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 3bn1_1_C DATA FIRST_RESID 7 DATA SEQUENCE ISVAAPRLDG NERDYVLECM DTTWISSVGR FIVEFEKAFA DYCGVKHAIA DATA SEQUENCE CNNGTTALHL ALVAMGIGPG DEVIVPSLTY IASANSVTYC GATPVLVDND DATA SEQUENCE PRTFNLDAAK LEALITPRTK AIMPVHLYGQ ICDMDPILEV ARRHNLLVIE DATA SEQUENCE DAAEAVGATY RGKKSGSLGD CATFSFFGNX IITTGEGGMI TTNDDDLAAK DATA SEQUENCE MRLLRGQGMD PNRRYWFPIV GFNYRMTNIQ AAIGLAQLER VDEHLAARER DATA SEQUENCE VVGWYEQKLA RLGNRVTKPH VALTGRHVFW MYTVRLGEGL STTRDQVIKD DATA SEQUENCE LDALGIESRP VFHPMHIMPP YAHLATDDLK IAEACGVDGL NLPTHAGLTE DATA SEQUENCE ADIDRVIAAL DQVLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.170 176.117 0.088 0.000 1.063 7 I CA 0.000 61.341 61.300 0.069 0.000 1.566 7 I CB 0.000 38.025 38.000 0.042 0.000 1.214 8 S N 3.893 119.673 115.700 0.133 0.000 2.654 8 S HA 0.541 5.008 4.470 -0.005 0.000 0.283 8 S C 0.769 175.467 174.600 0.163 0.000 1.180 8 S CA -0.699 57.558 58.200 0.095 0.000 1.021 8 S CB 2.743 65.948 63.200 0.009 0.000 1.018 8 S HN 0.316 nan 8.310 nan 0.000 0.532 9 V N 0.868 120.836 119.914 0.090 0.000 2.358 9 V HA 0.160 4.277 4.120 -0.005 0.000 0.246 9 V C 1.178 177.360 176.094 0.146 0.000 1.047 9 V CA 2.096 64.449 62.300 0.088 0.000 1.035 9 V CB -0.652 31.169 31.823 -0.003 0.000 0.658 9 V HN 1.097 nan 8.190 nan 0.000 0.452 10 A N -1.761 121.079 122.820 0.034 0.000 2.587 10 A HA 0.906 5.223 4.320 -0.005 0.000 0.293 10 A C -0.943 176.460 177.584 -0.302 0.000 1.087 10 A CA 0.073 52.077 52.037 -0.056 0.000 0.692 10 A CB 1.929 20.954 19.000 0.041 0.000 1.291 10 A HN 0.881 nan 8.150 nan 0.000 0.407 11 A N 1.353 123.938 122.820 -0.393 0.000 2.555 11 A HA 0.770 5.087 4.320 -0.005 0.000 0.297 11 A C -3.253 174.218 177.584 -0.189 0.000 1.060 11 A CA -1.013 50.813 52.037 -0.352 0.000 0.710 11 A CB 0.662 19.318 19.000 -0.574 0.000 1.282 11 A HN 0.552 nan 8.150 nan 0.000 0.399 12 P HA 0.471 nan 4.420 nan 0.000 0.271 12 P C -0.598 176.645 177.300 -0.095 0.000 1.218 12 P CA -0.108 62.925 63.100 -0.111 0.000 0.780 12 P CB 0.479 32.114 31.700 -0.110 0.000 0.901 13 R N 2.699 123.132 120.500 -0.111 0.000 2.472 13 R HA 0.331 4.668 4.340 -0.005 0.000 0.294 13 R C -0.979 175.286 176.300 -0.059 0.000 1.243 13 R CA -0.419 55.645 56.100 -0.060 0.000 1.023 13 R CB 0.214 30.494 30.300 -0.032 0.000 1.157 13 R HN 0.443 nan 8.270 nan 0.000 0.530 14 L N 4.957 126.157 121.223 -0.037 0.000 2.475 14 L HA 0.294 4.631 4.340 -0.005 0.000 0.253 14 L C 0.243 177.109 176.870 -0.007 0.000 1.137 14 L CA -0.450 54.369 54.840 -0.036 0.000 1.058 14 L CB 0.648 42.665 42.059 -0.070 0.000 1.382 14 L HN 0.505 nan 8.230 nan 0.000 0.416 15 D N -0.029 120.405 120.400 0.056 0.000 2.525 15 D HA 0.221 4.858 4.640 -0.005 0.000 0.229 15 D C 0.626 176.920 176.300 -0.009 0.000 1.202 15 D CA -0.179 53.840 54.000 0.032 0.000 0.828 15 D CB 0.958 41.801 40.800 0.071 0.000 1.008 15 D HN 0.395 nan 8.370 nan 0.000 0.493 16 G N 0.101 108.873 108.800 -0.047 0.000 3.302 16 G HA2 0.099 4.056 3.960 -0.005 0.000 0.170 16 G HA3 0.099 4.056 3.960 -0.005 0.000 0.170 16 G C 0.441 175.221 174.900 -0.201 0.000 1.119 16 G CA -0.562 44.473 45.100 -0.110 0.000 0.826 16 G HN 0.033 nan 8.290 nan 0.000 0.646 17 N N 0.557 119.043 118.700 -0.355 0.000 2.362 17 N HA 0.080 4.818 4.740 -0.005 0.000 0.204 17 N C 1.467 176.548 175.510 -0.715 0.000 1.166 17 N CA 0.156 52.827 53.050 -0.632 0.000 0.831 17 N CB 0.667 38.508 38.487 -1.077 0.000 1.008 17 N HN 0.443 nan 8.380 nan 0.000 0.472 18 E N 0.858 120.813 120.200 -0.408 0.000 2.049 18 E HA -0.151 4.196 4.350 -0.005 0.000 0.198 18 E C 1.919 178.388 176.600 -0.219 0.000 1.007 18 E CA 1.034 57.258 56.400 -0.294 0.000 0.809 18 E CB -0.007 29.578 29.700 -0.193 0.000 0.749 18 E HN 0.239 nan 8.360 nan 0.000 0.450 19 R N 0.724 121.123 120.500 -0.168 0.000 2.082 19 R HA -0.210 4.127 4.340 -0.005 0.000 0.234 19 R C 2.137 178.387 176.300 -0.083 0.000 1.136 19 R CA 1.961 57.998 56.100 -0.105 0.000 0.935 19 R CB -0.511 29.741 30.300 -0.081 0.000 0.842 19 R HN 0.275 nan 8.270 nan 0.000 0.430 20 D N -0.222 120.120 120.400 -0.098 0.000 2.116 20 D HA -0.237 4.400 4.640 -0.005 0.000 0.193 20 D C 1.743 178.115 176.300 0.119 0.000 0.998 20 D CA 1.579 55.574 54.000 -0.008 0.000 0.836 20 D CB -0.273 40.513 40.800 -0.024 0.000 0.951 20 D HN 0.253 nan 8.370 nan 0.000 0.449 21 Y N 0.434 120.654 120.300 -0.134 0.000 2.242 21 Y HA -0.043 4.504 4.550 -0.005 0.000 0.291 21 Y C 2.772 178.400 175.900 -0.453 0.000 1.137 21 Y CA 0.097 58.004 58.100 -0.322 0.000 1.181 21 Y CB -0.951 37.170 38.460 -0.565 0.000 0.989 21 Y HN -0.080 nan 8.280 nan 0.000 0.527 22 V N -0.024 119.799 119.914 -0.151 0.000 2.307 22 V HA -0.275 3.842 4.120 -0.005 0.000 0.245 22 V C 2.506 178.579 176.094 -0.036 0.000 1.045 22 V CA 1.366 63.584 62.300 -0.137 0.000 1.024 22 V CB -0.888 30.868 31.823 -0.112 0.000 0.651 22 V HN 0.307 nan 8.190 nan 0.000 0.449 23 L N -0.001 121.220 121.223 -0.004 0.000 2.079 23 L HA -0.259 4.078 4.340 -0.005 0.000 0.210 23 L C 2.611 179.524 176.870 0.072 0.000 1.081 23 L CA 2.097 56.956 54.840 0.031 0.000 0.752 23 L CB -0.525 41.553 42.059 0.031 0.000 0.896 23 L HN 0.498 nan 8.230 nan 0.000 0.433 24 E N -0.448 119.816 120.200 0.107 0.000 2.110 24 E HA -0.240 4.107 4.350 -0.005 0.000 0.193 24 E C 2.326 179.045 176.600 0.199 0.000 0.988 24 E CA 1.658 58.161 56.400 0.172 0.000 0.804 24 E CB 0.003 29.872 29.700 0.281 0.000 0.745 24 E HN 0.544 nan 8.360 nan 0.000 0.458 25 C N 0.657 120.060 119.300 0.171 0.000 2.446 25 C HA -0.089 4.368 4.460 -0.005 0.000 0.277 25 C C 2.592 177.683 174.990 0.170 0.000 1.275 25 C CA 0.469 59.614 59.018 0.213 0.000 1.727 25 C CB -0.639 27.181 27.740 0.132 0.000 2.010 25 C HN 0.559 nan 8.230 nan 0.000 0.486 26 M N 0.699 120.362 119.600 0.104 0.000 2.132 26 M HA -0.083 4.394 4.480 -0.005 0.000 0.263 26 M C 1.624 177.978 176.300 0.090 0.000 1.065 26 M CA 1.630 56.977 55.300 0.079 0.000 1.122 26 M CB -1.471 31.159 32.600 0.049 0.000 1.365 26 M HN 0.344 nan 8.290 nan 0.000 0.411 27 D N 0.112 120.572 120.400 0.101 0.000 2.183 27 D HA -0.063 4.574 4.640 -0.005 0.000 0.203 27 D C 2.000 178.374 176.300 0.123 0.000 0.969 27 D CA 1.799 55.856 54.000 0.095 0.000 0.842 27 D CB -0.137 40.714 40.800 0.085 0.000 0.957 27 D HN 0.457 nan 8.370 nan 0.000 0.484 28 T N -2.635 112.027 114.554 0.182 0.000 3.081 28 T HA -0.017 4.330 4.350 -0.005 0.000 0.255 28 T C 1.275 176.168 174.700 0.322 0.000 1.113 28 T CA 1.270 63.533 62.100 0.272 0.000 1.082 28 T CB -0.109 68.971 68.868 0.353 0.000 0.939 28 T HN 0.145 nan 8.240 nan 0.000 0.506 29 T N -2.345 112.329 114.554 0.201 0.000 5.383 29 T HA -0.189 4.158 4.350 -0.005 0.000 0.279 29 T C -0.379 174.303 174.700 -0.031 0.000 1.930 29 T CA 0.785 62.923 62.100 0.063 0.000 3.248 29 T CB -2.858 65.997 68.868 -0.023 0.000 1.367 29 T HN 0.653 nan 8.240 nan 0.000 1.030 30 W N 2.016 123.354 121.300 0.064 0.000 1.978 30 W HA 0.641 5.299 4.660 -0.004 0.000 0.373 30 W C 1.567 178.135 176.519 0.082 0.000 0.813 30 W CA -0.824 56.565 57.345 0.073 0.000 1.571 30 W CB -0.243 29.268 29.460 0.085 0.000 1.746 30 W HN 0.618 nan 8.180 nan 0.000 0.302 31 I N -1.936 118.718 120.570 0.141 0.000 3.956 31 I HA 0.256 4.423 4.170 -0.005 0.000 0.333 31 I C 1.145 177.317 176.117 0.091 0.000 1.302 31 I CA 0.049 61.415 61.300 0.110 0.000 1.122 31 I CB 0.129 38.164 38.000 0.058 0.000 1.013 31 I HN 0.002 nan 8.210 nan 0.000 0.405 32 S N 1.117 116.868 115.700 0.085 0.000 2.590 32 S HA 0.343 4.810 4.470 -0.005 0.000 0.282 32 S C 0.998 175.676 174.600 0.130 0.000 1.136 32 S CA 0.051 58.298 58.200 0.078 0.000 1.030 32 S CB 0.827 64.043 63.200 0.026 0.000 1.195 32 S HN 0.479 nan 8.310 nan 0.000 0.506 33 S N 0.658 116.430 115.700 0.120 0.000 2.699 33 S HA 0.488 4.955 4.470 -0.005 0.000 0.251 33 S C -0.460 174.238 174.600 0.163 0.000 1.179 33 S CA -0.523 57.761 58.200 0.141 0.000 1.200 33 S CB -0.573 62.703 63.200 0.126 0.000 0.848 33 S HN 0.376 nan 8.310 nan 0.000 0.472 34 V N 0.165 120.209 119.914 0.217 0.000 2.932 34 V HA 0.884 5.001 4.120 -0.005 0.000 0.307 34 V C 0.193 176.546 176.094 0.431 0.000 1.147 34 V CA 0.226 62.698 62.300 0.288 0.000 0.951 34 V CB 1.794 33.800 31.823 0.306 0.000 1.031 34 V HN 0.786 nan 8.190 nan 0.000 0.426 35 G N 3.679 112.651 108.800 0.286 0.000 2.353 35 G HA2 0.124 4.082 3.960 -0.005 0.000 0.308 35 G HA3 0.124 4.082 3.960 -0.005 0.000 0.308 35 G C -0.122 174.755 174.900 -0.039 0.000 1.418 35 G CA -0.428 44.745 45.100 0.121 0.000 0.966 35 G HN 0.601 nan 8.290 nan 0.000 0.638 36 R N -0.242 120.112 120.500 -0.243 0.000 2.148 36 R HA 0.043 4.380 4.340 -0.005 0.000 0.227 36 R C 1.955 178.092 176.300 -0.273 0.000 1.103 36 R CA 1.273 57.191 56.100 -0.304 0.000 0.983 36 R CB -0.284 29.734 30.300 -0.470 0.000 0.874 36 R HN 0.410 nan 8.270 nan 0.000 0.451 37 F N 1.589 121.508 119.950 -0.053 0.000 2.186 37 F HA -0.050 4.474 4.527 -0.005 0.000 0.299 37 F C 2.344 178.184 175.800 0.066 0.000 1.090 37 F CA 0.818 58.798 58.000 -0.032 0.000 1.307 37 F CB -0.458 38.514 39.000 -0.047 0.000 1.019 37 F HN -0.151 nan 8.300 nan 0.000 0.489 38 I N -0.049 120.660 120.570 0.232 0.000 2.076 38 I HA -0.299 3.868 4.170 -0.005 0.000 0.237 38 I C 2.583 178.804 176.117 0.172 0.000 1.059 38 I CA 1.745 63.178 61.300 0.222 0.000 1.317 38 I CB -0.916 37.194 38.000 0.183 0.000 1.037 38 I HN 0.081 nan 8.210 nan 0.000 0.398 39 V N -0.883 119.087 119.914 0.093 0.000 2.332 39 V HA -0.283 3.834 4.120 -0.005 0.000 0.248 39 V C 2.100 178.232 176.094 0.062 0.000 1.055 39 V CA 1.972 64.306 62.300 0.057 0.000 1.038 39 V CB -0.981 30.846 31.823 0.007 0.000 0.651 39 V HN 0.453 nan 8.190 nan 0.000 0.450 40 E N -0.178 120.051 120.200 0.049 0.000 2.072 40 E HA -0.107 4.240 4.350 -0.005 0.000 0.191 40 E C 1.928 178.640 176.600 0.188 0.000 0.985 40 E CA 1.549 57.986 56.400 0.062 0.000 0.801 40 E CB -0.306 29.377 29.700 -0.029 0.000 0.750 40 E HN 0.693 nan 8.360 nan 0.000 0.452 41 F N 2.207 122.195 119.950 0.063 0.000 2.186 41 F HA -0.116 4.407 4.527 -0.006 0.000 0.299 41 F C 1.773 177.640 175.800 0.112 0.000 1.090 41 F CA 1.426 59.473 58.000 0.080 0.000 1.307 41 F CB -0.133 38.899 39.000 0.053 0.000 1.019 41 F HN -0.058 nan 8.300 nan 0.000 0.489 42 E N -0.071 120.145 120.200 0.025 0.000 2.051 42 E HA -0.272 4.075 4.350 -0.005 0.000 0.192 42 E C 2.104 178.730 176.600 0.043 0.000 0.991 42 E CA 1.446 57.818 56.400 -0.045 0.000 0.799 42 E CB -0.237 29.477 29.700 0.023 0.000 0.748 42 E HN 0.117 nan 8.360 nan 0.000 0.449 43 K N 1.530 121.969 120.400 0.066 0.000 2.032 43 K HA -0.132 4.185 4.320 -0.005 0.000 0.209 43 K C 1.877 178.522 176.600 0.075 0.000 1.048 43 K CA 1.757 58.082 56.287 0.063 0.000 0.927 43 K CB -0.614 31.915 32.500 0.047 0.000 0.712 43 K HN 0.093 nan 8.250 nan 0.000 0.441 44 A N -0.279 122.604 122.820 0.104 0.000 1.902 44 A HA -0.092 4.225 4.320 -0.005 0.000 0.217 44 A C 2.292 179.944 177.584 0.114 0.000 1.181 44 A CA 1.538 53.646 52.037 0.118 0.000 0.623 44 A CB -0.929 18.174 19.000 0.171 0.000 0.818 44 A HN 0.453 nan 8.150 nan 0.000 0.443 45 F N 0.725 120.631 119.950 -0.074 0.000 2.146 45 F HA -0.035 4.490 4.527 -0.003 0.000 0.298 45 F C 2.581 178.359 175.800 -0.036 0.000 1.096 45 F CA 1.195 59.118 58.000 -0.129 0.000 1.275 45 F CB -0.294 38.453 39.000 -0.421 0.000 1.008 45 F HN 0.256 nan 8.300 nan 0.000 0.480 46 A N 0.067 122.980 122.820 0.156 0.000 1.908 46 A HA -0.233 4.084 4.320 -0.005 0.000 0.218 46 A C 1.891 179.475 177.584 -0.001 0.000 1.181 46 A CA 2.181 54.269 52.037 0.085 0.000 0.627 46 A CB -1.055 17.989 19.000 0.074 0.000 0.818 46 A HN 0.434 nan 8.150 nan 0.000 0.445 47 D N -1.749 118.659 120.400 0.013 0.000 2.097 47 D HA -0.164 4.473 4.640 -0.005 0.000 0.195 47 D C 1.682 177.971 176.300 -0.019 0.000 0.989 47 D CA 1.565 55.566 54.000 0.001 0.000 0.827 47 D CB -0.535 40.282 40.800 0.027 0.000 0.966 47 D HN 0.593 nan 8.370 nan 0.000 0.456 48 Y N 0.791 120.982 120.300 -0.181 0.000 2.207 48 Y HA -0.239 4.308 4.550 -0.005 0.000 0.287 48 Y C 2.011 177.752 175.900 -0.266 0.000 1.156 48 Y CA 1.116 59.070 58.100 -0.242 0.000 1.182 48 Y CB -0.153 38.099 38.460 -0.347 0.000 0.979 48 Y HN 0.019 nan 8.280 nan 0.000 0.521 49 C N -0.138 118.978 119.300 -0.306 0.000 2.618 49 C HA 0.402 4.860 4.460 -0.005 0.000 0.264 49 C C 1.756 176.660 174.990 -0.143 0.000 1.334 49 C CA 0.654 59.514 59.018 -0.263 0.000 1.731 49 C CB -0.929 26.722 27.740 -0.148 0.000 1.852 49 C HN 0.872 nan 8.230 nan 0.000 0.566 50 G N 1.183 109.909 108.800 -0.123 0.000 2.160 50 G HA2 -0.139 3.818 3.960 -0.005 0.000 0.244 50 G HA3 -0.139 3.818 3.960 -0.005 0.000 0.244 50 G C -0.021 174.857 174.900 -0.037 0.000 1.022 50 G CA 0.534 45.589 45.100 -0.076 0.000 0.741 50 G HN 1.003 nan 8.290 nan 0.000 0.508 51 V N -4.041 115.859 119.914 -0.024 0.000 3.103 51 V HA 0.767 4.884 4.120 -0.005 0.000 0.318 51 V C 1.386 177.447 176.094 -0.056 0.000 1.114 51 V CA -0.157 62.138 62.300 -0.009 0.000 1.020 51 V CB 1.738 33.593 31.823 0.054 0.000 1.085 51 V HN 0.048 nan 8.190 nan 0.000 0.446 52 K N -0.912 119.408 120.400 -0.133 0.000 2.044 52 K HA 0.121 4.438 4.320 -0.005 0.000 0.204 52 K C 0.260 176.622 176.600 -0.398 0.000 1.049 52 K CA 0.909 56.992 56.287 -0.340 0.000 0.945 52 K CB -0.024 32.101 32.500 -0.625 0.000 0.724 52 K HN 0.838 nan 8.250 nan 0.000 0.440 53 H N -1.343 117.766 119.070 0.064 0.000 2.572 53 H HA 0.521 5.074 4.556 -0.004 0.000 0.359 53 H C -1.162 174.225 175.328 0.098 0.000 1.134 53 H CA -0.806 55.284 56.048 0.070 0.000 1.187 53 H CB 2.012 31.810 29.762 0.060 0.000 1.597 53 H HN 0.088 nan 8.280 nan 0.000 0.524 54 A N 3.039 125.987 122.820 0.213 0.000 2.381 54 A HA 0.561 4.878 4.320 -0.005 0.000 0.299 54 A C -1.000 176.644 177.584 0.099 0.000 1.049 54 A CA -0.578 51.556 52.037 0.161 0.000 0.715 54 A CB 0.629 19.723 19.000 0.156 0.000 1.222 54 A HN 0.479 nan 8.150 nan 0.000 0.428 55 I N 2.286 122.902 120.570 0.078 0.000 2.382 55 I HA 0.516 4.683 4.170 -0.005 0.000 0.285 55 I C 0.648 176.792 176.117 0.043 0.000 1.007 55 I CA -0.022 61.316 61.300 0.064 0.000 1.142 55 I CB 1.842 39.884 38.000 0.071 0.000 1.289 55 I HN 0.715 nan 8.210 nan 0.000 0.453 56 A N 5.597 128.449 122.820 0.054 0.000 2.366 56 A HA 0.639 4.956 4.320 -0.005 0.000 0.272 56 A C -0.239 177.414 177.584 0.115 0.000 1.135 56 A CA -0.175 51.913 52.037 0.085 0.000 0.804 56 A CB 0.123 19.203 19.000 0.133 0.000 1.064 56 A HN 0.798 nan 8.150 nan 0.000 0.499 57 C N 1.159 120.525 119.300 0.109 0.000 2.771 57 C HA 0.433 4.890 4.460 -0.005 0.000 0.333 57 C C 1.592 176.641 174.990 0.099 0.000 1.267 57 C CA -0.489 58.584 59.018 0.091 0.000 1.721 57 C CB 1.913 29.658 27.740 0.007 0.000 2.222 57 C HN 0.989 nan 8.230 nan 0.000 0.485 58 N N 0.944 119.689 118.700 0.075 0.000 2.494 58 N HA -0.033 4.704 4.740 -0.005 0.000 0.182 58 N C -0.215 175.326 175.510 0.053 0.000 1.076 58 N CA 0.566 53.667 53.050 0.085 0.000 0.908 58 N CB -0.587 37.964 38.487 0.107 0.000 0.967 58 N HN 0.929 nan 8.380 nan 0.000 0.449 59 N N -4.005 114.684 118.700 -0.019 0.000 3.185 59 N HA 0.338 5.075 4.740 -0.005 0.000 0.238 59 N C 0.479 175.915 175.510 -0.124 0.000 1.451 59 N CA -0.423 52.602 53.050 -0.041 0.000 0.888 59 N CB 0.505 38.982 38.487 -0.016 0.000 1.413 59 N HN -0.170 nan 8.380 nan 0.000 0.511 60 G N -1.109 107.606 108.800 -0.143 0.000 2.448 60 G HA2 -0.106 3.851 3.960 -0.005 0.000 0.218 60 G HA3 -0.106 3.851 3.960 -0.005 0.000 0.218 60 G C 0.666 175.465 174.900 -0.169 0.000 1.135 60 G CA 1.376 46.358 45.100 -0.196 0.000 0.784 60 G HN 0.592 nan 8.290 nan 0.000 0.543 61 T N 1.005 115.476 114.554 -0.138 0.000 2.809 61 T HA -0.105 4.242 4.350 -0.005 0.000 0.260 61 T C 2.884 177.509 174.700 -0.125 0.000 1.039 61 T CA 1.980 64.022 62.100 -0.097 0.000 1.141 61 T CB -0.543 68.304 68.868 -0.034 0.000 0.869 61 T HN 0.526 nan 8.240 nan 0.000 0.437 62 T N 1.246 115.635 114.554 -0.275 0.000 2.788 62 T HA 0.013 4.360 4.350 -0.005 0.000 0.268 62 T C 2.243 176.692 174.700 -0.417 0.000 1.044 62 T CA 1.161 62.881 62.100 -0.633 0.000 1.139 62 T CB -0.601 67.522 68.868 -1.241 0.000 0.867 62 T HN 0.298 nan 8.240 nan 0.000 0.454 63 A N 1.910 124.579 122.820 -0.252 0.000 1.883 63 A HA 0.078 4.396 4.320 -0.005 0.000 0.217 63 A C 2.461 179.985 177.584 -0.100 0.000 1.186 63 A CA 1.646 53.598 52.037 -0.141 0.000 0.624 63 A CB -1.036 17.881 19.000 -0.139 0.000 0.822 63 A HN 0.545 nan 8.150 nan 0.000 0.444 64 L N -1.618 119.540 121.223 -0.108 0.000 2.046 64 L HA -0.231 4.106 4.340 -0.005 0.000 0.208 64 L C 2.660 179.536 176.870 0.009 0.000 1.077 64 L CA 1.868 56.660 54.840 -0.081 0.000 0.747 64 L CB -0.694 41.291 42.059 -0.122 0.000 0.896 64 L HN 0.665 nan 8.230 nan 0.000 0.432 65 H N -0.323 118.696 119.070 -0.084 0.000 2.321 65 H HA -0.215 4.337 4.556 -0.006 0.000 0.300 65 H C 2.285 177.606 175.328 -0.013 0.000 1.087 65 H CA 1.556 57.597 56.048 -0.012 0.000 1.319 65 H CB 0.225 30.002 29.762 0.025 0.000 1.379 65 H HN 0.170 nan 8.280 nan 0.000 0.501 66 L N 1.444 122.625 121.223 -0.069 0.000 2.012 66 L HA -0.151 4.186 4.340 -0.005 0.000 0.210 66 L C 2.631 179.510 176.870 0.015 0.000 1.073 66 L CA 2.148 56.965 54.840 -0.039 0.000 0.748 66 L CB -1.314 40.801 42.059 0.094 0.000 0.891 66 L HN 0.376 nan 8.230 nan 0.000 0.431 67 A N -0.675 122.151 122.820 0.010 0.000 1.902 67 A HA -0.176 4.141 4.320 -0.005 0.000 0.217 67 A C 2.329 179.922 177.584 0.016 0.000 1.181 67 A CA 1.986 54.030 52.037 0.011 0.000 0.623 67 A CB -0.894 18.098 19.000 -0.013 0.000 0.818 67 A HN 0.522 nan 8.150 nan 0.000 0.443 68 L N -0.649 120.586 121.223 0.021 0.000 2.046 68 L HA -0.156 4.181 4.340 -0.005 0.000 0.208 68 L C 2.535 179.439 176.870 0.057 0.000 1.077 68 L CA 1.091 55.951 54.840 0.033 0.000 0.747 68 L CB -0.429 41.663 42.059 0.055 0.000 0.896 68 L HN 0.265 nan 8.230 nan 0.000 0.432 69 V N -0.159 119.797 119.914 0.069 0.000 2.427 69 V HA -0.224 3.893 4.120 -0.005 0.000 0.248 69 V C 2.636 178.773 176.094 0.072 0.000 1.051 69 V CA 1.653 64.008 62.300 0.091 0.000 1.048 69 V CB -0.648 31.242 31.823 0.113 0.000 0.666 69 V HN 0.470 nan 8.190 nan 0.000 0.456 70 A N -0.846 122.010 122.820 0.060 0.000 2.067 70 A HA -0.107 4.210 4.320 -0.005 0.000 0.219 70 A C 2.103 179.706 177.584 0.032 0.000 1.158 70 A CA 1.464 53.529 52.037 0.047 0.000 0.661 70 A CB -0.443 18.582 19.000 0.043 0.000 0.801 70 A HN 0.515 nan 8.150 nan 0.000 0.452 71 M N -1.289 118.328 119.600 0.030 0.000 2.618 71 M HA 0.143 4.620 4.480 -0.005 0.000 0.240 71 M C 1.330 177.644 176.300 0.023 0.000 1.123 71 M CA 0.790 56.103 55.300 0.021 0.000 1.060 71 M CB 0.174 32.782 32.600 0.013 0.000 1.535 71 M HN 0.619 nan 8.290 nan 0.000 0.507 72 G N 1.135 109.955 108.800 0.033 0.000 2.141 72 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.242 72 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.242 72 G C -0.023 174.899 174.900 0.036 0.000 0.982 72 G CA -0.556 44.564 45.100 0.033 0.000 0.662 72 G HN 0.311 nan 8.290 nan 0.000 0.527 73 I N 1.483 122.077 120.570 0.041 0.000 2.618 73 I HA 0.541 4.709 4.170 -0.005 0.000 0.284 73 I C 1.172 177.326 176.117 0.062 0.000 1.146 73 I CA 0.486 61.810 61.300 0.041 0.000 1.425 73 I CB 0.371 38.393 38.000 0.037 0.000 1.383 73 I HN 0.449 nan 8.210 nan 0.000 0.562 74 G N 6.959 115.790 108.800 0.052 0.000 2.619 74 G HA2 0.588 4.546 3.960 -0.005 0.000 0.305 74 G HA3 0.588 4.546 3.960 -0.005 0.000 0.305 74 G C -3.224 171.705 174.900 0.048 0.000 1.330 74 G CA -0.924 44.214 45.100 0.063 0.000 0.789 74 G HN 0.283 nan 8.290 nan 0.000 0.487 75 P HA 0.283 nan 4.420 nan 0.000 0.264 75 P C 0.952 178.269 177.300 0.028 0.000 1.183 75 P CA 1.916 65.040 63.100 0.040 0.000 0.763 75 P CB 0.911 32.634 31.700 0.039 0.000 0.807 76 G N 1.227 110.041 108.800 0.024 0.000 2.179 76 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.260 76 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.260 76 G C -0.117 174.789 174.900 0.011 0.000 0.977 76 G CA -0.191 44.919 45.100 0.017 0.000 0.641 76 G HN 0.508 nan 8.290 nan 0.000 0.533 77 D N 0.611 121.018 120.400 0.012 0.000 2.277 77 D HA 0.587 5.224 4.640 -0.005 0.000 0.250 77 D C 0.337 176.633 176.300 -0.007 0.000 1.032 77 D CA -0.107 53.895 54.000 0.003 0.000 0.947 77 D CB 1.079 41.883 40.800 0.007 0.000 1.159 77 D HN 0.442 nan 8.370 nan 0.000 0.460 78 E N 0.093 120.282 120.200 -0.019 0.000 2.199 78 E HA 0.510 4.857 4.350 -0.005 0.000 0.269 78 E C -1.068 175.502 176.600 -0.049 0.000 0.899 78 E CA -0.855 55.523 56.400 -0.036 0.000 0.772 78 E CB 2.366 32.041 29.700 -0.041 0.000 1.155 78 E HN 0.029 nan 8.360 nan 0.000 0.408 79 V N 4.333 124.206 119.914 -0.068 0.000 2.487 79 V HA 0.369 4.486 4.120 -0.005 0.000 0.298 79 V C -0.157 175.872 176.094 -0.108 0.000 1.028 79 V CA -0.683 61.566 62.300 -0.084 0.000 0.860 79 V CB 1.535 33.303 31.823 -0.091 0.000 0.991 79 V HN 0.637 nan 8.190 nan 0.000 0.427 80 I N 4.876 125.383 120.570 -0.105 0.000 2.395 80 I HA 0.471 4.639 4.170 -0.005 0.000 0.289 80 I C -0.581 175.456 176.117 -0.133 0.000 1.023 80 I CA -0.107 61.124 61.300 -0.114 0.000 1.350 80 I CB 1.460 39.400 38.000 -0.099 0.000 1.409 80 I HN 0.310 nan 8.210 nan 0.000 0.507 81 V N 7.772 127.595 119.914 -0.152 0.000 2.808 81 V HA 0.356 4.473 4.120 -0.005 0.000 0.308 81 V C -2.413 173.587 176.094 -0.157 0.000 1.099 81 V CA -1.777 60.417 62.300 -0.175 0.000 0.920 81 V CB 2.120 33.806 31.823 -0.229 0.000 1.014 81 V HN 0.534 nan 8.190 nan 0.000 0.425 82 P HA 0.121 nan 4.420 nan 0.000 0.269 82 P C 0.762 178.007 177.300 -0.091 0.000 1.215 82 P CA 0.261 63.305 63.100 -0.092 0.000 0.780 82 P CB 0.800 32.459 31.700 -0.068 0.000 0.898 83 S N 1.967 117.642 115.700 -0.041 0.000 2.387 83 S HA -0.058 4.410 4.470 -0.005 0.000 0.226 83 S C 0.838 175.468 174.600 0.051 0.000 1.026 83 S CA 0.337 58.545 58.200 0.014 0.000 0.972 83 S CB -0.584 62.689 63.200 0.122 0.000 0.814 83 S HN 0.333 nan 8.310 nan 0.000 0.477 84 L N 2.431 123.700 121.223 0.077 0.000 2.363 84 L HA 0.495 4.832 4.340 -0.005 0.000 0.286 84 L C -0.138 176.770 176.870 0.063 0.000 1.106 84 L CA 0.678 55.597 54.840 0.133 0.000 0.859 84 L CB 0.315 42.491 42.059 0.196 0.000 1.223 84 L HN 0.202 nan 8.230 nan 0.000 0.446 85 T N 2.612 117.148 114.554 -0.031 0.000 2.717 85 T HA 0.160 4.507 4.350 -0.005 0.000 0.315 85 T C -1.554 172.729 174.700 -0.695 0.000 1.746 85 T CA -0.594 61.325 62.100 -0.302 0.000 1.001 85 T CB 0.175 68.882 68.868 -0.269 0.000 1.673 85 T HN 0.207 nan 8.240 nan 0.000 0.498 86 Y N 2.902 122.460 120.300 -1.237 0.000 2.511 86 Y HA 0.342 4.888 4.550 -0.006 0.000 0.332 86 Y C 1.533 177.123 175.900 -0.517 0.000 1.177 86 Y CA -0.214 57.223 58.100 -1.105 0.000 1.422 86 Y CB 0.331 38.239 38.460 -0.921 0.000 1.271 86 Y HN 0.677 nan 8.280 nan 0.000 0.550 87 I N 4.870 124.719 120.570 -1.201 0.000 2.530 87 I HA -0.283 3.884 4.170 -0.005 0.000 0.257 87 I C 2.030 177.792 176.117 -0.592 0.000 1.179 87 I CA 1.621 62.501 61.300 -0.699 0.000 1.440 87 I CB -0.200 37.514 38.000 -0.475 0.000 1.087 87 I HN 0.901 nan 8.210 nan 0.000 0.440 88 A N -0.253 122.137 122.820 -0.718 0.000 1.978 88 A HA -0.235 4.082 4.320 -0.005 0.000 0.220 88 A C 2.375 179.761 177.584 -0.329 0.000 1.170 88 A CA 2.160 53.990 52.037 -0.345 0.000 0.636 88 A CB -0.794 18.172 19.000 -0.056 0.000 0.810 88 A HN 0.513 nan 8.150 nan 0.000 0.448 89 S N -0.190 115.312 115.700 -0.330 0.000 2.365 89 S HA -0.137 4.330 4.470 -0.005 0.000 0.225 89 S C 2.282 176.671 174.600 -0.351 0.000 1.039 89 S CA 1.520 59.532 58.200 -0.312 0.000 1.033 89 S CB -0.472 62.543 63.200 -0.308 0.000 0.887 89 S HN 0.847 nan 8.310 nan 0.000 0.447 90 A N 1.769 124.333 122.820 -0.427 0.000 1.898 90 A HA -0.023 4.295 4.320 -0.005 0.000 0.214 90 A C 1.864 179.176 177.584 -0.452 0.000 1.183 90 A CA 1.182 52.896 52.037 -0.538 0.000 0.622 90 A CB -0.751 17.679 19.000 -0.950 0.000 0.824 90 A HN 0.592 nan 8.150 nan 0.000 0.444 91 N N 0.691 119.151 118.700 -0.400 0.000 2.104 91 N HA -0.193 4.544 4.740 -0.005 0.000 0.190 91 N C 2.035 176.896 175.510 -1.080 0.000 1.024 91 N CA 1.624 54.348 53.050 -0.543 0.000 0.853 91 N CB -0.188 37.986 38.487 -0.522 0.000 1.008 91 N HN 0.638 nan 8.380 nan 0.000 0.424 92 S N 0.542 115.745 115.700 -0.828 0.000 2.387 92 S HA -0.123 4.344 4.470 -0.005 0.000 0.230 92 S C 2.049 176.426 174.600 -0.371 0.000 1.035 92 S CA 1.102 58.919 58.200 -0.637 0.000 1.014 92 S CB -0.704 62.338 63.200 -0.263 0.000 0.836 92 S HN 0.069 nan 8.310 nan 0.000 0.466 93 V N 1.941 121.669 119.914 -0.309 0.000 2.346 93 V HA -0.112 4.005 4.120 -0.005 0.000 0.244 93 V C 2.881 178.906 176.094 -0.114 0.000 1.037 93 V CA 2.107 64.311 62.300 -0.161 0.000 1.029 93 V CB -1.445 30.271 31.823 -0.178 0.000 0.663 93 V HN 0.570 nan 8.190 nan 0.000 0.454 94 T N -0.365 114.094 114.554 -0.159 0.000 2.699 94 T HA -0.231 4.116 4.350 -0.005 0.000 0.268 94 T C 1.808 176.531 174.700 0.039 0.000 1.036 94 T CA 1.922 64.006 62.100 -0.027 0.000 1.147 94 T CB -0.414 68.478 68.868 0.040 0.000 0.862 94 T HN 0.424 nan 8.240 nan 0.000 0.446 95 Y N 0.732 120.977 120.300 -0.091 0.000 2.241 95 Y HA -0.131 4.421 4.550 0.004 0.000 0.286 95 Y C 2.844 178.734 175.900 -0.016 0.000 1.166 95 Y CA -0.587 57.407 58.100 -0.176 0.000 1.203 95 Y CB -1.526 36.550 38.460 -0.641 0.000 0.977 95 Y HN 0.312 nan 8.280 nan 0.000 0.529 96 C N -1.185 118.241 119.300 0.211 0.000 2.481 96 C HA 0.294 4.751 4.460 -0.005 0.000 0.275 96 C C 2.170 177.248 174.990 0.147 0.000 1.419 96 C CA 1.018 60.174 59.018 0.229 0.000 1.773 96 C CB -0.995 26.849 27.740 0.174 0.000 1.862 96 C HN 0.838 nan 8.230 nan 0.000 0.530 97 G N -0.106 108.761 108.800 0.111 0.000 2.141 97 G HA2 0.024 3.981 3.960 -0.005 0.000 0.231 97 G HA3 0.024 3.981 3.960 -0.005 0.000 0.231 97 G C 0.049 174.986 174.900 0.061 0.000 0.984 97 G CA 0.222 45.371 45.100 0.083 0.000 0.660 97 G HN 0.871 nan 8.290 nan 0.000 0.525 98 A N -0.545 122.306 122.820 0.051 0.000 2.252 98 A HA 0.858 5.175 4.320 -0.005 0.000 0.305 98 A C 0.448 178.044 177.584 0.019 0.000 1.097 98 A CA 0.552 52.605 52.037 0.027 0.000 0.849 98 A CB 0.855 19.863 19.000 0.013 0.000 1.142 98 A HN 0.702 nan 8.150 nan 0.000 0.499 99 T N 2.830 117.386 114.554 0.004 0.000 2.756 99 T HA 0.530 4.877 4.350 -0.005 0.000 0.290 99 T C -2.690 171.980 174.700 -0.050 0.000 0.985 99 T CA -0.816 61.286 62.100 0.005 0.000 0.955 99 T CB 1.107 69.983 68.868 0.014 0.000 0.930 99 T HN 0.402 nan 8.240 nan 0.000 0.451 100 P HA 0.265 nan 4.420 nan 0.000 0.271 100 P C -0.990 176.222 177.300 -0.148 0.000 1.216 100 P CA -0.390 62.605 63.100 -0.174 0.000 0.776 100 P CB 0.569 32.070 31.700 -0.332 0.000 0.881 101 V N 4.770 124.597 119.914 -0.146 0.000 2.357 101 V HA 0.224 4.341 4.120 -0.005 0.000 0.281 101 V C 0.187 176.196 176.094 -0.141 0.000 1.015 101 V CA -0.549 61.675 62.300 -0.127 0.000 0.827 101 V CB 0.864 32.627 31.823 -0.100 0.000 1.018 101 V HN 0.378 nan 8.190 nan 0.000 0.432 102 L N 4.775 125.906 121.223 -0.153 0.000 2.426 102 L HA 0.578 4.915 4.340 -0.005 0.000 0.271 102 L C 0.004 176.795 176.870 -0.131 0.000 1.169 102 L CA -0.074 54.675 54.840 -0.153 0.000 0.836 102 L CB 1.125 43.085 42.059 -0.164 0.000 1.112 102 L HN 0.423 nan 8.230 nan 0.000 0.465 103 V N 1.542 121.388 119.914 -0.113 0.000 2.962 103 V HA 0.376 4.493 4.120 -0.005 0.000 0.313 103 V C -0.680 175.373 176.094 -0.069 0.000 1.099 103 V CA -0.622 61.624 62.300 -0.090 0.000 0.971 103 V CB 2.429 34.205 31.823 -0.079 0.000 1.028 103 V HN 0.751 nan 8.190 nan 0.000 0.430 104 D N 2.526 122.893 120.400 -0.055 0.000 2.360 104 D HA 0.278 4.915 4.640 -0.005 0.000 0.242 104 D C -0.161 176.139 176.300 -0.000 0.000 1.184 104 D CA 0.282 54.267 54.000 -0.024 0.000 0.930 104 D CB 1.049 41.836 40.800 -0.022 0.000 1.161 104 D HN 0.878 nan 8.370 nan 0.000 0.447 105 N N -0.580 118.139 118.700 0.031 0.000 2.592 105 N HA 0.224 4.961 4.740 -0.005 0.000 0.292 105 N C -0.860 174.671 175.510 0.035 0.000 1.260 105 N CA -0.898 52.181 53.050 0.048 0.000 0.910 105 N CB 0.863 39.412 38.487 0.104 0.000 1.257 105 N HN 0.147 nan 8.380 nan 0.000 0.569 106 D N -0.453 119.966 120.400 0.032 0.000 2.351 106 D HA 0.100 4.737 4.640 -0.005 0.000 0.251 106 D C -1.367 174.901 176.300 -0.055 0.000 1.137 106 D CA -1.821 52.175 54.000 -0.007 0.000 0.879 106 D CB 1.168 41.968 40.800 -0.000 0.000 1.181 106 D HN 0.391 nan 8.370 nan 0.000 0.448 107 P HA -0.118 nan 4.420 nan 0.000 0.218 107 P C 0.948 178.073 177.300 -0.291 0.000 1.149 107 P CA 1.070 64.090 63.100 -0.133 0.000 0.817 107 P CB 0.520 32.165 31.700 -0.091 0.000 0.785 108 R N -0.451 119.894 120.500 -0.257 0.000 2.103 108 R HA 0.050 4.387 4.340 -0.005 0.000 0.212 108 R C 2.515 178.607 176.300 -0.346 0.000 1.107 108 R CA 1.772 57.692 56.100 -0.301 0.000 1.025 108 R CB -1.058 29.114 30.300 -0.214 0.000 0.929 108 R HN 0.258 nan 8.270 nan 0.000 0.456 109 T N -2.221 112.254 114.554 -0.132 0.000 3.043 109 T HA 0.043 4.390 4.350 -0.005 0.000 0.263 109 T C 0.568 175.368 174.700 0.166 0.000 1.094 109 T CA 0.368 62.490 62.100 0.038 0.000 1.127 109 T CB -0.075 68.862 68.868 0.116 0.000 0.905 109 T HN 0.242 nan 8.240 nan 0.000 0.490 110 F N 0.053 120.075 119.950 0.121 0.000 2.699 110 F HA -0.157 4.367 4.527 -0.004 0.000 0.343 110 F C 0.317 176.169 175.800 0.086 0.000 0.633 110 F CA 0.009 58.090 58.000 0.134 0.000 1.365 110 F CB -2.417 36.727 39.000 0.240 0.000 1.795 110 F HN 0.238 nan 8.300 nan 0.000 0.304 111 N N 0.912 119.732 118.700 0.199 0.000 2.482 111 N HA 0.483 5.221 4.740 -0.005 0.000 0.279 111 N C -0.105 175.447 175.510 0.069 0.000 1.182 111 N CA -0.700 52.422 53.050 0.120 0.000 0.969 111 N CB 0.954 39.497 38.487 0.093 0.000 1.201 111 N HN 0.255 nan 8.380 nan 0.000 0.523 112 L N 0.937 122.179 121.223 0.032 0.000 2.678 112 L HA -0.107 4.230 4.340 -0.005 0.000 0.285 112 L C 0.153 177.028 176.870 0.008 0.000 1.233 112 L CA 0.425 55.267 54.840 0.002 0.000 0.920 112 L CB 0.234 42.277 42.059 -0.028 0.000 1.176 112 L HN 0.430 nan 8.230 nan 0.000 0.495 113 D N 4.365 124.767 120.400 0.002 0.000 2.352 113 D HA 0.181 4.819 4.640 -0.005 0.000 0.245 113 D C 0.864 177.160 176.300 -0.006 0.000 1.224 113 D CA 0.491 54.492 54.000 0.002 0.000 0.879 113 D CB 1.752 42.551 40.800 -0.002 0.000 1.057 113 D HN 0.692 nan 8.370 nan 0.000 0.491 114 A N 4.025 126.846 122.820 0.001 0.000 1.978 114 A HA -0.119 4.198 4.320 -0.005 0.000 0.220 114 A C 2.014 179.598 177.584 0.000 0.000 1.170 114 A CA 1.746 53.783 52.037 -0.001 0.000 0.636 114 A CB -0.367 18.639 19.000 0.009 0.000 0.810 114 A HN 0.632 nan 8.150 nan 0.000 0.448 115 A N -0.842 121.978 122.820 0.001 0.000 2.209 115 A HA 0.001 4.318 4.320 -0.005 0.000 0.212 115 A C 1.824 179.403 177.584 -0.008 0.000 1.158 115 A CA 1.319 53.356 52.037 0.001 0.000 0.742 115 A CB -0.263 18.738 19.000 0.002 0.000 0.790 115 A HN 0.542 nan 8.150 nan 0.000 0.472 116 K N -0.645 119.746 120.400 -0.016 0.000 2.374 116 K HA 0.317 4.634 4.320 -0.005 0.000 0.196 116 K C 1.127 177.705 176.600 -0.038 0.000 1.023 116 K CA -0.116 56.155 56.287 -0.027 0.000 1.103 116 K CB 0.081 32.563 32.500 -0.030 0.000 0.848 116 K HN 0.414 nan 8.250 nan 0.000 0.528 117 L N 1.076 122.278 121.223 -0.035 0.000 2.027 117 L HA -0.143 4.195 4.340 -0.005 0.000 0.206 117 L C 2.112 178.938 176.870 -0.073 0.000 1.074 117 L CA 1.359 56.168 54.840 -0.052 0.000 0.745 117 L CB -0.283 41.751 42.059 -0.041 0.000 0.898 117 L HN 0.193 nan 8.230 nan 0.000 0.433 118 E N 0.397 120.567 120.200 -0.050 0.000 2.130 118 E HA -0.256 4.091 4.350 -0.005 0.000 0.196 118 E C 2.175 178.714 176.600 -0.101 0.000 0.998 118 E CA 1.300 57.653 56.400 -0.078 0.000 0.806 118 E CB -0.193 29.515 29.700 0.013 0.000 0.738 118 E HN 0.512 nan 8.360 nan 0.000 0.459 119 A N 0.612 123.395 122.820 -0.063 0.000 2.172 119 A HA -0.068 4.249 4.320 -0.005 0.000 0.216 119 A C 1.957 179.497 177.584 -0.073 0.000 1.154 119 A CA 0.750 52.753 52.037 -0.057 0.000 0.701 119 A CB -0.190 18.785 19.000 -0.041 0.000 0.789 119 A HN 0.135 nan 8.150 nan 0.000 0.465 120 L N -0.442 120.727 121.223 -0.091 0.000 2.638 120 L HA 0.272 4.610 4.340 -0.005 0.000 0.232 120 L C 0.159 176.964 176.870 -0.110 0.000 1.099 120 L CA -0.273 54.512 54.840 -0.092 0.000 0.883 120 L CB 0.003 42.009 42.059 -0.089 0.000 1.136 120 L HN 0.236 nan 8.230 nan 0.000 0.492 121 I N 1.058 121.536 120.570 -0.154 0.000 2.648 121 I HA 0.049 4.216 4.170 -0.005 0.000 0.284 121 I C 0.764 176.798 176.117 -0.139 0.000 1.153 121 I CA 0.534 61.720 61.300 -0.190 0.000 1.426 121 I CB 0.880 38.649 38.000 -0.384 0.000 1.381 121 I HN 0.179 nan 8.210 nan 0.000 0.571 122 T N 2.741 117.235 114.554 -0.099 0.000 2.716 122 T HA 0.430 4.777 4.350 -0.005 0.000 0.286 122 T C -2.320 172.355 174.700 -0.042 0.000 1.052 122 T CA -1.422 60.642 62.100 -0.061 0.000 1.024 122 T CB 1.612 70.452 68.868 -0.046 0.000 1.349 122 T HN 0.215 nan 8.240 nan 0.000 0.525 123 P HA 0.193 nan 4.420 nan 0.000 0.226 123 P C 1.137 178.430 177.300 -0.011 0.000 1.153 123 P CA 0.627 63.721 63.100 -0.010 0.000 0.777 123 P CB 0.062 31.759 31.700 -0.004 0.000 0.794 124 R N -1.690 118.800 120.500 -0.017 0.000 2.246 124 R HA 0.109 4.446 4.340 -0.005 0.000 0.199 124 R C 0.437 176.724 176.300 -0.021 0.000 0.984 124 R CA 0.333 56.424 56.100 -0.015 0.000 1.015 124 R CB -0.481 29.811 30.300 -0.013 0.000 0.930 124 R HN 0.103 nan 8.270 nan 0.000 0.475 125 T N 1.435 115.969 114.554 -0.033 0.000 2.902 125 T HA 0.032 4.379 4.350 -0.005 0.000 0.301 125 T C 0.868 175.553 174.700 -0.025 0.000 1.012 125 T CA 0.322 62.398 62.100 -0.041 0.000 1.151 125 T CB 0.946 69.775 68.868 -0.066 0.000 0.946 125 T HN -0.074 nan 8.240 nan 0.000 0.542 126 K N 0.687 121.073 120.400 -0.024 0.000 2.474 126 K HA 0.547 4.864 4.320 -0.005 0.000 0.202 126 K C 0.413 177.003 176.600 -0.017 0.000 1.248 126 K CA 0.094 56.373 56.287 -0.013 0.000 0.946 126 K CB 0.934 33.429 32.500 -0.009 0.000 1.102 126 K HN 0.723 nan 8.250 nan 0.000 0.541 127 A N 0.312 123.112 122.820 -0.032 0.000 2.601 127 A HA 0.742 5.059 4.320 -0.005 0.000 0.291 127 A C -1.576 175.973 177.584 -0.059 0.000 1.075 127 A CA -0.642 51.371 52.037 -0.040 0.000 0.671 127 A CB 1.006 19.981 19.000 -0.042 0.000 1.277 127 A HN 0.015 nan 8.150 nan 0.000 0.417 128 I N 0.996 121.527 120.570 -0.065 0.000 2.498 128 I HA 0.488 4.655 4.170 -0.005 0.000 0.290 128 I C -0.242 175.814 176.117 -0.102 0.000 1.032 128 I CA -0.194 61.057 61.300 -0.081 0.000 1.073 128 I CB 2.166 40.126 38.000 -0.066 0.000 1.251 128 I HN 0.742 nan 8.210 nan 0.000 0.426 129 M N 8.927 128.450 119.600 -0.128 0.000 2.158 129 M HA 0.439 4.916 4.480 -0.005 0.000 0.326 129 M C -2.666 173.522 176.300 -0.186 0.000 1.014 129 M CA -1.647 53.553 55.300 -0.167 0.000 0.961 129 M CB 0.863 33.354 32.600 -0.181 0.000 1.327 129 M HN 0.142 nan 8.290 nan 0.000 0.393 130 P HA 0.154 nan 4.420 nan 0.000 0.271 130 P C -1.007 176.103 177.300 -0.318 0.000 1.216 130 P CA -0.184 62.807 63.100 -0.182 0.000 0.776 130 P CB 1.277 32.901 31.700 -0.127 0.000 0.881 131 V N 4.503 124.267 119.914 -0.251 0.000 2.417 131 V HA 0.173 4.290 4.120 -0.005 0.000 0.291 131 V C 0.340 176.317 176.094 -0.194 0.000 1.024 131 V CA -0.616 61.496 62.300 -0.313 0.000 0.861 131 V CB 0.916 32.601 31.823 -0.229 0.000 0.985 131 V HN 0.529 nan 8.190 nan 0.000 0.436 132 H N 5.175 124.145 119.070 -0.166 0.000 2.982 132 H HA 0.364 4.917 4.556 -0.004 0.000 0.261 132 H C 0.072 175.312 175.328 -0.148 0.000 1.603 132 H CA -0.294 55.669 56.048 -0.141 0.000 1.398 132 H CB 0.100 29.783 29.762 -0.132 0.000 1.693 132 H HN 0.443 nan 8.280 nan 0.000 0.535 133 L N 2.564 123.756 121.223 -0.052 0.000 2.456 133 L HA -0.103 4.234 4.340 -0.005 0.000 0.272 133 L C 0.562 177.340 176.870 -0.154 0.000 1.189 133 L CA -0.032 54.663 54.840 -0.242 0.000 0.846 133 L CB 0.190 42.002 42.059 -0.411 0.000 1.111 133 L HN 0.639 nan 8.230 nan 0.000 0.475 134 Y N 1.150 121.640 120.300 0.316 0.000 4.705 134 Y HA -0.273 4.274 4.550 -0.005 0.000 0.226 134 Y C 1.366 177.434 175.900 0.280 0.000 1.039 134 Y CA 1.051 59.373 58.100 0.369 0.000 1.968 134 Y CB -2.215 36.332 38.460 0.144 0.000 1.614 134 Y HN 0.898 nan 8.280 nan 0.000 0.619 135 G N -0.523 108.408 108.800 0.218 0.000 2.159 135 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.227 135 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.227 135 G C -0.058 174.642 174.900 -0.333 0.000 0.986 135 G CA 0.106 45.269 45.100 0.106 0.000 0.651 135 G HN 0.687 nan 8.290 nan 0.000 0.523 136 Q N 0.485 119.923 119.800 -0.603 0.000 2.307 136 Q HA 0.690 5.027 4.340 -0.005 0.000 0.262 136 Q C 0.426 176.261 176.000 -0.275 0.000 0.961 136 Q CA -0.933 54.470 55.803 -0.667 0.000 0.882 136 Q CB 0.685 28.955 28.738 -0.780 0.000 1.264 136 Q HN 0.387 nan 8.270 nan 0.000 0.446 137 I N 3.349 123.750 120.570 -0.281 0.000 2.529 137 I HA 0.078 4.245 4.170 -0.005 0.000 0.284 137 I C 0.338 176.324 176.117 -0.219 0.000 1.082 137 I CA -0.766 60.240 61.300 -0.489 0.000 1.406 137 I CB 0.658 38.347 38.000 -0.520 0.000 1.405 137 I HN 0.759 nan 8.210 nan 0.000 0.548 138 C N 3.814 123.048 119.300 -0.110 0.000 2.758 138 C HA -0.059 4.398 4.460 -0.005 0.000 0.371 138 C C 1.058 175.974 174.990 -0.124 0.000 1.342 138 C CA -0.236 58.770 59.018 -0.020 0.000 2.257 138 C CB -0.345 27.420 27.740 0.043 0.000 2.621 138 C HN 0.656 nan 8.230 nan 0.000 0.730 139 D N 1.516 121.901 120.400 -0.025 0.000 2.498 139 D HA 0.080 4.718 4.640 -0.005 0.000 0.229 139 D C 1.153 177.384 176.300 -0.114 0.000 1.188 139 D CA 0.017 54.043 54.000 0.042 0.000 1.028 139 D CB 0.072 40.933 40.800 0.102 0.000 1.087 139 D HN 0.301 nan 8.370 nan 0.000 0.510 140 M N 1.186 120.461 119.600 -0.541 0.000 2.149 140 M HA -0.147 4.330 4.480 -0.005 0.000 0.261 140 M C 1.103 177.314 176.300 -0.148 0.000 1.064 140 M CA 1.096 56.115 55.300 -0.469 0.000 1.102 140 M CB -0.428 31.688 32.600 -0.808 0.000 1.369 140 M HN 0.283 nan 8.290 nan 0.000 0.408 141 D N 0.389 120.813 120.400 0.040 0.000 2.084 141 D HA -0.103 4.534 4.640 -0.005 0.000 0.194 141 D C -0.557 175.775 176.300 0.052 0.000 0.990 141 D CA 1.469 55.532 54.000 0.104 0.000 0.826 141 D CB -1.703 39.206 40.800 0.182 0.000 0.971 141 D HN 0.261 nan 8.370 nan 0.000 0.453 142 P HA -0.051 nan 4.420 nan 0.000 0.216 142 P C 1.955 179.265 177.300 0.017 0.000 1.153 142 P CA 0.814 63.935 63.100 0.035 0.000 0.848 142 P CB -0.013 31.709 31.700 0.038 0.000 0.787 143 I N -0.847 119.721 120.570 -0.003 0.000 2.179 143 I HA -0.221 3.946 4.170 -0.005 0.000 0.242 143 I C 2.545 178.657 176.117 -0.009 0.000 1.088 143 I CA 1.339 62.629 61.300 -0.016 0.000 1.357 143 I CB -0.715 37.258 38.000 -0.044 0.000 1.051 143 I HN -0.141 nan 8.210 nan 0.000 0.409 144 L N 0.170 121.384 121.223 -0.014 0.000 2.141 144 L HA -0.189 4.148 4.340 -0.005 0.000 0.209 144 L C 2.579 179.455 176.870 0.011 0.000 1.094 144 L CA 0.943 55.781 54.840 -0.004 0.000 0.763 144 L CB -0.409 41.647 42.059 -0.004 0.000 0.908 144 L HN 0.210 nan 8.230 nan 0.000 0.437 145 E N 0.009 120.219 120.200 0.017 0.000 2.072 145 E HA -0.136 4.211 4.350 -0.005 0.000 0.190 145 E C 2.199 178.813 176.600 0.023 0.000 0.982 145 E CA 0.961 57.371 56.400 0.017 0.000 0.803 145 E CB -0.205 29.507 29.700 0.019 0.000 0.755 145 E HN 0.165 nan 8.360 nan 0.000 0.453 146 V N 0.901 120.843 119.914 0.047 0.000 2.332 146 V HA -0.291 3.827 4.120 -0.005 0.000 0.248 146 V C 2.366 178.547 176.094 0.145 0.000 1.055 146 V CA 1.913 64.281 62.300 0.113 0.000 1.038 146 V CB -0.945 30.938 31.823 0.101 0.000 0.651 146 V HN 0.372 nan 8.190 nan 0.000 0.450 147 A N -0.231 122.633 122.820 0.074 0.000 1.902 147 A HA -0.259 4.058 4.320 -0.005 0.000 0.217 147 A C 2.422 180.037 177.584 0.051 0.000 1.181 147 A CA 2.015 54.089 52.037 0.061 0.000 0.623 147 A CB -0.608 18.405 19.000 0.021 0.000 0.818 147 A HN 0.447 nan 8.150 nan 0.000 0.443 148 R N -0.210 120.303 120.500 0.023 0.000 2.097 148 R HA -0.161 4.176 4.340 -0.005 0.000 0.236 148 R C 2.326 178.608 176.300 -0.030 0.000 1.135 148 R CA 1.891 57.990 56.100 -0.000 0.000 0.934 148 R CB -0.377 29.919 30.300 -0.006 0.000 0.846 148 R HN 0.534 nan 8.270 nan 0.000 0.431 149 R N -0.915 119.539 120.500 -0.077 0.000 2.152 149 R HA -0.098 4.239 4.340 -0.005 0.000 0.232 149 R C 1.353 177.471 176.300 -0.303 0.000 1.117 149 R CA 1.031 57.006 56.100 -0.208 0.000 0.981 149 R CB -0.185 29.925 30.300 -0.317 0.000 0.870 149 R HN 0.513 nan 8.270 nan 0.000 0.451 150 H N -0.622 118.443 119.070 -0.007 0.000 2.542 150 H HA 0.089 4.642 4.556 -0.005 0.000 0.283 150 H C -0.050 175.273 175.328 -0.008 0.000 1.059 150 H CA -0.357 55.685 56.048 -0.009 0.000 1.162 150 H CB 0.200 29.955 29.762 -0.012 0.000 1.539 150 H HN 0.077 nan 8.280 nan 0.000 0.543 151 N N 1.313 120.051 118.700 0.064 0.000 2.696 151 N HA -0.177 4.560 4.740 -0.005 0.000 0.256 151 N C -1.146 174.391 175.510 0.044 0.000 1.031 151 N CA 0.270 53.344 53.050 0.040 0.000 0.730 151 N CB -1.472 37.033 38.487 0.029 0.000 0.894 151 N HN 0.370 nan 8.380 nan 0.000 0.544 152 L N 0.079 121.329 121.223 0.045 0.000 2.303 152 L HA 0.588 4.925 4.340 -0.005 0.000 0.266 152 L C 0.773 177.650 176.870 0.011 0.000 1.011 152 L CA -1.161 53.695 54.840 0.026 0.000 0.818 152 L CB 1.278 43.351 42.059 0.024 0.000 1.326 152 L HN 0.011 nan 8.230 nan 0.000 0.435 153 L N 1.059 122.281 121.223 -0.001 0.000 2.379 153 L HA 0.519 4.856 4.340 -0.005 0.000 0.269 153 L C -0.629 176.228 176.870 -0.021 0.000 1.084 153 L CA -0.694 54.142 54.840 -0.007 0.000 0.802 153 L CB 1.883 43.937 42.059 -0.008 0.000 1.175 153 L HN 0.225 nan 8.230 nan 0.000 0.448 154 V N 3.490 123.389 119.914 -0.025 0.000 2.444 154 V HA 0.411 4.528 4.120 -0.005 0.000 0.294 154 V C -0.443 175.617 176.094 -0.057 0.000 1.022 154 V CA -0.446 61.827 62.300 -0.045 0.000 0.850 154 V CB 2.016 33.814 31.823 -0.041 0.000 0.992 154 V HN 0.508 nan 8.190 nan 0.000 0.426 155 I N 4.173 124.691 120.570 -0.087 0.000 2.382 155 I HA 0.508 4.675 4.170 -0.005 0.000 0.286 155 I C 0.147 176.159 176.117 -0.176 0.000 1.002 155 I CA -0.267 60.968 61.300 -0.109 0.000 1.135 155 I CB 1.216 39.153 38.000 -0.104 0.000 1.288 155 I HN 0.671 nan 8.210 nan 0.000 0.448 156 E N 5.657 125.736 120.200 -0.201 0.000 2.290 156 E HA 0.065 4.412 4.350 -0.005 0.000 0.277 156 E C -0.893 175.444 176.600 -0.439 0.000 1.035 156 E CA -0.275 55.912 56.400 -0.356 0.000 0.873 156 E CB 0.781 30.296 29.700 -0.308 0.000 1.029 156 E HN 0.410 nan 8.360 nan 0.000 0.419 157 D N 2.712 122.813 120.400 -0.499 0.000 2.468 157 D HA 0.174 4.811 4.640 -0.005 0.000 0.218 157 D C -0.364 175.605 176.300 -0.553 0.000 1.155 157 D CA -0.436 53.294 54.000 -0.450 0.000 0.924 157 D CB 0.608 41.196 40.800 -0.354 0.000 1.029 157 D HN 0.458 nan 8.370 nan 0.000 0.515 158 A N 3.229 125.677 122.820 -0.620 0.000 2.577 158 A HA 0.479 4.796 4.320 -0.005 0.000 0.280 158 A C 1.824 179.169 177.584 -0.399 0.000 1.331 158 A CA 0.356 52.087 52.037 -0.509 0.000 0.935 158 A CB -0.127 18.405 19.000 -0.779 0.000 1.082 158 A HN 0.553 nan 8.150 nan 0.000 0.525 159 A N 0.742 123.338 122.820 -0.374 0.000 1.948 159 A HA -0.198 4.120 4.320 -0.005 0.000 0.220 159 A C 1.562 178.982 177.584 -0.274 0.000 1.177 159 A CA 1.797 53.652 52.037 -0.304 0.000 0.636 159 A CB -0.276 18.516 19.000 -0.346 0.000 0.815 159 A HN 0.616 nan 8.150 nan 0.000 0.449 160 E N -1.260 118.763 120.200 -0.296 0.000 2.444 160 E HA 0.411 4.758 4.350 -0.005 0.000 0.191 160 E C 0.402 177.010 176.600 0.013 0.000 1.041 160 E CA 0.306 56.496 56.400 -0.349 0.000 0.883 160 E CB 0.293 29.803 29.700 -0.316 0.000 1.024 160 E HN 0.517 nan 8.360 nan 0.000 0.470 161 A N 0.895 123.794 122.820 0.132 0.000 2.585 161 A HA 0.225 4.543 4.320 -0.005 0.000 0.281 161 A C 0.185 177.997 177.584 0.380 0.000 0.945 161 A CA -0.415 51.764 52.037 0.236 0.000 1.031 161 A CB 0.368 19.476 19.000 0.180 0.000 1.221 161 A HN 0.040 nan 8.150 nan 0.000 0.496 162 V N 0.732 120.918 119.914 0.453 0.000 2.557 162 V HA 0.373 4.490 4.120 -0.005 0.000 0.301 162 V C 1.660 177.986 176.094 0.387 0.000 1.026 162 V CA 1.872 64.458 62.300 0.476 0.000 1.137 162 V CB 0.222 32.300 31.823 0.426 0.000 0.917 162 V HN 1.430 nan 8.190 nan 0.000 0.484 163 G N 3.591 112.626 108.800 0.391 0.000 2.195 163 G HA2 -0.124 3.833 3.960 -0.005 0.000 0.246 163 G HA3 -0.124 3.833 3.960 -0.005 0.000 0.246 163 G C 0.457 175.470 174.900 0.187 0.000 0.984 163 G CA 0.199 45.498 45.100 0.331 0.000 0.633 163 G HN 1.504 nan 8.290 nan 0.000 0.525 164 A N 0.110 123.041 122.820 0.186 0.000 2.406 164 A HA 0.758 5.075 4.320 -0.005 0.000 0.243 164 A C 0.816 178.440 177.584 0.066 0.000 1.082 164 A CA 1.471 53.580 52.037 0.120 0.000 0.786 164 A CB 0.383 19.426 19.000 0.071 0.000 1.029 164 A HN 1.964 nan 8.150 nan 0.000 0.495 165 T N -1.854 112.732 114.554 0.053 0.000 2.903 165 T HA 0.571 4.919 4.350 -0.005 0.000 0.299 165 T C -1.193 173.565 174.700 0.096 0.000 1.093 165 T CA -0.404 61.724 62.100 0.047 0.000 1.002 165 T CB 1.345 70.221 68.868 0.014 0.000 1.127 165 T HN 0.961 nan 8.240 nan 0.000 0.488 166 Y N 1.623 121.891 120.300 -0.053 0.000 2.322 166 Y HA 0.505 5.052 4.550 -0.004 0.000 0.324 166 Y C 0.377 176.258 175.900 -0.032 0.000 1.027 166 Y CA -0.728 57.342 58.100 -0.051 0.000 1.179 166 Y CB 1.123 39.538 38.460 -0.075 0.000 1.136 166 Y HN 0.976 nan 8.280 nan 0.000 0.449 167 R N 4.414 124.730 120.500 -0.306 0.000 3.251 167 R HA -0.235 4.102 4.340 -0.005 0.000 0.249 167 R C 1.081 177.341 176.300 -0.066 0.000 0.949 167 R CA 1.134 57.101 56.100 -0.221 0.000 0.645 167 R CB -1.728 28.390 30.300 -0.303 0.000 1.065 167 R HN 1.411 nan 8.270 nan 0.000 0.452 168 G N -0.707 108.066 108.800 -0.044 0.000 2.212 168 G HA2 -0.390 3.567 3.960 -0.005 0.000 0.266 168 G HA3 -0.390 3.567 3.960 -0.005 0.000 0.266 168 G C 0.130 175.023 174.900 -0.011 0.000 0.978 168 G CA 0.954 46.039 45.100 -0.026 0.000 0.632 168 G HN 0.405 nan 8.290 nan 0.000 0.537 169 K N 0.587 121.004 120.400 0.027 0.000 2.138 169 K HA 0.494 4.811 4.320 -0.005 0.000 0.263 169 K C 0.290 176.906 176.600 0.027 0.000 0.965 169 K CA -0.761 55.546 56.287 0.034 0.000 0.868 169 K CB 1.156 33.703 32.500 0.079 0.000 1.083 169 K HN -0.038 nan 8.250 nan 0.000 0.443 170 K N 1.215 121.607 120.400 -0.013 0.000 2.118 170 K HA 0.140 4.457 4.320 -0.005 0.000 0.264 170 K C 0.003 176.643 176.600 0.067 0.000 1.000 170 K CA -0.206 56.069 56.287 -0.020 0.000 0.929 170 K CB 1.407 33.823 32.500 -0.140 0.000 1.021 170 K HN 0.819 nan 8.250 nan 0.000 0.463 171 S N -0.167 115.603 115.700 0.117 0.000 2.558 171 S HA 0.166 4.633 4.470 -0.005 0.000 0.291 171 S C 1.166 175.999 174.600 0.389 0.000 1.306 171 S CA 0.311 58.636 58.200 0.210 0.000 1.056 171 S CB 0.425 63.801 63.200 0.295 0.000 0.836 171 S HN 0.897 nan 8.310 nan 0.000 0.504 172 G N 1.545 110.536 108.800 0.318 0.000 2.241 172 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.244 172 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.244 172 G C 0.766 175.808 174.900 0.236 0.000 0.998 172 G CA 0.694 46.030 45.100 0.393 0.000 0.621 172 G HN 1.861 nan 8.290 nan 0.000 0.519 173 S N -0.363 115.429 115.700 0.154 0.000 2.539 173 S HA 0.494 4.961 4.470 -0.005 0.000 0.221 173 S C 1.940 176.581 174.600 0.067 0.000 0.987 173 S CA 0.738 58.993 58.200 0.092 0.000 0.929 173 S CB 0.143 63.375 63.200 0.053 0.000 0.832 173 S HN 0.391 nan 8.310 nan 0.000 0.492 174 L N 1.242 122.503 121.223 0.064 0.000 2.202 174 L HA 0.413 4.750 4.340 -0.005 0.000 0.205 174 L C 1.708 178.587 176.870 0.014 0.000 1.083 174 L CA 0.740 55.599 54.840 0.031 0.000 0.790 174 L CB -0.692 41.364 42.059 -0.006 0.000 0.942 174 L HN 0.436 nan 8.230 nan 0.000 0.452 175 G N -1.397 107.411 108.800 0.013 0.000 2.642 175 G HA2 0.128 4.086 3.960 -0.005 0.000 0.291 175 G HA3 0.128 4.086 3.960 -0.005 0.000 0.291 175 G C 0.001 174.908 174.900 0.012 0.000 1.345 175 G CA -0.275 44.822 45.100 -0.005 0.000 1.043 175 G HN -0.029 nan 8.290 nan 0.000 0.528 176 D N -1.257 119.146 120.400 0.005 0.000 2.182 176 D HA -0.084 4.553 4.640 -0.005 0.000 0.201 176 D C 1.243 177.562 176.300 0.030 0.000 0.986 176 D CA 1.750 55.761 54.000 0.018 0.000 0.847 176 D CB -0.130 40.676 40.800 0.009 0.000 0.942 176 D HN 0.481 nan 8.370 nan 0.000 0.467 177 C N -2.108 117.201 119.300 0.014 0.000 3.295 177 C HA 0.856 5.313 4.460 -0.005 0.000 0.341 177 C C -1.361 173.620 174.990 -0.014 0.000 1.418 177 C CA -0.752 58.282 59.018 0.028 0.000 1.240 177 C CB 1.572 29.329 27.740 0.028 0.000 1.562 177 C HN 0.274 nan 8.230 nan 0.000 0.457 178 A N 0.339 123.152 122.820 -0.012 0.000 2.612 178 A HA 0.993 5.310 4.320 -0.005 0.000 0.293 178 A C -0.470 177.004 177.584 -0.182 0.000 1.075 178 A CA 0.286 52.240 52.037 -0.138 0.000 0.680 178 A CB 1.201 20.120 19.000 -0.136 0.000 1.279 178 A HN 2.410 nan 8.150 nan 0.000 0.411 179 T N -1.488 112.831 114.554 -0.393 0.000 2.916 179 T HA 0.862 5.209 4.350 -0.005 0.000 0.292 179 T C -0.887 173.412 174.700 -0.668 0.000 1.055 179 T CA -0.516 61.381 62.100 -0.339 0.000 1.009 179 T CB 1.111 69.831 68.868 -0.248 0.000 1.118 179 T HN 0.569 nan 8.240 nan 0.000 0.497 180 F N 0.214 120.008 119.950 -0.259 0.000 2.603 180 F HA 0.754 5.277 4.527 -0.006 0.000 0.317 180 F C 0.414 175.834 175.800 -0.633 0.000 1.066 180 F CA -0.968 56.809 58.000 -0.373 0.000 0.941 180 F CB 2.488 41.281 39.000 -0.345 0.000 1.291 180 F HN 0.744 nan 8.300 nan 0.000 0.472 181 S N 0.730 116.184 115.700 -0.410 0.000 2.500 181 S HA 0.657 5.124 4.470 -0.005 0.000 0.301 181 S C -0.958 173.409 174.600 -0.387 0.000 1.092 181 S CA -0.395 57.552 58.200 -0.423 0.000 1.030 181 S CB 0.439 63.492 63.200 -0.245 0.000 1.031 181 S HN 0.416 nan 8.310 nan 0.000 0.483 182 F N 3.727 123.732 119.950 0.093 0.000 2.855 182 F HA 0.405 4.928 4.527 -0.005 0.000 0.317 182 F C 0.068 175.926 175.800 0.096 0.000 1.169 182 F CA -1.354 56.702 58.000 0.093 0.000 1.299 182 F CB -0.344 38.714 39.000 0.096 0.000 0.962 182 F HN 0.553 nan 8.300 nan 0.000 0.506 183 F N 0.858 120.854 119.950 0.076 0.000 2.539 183 F HA 0.418 4.942 4.527 -0.005 0.000 0.340 183 F C 1.746 177.590 175.800 0.074 0.000 1.185 183 F CA 0.113 58.138 58.000 0.041 0.000 1.333 183 F CB 0.783 39.763 39.000 -0.033 0.000 1.152 183 F HN 0.210 nan 8.300 nan 0.000 0.602 184 G N 3.314 111.564 108.800 -0.917 0.000 2.606 184 G HA2 -0.367 3.590 3.960 -0.005 0.000 0.221 184 G HA3 -0.367 3.590 3.960 -0.005 0.000 0.221 184 G C 0.491 175.231 174.900 -0.267 0.000 1.152 184 G CA 1.331 46.057 45.100 -0.623 0.000 0.765 184 G HN 0.848 nan 8.290 nan 0.000 0.595 188 I N 1.397 122.119 120.570 0.254 0.000 2.460 188 I HA 0.384 4.552 4.170 -0.005 0.000 0.298 188 I C -0.047 176.185 176.117 0.192 0.000 0.989 188 I CA -0.091 61.324 61.300 0.191 0.000 1.173 188 I CB 2.058 40.196 38.000 0.231 0.000 1.338 188 I HN 0.038 nan 8.210 nan 0.000 0.456 189 T N 1.859 116.438 114.554 0.041 0.000 2.908 189 T HA 0.443 4.790 4.350 -0.005 0.000 0.290 189 T C 0.314 174.982 174.700 -0.053 0.000 1.034 189 T CA -0.350 61.778 62.100 0.046 0.000 1.010 189 T CB 1.201 70.058 68.868 -0.019 0.000 1.068 189 T HN 0.736 nan 8.240 nan 0.000 0.481 190 T N -0.209 114.354 114.554 0.015 0.000 3.170 190 T HA 0.515 4.862 4.350 -0.005 0.000 0.288 190 T C 1.454 176.145 174.700 -0.015 0.000 0.992 190 T CA 0.684 62.750 62.100 -0.057 0.000 0.909 190 T CB 0.019 68.860 68.868 -0.045 0.000 1.133 190 T HN 1.355 nan 8.240 nan 0.000 0.530 191 G N 1.542 110.326 108.800 -0.026 0.000 4.365 191 G HA2 -0.199 3.759 3.960 -0.005 0.000 0.214 191 G HA3 -0.199 3.759 3.960 -0.005 0.000 0.214 191 G C -0.332 174.567 174.900 -0.002 0.000 1.450 191 G CA 0.093 45.159 45.100 -0.056 0.000 0.937 191 G HN 0.640 nan 8.290 nan 0.000 0.625 192 E N 0.967 121.223 120.200 0.093 0.000 2.292 192 E HA 0.598 4.945 4.350 -0.005 0.000 0.272 192 E C -0.017 176.699 176.600 0.193 0.000 0.881 192 E CA 0.223 56.734 56.400 0.185 0.000 0.754 192 E CB 1.708 31.511 29.700 0.172 0.000 1.201 192 E HN 1.578 nan 8.360 nan 0.000 0.425 193 G N 0.325 109.264 108.800 0.231 0.000 2.325 193 G HA2 0.535 4.493 3.960 -0.005 0.000 0.297 193 G HA3 0.535 4.493 3.960 -0.005 0.000 0.297 193 G C -0.995 174.013 174.900 0.180 0.000 1.448 193 G CA -0.060 45.213 45.100 0.288 0.000 0.838 193 G HN 0.651 nan 8.290 nan 0.000 0.579 194 G N -1.477 107.386 108.800 0.104 0.000 2.663 194 G HA2 0.836 4.793 3.960 -0.005 0.000 0.299 194 G HA3 0.836 4.793 3.960 -0.005 0.000 0.299 194 G C -1.557 173.266 174.900 -0.128 0.000 1.372 194 G CA -0.197 44.732 45.100 -0.285 0.000 0.781 194 G HN 1.502 nan 8.290 nan 0.000 0.491 195 M N -0.423 119.049 119.600 -0.215 0.000 2.490 195 M HA 0.660 5.137 4.480 -0.005 0.000 0.286 195 M C -2.039 174.266 176.300 0.009 0.000 1.185 195 M CA -0.534 54.704 55.300 -0.103 0.000 0.912 195 M CB 1.950 34.347 32.600 -0.338 0.000 1.744 195 M HN 0.465 nan 8.290 nan 0.000 0.494 196 I N 2.088 122.692 120.570 0.057 0.000 2.474 196 I HA 0.687 4.854 4.170 -0.005 0.000 0.294 196 I C -0.348 175.883 176.117 0.189 0.000 1.005 196 I CA -0.769 60.593 61.300 0.105 0.000 1.113 196 I CB 2.300 40.338 38.000 0.063 0.000 1.289 196 I HN 0.798 nan 8.210 nan 0.000 0.436 197 T N 0.727 115.441 114.554 0.266 0.000 2.885 197 T HA 0.772 5.119 4.350 -0.005 0.000 0.285 197 T C -0.446 174.380 174.700 0.210 0.000 1.019 197 T CA -0.742 61.538 62.100 0.300 0.000 1.010 197 T CB 2.233 71.379 68.868 0.463 0.000 1.022 197 T HN 0.703 nan 8.240 nan 0.000 0.466 198 T N 0.555 115.234 114.554 0.209 0.000 2.907 198 T HA 0.343 4.690 4.350 -0.005 0.000 0.344 198 T C -0.513 174.326 174.700 0.232 0.000 1.675 198 T CA -0.673 61.538 62.100 0.186 0.000 1.076 198 T CB 1.351 70.311 68.868 0.154 0.000 1.483 198 T HN 0.557 nan 8.240 nan 0.000 0.487 199 N N 1.280 120.087 118.700 0.178 0.000 2.254 199 N HA 0.142 4.879 4.740 -0.005 0.000 0.190 199 N C -0.414 175.238 175.510 0.238 0.000 1.107 199 N CA 0.106 53.236 53.050 0.133 0.000 0.869 199 N CB 0.394 38.916 38.487 0.058 0.000 0.983 199 N HN 0.658 nan 8.380 nan 0.000 0.487 200 D N 0.655 121.201 120.400 0.243 0.000 2.295 200 D HA 0.088 4.725 4.640 -0.005 0.000 0.248 200 D C 0.551 176.915 176.300 0.107 0.000 1.154 200 D CA -0.272 53.823 54.000 0.158 0.000 0.857 200 D CB 0.937 41.785 40.800 0.079 0.000 1.117 200 D HN -0.088 nan 8.370 nan 0.000 0.468 201 D N 3.012 123.485 120.400 0.122 0.000 2.117 201 D HA -0.141 4.496 4.640 -0.005 0.000 0.198 201 D C 1.054 177.286 176.300 -0.115 0.000 0.982 201 D CA 0.824 54.803 54.000 -0.035 0.000 0.828 201 D CB 0.062 40.904 40.800 0.069 0.000 0.967 201 D HN 0.527 nan 8.370 nan 0.000 0.464 202 D N 0.463 120.842 120.400 -0.036 0.000 2.097 202 D HA -0.118 4.519 4.640 -0.005 0.000 0.195 202 D C 2.202 178.474 176.300 -0.046 0.000 0.989 202 D CA 0.340 54.321 54.000 -0.032 0.000 0.827 202 D CB -0.278 40.519 40.800 -0.006 0.000 0.966 202 D HN 0.083 nan 8.370 nan 0.000 0.456 203 L N 1.313 122.514 121.223 -0.037 0.000 1.989 203 L HA -0.121 4.216 4.340 -0.005 0.000 0.211 203 L C 2.308 179.141 176.870 -0.062 0.000 1.071 203 L CA 1.747 56.571 54.840 -0.027 0.000 0.749 203 L CB -1.120 40.938 42.059 -0.002 0.000 0.890 203 L HN -0.029 nan 8.230 nan 0.000 0.431 204 A N -0.782 121.948 122.820 -0.149 0.000 1.883 204 A HA -0.198 4.119 4.320 -0.005 0.000 0.217 204 A C 2.444 179.943 177.584 -0.141 0.000 1.186 204 A CA 2.197 54.108 52.037 -0.210 0.000 0.624 204 A CB -1.174 17.451 19.000 -0.624 0.000 0.822 204 A HN 0.551 nan 8.150 nan 0.000 0.444 205 A N -0.538 122.197 122.820 -0.142 0.000 1.902 205 A HA -0.178 4.139 4.320 -0.005 0.000 0.217 205 A C 2.113 179.676 177.584 -0.036 0.000 1.181 205 A CA 2.150 54.141 52.037 -0.077 0.000 0.623 205 A CB -0.447 18.515 19.000 -0.064 0.000 0.818 205 A HN 0.530 nan 8.150 nan 0.000 0.443 206 K N -1.037 119.346 120.400 -0.029 0.000 2.097 206 K HA -0.062 4.256 4.320 -0.005 0.000 0.206 206 K C 2.038 178.647 176.600 0.016 0.000 1.049 206 K CA 1.718 58.003 56.287 -0.005 0.000 0.933 206 K CB -0.240 32.261 32.500 0.002 0.000 0.717 206 K HN 0.516 nan 8.250 nan 0.000 0.442 207 M N -0.205 119.404 119.600 0.016 0.000 2.132 207 M HA -0.133 4.344 4.480 -0.005 0.000 0.263 207 M C 2.037 178.371 176.300 0.057 0.000 1.065 207 M CA 1.577 56.905 55.300 0.047 0.000 1.122 207 M CB -0.051 32.571 32.600 0.037 0.000 1.365 207 M HN 0.058 nan 8.290 nan 0.000 0.411 208 R N -0.063 120.455 120.500 0.029 0.000 2.096 208 R HA -0.137 4.200 4.340 -0.005 0.000 0.235 208 R C 2.160 178.481 176.300 0.034 0.000 1.127 208 R CA 1.167 57.289 56.100 0.037 0.000 0.968 208 R CB -0.746 29.564 30.300 0.018 0.000 0.861 208 R HN 0.268 nan 8.270 nan 0.000 0.440 209 L N 1.244 122.477 121.223 0.015 0.000 2.017 209 L HA -0.133 4.204 4.340 -0.005 0.000 0.208 209 L C 1.974 178.849 176.870 0.008 0.000 1.073 209 L CA 1.658 56.500 54.840 0.002 0.000 0.745 209 L CB -0.310 41.743 42.059 -0.010 0.000 0.894 209 L HN 0.108 nan 8.230 nan 0.000 0.432 210 L N -0.827 120.413 121.223 0.028 0.000 2.141 210 L HA -0.145 4.193 4.340 -0.005 0.000 0.209 210 L C 2.752 179.685 176.870 0.106 0.000 1.094 210 L CA 1.209 56.065 54.840 0.027 0.000 0.763 210 L CB -0.519 41.617 42.059 0.129 0.000 0.908 210 L HN 0.305 nan 8.230 nan 0.000 0.437 211 R N 0.625 121.210 120.500 0.141 0.000 2.096 211 R HA -0.093 4.244 4.340 -0.005 0.000 0.235 211 R C 1.444 177.820 176.300 0.126 0.000 1.127 211 R CA 1.267 57.474 56.100 0.178 0.000 0.968 211 R CB -0.230 30.167 30.300 0.162 0.000 0.861 211 R HN 0.324 nan 8.270 nan 0.000 0.440 212 G N 0.170 109.019 108.800 0.083 0.000 3.882 212 G HA2 0.042 4.000 3.960 -0.005 0.000 0.283 212 G HA3 0.042 4.000 3.960 -0.005 0.000 0.283 212 G C -0.363 174.584 174.900 0.078 0.000 1.283 212 G CA -0.324 44.819 45.100 0.072 0.000 1.402 212 G HN 0.349 nan 8.290 nan 0.000 0.618 213 Q N -0.938 118.902 119.800 0.066 0.000 2.468 213 Q HA -0.253 4.084 4.340 -0.005 0.000 0.256 213 Q C 1.510 177.591 176.000 0.136 0.000 0.984 213 Q CA 1.144 56.994 55.803 0.078 0.000 1.110 213 Q CB -1.915 26.933 28.738 0.184 0.000 1.527 213 Q HN 1.581 nan 8.270 nan 0.000 0.535 214 G N 0.416 109.236 108.800 0.034 0.000 2.153 214 G HA2 -0.363 3.595 3.960 -0.005 0.000 0.252 214 G HA3 -0.363 3.595 3.960 -0.005 0.000 0.252 214 G C 0.080 174.988 174.900 0.014 0.000 0.994 214 G CA 0.790 45.903 45.100 0.022 0.000 0.698 214 G HN 0.422 nan 8.290 nan 0.000 0.521 215 M N 1.133 120.670 119.600 -0.105 0.000 2.216 215 M HA 0.356 4.834 4.480 -0.005 0.000 0.356 215 M C 0.086 176.219 176.300 -0.280 0.000 1.205 215 M CA -0.658 54.318 55.300 -0.540 0.000 1.122 215 M CB 0.560 32.746 32.600 -0.689 0.000 1.571 215 M HN 0.113 nan 8.290 nan 0.000 0.464 216 D N 6.753 127.008 120.400 -0.242 0.000 2.472 216 D HA 0.033 4.670 4.640 -0.005 0.000 0.248 216 D C -1.685 174.549 176.300 -0.110 0.000 1.174 216 D CA -1.279 52.667 54.000 -0.089 0.000 0.883 216 D CB 1.019 41.837 40.800 0.031 0.000 1.149 216 D HN 0.378 nan 8.370 nan 0.000 0.488 217 P HA -0.027 nan 4.420 nan 0.000 0.237 217 P C 0.110 177.370 177.300 -0.066 0.000 1.178 217 P CA 0.446 63.504 63.100 -0.070 0.000 0.766 217 P CB 0.484 32.158 31.700 -0.042 0.000 0.876 218 N N -0.219 118.445 118.700 -0.060 0.000 2.200 218 N HA 0.083 4.821 4.740 -0.005 0.000 0.224 218 N C 0.226 175.693 175.510 -0.071 0.000 1.179 218 N CA 0.030 53.045 53.050 -0.059 0.000 0.877 218 N CB 0.955 39.415 38.487 -0.045 0.000 1.072 218 N HN 0.170 nan 8.380 nan 0.000 0.519 219 R N 1.004 121.456 120.500 -0.081 0.000 3.033 219 R HA 0.153 4.490 4.340 -0.005 0.000 0.236 219 R C -0.728 175.514 176.300 -0.098 0.000 1.774 219 R CA -0.480 55.576 56.100 -0.074 0.000 1.401 219 R CB 0.625 30.887 30.300 -0.064 0.000 1.539 219 R HN -0.027 nan 8.270 nan 0.000 0.618 220 R N 1.844 122.211 120.500 -0.222 0.000 2.697 220 R HA -0.128 4.210 4.340 -0.005 0.000 0.265 220 R C -0.311 175.729 176.300 -0.433 0.000 1.009 220 R CA 1.254 57.065 56.100 -0.482 0.000 1.099 220 R CB 0.266 30.114 30.300 -0.753 0.000 0.965 220 R HN 0.583 nan 8.270 nan 0.000 0.428 221 Y N -1.368 118.897 120.300 -0.060 0.000 4.916 221 Y HA -0.291 4.255 4.550 -0.006 0.000 0.247 221 Y C -0.431 175.542 175.900 0.121 0.000 0.962 221 Y CA 1.210 59.363 58.100 0.089 0.000 1.933 221 Y CB -2.146 36.411 38.460 0.162 0.000 1.451 221 Y HN 0.589 nan 8.280 nan 0.000 0.539 222 W N 1.279 122.439 121.300 -0.235 0.000 2.529 222 W HA 0.585 5.245 4.660 0.000 0.000 0.321 222 W C -1.352 174.904 176.519 -0.440 0.000 1.047 222 W CA -1.060 56.205 57.345 -0.134 0.000 1.216 222 W CB 1.031 30.444 29.460 -0.077 0.000 1.357 222 W HN -0.170 nan 8.180 nan 0.000 0.489 223 F N 7.102 126.658 119.950 -0.656 0.000 2.513 223 F HA 0.268 4.795 4.527 0.001 0.000 0.358 223 F C -1.347 174.186 175.800 -0.444 0.000 1.118 223 F CA -2.016 55.742 58.000 -0.404 0.000 1.037 223 F CB 1.012 39.824 39.000 -0.313 0.000 1.276 223 F HN 0.149 nan 8.300 nan 0.000 0.446 224 P HA 0.059 nan 4.420 nan 0.000 0.227 224 P C 0.042 177.332 177.300 -0.017 0.000 1.161 224 P CA 1.018 64.121 63.100 0.006 0.000 0.788 224 P CB 0.752 32.511 31.700 0.098 0.000 0.822 225 I N -5.386 115.165 120.570 -0.032 0.000 3.174 225 I HA 0.473 4.640 4.170 -0.005 0.000 0.313 225 I C -0.669 175.390 176.117 -0.097 0.000 1.155 225 I CA -1.730 59.534 61.300 -0.060 0.000 0.977 225 I CB 2.098 40.060 38.000 -0.063 0.000 1.248 225 I HN -0.488 nan 8.210 nan 0.000 0.453 226 V N 2.632 122.451 119.914 -0.158 0.000 2.432 226 V HA 0.621 4.739 4.120 -0.005 0.000 0.271 226 V C 0.783 176.633 176.094 -0.406 0.000 1.046 226 V CA 0.540 62.694 62.300 -0.243 0.000 0.945 226 V CB 0.124 31.808 31.823 -0.232 0.000 0.992 226 V HN 0.989 nan 8.190 nan 0.000 0.471 227 G N 3.796 112.332 108.800 -0.441 0.000 3.119 227 G HA2 0.794 4.751 3.960 -0.005 0.000 0.206 227 G HA3 0.794 4.751 3.960 -0.005 0.000 0.206 227 G C -1.318 173.008 174.900 -0.958 0.000 1.313 227 G CA -0.495 44.205 45.100 -0.666 0.000 1.010 227 G HN 0.412 nan 8.290 nan 0.000 0.578 228 F N -1.663 118.124 119.950 -0.272 0.000 2.675 228 F HA 0.487 5.008 4.527 -0.011 0.000 0.324 228 F C -0.240 175.352 175.800 -0.348 0.000 1.106 228 F CA -1.213 56.494 58.000 -0.488 0.000 0.970 228 F CB 1.965 40.230 39.000 -1.226 0.000 1.385 228 F HN 0.293 nan 8.300 nan 0.000 0.489 229 N N 0.626 119.278 118.700 -0.080 0.000 2.816 229 N HA 0.190 4.927 4.740 -0.005 0.000 0.236 229 N C -1.261 174.394 175.510 0.242 0.000 1.076 229 N CA -0.204 52.887 53.050 0.068 0.000 0.902 229 N CB -0.059 38.480 38.487 0.086 0.000 1.149 229 N HN 0.466 nan 8.380 nan 0.000 0.506 230 Y N 1.143 121.526 120.300 0.139 0.000 2.696 230 Y HA 0.368 4.912 4.550 -0.009 0.000 0.260 230 Y C 0.455 176.409 175.900 0.090 0.000 1.165 230 Y CA -0.681 57.474 58.100 0.091 0.000 1.189 230 Y CB -0.049 38.447 38.460 0.059 0.000 1.180 230 Y HN 0.175 nan 8.280 nan 0.000 0.538 231 R N 0.850 121.494 120.500 0.241 0.000 2.594 231 R HA 0.267 4.604 4.340 -0.005 0.000 0.272 231 R C 0.323 176.721 176.300 0.164 0.000 1.074 231 R CA -0.183 56.025 56.100 0.180 0.000 1.105 231 R CB 0.871 31.261 30.300 0.150 0.000 1.008 231 R HN 0.191 nan 8.270 nan 0.000 0.472 232 M N 1.773 121.469 119.600 0.160 0.000 2.314 232 M HA 0.169 4.646 4.480 -0.005 0.000 0.342 232 M C -0.043 176.348 176.300 0.152 0.000 1.171 232 M CA -0.292 55.105 55.300 0.161 0.000 1.098 232 M CB 1.474 34.191 32.600 0.194 0.000 1.559 232 M HN 0.756 nan 8.290 nan 0.000 0.459 233 T N 0.564 115.198 114.554 0.134 0.000 2.882 233 T HA 0.176 4.523 4.350 -0.005 0.000 0.287 233 T C 0.732 175.517 174.700 0.143 0.000 1.014 233 T CA -0.590 61.586 62.100 0.127 0.000 1.049 233 T CB 0.786 69.712 68.868 0.098 0.000 1.001 233 T HN 0.848 nan 8.240 nan 0.000 0.525 234 N N 0.675 119.480 118.700 0.176 0.000 2.272 234 N HA -0.057 4.681 4.740 -0.005 0.000 0.185 234 N C 1.569 177.154 175.510 0.125 0.000 1.014 234 N CA 1.067 54.250 53.050 0.222 0.000 0.870 234 N CB -0.572 38.100 38.487 0.309 0.000 0.975 234 N HN 0.719 nan 8.380 nan 0.000 0.433 235 I N 0.153 120.762 120.570 0.065 0.000 2.202 235 I HA -0.270 3.897 4.170 -0.005 0.000 0.242 235 I C 2.065 178.138 176.117 -0.073 0.000 1.091 235 I CA 1.038 62.319 61.300 -0.030 0.000 1.368 235 I CB -0.274 37.722 38.000 -0.006 0.000 1.058 235 I HN 0.240 nan 8.210 nan 0.000 0.410 236 Q N 0.635 120.424 119.800 -0.018 0.000 2.124 236 Q HA -0.173 4.164 4.340 -0.005 0.000 0.202 236 Q C 2.369 178.289 176.000 -0.133 0.000 0.977 236 Q CA 1.815 57.591 55.803 -0.044 0.000 0.850 236 Q CB -0.304 28.461 28.738 0.045 0.000 0.901 236 Q HN 0.556 nan 8.270 nan 0.000 0.429 237 A N 0.802 123.600 122.820 -0.037 0.000 2.015 237 A HA -0.054 4.263 4.320 -0.005 0.000 0.219 237 A C 2.229 179.666 177.584 -0.246 0.000 1.163 237 A CA 1.361 53.357 52.037 -0.069 0.000 0.646 237 A CB -0.629 18.516 19.000 0.241 0.000 0.806 237 A HN 0.389 nan 8.150 nan 0.000 0.448 238 A N 0.208 122.869 122.820 -0.264 0.000 1.898 238 A HA -0.051 4.266 4.320 -0.005 0.000 0.216 238 A C 2.080 179.472 177.584 -0.321 0.000 1.181 238 A CA 1.458 53.142 52.037 -0.589 0.000 0.620 238 A CB -0.550 17.817 19.000 -1.054 0.000 0.819 238 A HN 0.488 nan 8.150 nan 0.000 0.442 239 I N -0.296 120.080 120.570 -0.323 0.000 2.252 239 I HA -0.174 3.993 4.170 -0.005 0.000 0.245 239 I C 2.704 178.577 176.117 -0.406 0.000 1.102 239 I CA 1.033 62.158 61.300 -0.291 0.000 1.385 239 I CB -0.717 37.145 38.000 -0.229 0.000 1.064 239 I HN 0.393 nan 8.210 nan 0.000 0.414 240 G N 1.243 109.608 108.800 -0.724 0.000 2.446 240 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.217 240 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.217 240 G C 1.649 175.895 174.900 -1.091 0.000 1.168 240 G CA 0.636 44.924 45.100 -1.353 0.000 0.771 240 G HN 0.221 nan 8.290 nan 0.000 0.551 241 L N 1.315 122.048 121.223 -0.817 0.000 2.017 241 L HA 0.162 4.499 4.340 -0.005 0.000 0.208 241 L C 3.161 180.066 176.870 0.057 0.000 1.073 241 L CA 2.087 56.856 54.840 -0.118 0.000 0.745 241 L CB -0.784 41.366 42.059 0.152 0.000 0.894 241 L HN 0.252 nan 8.230 nan 0.000 0.432 242 A N -1.324 121.528 122.820 0.053 0.000 1.908 242 A HA -0.252 4.065 4.320 -0.005 0.000 0.218 242 A C 2.198 179.740 177.584 -0.069 0.000 1.181 242 A CA 1.783 53.772 52.037 -0.080 0.000 0.627 242 A CB -0.562 18.237 19.000 -0.335 0.000 0.818 242 A HN 0.593 nan 8.150 nan 0.000 0.445 243 Q N -1.168 118.574 119.800 -0.096 0.000 2.046 243 Q HA -0.131 4.206 4.340 -0.005 0.000 0.200 243 Q C 2.119 178.142 176.000 0.037 0.000 0.975 243 Q CA 1.296 57.100 55.803 0.003 0.000 0.836 243 Q CB -0.543 28.149 28.738 -0.078 0.000 0.896 243 Q HN 0.565 nan 8.270 nan 0.000 0.428 244 L N 1.718 122.940 121.223 -0.001 0.000 2.127 244 L HA -0.169 4.168 4.340 -0.005 0.000 0.211 244 L C 1.823 178.672 176.870 -0.036 0.000 1.089 244 L CA 1.736 56.578 54.840 0.002 0.000 0.757 244 L CB -0.487 41.663 42.059 0.152 0.000 0.899 244 L HN 0.186 nan 8.230 nan 0.000 0.434 245 E N -0.734 119.471 120.200 0.008 0.000 2.209 245 E HA -0.172 4.175 4.350 -0.005 0.000 0.196 245 E C 1.240 177.806 176.600 -0.056 0.000 0.993 245 E CA 0.944 57.344 56.400 0.000 0.000 0.819 245 E CB 0.025 29.746 29.700 0.035 0.000 0.745 245 E HN 0.488 nan 8.360 nan 0.000 0.477 246 R N 0.104 120.538 120.500 -0.109 0.000 2.546 246 R HA 0.132 4.470 4.340 -0.005 0.000 0.320 246 R C 1.683 177.801 176.300 -0.303 0.000 1.021 246 R CA -0.055 55.885 56.100 -0.267 0.000 1.088 246 R CB 0.469 30.494 30.300 -0.458 0.000 1.278 246 R HN 0.021 nan 8.270 nan 0.000 0.557 247 V N 1.806 121.658 119.914 -0.103 0.000 2.282 247 V HA -0.307 3.810 4.120 -0.005 0.000 0.249 247 V C 1.493 177.602 176.094 0.025 0.000 1.057 247 V CA 2.256 64.548 62.300 -0.014 0.000 1.032 247 V CB -0.057 31.655 31.823 -0.184 0.000 0.645 247 V HN 0.289 nan 8.190 nan 0.000 0.447 248 D N -0.715 119.691 120.400 0.010 0.000 2.117 248 D HA -0.167 4.470 4.640 -0.005 0.000 0.197 248 D C 2.138 178.442 176.300 0.007 0.000 0.987 248 D CA 1.554 55.583 54.000 0.047 0.000 0.829 248 D CB -0.133 40.697 40.800 0.050 0.000 0.961 248 D HN 0.580 nan 8.370 nan 0.000 0.460 249 E N -0.102 120.050 120.200 -0.081 0.000 2.072 249 E HA -0.133 4.214 4.350 -0.005 0.000 0.191 249 E C 1.990 178.560 176.600 -0.049 0.000 0.985 249 E CA 0.924 57.262 56.400 -0.104 0.000 0.801 249 E CB -0.344 29.241 29.700 -0.192 0.000 0.750 249 E HN 0.559 nan 8.360 nan 0.000 0.452 250 H N -0.234 118.863 119.070 0.045 0.000 2.387 250 H HA -0.029 4.524 4.556 -0.004 0.000 0.299 250 H C 1.964 177.345 175.328 0.089 0.000 1.090 250 H CA 0.904 56.992 56.048 0.067 0.000 1.332 250 H CB -0.005 29.804 29.762 0.078 0.000 1.386 250 H HN 0.052 nan 8.280 nan 0.000 0.516 251 L N 0.203 121.547 121.223 0.200 0.000 2.046 251 L HA -0.186 4.151 4.340 -0.005 0.000 0.208 251 L C 2.833 179.775 176.870 0.120 0.000 1.077 251 L CA 0.834 55.784 54.840 0.183 0.000 0.747 251 L CB -0.450 41.719 42.059 0.183 0.000 0.896 251 L HN 0.358 nan 8.230 nan 0.000 0.432 252 A N 0.023 122.886 122.820 0.073 0.000 1.902 252 A HA -0.200 4.117 4.320 -0.005 0.000 0.217 252 A C 2.549 180.118 177.584 -0.024 0.000 1.181 252 A CA 1.790 53.837 52.037 0.017 0.000 0.623 252 A CB -0.765 18.235 19.000 -0.000 0.000 0.818 252 A HN 0.409 nan 8.150 nan 0.000 0.443 253 A N -0.411 122.414 122.820 0.007 0.000 1.865 253 A HA -0.230 4.087 4.320 -0.005 0.000 0.217 253 A C 2.267 179.803 177.584 -0.081 0.000 1.191 253 A CA 1.888 53.906 52.037 -0.031 0.000 0.623 253 A CB -0.580 18.455 19.000 0.058 0.000 0.826 253 A HN 0.527 nan 8.150 nan 0.000 0.444 254 R N -0.522 119.988 120.500 0.018 0.000 2.091 254 R HA -0.176 4.161 4.340 -0.005 0.000 0.238 254 R C 2.199 178.470 176.300 -0.049 0.000 1.136 254 R CA 1.763 57.886 56.100 0.038 0.000 0.959 254 R CB -0.276 30.125 30.300 0.169 0.000 0.856 254 R HN 0.732 nan 8.270 nan 0.000 0.437 255 E N -0.396 119.775 120.200 -0.049 0.000 2.058 255 E HA -0.233 4.114 4.350 -0.005 0.000 0.194 255 E C 2.174 178.610 176.600 -0.274 0.000 0.997 255 E CA 1.025 57.361 56.400 -0.107 0.000 0.801 255 E CB -0.039 29.624 29.700 -0.062 0.000 0.746 255 E HN 0.247 nan 8.360 nan 0.000 0.450 256 R N 0.395 120.672 120.500 -0.372 0.000 2.080 256 R HA -0.148 4.189 4.340 -0.005 0.000 0.236 256 R C 2.424 178.074 176.300 -1.082 0.000 1.137 256 R CA 1.291 56.956 56.100 -0.724 0.000 0.943 256 R CB -0.465 29.361 30.300 -0.790 0.000 0.846 256 R HN 0.095 nan 8.270 nan 0.000 0.431 257 V N 0.489 119.941 119.914 -0.769 0.000 2.332 257 V HA -0.230 3.887 4.120 -0.005 0.000 0.248 257 V C 2.426 178.329 176.094 -0.318 0.000 1.055 257 V CA 1.621 63.629 62.300 -0.488 0.000 1.038 257 V CB -0.335 31.375 31.823 -0.189 0.000 0.651 257 V HN 0.152 nan 8.190 nan 0.000 0.450 258 V N 0.827 120.565 119.914 -0.293 0.000 2.407 258 V HA -0.186 3.931 4.120 -0.005 0.000 0.248 258 V C 2.636 178.569 176.094 -0.269 0.000 1.055 258 V CA 2.099 64.216 62.300 -0.303 0.000 1.049 258 V CB -1.425 30.083 31.823 -0.524 0.000 0.662 258 V HN 0.618 nan 8.190 nan 0.000 0.455 259 G N -0.846 107.766 108.800 -0.314 0.000 2.440 259 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.218 259 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.218 259 G C 1.262 176.103 174.900 -0.098 0.000 1.154 259 G CA 0.912 45.877 45.100 -0.225 0.000 0.767 259 G HN 0.478 nan 8.290 nan 0.000 0.552 260 W N 0.309 121.488 121.300 -0.201 0.000 2.317 260 W HA -0.066 4.590 4.660 -0.005 0.000 0.318 260 W C 2.409 178.753 176.519 -0.292 0.000 1.227 260 W CA 0.781 57.968 57.345 -0.263 0.000 1.269 260 W CB -1.549 27.700 29.460 -0.352 0.000 1.155 260 W HN 0.263 nan 8.180 nan 0.000 0.484 261 Y N 0.513 120.728 120.300 -0.140 0.000 2.165 261 Y HA -0.282 4.265 4.550 -0.005 0.000 0.286 261 Y C 2.565 178.339 175.900 -0.210 0.000 1.155 261 Y CA 2.286 60.172 58.100 -0.356 0.000 1.164 261 Y CB -1.206 36.619 38.460 -1.059 0.000 0.978 261 Y HN 0.067 nan 8.280 nan 0.000 0.513 262 E N 0.303 120.512 120.200 0.015 0.000 2.051 262 E HA -0.253 4.094 4.350 -0.005 0.000 0.192 262 E C 1.906 178.541 176.600 0.057 0.000 0.991 262 E CA 1.952 58.390 56.400 0.064 0.000 0.799 262 E CB -0.306 29.416 29.700 0.037 0.000 0.748 262 E HN 0.546 nan 8.360 nan 0.000 0.449 263 Q N 0.181 120.007 119.800 0.043 0.000 2.084 263 Q HA -0.113 4.224 4.340 -0.005 0.000 0.202 263 Q C 2.063 178.083 176.000 0.033 0.000 0.978 263 Q CA 1.952 57.781 55.803 0.042 0.000 0.844 263 Q CB -0.078 28.693 28.738 0.054 0.000 0.898 263 Q HN 0.279 nan 8.270 nan 0.000 0.426 264 K N 0.368 120.783 120.400 0.025 0.000 2.305 264 K HA 0.046 4.363 4.320 -0.005 0.000 0.199 264 K C 1.952 178.578 176.600 0.044 0.000 1.047 264 K CA 0.259 56.553 56.287 0.012 0.000 0.976 264 K CB 0.046 32.525 32.500 -0.036 0.000 0.765 264 K HN 0.141 nan 8.250 nan 0.000 0.474 265 L N 1.325 122.598 121.223 0.083 0.000 2.089 265 L HA -0.278 4.059 4.340 -0.005 0.000 0.213 265 L C 2.512 179.430 176.870 0.080 0.000 1.079 265 L CA 1.507 56.414 54.840 0.112 0.000 0.758 265 L CB -0.634 41.524 42.059 0.165 0.000 0.891 265 L HN 0.271 nan 8.230 nan 0.000 0.433 266 A N -0.520 122.337 122.820 0.061 0.000 2.032 266 A HA -0.274 4.043 4.320 -0.005 0.000 0.221 266 A C 2.291 179.897 177.584 0.036 0.000 1.165 266 A CA 1.623 53.688 52.037 0.047 0.000 0.645 266 A CB -0.631 18.391 19.000 0.037 0.000 0.807 266 A HN 0.381 nan 8.150 nan 0.000 0.453 267 R N -0.700 119.819 120.500 0.032 0.000 2.249 267 R HA -0.062 4.275 4.340 -0.005 0.000 0.230 267 R C 1.296 177.613 176.300 0.027 0.000 1.121 267 R CA 1.158 57.272 56.100 0.022 0.000 0.997 267 R CB -0.298 30.009 30.300 0.012 0.000 0.867 267 R HN 0.620 nan 8.270 nan 0.000 0.465 268 L N -1.302 119.945 121.223 0.040 0.000 2.513 268 L HA 0.234 4.572 4.340 -0.005 0.000 0.222 268 L C 1.401 178.294 176.870 0.038 0.000 1.096 268 L CA 0.254 55.119 54.840 0.042 0.000 0.857 268 L CB -0.248 41.843 42.059 0.054 0.000 1.026 268 L HN 0.308 nan 8.230 nan 0.000 0.469 269 G N 2.278 111.101 108.800 0.038 0.000 2.564 269 G HA2 -0.417 3.540 3.960 -0.005 0.000 0.273 269 G HA3 -0.417 3.540 3.960 -0.005 0.000 0.273 269 G C 0.511 175.432 174.900 0.035 0.000 1.242 269 G CA 0.416 45.536 45.100 0.033 0.000 0.951 269 G HN 0.521 nan 8.290 nan 0.000 0.564 270 N N 1.026 119.743 118.700 0.029 0.000 2.575 270 N HA 0.003 4.740 4.740 -0.005 0.000 0.192 270 N C 1.741 177.268 175.510 0.027 0.000 1.200 270 N CA 1.213 54.279 53.050 0.027 0.000 0.897 270 N CB -0.248 38.251 38.487 0.021 0.000 0.990 270 N HN 0.732 nan 8.380 nan 0.000 0.449 271 R N -0.198 120.320 120.500 0.030 0.000 2.237 271 R HA 0.034 4.372 4.340 -0.005 0.000 0.219 271 R C 0.524 176.845 176.300 0.035 0.000 1.080 271 R CA 0.896 57.014 56.100 0.030 0.000 0.995 271 R CB 0.026 30.344 30.300 0.030 0.000 0.875 271 R HN 0.344 nan 8.270 nan 0.000 0.462 272 V N -4.259 115.680 119.914 0.042 0.000 3.160 272 V HA 0.538 4.656 4.120 -0.005 0.000 0.310 272 V C -0.658 175.462 176.094 0.044 0.000 1.181 272 V CA -0.952 61.375 62.300 0.046 0.000 1.047 272 V CB 2.395 34.254 31.823 0.060 0.000 1.068 272 V HN -0.227 nan 8.190 nan 0.000 0.441 273 T N 2.398 116.976 114.554 0.039 0.000 2.809 273 T HA 0.461 4.808 4.350 -0.005 0.000 0.284 273 T C -0.331 174.386 174.700 0.030 0.000 0.992 273 T CA -0.671 61.449 62.100 0.032 0.000 0.957 273 T CB 1.104 69.980 68.868 0.014 0.000 0.942 273 T HN 1.110 nan 8.240 nan 0.000 0.439 274 K N 3.467 123.896 120.400 0.048 0.000 2.258 274 K HA 0.328 4.645 4.320 -0.005 0.000 0.264 274 K C -2.492 174.102 176.600 -0.009 0.000 1.007 274 K CA -1.436 54.869 56.287 0.030 0.000 0.941 274 K CB -0.032 32.540 32.500 0.121 0.000 0.966 274 K HN 0.161 nan 8.250 nan 0.000 0.480 275 P HA -0.045 nan 4.420 nan 0.000 0.266 275 P C -0.934 176.445 177.300 0.132 0.000 1.215 275 P CA 0.203 63.313 63.100 0.016 0.000 0.763 275 P CB 0.210 31.889 31.700 -0.036 0.000 0.806 276 H N 3.266 122.363 119.070 0.045 0.000 2.848 276 H HA 0.226 4.780 4.556 -0.005 0.000 0.341 276 H C -0.688 174.727 175.328 0.145 0.000 1.060 276 H CA 0.164 56.251 56.048 0.065 0.000 1.444 276 H CB 0.448 30.208 29.762 -0.003 0.000 1.446 276 H HN 0.040 nan 8.280 nan 0.000 0.583 277 V N 5.327 124.897 119.914 -0.573 0.000 2.350 277 V HA 0.449 4.566 4.120 -0.005 0.000 0.285 277 V C 0.228 176.025 176.094 -0.495 0.000 1.014 277 V CA -0.501 61.639 62.300 -0.268 0.000 0.831 277 V CB 0.831 32.667 31.823 0.022 0.000 1.000 277 V HN 1.100 nan 8.190 nan 0.000 0.433 278 A N 5.446 128.134 122.820 -0.220 0.000 2.498 278 A HA 0.448 4.765 4.320 -0.005 0.000 0.239 278 A C 0.543 178.117 177.584 -0.017 0.000 1.068 278 A CA -0.068 51.943 52.037 -0.043 0.000 0.766 278 A CB 0.088 19.135 19.000 0.079 0.000 1.003 278 A HN 0.899 nan 8.150 nan 0.000 0.497 279 L N 2.700 123.926 121.223 0.004 0.000 2.888 279 L HA 0.081 4.418 4.340 -0.005 0.000 0.237 279 L C 1.432 178.276 176.870 -0.043 0.000 1.288 279 L CA 0.530 55.366 54.840 -0.007 0.000 1.110 279 L CB -0.897 41.165 42.059 0.005 0.000 1.441 279 L HN 0.974 nan 8.230 nan 0.000 0.474 280 T N -3.885 110.634 114.554 -0.059 0.000 3.044 280 T HA 0.450 4.797 4.350 -0.005 0.000 0.250 280 T C 0.884 175.465 174.700 -0.200 0.000 1.081 280 T CA 0.351 62.328 62.100 -0.205 0.000 1.040 280 T CB 0.860 69.564 68.868 -0.273 0.000 0.962 280 T HN 0.438 nan 8.240 nan 0.000 0.506 281 G N 0.709 109.474 108.800 -0.058 0.000 2.336 281 G HA2 0.372 4.329 3.960 -0.005 0.000 0.286 281 G HA3 0.372 4.329 3.960 -0.005 0.000 0.286 281 G C -1.746 173.182 174.900 0.045 0.000 1.269 281 G CA -1.234 43.855 45.100 -0.019 0.000 0.873 281 G HN 0.339 nan 8.290 nan 0.000 0.494 282 R N 0.329 120.868 120.500 0.064 0.000 2.401 282 R HA 0.348 4.685 4.340 -0.005 0.000 0.299 282 R C -0.832 175.566 176.300 0.164 0.000 1.064 282 R CA -0.457 55.713 56.100 0.116 0.000 1.000 282 R CB 0.214 30.579 30.300 0.108 0.000 0.973 282 R HN 0.601 nan 8.270 nan 0.000 0.438 283 H N 5.428 124.547 119.070 0.081 0.000 2.581 283 H HA 0.102 4.655 4.556 -0.005 0.000 0.308 283 H C 0.638 176.044 175.328 0.131 0.000 1.040 283 H CA -0.769 55.287 56.048 0.012 0.000 1.231 283 H CB 1.372 31.061 29.762 -0.122 0.000 1.396 283 H HN 0.473 nan 8.280 nan 0.000 0.467 284 V N 2.811 123.014 119.914 0.482 0.000 3.510 284 V HA 0.106 4.223 4.120 -0.005 0.000 0.270 284 V C 0.507 176.937 176.094 0.559 0.000 1.201 284 V CA 0.046 62.617 62.300 0.452 0.000 1.166 284 V CB -1.661 30.372 31.823 0.349 0.000 0.825 284 V HN 0.645 nan 8.190 nan 0.000 0.484 285 F N -0.016 120.302 119.950 0.614 0.000 2.635 285 F HA -0.217 4.307 4.527 -0.005 0.000 0.228 285 F C 1.049 177.096 175.800 0.411 0.000 1.029 285 F CA 1.022 59.264 58.000 0.403 0.000 0.907 285 F CB -1.689 37.374 39.000 0.106 0.000 0.893 285 F HN 0.625 nan 8.300 nan 0.000 0.845 286 W N 2.302 123.836 121.300 0.390 0.000 2.402 286 W HA 0.111 4.768 4.660 -0.005 0.000 0.286 286 W C 0.607 177.321 176.519 0.325 0.000 1.221 286 W CA 1.090 58.627 57.345 0.320 0.000 1.257 286 W CB 0.200 29.828 29.460 0.281 0.000 1.120 286 W HN 0.166 nan 8.180 nan 0.000 0.551 287 M N -0.248 119.479 119.600 0.212 0.000 2.470 287 M HA 0.109 4.586 4.480 -0.005 0.000 0.285 287 M C -1.963 174.410 176.300 0.122 0.000 1.213 287 M CA -0.982 54.282 55.300 -0.061 0.000 0.901 287 M CB 2.108 34.415 32.600 -0.489 0.000 1.718 287 M HN -0.227 nan 8.290 nan 0.000 0.469 288 Y N 1.628 121.870 120.300 -0.097 0.000 2.454 288 Y HA 0.391 4.938 4.550 -0.005 0.000 0.345 288 Y C -0.554 175.165 175.900 -0.303 0.000 0.970 288 Y CA 0.256 58.265 58.100 -0.153 0.000 1.204 288 Y CB 0.740 38.904 38.460 -0.493 0.000 1.122 288 Y HN 0.496 nan 8.280 nan 0.000 0.514 289 T N 6.745 120.978 114.554 -0.534 0.000 2.770 289 T HA 0.500 4.847 4.350 -0.005 0.000 0.283 289 T C -0.426 174.097 174.700 -0.295 0.000 0.988 289 T CA -0.661 61.139 62.100 -0.500 0.000 0.957 289 T CB 0.450 68.778 68.868 -0.899 0.000 0.930 289 T HN 0.497 nan 8.240 nan 0.000 0.443 290 V N 1.751 121.557 119.914 -0.179 0.000 2.975 290 V HA 0.723 4.840 4.120 -0.005 0.000 0.318 290 V C -0.282 175.836 176.094 0.040 0.000 1.077 290 V CA -1.387 60.878 62.300 -0.059 0.000 1.000 290 V CB 1.576 33.390 31.823 -0.015 0.000 1.066 290 V HN 0.730 nan 8.190 nan 0.000 0.452 291 R N 1.756 122.298 120.500 0.069 0.000 2.393 291 R HA 0.611 4.948 4.340 -0.005 0.000 0.315 291 R C -0.891 175.438 176.300 0.049 0.000 0.952 291 R CA -0.708 55.443 56.100 0.085 0.000 0.842 291 R CB 1.807 32.160 30.300 0.088 0.000 1.163 291 R HN 0.699 nan 8.270 nan 0.000 0.450 292 L N 1.413 122.663 121.223 0.044 0.000 2.464 292 L HA 0.232 4.569 4.340 -0.005 0.000 0.264 292 L C 1.235 178.125 176.870 0.033 0.000 1.199 292 L CA -0.186 54.676 54.840 0.035 0.000 0.818 292 L CB 0.453 42.531 42.059 0.032 0.000 1.102 292 L HN 0.710 nan 8.230 nan 0.000 0.473 293 G N 0.376 109.194 108.800 0.029 0.000 2.403 293 G HA2 0.114 4.071 3.960 -0.005 0.000 0.259 293 G HA3 0.114 4.071 3.960 -0.005 0.000 0.259 293 G C 0.565 175.479 174.900 0.023 0.000 1.244 293 G CA -0.331 44.784 45.100 0.025 0.000 0.849 293 G HN 0.879 nan 8.290 nan 0.000 0.532 294 E N 1.681 121.893 120.200 0.020 0.000 2.110 294 E HA -0.075 4.273 4.350 -0.005 0.000 0.193 294 E C 2.480 179.091 176.600 0.017 0.000 0.988 294 E CA 1.552 57.964 56.400 0.019 0.000 0.804 294 E CB -0.356 29.354 29.700 0.016 0.000 0.745 294 E HN 0.588 nan 8.360 nan 0.000 0.458 295 G N 1.763 110.573 108.800 0.016 0.000 2.672 295 G HA2 -0.283 3.675 3.960 -0.005 0.000 0.218 295 G HA3 -0.283 3.675 3.960 -0.005 0.000 0.218 295 G C 0.546 175.455 174.900 0.015 0.000 1.238 295 G CA 0.805 45.914 45.100 0.014 0.000 0.791 295 G HN 0.301 nan 8.290 nan 0.000 0.606 296 L N 0.888 122.121 121.223 0.017 0.000 3.590 296 L HA -0.192 4.145 4.340 -0.005 0.000 0.446 296 L C 2.038 178.917 176.870 0.015 0.000 1.201 296 L CA 0.996 55.846 54.840 0.017 0.000 0.725 296 L CB 0.114 42.185 42.059 0.019 0.000 0.957 296 L HN 0.515 nan 8.230 nan 0.000 0.798 297 S N 0.369 116.078 115.700 0.014 0.000 2.503 297 S HA -0.006 4.461 4.470 -0.005 0.000 0.215 297 S C 0.789 175.397 174.600 0.013 0.000 1.003 297 S CA 0.357 58.564 58.200 0.013 0.000 0.910 297 S CB 0.443 63.650 63.200 0.011 0.000 0.790 297 S HN 0.763 nan 8.310 nan 0.000 0.514 298 T N 2.120 116.682 114.554 0.015 0.000 2.824 298 T HA 0.495 4.842 4.350 -0.005 0.000 0.277 298 T C -0.026 174.685 174.700 0.018 0.000 0.975 298 T CA 0.126 62.235 62.100 0.015 0.000 0.966 298 T CB 1.224 70.101 68.868 0.015 0.000 1.054 298 T HN 0.517 nan 8.240 nan 0.000 0.533 299 T N 0.980 115.545 114.554 0.018 0.000 2.902 299 T HA 0.363 4.710 4.350 -0.005 0.000 0.283 299 T C 1.294 176.008 174.700 0.023 0.000 1.009 299 T CA -0.837 61.275 62.100 0.021 0.000 1.051 299 T CB 1.289 70.168 68.868 0.019 0.000 0.999 299 T HN 0.561 nan 8.240 nan 0.000 0.474 300 R N 1.357 121.874 120.500 0.027 0.000 2.117 300 R HA -0.126 4.212 4.340 -0.005 0.000 0.243 300 R C 0.900 177.216 176.300 0.027 0.000 1.143 300 R CA 2.105 58.221 56.100 0.027 0.000 0.968 300 R CB -0.815 29.506 30.300 0.034 0.000 0.863 300 R HN 0.765 nan 8.270 nan 0.000 0.444 301 D N 0.047 120.466 120.400 0.032 0.000 2.178 301 D HA -0.136 4.501 4.640 -0.005 0.000 0.202 301 D C 1.841 178.156 176.300 0.026 0.000 0.974 301 D CA 0.839 54.859 54.000 0.034 0.000 0.841 301 D CB -0.101 40.722 40.800 0.038 0.000 0.953 301 D HN 0.184 nan 8.370 nan 0.000 0.478 302 Q N 0.564 120.377 119.800 0.022 0.000 2.046 302 Q HA -0.057 4.280 4.340 -0.005 0.000 0.200 302 Q C 2.046 178.056 176.000 0.018 0.000 0.975 302 Q CA 0.892 56.706 55.803 0.019 0.000 0.836 302 Q CB -0.443 28.305 28.738 0.017 0.000 0.896 302 Q HN 0.087 nan 8.270 nan 0.000 0.428 303 V N 0.531 120.456 119.914 0.018 0.000 2.324 303 V HA -0.282 3.835 4.120 -0.005 0.000 0.250 303 V C 2.256 178.359 176.094 0.016 0.000 1.060 303 V CA 1.900 64.210 62.300 0.017 0.000 1.042 303 V CB -0.536 31.298 31.823 0.018 0.000 0.650 303 V HN 0.366 nan 8.190 nan 0.000 0.450 304 I N -0.832 119.748 120.570 0.016 0.000 2.315 304 I HA -0.234 3.933 4.170 -0.005 0.000 0.248 304 I C 2.503 178.630 176.117 0.017 0.000 1.117 304 I CA 1.600 62.908 61.300 0.014 0.000 1.404 304 I CB -0.218 37.790 38.000 0.014 0.000 1.071 304 I HN 0.214 nan 8.210 nan 0.000 0.419 305 K N 0.289 120.700 120.400 0.018 0.000 2.062 305 K HA -0.149 4.168 4.320 -0.005 0.000 0.205 305 K C 1.691 178.300 176.600 0.016 0.000 1.051 305 K CA 1.290 57.587 56.287 0.018 0.000 0.941 305 K CB -0.042 32.469 32.500 0.018 0.000 0.719 305 K HN 0.244 nan 8.250 nan 0.000 0.440 306 D N 1.030 121.439 120.400 0.015 0.000 2.081 306 D HA -0.174 4.463 4.640 -0.005 0.000 0.194 306 D C 1.979 178.287 176.300 0.013 0.000 0.986 306 D CA 1.092 55.100 54.000 0.013 0.000 0.837 306 D CB -0.456 40.352 40.800 0.013 0.000 0.985 306 D HN 0.064 nan 8.370 nan 0.000 0.448 307 L N 0.804 122.036 121.223 0.015 0.000 2.054 307 L HA -0.281 4.056 4.340 -0.005 0.000 0.220 307 L C 2.268 179.147 176.870 0.015 0.000 1.081 307 L CA 1.673 56.523 54.840 0.016 0.000 0.780 307 L CB -0.607 41.463 42.059 0.019 0.000 0.893 307 L HN 0.057 nan 8.230 nan 0.000 0.438 308 D N -0.184 120.225 120.400 0.016 0.000 2.182 308 D HA -0.183 4.454 4.640 -0.005 0.000 0.201 308 D C 2.064 178.372 176.300 0.013 0.000 0.986 308 D CA 1.336 55.346 54.000 0.016 0.000 0.847 308 D CB 0.129 40.939 40.800 0.017 0.000 0.942 308 D HN 0.320 nan 8.370 nan 0.000 0.467 309 A N -0.263 122.565 122.820 0.012 0.000 1.933 309 A HA -0.082 4.235 4.320 -0.005 0.000 0.218 309 A C 1.633 179.221 177.584 0.008 0.000 1.175 309 A CA 1.039 53.082 52.037 0.010 0.000 0.628 309 A CB -0.428 18.578 19.000 0.009 0.000 0.814 309 A HN 0.309 nan 8.150 nan 0.000 0.444 310 L N -0.614 120.613 121.223 0.008 0.000 2.688 310 L HA 0.372 4.709 4.340 -0.005 0.000 0.234 310 L C 1.475 178.347 176.870 0.005 0.000 1.192 310 L CA 0.421 55.264 54.840 0.004 0.000 0.984 310 L CB -1.145 40.916 42.059 0.003 0.000 1.232 310 L HN 0.495 nan 8.230 nan 0.000 0.465 311 G N 0.055 108.860 108.800 0.008 0.000 2.179 311 G HA2 -0.250 3.708 3.960 -0.005 0.000 0.257 311 G HA3 -0.250 3.708 3.960 -0.005 0.000 0.257 311 G C 0.258 175.168 174.900 0.015 0.000 1.010 311 G CA 0.116 45.223 45.100 0.010 0.000 0.736 311 G HN 0.257 nan 8.290 nan 0.000 0.513 312 I N 0.987 121.567 120.570 0.018 0.000 2.355 312 I HA 0.353 4.520 4.170 -0.005 0.000 0.288 312 I C 0.468 176.601 176.117 0.027 0.000 0.999 312 I CA -0.931 60.384 61.300 0.025 0.000 1.163 312 I CB 1.294 39.308 38.000 0.024 0.000 1.316 312 I HN 0.480 nan 8.210 nan 0.000 0.454 313 E N 6.090 126.310 120.200 0.033 0.000 2.266 313 E HA 0.603 4.950 4.350 -0.005 0.000 0.277 313 E C -0.750 175.863 176.600 0.021 0.000 1.018 313 E CA -0.381 56.035 56.400 0.027 0.000 0.840 313 E CB 1.468 31.185 29.700 0.029 0.000 1.082 313 E HN 0.671 nan 8.360 nan 0.000 0.395 314 S N 2.823 118.526 115.700 0.004 0.000 2.625 314 S HA 0.723 5.190 4.470 -0.005 0.000 0.271 314 S C -0.962 173.615 174.600 -0.038 0.000 1.161 314 S CA -1.222 56.965 58.200 -0.021 0.000 0.820 314 S CB 1.377 64.568 63.200 -0.014 0.000 1.137 314 S HN 0.820 nan 8.310 nan 0.000 0.470 315 R N -0.706 119.746 120.500 -0.081 0.000 2.808 315 R HA 0.825 5.163 4.340 -0.005 0.000 0.272 315 R C -3.294 172.930 176.300 -0.126 0.000 0.995 315 R CA -1.990 54.055 56.100 -0.091 0.000 0.917 315 R CB 1.263 31.504 30.300 -0.099 0.000 1.217 315 R HN 0.462 nan 8.270 nan 0.000 0.471 316 P HA 0.062 nan 4.420 nan 0.000 0.277 316 P C -0.148 177.029 177.300 -0.206 0.000 1.240 316 P CA -0.489 62.551 63.100 -0.099 0.000 0.798 316 P CB 1.019 32.714 31.700 -0.008 0.000 0.979 317 V N 3.578 123.381 119.914 -0.186 0.000 2.788 317 V HA -0.120 3.997 4.120 -0.005 0.000 0.307 317 V C 0.839 176.822 176.094 -0.185 0.000 1.069 317 V CA 0.537 62.693 62.300 -0.241 0.000 1.173 317 V CB -1.137 30.617 31.823 -0.114 0.000 0.925 317 V HN 0.343 nan 8.190 nan 0.000 0.492 318 F N 4.375 124.347 119.950 0.035 0.000 2.628 318 F HA -0.025 4.499 4.527 -0.004 0.000 0.362 318 F C 1.071 176.862 175.800 -0.016 0.000 1.106 318 F CA 0.427 58.411 58.000 -0.028 0.000 1.333 318 F CB -0.337 38.691 39.000 0.047 0.000 0.996 318 F HN 0.496 nan 8.300 nan 0.000 0.608 319 H N 2.321 121.548 119.070 0.262 0.000 2.610 319 H HA 0.218 4.771 4.556 -0.006 0.000 0.336 319 H C -2.094 173.304 175.328 0.116 0.000 1.087 319 H CA -2.467 53.661 56.048 0.133 0.000 1.405 319 H CB 0.218 30.025 29.762 0.074 0.000 1.460 319 H HN 0.188 nan 8.280 nan 0.000 0.538 320 P HA -0.056 nan 4.420 nan 0.000 0.265 320 P C 1.329 178.680 177.300 0.086 0.000 1.193 320 P CA -0.001 63.188 63.100 0.147 0.000 0.765 320 P CB 0.691 32.449 31.700 0.096 0.000 0.823 321 M N 2.689 122.359 119.600 0.116 0.000 2.089 321 M HA -0.213 4.264 4.480 -0.005 0.000 0.257 321 M C 1.885 178.276 176.300 0.151 0.000 1.071 321 M CA 2.065 57.439 55.300 0.123 0.000 1.096 321 M CB -1.696 30.916 32.600 0.020 0.000 1.330 321 M HN 0.593 nan 8.290 nan 0.000 0.403 322 H N 0.622 119.725 119.070 0.055 0.000 2.567 322 H HA 0.015 4.568 4.556 -0.005 0.000 0.276 322 H C 1.574 176.928 175.328 0.044 0.000 1.016 322 H CA 1.187 57.261 56.048 0.044 0.000 1.186 322 H CB -1.020 28.741 29.762 -0.000 0.000 1.351 322 H HN 0.630 nan 8.280 nan 0.000 0.605 323 I N -2.865 117.477 120.570 -0.378 0.000 3.968 323 I HA 0.262 4.429 4.170 -0.005 0.000 0.328 323 I C 0.525 176.574 176.117 -0.112 0.000 1.290 323 I CA -0.276 60.853 61.300 -0.284 0.000 1.163 323 I CB 0.187 37.986 38.000 -0.336 0.000 1.024 323 I HN -0.093 nan 8.210 nan 0.000 0.413 324 M N 1.021 120.597 119.600 -0.039 0.000 2.528 324 M HA 0.427 4.904 4.480 -0.005 0.000 0.318 324 M C -1.639 174.655 176.300 -0.011 0.000 1.195 324 M CA -1.693 53.599 55.300 -0.012 0.000 1.000 324 M CB 0.775 33.393 32.600 0.030 0.000 1.615 324 M HN -0.300 nan 8.290 nan 0.000 0.469 325 P HA -0.106 nan 4.420 nan 0.000 0.216 325 P C -1.558 175.689 177.300 -0.089 0.000 1.153 325 P CA 1.546 64.618 63.100 -0.046 0.000 0.858 325 P CB -1.160 30.510 31.700 -0.050 0.000 0.789 326 P HA -0.098 nan 4.420 nan 0.000 0.221 326 P C 0.427 177.392 177.300 -0.558 0.000 1.150 326 P CA 1.386 64.214 63.100 -0.453 0.000 0.800 326 P CB -0.246 31.063 31.700 -0.652 0.000 0.787 327 Y N -2.590 117.778 120.300 0.113 0.000 2.675 327 Y HA 0.505 5.053 4.550 -0.004 0.000 0.248 327 Y C 1.983 177.877 175.900 -0.011 0.000 1.161 327 Y CA -0.586 57.529 58.100 0.025 0.000 1.203 327 Y CB -0.758 37.669 38.460 -0.054 0.000 1.262 327 Y HN -0.157 nan 8.280 nan 0.000 0.544 328 A N 0.461 123.379 122.820 0.162 0.000 1.978 328 A HA -0.239 4.079 4.320 -0.005 0.000 0.220 328 A C 2.013 179.672 177.584 0.125 0.000 1.170 328 A CA 2.196 54.306 52.037 0.121 0.000 0.636 328 A CB -0.901 18.148 19.000 0.081 0.000 0.810 328 A HN 0.668 nan 8.150 nan 0.000 0.448 329 H N -0.881 118.223 119.070 0.057 0.000 2.545 329 H HA 0.109 4.662 4.556 -0.004 0.000 0.282 329 H C 1.245 176.611 175.328 0.063 0.000 1.020 329 H CA 1.120 57.196 56.048 0.047 0.000 1.243 329 H CB -0.480 29.296 29.762 0.024 0.000 1.377 329 H HN 0.467 nan 8.280 nan 0.000 0.581 330 L N 0.834 121.840 121.223 -0.362 0.000 2.667 330 L HA 0.381 4.718 4.340 -0.005 0.000 0.232 330 L C 1.095 177.903 176.870 -0.102 0.000 1.138 330 L CA -0.162 54.518 54.840 -0.267 0.000 0.921 330 L CB 0.082 41.950 42.059 -0.317 0.000 1.180 330 L HN 0.173 nan 8.230 nan 0.000 0.487 331 A N 0.687 123.504 122.820 -0.005 0.000 2.483 331 A HA 0.406 4.723 4.320 -0.005 0.000 0.238 331 A C 0.620 178.165 177.584 -0.065 0.000 1.070 331 A CA 0.507 52.547 52.037 0.005 0.000 0.770 331 A CB 0.153 19.254 19.000 0.168 0.000 1.008 331 A HN 0.343 nan 8.150 nan 0.000 0.497 332 T N -1.936 112.533 114.554 -0.141 0.000 2.716 332 T HA 0.545 4.892 4.350 -0.005 0.000 0.286 332 T C -0.041 174.608 174.700 -0.085 0.000 1.052 332 T CA 0.124 62.165 62.100 -0.098 0.000 1.024 332 T CB 1.249 70.051 68.868 -0.109 0.000 1.349 332 T HN 0.540 nan 8.240 nan 0.000 0.525 333 D N -1.224 119.142 120.400 -0.057 0.000 2.339 333 D HA 0.181 4.818 4.640 -0.005 0.000 0.217 333 D C 0.161 176.436 176.300 -0.042 0.000 1.050 333 D CA -0.069 53.910 54.000 -0.035 0.000 0.856 333 D CB 0.005 40.794 40.800 -0.018 0.000 0.922 333 D HN 0.474 nan 8.370 nan 0.000 0.518 334 D N 0.273 120.630 120.400 -0.070 0.000 3.068 334 D HA 0.248 4.885 4.640 -0.005 0.000 0.327 334 D C -0.303 175.943 176.300 -0.090 0.000 1.361 334 D CA -0.269 53.693 54.000 -0.064 0.000 0.877 334 D CB -0.099 40.666 40.800 -0.058 0.000 1.088 334 D HN 0.139 nan 8.370 nan 0.000 0.489 335 L N 0.692 121.855 121.223 -0.101 0.000 3.313 335 L HA 0.251 4.588 4.340 -0.005 0.000 0.320 335 L C 1.744 178.617 176.870 0.006 0.000 1.304 335 L CA -0.261 54.512 54.840 -0.111 0.000 0.920 335 L CB 0.689 42.527 42.059 -0.369 0.000 1.357 335 L HN -0.139 nan 8.230 nan 0.000 0.602 336 K N 0.263 120.673 120.400 0.017 0.000 2.155 336 K HA -0.008 4.310 4.320 -0.005 0.000 0.203 336 K C 1.761 178.397 176.600 0.060 0.000 1.052 336 K CA 1.045 57.361 56.287 0.048 0.000 0.948 336 K CB 0.313 32.830 32.500 0.028 0.000 0.728 336 K HN 0.226 nan 8.250 nan 0.000 0.448 337 I N 1.697 122.295 120.570 0.047 0.000 2.163 337 I HA -0.190 3.977 4.170 -0.005 0.000 0.240 337 I C 2.600 178.778 176.117 0.102 0.000 1.081 337 I CA 1.074 62.408 61.300 0.058 0.000 1.353 337 I CB -1.697 36.326 38.000 0.039 0.000 1.054 337 I HN 0.046 nan 8.210 nan 0.000 0.407 338 A N 0.635 123.525 122.820 0.116 0.000 1.884 338 A HA -0.280 4.037 4.320 -0.005 0.000 0.219 338 A C 2.273 179.970 177.584 0.188 0.000 1.197 338 A CA 2.243 54.382 52.037 0.170 0.000 0.637 338 A CB -0.908 18.199 19.000 0.178 0.000 0.827 338 A HN 0.543 nan 8.150 nan 0.000 0.450 339 E N -0.509 119.803 120.200 0.186 0.000 2.058 339 E HA -0.127 4.220 4.350 -0.005 0.000 0.194 339 E C 2.359 179.029 176.600 0.117 0.000 0.997 339 E CA 1.047 57.538 56.400 0.152 0.000 0.801 339 E CB -0.349 29.439 29.700 0.148 0.000 0.746 339 E HN 0.644 nan 8.360 nan 0.000 0.450 340 A N 0.706 123.589 122.820 0.105 0.000 1.908 340 A HA -0.221 4.096 4.320 -0.005 0.000 0.218 340 A C 2.406 180.058 177.584 0.113 0.000 1.181 340 A CA 1.365 53.455 52.037 0.089 0.000 0.627 340 A CB -0.885 18.155 19.000 0.067 0.000 0.818 340 A HN 0.377 nan 8.150 nan 0.000 0.445 341 C N -1.272 118.120 119.300 0.154 0.000 2.466 341 C HA 0.087 4.545 4.460 -0.005 0.000 0.278 341 C C 3.022 178.130 174.990 0.197 0.000 1.288 341 C CA 0.486 59.639 59.018 0.226 0.000 1.722 341 C CB -1.524 26.412 27.740 0.327 0.000 2.017 341 C HN 0.707 nan 8.230 nan 0.000 0.488 342 G N 0.053 108.962 108.800 0.181 0.000 2.442 342 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.219 342 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.219 342 G C 1.696 176.679 174.900 0.139 0.000 1.141 342 G CA 1.315 46.519 45.100 0.172 0.000 0.763 342 G HN 0.399 nan 8.290 nan 0.000 0.554 343 V N 2.115 122.095 119.914 0.110 0.000 2.307 343 V HA -0.099 4.018 4.120 -0.005 0.000 0.245 343 V C 2.405 178.544 176.094 0.074 0.000 1.045 343 V CA 2.379 64.728 62.300 0.081 0.000 1.024 343 V CB -0.193 31.668 31.823 0.063 0.000 0.651 343 V HN 0.683 nan 8.190 nan 0.000 0.449 344 D N -0.582 119.866 120.400 0.080 0.000 2.369 344 D HA 0.149 4.786 4.640 -0.005 0.000 0.211 344 D C 0.942 177.284 176.300 0.070 0.000 1.077 344 D CA 0.399 54.440 54.000 0.068 0.000 0.842 344 D CB -0.237 40.602 40.800 0.064 0.000 0.947 344 D HN 0.315 nan 8.370 nan 0.000 0.509 345 G N 0.450 109.300 108.800 0.083 0.000 2.415 345 G HA2 0.477 4.434 3.960 -0.005 0.000 0.269 345 G HA3 0.477 4.434 3.960 -0.005 0.000 0.269 345 G C -1.066 173.813 174.900 -0.035 0.000 1.209 345 G CA -0.491 44.639 45.100 0.051 0.000 0.835 345 G HN 0.234 nan 8.290 nan 0.000 0.534 346 L N 1.720 122.893 121.223 -0.084 0.000 2.439 346 L HA 0.434 4.771 4.340 -0.005 0.000 0.270 346 L C -0.957 175.786 176.870 -0.212 0.000 0.972 346 L CA -0.934 53.836 54.840 -0.117 0.000 0.836 346 L CB 1.830 43.857 42.059 -0.053 0.000 1.255 346 L HN 0.393 nan 8.230 nan 0.000 0.404 347 N N 5.633 124.172 118.700 -0.267 0.000 2.444 347 N HA 0.443 5.180 4.740 -0.005 0.000 0.271 347 N C -0.879 174.513 175.510 -0.196 0.000 1.069 347 N CA -0.171 52.676 53.050 -0.338 0.000 0.965 347 N CB 1.763 39.999 38.487 -0.418 0.000 1.092 347 N HN 0.575 nan 8.380 nan 0.000 0.476 348 L N 2.911 124.038 121.223 -0.159 0.000 2.344 348 L HA 0.439 4.776 4.340 -0.005 0.000 0.272 348 L C -2.026 174.846 176.870 0.004 0.000 1.035 348 L CA -2.089 52.718 54.840 -0.054 0.000 0.807 348 L CB 1.411 43.426 42.059 -0.072 0.000 1.237 348 L HN 0.181 nan 8.230 nan 0.000 0.442 349 P HA -0.023 nan 4.420 nan 0.000 0.260 349 P C -1.149 176.243 177.300 0.153 0.000 1.172 349 P CA 0.505 63.678 63.100 0.122 0.000 0.760 349 P CB 0.292 32.070 31.700 0.130 0.000 0.773 350 T N 2.840 117.465 114.554 0.118 0.000 3.355 350 T HA 0.484 4.831 4.350 -0.005 0.000 0.324 350 T C -0.964 173.837 174.700 0.168 0.000 0.932 350 T CA -0.738 61.433 62.100 0.119 0.000 1.032 350 T CB 0.360 69.298 68.868 0.116 0.000 1.027 350 T HN 0.629 nan 8.240 nan 0.000 0.456 351 H N -0.514 118.609 119.070 0.089 0.000 3.112 351 H HA 0.670 5.224 4.556 -0.004 0.000 0.347 351 H C 0.557 175.934 175.328 0.082 0.000 1.188 351 H CA -0.775 55.324 56.048 0.084 0.000 1.240 351 H CB 0.507 30.305 29.762 0.060 0.000 1.920 351 H HN 0.397 nan 8.280 nan 0.000 0.535 352 A N 2.248 125.182 122.820 0.190 0.000 2.285 352 A HA 0.021 4.338 4.320 -0.005 0.000 0.214 352 A C 1.862 179.531 177.584 0.141 0.000 1.188 352 A CA 1.554 53.672 52.037 0.136 0.000 0.707 352 A CB -1.112 17.994 19.000 0.178 0.000 0.771 352 A HN 0.972 nan 8.150 nan 0.000 0.488 353 G N -1.287 107.644 108.800 0.218 0.000 3.044 353 G HA2 0.389 4.346 3.960 -0.005 0.000 0.223 353 G HA3 0.389 4.346 3.960 -0.005 0.000 0.223 353 G C 0.425 175.348 174.900 0.040 0.000 1.123 353 G CA -0.370 44.848 45.100 0.197 0.000 0.765 353 G HN 0.380 nan 8.290 nan 0.000 0.546 354 L N 2.120 123.210 121.223 -0.222 0.000 2.426 354 L HA 0.341 4.678 4.340 -0.005 0.000 0.271 354 L C 1.163 178.095 176.870 0.104 0.000 1.169 354 L CA -0.358 54.386 54.840 -0.160 0.000 0.836 354 L CB 1.084 42.974 42.059 -0.281 0.000 1.112 354 L HN 0.113 nan 8.230 nan 0.000 0.465 355 T N -1.951 112.611 114.554 0.013 0.000 2.934 355 T HA 0.155 4.503 4.350 -0.005 0.000 0.283 355 T C 0.853 175.200 174.700 -0.587 0.000 1.005 355 T CA -0.623 61.408 62.100 -0.115 0.000 1.041 355 T CB 1.564 70.341 68.868 -0.151 0.000 1.042 355 T HN 0.772 nan 8.240 nan 0.000 0.505 356 E N 1.385 120.736 120.200 -1.414 0.000 2.118 356 E HA -0.150 4.197 4.350 -0.005 0.000 0.195 356 E C 2.168 178.261 176.600 -0.844 0.000 0.992 356 E CA 1.352 56.605 56.400 -1.912 0.000 0.804 356 E CB -0.651 27.939 29.700 -1.849 0.000 0.741 356 E HN 0.818 nan 8.360 nan 0.000 0.458 357 A N 1.194 123.679 122.820 -0.557 0.000 1.933 357 A HA -0.228 4.089 4.320 -0.005 0.000 0.218 357 A C 1.870 179.292 177.584 -0.269 0.000 1.175 357 A CA 1.824 53.660 52.037 -0.334 0.000 0.628 357 A CB -0.545 18.315 19.000 -0.233 0.000 0.814 357 A HN 0.331 nan 8.150 nan 0.000 0.444 358 D N 0.156 120.399 120.400 -0.260 0.000 2.097 358 D HA -0.136 4.502 4.640 -0.005 0.000 0.195 358 D C 1.968 178.140 176.300 -0.214 0.000 0.989 358 D CA 1.226 55.117 54.000 -0.182 0.000 0.827 358 D CB -0.285 40.431 40.800 -0.141 0.000 0.966 358 D HN 0.341 nan 8.370 nan 0.000 0.456 359 I N 1.664 122.046 120.570 -0.314 0.000 2.179 359 I HA -0.216 3.951 4.170 -0.005 0.000 0.242 359 I C 1.911 177.856 176.117 -0.287 0.000 1.088 359 I CA 1.155 62.217 61.300 -0.398 0.000 1.357 359 I CB -1.217 36.476 38.000 -0.511 0.000 1.051 359 I HN -0.047 nan 8.210 nan 0.000 0.409 360 D N 0.789 121.015 120.400 -0.290 0.000 2.160 360 D HA -0.229 4.408 4.640 -0.005 0.000 0.189 360 D C 2.334 178.552 176.300 -0.138 0.000 1.003 360 D CA 1.269 55.145 54.000 -0.206 0.000 0.846 360 D CB -0.313 40.358 40.800 -0.214 0.000 0.949 360 D HN 0.222 nan 8.370 nan 0.000 0.446 361 R N 0.430 120.851 120.500 -0.131 0.000 2.097 361 R HA -0.151 4.187 4.340 -0.005 0.000 0.236 361 R C 2.443 178.711 176.300 -0.054 0.000 1.135 361 R CA 1.162 57.213 56.100 -0.082 0.000 0.934 361 R CB -0.863 29.392 30.300 -0.076 0.000 0.846 361 R HN 0.128 nan 8.270 nan 0.000 0.431 362 V N 1.472 121.354 119.914 -0.054 0.000 2.250 362 V HA -0.309 3.809 4.120 -0.005 0.000 0.250 362 V C 2.388 178.496 176.094 0.024 0.000 1.060 362 V CA 2.207 64.510 62.300 0.004 0.000 1.030 362 V CB -0.511 31.338 31.823 0.043 0.000 0.643 362 V HN 0.287 nan 8.190 nan 0.000 0.445 363 I N 0.444 121.012 120.570 -0.004 0.000 2.264 363 I HA -0.230 3.937 4.170 -0.005 0.000 0.248 363 I C 2.560 178.680 176.117 0.004 0.000 1.111 363 I CA 1.557 62.867 61.300 0.016 0.000 1.382 363 I CB -0.750 37.243 38.000 -0.012 0.000 1.060 363 I HN 0.254 nan 8.210 nan 0.000 0.418 364 A N 0.817 123.627 122.820 -0.018 0.000 1.841 364 A HA -0.213 4.105 4.320 -0.005 0.000 0.216 364 A C 2.592 180.174 177.584 -0.004 0.000 1.199 364 A CA 2.236 54.263 52.037 -0.017 0.000 0.621 364 A CB -1.346 17.635 19.000 -0.031 0.000 0.835 364 A HN 0.399 nan 8.150 nan 0.000 0.445 365 A N -0.519 122.300 122.820 -0.002 0.000 1.927 365 A HA -0.183 4.134 4.320 -0.005 0.000 0.220 365 A C 2.240 179.833 177.584 0.015 0.000 1.185 365 A CA 1.851 53.892 52.037 0.006 0.000 0.639 365 A CB -0.750 18.256 19.000 0.009 0.000 0.820 365 A HN 0.514 nan 8.150 nan 0.000 0.451 366 L N -0.426 120.812 121.223 0.024 0.000 2.017 366 L HA -0.198 4.139 4.340 -0.005 0.000 0.208 366 L C 2.625 179.511 176.870 0.026 0.000 1.073 366 L CA 1.949 56.809 54.840 0.033 0.000 0.745 366 L CB -0.673 41.418 42.059 0.053 0.000 0.894 366 L HN 0.653 nan 8.230 nan 0.000 0.432 367 D N -0.330 120.083 120.400 0.021 0.000 2.149 367 D HA -0.278 4.359 4.640 -0.005 0.000 0.198 367 D C 1.976 178.284 176.300 0.013 0.000 0.990 367 D CA 1.442 55.452 54.000 0.017 0.000 0.839 367 D CB 0.072 40.878 40.800 0.009 0.000 0.948 367 D HN 0.408 nan 8.370 nan 0.000 0.460 368 Q N 0.047 119.852 119.800 0.010 0.000 2.046 368 Q HA -0.130 4.208 4.340 -0.005 0.000 0.200 368 Q C 2.443 178.449 176.000 0.010 0.000 0.975 368 Q CA 1.905 57.713 55.803 0.007 0.000 0.836 368 Q CB 0.171 28.911 28.738 0.004 0.000 0.896 368 Q HN 0.384 nan 8.270 nan 0.000 0.428 369 V N -1.909 118.012 119.914 0.013 0.000 3.541 369 V HA 0.148 4.265 4.120 -0.005 0.000 0.267 369 V C 0.963 177.067 176.094 0.017 0.000 1.213 369 V CA 0.271 62.580 62.300 0.014 0.000 1.149 369 V CB -0.193 31.640 31.823 0.015 0.000 0.822 369 V HN 0.094 nan 8.190 nan 0.000 0.462 370 L N 3.555 124.790 121.223 0.019 0.000 2.375 370 L HA 0.541 4.878 4.340 -0.005 0.000 0.276 370 L C -0.110 176.770 176.870 0.017 0.000 1.162 370 L CA -0.118 54.735 54.840 0.020 0.000 0.991 370 L CB 0.598 42.672 42.059 0.025 0.000 1.315 370 L HN 0.409 nan 8.230 nan 0.000 0.431 371 V N 0.000 119.923 119.914 0.016 0.000 2.409 371 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 371 V CA 0.000 62.308 62.300 0.014 0.000 1.235 371 V CB 0.000 31.830 31.823 0.011 0.000 1.184 371 V HN 0.000 nan 8.190 nan 0.000 0.556