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 3ku4_1_B DATA FIRST_RESID 15 DATA SEQUENCE NDLVQLCNPH IAAMKEDILY HFSLSTSTHD FPAMFGDVKF VCVGGSPSRM DATA SEQUENCE KAFIKYVAME LGFAHPGADY PNICEGTDRY AMFKVGPVLS VSHGMGVPSI DATA SEQUENCE AIMLHELIKL LYHAHCSGVT LIRIGTSGGI GLEPGSVVIT RQAVDPCFKP DATA SEQUENCE EFEQIVLGKR EVRNTDLDEQ LVQELARCSA ELGEFPTVVG NTMCTLDFYE DATA SEQUENCE GQGRLDGALC SYTEKDKQDY LRAAYAAGIR NIEMEASVFA AMCNACGLRA DATA SEQUENCE AVVCVTLLNR LEGDQISSPH DVLAEYQQRP QRLVGQFIKK RLM 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.512 175.510 0.004 0.000 1.280 15 N CA 0.000 53.050 53.050 0.001 0.000 0.885 15 N CB 0.000 38.487 38.487 0.001 0.000 1.341 16 D N 0.597 121.000 120.400 0.006 0.000 2.341 16 D HA 0.123 4.815 4.640 0.087 0.000 0.245 16 D C 0.278 176.589 176.300 0.017 0.000 1.106 16 D CA -0.179 53.827 54.000 0.011 0.000 0.905 16 D CB 1.057 41.862 40.800 0.009 0.000 1.202 16 D HN 0.222 nan 8.370 nan 0.000 0.426 17 L N 2.242 123.483 121.223 0.029 0.000 2.456 17 L HA 0.032 4.424 4.340 0.087 0.000 0.272 17 L C -0.325 176.579 176.870 0.057 0.000 1.189 17 L CA -0.031 54.839 54.840 0.050 0.000 0.846 17 L CB 0.796 42.895 42.059 0.067 0.000 1.111 17 L HN 0.122 nan 8.230 nan 0.000 0.475 18 V N 5.848 125.801 119.914 0.065 0.000 2.529 18 V HA 0.110 4.282 4.120 0.087 0.000 0.292 18 V C 0.357 176.529 176.094 0.130 0.000 1.028 18 V CA -0.267 62.073 62.300 0.066 0.000 1.074 18 V CB 0.411 32.268 31.823 0.056 0.000 0.958 18 V HN 0.728 nan 8.190 nan 0.000 0.481 19 Q N 4.377 124.213 119.800 0.061 0.000 2.297 19 Q HA 0.642 5.034 4.340 0.087 0.000 0.268 19 Q C -0.604 175.339 176.000 -0.096 0.000 1.045 19 Q CA -0.706 55.115 55.803 0.031 0.000 0.861 19 Q CB 2.692 31.437 28.738 0.011 0.000 1.344 19 Q HN 0.569 nan 8.270 nan 0.000 0.452 20 L N -0.267 120.812 121.223 -0.239 0.000 2.387 20 L HA 0.463 4.855 4.340 0.087 0.000 0.266 20 L C 0.064 176.831 176.870 -0.172 0.000 1.059 20 L CA -0.773 53.904 54.840 -0.271 0.000 0.801 20 L CB 1.145 42.922 42.059 -0.470 0.000 1.223 20 L HN 0.630 nan 8.230 nan 0.000 0.456 21 C N 1.437 120.660 119.300 -0.129 0.000 2.429 21 C HA 0.326 4.838 4.460 0.087 0.000 0.310 21 C C 0.249 175.203 174.990 -0.060 0.000 1.446 21 C CA -0.327 58.642 59.018 -0.082 0.000 1.747 21 C CB -1.735 25.971 27.740 -0.057 0.000 2.865 21 C HN 0.653 nan 8.230 nan 0.000 0.554 22 N N 1.160 119.807 118.700 -0.089 0.000 2.664 22 N HA 0.214 5.006 4.740 0.087 0.000 0.268 22 N C -1.601 173.864 175.510 -0.075 0.000 1.222 22 N CA -1.135 51.895 53.050 -0.034 0.000 0.805 22 N CB 1.645 40.140 38.487 0.012 0.000 1.399 22 N HN -0.020 nan 8.380 nan 0.000 0.547 23 P HA -0.133 nan 4.420 nan 0.000 0.221 23 P C 0.504 177.705 177.300 -0.165 0.000 1.145 23 P CA 1.256 64.255 63.100 -0.168 0.000 0.795 23 P CB 0.331 31.892 31.700 -0.232 0.000 0.775 24 H N -0.755 118.291 119.070 -0.041 0.000 2.423 24 H HA -0.027 4.581 4.556 0.087 0.000 0.297 24 H C 2.093 177.411 175.328 -0.017 0.000 1.075 24 H CA 0.690 56.725 56.048 -0.021 0.000 1.342 24 H CB -0.309 29.445 29.762 -0.014 0.000 1.395 24 H HN 0.044 nan 8.280 nan 0.000 0.530 25 I N 0.645 121.251 120.570 0.059 0.000 2.202 25 I HA -0.187 4.035 4.170 0.087 0.000 0.242 25 I C 2.561 178.725 176.117 0.077 0.000 1.091 25 I CA 1.244 62.563 61.300 0.032 0.000 1.368 25 I CB -1.383 36.554 38.000 -0.104 0.000 1.058 25 I HN 0.279 nan 8.210 nan 0.000 0.410 26 A N 0.722 123.567 122.820 0.041 0.000 2.019 26 A HA -0.038 4.334 4.320 0.087 0.000 0.219 26 A C 2.320 179.961 177.584 0.095 0.000 1.164 26 A CA 1.633 53.741 52.037 0.119 0.000 0.644 26 A CB -0.596 18.466 19.000 0.102 0.000 0.805 26 A HN 0.418 nan 8.150 nan 0.000 0.449 27 A N -1.168 121.690 122.820 0.063 0.000 2.238 27 A HA 0.424 4.796 4.320 0.087 0.000 0.208 27 A C 0.927 178.551 177.584 0.067 0.000 1.177 27 A CA -0.082 51.988 52.037 0.055 0.000 0.804 27 A CB -0.395 18.627 19.000 0.036 0.000 0.823 27 A HN 0.525 nan 8.150 nan 0.000 0.482 28 M N -0.348 119.300 119.600 0.079 0.000 2.216 28 M HA 0.222 4.754 4.480 0.087 0.000 0.356 28 M C 0.887 177.219 176.300 0.053 0.000 1.205 28 M CA -0.537 54.803 55.300 0.067 0.000 1.122 28 M CB 1.410 34.051 32.600 0.068 0.000 1.571 28 M HN -0.082 nan 8.290 nan 0.000 0.464 29 K N 1.221 121.644 120.400 0.040 0.000 2.057 29 K HA -0.019 4.353 4.320 0.087 0.000 0.206 29 K C 0.278 176.886 176.600 0.013 0.000 1.050 29 K CA 1.272 57.577 56.287 0.029 0.000 0.935 29 K CB 0.127 32.643 32.500 0.027 0.000 0.715 29 K HN 0.601 nan 8.250 nan 0.000 0.439 30 E N 0.410 120.615 120.200 0.008 0.000 2.256 30 E HA 0.124 4.526 4.350 0.087 0.000 0.268 30 E C -1.632 174.943 176.600 -0.041 0.000 0.877 30 E CA -0.535 55.852 56.400 -0.021 0.000 0.757 30 E CB 1.439 31.138 29.700 -0.001 0.000 1.183 30 E HN -0.100 nan 8.360 nan 0.000 0.418 31 D N 4.611 124.941 120.400 -0.117 0.000 2.414 31 D HA 0.327 5.019 4.640 0.087 0.000 0.232 31 D C -0.842 175.344 176.300 -0.190 0.000 1.070 31 D CA -0.409 53.509 54.000 -0.137 0.000 0.839 31 D CB 0.661 41.396 40.800 -0.107 0.000 1.079 31 D HN 0.394 nan 8.370 nan 0.000 0.521 32 I N 4.143 124.558 120.570 -0.259 0.000 2.331 32 I HA 0.201 4.423 4.170 0.087 0.000 0.292 32 I C 0.151 175.902 176.117 -0.610 0.000 0.998 32 I CA -0.793 60.290 61.300 -0.361 0.000 1.267 32 I CB 1.387 39.169 38.000 -0.363 0.000 1.386 32 I HN 0.236 nan 8.210 nan 0.000 0.476 33 L N 7.457 128.500 121.223 -0.299 0.000 2.356 33 L HA 0.170 4.562 4.340 0.087 0.000 0.282 33 L C 0.387 177.128 176.870 -0.216 0.000 1.132 33 L CA -0.363 54.314 54.840 -0.272 0.000 0.923 33 L CB -0.287 41.738 42.059 -0.056 0.000 1.278 33 L HN 0.652 nan 8.230 nan 0.000 0.436 34 Y N 0.720 120.993 120.300 -0.044 0.000 2.224 34 Y HA -0.210 4.391 4.550 0.084 0.000 0.289 34 Y C 2.439 178.241 175.900 -0.163 0.000 1.146 34 Y CA 1.222 59.250 58.100 -0.121 0.000 1.182 34 Y CB -0.417 37.907 38.460 -0.227 0.000 0.983 34 Y HN 0.569 nan 8.280 nan 0.000 0.524 35 H N -2.032 117.121 119.070 0.138 0.000 2.482 35 H HA 0.046 4.660 4.556 0.098 0.000 0.286 35 H C 1.785 177.349 175.328 0.394 0.000 1.017 35 H CA 0.949 57.140 56.048 0.239 0.000 1.322 35 H CB -0.357 29.567 29.762 0.270 0.000 1.426 35 H HN 0.413 nan 8.280 nan 0.000 0.546 36 F N 0.739 120.807 119.950 0.196 0.000 2.558 36 F HA -0.035 4.543 4.527 0.084 0.000 0.298 36 F C 1.349 177.180 175.800 0.051 0.000 1.119 36 F CA -0.120 57.941 58.000 0.102 0.000 1.451 36 F CB 0.309 39.320 39.000 0.018 0.000 1.091 36 F HN -0.088 nan 8.300 nan 0.000 0.563 37 S N 1.380 117.215 115.700 0.225 0.000 3.628 37 S HA -0.181 4.341 4.470 0.087 0.000 0.373 37 S C -0.499 174.144 174.600 0.072 0.000 0.968 37 S CA -0.097 58.181 58.200 0.131 0.000 1.215 37 S CB -1.329 61.946 63.200 0.125 0.000 0.912 37 S HN 0.165 nan 8.310 nan 0.000 0.495 38 L N 1.499 122.751 121.223 0.048 0.000 2.362 38 L HA 0.825 5.217 4.340 0.087 0.000 0.271 38 L C 0.112 177.056 176.870 0.125 0.000 1.002 38 L CA -0.097 54.663 54.840 -0.134 0.000 0.818 38 L CB 1.860 43.818 42.059 -0.168 0.000 1.298 38 L HN 0.324 nan 8.230 nan 0.000 0.420 39 S N -0.682 115.191 115.700 0.289 0.000 2.548 39 S HA 0.441 4.963 4.470 0.087 0.000 0.286 39 S C 0.977 175.864 174.600 0.478 0.000 1.098 39 S CA 0.171 58.557 58.200 0.309 0.000 0.930 39 S CB 1.368 64.683 63.200 0.191 0.000 1.070 39 S HN 0.815 nan 8.310 nan 0.000 0.480 40 T N 1.057 115.741 114.554 0.216 0.000 2.849 40 T HA -0.117 4.285 4.350 0.087 0.000 0.270 40 T C 1.804 176.587 174.700 0.138 0.000 1.066 40 T CA 1.783 63.948 62.100 0.109 0.000 1.130 40 T CB -0.710 67.962 68.868 -0.327 0.000 0.864 40 T HN 0.763 nan 8.240 nan 0.000 0.481 41 S N 1.397 117.159 115.700 0.104 0.000 2.478 41 S HA -0.016 4.506 4.470 0.087 0.000 0.222 41 S C 2.059 176.697 174.600 0.063 0.000 1.008 41 S CA 0.707 58.948 58.200 0.068 0.000 0.928 41 S CB -0.691 62.534 63.200 0.041 0.000 0.781 41 S HN 0.755 nan 8.310 nan 0.000 0.518 42 T N -1.949 112.666 114.554 0.102 0.000 2.990 42 T HA 0.333 4.735 4.350 0.087 0.000 0.250 42 T C -0.047 174.491 174.700 -0.270 0.000 1.041 42 T CA -0.133 61.935 62.100 -0.054 0.000 1.010 42 T CB -0.243 68.596 68.868 -0.048 0.000 1.003 42 T HN 0.501 nan 8.240 nan 0.000 0.499 43 H N 0.627 119.727 119.070 0.051 0.000 2.679 43 H HA 0.555 5.164 4.556 0.088 0.000 0.360 43 H C -1.372 173.969 175.328 0.022 0.000 1.105 43 H CA -0.994 55.030 56.048 -0.040 0.000 1.196 43 H CB 1.441 31.085 29.762 -0.198 0.000 1.636 43 H HN -0.026 nan 8.280 nan 0.000 0.531 44 D N 3.186 123.617 120.400 0.053 0.000 2.483 44 D HA 0.028 4.721 4.640 0.087 0.000 0.220 44 D C 0.352 176.687 176.300 0.058 0.000 1.173 44 D CA -0.000 54.047 54.000 0.080 0.000 0.964 44 D CB -0.125 40.683 40.800 0.015 0.000 1.046 44 D HN 0.375 nan 8.370 nan 0.000 0.517 45 F N 3.052 123.052 119.950 0.083 0.000 2.069 45 F HA -0.101 4.477 4.527 0.085 0.000 0.298 45 F C -0.507 175.360 175.800 0.113 0.000 1.113 45 F CA 1.041 59.142 58.000 0.170 0.000 1.214 45 F CB -1.503 37.634 39.000 0.229 0.000 0.978 45 F HN 0.389 nan 8.300 nan 0.000 0.474 46 P HA -0.229 nan 4.420 nan 0.000 0.215 46 P C 1.517 178.867 177.300 0.082 0.000 1.157 46 P CA 2.494 65.703 63.100 0.182 0.000 0.874 46 P CB -0.272 31.536 31.700 0.180 0.000 0.790 47 A N -1.270 121.565 122.820 0.026 0.000 1.933 47 A HA -0.189 4.183 4.320 0.087 0.000 0.218 47 A C 2.144 179.642 177.584 -0.144 0.000 1.175 47 A CA 1.964 53.978 52.037 -0.039 0.000 0.628 47 A CB -1.345 17.630 19.000 -0.042 0.000 0.814 47 A HN 0.142 nan 8.150 nan 0.000 0.444 48 M N -2.556 116.853 119.600 -0.317 0.000 2.287 48 M HA 0.127 4.659 4.480 0.087 0.000 0.266 48 M C 0.886 176.761 176.300 -0.708 0.000 1.079 48 M CA 1.319 56.189 55.300 -0.716 0.000 1.146 48 M CB -0.001 31.771 32.600 -1.381 0.000 1.374 48 M HN 0.457 nan 8.290 nan 0.000 0.435 49 F N -1.810 118.159 119.950 0.031 0.000 2.798 49 F HA 0.370 4.951 4.527 0.090 0.000 0.328 49 F C 2.035 177.872 175.800 0.061 0.000 1.098 49 F CA -0.381 57.647 58.000 0.047 0.000 1.172 49 F CB -0.392 38.651 39.000 0.071 0.000 1.072 49 F HN 0.056 nan 8.300 nan 0.000 0.555 50 G N 0.987 109.899 108.800 0.188 0.000 2.475 50 G HA2 -0.292 3.720 3.960 0.087 0.000 0.220 50 G HA3 -0.292 3.720 3.960 0.087 0.000 0.220 50 G C 1.189 176.159 174.900 0.116 0.000 1.125 50 G CA 1.562 46.754 45.100 0.155 0.000 0.755 50 G HN 0.434 nan 8.290 nan 0.000 0.565 51 D N 0.099 120.560 120.400 0.101 0.000 2.328 51 D HA 0.072 4.764 4.640 0.087 0.000 0.221 51 D C 0.690 177.031 176.300 0.069 0.000 1.072 51 D CA -0.375 53.670 54.000 0.075 0.000 0.850 51 D CB -0.322 40.521 40.800 0.071 0.000 0.922 51 D HN 0.107 nan 8.370 nan 0.000 0.516 52 V N 1.368 121.340 119.914 0.096 0.000 2.529 52 V HA 0.020 4.192 4.120 0.087 0.000 0.292 52 V C 1.255 177.336 176.094 -0.022 0.000 1.028 52 V CA 0.279 62.625 62.300 0.077 0.000 1.074 52 V CB 1.342 33.240 31.823 0.125 0.000 0.958 52 V HN 0.072 nan 8.190 nan 0.000 0.481 53 K N 3.601 123.921 120.400 -0.133 0.000 2.435 53 K HA 0.296 4.669 4.320 0.087 0.000 0.199 53 K C -0.293 175.899 176.600 -0.681 0.000 1.153 53 K CA 0.544 56.553 56.287 -0.463 0.000 0.974 53 K CB 0.715 32.771 32.500 -0.739 0.000 0.997 53 K HN 0.538 nan 8.250 nan 0.000 0.547 54 F N 0.938 120.964 119.950 0.126 0.000 2.507 54 F HA 0.342 4.920 4.527 0.085 0.000 0.328 54 F C -0.175 175.715 175.800 0.150 0.000 1.136 54 F CA -1.168 56.932 58.000 0.167 0.000 0.930 54 F CB 1.924 41.051 39.000 0.213 0.000 1.166 54 F HN -0.454 nan 8.300 nan 0.000 0.436 55 V N 3.033 123.114 119.914 0.279 0.000 2.326 55 V HA 0.252 4.424 4.120 0.087 0.000 0.281 55 V C -0.515 175.664 176.094 0.141 0.000 1.015 55 V CA -0.770 61.637 62.300 0.180 0.000 0.823 55 V CB 1.359 33.252 31.823 0.118 0.000 1.009 55 V HN 0.948 nan 8.190 nan 0.000 0.436 56 C N 7.201 126.536 119.300 0.059 0.000 2.319 56 C HA 0.855 5.367 4.460 0.087 0.000 0.335 56 C C 0.146 175.041 174.990 -0.158 0.000 1.274 56 C CA -0.229 58.687 59.018 -0.170 0.000 1.806 56 C CB 0.256 27.599 27.740 -0.661 0.000 2.329 56 C HN 0.865 nan 8.230 nan 0.000 0.524 57 V N 4.444 124.266 119.914 -0.153 0.000 3.001 57 V HA 1.095 5.267 4.120 0.087 0.000 0.314 57 V C -0.090 175.918 176.094 -0.143 0.000 1.099 57 V CA 0.302 62.558 62.300 -0.074 0.000 0.989 57 V CB 1.413 33.285 31.823 0.081 0.000 1.040 57 V HN 1.332 nan 8.190 nan 0.000 0.434 58 G N 0.737 109.402 108.800 -0.224 0.000 2.550 58 G HA2 0.574 4.586 3.960 0.087 0.000 0.293 58 G HA3 0.574 4.586 3.960 0.087 0.000 0.293 58 G C 0.322 174.670 174.900 -0.920 0.000 1.402 58 G CA 0.009 44.859 45.100 -0.417 0.000 0.784 58 G HN 1.276 nan 8.290 nan 0.000 0.482 59 G N -0.043 108.363 108.800 -0.657 0.000 2.484 59 G HA2 0.253 4.265 3.960 0.087 0.000 0.215 59 G HA3 0.253 4.265 3.960 0.087 0.000 0.215 59 G C 1.142 175.871 174.900 -0.284 0.000 1.219 59 G CA 1.984 46.777 45.100 -0.512 0.000 0.791 59 G HN 1.706 nan 8.290 nan 0.000 0.550 60 S N 0.105 115.705 115.700 -0.166 0.000 2.593 60 S HA 0.549 5.071 4.470 0.087 0.000 0.297 60 S C -1.864 172.729 174.600 -0.012 0.000 1.112 60 S CA -1.299 56.856 58.200 -0.073 0.000 1.043 60 S CB 2.679 65.847 63.200 -0.052 0.000 1.054 60 S HN -0.053 nan 8.310 nan 0.000 0.516 61 P HA -0.141 nan 4.420 nan 0.000 0.215 61 P C 1.815 179.204 177.300 0.149 0.000 1.153 61 P CA 1.813 65.011 63.100 0.163 0.000 0.853 61 P CB -0.169 31.622 31.700 0.153 0.000 0.788 62 S N -0.174 115.562 115.700 0.061 0.000 2.368 62 S HA -0.203 4.319 4.470 0.087 0.000 0.225 62 S C 2.157 176.754 174.600 -0.005 0.000 1.030 62 S CA 0.999 59.209 58.200 0.017 0.000 0.999 62 S CB -1.079 62.124 63.200 0.005 0.000 0.844 62 S HN 0.040 nan 8.310 nan 0.000 0.459 63 R N 0.319 120.814 120.500 -0.009 0.000 2.081 63 R HA -0.030 4.362 4.340 0.087 0.000 0.235 63 R C 1.916 178.230 176.300 0.022 0.000 1.131 63 R CA 1.747 57.836 56.100 -0.018 0.000 0.960 63 R CB -0.265 30.001 30.300 -0.056 0.000 0.856 63 R HN 0.372 nan 8.270 nan 0.000 0.436 64 M N 0.380 120.015 119.600 0.057 0.000 2.388 64 M HA -0.001 4.531 4.480 0.087 0.000 0.265 64 M C 1.966 178.318 176.300 0.087 0.000 1.088 64 M CA 1.160 56.546 55.300 0.143 0.000 1.134 64 M CB -0.580 32.140 32.600 0.201 0.000 1.384 64 M HN 0.106 nan 8.290 nan 0.000 0.447 65 K N 0.738 121.040 120.400 -0.163 0.000 2.062 65 K HA 0.006 4.378 4.320 0.087 0.000 0.205 65 K C 1.987 178.395 176.600 -0.320 0.000 1.051 65 K CA 1.266 57.155 56.287 -0.663 0.000 0.941 65 K CB 0.062 32.160 32.500 -0.669 0.000 0.719 65 K HN 0.180 nan 8.250 nan 0.000 0.440 66 A N 0.700 123.440 122.820 -0.133 0.000 1.933 66 A HA -0.151 4.221 4.320 0.087 0.000 0.218 66 A C 1.978 179.551 177.584 -0.018 0.000 1.175 66 A CA 1.250 53.246 52.037 -0.068 0.000 0.628 66 A CB -0.782 18.200 19.000 -0.029 0.000 0.814 66 A HN 0.535 nan 8.150 nan 0.000 0.444 67 F N 0.009 119.902 119.950 -0.096 0.000 2.075 67 F HA -0.167 4.414 4.527 0.091 0.000 0.297 67 F C 1.884 177.649 175.800 -0.058 0.000 1.113 67 F CA 1.914 59.890 58.000 -0.039 0.000 1.218 67 F CB -0.214 38.772 39.000 -0.024 0.000 0.984 67 F HN 0.199 nan 8.300 nan 0.000 0.472 68 I N 0.944 121.425 120.570 -0.148 0.000 2.226 68 I HA -0.272 3.950 4.170 0.087 0.000 0.245 68 I C 2.241 177.990 176.117 -0.613 0.000 1.100 68 I CA 1.608 62.692 61.300 -0.360 0.000 1.374 68 I CB -0.584 37.289 38.000 -0.211 0.000 1.057 68 I HN 0.092 nan 8.210 nan 0.000 0.413 69 K N -0.912 119.146 120.400 -0.570 0.000 2.032 69 K HA -0.267 4.105 4.320 0.087 0.000 0.209 69 K C 2.251 178.661 176.600 -0.317 0.000 1.048 69 K CA 2.122 58.103 56.287 -0.511 0.000 0.927 69 K CB -0.556 31.801 32.500 -0.238 0.000 0.712 69 K HN 0.378 nan 8.250 nan 0.000 0.441 70 Y N 1.598 121.690 120.300 -0.347 0.000 2.114 70 Y HA -0.252 4.350 4.550 0.087 0.000 0.284 70 Y C 2.042 177.750 175.900 -0.319 0.000 1.143 70 Y CA 1.629 59.564 58.100 -0.275 0.000 1.135 70 Y CB -0.345 37.976 38.460 -0.232 0.000 0.980 70 Y HN -0.075 nan 8.280 nan 0.000 0.499 71 V N -0.918 118.685 119.914 -0.520 0.000 2.548 71 V HA -0.074 4.098 4.120 0.087 0.000 0.249 71 V C 2.351 178.231 176.094 -0.355 0.000 1.055 71 V CA 1.479 63.469 62.300 -0.517 0.000 1.065 71 V CB -1.795 29.677 31.823 -0.586 0.000 0.681 71 V HN 0.442 nan 8.190 nan 0.000 0.462 72 A N 0.405 123.019 122.820 -0.344 0.000 1.883 72 A HA -0.180 4.192 4.320 0.087 0.000 0.217 72 A C 2.320 179.851 177.584 -0.088 0.000 1.186 72 A CA 2.591 54.532 52.037 -0.160 0.000 0.624 72 A CB -0.602 18.264 19.000 -0.224 0.000 0.822 72 A HN 0.552 nan 8.150 nan 0.000 0.444 73 M N -0.971 118.509 119.600 -0.200 0.000 2.086 73 M HA -0.146 4.386 4.480 0.087 0.000 0.261 73 M C 2.069 178.235 176.300 -0.224 0.000 1.067 73 M CA 1.476 56.662 55.300 -0.189 0.000 1.116 73 M CB -0.353 32.120 32.600 -0.213 0.000 1.348 73 M HN 0.377 nan 8.290 nan 0.000 0.407 74 E N 0.198 120.181 120.200 -0.362 0.000 2.150 74 E HA -0.098 4.305 4.350 0.087 0.000 0.193 74 E C 1.909 178.413 176.600 -0.160 0.000 0.985 74 E CA 1.060 57.275 56.400 -0.309 0.000 0.814 74 E CB -0.194 29.235 29.700 -0.450 0.000 0.752 74 E HN 0.539 nan 8.360 nan 0.000 0.466 75 L N -0.600 120.570 121.223 -0.087 0.000 2.558 75 L HA 0.082 4.474 4.340 0.087 0.000 0.225 75 L C 1.360 178.193 176.870 -0.061 0.000 1.128 75 L CA 0.565 55.420 54.840 0.025 0.000 0.868 75 L CB 0.027 42.243 42.059 0.262 0.000 1.006 75 L HN 0.263 nan 8.230 nan 0.000 0.454 76 G N -0.877 107.867 108.800 -0.094 0.000 2.175 76 G HA2 -0.314 3.698 3.960 0.087 0.000 0.244 76 G HA3 -0.314 3.698 3.960 0.087 0.000 0.244 76 G C 0.507 175.247 174.900 -0.267 0.000 0.982 76 G CA 0.015 45.003 45.100 -0.186 0.000 0.641 76 G HN 0.277 nan 8.290 nan 0.000 0.527 77 F N 1.676 121.527 119.950 -0.164 0.000 2.615 77 F HA 0.535 5.114 4.527 0.088 0.000 0.297 77 F C 2.095 177.618 175.800 -0.462 0.000 1.124 77 F CA 0.580 58.444 58.000 -0.227 0.000 1.451 77 F CB 0.207 39.152 39.000 -0.093 0.000 1.103 77 F HN 0.385 nan 8.300 nan 0.000 0.569 78 A N 0.241 122.971 122.820 -0.151 0.000 2.477 78 A HA 0.276 4.648 4.320 0.087 0.000 0.246 78 A C -0.552 176.851 177.584 -0.301 0.000 1.078 78 A CA 0.109 52.077 52.037 -0.115 0.000 0.770 78 A CB -0.188 18.808 19.000 -0.005 0.000 1.011 78 A HN 0.261 nan 8.150 nan 0.000 0.494 79 H N 2.143 121.261 119.070 0.081 0.000 2.667 79 H HA 0.472 5.080 4.556 0.087 0.000 0.353 79 H C -2.687 172.642 175.328 0.003 0.000 1.072 79 H CA -1.940 54.123 56.048 0.025 0.000 1.214 79 H CB 1.524 31.291 29.762 0.009 0.000 1.600 79 H HN 0.492 nan 8.280 nan 0.000 0.527 80 P HA 0.289 nan 4.420 nan 0.000 0.292 80 P C 0.226 177.549 177.300 0.037 0.000 1.287 80 P CA -0.566 62.570 63.100 0.061 0.000 0.800 80 P CB 1.241 32.970 31.700 0.048 0.000 0.945 81 G N 1.704 110.512 108.800 0.013 0.000 3.565 81 G HA2 0.547 4.559 3.960 0.087 0.000 0.346 81 G HA3 0.547 4.559 3.960 0.087 0.000 0.346 81 G C -0.155 174.727 174.900 -0.030 0.000 1.363 81 G CA -0.398 44.704 45.100 0.002 0.000 1.134 81 G HN 0.676 nan 8.290 nan 0.000 0.471 82 A N 1.749 124.533 122.820 -0.060 0.000 2.271 82 A HA 0.757 5.129 4.320 0.087 0.000 0.288 82 A C -0.366 177.052 177.584 -0.278 0.000 1.094 82 A CA -0.455 51.499 52.037 -0.138 0.000 0.828 82 A CB 1.307 20.230 19.000 -0.129 0.000 1.091 82 A HN 0.531 nan 8.150 nan 0.000 0.493 83 D N -1.765 118.453 120.400 -0.302 0.000 2.423 83 D HA 0.550 5.242 4.640 0.087 0.000 0.235 83 D C -1.615 174.394 176.300 -0.485 0.000 1.011 83 D CA -0.260 53.533 54.000 -0.345 0.000 0.963 83 D CB 0.862 41.611 40.800 -0.085 0.000 1.349 83 D HN 0.361 nan 8.370 nan 0.000 0.508 84 Y N 1.515 121.836 120.300 0.035 0.000 2.593 84 Y HA 0.344 4.947 4.550 0.087 0.000 0.331 84 Y C -1.781 174.247 175.900 0.213 0.000 0.986 84 Y CA -1.971 56.184 58.100 0.092 0.000 1.262 84 Y CB 0.625 39.108 38.460 0.037 0.000 1.098 84 Y HN 0.109 nan 8.280 nan 0.000 0.506 85 P HA 0.009 nan 4.420 nan 0.000 0.274 85 P C -0.351 177.143 177.300 0.324 0.000 1.237 85 P CA -0.446 62.815 63.100 0.267 0.000 0.793 85 P CB 1.095 32.872 31.700 0.128 0.000 0.977 86 N N 1.146 119.979 118.700 0.221 0.000 2.483 86 N HA 0.037 4.829 4.740 0.087 0.000 0.264 86 N C 0.820 176.268 175.510 -0.103 0.000 1.197 86 N CA 0.213 53.192 53.050 -0.118 0.000 0.927 86 N CB -0.255 38.187 38.487 -0.075 0.000 1.065 86 N HN 0.304 nan 8.380 nan 0.000 0.461 87 I N 0.886 121.338 120.570 -0.196 0.000 3.645 87 I HA 0.069 4.291 4.170 0.087 0.000 0.300 87 I C 0.512 176.561 176.117 -0.114 0.000 1.260 87 I CA -0.107 61.136 61.300 -0.096 0.000 1.365 87 I CB 0.130 38.109 38.000 -0.035 0.000 1.077 87 I HN 0.368 nan 8.210 nan 0.000 0.439 88 C N 1.679 120.867 119.300 -0.187 0.000 2.689 88 C HA 0.041 4.553 4.460 0.087 0.000 0.409 88 C C 1.611 176.587 174.990 -0.023 0.000 1.293 88 C CA 0.110 59.053 59.018 -0.126 0.000 2.136 88 C CB 0.075 27.727 27.740 -0.147 0.000 2.719 88 C HN 0.459 nan 8.230 nan 0.000 0.644 89 E N 0.226 120.449 120.200 0.039 0.000 2.641 89 E HA 0.171 4.573 4.350 0.087 0.000 0.224 89 E C 1.033 177.689 176.600 0.094 0.000 0.951 89 E CA -0.022 56.417 56.400 0.065 0.000 1.102 89 E CB 0.721 30.470 29.700 0.081 0.000 1.091 89 E HN 0.876 nan 8.360 nan 0.000 0.507 90 G N 0.763 109.645 108.800 0.136 0.000 3.271 90 G HA2 0.069 4.081 3.960 0.087 0.000 0.174 90 G HA3 0.069 4.081 3.960 0.087 0.000 0.174 90 G C 0.014 174.999 174.900 0.141 0.000 1.385 90 G CA -0.169 45.025 45.100 0.156 0.000 0.979 90 G HN 0.057 nan 8.290 nan 0.000 0.610 91 T N 0.600 115.263 114.554 0.181 0.000 2.940 91 T HA 0.154 4.556 4.350 0.087 0.000 0.309 91 T C 1.285 176.014 174.700 0.049 0.000 1.056 91 T CA 0.663 62.825 62.100 0.103 0.000 1.137 91 T CB 0.672 69.600 68.868 0.100 0.000 0.976 91 T HN 0.489 nan 8.240 nan 0.000 0.547 92 D N 3.907 124.306 120.400 -0.001 0.000 2.371 92 D HA -0.057 4.635 4.640 0.087 0.000 0.221 92 D C 1.814 178.069 176.300 -0.075 0.000 0.986 92 D CA 0.576 54.567 54.000 -0.014 0.000 0.899 92 D CB -0.148 40.651 40.800 -0.001 0.000 0.902 92 D HN 0.540 nan 8.370 nan 0.000 0.530 93 R N -0.667 119.711 120.500 -0.204 0.000 2.105 93 R HA -0.097 4.295 4.340 0.087 0.000 0.239 93 R C 0.144 176.270 176.300 -0.290 0.000 1.135 93 R CA 0.901 56.780 56.100 -0.368 0.000 0.967 93 R CB -0.217 29.618 30.300 -0.776 0.000 0.861 93 R HN 0.368 nan 8.270 nan 0.000 0.442 94 Y N -0.251 120.100 120.300 0.085 0.000 2.334 94 Y HA 0.505 5.099 4.550 0.073 0.000 0.336 94 Y C 0.060 175.915 175.900 -0.076 0.000 0.960 94 Y CA -1.148 56.986 58.100 0.056 0.000 1.164 94 Y CB 1.638 40.242 38.460 0.240 0.000 1.155 94 Y HN -0.027 nan 8.280 nan 0.000 0.478 95 A N 4.782 127.591 122.820 -0.017 0.000 2.354 95 A HA 0.903 5.275 4.320 0.087 0.000 0.321 95 A C -1.034 176.271 177.584 -0.466 0.000 1.125 95 A CA -0.916 50.975 52.037 -0.243 0.000 0.799 95 A CB 1.911 20.821 19.000 -0.151 0.000 1.293 95 A HN 0.822 nan 8.150 nan 0.000 0.452 96 M N 1.674 120.784 119.600 -0.817 0.000 2.277 96 M HA 0.667 5.199 4.480 0.087 0.000 0.282 96 M C -2.324 173.468 176.300 -0.846 0.000 1.074 96 M CA -0.255 54.642 55.300 -0.672 0.000 0.954 96 M CB 1.212 33.520 32.600 -0.486 0.000 1.672 96 M HN 0.642 nan 8.290 nan 0.000 0.471 97 F N 3.146 123.117 119.950 0.035 0.000 2.563 97 F HA 0.692 5.271 4.527 0.086 0.000 0.316 97 F C -0.315 175.538 175.800 0.089 0.000 1.076 97 F CA -0.843 57.203 58.000 0.076 0.000 0.921 97 F CB 1.764 40.808 39.000 0.074 0.000 1.209 97 F HN 0.332 nan 8.300 nan 0.000 0.462 98 K N 2.213 122.777 120.400 0.273 0.000 2.565 98 K HA 0.621 4.993 4.320 0.087 0.000 0.249 98 K C -2.176 174.494 176.600 0.118 0.000 0.958 98 K CA -0.468 55.927 56.287 0.180 0.000 0.806 98 K CB 2.394 35.005 32.500 0.184 0.000 1.194 98 K HN 0.600 nan 8.250 nan 0.000 0.434 99 V N 4.214 124.128 119.914 0.000 0.000 2.569 99 V HA 0.591 4.763 4.120 0.087 0.000 0.301 99 V C 0.544 176.370 176.094 -0.447 0.000 1.044 99 V CA 0.893 63.087 62.300 -0.177 0.000 0.874 99 V CB 0.953 32.658 31.823 -0.196 0.000 1.002 99 V HN 1.090 nan 8.190 nan 0.000 0.424 100 G N 8.362 116.831 108.800 -0.552 0.000 2.651 100 G HA2 -0.221 3.791 3.960 0.087 0.000 0.315 100 G HA3 -0.221 3.791 3.960 0.087 0.000 0.315 100 G C -1.427 173.396 174.900 -0.129 0.000 1.258 100 G CA 0.522 45.319 45.100 -0.504 0.000 1.002 100 G HN 0.779 nan 8.290 nan 0.000 0.551 101 P HA 0.355 nan 4.420 nan 0.000 0.261 101 P C -0.070 177.348 177.300 0.196 0.000 1.352 101 P CA 0.289 63.458 63.100 0.115 0.000 0.891 101 P CB 0.298 32.116 31.700 0.196 0.000 1.383 102 V N 1.713 121.710 119.914 0.138 0.000 2.384 102 V HA 0.318 4.490 4.120 0.087 0.000 0.287 102 V C -0.012 176.194 176.094 0.187 0.000 1.020 102 V CA -0.826 61.607 62.300 0.222 0.000 0.850 102 V CB 1.876 33.791 31.823 0.154 0.000 0.987 102 V HN -0.066 nan 8.190 nan 0.000 0.436 103 L N 4.429 125.784 121.223 0.220 0.000 2.322 103 L HA 0.727 5.119 4.340 0.087 0.000 0.281 103 L C -0.005 176.982 176.870 0.194 0.000 1.014 103 L CA 0.397 55.344 54.840 0.179 0.000 0.815 103 L CB 2.038 44.166 42.059 0.114 0.000 1.247 103 L HN 0.658 nan 8.230 nan 0.000 0.421 104 S N 4.085 119.914 115.700 0.214 0.000 2.498 104 S HA 0.844 5.366 4.470 0.087 0.000 0.317 104 S C -1.254 173.426 174.600 0.133 0.000 1.090 104 S CA -0.484 57.857 58.200 0.235 0.000 1.089 104 S CB 0.862 64.327 63.200 0.442 0.000 0.997 104 S HN 0.428 nan 8.310 nan 0.000 0.470 105 V N 4.518 124.457 119.914 0.042 0.000 2.577 105 V HA 0.547 4.719 4.120 0.087 0.000 0.303 105 V C 0.107 176.201 176.094 0.001 0.000 1.042 105 V CA -0.993 61.291 62.300 -0.028 0.000 0.872 105 V CB 1.770 33.552 31.823 -0.069 0.000 0.998 105 V HN 0.950 nan 8.190 nan 0.000 0.423 106 S N 2.425 118.132 115.700 0.012 0.000 2.565 106 S HA 0.384 4.906 4.470 0.087 0.000 0.274 106 S C 0.569 175.256 174.600 0.144 0.000 1.309 106 S CA -0.214 57.977 58.200 -0.014 0.000 1.043 106 S CB 0.460 63.664 63.200 0.007 0.000 0.939 106 S HN 1.032 nan 8.310 nan 0.000 0.504 107 H N 0.814 119.993 119.070 0.182 0.000 2.893 107 H HA 0.407 5.016 4.556 0.089 0.000 0.270 107 H C 0.964 176.456 175.328 0.273 0.000 1.095 107 H CA -0.392 55.834 56.048 0.296 0.000 1.186 107 H CB -0.407 29.439 29.762 0.140 0.000 1.562 107 H HN 1.073 nan 8.280 nan 0.000 0.536 108 G N 2.026 110.920 108.800 0.156 0.000 2.750 108 G HA2 -0.300 3.712 3.960 0.087 0.000 0.228 108 G HA3 -0.300 3.712 3.960 0.087 0.000 0.228 108 G C -0.387 174.627 174.900 0.189 0.000 1.367 108 G CA -0.056 45.099 45.100 0.092 0.000 0.871 108 G HN 0.460 nan 8.290 nan 0.000 0.560 109 M N 1.287 120.938 119.600 0.085 0.000 2.157 109 M HA 0.562 5.094 4.480 0.087 0.000 0.354 109 M C 0.679 177.024 176.300 0.075 0.000 1.170 109 M CA 0.966 56.310 55.300 0.073 0.000 1.060 109 M CB 0.472 33.072 32.600 0.000 0.000 1.615 109 M HN 2.873 nan 8.290 nan 0.000 0.460 110 G N 2.618 111.461 108.800 0.072 0.000 2.675 110 G HA2 -0.127 3.885 3.960 0.087 0.000 0.686 110 G HA3 -0.127 3.885 3.960 0.087 0.000 0.686 110 G C -0.059 174.868 174.900 0.044 0.000 1.215 110 G CA -0.611 44.523 45.100 0.055 0.000 0.777 110 G HN 0.645 nan 8.290 nan 0.000 0.638 111 V N 2.032 121.974 119.914 0.047 0.000 2.250 111 V HA -0.199 3.973 4.120 0.087 0.000 0.253 111 V C 0.740 176.868 176.094 0.057 0.000 1.065 111 V CA 3.174 65.500 62.300 0.044 0.000 1.039 111 V CB -1.180 30.720 31.823 0.129 0.000 0.647 111 V HN 0.704 nan 8.190 nan 0.000 0.446 112 P HA -0.137 nan 4.420 nan 0.000 0.215 112 P C 2.119 179.465 177.300 0.076 0.000 1.153 112 P CA 2.050 65.195 63.100 0.076 0.000 0.853 112 P CB -0.130 31.611 31.700 0.069 0.000 0.788 113 S N -1.103 114.655 115.700 0.097 0.000 2.356 113 S HA -0.136 4.386 4.470 0.087 0.000 0.223 113 S C 1.864 176.603 174.600 0.232 0.000 1.032 113 S CA 0.901 59.206 58.200 0.175 0.000 1.005 113 S CB -0.952 62.341 63.200 0.155 0.000 0.867 113 S HN 0.007 nan 8.310 nan 0.000 0.449 114 I N 0.955 121.595 120.570 0.116 0.000 2.353 114 I HA -0.059 4.163 4.170 0.087 0.000 0.248 114 I C 2.359 178.465 176.117 -0.018 0.000 1.119 114 I CA 1.138 62.448 61.300 0.016 0.000 1.417 114 I CB -0.513 37.300 38.000 -0.310 0.000 1.078 114 I HN 0.388 nan 8.210 nan 0.000 0.421 115 A N 1.357 124.172 122.820 -0.008 0.000 1.908 115 A HA -0.217 4.155 4.320 0.087 0.000 0.218 115 A C 2.170 179.800 177.584 0.077 0.000 1.181 115 A CA 1.583 53.629 52.037 0.016 0.000 0.627 115 A CB -0.731 18.314 19.000 0.075 0.000 0.818 115 A HN 0.464 nan 8.150 nan 0.000 0.445 116 I N -0.635 119.946 120.570 0.017 0.000 2.179 116 I HA -0.236 3.986 4.170 0.087 0.000 0.242 116 I C 2.630 178.594 176.117 -0.255 0.000 1.088 116 I CA 1.651 62.885 61.300 -0.109 0.000 1.357 116 I CB -0.915 36.939 38.000 -0.243 0.000 1.051 116 I HN 0.416 nan 8.210 nan 0.000 0.409 117 M N 0.479 119.884 119.600 -0.326 0.000 2.108 117 M HA -0.218 4.315 4.480 0.087 0.000 0.261 117 M C 2.317 178.528 176.300 -0.148 0.000 1.066 117 M CA 1.848 56.909 55.300 -0.399 0.000 1.107 117 M CB -0.563 31.903 32.600 -0.222 0.000 1.356 117 M HN 0.168 nan 8.290 nan 0.000 0.406 118 L N -1.021 120.147 121.223 -0.092 0.000 2.056 118 L HA -0.245 4.147 4.340 0.087 0.000 0.207 118 L C 2.330 179.100 176.870 -0.168 0.000 1.078 118 L CA 1.301 56.079 54.840 -0.105 0.000 0.749 118 L CB -0.970 41.001 42.059 -0.147 0.000 0.901 118 L HN 0.367 nan 8.230 nan 0.000 0.433 119 H N -0.168 118.818 119.070 -0.141 0.000 2.319 119 H HA -0.189 4.414 4.556 0.078 0.000 0.299 119 H C 2.226 177.450 175.328 -0.172 0.000 1.092 119 H CA 1.924 57.889 56.048 -0.139 0.000 1.302 119 H CB 0.141 29.830 29.762 -0.121 0.000 1.373 119 H HN 0.344 nan 8.280 nan 0.000 0.497 120 E N -0.286 119.813 120.200 -0.168 0.000 2.158 120 E HA -0.094 4.308 4.350 0.087 0.000 0.191 120 E C 1.977 178.496 176.600 -0.134 0.000 0.982 120 E CA 0.567 56.766 56.400 -0.334 0.000 0.823 120 E CB 0.053 29.207 29.700 -0.910 0.000 0.766 120 E HN 0.260 nan 8.360 nan 0.000 0.468 121 L N 1.050 122.273 121.223 -0.000 0.000 2.056 121 L HA -0.090 4.302 4.340 0.087 0.000 0.207 121 L C 1.989 178.883 176.870 0.040 0.000 1.078 121 L CA 1.435 56.373 54.840 0.164 0.000 0.749 121 L CB -0.117 42.038 42.059 0.161 0.000 0.901 121 L HN 0.054 nan 8.230 nan 0.000 0.433 122 I N -0.565 119.990 120.570 -0.025 0.000 2.315 122 I HA -0.270 3.952 4.170 0.087 0.000 0.248 122 I C 2.355 178.446 176.117 -0.044 0.000 1.117 122 I CA 1.198 62.466 61.300 -0.053 0.000 1.404 122 I CB -0.345 37.587 38.000 -0.113 0.000 1.071 122 I HN 0.261 nan 8.210 nan 0.000 0.419 123 K N 0.662 121.028 120.400 -0.056 0.000 2.097 123 K HA -0.167 4.205 4.320 0.087 0.000 0.205 123 K C 2.174 178.760 176.600 -0.024 0.000 1.050 123 K CA 1.175 57.407 56.287 -0.091 0.000 0.938 123 K CB -0.286 32.170 32.500 -0.073 0.000 0.718 123 K HN 0.296 nan 8.250 nan 0.000 0.442 124 L N 1.467 122.745 121.223 0.092 0.000 2.013 124 L HA -0.229 4.163 4.340 0.087 0.000 0.212 124 L C 2.079 179.038 176.870 0.149 0.000 1.073 124 L CA 1.441 56.415 54.840 0.224 0.000 0.753 124 L CB -0.198 41.984 42.059 0.204 0.000 0.890 124 L HN 0.147 nan 8.230 nan 0.000 0.432 125 L N -1.434 119.822 121.223 0.054 0.000 2.093 125 L HA -0.241 4.151 4.340 0.087 0.000 0.208 125 L C 2.554 179.436 176.870 0.021 0.000 1.085 125 L CA 1.525 56.392 54.840 0.046 0.000 0.755 125 L CB -0.904 41.169 42.059 0.022 0.000 0.904 125 L HN 0.370 nan 8.230 nan 0.000 0.435 126 Y N 0.746 120.952 120.300 -0.155 0.000 2.097 126 Y HA -0.336 4.267 4.550 0.087 0.000 0.282 126 Y C 2.624 178.294 175.900 -0.382 0.000 1.152 126 Y CA 2.068 60.016 58.100 -0.254 0.000 1.136 126 Y CB -0.407 37.847 38.460 -0.342 0.000 0.975 126 Y HN 0.172 nan 8.280 nan 0.000 0.498 127 H N -0.694 118.145 119.070 -0.386 0.000 2.457 127 H HA -0.005 4.603 4.556 0.086 0.000 0.294 127 H C 2.102 177.138 175.328 -0.487 0.000 1.064 127 H CA 0.780 56.459 56.048 -0.616 0.000 1.330 127 H CB -0.083 29.273 29.762 -0.677 0.000 1.395 127 H HN 0.470 nan 8.280 nan 0.000 0.541 128 A N -0.213 122.590 122.820 -0.028 0.000 2.208 128 A HA -0.036 4.336 4.320 0.087 0.000 0.209 128 A C -0.022 177.591 177.584 0.049 0.000 1.161 128 A CA 0.467 52.594 52.037 0.151 0.000 0.782 128 A CB -0.507 18.714 19.000 0.367 0.000 0.816 128 A HN 0.701 nan 8.150 nan 0.000 0.477 129 H N -2.417 116.639 119.070 -0.024 0.000 2.791 129 H HA -0.167 4.441 4.556 0.088 0.000 0.302 129 H C 0.180 175.505 175.328 -0.004 0.000 1.198 129 H CA 0.009 56.019 56.048 -0.063 0.000 1.145 129 H CB -2.675 27.049 29.762 -0.064 0.000 1.385 129 H HN 0.547 nan 8.280 nan 0.000 0.409 130 C N 1.204 120.558 119.300 0.089 0.000 2.703 130 C HA 0.422 4.934 4.460 0.087 0.000 0.411 130 C C 1.089 176.108 174.990 0.048 0.000 1.290 130 C CA 0.447 59.507 59.018 0.070 0.000 2.054 130 C CB 0.500 28.275 27.740 0.058 0.000 2.732 130 C HN 0.692 nan 8.230 nan 0.000 0.650 131 S N -0.046 115.668 115.700 0.023 0.000 2.556 131 S HA 0.686 5.208 4.470 0.087 0.000 0.271 131 S C -0.051 174.535 174.600 -0.023 0.000 1.135 131 S CA 0.136 58.341 58.200 0.009 0.000 0.858 131 S CB 1.331 64.540 63.200 0.015 0.000 1.114 131 S HN 2.371 nan 8.310 nan 0.000 0.468 132 G N 0.423 109.209 108.800 -0.024 0.000 2.273 132 G HA2 -0.174 3.838 3.960 0.087 0.000 0.280 132 G HA3 -0.174 3.838 3.960 0.087 0.000 0.280 132 G C -0.055 174.792 174.900 -0.089 0.000 1.047 132 G CA 0.141 45.215 45.100 -0.044 0.000 0.869 132 G HN 1.209 nan 8.290 nan 0.000 0.502 133 V N 0.046 119.921 119.914 -0.064 0.000 2.686 133 V HA 0.652 4.824 4.120 0.087 0.000 0.295 133 V C 0.847 176.928 176.094 -0.021 0.000 1.057 133 V CA 0.211 62.463 62.300 -0.080 0.000 1.012 133 V CB 1.762 33.565 31.823 -0.033 0.000 1.006 133 V HN 0.364 nan 8.190 nan 0.000 0.477 134 T N 5.357 119.924 114.554 0.022 0.000 2.812 134 T HA 0.651 5.053 4.350 0.087 0.000 0.282 134 T C -0.730 174.089 174.700 0.197 0.000 0.990 134 T CA -0.317 61.886 62.100 0.170 0.000 0.960 134 T CB 1.134 70.247 68.868 0.408 0.000 0.948 134 T HN 0.268 nan 8.240 nan 0.000 0.438 135 L N 4.127 125.440 121.223 0.150 0.000 2.313 135 L HA 0.645 5.037 4.340 0.087 0.000 0.283 135 L C -0.512 176.531 176.870 0.287 0.000 1.013 135 L CA -0.295 54.666 54.840 0.201 0.000 0.816 135 L CB 1.214 43.359 42.059 0.143 0.000 1.236 135 L HN 0.581 nan 8.230 nan 0.000 0.419 136 I N 3.103 123.806 120.570 0.223 0.000 2.534 136 I HA 0.444 4.666 4.170 0.087 0.000 0.288 136 I C -0.383 175.652 176.117 -0.136 0.000 1.077 136 I CA -0.719 60.628 61.300 0.078 0.000 1.051 136 I CB 2.166 40.147 38.000 -0.032 0.000 1.234 136 I HN 0.561 nan 8.210 nan 0.000 0.425 137 R N 7.197 127.465 120.500 -0.386 0.000 2.297 137 R HA 0.710 5.102 4.340 0.087 0.000 0.308 137 R C -1.012 175.096 176.300 -0.319 0.000 1.029 137 R CA -0.408 55.368 56.100 -0.540 0.000 0.929 137 R CB 1.119 30.813 30.300 -1.011 0.000 1.046 137 R HN 0.717 nan 8.270 nan 0.000 0.461 138 I N 0.601 121.010 120.570 -0.269 0.000 2.646 138 I HA 0.904 5.126 4.170 0.087 0.000 0.299 138 I C -0.160 175.856 176.117 -0.168 0.000 1.036 138 I CA -0.726 60.446 61.300 -0.212 0.000 1.074 138 I CB 2.479 40.339 38.000 -0.234 0.000 1.258 138 I HN 0.753 nan 8.210 nan 0.000 0.430 139 G N 2.315 111.034 108.800 -0.137 0.000 2.428 139 G HA2 0.531 4.543 3.960 0.087 0.000 0.304 139 G HA3 0.531 4.543 3.960 0.087 0.000 0.304 139 G C -1.003 173.839 174.900 -0.096 0.000 1.303 139 G CA -0.107 44.928 45.100 -0.108 0.000 0.825 139 G HN 0.882 nan 8.290 nan 0.000 0.484 140 T N -2.056 112.453 114.554 -0.075 0.000 2.937 140 T HA 0.876 5.278 4.350 0.087 0.000 0.283 140 T C 0.252 174.925 174.700 -0.045 0.000 1.012 140 T CA 0.315 62.378 62.100 -0.063 0.000 0.997 140 T CB 1.499 70.338 68.868 -0.047 0.000 1.136 140 T HN 2.196 nan 8.240 nan 0.000 0.551 141 S N -1.455 114.226 115.700 -0.032 0.000 2.615 141 S HA 0.645 5.168 4.470 0.087 0.000 0.268 141 S C -0.345 174.258 174.600 0.004 0.000 1.146 141 S CA -0.845 57.349 58.200 -0.010 0.000 0.818 141 S CB 0.748 63.933 63.200 -0.025 0.000 1.111 141 S HN 1.336 nan 8.310 nan 0.000 0.465 142 G N -0.121 108.695 108.800 0.028 0.000 2.339 142 G HA2 0.571 4.583 3.960 0.087 0.000 0.287 142 G HA3 0.571 4.583 3.960 0.087 0.000 0.287 142 G C 0.321 175.228 174.900 0.011 0.000 1.163 142 G CA -0.250 44.868 45.100 0.031 0.000 0.872 142 G HN 1.055 nan 8.290 nan 0.000 0.464 143 G N 0.393 109.194 108.800 0.002 0.000 2.448 143 G HA2 0.539 4.551 3.960 0.087 0.000 0.285 143 G HA3 0.539 4.551 3.960 0.087 0.000 0.285 143 G C -0.332 174.578 174.900 0.016 0.000 1.176 143 G CA -0.672 44.427 45.100 -0.002 0.000 0.852 143 G HN 0.677 nan 8.290 nan 0.000 0.530 144 I N 1.134 121.726 120.570 0.037 0.000 2.439 144 I HA 0.432 4.654 4.170 0.087 0.000 0.283 144 I C 0.928 177.148 176.117 0.171 0.000 1.023 144 I CA -0.308 61.038 61.300 0.078 0.000 1.100 144 I CB 1.706 39.760 38.000 0.090 0.000 1.238 144 I HN 0.869 nan 8.210 nan 0.000 0.445 145 G N 5.389 114.217 108.800 0.047 0.000 2.160 145 G HA2 -0.217 3.795 3.960 0.087 0.000 0.251 145 G HA3 -0.217 3.795 3.960 0.087 0.000 0.251 145 G C -0.302 174.641 174.900 0.071 0.000 1.008 145 G CA -0.095 44.994 45.100 -0.018 0.000 0.724 145 G HN 0.493 nan 8.290 nan 0.000 0.514 146 L N 0.112 121.361 121.223 0.044 0.000 2.370 146 L HA 0.504 4.896 4.340 0.087 0.000 0.266 146 L C 0.733 177.597 176.870 -0.010 0.000 1.002 146 L CA -1.320 53.533 54.840 0.022 0.000 0.818 146 L CB 1.643 43.708 42.059 0.010 0.000 1.325 146 L HN 0.435 nan 8.230 nan 0.000 0.418 147 E N 1.383 121.572 120.200 -0.018 0.000 2.413 147 E HA 0.183 4.585 4.350 0.087 0.000 0.263 147 E C -2.503 174.053 176.600 -0.073 0.000 1.015 147 E CA -1.793 54.591 56.400 -0.026 0.000 0.916 147 E CB -0.166 29.526 29.700 -0.013 0.000 0.947 147 E HN 0.194 nan 8.360 nan 0.000 0.440 148 P HA -0.005 nan 4.420 nan 0.000 0.265 148 P C 0.695 177.718 177.300 -0.462 0.000 1.187 148 P CA 1.288 64.309 63.100 -0.132 0.000 0.766 148 P CB 0.572 32.308 31.700 0.060 0.000 0.820 149 G N 1.107 109.381 108.800 -0.877 0.000 2.195 149 G HA2 -0.227 3.785 3.960 0.087 0.000 0.246 149 G HA3 -0.227 3.785 3.960 0.087 0.000 0.246 149 G C 0.352 174.880 174.900 -0.620 0.000 0.984 149 G CA -0.056 44.153 45.100 -1.485 0.000 0.633 149 G HN 0.576 nan 8.290 nan 0.000 0.525 150 S N -0.291 115.201 115.700 -0.347 0.000 2.576 150 S HA 0.509 5.031 4.470 0.087 0.000 0.276 150 S C 0.495 174.988 174.600 -0.178 0.000 1.339 150 S CA -0.149 57.948 58.200 -0.171 0.000 1.039 150 S CB 2.128 65.273 63.200 -0.092 0.000 0.902 150 S HN 0.642 nan 8.310 nan 0.000 0.516 151 V N 3.525 123.379 119.914 -0.100 0.000 2.427 151 V HA 0.374 4.546 4.120 0.087 0.000 0.286 151 V C -0.281 175.789 176.094 -0.039 0.000 1.034 151 V CA -0.553 61.688 62.300 -0.100 0.000 0.893 151 V CB 1.729 33.502 31.823 -0.084 0.000 0.982 151 V HN 0.655 nan 8.190 nan 0.000 0.452 152 V N 6.569 126.448 119.914 -0.058 0.000 2.357 152 V HA 0.454 4.626 4.120 0.087 0.000 0.284 152 V C -0.078 175.990 176.094 -0.044 0.000 1.018 152 V CA -0.410 61.862 62.300 -0.046 0.000 0.841 152 V CB 1.511 33.301 31.823 -0.055 0.000 0.991 152 V HN 0.656 nan 8.190 nan 0.000 0.437 153 I N 3.985 124.536 120.570 -0.032 0.000 2.312 153 I HA 0.195 4.417 4.170 0.087 0.000 0.291 153 I C 0.704 176.799 176.117 -0.036 0.000 1.031 153 I CA 0.072 61.351 61.300 -0.036 0.000 1.293 153 I CB 1.155 39.139 38.000 -0.027 0.000 1.403 153 I HN 0.517 nan 8.210 nan 0.000 0.484 154 T N 6.702 121.235 114.554 -0.034 0.000 2.751 154 T HA 0.066 4.468 4.350 0.087 0.000 0.290 154 T C 1.287 175.976 174.700 -0.018 0.000 0.919 154 T CA -0.172 61.912 62.100 -0.026 0.000 1.136 154 T CB 0.656 69.516 68.868 -0.014 0.000 0.875 154 T HN 0.560 nan 8.240 nan 0.000 0.532 155 R N 2.935 123.420 120.500 -0.024 0.000 2.062 155 R HA -0.008 4.384 4.340 0.087 0.000 0.231 155 R C 0.210 176.503 176.300 -0.011 0.000 1.136 155 R CA 1.220 57.308 56.100 -0.020 0.000 0.948 155 R CB 0.245 30.527 30.300 -0.030 0.000 0.845 155 R HN 0.658 nan 8.270 nan 0.000 0.430 156 Q N -0.441 119.352 119.800 -0.012 0.000 2.337 156 Q HA 0.472 4.864 4.340 0.087 0.000 0.270 156 Q C -1.456 174.550 176.000 0.010 0.000 1.043 156 Q CA -0.691 55.113 55.803 0.001 0.000 0.794 156 Q CB 2.359 31.099 28.738 0.003 0.000 1.281 156 Q HN 0.303 nan 8.270 nan 0.000 0.446 157 A N 2.019 124.854 122.820 0.025 0.000 2.371 157 A HA 0.623 4.995 4.320 0.087 0.000 0.257 157 A C -0.537 177.080 177.584 0.056 0.000 1.089 157 A CA -0.254 51.806 52.037 0.038 0.000 0.794 157 A CB 0.798 19.825 19.000 0.044 0.000 1.029 157 A HN 0.480 nan 8.150 nan 0.000 0.488 158 V N 2.351 122.309 119.914 0.073 0.000 2.971 158 V HA 0.367 4.539 4.120 0.087 0.000 0.309 158 V C -0.882 175.290 176.094 0.129 0.000 1.130 158 V CA -0.577 61.783 62.300 0.100 0.000 0.964 158 V CB 2.324 34.204 31.823 0.096 0.000 1.029 158 V HN 1.166 nan 8.190 nan 0.000 0.427 159 D N 4.831 125.310 120.400 0.131 0.000 2.433 159 D HA 0.338 5.030 4.640 0.087 0.000 0.255 159 D C -2.146 174.233 176.300 0.133 0.000 1.226 159 D CA -1.969 52.103 54.000 0.120 0.000 1.015 159 D CB 0.368 41.216 40.800 0.079 0.000 1.091 159 D HN 0.226 nan 8.370 nan 0.000 0.527 160 P HA 0.026 nan 4.420 nan 0.000 0.228 160 P C 0.282 177.542 177.300 -0.067 0.000 1.151 160 P CA 0.745 63.922 63.100 0.129 0.000 0.770 160 P CB 0.014 31.765 31.700 0.085 0.000 0.786 161 C N -2.549 116.642 119.300 -0.182 0.000 2.780 161 C HA 0.350 4.862 4.460 0.087 0.000 0.287 161 C C 0.861 175.578 174.990 -0.454 0.000 1.288 161 C CA -0.261 58.472 59.018 -0.476 0.000 1.713 161 C CB -2.099 25.497 27.740 -0.239 0.000 1.955 161 C HN 0.305 nan 8.230 nan 0.000 0.613 162 F N -0.439 119.527 119.950 0.028 0.000 2.746 162 F HA -0.196 4.382 4.527 0.085 0.000 0.315 162 F C 0.613 176.414 175.800 0.001 0.000 0.666 162 F CA 0.200 58.198 58.000 -0.003 0.000 1.381 162 F CB -1.808 37.176 39.000 -0.026 0.000 1.739 162 F HN 0.279 nan 8.300 nan 0.000 0.322 163 K N 2.232 122.711 120.400 0.132 0.000 2.143 163 K HA 0.299 4.671 4.320 0.087 0.000 0.272 163 K C -2.217 174.430 176.600 0.078 0.000 1.001 163 K CA -1.664 54.673 56.287 0.083 0.000 0.915 163 K CB 0.861 33.385 32.500 0.040 0.000 1.047 163 K HN -0.280 nan 8.250 nan 0.000 0.458 164 P HA 0.091 nan 4.420 nan 0.000 0.226 164 P C -1.376 175.962 177.300 0.063 0.000 1.783 164 P CA 0.056 63.191 63.100 0.058 0.000 0.980 164 P CB 0.014 31.737 31.700 0.038 0.000 1.967 165 E N 0.512 120.760 120.200 0.079 0.000 2.293 165 E HA 0.478 4.880 4.350 0.087 0.000 0.270 165 E C -1.457 175.233 176.600 0.151 0.000 0.879 165 E CA -0.827 55.623 56.400 0.084 0.000 0.756 165 E CB 2.038 31.760 29.700 0.037 0.000 1.208 165 E HN 0.094 nan 8.360 nan 0.000 0.428 166 F N 2.148 122.098 119.950 0.000 0.000 2.449 166 F HA 0.290 4.839 4.527 0.037 0.000 0.342 166 F C -0.342 175.458 175.800 -0.002 0.000 1.127 166 F CA -0.539 57.462 58.000 0.001 0.000 0.975 166 F CB 1.121 40.120 39.000 -0.002 0.000 1.146 166 F HN 0.387 nan 8.300 nan 0.000 0.444 167 E N 5.980 125.782 120.200 -0.663 0.000 2.175 167 E HA 0.290 4.692 4.350 0.087 0.000 0.278 167 E C -1.382 174.802 176.600 -0.692 0.000 0.969 167 E CA -0.526 55.583 56.400 -0.485 0.000 0.796 167 E CB 1.304 30.835 29.700 -0.281 0.000 1.104 167 E HN 0.757 nan 8.360 nan 0.000 0.395 168 Q N 3.751 123.333 119.800 -0.362 0.000 2.372 168 Q HA 0.352 4.744 4.340 0.087 0.000 0.273 168 Q C -1.329 174.612 176.000 -0.099 0.000 1.078 168 Q CA -1.070 54.603 55.803 -0.217 0.000 0.806 168 Q CB 1.662 30.381 28.738 -0.032 0.000 1.332 168 Q HN 0.578 nan 8.270 nan 0.000 0.435 169 I N 2.537 123.068 120.570 -0.065 0.000 2.304 169 I HA 0.219 4.441 4.170 0.087 0.000 0.291 169 I C -0.703 175.404 176.117 -0.016 0.000 1.018 169 I CA -0.172 61.104 61.300 -0.040 0.000 1.260 169 I CB 1.461 39.438 38.000 -0.038 0.000 1.390 169 I HN 0.226 nan 8.210 nan 0.000 0.475 170 V N 7.627 127.533 119.914 -0.012 0.000 2.407 170 V HA 0.338 4.510 4.120 0.087 0.000 0.291 170 V C 0.577 176.667 176.094 -0.007 0.000 1.018 170 V CA -0.814 61.484 62.300 -0.003 0.000 0.842 170 V CB 1.408 33.235 31.823 0.006 0.000 0.996 170 V HN 0.655 nan 8.190 nan 0.000 0.426 171 L N 4.470 125.689 121.223 -0.008 0.000 4.040 171 L HA -0.271 4.121 4.340 0.087 0.000 0.410 171 L C 1.336 178.200 176.870 -0.011 0.000 1.187 171 L CA 0.770 55.604 54.840 -0.009 0.000 0.956 171 L CB -1.600 40.455 42.059 -0.006 0.000 2.022 171 L HN 1.187 nan 8.230 nan 0.000 0.897 172 G N -1.437 107.355 108.800 -0.013 0.000 2.176 172 G HA2 -0.250 3.762 3.960 0.087 0.000 0.253 172 G HA3 -0.250 3.762 3.960 0.087 0.000 0.253 172 G C 0.180 175.069 174.900 -0.017 0.000 0.979 172 G CA 0.468 45.559 45.100 -0.015 0.000 0.641 172 G HN 0.208 nan 8.290 nan 0.000 0.530 173 K N 1.005 121.395 120.400 -0.017 0.000 2.235 173 K HA 0.460 4.832 4.320 0.087 0.000 0.266 173 K C 0.554 177.139 176.600 -0.025 0.000 0.980 173 K CA -0.730 55.546 56.287 -0.019 0.000 0.849 173 K CB 1.216 33.708 32.500 -0.013 0.000 1.098 173 K HN 0.361 nan 8.250 nan 0.000 0.445 174 R N 2.167 122.647 120.500 -0.032 0.000 2.401 174 R HA 0.158 4.550 4.340 0.087 0.000 0.299 174 R C -0.012 176.264 176.300 -0.041 0.000 1.064 174 R CA 0.099 56.171 56.100 -0.046 0.000 1.000 174 R CB 0.615 30.884 30.300 -0.053 0.000 0.973 174 R HN 0.533 nan 8.270 nan 0.000 0.438 175 E N 1.566 121.738 120.200 -0.048 0.000 2.256 175 E HA 0.396 4.798 4.350 0.087 0.000 0.267 175 E C -1.058 175.514 176.600 -0.047 0.000 0.892 175 E CA -0.895 55.486 56.400 -0.032 0.000 0.775 175 E CB 2.729 32.423 29.700 -0.010 0.000 1.207 175 E HN 0.162 nan 8.360 nan 0.000 0.420 176 V N 2.750 122.649 119.914 -0.025 0.000 2.540 176 V HA 0.490 4.662 4.120 0.087 0.000 0.302 176 V C -0.424 175.684 176.094 0.023 0.000 1.035 176 V CA -0.765 61.524 62.300 -0.018 0.000 0.873 176 V CB 1.690 33.500 31.823 -0.021 0.000 0.992 176 V HN 0.582 nan 8.190 nan 0.000 0.428 177 R N 2.513 123.053 120.500 0.067 0.000 2.686 177 R HA 0.438 4.830 4.340 0.087 0.000 0.286 177 R C -0.603 175.746 176.300 0.081 0.000 0.969 177 R CA -0.893 55.254 56.100 0.079 0.000 0.898 177 R CB 1.918 32.286 30.300 0.113 0.000 1.183 177 R HN 0.762 nan 8.270 nan 0.000 0.456 178 N N 0.322 119.047 118.700 0.042 0.000 2.492 178 N HA -0.024 4.768 4.740 0.087 0.000 0.260 178 N C 0.159 175.686 175.510 0.027 0.000 1.215 178 N CA 0.210 53.279 53.050 0.032 0.000 0.923 178 N CB 0.804 39.298 38.487 0.012 0.000 1.092 178 N HN 0.661 nan 8.380 nan 0.000 0.448 179 T N -1.452 113.121 114.554 0.032 0.000 3.293 179 T HA 0.234 4.636 4.350 0.087 0.000 0.276 179 T C -0.548 174.156 174.700 0.006 0.000 1.003 179 T CA -0.776 61.334 62.100 0.017 0.000 0.916 179 T CB -0.352 68.544 68.868 0.048 0.000 1.134 179 T HN 0.321 nan 8.240 nan 0.000 0.530 180 D N 1.922 122.321 120.400 -0.002 0.000 2.414 180 D HA 0.354 5.046 4.640 0.087 0.000 0.242 180 D C 0.299 176.588 176.300 -0.017 0.000 1.129 180 D CA -0.097 53.900 54.000 -0.006 0.000 0.885 180 D CB 0.943 41.739 40.800 -0.008 0.000 1.198 180 D HN 0.338 nan 8.370 nan 0.000 0.437 181 L N 1.034 122.251 121.223 -0.010 0.000 2.387 181 L HA 0.197 4.589 4.340 0.087 0.000 0.266 181 L C 0.956 177.818 176.870 -0.014 0.000 1.059 181 L CA -0.797 54.036 54.840 -0.012 0.000 0.801 181 L CB 0.700 42.765 42.059 0.011 0.000 1.223 181 L HN 0.283 nan 8.230 nan 0.000 0.456 182 D N 1.019 121.411 120.400 -0.015 0.000 2.389 182 D HA -0.098 4.594 4.640 0.087 0.000 0.263 182 D C 0.751 177.051 176.300 -0.001 0.000 1.255 182 D CA 0.192 54.188 54.000 -0.007 0.000 0.914 182 D CB 1.226 42.025 40.800 -0.001 0.000 1.116 182 D HN 0.579 nan 8.370 nan 0.000 0.502 183 E N 3.473 123.674 120.200 0.001 0.000 2.077 183 E HA -0.285 4.117 4.350 0.087 0.000 0.193 183 E C 1.878 178.485 176.600 0.011 0.000 0.989 183 E CA 1.822 58.224 56.400 0.003 0.000 0.800 183 E CB -0.080 29.621 29.700 0.002 0.000 0.746 183 E HN 0.650 nan 8.360 nan 0.000 0.452 184 Q N 0.213 120.025 119.800 0.021 0.000 2.167 184 Q HA -0.075 4.317 4.340 0.087 0.000 0.202 184 Q C 2.125 178.153 176.000 0.046 0.000 0.970 184 Q CA 1.455 57.279 55.803 0.035 0.000 0.855 184 Q CB -0.568 28.195 28.738 0.043 0.000 0.911 184 Q HN 0.452 nan 8.270 nan 0.000 0.438 185 L N 0.464 121.709 121.223 0.037 0.000 2.056 185 L HA -0.113 4.279 4.340 0.087 0.000 0.207 185 L C 2.416 179.278 176.870 -0.013 0.000 1.078 185 L CA 1.491 56.345 54.840 0.024 0.000 0.749 185 L CB -0.398 41.661 42.059 -0.001 0.000 0.901 185 L HN 0.463 nan 8.230 nan 0.000 0.433 186 V N -1.976 117.931 119.914 -0.013 0.000 2.407 186 V HA -0.250 3.922 4.120 0.087 0.000 0.248 186 V C 2.315 178.407 176.094 -0.003 0.000 1.055 186 V CA 1.392 63.680 62.300 -0.020 0.000 1.049 186 V CB -0.480 31.332 31.823 -0.018 0.000 0.662 186 V HN 0.477 nan 8.190 nan 0.000 0.455 187 Q N 0.559 120.367 119.800 0.014 0.000 2.123 187 Q HA -0.160 4.232 4.340 0.087 0.000 0.199 187 Q C 2.253 178.280 176.000 0.045 0.000 0.966 187 Q CA 2.189 58.006 55.803 0.024 0.000 0.845 187 Q CB -0.365 28.389 28.738 0.025 0.000 0.907 187 Q HN 0.923 nan 8.270 nan 0.000 0.439 188 E N 0.049 120.291 120.200 0.070 0.000 2.077 188 E HA -0.167 4.235 4.350 0.087 0.000 0.193 188 E C 1.699 178.378 176.600 0.131 0.000 0.989 188 E CA 0.515 56.991 56.400 0.127 0.000 0.800 188 E CB 0.141 29.971 29.700 0.217 0.000 0.746 188 E HN 0.087 nan 8.360 nan 0.000 0.452 189 L N 0.761 122.018 121.223 0.057 0.000 2.056 189 L HA -0.054 4.338 4.340 0.087 0.000 0.207 189 L C 2.410 179.305 176.870 0.041 0.000 1.078 189 L CA 1.871 56.723 54.840 0.021 0.000 0.749 189 L CB -1.318 40.691 42.059 -0.084 0.000 0.901 189 L HN 0.223 nan 8.230 nan 0.000 0.433 190 A N -0.789 122.047 122.820 0.027 0.000 1.908 190 A HA -0.229 4.143 4.320 0.087 0.000 0.218 190 A C 2.485 180.084 177.584 0.025 0.000 1.181 190 A CA 1.582 53.633 52.037 0.023 0.000 0.627 190 A CB -0.447 18.561 19.000 0.013 0.000 0.818 190 A HN 0.346 nan 8.150 nan 0.000 0.445 191 R N -1.090 119.432 120.500 0.038 0.000 2.075 191 R HA -0.132 4.260 4.340 0.087 0.000 0.232 191 R C 2.261 178.584 176.300 0.038 0.000 1.126 191 R CA 1.525 57.646 56.100 0.034 0.000 0.963 191 R CB -0.678 29.649 30.300 0.046 0.000 0.858 191 R HN 0.631 nan 8.270 nan 0.000 0.435 192 C N -0.650 118.692 119.300 0.071 0.000 2.425 192 C HA -0.073 4.440 4.460 0.087 0.000 0.277 192 C C 2.955 177.963 174.990 0.030 0.000 1.280 192 C CA 0.919 59.984 59.018 0.079 0.000 1.744 192 C CB -0.696 27.142 27.740 0.163 0.000 1.989 192 C HN 0.514 nan 8.230 nan 0.000 0.491 193 S N 0.359 116.069 115.700 0.017 0.000 2.383 193 S HA -0.055 4.467 4.470 0.087 0.000 0.227 193 S C 2.050 176.576 174.600 -0.124 0.000 1.026 193 S CA 1.324 59.488 58.200 -0.059 0.000 0.981 193 S CB -0.274 62.924 63.200 -0.005 0.000 0.818 193 S HN 0.610 nan 8.310 nan 0.000 0.472 194 A N 1.186 123.968 122.820 -0.064 0.000 1.972 194 A HA -0.089 4.283 4.320 0.087 0.000 0.219 194 A C 1.950 179.494 177.584 -0.066 0.000 1.169 194 A CA 1.513 53.511 52.037 -0.065 0.000 0.635 194 A CB -0.588 18.393 19.000 -0.032 0.000 0.810 194 A HN 0.681 nan 8.150 nan 0.000 0.446 195 E N -0.203 119.969 120.200 -0.046 0.000 2.110 195 E HA -0.161 4.241 4.350 0.087 0.000 0.193 195 E C 1.923 178.486 176.600 -0.061 0.000 0.988 195 E CA 1.166 57.544 56.400 -0.037 0.000 0.804 195 E CB -0.292 29.401 29.700 -0.012 0.000 0.745 195 E HN 0.651 nan 8.360 nan 0.000 0.458 196 L N -0.210 120.953 121.223 -0.100 0.000 2.056 196 L HA -0.046 4.346 4.340 0.087 0.000 0.207 196 L C 1.627 178.398 176.870 -0.165 0.000 1.078 196 L CA 0.893 55.651 54.840 -0.136 0.000 0.749 196 L CB -0.547 41.383 42.059 -0.215 0.000 0.901 196 L HN 0.312 nan 8.230 nan 0.000 0.433 197 G N 0.110 108.783 108.800 -0.212 0.000 2.273 197 G HA2 -0.288 3.724 3.960 0.087 0.000 0.280 197 G HA3 -0.288 3.724 3.960 0.087 0.000 0.280 197 G C 0.549 175.331 174.900 -0.196 0.000 1.047 197 G CA 0.727 45.722 45.100 -0.174 0.000 0.869 197 G HN 0.512 nan 8.290 nan 0.000 0.502 198 E N -1.579 118.395 120.200 -0.376 0.000 2.372 198 E HA 0.381 4.784 4.350 0.087 0.000 0.201 198 E C 0.614 177.156 176.600 -0.096 0.000 0.938 198 E CA 0.711 56.966 56.400 -0.242 0.000 0.944 198 E CB 0.438 30.032 29.700 -0.176 0.000 0.937 198 E HN 0.825 nan 8.360 nan 0.000 0.495 199 F N -1.017 118.934 119.950 0.001 0.000 2.693 199 F HA 0.536 5.116 4.527 0.089 0.000 0.309 199 F C -3.050 172.734 175.800 -0.026 0.000 1.129 199 F CA -3.045 54.947 58.000 -0.013 0.000 0.948 199 F CB 0.342 39.327 39.000 -0.024 0.000 1.315 199 F HN -0.322 nan 8.300 nan 0.000 0.447 200 P HA 0.345 nan 4.420 nan 0.000 0.276 200 P C -0.929 176.471 177.300 0.167 0.000 1.235 200 P CA -0.085 63.086 63.100 0.118 0.000 0.772 200 P CB 1.345 33.080 31.700 0.058 0.000 0.871 201 T N 2.144 116.766 114.554 0.113 0.000 2.879 201 T HA 0.492 4.894 4.350 0.087 0.000 0.290 201 T C -0.390 174.334 174.700 0.040 0.000 0.993 201 T CA -0.530 61.634 62.100 0.108 0.000 0.975 201 T CB 1.116 70.067 68.868 0.139 0.000 0.981 201 T HN 0.307 nan 8.240 nan 0.000 0.439 202 V N 1.540 121.464 119.914 0.018 0.000 2.769 202 V HA 0.921 5.094 4.120 0.087 0.000 0.312 202 V C -0.021 176.062 176.094 -0.018 0.000 1.061 202 V CA -1.046 61.251 62.300 -0.005 0.000 0.931 202 V CB 1.709 33.522 31.823 -0.016 0.000 1.010 202 V HN 0.724 nan 8.190 nan 0.000 0.433 203 V N 3.242 123.141 119.914 -0.026 0.000 2.465 203 V HA 1.022 5.194 4.120 0.087 0.000 0.279 203 V C 0.289 176.348 176.094 -0.057 0.000 1.045 203 V CA 1.030 63.309 62.300 -0.035 0.000 0.938 203 V CB 0.498 32.305 31.823 -0.027 0.000 0.986 203 V HN 1.807 nan 8.190 nan 0.000 0.467 204 G N 4.132 112.892 108.800 -0.066 0.000 2.600 204 G HA2 0.408 4.420 3.960 0.087 0.000 0.293 204 G HA3 0.408 4.420 3.960 0.087 0.000 0.293 204 G C -1.492 173.358 174.900 -0.083 0.000 1.408 204 G CA -1.114 43.928 45.100 -0.095 0.000 0.782 204 G HN 0.732 nan 8.290 nan 0.000 0.482 205 N N -0.151 118.487 118.700 -0.104 0.000 2.515 205 N HA 0.620 5.412 4.740 0.087 0.000 0.279 205 N C -0.549 174.920 175.510 -0.068 0.000 1.164 205 N CA 0.075 53.080 53.050 -0.076 0.000 0.982 205 N CB 1.523 39.963 38.487 -0.079 0.000 1.170 205 N HN 0.349 nan 8.380 nan 0.000 0.474 206 T N 1.277 115.811 114.554 -0.034 0.000 2.809 206 T HA 0.309 4.711 4.350 0.087 0.000 0.284 206 T C 0.111 174.818 174.700 0.012 0.000 0.992 206 T CA -0.489 61.599 62.100 -0.019 0.000 0.957 206 T CB 0.727 69.585 68.868 -0.016 0.000 0.942 206 T HN 0.266 nan 8.240 nan 0.000 0.439 207 M N 3.286 122.899 119.600 0.022 0.000 2.162 207 M HA 0.368 4.900 4.480 0.087 0.000 0.356 207 M C -0.282 176.066 176.300 0.080 0.000 1.303 207 M CA -0.445 54.899 55.300 0.073 0.000 1.116 207 M CB 0.163 32.821 32.600 0.096 0.000 1.632 207 M HN 0.725 nan 8.290 nan 0.000 0.469 208 C N 5.669 125.026 119.300 0.095 0.000 2.273 208 C HA 0.755 5.268 4.460 0.087 0.000 0.328 208 C C 0.312 175.373 174.990 0.118 0.000 1.275 208 C CA -0.258 58.816 59.018 0.093 0.000 1.704 208 C CB 0.170 27.960 27.740 0.084 0.000 2.326 208 C HN 0.914 nan 8.230 nan 0.000 0.517 209 T N 4.848 119.472 114.554 0.116 0.000 2.823 209 T HA 0.304 4.707 4.350 0.087 0.000 0.279 209 T C 0.987 175.758 174.700 0.118 0.000 0.998 209 T CA -0.791 61.381 62.100 0.119 0.000 0.994 209 T CB 1.336 70.277 68.868 0.121 0.000 0.960 209 T HN 0.736 nan 8.240 nan 0.000 0.448 210 L N 0.726 122.017 121.223 0.113 0.000 2.017 210 L HA 0.045 4.437 4.340 0.087 0.000 0.208 210 L C 0.689 177.628 176.870 0.114 0.000 1.073 210 L CA 1.851 56.758 54.840 0.111 0.000 0.745 210 L CB -0.148 41.967 42.059 0.094 0.000 0.894 210 L HN 0.850 nan 8.230 nan 0.000 0.432 211 D N -2.648 117.822 120.400 0.117 0.000 2.228 211 D HA 0.113 4.805 4.640 0.087 0.000 0.247 211 D C 0.413 176.822 176.300 0.182 0.000 0.995 211 D CA -0.463 53.623 54.000 0.143 0.000 0.903 211 D CB 1.460 42.331 40.800 0.118 0.000 1.205 211 D HN 0.076 nan 8.370 nan 0.000 0.459 212 F N 1.824 121.786 119.950 0.020 0.000 2.138 212 F HA 0.025 4.596 4.527 0.074 0.000 0.283 212 F C 1.227 176.993 175.800 -0.057 0.000 1.100 212 F CA 0.701 58.658 58.000 -0.071 0.000 1.189 212 F CB -0.072 38.805 39.000 -0.205 0.000 1.060 212 F HN 0.489 nan 8.300 nan 0.000 0.492 213 Y N 0.763 121.018 120.300 -0.075 0.000 2.133 213 Y HA -0.188 4.412 4.550 0.084 0.000 0.287 213 Y C 2.474 178.334 175.900 -0.065 0.000 1.134 213 Y CA 2.048 60.036 58.100 -0.186 0.000 1.133 213 Y CB -0.348 38.107 38.460 -0.009 0.000 0.987 213 Y HN 0.151 nan 8.280 nan 0.000 0.502 214 E N -1.160 119.150 120.200 0.184 0.000 2.216 214 E HA -0.019 4.383 4.350 0.087 0.000 0.192 214 E C 2.409 179.046 176.600 0.061 0.000 0.973 214 E CA 0.502 57.007 56.400 0.174 0.000 0.851 214 E CB -0.226 29.570 29.700 0.161 0.000 0.804 214 E HN 0.486 nan 8.360 nan 0.000 0.477 215 G N 0.987 109.817 108.800 0.050 0.000 2.448 215 G HA2 -0.255 3.757 3.960 0.087 0.000 0.219 215 G HA3 -0.255 3.757 3.960 0.087 0.000 0.219 215 G C 1.307 176.218 174.900 0.018 0.000 1.127 215 G CA 0.452 45.569 45.100 0.028 0.000 0.766 215 G HN 0.170 nan 8.290 nan 0.000 0.552 216 Q N -0.660 119.132 119.800 -0.013 0.000 2.219 216 Q HA 0.316 4.708 4.340 0.087 0.000 0.209 216 Q C 1.247 177.244 176.000 -0.006 0.000 0.854 216 Q CA 0.120 55.925 55.803 0.002 0.000 0.960 216 Q CB 0.900 29.599 28.738 -0.064 0.000 1.116 216 Q HN 0.396 nan 8.270 nan 0.000 0.500 217 G N 2.344 111.122 108.800 -0.037 0.000 2.246 217 G HA2 -0.313 3.699 3.960 0.087 0.000 0.273 217 G HA3 -0.313 3.699 3.960 0.087 0.000 0.273 217 G C -0.108 174.912 174.900 0.201 0.000 1.055 217 G CA 0.082 45.146 45.100 -0.061 0.000 0.851 217 G HN 0.218 nan 8.290 nan 0.000 0.500 218 R N -1.169 119.416 120.500 0.142 0.000 2.637 218 R HA 0.531 4.923 4.340 0.087 0.000 0.269 218 R C 1.424 177.824 176.300 0.167 0.000 1.089 218 R CA -0.335 55.824 56.100 0.099 0.000 1.177 218 R CB 0.458 30.715 30.300 -0.071 0.000 1.091 218 R HN 0.221 nan 8.270 nan 0.000 0.540 219 L N 1.049 122.322 121.223 0.084 0.000 2.640 219 L HA 0.071 4.463 4.340 0.087 0.000 0.230 219 L C 0.376 177.228 176.870 -0.030 0.000 1.123 219 L CA 0.172 55.001 54.840 -0.019 0.000 0.900 219 L CB -0.004 42.052 42.059 -0.005 0.000 1.146 219 L HN 0.682 nan 8.230 nan 0.000 0.484 220 D N -0.923 119.505 120.400 0.047 0.000 2.462 220 D HA 0.128 4.820 4.640 0.087 0.000 0.221 220 D C 0.872 177.099 176.300 -0.122 0.000 1.173 220 D CA -0.129 53.886 54.000 0.025 0.000 0.831 220 D CB 0.086 40.954 40.800 0.113 0.000 1.001 220 D HN 0.026 nan 8.370 nan 0.000 0.499 221 G N -0.156 108.525 108.800 -0.199 0.000 2.563 221 G HA2 0.426 4.438 3.960 0.087 0.000 0.283 221 G HA3 0.426 4.438 3.960 0.087 0.000 0.283 221 G C 0.943 175.651 174.900 -0.320 0.000 1.309 221 G CA -0.221 44.556 45.100 -0.540 0.000 1.022 221 G HN 0.164 nan 8.290 nan 0.000 0.501 222 A N -1.443 121.204 122.820 -0.288 0.000 2.016 222 A HA 0.317 4.689 4.320 0.087 0.000 0.217 222 A C 0.480 177.993 177.584 -0.119 0.000 1.162 222 A CA 0.856 52.793 52.037 -0.166 0.000 0.662 222 A CB -0.194 18.729 19.000 -0.128 0.000 0.812 222 A HN 0.290 nan 8.150 nan 0.000 0.450 223 L N -1.045 120.113 121.223 -0.108 0.000 2.381 223 L HA 0.511 4.903 4.340 0.087 0.000 0.274 223 L C -0.783 176.021 176.870 -0.109 0.000 0.988 223 L CA -0.788 54.003 54.840 -0.082 0.000 0.824 223 L CB 0.121 42.157 42.059 -0.038 0.000 1.263 223 L HN 0.184 nan 8.230 nan 0.000 0.410 224 C N 2.095 121.291 119.300 -0.173 0.000 2.716 224 C HA 0.490 5.002 4.460 0.087 0.000 0.366 224 C C 1.084 175.873 174.990 -0.336 0.000 1.073 224 C CA -0.008 58.789 59.018 -0.367 0.000 1.260 224 C CB 1.214 28.657 27.740 -0.494 0.000 1.755 224 C HN 0.975 nan 8.230 nan 0.000 0.475 225 S N 3.090 118.631 115.700 -0.265 0.000 2.540 225 S HA 0.292 4.814 4.470 0.087 0.000 0.218 225 S C -0.004 174.582 174.600 -0.023 0.000 0.977 225 S CA -0.074 58.081 58.200 -0.076 0.000 0.918 225 S CB -0.246 62.986 63.200 0.053 0.000 0.806 225 S HN 0.986 nan 8.310 nan 0.000 0.496 226 Y N 0.371 120.656 120.300 -0.025 0.000 2.693 226 Y HA 0.869 5.469 4.550 0.083 0.000 0.331 226 Y C 0.027 175.920 175.900 -0.012 0.000 1.092 226 Y CA -0.941 57.146 58.100 -0.021 0.000 1.131 226 Y CB 0.324 38.764 38.460 -0.033 0.000 1.318 226 Y HN 0.067 nan 8.280 nan 0.000 0.510 227 T N -3.329 111.348 114.554 0.204 0.000 2.910 227 T HA 0.298 4.700 4.350 0.087 0.000 0.287 227 T C 0.511 175.307 174.700 0.161 0.000 1.050 227 T CA -0.389 61.775 62.100 0.107 0.000 1.011 227 T CB 1.884 70.793 68.868 0.068 0.000 1.195 227 T HN 0.806 nan 8.240 nan 0.000 0.540 228 E N 0.662 120.921 120.200 0.098 0.000 2.153 228 E HA -0.078 4.324 4.350 0.087 0.000 0.194 228 E C 2.357 179.010 176.600 0.088 0.000 0.988 228 E CA 2.306 58.764 56.400 0.096 0.000 0.811 228 E CB -0.727 29.009 29.700 0.060 0.000 0.746 228 E HN 0.779 nan 8.360 nan 0.000 0.466 229 K N 0.919 121.363 120.400 0.074 0.000 2.057 229 K HA -0.160 4.212 4.320 0.087 0.000 0.207 229 K C 1.872 178.518 176.600 0.077 0.000 1.049 229 K CA 1.801 58.126 56.287 0.063 0.000 0.931 229 K CB -1.168 31.361 32.500 0.049 0.000 0.714 229 K HN 0.258 nan 8.250 nan 0.000 0.440 230 D N 0.186 120.643 120.400 0.095 0.000 2.104 230 D HA -0.161 4.531 4.640 0.087 0.000 0.194 230 D C 1.918 178.265 176.300 0.078 0.000 0.994 230 D CA 1.463 55.514 54.000 0.085 0.000 0.830 230 D CB -0.102 40.765 40.800 0.111 0.000 0.959 230 D HN 0.547 nan 8.370 nan 0.000 0.452 231 K N 0.496 120.960 120.400 0.105 0.000 2.002 231 K HA -0.162 4.210 4.320 0.087 0.000 0.209 231 K C 1.976 178.658 176.600 0.136 0.000 1.048 231 K CA 1.068 57.418 56.287 0.104 0.000 0.930 231 K CB 0.103 32.689 32.500 0.143 0.000 0.714 231 K HN 0.003 nan 8.250 nan 0.000 0.438 232 Q N 0.826 120.685 119.800 0.099 0.000 2.124 232 Q HA -0.185 4.207 4.340 0.087 0.000 0.202 232 Q C 1.741 177.783 176.000 0.070 0.000 0.977 232 Q CA 1.723 57.568 55.803 0.070 0.000 0.850 232 Q CB -0.377 28.388 28.738 0.044 0.000 0.901 232 Q HN 0.492 nan 8.270 nan 0.000 0.429 233 D N -0.429 120.024 120.400 0.088 0.000 2.144 233 D HA -0.195 4.497 4.640 0.087 0.000 0.199 233 D C 1.759 178.145 176.300 0.144 0.000 0.984 233 D CA 0.789 54.844 54.000 0.092 0.000 0.834 233 D CB -0.113 40.740 40.800 0.087 0.000 0.955 233 D HN 0.233 nan 8.370 nan 0.000 0.465 234 Y N 0.711 121.034 120.300 0.038 0.000 2.200 234 Y HA -0.046 4.553 4.550 0.083 0.000 0.290 234 Y C 1.848 177.812 175.900 0.108 0.000 1.137 234 Y CA 1.381 59.529 58.100 0.080 0.000 1.163 234 Y CB -0.341 38.131 38.460 0.019 0.000 0.988 234 Y HN 0.031 nan 8.280 nan 0.000 0.518 235 L N -0.383 120.844 121.223 0.006 0.000 2.141 235 L HA -0.166 4.226 4.340 0.087 0.000 0.209 235 L C 2.571 179.388 176.870 -0.087 0.000 1.094 235 L CA 1.203 55.982 54.840 -0.101 0.000 0.763 235 L CB -0.458 41.599 42.059 -0.004 0.000 0.908 235 L HN 0.114 nan 8.230 nan 0.000 0.437 236 R N -0.029 120.451 120.500 -0.034 0.000 2.075 236 R HA -0.104 4.288 4.340 0.087 0.000 0.232 236 R C 2.474 178.759 176.300 -0.026 0.000 1.126 236 R CA 1.232 57.317 56.100 -0.026 0.000 0.963 236 R CB -0.439 29.850 30.300 -0.018 0.000 0.858 236 R HN 0.334 nan 8.270 nan 0.000 0.435 237 A N 1.448 124.250 122.820 -0.030 0.000 1.883 237 A HA -0.159 4.214 4.320 0.087 0.000 0.217 237 A C 2.403 179.768 177.584 -0.366 0.000 1.186 237 A CA 1.785 53.801 52.037 -0.035 0.000 0.624 237 A CB -0.746 18.360 19.000 0.176 0.000 0.822 237 A HN 0.397 nan 8.150 nan 0.000 0.444 238 A N -1.477 120.972 122.820 -0.617 0.000 1.892 238 A HA -0.203 4.169 4.320 0.087 0.000 0.218 238 A C 2.182 179.423 177.584 -0.572 0.000 1.188 238 A CA 1.838 53.232 52.037 -1.072 0.000 0.631 238 A CB -0.962 17.608 19.000 -0.717 0.000 0.822 238 A HN 0.763 nan 8.150 nan 0.000 0.447 239 Y N 0.442 120.516 120.300 -0.377 0.000 2.181 239 Y HA -0.120 4.482 4.550 0.086 0.000 0.288 239 Y C 2.657 178.427 175.900 -0.217 0.000 1.146 239 Y CA 1.496 59.450 58.100 -0.244 0.000 1.164 239 Y CB -0.369 37.995 38.460 -0.161 0.000 0.982 239 Y HN 0.324 nan 8.280 nan 0.000 0.515 240 A N 0.230 123.043 122.820 -0.012 0.000 1.972 240 A HA -0.095 4.277 4.320 0.087 0.000 0.219 240 A C 2.173 179.664 177.584 -0.154 0.000 1.169 240 A CA 1.541 53.558 52.037 -0.033 0.000 0.635 240 A CB -1.278 17.721 19.000 -0.001 0.000 0.810 240 A HN 0.558 nan 8.150 nan 0.000 0.446 241 A N -1.927 120.725 122.820 -0.280 0.000 2.238 241 A HA 0.417 4.789 4.320 0.087 0.000 0.208 241 A C 1.698 179.119 177.584 -0.272 0.000 1.177 241 A CA 1.176 53.049 52.037 -0.274 0.000 0.804 241 A CB -0.901 17.848 19.000 -0.419 0.000 0.823 241 A HN 1.845 nan 8.150 nan 0.000 0.482 242 G N -1.111 107.488 108.800 -0.336 0.000 2.176 242 G HA2 -0.193 3.819 3.960 0.087 0.000 0.232 242 G HA3 -0.193 3.819 3.960 0.087 0.000 0.232 242 G C 0.094 174.795 174.900 -0.331 0.000 0.986 242 G CA 0.057 44.964 45.100 -0.321 0.000 0.643 242 G HN 0.433 nan 8.290 nan 0.000 0.522 243 I N 0.683 121.034 120.570 -0.366 0.000 2.474 243 I HA 0.418 4.640 4.170 0.087 0.000 0.287 243 I C 1.436 177.398 176.117 -0.258 0.000 1.048 243 I CA -0.632 60.503 61.300 -0.276 0.000 1.383 243 I CB 1.081 38.908 38.000 -0.289 0.000 1.412 243 I HN -0.052 nan 8.210 nan 0.000 0.531 244 R N 3.621 124.024 120.500 -0.162 0.000 2.469 244 R HA 0.227 4.619 4.340 0.087 0.000 0.250 244 R C -0.512 175.762 176.300 -0.043 0.000 0.909 244 R CA -0.014 56.028 56.100 -0.095 0.000 1.050 244 R CB -0.005 30.234 30.300 -0.101 0.000 1.256 244 R HN 0.805 nan 8.270 nan 0.000 0.550 245 N N 0.115 118.786 118.700 -0.049 0.000 2.708 245 N HA 0.338 5.130 4.740 0.087 0.000 0.257 245 N C -1.056 174.447 175.510 -0.012 0.000 1.373 245 N CA -0.654 52.380 53.050 -0.026 0.000 0.843 245 N CB 1.431 39.898 38.487 -0.032 0.000 1.503 245 N HN -0.150 nan 8.380 nan 0.000 0.504 246 I N -0.019 120.558 120.570 0.010 0.000 2.533 246 I HA 0.449 4.671 4.170 0.087 0.000 0.290 246 I C -0.590 175.554 176.117 0.046 0.000 1.056 246 I CA -0.494 60.829 61.300 0.038 0.000 1.057 246 I CB 1.951 39.986 38.000 0.059 0.000 1.240 246 I HN 0.804 nan 8.210 nan 0.000 0.423 247 E N 4.871 125.100 120.200 0.049 0.000 2.310 247 E HA 0.535 4.937 4.350 0.087 0.000 0.243 247 E C -0.778 175.859 176.600 0.061 0.000 1.027 247 E CA -0.775 55.655 56.400 0.050 0.000 0.887 247 E CB 1.182 30.890 29.700 0.014 0.000 1.828 247 E HN 0.440 nan 8.360 nan 0.000 0.456 248 M N -0.467 119.160 119.600 0.045 0.000 2.347 248 M HA 0.343 4.875 4.480 0.087 0.000 0.324 248 M C -0.246 176.067 176.300 0.021 0.000 1.028 248 M CA 0.305 55.637 55.300 0.054 0.000 0.988 248 M CB 0.544 33.182 32.600 0.063 0.000 1.528 248 M HN 0.531 nan 8.290 nan 0.000 0.550 249 E N -0.303 119.884 120.200 -0.022 0.000 2.633 249 E HA 0.285 4.687 4.350 0.087 0.000 0.222 249 E C 1.614 178.151 176.600 -0.104 0.000 0.899 249 E CA 0.296 56.636 56.400 -0.099 0.000 1.292 249 E CB 0.306 29.875 29.700 -0.219 0.000 1.257 249 E HN 0.307 nan 8.360 nan 0.000 0.626 250 A N 0.685 123.472 122.820 -0.055 0.000 1.908 250 A HA -0.215 4.157 4.320 0.087 0.000 0.218 250 A C 2.167 179.761 177.584 0.015 0.000 1.181 250 A CA 2.085 54.114 52.037 -0.013 0.000 0.627 250 A CB -0.597 18.403 19.000 -0.001 0.000 0.818 250 A HN 0.176 nan 8.150 nan 0.000 0.445 251 S N -0.424 115.261 115.700 -0.025 0.000 2.348 251 S HA -0.163 4.359 4.470 0.087 0.000 0.221 251 S C 1.994 176.382 174.600 -0.353 0.000 1.033 251 S CA 1.782 59.941 58.200 -0.069 0.000 1.010 251 S CB -0.688 62.568 63.200 0.092 0.000 0.891 251 S HN 0.592 nan 8.310 nan 0.000 0.442 252 V N 0.459 120.007 119.914 -0.610 0.000 2.490 252 V HA -0.117 4.055 4.120 0.087 0.000 0.250 252 V C 1.883 177.748 176.094 -0.381 0.000 1.061 252 V CA 1.646 63.440 62.300 -0.843 0.000 1.064 252 V CB -1.208 30.225 31.823 -0.651 0.000 0.670 252 V HN 0.421 nan 8.190 nan 0.000 0.461 253 F N 2.314 122.059 119.950 -0.342 0.000 2.069 253 F HA -0.078 4.495 4.527 0.078 0.000 0.298 253 F C 2.426 178.109 175.800 -0.195 0.000 1.113 253 F CA 1.687 59.541 58.000 -0.244 0.000 1.214 253 F CB -0.735 38.143 39.000 -0.203 0.000 0.978 253 F HN 0.113 nan 8.300 nan 0.000 0.474 254 A N 0.448 123.174 122.820 -0.156 0.000 1.877 254 A HA -0.040 4.332 4.320 0.087 0.000 0.216 254 A C 2.434 179.886 177.584 -0.219 0.000 1.186 254 A CA 1.926 53.842 52.037 -0.202 0.000 0.620 254 A CB -1.649 17.325 19.000 -0.045 0.000 0.822 254 A HN 0.549 nan 8.150 nan 0.000 0.443 255 A N -0.462 122.241 122.820 -0.196 0.000 1.883 255 A HA -0.193 4.179 4.320 0.087 0.000 0.217 255 A C 2.302 179.779 177.584 -0.179 0.000 1.186 255 A CA 2.046 53.997 52.037 -0.143 0.000 0.624 255 A CB -0.580 18.351 19.000 -0.116 0.000 0.822 255 A HN 0.538 nan 8.150 nan 0.000 0.444 256 M N -1.262 118.179 119.600 -0.265 0.000 2.175 256 M HA -0.151 4.381 4.480 0.087 0.000 0.264 256 M C 2.370 178.502 176.300 -0.280 0.000 1.063 256 M CA 1.156 56.295 55.300 -0.269 0.000 1.119 256 M CB -0.573 31.835 32.600 -0.321 0.000 1.377 256 M HN 0.578 nan 8.290 nan 0.000 0.415 257 C N 0.562 119.642 119.300 -0.367 0.000 2.453 257 C HA -0.104 4.408 4.460 0.087 0.000 0.277 257 C C 2.458 177.316 174.990 -0.220 0.000 1.262 257 C CA 0.820 59.631 59.018 -0.346 0.000 1.718 257 C CB -1.350 26.076 27.740 -0.523 0.000 2.031 257 C HN 0.565 nan 8.230 nan 0.000 0.480 258 N N 1.378 119.964 118.700 -0.191 0.000 2.149 258 N HA -0.101 4.691 4.740 0.087 0.000 0.188 258 N C 1.816 177.268 175.510 -0.096 0.000 1.019 258 N CA 1.767 54.745 53.050 -0.119 0.000 0.857 258 N CB -0.558 37.875 38.487 -0.089 0.000 0.997 258 N HN 0.562 nan 8.380 nan 0.000 0.426 259 A N -0.072 122.685 122.820 -0.105 0.000 1.930 259 A HA -0.091 4.281 4.320 0.087 0.000 0.217 259 A C 2.112 179.644 177.584 -0.087 0.000 1.175 259 A CA 1.065 53.053 52.037 -0.082 0.000 0.627 259 A CB -0.522 18.431 19.000 -0.079 0.000 0.815 259 A HN 0.449 nan 8.150 nan 0.000 0.443 260 C N -0.765 118.468 119.300 -0.112 0.000 2.693 260 C HA 0.484 4.996 4.460 0.087 0.000 0.286 260 C C 1.745 176.685 174.990 -0.083 0.000 1.277 260 C CA -0.210 58.746 59.018 -0.102 0.000 1.705 260 C CB -1.222 26.443 27.740 -0.125 0.000 1.879 260 C HN 1.036 nan 8.230 nan 0.000 0.607 261 G N 1.460 110.211 108.800 -0.080 0.000 2.249 261 G HA2 -0.255 3.757 3.960 0.087 0.000 0.273 261 G HA3 -0.255 3.757 3.960 0.087 0.000 0.273 261 G C -0.205 174.657 174.900 -0.063 0.000 1.036 261 G CA 0.005 45.068 45.100 -0.062 0.000 0.824 261 G HN 0.587 nan 8.290 nan 0.000 0.504 262 L N 0.220 121.388 121.223 -0.092 0.000 2.307 262 L HA 0.510 4.902 4.340 0.087 0.000 0.282 262 L C 1.160 177.978 176.870 -0.087 0.000 1.051 262 L CA -1.076 53.712 54.840 -0.086 0.000 0.804 262 L CB 1.008 42.997 42.059 -0.116 0.000 1.197 262 L HN 0.086 nan 8.230 nan 0.000 0.431 263 R N 2.867 123.343 120.500 -0.041 0.000 2.370 263 R HA 0.597 4.989 4.340 0.087 0.000 0.309 263 R C -0.439 175.851 176.300 -0.018 0.000 1.059 263 R CA -0.175 55.913 56.100 -0.019 0.000 0.981 263 R CB 0.676 30.993 30.300 0.027 0.000 0.972 263 R HN 0.703 nan 8.270 nan 0.000 0.437 264 A N 1.726 124.523 122.820 -0.039 0.000 2.556 264 A HA 0.844 5.217 4.320 0.087 0.000 0.294 264 A C -1.350 176.267 177.584 0.056 0.000 1.091 264 A CA -0.546 51.483 52.037 -0.014 0.000 0.704 264 A CB 2.188 21.041 19.000 -0.246 0.000 1.300 264 A HN 0.739 nan 8.150 nan 0.000 0.406 265 A N 0.037 122.954 122.820 0.161 0.000 2.556 265 A HA 0.776 5.148 4.320 0.087 0.000 0.294 265 A C -1.491 176.168 177.584 0.125 0.000 1.091 265 A CA -0.507 51.583 52.037 0.088 0.000 0.704 265 A CB 1.547 20.511 19.000 -0.059 0.000 1.300 265 A HN 1.517 nan 8.150 nan 0.000 0.406 266 V N 1.074 121.003 119.914 0.026 0.000 2.483 266 V HA 0.542 4.714 4.120 0.087 0.000 0.297 266 V C -0.860 175.183 176.094 -0.086 0.000 1.027 266 V CA -0.475 61.782 62.300 -0.071 0.000 0.855 266 V CB 1.574 33.365 31.823 -0.053 0.000 0.995 266 V HN 0.693 nan 8.190 nan 0.000 0.424 267 V N 4.123 123.966 119.914 -0.118 0.000 2.380 267 V HA 0.423 4.595 4.120 0.087 0.000 0.286 267 V C -0.364 175.661 176.094 -0.115 0.000 1.015 267 V CA -0.306 61.934 62.300 -0.101 0.000 0.834 267 V CB 1.404 33.171 31.823 -0.095 0.000 1.009 267 V HN 0.972 nan 8.190 nan 0.000 0.428 268 C N 4.117 123.355 119.300 -0.104 0.000 2.507 268 C HA 0.684 5.196 4.460 0.087 0.000 0.319 268 C C 0.319 175.233 174.990 -0.126 0.000 1.208 268 C CA -0.740 58.211 59.018 -0.111 0.000 1.619 268 C CB 1.842 29.528 27.740 -0.091 0.000 2.230 268 C HN 0.667 nan 8.230 nan 0.000 0.492 269 V N 3.718 123.541 119.914 -0.151 0.000 2.686 269 V HA 0.606 4.778 4.120 0.087 0.000 0.295 269 V C 0.540 176.546 176.094 -0.146 0.000 1.057 269 V CA 0.249 62.434 62.300 -0.192 0.000 1.012 269 V CB 2.008 33.690 31.823 -0.235 0.000 1.006 269 V HN 1.068 nan 8.190 nan 0.000 0.477 270 T N 4.834 119.287 114.554 -0.169 0.000 2.882 270 T HA 0.451 4.853 4.350 0.087 0.000 0.287 270 T C 0.670 175.301 174.700 -0.115 0.000 0.992 270 T CA -0.619 61.411 62.100 -0.116 0.000 1.076 270 T CB 1.247 70.055 68.868 -0.100 0.000 0.961 270 T HN 0.521 nan 8.240 nan 0.000 0.490 271 L N 2.046 123.254 121.223 -0.024 0.000 2.590 271 L HA 0.435 4.827 4.340 0.087 0.000 0.227 271 L C 0.349 177.261 176.870 0.070 0.000 1.099 271 L CA -0.053 54.820 54.840 0.056 0.000 0.872 271 L CB -0.212 41.882 42.059 0.058 0.000 1.088 271 L HN 0.697 nan 8.230 nan 0.000 0.479 272 L N -5.296 115.944 121.223 0.028 0.000 2.869 272 L HA 0.471 4.863 4.340 0.087 0.000 0.265 272 L C -0.746 176.132 176.870 0.014 0.000 1.011 272 L CA -0.823 54.038 54.840 0.036 0.000 0.913 272 L CB 1.374 43.462 42.059 0.048 0.000 1.490 272 L HN -0.344 nan 8.230 nan 0.000 0.410 273 N N 0.583 119.291 118.700 0.014 0.000 2.575 273 N HA 0.247 5.039 4.740 0.087 0.000 0.275 273 N C 0.791 176.307 175.510 0.009 0.000 1.202 273 N CA 0.085 53.138 53.050 0.005 0.000 0.945 273 N CB -0.287 38.198 38.487 -0.002 0.000 1.247 273 N HN 0.790 nan 8.380 nan 0.000 0.510 274 R N -0.154 120.357 120.500 0.019 0.000 2.944 274 R HA -0.351 4.041 4.340 0.087 0.000 0.382 274 R C 1.594 177.905 176.300 0.017 0.000 0.737 274 R CA 2.720 58.834 56.100 0.024 0.000 0.206 274 R CB -1.448 28.867 30.300 0.026 0.000 0.584 274 R HN 0.274 nan 8.270 nan 0.000 0.227 275 L N 0.133 121.360 121.223 0.005 0.000 2.173 275 L HA -0.351 4.041 4.340 0.087 0.000 0.239 275 L C 2.229 179.099 176.870 -0.000 0.000 1.123 275 L CA 2.321 57.157 54.840 -0.007 0.000 0.847 275 L CB -0.807 41.227 42.059 -0.042 0.000 0.940 275 L HN 0.480 nan 8.230 nan 0.000 0.450 276 E N 0.113 120.311 120.200 -0.002 0.000 2.492 276 E HA 0.003 4.405 4.350 0.087 0.000 0.204 276 E C 0.958 177.568 176.600 0.016 0.000 1.073 276 E CA 0.427 56.830 56.400 0.004 0.000 0.887 276 E CB -0.231 29.472 29.700 0.006 0.000 0.813 276 E HN 0.652 nan 8.360 nan 0.000 0.562 277 G N 0.413 109.227 108.800 0.022 0.000 2.384 277 G HA2 -0.157 3.855 3.960 0.087 0.000 0.668 277 G HA3 -0.157 3.855 3.960 0.087 0.000 0.668 277 G C -0.667 174.254 174.900 0.035 0.000 1.280 277 G CA -0.368 44.750 45.100 0.031 0.000 0.992 277 G HN 0.044 nan 8.290 nan 0.000 0.512 278 D N 0.661 121.086 120.400 0.041 0.000 2.369 278 D HA 0.111 4.803 4.640 0.087 0.000 0.211 278 D C 1.297 177.630 176.300 0.054 0.000 1.077 278 D CA 0.418 54.446 54.000 0.047 0.000 0.842 278 D CB 0.299 41.126 40.800 0.045 0.000 0.947 278 D HN 0.616 nan 8.370 nan 0.000 0.509 279 Q N 1.035 120.864 119.800 0.048 0.000 2.337 279 Q HA 0.079 4.471 4.340 0.087 0.000 0.270 279 Q C -0.066 175.964 176.000 0.050 0.000 1.002 279 Q CA 0.282 56.114 55.803 0.049 0.000 0.888 279 Q CB 1.320 30.082 28.738 0.041 0.000 1.222 279 Q HN 0.184 nan 8.270 nan 0.000 0.400 280 I N 3.009 123.611 120.570 0.052 0.000 2.307 280 I HA 0.050 4.272 4.170 0.087 0.000 0.287 280 I C 0.366 176.510 176.117 0.045 0.000 1.054 280 I CA -0.275 61.056 61.300 0.053 0.000 1.218 280 I CB 0.944 38.977 38.000 0.054 0.000 1.398 280 I HN 0.645 nan 8.210 nan 0.000 0.475 281 S N 2.240 117.968 115.700 0.046 0.000 2.528 281 S HA 0.050 4.572 4.470 0.087 0.000 0.219 281 S C 0.933 175.551 174.600 0.030 0.000 0.985 281 S CA -0.079 58.143 58.200 0.037 0.000 0.914 281 S CB 0.109 63.331 63.200 0.036 0.000 0.776 281 S HN 0.611 nan 8.310 nan 0.000 0.526 282 S N 3.808 119.529 115.700 0.034 0.000 2.537 282 S HA 0.211 4.733 4.470 0.087 0.000 0.286 282 S C -2.220 172.359 174.600 -0.034 0.000 1.299 282 S CA -0.830 57.367 58.200 -0.006 0.000 1.067 282 S CB 0.275 63.465 63.200 -0.015 0.000 0.864 282 S HN 0.196 nan 8.310 nan 0.000 0.494 283 P HA 0.052 nan 4.420 nan 0.000 0.270 283 P C 1.106 178.388 177.300 -0.030 0.000 1.223 283 P CA -0.321 62.769 63.100 -0.017 0.000 0.785 283 P CB 0.328 32.017 31.700 -0.018 0.000 0.923 284 H N 1.790 120.820 119.070 -0.067 0.000 2.321 284 H HA -0.226 4.382 4.556 0.087 0.000 0.295 284 H C 0.851 176.122 175.328 -0.094 0.000 1.102 284 H CA 2.376 58.383 56.048 -0.068 0.000 1.266 284 H CB -0.178 29.557 29.762 -0.044 0.000 1.363 284 H HN 0.353 nan 8.280 nan 0.000 0.492 285 D N 0.006 120.450 120.400 0.074 0.000 2.116 285 D HA -0.133 4.559 4.640 0.087 0.000 0.193 285 D C 2.548 178.759 176.300 -0.148 0.000 0.998 285 D CA 1.269 55.268 54.000 -0.002 0.000 0.836 285 D CB -0.374 40.429 40.800 0.005 0.000 0.951 285 D HN 0.254 nan 8.370 nan 0.000 0.449 286 V N 0.903 120.681 119.914 -0.226 0.000 2.358 286 V HA -0.184 3.988 4.120 0.087 0.000 0.246 286 V C 2.664 178.333 176.094 -0.709 0.000 1.047 286 V CA 0.993 63.023 62.300 -0.450 0.000 1.035 286 V CB -0.474 31.078 31.823 -0.451 0.000 0.658 286 V HN 0.181 nan 8.190 nan 0.000 0.452 287 L N 0.360 121.279 121.223 -0.507 0.000 2.042 287 L HA -0.197 4.196 4.340 0.087 0.000 0.210 287 L C 2.767 179.471 176.870 -0.278 0.000 1.076 287 L CA 1.704 56.318 54.840 -0.377 0.000 0.749 287 L CB -0.883 41.028 42.059 -0.246 0.000 0.893 287 L HN 0.366 nan 8.230 nan 0.000 0.432 288 A N -0.689 121.950 122.820 -0.303 0.000 1.940 288 A HA -0.246 4.126 4.320 0.087 0.000 0.219 288 A C 2.338 179.841 177.584 -0.135 0.000 1.176 288 A CA 1.782 53.691 52.037 -0.214 0.000 0.631 288 A CB -0.460 18.427 19.000 -0.190 0.000 0.814 288 A HN 0.428 nan 8.150 nan 0.000 0.446 289 E N -0.802 119.306 120.200 -0.152 0.000 2.072 289 E HA -0.160 4.242 4.350 0.087 0.000 0.191 289 E C 1.792 178.404 176.600 0.020 0.000 0.985 289 E CA 1.066 57.423 56.400 -0.071 0.000 0.801 289 E CB -0.284 29.378 29.700 -0.065 0.000 0.750 289 E HN 0.840 nan 8.360 nan 0.000 0.452 290 Y N 0.665 120.894 120.300 -0.120 0.000 2.165 290 Y HA -0.231 4.371 4.550 0.086 0.000 0.286 290 Y C 2.745 178.536 175.900 -0.181 0.000 1.155 290 Y CA 0.560 58.566 58.100 -0.157 0.000 1.164 290 Y CB 0.004 38.389 38.460 -0.125 0.000 0.978 290 Y HN 0.091 nan 8.280 nan 0.000 0.513 291 Q N 0.497 120.303 119.800 0.011 0.000 2.197 291 Q HA -0.247 4.145 4.340 0.087 0.000 0.207 291 Q C 1.796 177.741 176.000 -0.092 0.000 0.984 291 Q CA 1.555 57.325 55.803 -0.055 0.000 0.869 291 Q CB -0.362 28.332 28.738 -0.072 0.000 0.906 291 Q HN 0.688 nan 8.270 nan 0.000 0.426 292 Q N -0.532 119.206 119.800 -0.104 0.000 2.424 292 Q HA 0.045 4.437 4.340 0.087 0.000 0.204 292 Q C 1.921 177.799 176.000 -0.203 0.000 0.933 292 Q CA -0.047 55.666 55.803 -0.149 0.000 0.929 292 Q CB 0.160 28.810 28.738 -0.146 0.000 1.037 292 Q HN 0.272 nan 8.270 nan 0.000 0.511 293 R N 0.738 121.081 120.500 -0.261 0.000 2.083 293 R HA -0.148 4.244 4.340 0.087 0.000 0.237 293 R C -0.701 175.389 176.300 -0.350 0.000 1.137 293 R CA 1.625 57.421 56.100 -0.506 0.000 0.951 293 R CB -1.319 28.399 30.300 -0.970 0.000 0.851 293 R HN 0.214 nan 8.270 nan 0.000 0.434 294 P HA -0.225 nan 4.420 nan 0.000 0.215 294 P C 1.149 178.429 177.300 -0.033 0.000 1.153 294 P CA 1.266 64.287 63.100 -0.132 0.000 0.853 294 P CB -0.121 31.498 31.700 -0.135 0.000 0.788 295 Q N 0.136 119.916 119.800 -0.034 0.000 2.096 295 Q HA -0.231 4.161 4.340 0.087 0.000 0.204 295 Q C 2.191 178.174 176.000 -0.028 0.000 0.982 295 Q CA 1.712 57.568 55.803 0.089 0.000 0.850 295 Q CB -0.295 28.438 28.738 -0.009 0.000 0.901 295 Q HN 0.152 nan 8.270 nan 0.000 0.422 296 R N -0.064 120.326 120.500 -0.183 0.000 2.066 296 R HA -0.131 4.261 4.340 0.087 0.000 0.232 296 R C 2.501 178.912 176.300 0.186 0.000 1.131 296 R CA 1.252 57.293 56.100 -0.099 0.000 0.955 296 R CB -0.478 29.832 30.300 0.018 0.000 0.851 296 R HN 0.302 nan 8.270 nan 0.000 0.432 297 L N 0.932 122.297 121.223 0.236 0.000 2.017 297 L HA -0.139 4.253 4.340 0.087 0.000 0.208 297 L C 2.084 179.091 176.870 0.228 0.000 1.073 297 L CA 1.636 56.629 54.840 0.255 0.000 0.745 297 L CB -0.460 41.755 42.059 0.261 0.000 0.894 297 L HN -0.099 nan 8.230 nan 0.000 0.432 298 V N 0.181 120.228 119.914 0.222 0.000 2.358 298 V HA -0.179 3.993 4.120 0.087 0.000 0.246 298 V C 2.652 178.971 176.094 0.375 0.000 1.047 298 V CA 1.687 64.158 62.300 0.284 0.000 1.035 298 V CB -1.638 30.344 31.823 0.264 0.000 0.658 298 V HN 0.629 nan 8.190 nan 0.000 0.452 299 G N -1.317 107.708 108.800 0.375 0.000 2.442 299 G HA2 -0.310 3.702 3.960 0.087 0.000 0.219 299 G HA3 -0.310 3.702 3.960 0.087 0.000 0.219 299 G C 1.557 176.557 174.900 0.166 0.000 1.141 299 G CA 0.796 46.060 45.100 0.273 0.000 0.763 299 G HN 0.432 nan 8.290 nan 0.000 0.554 300 Q N -0.331 119.594 119.800 0.208 0.000 2.119 300 Q HA -0.089 4.303 4.340 0.087 0.000 0.201 300 Q C 2.226 178.286 176.000 0.099 0.000 0.972 300 Q CA 1.078 56.958 55.803 0.129 0.000 0.847 300 Q CB -0.304 28.517 28.738 0.138 0.000 0.903 300 Q HN 0.545 nan 8.270 nan 0.000 0.433 301 F N 0.760 120.720 119.950 0.015 0.000 2.095 301 F HA -0.212 4.368 4.527 0.089 0.000 0.298 301 F C 1.995 177.726 175.800 -0.115 0.000 1.104 301 F CA 1.461 59.450 58.000 -0.018 0.000 1.232 301 F CB -0.248 38.758 39.000 0.010 0.000 0.987 301 F HN -0.003 nan 8.300 nan 0.000 0.475 302 I N 0.581 120.948 120.570 -0.339 0.000 2.252 302 I HA -0.286 3.936 4.170 0.087 0.000 0.245 302 I C 2.543 178.376 176.117 -0.474 0.000 1.102 302 I CA 1.634 62.474 61.300 -0.766 0.000 1.385 302 I CB -0.659 36.987 38.000 -0.590 0.000 1.064 302 I HN 0.177 nan 8.210 nan 0.000 0.414 303 K N 1.839 122.099 120.400 -0.233 0.000 2.032 303 K HA -0.267 4.105 4.320 0.087 0.000 0.209 303 K C 2.474 178.995 176.600 -0.131 0.000 1.048 303 K CA 2.354 58.559 56.287 -0.137 0.000 0.927 303 K CB -0.136 32.317 32.500 -0.078 0.000 0.712 303 K HN 0.221 nan 8.250 nan 0.000 0.441 304 K N 1.358 121.668 120.400 -0.149 0.000 2.057 304 K HA -0.059 4.314 4.320 0.087 0.000 0.206 304 K C 2.096 178.609 176.600 -0.145 0.000 1.050 304 K CA 1.335 57.550 56.287 -0.119 0.000 0.935 304 K CB -0.576 31.874 32.500 -0.083 0.000 0.715 304 K HN 0.119 nan 8.250 nan 0.000 0.439 305 R N 0.032 120.366 120.500 -0.277 0.000 2.105 305 R HA 0.056 4.448 4.340 0.087 0.000 0.239 305 R C 2.101 178.385 176.300 -0.026 0.000 1.135 305 R CA 1.203 57.192 56.100 -0.185 0.000 0.967 305 R CB -0.610 29.521 30.300 -0.281 0.000 0.861 305 R HN 0.512 nan 8.270 nan 0.000 0.442 306 L N 0.107 121.309 121.223 -0.035 0.000 2.612 306 L HA 0.121 4.513 4.340 0.087 0.000 0.230 306 L C 1.038 177.915 176.870 0.012 0.000 1.140 306 L CA -0.094 54.771 54.840 0.041 0.000 0.896 306 L CB -0.064 42.038 42.059 0.071 0.000 1.065 306 L HN 0.096 nan 8.230 nan 0.000 0.447 307 M N 0.000 119.591 119.600 -0.016 0.000 2.572 307 M HA 0.000 4.532 4.480 0.087 0.000 0.227 307 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 307 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 307 M HN 0.000 nan 8.290 nan 0.000 0.411