA -0.269 4.513 4.527 0.425 0.000 0.299 145 F C 1.532 177.263 175.800 -0.116 0.000 1.096 145 F CA 1.537 59.371 58.000 -0.277 0.000 1.255 145 F CB -0.448 38.252 39.000 -0.500 0.000 0.997 145 F HN 0.023 nan 8.300 nan 0.000 0.479 146 Y N 0.390 120.688 120.300 -0.003 0.000 2.163 146 Y HA -0.011 4.784 4.550 0.409 0.000 0.288 146 Y C 2.701 178.567 175.900 -0.057 0.000 1.136 146 Y CA 0.607 58.647 58.100 -0.100 0.000 1.147 146 Y CB -1.720 36.792 38.460 0.086 0.000 0.987 146 Y HN 0.146 nan 8.280 nan 0.000 0.509 147 A N 0.380 123.383 122.820 0.305 0.000 1.917 147 A HA -0.191 4.371 4.320 0.404 0.000 0.219 147 A C 2.545 180.341 177.584 0.353 0.000 1.182 147 A CA 2.302 54.570 52.037 0.386 0.000 0.633 147 A CB -1.303 18.095 19.000 0.663 0.000 0.819 147 A HN 0.404 nan 8.150 nan 0.000 0.448 148 A N -0.808 122.201 122.820 0.315 0.000 1.917 148 A HA -0.283 4.279 4.320 0.404 0.000 0.219 148 A C 2.116 179.816 177.584 0.193 0.000 1.182 148 A CA 1.912 54.081 52.037 0.219 0.000 0.633 148 A CB -0.650 18.226 19.000 -0.207 0.000 0.819 148 A HN 0.680 nan 8.150 nan 0.000 0.448 149 Q N -0.957 118.758 119.800 -0.140 0.000 2.124 149 Q HA -0.092 4.491 4.340 0.404 0.000 0.202 149 Q C 1.890 177.818 176.000 -0.120 0.000 0.977 149 Q CA 1.169 56.727 55.803 -0.409 0.000 0.850 149 Q CB -0.175 28.028 28.738 -0.893 0.000 0.901 149 Q HN 0.618 nan 8.270 nan 0.000 0.429 150 I N -0.286 120.221 120.570 -0.105 0.000 2.500 150 I HA -0.153 4.259 4.170 0.404 0.000 0.252 150 I C 2.173 178.138 176.117 -0.253 0.000 1.142 150 I CA 0.776 61.915 61.300 -0.269 0.000 1.451 150 I CB -0.799 36.986 38.000 -0.358 0.000 1.093 150 I HN 0.058 nan 8.210 nan 0.000 0.430 151 V N 1.239 121.197 119.914 0.074 0.000 2.261 151 V HA -0.263 4.099 4.120 0.404 0.000 0.246 151 V C 2.624 178.846 176.094 0.214 0.000 1.047 151 V CA 1.601 64.046 62.300 0.242 0.000 1.015 151 V CB -0.481 31.452 31.823 0.182 0.000 0.642 151 V HN 0.301 nan 8.190 nan 0.000 0.446 152 L N -0.455 120.923 121.223 0.259 0.000 2.079 152 L HA -0.206 4.376 4.340 0.404 0.000 0.210 152 L C 2.597 179.631 176.870 0.273 0.000 1.081 152 L CA 2.030 57.081 54.840 0.351 0.000 0.752 152 L CB -1.015 41.452 42.059 0.680 0.000 0.896 152 L HN 0.380 nan 8.230 nan 0.000 0.433 153 T N -0.479 114.250 114.554 0.291 0.000 2.788 153 T HA -0.134 4.458 4.350 0.404 0.000 0.268 153 T C 1.665 176.374 174.700 0.014 0.000 1.044 153 T CA 1.112 63.276 62.100 0.107 0.000 1.139 153 T CB -0.182 68.815 68.868 0.215 0.000 0.867 153 T HN 0.084 nan 8.240 nan 0.000 0.454 154 F N 1.485 121.300 119.950 -0.225 0.000 2.259 154 F HA 0.111 4.890 4.527 0.420 0.000 0.298 154 F C 2.410 177.919 175.800 -0.485 0.000 1.088 154 F CA 0.155 57.796 58.000 -0.598 0.000 1.358 154 F CB -0.811 37.647 39.000 -0.904 0.000 1.040 154 F HN 0.287 nan 8.300 nan 0.000 0.505 155 E N -0.773 119.476 120.200 0.081 0.000 2.077 155 E HA -0.281 4.311 4.350 0.404 0.000 0.193 155 E C 2.227 178.851 176.600 0.040 0.000 0.989 155 E CA 1.240 57.713 56.400 0.122 0.000 0.800 155 E CB -0.363 29.412 29.700 0.124 0.000 0.746 155 E HN 0.408 nan 8.360 nan 0.000 0.452 156 Y N 1.081 121.245 120.300 -0.227 0.000 2.109 156 Y HA -0.165 4.636 4.550 0.419 0.000 0.285 156 Y C 1.925 177.690 175.900 -0.226 0.000 1.131 156 Y CA 1.646 59.569 58.100 -0.296 0.000 1.121 156 Y CB -0.514 37.454 38.460 -0.820 0.000 0.987 156 Y HN -0.010 nan 8.280 nan 0.000 0.495 157 L N -0.421 120.620 121.223 -0.302 0.000 1.990 157 L HA -0.313 4.270 4.340 0.404 0.000 0.213 157 L C 2.584 179.330 176.870 -0.207 0.000 1.072 157 L CA 1.733 56.373 54.840 -0.333 0.000 0.755 157 L CB -0.959 41.035 42.059 -0.109 0.000 0.889 157 L HN 0.320 nan 8.230 nan 0.000 0.432 158 H N -0.363 118.593 119.070 -0.189 0.000 2.422 158 H HA -0.125 4.679 4.556 0.413 0.000 0.298 158 H C 2.607 177.831 175.328 -0.173 0.000 1.098 158 H CA 1.417 57.367 56.048 -0.164 0.000 1.315 158 H CB -0.539 29.189 29.762 -0.057 0.000 1.382 158 H HN 0.432 nan 8.280 nan 0.000 0.523 159 S N 0.314 115.978 115.700 -0.061 0.000 2.442 159 S HA -0.073 4.639 4.470 0.404 0.000 0.236 159 S C 1.735 176.190 174.600 -0.242 0.000 1.007 159 S CA 0.685 58.814 58.200 -0.118 0.000 0.965 159 S CB -0.517 62.627 63.200 -0.094 0.000 0.773 159 S HN 0.350 nan 8.310 nan 0.000 0.504 160 L N 1.454 122.431 121.223 -0.410 0.000 2.653 160 L HA 0.245 4.827 4.340 0.404 0.000 0.232 160 L C -0.199 176.415 176.870 -0.426 0.000 1.169 160 L CA -0.022 54.477 54.840 -0.568 0.000 0.951 160 L CB -0.576 40.801 42.059 -1.136 0.000 1.181 160 L HN 0.178 nan 8.230 nan 0.000 0.460 161 D N -0.379 119.867 120.400 -0.258 0.000 2.981 161 D HA -0.158 4.725 4.640 0.404 0.000 0.223 161 D C -0.238 175.947 176.300 -0.192 0.000 1.151 161 D CA 0.620 54.503 54.000 -0.194 0.000 0.827 161 D CB -0.796 39.900 40.800 -0.173 0.000 1.101 161 D HN 0.126 nan 8.370 nan 0.000 0.426 162 L N 0.823 121.935 121.223 -0.185 0.000 2.325 162 L HA 0.545 5.127 4.340 0.404 0.000 0.278 162 L C 0.471 177.336 176.870 -0.008 0.000 1.023 162 L CA -0.642 54.134 54.840 -0.107 0.000 0.811 162 L CB 1.635 43.611 42.059 -0.138 0.000 1.249 162 L HN -0.009 nan 8.230 nan 0.000 0.431 163 I N 2.130 122.697 120.570 -0.005 0.000 2.433 163 I HA 0.201 4.613 4.170 0.404 0.000 0.292 163 I C -0.015 176.132 176.117 0.050 0.000 1.001 163 I CA -0.759 60.533 61.300 -0.012 0.000 1.119 163 I CB 1.583 39.554 38.000 -0.049 0.000 1.289 163 I HN 0.592 nan 8.210 nan 0.000 0.438 164 Y N 6.381 126.606 120.300 -0.125 0.000 2.201 164 Y HA 0.041 4.852 4.550 0.436 0.000 0.292 164 Y C 1.604 177.476 175.900 -0.047 0.000 1.119 164 Y CA 1.208 59.228 58.100 -0.134 0.000 1.127 164 Y CB 0.233 38.597 38.460 -0.160 0.000 1.019 164 Y HN 0.603 nan 8.280 nan 0.000 0.514 165 R N -0.705 119.657 120.500 -0.230 0.000 3.922 165 R HA -0.229 4.353 4.340 0.404 0.000 0.447 165 R C -0.541 175.595 176.300 -0.274 0.000 1.035 165 R CA 1.174 57.143 56.100 -0.219 0.000 1.289 165 R CB -2.106 28.111 30.300 -0.138 0.000 1.906 165 R HN 0.390 nan 8.270 nan 0.000 0.540 166 D N 0.396 120.455 120.400 -0.567 0.000 2.908 166 D HA 0.198 5.080 4.640 0.404 0.000 0.361 166 D C -0.954 175.328 176.300 -0.030 0.000 1.416 166 D CA -0.408 53.427 54.000 -0.274 0.000 0.796 166 D CB 0.388 41.072 40.800 -0.194 0.000 1.185 166 D HN 0.039 nan 8.370 nan 0.000 0.451 167 L N 2.041 123.378 121.223 0.189 0.000 2.410 167 L HA 0.355 4.937 4.340 0.404 0.000 0.273 167 L C -0.150 176.571 176.870 -0.247 0.000 1.152 167 L CA 0.636 55.629 54.840 0.255 0.000 0.855 167 L CB 0.067 42.386 42.059 0.433 0.000 1.129 167 L HN 0.164 nan 8.230 nan 0.000 0.463 168 K N 3.193 123.440 120.400 -0.256 0.000 2.639 168 K HA 0.321 4.883 4.320 0.404 0.000 0.279 168 K C -2.950 173.603 176.600 -0.079 0.000 0.976 168 K CA -1.282 54.714 56.287 -0.485 0.000 0.861 168 K CB 0.882 33.101 32.500 -0.469 0.000 1.436 168 K HN 0.086 nan 8.250 nan 0.000 0.400 169 P HA -0.133 nan 4.420 nan 0.000 0.218 169 P C 0.476 177.887 177.300 0.185 0.000 1.148 169 P CA 1.396 64.603 63.100 0.177 0.000 0.822 169 P CB 0.187 32.063 31.700 0.293 0.000 0.784 170 E N -0.846 119.416 120.200 0.103 0.000 2.267 170 E HA -0.137 4.455 4.350 0.404 0.000 0.197 170 E C 1.284 177.916 176.600 0.054 0.000 0.998 170 E CA 0.921 57.322 56.400 0.001 0.000 0.830 170 E CB -0.615 28.980 29.700 -0.174 0.000 0.751 170 E HN 0.279 nan 8.360 nan 0.000 0.491 171 N N -0.469 118.271 118.700 0.066 0.000 2.236 171 N HA 0.045 5.027 4.740 0.404 0.000 0.196 171 N C -0.734 174.848 175.510 0.119 0.000 1.114 171 N CA 0.114 53.230 53.050 0.109 0.000 0.859 171 N CB 0.546 39.124 38.487 0.152 0.000 0.982 171 N HN 0.044 nan 8.380 nan 0.000 0.493 172 L N 1.616 122.894 121.223 0.093 0.000 2.272 172 L HA 0.388 4.970 4.340 0.404 0.000 0.289 172 L C -0.301 176.614 176.870 0.075 0.000 1.032 172 L CA -0.629 54.246 54.840 0.059 0.000 0.810 172 L CB 0.933 42.992 42.059 -0.001 0.000 1.205 172 L HN -0.140 nan 8.230 nan 0.000 0.422 173 L N 4.271 125.549 121.223 0.092 0.000 2.344 173 L HA 0.518 5.100 4.340 0.404 0.000 0.272 173 L C 0.063 176.970 176.870 0.062 0.000 1.035 173 L CA -0.388 54.515 54.840 0.106 0.000 0.807 173 L CB 1.518 43.667 42.059 0.150 0.000 1.237 173 L HN 0.280 nan 8.230 nan 0.000 0.442 174 I N 1.845 122.451 120.570 0.060 0.000 2.321 174 I HA 0.215 4.628 4.170 0.404 0.000 0.291 174 I C 0.016 176.164 176.117 0.053 0.000 0.998 174 I CA -0.761 60.566 61.300 0.046 0.000 1.227 174 I CB 1.227 39.253 38.000 0.044 0.000 1.368 174 I HN 0.608 nan 8.210 nan 0.000 0.466 175 D N 4.727 125.174 120.400 0.077 0.000 2.425 175 D HA 0.016 4.898 4.640 0.404 0.000 0.274 175 D C 0.803 177.119 176.300 0.028 0.000 1.242 175 D CA -0.346 53.688 54.000 0.056 0.000 1.060 175 D CB 0.547 41.397 40.800 0.084 0.000 1.112 175 D HN 0.517 nan 8.370 nan 0.000 0.561 176 Q N -1.447 118.363 119.800 0.015 0.000 2.226 176 Q HA -0.179 4.403 4.340 0.404 0.000 0.204 176 Q C 1.621 177.619 176.000 -0.004 0.000 0.975 176 Q CA 1.294 57.091 55.803 -0.010 0.000 0.866 176 Q CB 0.036 28.771 28.738 -0.005 0.000 0.915 176 Q HN 0.497 nan 8.270 nan 0.000 0.440 177 Q N -1.945 117.900 119.800 0.074 0.000 2.356 177 Q HA 0.134 4.716 4.340 0.404 0.000 0.205 177 Q C 0.761 176.867 176.000 0.176 0.000 0.901 177 Q CA 0.435 56.325 55.803 0.146 0.000 0.938 177 Q CB 1.019 29.903 28.738 0.244 0.000 1.081 177 Q HN 0.525 nan 8.270 nan 0.000 0.517 178 G N 0.191 109.056 108.800 0.109 0.000 2.157 178 G HA2 -0.289 3.914 3.960 0.404 0.000 0.239 178 G HA3 -0.289 3.914 3.960 0.404 0.000 0.239 178 G C -0.333 174.677 174.900 0.183 0.000 0.982 178 G CA -0.338 44.801 45.100 0.065 0.000 0.650 178 G HN 0.301 nan 8.290 nan 0.000 0.527 179 Y N -0.037 120.383 120.300 0.200 0.000 2.301 179 Y HA 0.640 5.393 4.550 0.338 0.000 0.325 179 Y C 1.448 177.396 175.900 0.080 0.000 1.203 179 Y CA -0.628 57.578 58.100 0.176 0.000 1.255 179 Y CB 0.749 39.306 38.460 0.163 0.000 1.232 179 Y HN 0.160 nan 8.280 nan 0.000 0.501 180 I N 2.652 123.282 120.570 0.100 0.000 2.764 180 I HA 0.116 4.528 4.170 0.404 0.000 0.294 180 I C -0.508 175.699 176.117 0.150 0.000 1.045 180 I CA -0.374 60.940 61.300 0.023 0.000 1.340 180 I CB 0.664 38.588 38.000 -0.126 0.000 1.436 180 I HN 0.438 nan 8.210 nan 0.000 0.567 181 Q N 4.468 124.343 119.800 0.125 0.000 2.263 181 Q HA 0.346 4.928 4.340 0.404 0.000 0.266 181 Q C -1.241 174.852 176.000 0.155 0.000 1.002 181 Q CA -0.676 55.230 55.803 0.171 0.000 0.790 181 Q CB 2.346 31.175 28.738 0.151 0.000 1.272 181 Q HN 0.307 nan 8.270 nan 0.000 0.435 182 V N 2.331 122.357 119.914 0.187 0.000 2.455 182 V HA 0.307 4.669 4.120 0.404 0.000 0.273 182 V C 0.582 176.864 176.094 0.313 0.000 1.045 182 V CA 0.246 62.644 62.300 0.164 0.000 0.976 182 V CB 1.165 33.008 31.823 0.035 0.000 0.993 182 V HN 0.744 nan 8.190 nan 0.000 0.475 183 T N 2.811 117.536 114.554 0.285 0.000 2.927 183 T HA 0.476 5.068 4.350 0.404 0.000 0.286 183 T C -0.533 174.408 174.700 0.402 0.000 1.040 183 T CA -0.202 62.113 62.100 0.358 0.000 1.010 183 T CB 1.116 70.131 68.868 0.245 0.000 1.177 183 T HN 0.913 nan 8.240 nan 0.000 0.546 184 D N 0.482 121.122 120.400 0.400 0.000 4.044 184 D HA -0.168 4.715 4.640 0.404 0.000 0.242 184 D C -0.479 175.997 176.300 0.293 0.000 1.076 184 D CA 0.568 54.739 54.000 0.285 0.000 1.171 184 D CB -1.374 39.490 40.800 0.107 0.000 0.866 184 D HN 0.499 nan 8.370 nan 0.000 0.413 185 F N 0.553 120.614 119.950 0.184 0.000 2.713 185 F HA 0.336 5.085 4.527 0.370 0.000 0.294 185 F C 2.236 178.060 175.800 0.039 0.000 1.152 185 F CA 0.017 58.135 58.000 0.197 0.000 1.385 185 F CB 0.597 39.745 39.000 0.246 0.000 0.981 185 F HN 0.419 nan 8.300 nan 0.000 0.514 186 G N -0.163 108.622 108.800 -0.025 0.000 2.462 186 G HA2 -0.250 3.952 3.960 0.404 0.000 0.220 186 G HA3 -0.250 3.952 3.960 0.404 0.000 0.220 186 G C 1.129 175.740 174.900 -0.482 0.000 1.121 186 G CA 0.866 45.817 45.100 -0.249 0.000 0.758 186 G HN 0.323 nan 8.290 nan 0.000 0.559 187 F N 0.782 120.658 119.950 -0.123 0.000 2.682 187 F HA 0.565 5.334 4.527 0.402 0.000 0.308 187 F C 1.563 177.278 175.800 -0.142 0.000 1.093 187 F CA -1.201 56.644 58.000 -0.257 0.000 1.244 187 F CB -0.069 38.745 39.000 -0.308 0.000 1.052 187 F HN 0.136 nan 8.300 nan 0.000 0.573 188 A N 1.532 124.409 122.820 0.095 0.000 2.531 188 A HA 0.321 4.883 4.320 0.404 0.000 0.236 188 A C 0.362 178.085 177.584 0.232 0.000 1.062 188 A CA 0.287 52.429 52.037 0.175 0.000 0.760 188 A CB 0.055 19.277 19.000 0.371 0.000 0.995 188 A HN 0.304 nan 8.150 nan 0.000 0.501 189 K N 1.253 121.763 120.400 0.184 0.000 2.525 189 K HA 0.404 4.966 4.320 0.404 0.000 0.254 189 K C -0.818 175.836 176.600 0.090 0.000 0.934 189 K CA -0.620 55.775 56.287 0.181 0.000 0.802 189 K CB 1.591 34.191 32.500 0.166 0.000 1.295 189 K HN 0.789 nan 8.250 nan 0.000 0.433 190 R N 3.234 123.782 120.500 0.080 0.000 2.229 190 R HA 0.455 5.037 4.340 0.404 0.000 0.328 190 R C -1.366 174.919 176.300 -0.024 0.000 1.009 190 R CA -0.430 55.622 56.100 -0.080 0.000 0.864 190 R CB 0.831 30.910 30.300 -0.370 0.000 1.085 190 R HN 0.335 nan 8.270 nan 0.000 0.453 191 V N 3.623 123.496 119.914 -0.068 0.000 2.752 191 V HA 0.327 4.690 4.120 0.404 0.000 0.302 191 V C -0.865 175.176 176.094 -0.088 0.000 1.133 191 V CA -1.138 61.127 62.300 -0.058 0.000 0.919 191 V CB 1.914 33.690 31.823 -0.077 0.000 1.026 191 V HN 0.702 nan 8.190 nan 0.000 0.429 192 K N 3.162 123.524 120.400 -0.063 0.000 2.263 192 K HA 0.748 5.310 4.320 0.404 0.000 0.272 192 K C 0.485 177.044 176.600 -0.069 0.000 1.033 192 K CA 0.259 56.506 56.287 -0.066 0.000 0.884 192 K CB 1.730 34.207 32.500 -0.039 0.000 1.107 192 K HN 1.366 nan 8.250 nan 0.000 0.460 193 G N 2.521 111.262 108.800 -0.098 0.000 2.549 193 G HA2 -0.204 3.999 3.960 0.404 0.000 0.404 193 G HA3 -0.204 3.999 3.960 0.404 0.000 0.404 193 G C -0.981 173.791 174.900 -0.212 0.000 1.292 193 G CA -0.996 44.033 45.100 -0.119 0.000 0.935 193 G HN 0.575 nan 8.290 nan 0.000 0.512 194 R N -0.707 119.607 120.500 -0.309 0.000 2.560 194 R HA 0.727 5.310 4.340 0.404 0.000 0.270 194 R C 0.272 176.129 176.300 -0.738 0.000 1.074 194 R CA 0.201 55.936 56.100 -0.609 0.000 1.140 194 R CB 1.341 31.120 30.300 -0.868 0.000 1.073 194 R HN 0.627 nan 8.270 nan 0.000 0.527 195 T N -0.024 113.919 114.554 -1.018 0.000 2.883 195 T HA 0.532 5.124 4.350 0.404 0.000 0.296 195 T C -1.410 172.678 174.700 -1.020 0.000 1.117 195 T CA -0.599 61.050 62.100 -0.753 0.000 1.006 195 T CB 0.814 69.418 68.868 -0.440 0.000 1.191 195 T HN 0.403 nan 8.240 nan 0.000 0.508 199 C N 0.741 119.869 119.300 -0.288 0.000 3.285 199 C HA 1.033 5.735 4.460 0.404 0.000 0.325 199 C C 0.336 174.980 174.990 -0.578 0.000 1.304 199 C CA 0.205 58.882 59.018 -0.569 0.000 1.319 199 C CB 1.440 28.526 27.740 -1.089 0.000 1.640 199 C HN 1.574 nan 8.230 nan 0.000 0.477 200 G N 0.980 109.442 108.800 -0.563 0.000 2.260 200 G HA2 0.476 4.678 3.960 0.404 0.000 0.250 200 G HA3 0.476 4.678 3.960 0.404 0.000 0.250 200 G C -1.014 173.862 174.900 -0.039 0.000 1.340 200 G CA 0.063 45.009 45.100 -0.257 0.000 1.056 200 G HN 1.411 nan 8.290 nan 0.000 0.471 201 T N 2.939 117.532 114.554 0.065 0.000 2.840 201 T HA 0.592 5.184 4.350 0.404 0.000 0.287 201 T C -1.404 173.436 174.700 0.233 0.000 0.991 201 T CA -0.560 61.624 62.100 0.141 0.000 0.964 201 T CB 2.374 71.313 68.868 0.119 0.000 0.954 201 T HN 0.367 nan 8.240 nan 0.000 0.438 202 P HA -0.331 nan 4.420 nan 0.000 0.224 202 P C 1.480 178.945 177.300 0.276 0.000 1.130 202 P CA 1.633 64.891 63.100 0.264 0.000 0.976 202 P CB 0.117 31.891 31.700 0.123 0.000 0.781 203 E N -1.717 118.659 120.200 0.293 0.000 2.463 203 E HA -0.183 4.409 4.350 0.404 0.000 0.201 203 E C 1.346 178.059 176.600 0.188 0.000 1.045 203 E CA 1.186 57.744 56.400 0.263 0.000 0.872 203 E CB -0.841 28.999 29.700 0.233 0.000 0.797 203 E HN 0.487 nan 8.360 nan 0.000 0.538 204 Y N 0.050 120.492 120.300 0.237 0.000 2.444 204 Y HA 0.197 4.992 4.550 0.407 0.000 0.249 204 Y C 0.633 176.679 175.900 0.245 0.000 1.134 204 Y CA -0.788 57.477 58.100 0.275 0.000 1.261 204 Y CB 0.683 39.273 38.460 0.216 0.000 1.143 204 Y HN -0.057 nan 8.280 nan 0.000 0.523 205 L N 1.314 122.672 121.223 0.224 0.000 2.462 205 L HA 0.234 4.816 4.340 0.404 0.000 0.272 205 L C 0.670 177.351 176.870 -0.315 0.000 1.166 205 L CA -0.263 54.555 54.840 -0.037 0.000 0.880 205 L CB 0.034 42.058 42.059 -0.058 0.000 1.142 205 L HN 0.124 nan 8.230 nan 0.000 0.473 206 A N 7.189 129.657 122.820 -0.587 0.000 2.366 206 A HA 0.458 5.020 4.320 0.404 0.000 0.249 206 A C -1.473 175.607 177.584 -0.840 0.000 1.084 206 A CA -0.880 50.455 52.037 -1.170 0.000 0.794 206 A CB -0.302 18.201 19.000 -0.829 0.000 1.034 206 A HN 0.723 nan 8.150 nan 0.000 0.491 207 P HA -0.191 nan 4.420 nan 0.000 0.218 207 P C 1.133 178.201 177.300 -0.387 0.000 1.149 207 P CA 1.601 64.371 63.100 -0.549 0.000 0.817 207 P CB -0.002 31.419 31.700 -0.466 0.000 0.785 208 E N 0.483 120.462 120.200 -0.368 0.000 2.153 208 E HA -0.146 4.446 4.350 0.404 0.000 0.194 208 E C 2.028 178.481 176.600 -0.244 0.000 0.988 208 E CA 1.068 57.330 56.400 -0.230 0.000 0.811 208 E CB -1.230 28.382 29.700 -0.147 0.000 0.746 208 E HN 0.284 nan 8.360 nan 0.000 0.466 209 I N 1.345 121.659 120.570 -0.425 0.000 2.110 209 I HA -0.254 4.158 4.170 0.404 0.000 0.236 209 I C 2.787 178.715 176.117 -0.314 0.000 1.068 209 I CA 1.120 62.134 61.300 -0.476 0.000 1.333 209 I CB -0.430 37.154 38.000 -0.692 0.000 1.054 209 I HN -0.042 nan 8.210 nan 0.000 0.402 210 I N 0.702 121.049 120.570 -0.371 0.000 2.236 210 I HA -0.315 4.097 4.170 0.404 0.000 0.249 210 I C 2.121 178.080 176.117 -0.263 0.000 1.102 210 I CA 1.689 62.757 61.300 -0.386 0.000 1.365 210 I CB -0.362 37.389 38.000 -0.415 0.000 1.051 210 I HN 0.241 nan 8.210 nan 0.000 0.420 211 L N -0.301 120.802 121.223 -0.200 0.000 2.591 211 L HA 0.094 4.677 4.340 0.404 0.000 0.228 211 L C 0.944 177.779 176.870 -0.058 0.000 1.133 211 L CA 0.025 54.792 54.840 -0.122 0.000 0.880 211 L CB -0.191 41.804 42.059 -0.108 0.000 1.033 211 L HN 0.130 nan 8.230 nan 0.000 0.450 212 S N -0.246 115.431 115.700 -0.039 0.000 3.682 212 S HA -0.202 4.510 4.470 0.404 0.000 0.354 212 S C 1.188 175.874 174.600 0.143 0.000 1.034 212 S CA 0.710 58.952 58.200 0.071 0.000 1.084 212 S CB -1.132 62.099 63.200 0.051 0.000 0.903 212 S HN 0.496 nan 8.310 nan 0.000 0.470 213 K N 0.822 121.277 120.400 0.091 0.000 2.400 213 K HA 0.310 4.872 4.320 0.404 0.000 0.194 213 K C 1.063 177.697 176.600 0.055 0.000 1.033 213 K CA 0.538 56.875 56.287 0.083 0.000 1.021 213 K CB 0.271 32.774 32.500 0.004 0.000 0.808 213 K HN 0.779 nan 8.250 nan 0.000 0.505 214 G N 1.591 110.359 108.800 -0.054 0.000 3.307 214 G HA2 -0.210 3.992 3.960 0.404 0.000 0.686 214 G HA3 -0.210 3.992 3.960 0.404 0.000 0.686 214 G C -0.890 173.765 174.900 -0.408 0.000 0.983 214 G CA -0.518 44.129 45.100 -0.755 0.000 0.804 214 G HN 0.275 nan 8.290 nan 0.000 0.531 215 Y N 0.511 120.484 120.300 -0.545 0.000 2.638 215 Y HA 0.864 5.655 4.550 0.402 0.000 0.339 215 Y C -0.021 175.685 175.900 -0.324 0.000 1.084 215 Y CA -1.050 56.844 58.100 -0.344 0.000 1.068 215 Y CB 1.010 39.315 38.460 -0.258 0.000 1.294 215 Y HN 0.898 nan 8.280 nan 0.000 0.480 216 N N -0.049 118.599 118.700 -0.087 0.000 3.255 216 N HA 0.244 5.226 4.740 0.404 0.000 0.359 216 N C 0.092 175.561 175.510 -0.068 0.000 1.463 216 N CA -0.549 52.416 53.050 -0.141 0.000 0.695 216 N CB 0.342 38.740 38.487 -0.148 0.000 1.581 216 N HN 0.710 nan 8.380 nan 0.000 0.622 217 K N -1.624 118.661 120.400 -0.191 0.000 2.439 217 K HA 0.293 4.855 4.320 0.404 0.000 0.197 217 K C 1.401 177.871 176.600 -0.217 0.000 1.041 217 K CA 1.025 57.080 56.287 -0.387 0.000 0.970 217 K CB -0.430 31.585 32.500 -0.808 0.000 0.773 217 K HN 0.458 nan 8.250 nan 0.000 0.479 218 A N 1.589 124.422 122.820 0.022 0.000 2.067 218 A HA -0.084 4.478 4.320 0.404 0.000 0.219 218 A C 2.345 180.064 177.584 0.226 0.000 1.158 218 A CA 1.369 53.555 52.037 0.249 0.000 0.661 218 A CB -0.876 18.234 19.000 0.183 0.000 0.801 218 A HN 0.319 nan 8.150 nan 0.000 0.452 219 V N -1.813 118.147 119.914 0.076 0.000 2.490 219 V HA -0.234 4.128 4.120 0.404 0.000 0.250 219 V C 1.710 177.868 176.094 0.106 0.000 1.061 219 V CA 2.463 64.786 62.300 0.039 0.000 1.064 219 V CB -0.873 30.876 31.823 -0.124 0.000 0.670 219 V HN 0.386 nan 8.190 nan 0.000 0.461 220 D N -0.028 120.336 120.400 -0.060 0.000 2.144 220 D HA -0.135 4.747 4.640 0.404 0.000 0.199 220 D C 1.800 178.139 176.300 0.065 0.000 0.984 220 D CA 1.859 55.733 54.000 -0.209 0.000 0.834 220 D CB -0.344 39.930 40.800 -0.877 0.000 0.955 220 D HN 0.759 nan 8.370 nan 0.000 0.465 221 W N 0.449 121.933 121.300 0.306 0.000 2.409 221 W HA -0.067 4.836 4.660 0.407 0.000 0.299 221 W C 2.429 179.175 176.519 0.379 0.000 1.203 221 W CA -0.134 57.433 57.345 0.371 0.000 1.298 221 W CB -0.695 28.952 29.460 0.311 0.000 1.127 221 W HN 0.045 nan 8.180 nan 0.000 0.528 222 W N 1.797 123.316 121.300 0.365 0.000 2.338 222 W HA -0.278 4.623 4.660 0.401 0.000 0.304 222 W C 2.049 178.729 176.519 0.269 0.000 1.212 222 W CA 2.631 60.132 57.345 0.259 0.000 1.264 222 W CB -0.887 28.665 29.460 0.153 0.000 1.142 222 W HN -0.059 nan 8.180 nan 0.000 0.512 223 A N 1.288 124.456 122.820 0.580 0.000 1.917 223 A HA -0.245 4.317 4.320 0.404 0.000 0.219 223 A C 2.289 180.153 177.584 0.467 0.000 1.182 223 A CA 1.857 54.225 52.037 0.552 0.000 0.633 223 A CB -1.297 18.027 19.000 0.540 0.000 0.819 223 A HN 0.399 nan 8.150 nan 0.000 0.448 224 L N -0.827 120.679 121.223 0.471 0.000 1.989 224 L HA -0.185 4.397 4.340 0.404 0.000 0.211 224 L C 2.754 179.783 176.870 0.264 0.000 1.071 224 L CA 1.715 56.795 54.840 0.401 0.000 0.749 224 L CB -1.070 41.304 42.059 0.527 0.000 0.890 224 L HN 0.509 nan 8.230 nan 0.000 0.431 225 G N -0.487 108.425 108.800 0.186 0.000 2.599 225 G HA2 -0.316 3.887 3.960 0.404 0.000 0.219 225 G HA3 -0.316 3.887 3.960 0.404 0.000 0.219 225 G C 1.527 176.415 174.900 -0.020 0.000 1.193 225 G CA 1.422 46.531 45.100 0.014 0.000 0.778 225 G HN 0.320 nan 8.290 nan 0.000 0.589 226 V N 0.775 120.632 119.914 -0.094 0.000 2.282 226 V HA -0.191 4.171 4.120 0.404 0.000 0.249 226 V C 2.714 178.826 176.094 0.029 0.000 1.057 226 V CA 1.788 63.983 62.300 -0.175 0.000 1.032 226 V CB -0.735 30.833 31.823 -0.426 0.000 0.645 226 V HN 0.330 nan 8.190 nan 0.000 0.447 227 L N -0.063 121.326 121.223 0.277 0.000 1.971 227 L HA -0.194 4.389 4.340 0.404 0.000 0.215 227 L C 2.249 179.254 176.870 0.225 0.000 1.072 227 L CA 2.031 57.094 54.840 0.372 0.000 0.758 227 L CB -0.561 41.711 42.059 0.355 0.000 0.889 227 L HN 0.210 nan 8.230 nan 0.000 0.433 228 I N -1.861 118.805 120.570 0.161 0.000 2.118 228 I HA -0.392 4.020 4.170 0.404 0.000 0.241 228 I C 2.415 178.525 176.117 -0.012 0.000 1.070 228 I CA 1.935 63.266 61.300 0.051 0.000 1.327 228 I CB -0.583 37.372 38.000 -0.076 0.000 1.034 228 I HN 0.379 nan 8.210 nan 0.000 0.405 229 Y N 1.634 121.863 120.300 -0.119 0.000 2.097 229 Y HA -0.332 4.458 4.550 0.401 0.000 0.282 229 Y C 2.607 178.482 175.900 -0.042 0.000 1.152 229 Y CA 2.175 60.231 58.100 -0.073 0.000 1.136 229 Y CB -0.558 37.864 38.460 -0.064 0.000 0.975 229 Y HN 0.188 nan 8.280 nan 0.000 0.498 230 E N -0.284 120.102 120.200 0.310 0.000 2.086 230 E HA -0.295 4.298 4.350 0.404 0.000 0.200 230 E C 2.167 178.769 176.600 0.004 0.000 1.012 230 E CA 2.206 58.708 56.400 0.170 0.000 0.812 230 E CB -0.283 29.527 29.700 0.184 0.000 0.743 230 E HN 0.580 nan 8.360 nan 0.000 0.453 231 M N -0.295 119.310 119.600 0.008 0.000 2.175 231 M HA -0.115 4.607 4.480 0.404 0.000 0.264 231 M C 2.384 178.601 176.300 -0.138 0.000 1.063 231 M CA 1.466 56.701 55.300 -0.107 0.000 1.119 231 M CB -0.064 32.608 32.600 0.119 0.000 1.377 231 M HN 0.209 nan 8.290 nan 0.000 0.415 232 A N -0.372 122.411 122.820 -0.062 0.000 2.072 232 A HA 0.288 4.850 4.320 0.404 0.000 0.216 232 A C 2.176 179.859 177.584 0.166 0.000 1.156 232 A CA 1.259 53.295 52.037 -0.000 0.000 0.701 232 A CB -0.379 18.511 19.000 -0.184 0.000 0.816 232 A HN 0.455 nan 8.150 nan 0.000 0.458 233 A N -2.187 120.629 122.820 -0.007 0.000 2.063 233 A HA 0.439 5.001 4.320 0.404 0.000 0.211 233 A C 1.879 179.270 177.584 -0.320 0.000 1.177 233 A CA 1.242 53.136 52.037 -0.238 0.000 0.759 233 A CB -0.426 18.063 19.000 -0.852 0.000 0.857 233 A HN 1.715 nan 8.150 nan 0.000 0.468 234 G N -1.999 106.658 108.800 -0.239 0.000 2.176 234 G HA2 -0.281 3.922 3.960 0.404 0.000 0.253 234 G HA3 -0.281 3.922 3.960 0.404 0.000 0.253 234 G C 0.090 174.949 174.900 -0.067 0.000 0.979 234 G CA 0.775 45.768 45.100 -0.179 0.000 0.641 234 G HN 1.573 nan 8.290 nan 0.000 0.530 235 Y N -1.703 118.622 120.300 0.042 0.000 2.562 235 Y HA 0.812 5.606 4.550 0.405 0.000 0.345 235 Y C -2.906 173.115 175.900 0.201 0.000 1.045 235 Y CA -3.039 55.086 58.100 0.042 0.000 1.028 235 Y CB 1.007 39.448 38.460 -0.032 0.000 1.297 235 Y HN 0.050 nan 8.280 nan 0.000 0.463 236 P HA 0.222 nan 4.420 nan 0.000 0.276 236 P C -2.231 175.068 177.300 -0.002 0.000 1.244 236 P CA -1.938 61.241 63.100 0.132 0.000 0.801 236 P CB 1.153 32.915 31.700 0.104 0.000 1.006 237 P HA -0.058 nan 4.420 nan 0.000 0.218 237 P C -0.299 176.312 177.300 -1.149 0.000 1.149 237 P CA 1.525 63.708 63.100 -1.529 0.000 0.817 237 P CB -0.029 30.320 31.700 -2.252 0.000 0.785 238 F N 0.735 120.588 119.950 -0.162 0.000 2.577 238 F HA 0.453 5.221 4.527 0.402 0.000 0.344 238 F C -0.018 175.801 175.800 0.032 0.000 1.145 238 F CA -1.353 56.582 58.000 -0.107 0.000 0.996 238 F CB 0.918 39.878 39.000 -0.067 0.000 1.248 238 F HN -0.202 nan 8.300 nan 0.000 0.447 239 F N 1.002 120.995 119.950 0.072 0.000 2.599 239 F HA 1.020 5.789 4.527 0.404 0.000 0.311 239 F C -0.824 174.982 175.800 0.009 0.000 1.076 239 F CA -1.259 56.766 58.000 0.042 0.000 0.937 239 F CB 1.651 40.673 39.000 0.037 0.000 1.282 239 F HN 0.620 nan 8.300 nan 0.000 0.460 240 A N 1.750 124.722 122.820 0.254 0.000 2.511 240 A HA 0.476 5.039 4.320 0.404 0.000 0.293 240 A C -0.839 176.827 177.584 0.137 0.000 1.098 240 A CA -0.543 51.564 52.037 0.117 0.000 0.643 240 A CB 0.663 19.653 19.000 -0.017 0.000 1.302 240 A HN 0.698 nan 8.150 nan 0.000 0.446 241 D N 0.015 120.458 120.400 0.072 0.000 2.305 241 D HA 0.337 5.219 4.640 0.404 0.000 0.206 241 D C 0.871 177.181 176.300 0.017 0.000 0.974 241 D CA 1.874 55.906 54.000 0.053 0.000 0.871 241 D CB 0.394 41.220 40.800 0.044 0.000 0.947 241 D HN 0.913 nan 8.370 nan 0.000 0.516 242 Q N 0.549 120.340 119.800 -0.016 0.000 2.292 242 Q HA 0.398 4.980 4.340 0.404 0.000 0.270 242 Q C -2.314 173.604 176.000 -0.137 0.000 1.024 242 Q CA -1.727 54.046 55.803 -0.051 0.000 0.768 242 Q CB 1.810 30.527 28.738 -0.035 0.000 1.250 242 Q HN -0.209 nan 8.270 nan 0.000 0.447 243 P HA -0.261 nan 4.420 nan 0.000 0.222 243 P C 1.191 178.003 177.300 -0.813 0.000 1.155 243 P CA 1.441 64.230 63.100 -0.519 0.000 0.890 243 P CB 0.238 31.670 31.700 -0.446 0.000 0.790 244 I N -0.555 119.778 120.570 -0.396 0.000 2.151 244 I HA -0.285 4.127 4.170 0.404 0.000 0.243 244 I C 2.372 178.410 176.117 -0.132 0.000 1.080 244 I CA 1.639 62.842 61.300 -0.162 0.000 1.339 244 I CB -1.314 36.675 38.000 -0.020 0.000 1.039 244 I HN 0.079 nan 8.210 nan 0.000 0.409 245 Q N -0.379 119.341 119.800 -0.134 0.000 2.124 245 Q HA -0.169 4.413 4.340 0.404 0.000 0.202 245 Q C 2.301 178.245 176.000 -0.093 0.000 0.977 245 Q CA 1.669 57.421 55.803 -0.085 0.000 0.850 245 Q CB -0.298 28.401 28.738 -0.065 0.000 0.901 245 Q HN 0.502 nan 8.270 nan 0.000 0.429 246 I N -0.354 120.114 120.570 -0.169 0.000 2.252 246 I HA -0.255 4.157 4.170 0.404 0.000 0.245 246 I C 1.910 178.003 176.117 -0.041 0.000 1.102 246 I CA 1.270 62.503 61.300 -0.111 0.000 1.385 246 I CB -0.429 37.486 38.000 -0.143 0.000 1.064 246 I HN 0.210 nan 8.210 nan 0.000 0.414 247 Y N 0.995 121.264 120.300 -0.052 0.000 2.151 247 Y HA -0.311 4.480 4.550 0.402 0.000 0.284 247 Y C 2.716 178.545 175.900 -0.119 0.000 1.166 247 Y CA 1.038 59.080 58.100 -0.097 0.000 1.163 247 Y CB -0.283 38.134 38.460 -0.072 0.000 0.974 247 Y HN 0.211 nan 8.280 nan 0.000 0.511 248 E N 0.689 120.933 120.200 0.074 0.000 2.085 248 E HA -0.222 4.370 4.350 0.404 0.000 0.194 248 E C 1.860 178.443 176.600 -0.028 0.000 0.994 248 E CA 1.498 57.905 56.400 0.012 0.000 0.801 248 E CB 0.028 29.730 29.700 0.003 0.000 0.743 248 E HN 0.423 nan 8.360 nan 0.000 0.453 249 K N -0.106 120.274 120.400 -0.034 0.000 2.217 249 K HA -0.034 4.529 4.320 0.404 0.000 0.202 249 K C 1.984 178.458 176.600 -0.209 0.000 1.051 249 K CA 0.763 57.039 56.287 -0.019 0.000 0.952 249 K CB 0.083 32.653 32.500 0.116 0.000 0.736 249 K HN 0.176 nan 8.250 nan 0.000 0.453 250 I N 0.850 121.185 120.570 -0.393 0.000 2.233 250 I HA -0.226 4.187 4.170 0.404 0.000 0.243 250 I C 2.234 178.149 176.117 -0.335 0.000 1.093 250 I CA 1.019 61.917 61.300 -0.671 0.000 1.380 250 I CB -0.329 37.386 38.000 -0.475 0.000 1.067 250 I HN -0.006 nan 8.210 nan 0.000 0.413 251 V N -1.414 118.375 119.914 -0.208 0.000 2.719 251 V HA -0.142 4.221 4.120 0.404 0.000 0.252 251 V C 2.617 178.665 176.094 -0.075 0.000 1.065 251 V CA 1.427 63.638 62.300 -0.147 0.000 1.086 251 V CB -1.049 30.702 31.823 -0.120 0.000 0.700 251 V HN 0.516 nan 8.190 nan 0.000 0.467 252 S N 1.709 117.376 115.700 -0.055 0.000 2.372 252 S HA -0.035 4.677 4.470 0.404 0.000 0.227 252 S C 2.034 176.647 174.600 0.021 0.000 1.044 252 S CA 2.537 60.731 58.200 -0.011 0.000 1.050 252 S CB -1.005 62.197 63.200 0.003 0.000 0.901 252 S HN 2.003 nan 8.310 nan 0.000 0.447 253 G N -0.078 108.753 108.800 0.053 0.000 2.179 253 G HA2 -0.183 4.019 3.960 0.404 0.000 0.220 253 G HA3 -0.183 4.019 3.960 0.404 0.000 0.220 253 G C -0.127 174.853 174.900 0.133 0.000 0.990 253 G CA 0.060 45.225 45.100 0.110 0.000 0.646 253 G HN 0.687 nan 8.290 nan 0.000 0.517 254 K N 0.326 120.803 120.400 0.129 0.000 2.205 254 K HA 0.671 5.233 4.320 0.404 0.000 0.279 254 K C -0.082 176.578 176.600 0.101 0.000 1.027 254 K CA -0.355 55.987 56.287 0.092 0.000 0.932 254 K CB 2.254 34.781 32.500 0.046 0.000 1.032 254 K HN 0.299 nan 8.250 nan 0.000 0.466 255 V N 1.144 121.027 119.914 -0.053 0.000 2.711 255 V HA 0.702 5.064 4.120 0.404 0.000 0.304 255 V C -0.482 175.361 176.094 -0.418 0.000 1.097 255 V CA -1.064 61.048 62.300 -0.314 0.000 0.906 255 V CB 1.417 32.973 31.823 -0.446 0.000 1.015 255 V HN 0.784 nan 8.190 nan 0.000 0.427 256 R N 2.753 122.983 120.500 -0.449 0.000 2.514 256 R HA 0.923 5.505 4.340 0.404 0.000 0.301 256 R C -1.243 174.807 176.300 -0.416 0.000 0.962 256 R CA -0.375 55.538 56.100 -0.311 0.000 0.882 256 R CB 1.225 31.437 30.300 -0.146 0.000 1.143 256 R HN 0.622 nan 8.270 nan 0.000 0.452 257 F N 1.906 121.805 119.950 -0.085 0.000 2.523 257 F HA 0.642 5.410 4.527 0.402 0.000 0.329 257 F C -1.671 173.802 175.800 -0.544 0.000 1.061 257 F CA -2.434 55.369 58.000 -0.327 0.000 0.967 257 F CB 2.181 41.029 39.000 -0.253 0.000 1.218 257 F HN 0.389 nan 8.300 nan 0.000 0.480 258 P HA 0.088 nan 4.420 nan 0.000 0.272 258 P C 0.309 177.235 177.300 -0.623 0.000 1.223 258 P CA -0.143 62.460 63.100 -0.830 0.000 0.784 258 P CB 0.781 31.631 31.700 -1.416 0.000 0.923 259 S N 0.123 115.622 115.700 -0.334 0.000 2.555 259 S HA -0.152 4.561 4.470 0.404 0.000 0.230 259 S C 1.189 175.742 174.600 -0.078 0.000 0.978 259 S CA 0.864 58.974 58.200 -0.151 0.000 0.934 259 S CB -1.145 62.023 63.200 -0.053 0.000 0.766 259 S HN 0.683 nan 8.310 nan 0.000 0.533 260 H N -1.315 117.725 119.070 -0.050 0.000 2.551 260 H HA 0.443 5.241 4.556 0.403 0.000 0.271 260 H C -0.175 175.261 175.328 0.180 0.000 0.984 260 H CA -0.951 55.123 56.048 0.044 0.000 1.164 260 H CB -0.450 29.334 29.762 0.037 0.000 1.437 260 H HN 0.234 nan 8.280 nan 0.000 0.550 261 F N 2.849 122.663 119.950 -0.228 0.000 2.484 261 F HA 0.209 4.980 4.527 0.406 0.000 0.360 261 F C 1.093 176.831 175.800 -0.103 0.000 1.101 261 F CA -1.071 56.823 58.000 -0.176 0.000 1.251 261 F CB 0.686 39.499 39.000 -0.311 0.000 1.132 261 F HN 0.299 nan 8.300 nan 0.000 0.570 262 S N 1.106 116.876 115.700 0.116 0.000 2.584 262 S HA 0.105 4.817 4.470 0.404 0.000 0.270 262 S C 1.119 175.718 174.600 -0.002 0.000 1.346 262 S CA -0.128 58.115 58.200 0.071 0.000 1.018 262 S CB 0.860 64.130 63.200 0.115 0.000 0.899 262 S HN 0.611 nan 8.310 nan 0.000 0.542 263 S N 0.870 116.572 115.700 0.003 0.000 2.402 263 S HA -0.118 4.595 4.470 0.404 0.000 0.229 263 S C 1.054 175.634 174.600 -0.033 0.000 1.021 263 S CA 0.950 59.128 58.200 -0.036 0.000 0.974 263 S CB -0.698 62.491 63.200 -0.018 0.000 0.800 263 S HN 0.785 nan 8.310 nan 0.000 0.484 264 D N 1.733 122.165 120.400 0.054 0.000 2.117 264 D HA -0.037 4.846 4.640 0.404 0.000 0.197 264 D C 1.909 178.196 176.300 -0.022 0.000 0.987 264 D CA 0.728 54.825 54.000 0.162 0.000 0.829 264 D CB -0.558 40.425 40.800 0.305 0.000 0.961 264 D HN 0.296 nan 8.370 nan 0.000 0.460 265 L N 1.783 122.870 121.223 -0.226 0.000 1.955 265 L HA -0.195 4.387 4.340 0.404 0.000 0.213 265 L C 1.903 178.391 176.870 -0.637 0.000 1.072 265 L CA 1.909 56.286 54.840 -0.771 0.000 0.755 265 L CB -0.718 40.861 42.059 -0.800 0.000 0.888 265 L HN -0.110 nan 8.230 nan 0.000 0.432 266 K N -0.678 119.411 120.400 -0.520 0.000 2.173 266 K HA -0.264 4.298 4.320 0.404 0.000 0.207 266 K C 1.850 178.134 176.600 -0.526 0.000 1.046 266 K CA 1.775 57.610 56.287 -0.753 0.000 0.929 266 K CB -0.396 31.692 32.500 -0.686 0.000 0.720 266 K HN 0.494 nan 8.250 nan 0.000 0.453 267 D N 0.819 121.043 120.400 -0.293 0.000 2.103 267 D HA -0.131 4.751 4.640 0.404 0.000 0.199 267 D C 1.817 177.988 176.300 -0.215 0.000 0.978 267 D CA 0.513 54.428 54.000 -0.143 0.000 0.829 267 D CB 0.060 40.899 40.800 0.065 0.000 0.981 267 D HN 0.040 nan 8.370 nan 0.000 0.464 268 L N 0.226 121.197 121.223 -0.420 0.000 2.017 268 L HA -0.047 4.535 4.340 0.404 0.000 0.208 268 L C 2.030 178.676 176.870 -0.373 0.000 1.073 268 L CA 1.516 55.984 54.840 -0.619 0.000 0.745 268 L CB -0.427 41.078 42.059 -0.923 0.000 0.894 268 L HN 0.154 nan 8.230 nan 0.000 0.432 269 L N -0.433 120.583 121.223 -0.345 0.000 2.275 269 L HA -0.163 4.419 4.340 0.404 0.000 0.215 269 L C 3.056 179.918 176.870 -0.013 0.000 1.119 269 L CA 1.142 55.904 54.840 -0.129 0.000 0.790 269 L CB -0.934 41.166 42.059 0.069 0.000 0.919 269 L HN 0.392 nan 8.230 nan 0.000 0.443 270 R N 0.425 120.886 120.500 -0.065 0.000 2.189 270 R HA -0.096 4.486 4.340 0.404 0.000 0.218 270 R C 1.635 177.892 176.300 -0.073 0.000 1.074 270 R CA 1.657 57.770 56.100 0.022 0.000 0.991 270 R CB -1.368 28.934 30.300 0.004 0.000 0.883 270 R HN 0.519 nan 8.270 nan 0.000 0.457 271 N N -0.386 118.187 118.700 -0.213 0.000 2.395 271 N HA 0.151 5.134 4.740 0.404 0.000 0.175 271 N C 1.630 177.064 175.510 -0.126 0.000 1.029 271 N CA 0.732 53.579 53.050 -0.338 0.000 0.897 271 N CB 0.198 38.084 38.487 -1.001 0.000 0.991 271 N HN 0.301 nan 8.380 nan 0.000 0.441 272 L N 0.254 121.441 121.223 -0.060 0.000 2.162 272 L HA 0.084 4.666 4.340 0.404 0.000 0.205 272 L C 0.647 177.514 176.870 -0.005 0.000 1.086 272 L CA 0.631 55.511 54.840 0.068 0.000 0.778 272 L CB -0.056 42.050 42.059 0.079 0.000 0.928 272 L HN 0.160 nan 8.230 nan 0.000 0.446 273 L N 0.828 121.954 121.223 -0.162 0.000 2.955 273 L HA 0.108 4.690 4.340 0.404 0.000 0.238 273 L C 0.193 177.061 176.870 -0.004 0.000 1.359 273 L CA -0.198 54.387 54.840 -0.425 0.000 1.214 273 L CB -0.470 41.287 42.059 -0.504 0.000 1.600 273 L HN 0.175 nan 8.230 nan 0.000 0.442 274 Q N 0.897 120.824 119.800 0.212 0.000 2.322 274 Q HA 0.068 4.650 4.340 0.404 0.000 0.256 274 Q C 1.032 177.281 176.000 0.415 0.000 0.960 274 Q CA -0.042 55.918 55.803 0.261 0.000 0.934 274 Q CB 2.070 30.904 28.738 0.159 0.000 1.200 274 Q HN 0.329 nan 8.270 nan 0.000 0.435 275 V N 1.087 121.214 119.914 0.354 0.000 2.594 275 V HA -0.094 4.268 4.120 0.404 0.000 0.253 275 V C 0.616 176.766 176.094 0.093 0.000 1.069 275 V CA 2.097 64.517 62.300 0.201 0.000 1.082 275 V CB -0.984 30.900 31.823 0.102 0.000 0.680 275 V HN 0.664 nan 8.190 nan 0.000 0.469 276 D N 0.496 120.963 120.400 0.111 0.000 2.441 276 D HA 0.536 5.418 4.640 0.404 0.000 0.221 276 D C 1.118 177.474 176.300 0.092 0.000 1.156 276 D CA 0.041 54.087 54.000 0.076 0.000 0.896 276 D CB 0.497 41.336 40.800 0.064 0.000 1.028 276 D HN 0.413 nan 8.370 nan 0.000 0.509 277 L N 1.037 122.302 121.223 0.070 0.000 2.211 277 L HA -0.194 4.388 4.340 0.404 0.000 0.216 277 L C 3.119 180.036 176.870 0.078 0.000 1.092 277 L CA 2.213 57.099 54.840 0.077 0.000 0.767 277 L CB -0.214 41.865 42.059 0.034 0.000 0.894 277 L HN 0.731 nan 8.230 nan 0.000 0.437 278 T N -2.446 112.146 114.554 0.064 0.000 3.148 278 T HA 0.050 4.642 4.350 0.404 0.000 0.253 278 T C 1.734 176.480 174.700 0.077 0.000 1.134 278 T CA 1.388 63.523 62.100 0.059 0.000 1.051 278 T CB -0.187 68.707 68.868 0.043 0.000 0.959 278 T HN 0.357 nan 8.240 nan 0.000 0.525 279 K N 0.554 121.014 120.400 0.100 0.000 2.464 279 K HA 0.391 4.953 4.320 0.404 0.000 0.206 279 K C 1.028 177.729 176.600 0.169 0.000 1.186 279 K CA 0.013 56.371 56.287 0.120 0.000 0.990 279 K CB 0.008 32.565 32.500 0.096 0.000 1.003 279 K HN 0.492 nan 8.250 nan 0.000 0.562 280 R N 0.994 121.600 120.500 0.177 0.000 2.504 280 R HA 0.087 4.669 4.340 0.404 0.000 0.291 280 R C -0.902 175.572 176.300 0.291 0.000 0.974 280 R CA -0.410 55.826 56.100 0.226 0.000 1.077 280 R CB -0.424 30.030 30.300 0.256 0.000 0.926 280 R HN 0.187 nan 8.270 nan 0.000 0.407 281 F N 3.105 123.077 119.950 0.036 0.000 2.595 281 F HA 0.123 4.891 4.527 0.402 0.000 0.359 281 F C 1.799 177.474 175.800 -0.208 0.000 1.147 281 F CA 1.309 59.274 58.000 -0.058 0.000 1.341 281 F CB 0.862 39.838 39.000 -0.040 0.000 1.104 281 F HN 0.860 nan 8.300 nan 0.000 0.603 282 G N 2.666 111.269 108.800 -0.328 0.000 2.299 282 G HA2 -0.335 3.867 3.960 0.404 0.000 0.237 282 G HA3 -0.335 3.867 3.960 0.404 0.000 0.237 282 G C 0.846 175.582 174.900 -0.274 0.000 1.027 282 G CA 0.284 44.927 45.100 -0.762 0.000 0.619 282 G HN 0.688 nan 8.290 nan 0.000 0.513 283 N N 0.482 119.150 118.700 -0.053 0.000 2.389 283 N HA 0.419 5.401 4.740 0.404 0.000 0.260 283 N C 0.281 175.799 175.510 0.014 0.000 1.191 283 N CA -0.129 52.943 53.050 0.037 0.000 0.885 283 N CB 0.062 38.615 38.487 0.109 0.000 1.162 283 N HN 0.437 nan 8.380 nan 0.000 0.512 284 L N 1.054 122.256 121.223 -0.034 0.000 2.286 284 L HA 0.403 4.985 4.340 0.404 0.000 0.265 284 L C 0.066 176.902 176.870 -0.056 0.000 1.012 284 L CA -1.231 53.591 54.840 -0.030 0.000 0.818 284 L CB 1.469 43.507 42.059 -0.035 0.000 1.337 284 L HN 0.094 nan 8.230 nan 0.000 0.438 285 K N 0.623 120.999 120.400 -0.040 0.000 2.416 285 K HA 0.225 4.787 4.320 0.404 0.000 0.283 285 K C -0.016 176.537 176.600 -0.078 0.000 1.037 285 K CA 0.080 56.340 56.287 -0.046 0.000 0.995 285 K CB 0.405 32.887 32.500 -0.029 0.000 0.938 285 K HN 0.678 nan 8.250 nan 0.000 0.475 286 N N 1.346 119.992 118.700 -0.090 0.000 2.978 286 N HA -0.159 4.824 4.740 0.404 0.000 0.166 286 N C 0.857 176.267 175.510 -0.167 0.000 1.243 286 N CA 0.781 53.756 53.050 -0.124 0.000 1.167 286 N CB -1.754 36.636 38.487 -0.163 0.000 1.000 286 N HN 0.878 nan 8.380 nan 0.000 0.585 287 G N 1.607 110.308 108.800 -0.165 0.000 2.648 287 G HA2 -0.456 3.746 3.960 0.404 0.000 0.357 287 G HA3 -0.456 3.746 3.960 0.404 0.000 0.357 287 G C 1.291 175.988 174.900 -0.338 0.000 1.342 287 G CA 2.616 47.592 45.100 -0.207 0.000 0.978 287 G HN 0.600 nan 8.290 nan 0.000 0.532 288 V N 0.299 120.028 119.914 -0.308 0.000 2.311 288 V HA -0.375 3.987 4.120 0.404 0.000 0.259 288 V C 2.589 178.455 176.094 -0.381 0.000 1.086 288 V CA 3.217 65.285 62.300 -0.386 0.000 1.078 288 V CB -1.113 30.611 31.823 -0.165 0.000 0.668 288 V HN 0.682 nan 8.190 nan 0.000 0.452 289 N N 0.209 118.731 118.700 -0.297 0.000 2.192 289 N HA -0.176 4.807 4.740 0.404 0.000 0.188 289 N C 1.452 176.789 175.510 -0.289 0.000 1.013 289 N CA 1.515 54.406 53.050 -0.265 0.000 0.863 289 N CB -0.411 37.964 38.487 -0.187 0.000 0.990 289 N HN 0.557 nan 8.380 nan 0.000 0.430 290 D N -0.052 120.092 120.400 -0.427 0.000 2.218 290 D HA -0.076 4.806 4.640 0.404 0.000 0.204 290 D C 1.742 177.715 176.300 -0.545 0.000 0.976 290 D CA 0.791 54.377 54.000 -0.690 0.000 0.853 290 D CB 0.028 40.046 40.800 -1.304 0.000 0.939 290 D HN 0.411 nan 8.370 nan 0.000 0.481 291 I N 0.293 120.652 120.570 -0.351 0.000 2.429 291 I HA -0.108 4.304 4.170 0.404 0.000 0.247 291 I C 2.100 178.228 176.117 0.019 0.000 1.099 291 I CA 0.450 61.724 61.300 -0.043 0.000 1.422 291 I CB -0.049 37.865 38.000 -0.144 0.000 1.112 291 I HN -0.198 nan 8.210 nan 0.000 0.430 292 K N 1.389 121.642 120.400 -0.246 0.000 2.152 292 K HA -0.146 4.417 4.320 0.404 0.000 0.206 292 K C 1.499 178.204 176.600 0.175 0.000 1.048 292 K CA 1.766 57.877 56.287 -0.294 0.000 0.933 292 K CB -0.356 31.618 32.500 -0.876 0.000 0.721 292 K HN 0.405 nan 8.250 nan 0.000 0.447 293 N N -0.391 118.379 118.700 0.118 0.000 2.446 293 N HA -0.065 4.918 4.740 0.404 0.000 0.179 293 N C 0.301 175.984 175.510 0.288 0.000 1.054 293 N CA -0.108 53.047 53.050 0.175 0.000 0.905 293 N CB -0.041 38.475 38.487 0.049 0.000 0.973 293 N HN 0.217 nan 8.380 nan 0.000 0.448 294 H N 1.293 120.559 119.070 0.327 0.000 2.998 294 H HA -0.040 4.758 4.556 0.405 0.000 0.353 294 H C 0.966 176.502 175.328 0.346 0.000 1.099 294 H CA 0.710 56.987 56.048 0.381 0.000 1.393 294 H CB 0.736 30.804 29.762 0.509 0.000 1.343 294 H HN -0.029 nan 8.280 nan 0.000 0.609 295 K N 2.719 123.166 120.400 0.077 0.000 2.152 295 K HA -0.219 4.343 4.320 0.404 0.000 0.206 295 K C 1.812 178.616 176.600 0.341 0.000 1.048 295 K CA 1.509 57.896 56.287 0.166 0.000 0.933 295 K CB -0.175 32.344 32.500 0.032 0.000 0.721 295 K HN 0.650 nan 8.250 nan 0.000 0.447 296 W N 0.690 122.239 121.300 0.415 0.000 2.342 296 W HA -0.140 4.758 4.660 0.397 0.000 0.297 296 W C 0.738 177.175 176.519 -0.136 0.000 1.213 296 W CA 1.311 58.662 57.345 0.009 0.000 1.251 296 W CB -0.049 29.253 29.460 -0.263 0.000 1.136 296 W HN -0.058 nan 8.180 nan 0.000 0.526 297 F N -0.171 119.949 119.950 0.283 0.000 2.668 297 F HA 0.324 5.091 4.527 0.401 0.000 0.297 297 F C 1.889 177.736 175.800 0.079 0.000 1.124 297 F CA 0.333 58.397 58.000 0.107 0.000 1.353 297 F CB -0.921 38.311 39.000 0.387 0.000 0.992 297 F HN -0.083 nan 8.300 nan 0.000 0.524 298 A N -0.122 122.818 122.820 0.201 0.000 2.019 298 A HA -0.167 4.395 4.320 0.404 0.000 0.219 298 A C 2.217 179.830 177.584 0.049 0.000 1.164 298 A CA 2.223 54.343 52.037 0.138 0.000 0.644 298 A CB -1.006 18.046 19.000 0.087 0.000 0.805 298 A HN 0.377 nan 8.150 nan 0.000 0.449 299 T N -2.251 112.283 114.554 -0.033 0.000 3.043 299 T HA 0.059 4.652 4.350 0.404 0.000 0.263 299 T C 0.830 175.454 174.700 -0.127 0.000 1.094 299 T CA 0.861 62.908 62.100 -0.089 0.000 1.127 299 T CB -0.493 68.286 68.868 -0.149 0.000 0.905 299 T HN 0.294 nan 8.240 nan 0.000 0.490 300 T N 3.641 118.089 114.554 -0.176 0.000 2.870 300 T HA 0.249 4.841 4.350 0.404 0.000 0.300 300 T C -0.425 174.022 174.700 -0.421 0.000 0.989 300 T CA -0.335 61.539 62.100 -0.375 0.000 1.139 300 T CB 0.812 69.294 68.868 -0.644 0.000 0.920 300 T HN 0.171 nan 8.240 nan 0.000 0.537 301 D N 2.067 122.275 120.400 -0.320 0.000 2.485 301 D HA 0.215 5.097 4.640 0.404 0.000 0.229 301 D C 0.392 176.617 176.300 -0.126 0.000 1.101 301 D CA -0.923 52.992 54.000 -0.143 0.000 0.906 301 D CB 0.154 40.934 40.800 -0.034 0.000 1.019 301 D HN 0.591 nan 8.370 nan 0.000 0.516 302 W N 3.168 124.502 121.300 0.055 0.000 2.305 302 W HA -0.244 4.648 4.660 0.388 0.000 0.308 302 W C 1.915 178.488 176.519 0.091 0.000 1.226 302 W CA 0.155 57.538 57.345 0.063 0.000 1.253 302 W CB -0.221 29.255 29.460 0.026 0.000 1.146 302 W HN 0.440 nan 8.180 nan 0.000 0.507 303 I N 0.298 121.027 120.570 0.266 0.000 2.286 303 I HA -0.232 4.180 4.170 0.404 0.000 0.248 303 I C 2.465 178.686 176.117 0.175 0.000 1.115 303 I CA 1.622 63.027 61.300 0.175 0.000 1.392 303 I CB -2.282 35.778 38.000 0.100 0.000 1.065 303 I HN 0.018 nan 8.210 nan 0.000 0.418 304 A N 1.165 124.059 122.820 0.125 0.000 1.898 304 A HA -0.129 4.433 4.320 0.404 0.000 0.216 304 A C 2.255 179.926 177.584 0.145 0.000 1.181 304 A CA 1.131 53.230 52.037 0.103 0.000 0.620 304 A CB -0.509 18.528 19.000 0.061 0.000 0.819 304 A HN 0.230 nan 8.150 nan 0.000 0.442 305 I N -1.341 119.327 120.570 0.165 0.000 2.113 305 I HA -0.228 4.184 4.170 0.404 0.000 0.238 305 I C 2.351 178.669 176.117 0.336 0.000 1.070 305 I CA 1.470 62.910 61.300 0.234 0.000 1.332 305 I CB -1.702 36.378 38.000 0.133 0.000 1.044 305 I HN 0.581 nan 8.210 nan 0.000 0.402 306 Y N 2.074 122.512 120.300 0.231 0.000 2.139 306 Y HA -0.324 4.486 4.550 0.433 0.000 0.282 306 Y C 2.552 178.373 175.900 -0.132 0.000 1.179 306 Y CA 2.082 60.232 58.100 0.082 0.000 1.161 306 Y CB -0.370 38.069 38.460 -0.035 0.000 0.970 306 Y HN 0.330 nan 8.280 nan 0.000 0.511 307 Q N 0.156 119.954 119.800 -0.004 0.000 2.472 307 Q HA -0.001 4.581 4.340 0.404 0.000 0.208 307 Q C 0.005 175.870 176.000 -0.224 0.000 0.958 307 Q CA 0.698 56.427 55.803 -0.125 0.000 0.932 307 Q CB 0.065 28.817 28.738 0.024 0.000 1.007 307 Q HN 0.429 nan 8.270 nan 0.000 0.508 308 R N -0.459 119.904 120.500 -0.228 0.000 3.332 308 R HA -0.213 4.369 4.340 0.404 0.000 0.263 308 R C 0.371 176.584 176.300 -0.145 0.000 1.053 308 R CA 0.549 56.377 56.100 -0.454 0.000 0.705 308 R CB -1.376 28.454 30.300 -0.783 0.000 1.166 308 R HN 0.102 nan 8.270 nan 0.000 0.427 309 K N -0.187 120.235 120.400 0.037 0.000 2.348 309 K HA 0.164 4.726 4.320 0.404 0.000 0.194 309 K C 0.403 177.079 176.600 0.126 0.000 1.052 309 K CA 0.235 56.560 56.287 0.062 0.000 1.004 309 K CB 0.926 33.450 32.500 0.040 0.000 0.873 309 K HN 0.032 nan 8.250 nan 0.000 0.523 310 V N 2.651 122.712 119.914 0.244 0.000 2.715 310 V HA 0.158 4.520 4.120 0.404 0.000 0.299 310 V C 0.336 176.536 176.094 0.177 0.000 1.054 310 V CA -0.157 62.273 62.300 0.217 0.000 1.077 310 V CB 0.917 32.902 31.823 0.269 0.000 0.972 310 V HN 0.337 nan 8.190 nan 0.000 0.484 311 E N 2.941 123.135 120.200 -0.010 0.000 2.259 311 E HA 0.595 5.187 4.350 0.404 0.000 0.281 311 E C 0.305 176.678 176.600 -0.378 0.000 1.037 311 E CA -0.119 56.214 56.400 -0.112 0.000 0.854 311 E CB 0.920 30.545 29.700 -0.125 0.000 1.051 311 E HN 1.292 nan 8.360 nan 0.000 0.409 312 A N 4.421 126.971 122.820 -0.451 0.000 2.488 312 A HA 0.452 5.014 4.320 0.404 0.000 0.249 312 A C -0.797 176.339 177.584 -0.747 0.000 1.083 312 A CA -0.504 50.990 52.037 -0.904 0.000 0.768 312 A CB 0.153 18.841 19.000 -0.520 0.000 1.017 312 A HN 0.639 nan 8.150 nan 0.000 0.496 313 P HA -0.094 nan 4.420 nan 0.000 0.216 313 P C 0.050 177.069 177.300 -0.469 0.000 1.150 313 P CA 1.354 64.003 63.100 -0.752 0.000 0.837 313 P CB 0.042 31.046 31.700 -1.160 0.000 0.786 314 F N -0.570 119.024 119.950 -0.593 0.000 2.574 314 F HA 0.578 5.341 4.527 0.393 0.000 0.313 314 F C -1.585 174.067 175.800 -0.246 0.000 1.130 314 F CA -1.423 56.360 58.000 -0.362 0.000 0.936 314 F CB 1.238 40.037 39.000 -0.335 0.000 1.219 314 F HN -0.410 nan 8.300 nan 0.000 0.445 315 I N 7.538 127.564 120.570 -0.908 0.000 2.406 315 I HA 0.482 4.894 4.170 0.404 0.000 0.290 315 I C -2.333 173.092 176.117 -1.152 0.000 0.999 315 I CA -2.247 58.575 61.300 -0.796 0.000 1.124 315 I CB 1.961 39.724 38.000 -0.396 0.000 1.289 315 I HN 0.378 nan 8.210 nan 0.000 0.441 316 P HA 0.397 nan 4.420 nan 0.000 0.292 316 P C -0.769 176.358 177.300 -0.288 0.000 1.287 316 P CA -0.669 62.037 63.100 -0.657 0.000 0.800 316 P CB 0.750 32.295 31.700 -0.258 0.000 0.945 317 K N 1.002 121.298 120.400 -0.172 0.000 2.234 317 K HA 0.599 5.161 4.320 0.404 0.000 0.282 317 K C -0.048 176.538 176.600 -0.024 0.000 1.039 317 K CA -0.478 55.755 56.287 -0.090 0.000 0.928 317 K CB -0.412 32.047 32.500 -0.068 0.000 1.039 317 K HN 0.520 nan 8.250 nan 0.000 0.470 318 F N 1.636 121.577 119.950 -0.015 0.000 2.424 318 F HA 0.537 5.306 4.527 0.404 0.000 0.356 318 F C 1.545 177.361 175.800 0.027 0.000 1.110 318 F CA -0.513 57.500 58.000 0.023 0.000 1.161 318 F CB -0.205 38.809 39.000 0.023 0.000 1.115 318 F HN 1.000 nan 8.300 nan 0.000 0.507 319 K N 2.050 122.476 120.400 0.044 0.000 2.097 319 K HA 0.435 4.998 4.320 0.404 0.000 0.205 319 K C 1.250 177.871 176.600 0.034 0.000 1.050 319 K CA 1.406 57.716 56.287 0.038 0.000 0.938 319 K CB -0.661 31.868 32.500 0.048 0.000 0.718 319 K HN 2.526 nan 8.250 nan 0.000 0.442 320 G N -0.950 107.875 108.800 0.041 0.000 2.451 320 G HA2 0.470 4.672 3.960 0.404 0.000 0.292 320 G HA3 0.470 4.672 3.960 0.404 0.000 0.292 320 G C -3.332 171.591 174.900 0.039 0.000 1.427 320 G CA -0.329 44.793 45.100 0.036 0.000 0.792 320 G HN 0.089 nan 8.290 nan 0.000 0.498 321 P HA 0.400 nan 4.420 nan 0.000 0.271 321 P C 0.978 178.212 177.300 -0.110 0.000 1.216 321 P CA 1.373 64.487 63.100 0.024 0.000 0.771 321 P CB 1.186 32.937 31.700 0.083 0.000 0.864 322 G N 1.617 110.231 108.800 -0.309 0.000 2.176 322 G HA2 -0.238 3.964 3.960 0.404 0.000 0.253 322 G HA3 -0.238 3.964 3.960 0.404 0.000 0.253 322 G C 0.125 174.894 174.900 -0.220 0.000 0.979 322 G CA 0.150 44.826 45.100 -0.706 0.000 0.641 322 G HN 0.701 nan 8.290 nan 0.000 0.530 323 D N 0.682 121.086 120.400 0.007 0.000 2.455 323 D HA 0.436 5.318 4.640 0.404 0.000 0.241 323 D C 1.683 178.112 176.300 0.215 0.000 1.138 323 D CA 1.223 55.281 54.000 0.097 0.000 0.877 323 D CB 0.820 41.688 40.800 0.114 0.000 1.187 323 D HN 0.412 nan 8.370 nan 0.000 0.451 324 T N -0.880 113.789 114.554 0.191 0.000 3.084 324 T HA 0.042 4.634 4.350 0.404 0.000 0.270 324 T C 1.600 176.500 174.700 0.334 0.000 1.008 324 T CA 0.365 62.649 62.100 0.307 0.000 0.900 324 T CB -0.416 68.548 68.868 0.160 0.000 1.084 324 T HN 0.268 nan 8.240 nan 0.000 0.538 325 S N 2.388 118.223 115.700 0.226 0.000 2.440 325 S HA -0.150 4.562 4.470 0.404 0.000 0.240 325 S C 1.580 176.270 174.600 0.150 0.000 1.014 325 S CA 0.943 59.241 58.200 0.163 0.000 0.980 325 S CB -0.707 62.560 63.200 0.113 0.000 0.775 325 S HN 0.596 nan 8.310 nan 0.000 0.499 326 N N 0.330 119.133 118.700 0.173 0.000 2.336 326 N HA 0.286 5.268 4.740 0.404 0.000 0.189 326 N C -0.849 174.510 175.510 -0.252 0.000 1.113 326 N CA 0.237 53.271 53.050 -0.026 0.000 0.858 326 N CB 0.089 38.528 38.487 -0.079 0.000 0.970 326 N HN 0.410 nan 8.380 nan 0.000 0.471 327 F N 0.502 120.530 119.950 0.130 0.000 2.556 327 F HA 0.320 5.083 4.527 0.392 0.000 0.327 327 F C 0.818 176.670 175.800 0.086 0.000 1.059 327 F CA -1.078 57.008 58.000 0.144 0.000 0.953 327 F CB 1.101 40.227 39.000 0.210 0.000 1.227 327 F HN -0.251 nan 8.300 nan 0.000 0.478 328 D N 0.237 120.775 120.400 0.231 0.000 2.414 328 D HA 0.185 5.067 4.640 0.404 0.000 0.251 328 D C -0.773 175.490 176.300 -0.062 0.000 1.252 328 D CA -0.034 53.967 54.000 0.001 0.000 0.999 328 D CB 0.497 41.203 40.800 -0.158 0.000 1.093 328 D HN 0.336 nan 8.370 nan 0.000 0.515 329 D N -0.475 119.797 120.400 -0.213 0.000 2.198 329 D HA 0.370 5.252 4.640 0.404 0.000 0.247 329 D C -0.613 175.453 176.300 -0.390 0.000 1.010 329 D CA -0.176 53.736 54.000 -0.147 0.000 0.880 329 D CB 1.150 41.929 40.800 -0.036 0.000 1.209 329 D HN 0.257 nan 8.370 nan 0.000 0.451 330 Y N -0.635 119.694 120.300 0.049 0.000 2.524 330 Y HA 0.391 5.182 4.550 0.402 0.000 0.347 330 Y C 0.841 176.757 175.900 0.027 0.000 1.005 330 Y CA -1.049 57.072 58.100 0.035 0.000 1.025 330 Y CB 0.934 39.412 38.460 0.030 0.000 1.275 330 Y HN 0.377 nan 8.280 nan 0.000 0.460 331 E N 1.588 121.896 120.200 0.180 0.000 2.384 331 E HA 0.167 4.759 4.350 0.404 0.000 0.266 331 E C -0.584 176.074 176.600 0.097 0.000 1.012 331 E CA -0.539 55.925 56.400 0.107 0.000 0.901 331 E CB 0.209 29.957 29.700 0.081 0.000 0.967 331 E HN 0.527 nan 8.360 nan 0.000 0.435 332 E N 1.747 121.989 120.200 0.071 0.000 1.996 332 E HA 0.408 5.001 4.350 0.404 0.000 0.280 332 E C 0.435 177.060 176.600 0.041 0.000 1.092 332 E CA 0.135 56.568 56.400 0.055 0.000 0.862 332 E CB 0.150 29.880 29.700 0.051 0.000 1.066 332 E HN 0.778 nan 8.360 nan 0.000 0.396 333 E N 2.090 122.310 120.200 0.033 0.000 2.369 333 E HA 0.436 5.028 4.350 0.404 0.000 0.255 333 E C 0.194 176.809 176.600 0.026 0.000 1.172 333 E CA -0.119 56.297 56.400 0.026 0.000 0.932 333 E CB 0.225 29.935 29.700 0.017 0.000 1.040 333 E HN 0.630 nan 8.360 nan 0.000 0.454 334 E N 0.358 120.573 120.200 0.026 0.000 2.183 334 E HA 0.572 5.164 4.350 0.404 0.000 0.271 334 E C -0.226 176.395 176.600 0.034 0.000 0.919 334 E CA -0.735 55.683 56.400 0.031 0.000 0.781 334 E CB 0.816 30.534 29.700 0.031 0.000 1.140 334 E HN 0.608 nan 8.360 nan 0.000 0.402 335 I N 1.610 122.208 120.570 0.047 0.000 2.578 335 I HA 0.408 4.820 4.170 0.404 0.000 0.286 335 I C 1.253 177.406 176.117 0.060 0.000 1.126 335 I CA 0.164 61.502 61.300 0.062 0.000 1.380 335 I CB 0.303 38.368 38.000 0.107 0.000 1.408 335 I HN 0.721 nan 8.210 nan 0.000 0.532 336 R N 6.070 126.598 120.500 0.046 0.000 2.229 336 R HA 0.731 5.313 4.340 0.404 0.000 0.328 336 R C -0.758 175.570 176.300 0.047 0.000 1.009 336 R CA -0.460 55.664 56.100 0.040 0.000 0.864 336 R CB 0.838 31.153 30.300 0.025 0.000 1.085 336 R HN 0.485 nan 8.270 nan 0.000 0.453 340 N N 1.761 120.474 118.700 0.021 0.000 2.321 340 N HA 0.634 5.616 4.740 0.404 0.000 0.299 340 N C -0.145 175.380 175.510 0.025 0.000 1.048 340 N CA 0.091 53.154 53.050 0.021 0.000 0.836 340 N CB 0.982 39.479 38.487 0.017 0.000 1.269 340 N HN 1.078 nan 8.380 nan 0.000 0.486 341 E N 0.796 121.014 120.200 0.029 0.000 2.392 341 E HA 0.236 4.828 4.350 0.404 0.000 0.264 341 E C -0.856 175.763 176.600 0.032 0.000 1.024 341 E CA -0.039 56.382 56.400 0.034 0.000 0.903 341 E CB 0.496 30.222 29.700 0.043 0.000 0.963 341 E HN 0.283 nan 8.360 nan 0.000 0.432 342 K N 2.348 122.767 120.400 0.032 0.000 2.182 342 K HA 0.249 4.811 4.320 0.404 0.000 0.262 342 K C -0.856 175.789 176.600 0.076 0.000 0.957 342 K CA -0.899 55.410 56.287 0.037 0.000 0.842 342 K CB 1.294 33.804 32.500 0.015 0.000 1.099 342 K HN 0.728 nan 8.250 nan 0.000 0.438 343 C N 2.561 121.915 119.300 0.089 0.000 2.862 343 C HA -0.136 4.566 4.460 0.404 0.000 0.237 343 C C 1.770 176.865 174.990 0.174 0.000 1.339 343 C CA 0.393 59.490 59.018 0.132 0.000 2.397 343 C CB -2.349 25.535 27.740 0.240 0.000 1.520 343 C HN 1.028 nan 8.230 nan 0.000 0.423 344 G N 0.853 109.713 108.800 0.099 0.000 2.394 344 G HA2 0.113 4.315 3.960 0.404 0.000 0.214 344 G HA3 0.113 4.315 3.960 0.404 0.000 0.214 344 G C 1.561 176.505 174.900 0.072 0.000 1.176 344 G CA 1.380 46.542 45.100 0.102 0.000 0.786 344 G HN 0.979 nan 8.290 nan 0.000 0.533 345 K N 0.779 121.189 120.400 0.017 0.000 2.147 345 K HA -0.022 4.541 4.320 0.404 0.000 0.205 345 K C 2.187 178.736 176.600 -0.086 0.000 1.049 345 K CA 2.013 58.287 56.287 -0.022 0.000 0.936 345 K CB -0.624 31.857 32.500 -0.032 0.000 0.722 345 K HN 0.441 nan 8.250 nan 0.000 0.446 346 E N -0.777 119.320 120.200 -0.172 0.000 2.153 346 E HA -0.002 4.590 4.350 0.404 0.000 0.194 346 E C 0.780 176.988 176.600 -0.654 0.000 0.988 346 E CA 1.272 57.398 56.400 -0.456 0.000 0.811 346 E CB -0.132 29.180 29.700 -0.647 0.000 0.746 346 E HN 0.715 nan 8.360 nan 0.000 0.466 347 F N -0.643 119.305 119.950 -0.002 0.000 2.791 347 F HA 0.196 4.965 4.527 0.403 0.000 0.308 347 F C 1.788 177.633 175.800 0.076 0.000 1.138 347 F CA -0.266 57.751 58.000 0.029 0.000 1.294 347 F CB 0.422 39.402 39.000 -0.032 0.000 0.975 347 F HN -0.093 nan 8.300 nan 0.000 0.512 348 T N 0.426 115.065 114.554 0.141 0.000 2.699 348 T HA -0.281 4.312 4.350 0.404 0.000 0.268 348 T C 1.972 176.748 174.700 0.126 0.000 1.036 348 T CA 2.390 64.558 62.100 0.113 0.000 1.147 348 T CB -0.120 68.774 68.868 0.045 0.000 0.862 348 T HN 0.626 nan 8.240 nan 0.000 0.446 349 E N -1.112 119.158 120.200 0.116 0.000 2.435 349 E HA 0.041 4.633 4.350 0.404 0.000 0.195 349 E C 0.823 177.495 176.600 0.120 0.000 1.029 349 E CA -0.327 56.121 56.400 0.080 0.000 0.865 349 E CB -0.289 29.422 29.700 0.018 0.000 0.833 349 E HN 0.561 nan 8.360 nan 0.000 0.510 350 F N 0.000 120.005 119.950 0.092 0.000 2.286 350 F HA 0.000 4.768 4.527 0.402 0.000 0.279 350 F CA 0.000 58.054 58.000 0.091 0.000 1.383 350 F CB 0.000 39.075 39.000 0.124 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574