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 3dr7_1_D DATA FIRST_RESID 5 DATA SEQUENCE PRISVAAPRL DGNERDYVLE CMDTTWISSV GRFIVEFEKA FADYCGVKHA DATA SEQUENCE IACNNGTTAL HLALVAMGIG PGDEVIVPSL TYIASANSVT YCGATPVLVD DATA SEQUENCE NDPRTFNLDA AKLEALITPR TKAIMPVHLY GQICDMDPIL EVARRHNLLV DATA SEQUENCE IEDAAEAVGA TYRGKKSGSL GDCATFSFFG NXIITTGEGG MITTNDDDLA DATA SEQUENCE AKMRLLRGQG MDPNRRYWFP IVGFNYRMTN IQAAIGLAQL ERVDEHLAAR DATA SEQUENCE ERVVGWYEQK LARLGNRVTK PHVALTGRHV FWMYTVRLGE GLSTTRDQVI DATA SEQUENCE KDLDALGIES RPVFHPMHIM PPYAHLATDD LKIAEACGVD GLNLPTHAGL DATA SEQUENCE TEADIDRVIA ALDQVLV 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.299 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 5 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 6 R N 2.287 122.790 120.500 0.005 0.000 2.566 6 R HA 0.053 4.383 4.340 -0.018 0.000 0.273 6 R C -0.937 175.380 176.300 0.027 0.000 0.981 6 R CA 0.669 56.776 56.100 0.012 0.000 1.091 6 R CB 0.122 30.429 30.300 0.012 0.000 0.924 6 R HN 0.469 nan 8.270 nan 0.000 0.411 7 I N 3.404 123.992 120.570 0.031 0.000 2.306 7 I HA 0.061 4.221 4.170 -0.018 0.000 0.288 7 I C 0.387 176.551 176.117 0.079 0.000 1.036 7 I CA -0.328 61.008 61.300 0.059 0.000 1.221 7 I CB 1.392 39.410 38.000 0.029 0.000 1.385 7 I HN 0.589 nan 8.210 nan 0.000 0.472 8 S N 3.688 119.457 115.700 0.116 0.000 2.610 8 S HA 0.183 4.642 4.470 -0.018 0.000 0.273 8 S C 1.046 175.724 174.600 0.129 0.000 1.274 8 S CA -0.500 57.742 58.200 0.071 0.000 1.023 8 S CB 1.995 65.188 63.200 -0.011 0.000 0.962 8 S HN 0.483 nan 8.310 nan 0.000 0.523 9 V N 2.663 122.614 119.914 0.063 0.000 2.407 9 V HA 0.114 4.223 4.120 -0.018 0.000 0.248 9 V C 0.729 176.885 176.094 0.103 0.000 1.055 9 V CA 2.136 64.471 62.300 0.058 0.000 1.049 9 V CB -0.177 31.628 31.823 -0.029 0.000 0.662 9 V HN 0.881 nan 8.190 nan 0.000 0.455 10 A N -1.725 121.087 122.820 -0.014 0.000 2.587 10 A HA 0.915 5.224 4.320 -0.018 0.000 0.293 10 A C -0.883 176.489 177.584 -0.352 0.000 1.087 10 A CA 0.010 51.992 52.037 -0.091 0.000 0.692 10 A CB 1.935 20.953 19.000 0.029 0.000 1.291 10 A HN 1.189 nan 8.150 nan 0.000 0.407 11 A N 1.553 124.107 122.820 -0.443 0.000 2.547 11 A HA 0.752 5.061 4.320 -0.018 0.000 0.298 11 A C -3.235 174.233 177.584 -0.193 0.000 1.062 11 A CA -0.901 50.901 52.037 -0.393 0.000 0.748 11 A CB 0.802 19.411 19.000 -0.651 0.000 1.288 11 A HN 0.681 nan 8.150 nan 0.000 0.396 12 P HA 0.449 nan 4.420 nan 0.000 0.274 12 P C -0.795 176.470 177.300 -0.059 0.000 1.256 12 P CA -0.265 62.782 63.100 -0.088 0.000 0.795 12 P CB 0.775 32.416 31.700 -0.097 0.000 1.038 13 R N 1.246 121.711 120.500 -0.059 0.000 2.472 13 R HA 0.353 4.683 4.340 -0.018 0.000 0.294 13 R C -0.427 175.902 176.300 0.047 0.000 1.243 13 R CA -0.432 55.685 56.100 0.029 0.000 1.023 13 R CB 0.300 30.673 30.300 0.122 0.000 1.157 13 R HN 0.434 nan 8.270 nan 0.000 0.530 14 L N 4.070 125.300 121.223 0.012 0.000 2.719 14 L HA 0.201 4.531 4.340 -0.018 0.000 0.236 14 L C 0.382 177.252 176.870 -0.000 0.000 1.285 14 L CA -0.206 54.629 54.840 -0.009 0.000 1.222 14 L CB 0.008 42.039 42.059 -0.046 0.000 1.493 14 L HN 0.470 nan 8.230 nan 0.000 0.415 15 D N -0.414 120.013 120.400 0.045 0.000 2.722 15 D HA 0.238 4.868 4.640 -0.018 0.000 0.239 15 D C 0.582 176.866 176.300 -0.028 0.000 1.249 15 D CA -0.198 53.812 54.000 0.015 0.000 0.830 15 D CB 0.849 41.678 40.800 0.049 0.000 1.025 15 D HN 0.335 nan 8.370 nan 0.000 0.486 16 G N -0.021 108.740 108.800 -0.065 0.000 3.214 16 G HA2 0.087 4.037 3.960 -0.018 0.000 0.188 16 G HA3 0.087 4.037 3.960 -0.018 0.000 0.188 16 G C 0.431 175.199 174.900 -0.220 0.000 1.126 16 G CA -0.631 44.394 45.100 -0.125 0.000 0.796 16 G HN 0.063 nan 8.290 nan 0.000 0.631 17 N N 0.582 119.050 118.700 -0.387 0.000 2.515 17 N HA 0.029 4.759 4.740 -0.018 0.000 0.191 17 N C 1.490 176.556 175.510 -0.740 0.000 1.182 17 N CA 0.374 52.981 53.050 -0.738 0.000 0.879 17 N CB 0.533 38.156 38.487 -1.439 0.000 0.984 17 N HN 0.475 nan 8.380 nan 0.000 0.453 18 E N 1.229 121.195 120.200 -0.390 0.000 2.033 18 E HA -0.185 4.154 4.350 -0.018 0.000 0.199 18 E C 1.969 178.459 176.600 -0.184 0.000 1.011 18 E CA 1.201 57.451 56.400 -0.251 0.000 0.815 18 E CB -0.127 29.476 29.700 -0.162 0.000 0.755 18 E HN 0.254 nan 8.360 nan 0.000 0.451 19 R N 0.432 120.845 120.500 -0.145 0.000 2.083 19 R HA -0.181 4.148 4.340 -0.018 0.000 0.237 19 R C 1.718 177.982 176.300 -0.059 0.000 1.137 19 R CA 1.835 57.883 56.100 -0.087 0.000 0.951 19 R CB -0.111 30.147 30.300 -0.069 0.000 0.851 19 R HN 0.182 nan 8.270 nan 0.000 0.434 20 D N -0.768 119.578 120.400 -0.090 0.000 2.097 20 D HA -0.176 4.453 4.640 -0.018 0.000 0.195 20 D C 1.795 178.181 176.300 0.144 0.000 0.989 20 D CA 1.199 55.200 54.000 0.001 0.000 0.827 20 D CB -0.249 40.532 40.800 -0.031 0.000 0.966 20 D HN 0.256 nan 8.370 nan 0.000 0.456 21 Y N 0.938 121.200 120.300 -0.064 0.000 2.242 21 Y HA -0.101 4.438 4.550 -0.019 0.000 0.291 21 Y C 2.611 178.367 175.900 -0.241 0.000 1.137 21 Y CA -0.153 57.850 58.100 -0.162 0.000 1.181 21 Y CB -1.073 37.127 38.460 -0.433 0.000 0.989 21 Y HN -0.156 nan 8.280 nan 0.000 0.527 22 V N 0.068 119.959 119.914 -0.037 0.000 2.295 22 V HA -0.301 3.809 4.120 -0.018 0.000 0.246 22 V C 2.547 178.653 176.094 0.019 0.000 1.049 22 V CA 1.517 63.785 62.300 -0.053 0.000 1.024 22 V CB -0.912 30.873 31.823 -0.063 0.000 0.648 22 V HN 0.336 nan 8.190 nan 0.000 0.447 23 L N -0.191 121.055 121.223 0.038 0.000 2.079 23 L HA -0.247 4.082 4.340 -0.018 0.000 0.210 23 L C 2.659 179.587 176.870 0.097 0.000 1.081 23 L CA 2.041 56.915 54.840 0.056 0.000 0.752 23 L CB -0.493 41.595 42.059 0.049 0.000 0.896 23 L HN 0.489 nan 8.230 nan 0.000 0.433 24 E N -0.548 119.744 120.200 0.153 0.000 2.110 24 E HA -0.235 4.104 4.350 -0.018 0.000 0.193 24 E C 2.326 179.065 176.600 0.233 0.000 0.988 24 E CA 1.537 58.064 56.400 0.213 0.000 0.804 24 E CB 0.055 29.949 29.700 0.322 0.000 0.745 24 E HN 0.564 nan 8.360 nan 0.000 0.458 25 C N 0.668 120.103 119.300 0.225 0.000 2.432 25 C HA -0.125 4.324 4.460 -0.018 0.000 0.277 25 C C 2.667 177.744 174.990 0.146 0.000 1.249 25 C CA 0.492 59.651 59.018 0.234 0.000 1.725 25 C CB -0.686 27.145 27.740 0.152 0.000 2.028 25 C HN 0.537 nan 8.230 nan 0.000 0.477 26 M N 0.744 120.397 119.600 0.088 0.000 2.086 26 M HA -0.100 4.369 4.480 -0.018 0.000 0.261 26 M C 1.743 178.062 176.300 0.032 0.000 1.067 26 M CA 1.719 57.044 55.300 0.043 0.000 1.116 26 M CB -1.654 30.964 32.600 0.030 0.000 1.348 26 M HN 0.332 nan 8.290 nan 0.000 0.407 27 D N 0.238 120.671 120.400 0.056 0.000 2.117 27 D HA -0.113 4.516 4.640 -0.018 0.000 0.197 27 D C 2.007 178.332 176.300 0.043 0.000 0.987 27 D CA 2.144 56.172 54.000 0.047 0.000 0.829 27 D CB -0.362 40.477 40.800 0.065 0.000 0.961 27 D HN 0.477 nan 8.370 nan 0.000 0.460 28 T N -2.575 112.033 114.554 0.090 0.000 3.085 28 T HA -0.059 4.280 4.350 -0.018 0.000 0.263 28 T C 1.319 175.972 174.700 -0.079 0.000 1.127 28 T CA 1.710 63.879 62.100 0.116 0.000 1.103 28 T CB -0.295 68.769 68.868 0.326 0.000 0.921 28 T HN 0.234 nan 8.240 nan 0.000 0.510 29 T N -3.225 111.263 114.554 -0.110 0.000 5.975 29 T HA -0.194 4.145 4.350 -0.018 0.000 0.273 29 T C -0.257 174.195 174.700 -0.412 0.000 2.189 29 T CA 0.754 62.690 62.100 -0.273 0.000 3.660 29 T CB -2.864 65.781 68.868 -0.371 0.000 1.044 29 T HN 0.706 nan 8.240 nan 0.000 1.166 30 W N 2.113 123.450 121.300 0.061 0.000 2.365 30 W HA 0.630 5.280 4.660 -0.018 0.000 0.371 30 W C 1.676 178.241 176.519 0.077 0.000 1.006 30 W CA -0.704 56.681 57.345 0.068 0.000 1.528 30 W CB 0.086 29.590 29.460 0.074 0.000 1.497 30 W HN 0.557 nan 8.180 nan 0.000 0.367 31 I N -0.245 120.441 120.570 0.193 0.000 4.057 31 I HA 0.194 4.354 4.170 -0.018 0.000 0.334 31 I C 1.257 177.467 176.117 0.156 0.000 1.308 31 I CA -0.178 61.211 61.300 0.148 0.000 1.125 31 I CB -0.224 37.817 38.000 0.068 0.000 1.034 31 I HN 0.118 nan 8.210 nan 0.000 0.401 32 S N 1.375 117.198 115.700 0.204 0.000 2.566 32 S HA 0.251 4.710 4.470 -0.018 0.000 0.277 32 S C 1.212 175.926 174.600 0.190 0.000 1.150 32 S CA 0.156 58.464 58.200 0.181 0.000 1.032 32 S CB 0.609 63.920 63.200 0.185 0.000 1.157 32 S HN 0.379 nan 8.310 nan 0.000 0.507 33 S N -0.662 115.139 115.700 0.168 0.000 2.720 33 S HA 0.242 4.701 4.470 -0.018 0.000 0.222 33 S C 0.161 174.846 174.600 0.142 0.000 0.958 33 S CA -0.516 57.776 58.200 0.152 0.000 0.943 33 S CB -0.928 62.356 63.200 0.140 0.000 0.779 33 S HN 0.508 nan 8.310 nan 0.000 0.526 34 V N 1.235 121.256 119.914 0.178 0.000 2.547 34 V HA 0.858 4.967 4.120 -0.018 0.000 0.299 34 V C 0.578 176.717 176.094 0.075 0.000 1.040 34 V CA 0.259 62.625 62.300 0.110 0.000 0.913 34 V CB 0.891 32.840 31.823 0.209 0.000 0.992 34 V HN 0.672 nan 8.190 nan 0.000 0.449 35 G N 3.604 112.325 108.800 -0.131 0.000 2.321 35 G HA2 0.070 4.020 3.960 -0.018 0.000 0.339 35 G HA3 0.070 4.020 3.960 -0.018 0.000 0.339 35 G C 0.135 174.954 174.900 -0.136 0.000 1.518 35 G CA -0.118 44.877 45.100 -0.176 0.000 0.994 35 G HN 0.790 nan 8.290 nan 0.000 0.668 36 R N -0.163 120.202 120.500 -0.227 0.000 2.120 36 R HA -0.018 4.312 4.340 -0.018 0.000 0.234 36 R C 1.719 177.886 176.300 -0.222 0.000 1.123 36 R CA 2.167 58.104 56.100 -0.271 0.000 0.975 36 R CB -0.430 29.636 30.300 -0.390 0.000 0.866 36 R HN 0.460 nan 8.270 nan 0.000 0.446 37 F N 1.395 121.309 119.950 -0.061 0.000 2.269 37 F HA -0.071 4.444 4.527 -0.020 0.000 0.301 37 F C 2.230 178.062 175.800 0.054 0.000 1.082 37 F CA 1.023 58.996 58.000 -0.045 0.000 1.360 37 F CB -0.279 38.678 39.000 -0.072 0.000 1.041 37 F HN -0.055 nan 8.300 nan 0.000 0.512 38 I N -0.205 120.500 120.570 0.226 0.000 2.142 38 I HA -0.280 3.879 4.170 -0.018 0.000 0.240 38 I C 2.379 178.603 176.117 0.178 0.000 1.078 38 I CA 1.599 63.030 61.300 0.218 0.000 1.343 38 I CB -0.731 37.362 38.000 0.155 0.000 1.046 38 I HN 0.047 nan 8.210 nan 0.000 0.405 39 V N -2.052 117.920 119.914 0.097 0.000 2.548 39 V HA -0.148 3.961 4.120 -0.018 0.000 0.249 39 V C 2.092 178.235 176.094 0.082 0.000 1.055 39 V CA 1.363 63.704 62.300 0.069 0.000 1.065 39 V CB -0.936 30.900 31.823 0.021 0.000 0.681 39 V HN 0.399 nan 8.190 nan 0.000 0.462 40 E N -0.058 120.190 120.200 0.081 0.000 2.051 40 E HA -0.149 4.190 4.350 -0.018 0.000 0.192 40 E C 1.982 178.709 176.600 0.212 0.000 0.991 40 E CA 1.589 58.044 56.400 0.091 0.000 0.799 40 E CB -0.255 29.459 29.700 0.023 0.000 0.748 40 E HN 0.639 nan 8.360 nan 0.000 0.449 41 F N 2.292 122.286 119.950 0.073 0.000 2.134 41 F HA -0.134 4.388 4.527 -0.008 0.000 0.299 41 F C 1.961 177.827 175.800 0.110 0.000 1.097 41 F CA 1.471 59.515 58.000 0.074 0.000 1.264 41 F CB -0.318 38.704 39.000 0.037 0.000 1.001 41 F HN -0.054 nan 8.300 nan 0.000 0.479 42 E N 0.238 120.462 120.200 0.041 0.000 2.058 42 E HA -0.272 4.068 4.350 -0.018 0.000 0.194 42 E C 2.325 178.963 176.600 0.062 0.000 0.997 42 E CA 1.601 57.984 56.400 -0.027 0.000 0.801 42 E CB -0.287 29.435 29.700 0.037 0.000 0.746 42 E HN 0.347 nan 8.360 nan 0.000 0.450 43 K N 0.748 121.197 120.400 0.082 0.000 2.026 43 K HA -0.144 4.165 4.320 -0.018 0.000 0.208 43 K C 2.083 178.734 176.600 0.085 0.000 1.048 43 K CA 1.428 57.758 56.287 0.073 0.000 0.929 43 K CB -0.156 32.377 32.500 0.055 0.000 0.713 43 K HN 0.086 nan 8.250 nan 0.000 0.439 44 A N 0.517 123.410 122.820 0.121 0.000 1.969 44 A HA -0.095 4.214 4.320 -0.018 0.000 0.218 44 A C 1.959 179.627 177.584 0.139 0.000 1.169 44 A CA 0.946 53.063 52.037 0.134 0.000 0.635 44 A CB -0.689 18.417 19.000 0.177 0.000 0.810 44 A HN 0.486 nan 8.150 nan 0.000 0.445 45 F N 0.764 120.696 119.950 -0.030 0.000 2.146 45 F HA 0.000 4.511 4.527 -0.027 0.000 0.298 45 F C 2.545 178.348 175.800 0.005 0.000 1.096 45 F CA 0.881 58.837 58.000 -0.074 0.000 1.275 45 F CB -0.355 38.446 39.000 -0.332 0.000 1.008 45 F HN 0.255 nan 8.300 nan 0.000 0.480 46 A N 0.006 122.887 122.820 0.101 0.000 1.865 46 A HA -0.219 4.091 4.320 -0.018 0.000 0.217 46 A C 2.067 179.636 177.584 -0.025 0.000 1.191 46 A CA 2.068 54.130 52.037 0.042 0.000 0.623 46 A CB -1.118 17.913 19.000 0.052 0.000 0.826 46 A HN 0.380 nan 8.150 nan 0.000 0.444 47 D N -1.611 118.792 120.400 0.005 0.000 2.116 47 D HA -0.196 4.433 4.640 -0.018 0.000 0.193 47 D C 1.707 178.001 176.300 -0.011 0.000 0.998 47 D CA 1.794 55.796 54.000 0.003 0.000 0.836 47 D CB -0.521 40.302 40.800 0.040 0.000 0.951 47 D HN 0.579 nan 8.370 nan 0.000 0.449 48 Y N 0.684 120.889 120.300 -0.159 0.000 2.274 48 Y HA -0.213 4.324 4.550 -0.022 0.000 0.290 48 Y C 2.211 177.963 175.900 -0.247 0.000 1.145 48 Y CA 0.983 58.956 58.100 -0.211 0.000 1.203 48 Y CB -0.227 38.059 38.460 -0.289 0.000 0.984 48 Y HN 0.017 nan 8.280 nan 0.000 0.533 49 C N -0.243 118.858 119.300 -0.331 0.000 2.594 49 C HA 0.359 4.808 4.460 -0.018 0.000 0.265 49 C C 1.799 176.683 174.990 -0.176 0.000 1.351 49 C CA 0.825 59.653 59.018 -0.317 0.000 1.744 49 C CB -1.019 26.583 27.740 -0.229 0.000 1.890 49 C HN 0.870 nan 8.230 nan 0.000 0.551 50 G N 1.155 109.872 108.800 -0.138 0.000 2.160 50 G HA2 -0.153 3.796 3.960 -0.018 0.000 0.244 50 G HA3 -0.153 3.796 3.960 -0.018 0.000 0.244 50 G C 0.003 174.874 174.900 -0.048 0.000 1.022 50 G CA 0.573 45.622 45.100 -0.084 0.000 0.741 50 G HN 0.980 nan 8.290 nan 0.000 0.508 51 V N -4.210 115.682 119.914 -0.037 0.000 3.103 51 V HA 0.824 4.934 4.120 -0.018 0.000 0.318 51 V C 1.227 177.282 176.094 -0.065 0.000 1.114 51 V CA -0.293 61.996 62.300 -0.018 0.000 1.020 51 V CB 1.565 33.414 31.823 0.043 0.000 1.085 51 V HN 0.063 nan 8.190 nan 0.000 0.446 52 K N -0.762 119.558 120.400 -0.133 0.000 2.243 52 K HA 0.247 4.556 4.320 -0.018 0.000 0.201 52 K C 0.034 176.294 176.600 -0.566 0.000 1.051 52 K CA 0.775 56.840 56.287 -0.370 0.000 0.970 52 K CB -0.048 32.129 32.500 -0.539 0.000 0.755 52 K HN 0.752 nan 8.250 nan 0.000 0.465 53 H N -1.136 117.968 119.070 0.057 0.000 2.806 53 H HA 0.535 5.079 4.556 -0.020 0.000 0.367 53 H C -1.326 174.057 175.328 0.093 0.000 1.136 53 H CA -1.058 55.029 56.048 0.065 0.000 1.178 53 H CB 2.098 31.894 29.762 0.057 0.000 1.718 53 H HN 0.004 nan 8.280 nan 0.000 0.540 54 A N 2.964 125.913 122.820 0.216 0.000 2.381 54 A HA 0.593 4.902 4.320 -0.018 0.000 0.299 54 A C -1.057 176.594 177.584 0.112 0.000 1.049 54 A CA -0.598 51.544 52.037 0.175 0.000 0.715 54 A CB 0.612 19.723 19.000 0.185 0.000 1.222 54 A HN 0.421 nan 8.150 nan 0.000 0.428 55 I N 2.411 123.035 120.570 0.090 0.000 2.405 55 I HA 0.485 4.644 4.170 -0.018 0.000 0.280 55 I C 0.745 176.889 176.117 0.045 0.000 1.027 55 I CA -0.138 61.204 61.300 0.070 0.000 1.161 55 I CB 1.495 39.540 38.000 0.075 0.000 1.300 55 I HN 0.696 nan 8.210 nan 0.000 0.463 56 A N 5.077 127.922 122.820 0.041 0.000 2.477 56 A HA 0.560 4.869 4.320 -0.018 0.000 0.246 56 A C -0.073 177.573 177.584 0.103 0.000 1.078 56 A CA -0.007 52.070 52.037 0.066 0.000 0.770 56 A CB 0.073 19.143 19.000 0.115 0.000 1.011 56 A HN 0.782 nan 8.150 nan 0.000 0.494 57 C N 0.597 119.959 119.300 0.103 0.000 3.044 57 C HA 0.393 4.842 4.460 -0.018 0.000 0.315 57 C C 1.900 176.949 174.990 0.100 0.000 1.320 57 C CA -0.310 58.760 59.018 0.086 0.000 1.582 57 C CB 1.706 29.445 27.740 -0.002 0.000 2.039 57 C HN 1.064 nan 8.230 nan 0.000 0.466 58 N N 0.836 119.585 118.700 0.081 0.000 2.396 58 N HA -0.097 4.632 4.740 -0.018 0.000 0.180 58 N C 0.024 175.568 175.510 0.057 0.000 1.028 58 N CA 0.921 54.025 53.050 0.090 0.000 0.893 58 N CB -0.106 38.449 38.487 0.114 0.000 0.967 58 N HN 0.876 nan 8.380 nan 0.000 0.440 59 N N -2.794 115.892 118.700 -0.023 0.000 3.020 59 N HA 0.245 4.974 4.740 -0.018 0.000 0.248 59 N C 0.329 175.767 175.510 -0.120 0.000 1.480 59 N CA -0.556 52.472 53.050 -0.036 0.000 0.874 59 N CB 0.734 39.213 38.487 -0.014 0.000 1.433 59 N HN -0.119 nan 8.380 nan 0.000 0.530 60 G N -1.324 107.392 108.800 -0.141 0.000 2.511 60 G HA2 -0.076 3.873 3.960 -0.018 0.000 0.217 60 G HA3 -0.076 3.873 3.960 -0.018 0.000 0.217 60 G C 0.637 175.440 174.900 -0.162 0.000 1.133 60 G CA 1.168 46.154 45.100 -0.190 0.000 0.792 60 G HN 0.580 nan 8.290 nan 0.000 0.539 61 T N 1.097 115.574 114.554 -0.127 0.000 2.809 61 T HA -0.114 4.225 4.350 -0.018 0.000 0.260 61 T C 2.871 177.503 174.700 -0.113 0.000 1.039 61 T CA 1.975 64.029 62.100 -0.076 0.000 1.141 61 T CB -0.535 68.327 68.868 -0.010 0.000 0.869 61 T HN 0.514 nan 8.240 nan 0.000 0.437 62 T N 0.949 115.340 114.554 -0.272 0.000 2.915 62 T HA 0.112 4.452 4.350 -0.018 0.000 0.269 62 T C 2.217 176.644 174.700 -0.454 0.000 1.071 62 T CA 0.994 62.705 62.100 -0.648 0.000 1.132 62 T CB -0.473 67.587 68.868 -1.348 0.000 0.878 62 T HN 0.300 nan 8.240 nan 0.000 0.479 63 A N 1.658 124.325 122.820 -0.256 0.000 1.873 63 A HA 0.185 4.494 4.320 -0.018 0.000 0.215 63 A C 2.417 179.937 177.584 -0.107 0.000 1.186 63 A CA 1.199 53.147 52.037 -0.149 0.000 0.616 63 A CB -0.928 17.994 19.000 -0.130 0.000 0.823 63 A HN 0.513 nan 8.150 nan 0.000 0.442 64 L N -1.434 119.724 121.223 -0.108 0.000 2.017 64 L HA -0.237 4.092 4.340 -0.018 0.000 0.208 64 L C 2.688 179.560 176.870 0.002 0.000 1.073 64 L CA 1.887 56.680 54.840 -0.077 0.000 0.745 64 L CB -0.668 41.328 42.059 -0.105 0.000 0.894 64 L HN 0.673 nan 8.230 nan 0.000 0.432 65 H N -0.271 118.753 119.070 -0.078 0.000 2.290 65 H HA -0.249 4.297 4.556 -0.016 0.000 0.298 65 H C 2.295 177.630 175.328 0.011 0.000 1.087 65 H CA 1.920 57.968 56.048 0.001 0.000 1.291 65 H CB 0.120 29.915 29.762 0.055 0.000 1.369 65 H HN 0.173 nan 8.280 nan 0.000 0.492 66 L N 1.364 122.515 121.223 -0.121 0.000 2.043 66 L HA -0.164 4.165 4.340 -0.018 0.000 0.212 66 L C 2.649 179.526 176.870 0.012 0.000 1.075 66 L CA 2.041 56.861 54.840 -0.034 0.000 0.752 66 L CB -1.145 40.979 42.059 0.109 0.000 0.891 66 L HN 0.414 nan 8.230 nan 0.000 0.432 67 A N -0.802 122.018 122.820 0.000 0.000 1.873 67 A HA -0.149 4.160 4.320 -0.018 0.000 0.215 67 A C 2.278 179.869 177.584 0.011 0.000 1.186 67 A CA 1.827 53.868 52.037 0.007 0.000 0.616 67 A CB -0.822 18.169 19.000 -0.014 0.000 0.823 67 A HN 0.484 nan 8.150 nan 0.000 0.442 68 L N -0.485 120.745 121.223 0.012 0.000 2.046 68 L HA -0.176 4.153 4.340 -0.018 0.000 0.208 68 L C 2.531 179.430 176.870 0.048 0.000 1.077 68 L CA 1.214 56.070 54.840 0.028 0.000 0.747 68 L CB -0.538 41.551 42.059 0.051 0.000 0.896 68 L HN 0.258 nan 8.230 nan 0.000 0.432 69 V N -0.137 119.807 119.914 0.051 0.000 2.427 69 V HA -0.238 3.872 4.120 -0.018 0.000 0.248 69 V C 2.722 178.857 176.094 0.067 0.000 1.051 69 V CA 1.623 63.972 62.300 0.081 0.000 1.048 69 V CB -0.806 31.088 31.823 0.118 0.000 0.666 69 V HN 0.469 nan 8.190 nan 0.000 0.456 70 A N -0.563 122.292 122.820 0.058 0.000 1.940 70 A HA -0.218 4.092 4.320 -0.018 0.000 0.219 70 A C 2.175 179.777 177.584 0.030 0.000 1.176 70 A CA 2.036 54.100 52.037 0.044 0.000 0.631 70 A CB -0.503 18.521 19.000 0.041 0.000 0.814 70 A HN 0.504 nan 8.150 nan 0.000 0.446 71 M N -1.363 118.253 119.600 0.027 0.000 2.619 71 M HA 0.098 4.567 4.480 -0.018 0.000 0.251 71 M C 1.301 177.614 176.300 0.021 0.000 1.106 71 M CA 0.859 56.171 55.300 0.019 0.000 1.086 71 M CB 0.030 32.637 32.600 0.011 0.000 1.465 71 M HN 0.674 nan 8.290 nan 0.000 0.506 72 G N 1.226 110.045 108.800 0.030 0.000 2.132 72 G HA2 -0.184 3.765 3.960 -0.018 0.000 0.228 72 G HA3 -0.184 3.765 3.960 -0.018 0.000 0.228 72 G C -0.041 174.880 174.900 0.035 0.000 1.000 72 G CA -0.549 44.569 45.100 0.032 0.000 0.693 72 G HN 0.332 nan 8.290 nan 0.000 0.515 73 I N 1.148 121.742 120.570 0.040 0.000 2.496 73 I HA 0.586 4.745 4.170 -0.018 0.000 0.285 73 I C 1.131 177.284 176.117 0.060 0.000 1.080 73 I CA 0.950 62.273 61.300 0.039 0.000 1.404 73 I CB 0.496 38.518 38.000 0.036 0.000 1.403 73 I HN 0.388 nan 8.210 nan 0.000 0.539 74 G N 7.185 116.015 108.800 0.050 0.000 2.634 74 G HA2 0.525 4.474 3.960 -0.018 0.000 0.309 74 G HA3 0.525 4.474 3.960 -0.018 0.000 0.309 74 G C -3.204 171.725 174.900 0.048 0.000 1.299 74 G CA -0.809 44.329 45.100 0.063 0.000 0.798 74 G HN 0.265 nan 8.290 nan 0.000 0.490 75 P HA 0.275 nan 4.420 nan 0.000 0.264 75 P C 0.984 178.301 177.300 0.028 0.000 1.183 75 P CA 2.033 65.156 63.100 0.038 0.000 0.763 75 P CB 0.913 32.635 31.700 0.037 0.000 0.807 76 G N 1.826 110.640 108.800 0.024 0.000 2.241 76 G HA2 -0.189 3.760 3.960 -0.018 0.000 0.244 76 G HA3 -0.189 3.760 3.960 -0.018 0.000 0.244 76 G C -0.040 174.867 174.900 0.012 0.000 0.998 76 G CA -0.201 44.909 45.100 0.017 0.000 0.621 76 G HN 0.512 nan 8.290 nan 0.000 0.519 77 D N 1.337 121.744 120.400 0.013 0.000 2.264 77 D HA 0.567 5.196 4.640 -0.018 0.000 0.249 77 D C 0.418 176.715 176.300 -0.005 0.000 1.070 77 D CA 0.096 54.099 54.000 0.005 0.000 0.912 77 D CB 1.043 41.848 40.800 0.009 0.000 1.193 77 D HN 0.513 nan 8.370 nan 0.000 0.427 78 E N 0.086 120.276 120.200 -0.017 0.000 2.195 78 E HA 0.545 4.884 4.350 -0.018 0.000 0.271 78 E C -1.010 175.562 176.600 -0.048 0.000 0.923 78 E CA -0.910 55.470 56.400 -0.033 0.000 0.790 78 E CB 2.264 31.942 29.700 -0.038 0.000 1.155 78 E HN 0.033 nan 8.360 nan 0.000 0.402 79 V N 4.148 124.022 119.914 -0.068 0.000 2.525 79 V HA 0.319 4.428 4.120 -0.018 0.000 0.299 79 V C -0.271 175.757 176.094 -0.110 0.000 1.034 79 V CA -0.689 61.561 62.300 -0.084 0.000 0.863 79 V CB 1.398 33.166 31.823 -0.090 0.000 0.999 79 V HN 0.616 nan 8.190 nan 0.000 0.423 80 I N 5.221 125.726 120.570 -0.108 0.000 2.471 80 I HA 0.389 4.548 4.170 -0.018 0.000 0.286 80 I C -0.391 175.643 176.117 -0.139 0.000 1.079 80 I CA 0.042 61.270 61.300 -0.120 0.000 1.398 80 I CB 1.034 38.968 38.000 -0.110 0.000 1.403 80 I HN 0.295 nan 8.210 nan 0.000 0.530 81 V N 7.470 127.289 119.914 -0.157 0.000 2.841 81 V HA 0.386 4.495 4.120 -0.018 0.000 0.310 81 V C -2.451 173.546 176.094 -0.162 0.000 1.090 81 V CA -1.916 60.277 62.300 -0.179 0.000 0.930 81 V CB 2.105 33.791 31.823 -0.229 0.000 1.014 81 V HN 0.529 nan 8.190 nan 0.000 0.425 82 P HA 0.168 nan 4.420 nan 0.000 0.271 82 P C 0.750 177.988 177.300 -0.104 0.000 1.216 82 P CA 0.197 63.234 63.100 -0.104 0.000 0.776 82 P CB 0.960 32.611 31.700 -0.082 0.000 0.881 83 S N 2.323 117.991 115.700 -0.054 0.000 2.383 83 S HA -0.085 4.374 4.470 -0.018 0.000 0.227 83 S C 0.844 175.468 174.600 0.040 0.000 1.026 83 S CA 0.584 58.788 58.200 0.007 0.000 0.981 83 S CB -0.557 62.721 63.200 0.130 0.000 0.818 83 S HN 0.323 nan 8.310 nan 0.000 0.472 84 L N 2.316 123.578 121.223 0.066 0.000 2.312 84 L HA 0.503 4.832 4.340 -0.018 0.000 0.287 84 L C -0.005 176.891 176.870 0.043 0.000 1.091 84 L CA 0.647 55.559 54.840 0.120 0.000 0.846 84 L CB 0.335 42.510 42.059 0.192 0.000 1.219 84 L HN 0.202 nan 8.230 nan 0.000 0.439 85 T N 2.668 117.176 114.554 -0.076 0.000 2.663 85 T HA 0.183 4.522 4.350 -0.018 0.000 0.305 85 T C -1.567 172.657 174.700 -0.793 0.000 1.660 85 T CA -0.589 61.300 62.100 -0.352 0.000 0.976 85 T CB 0.072 68.766 68.868 -0.290 0.000 1.705 85 T HN 0.189 nan 8.240 nan 0.000 0.494 86 Y N 2.521 122.100 120.300 -1.203 0.000 2.442 86 Y HA 0.388 4.923 4.550 -0.025 0.000 0.330 86 Y C 1.729 177.345 175.900 -0.472 0.000 1.129 86 Y CA -0.182 57.291 58.100 -1.044 0.000 1.365 86 Y CB 0.241 38.186 38.460 -0.859 0.000 1.233 86 Y HN 0.703 nan 8.280 nan 0.000 0.529 87 I N 4.765 124.668 120.570 -1.111 0.000 2.182 87 I HA -0.461 3.698 4.170 -0.018 0.000 0.248 87 I C 2.164 177.967 176.117 -0.523 0.000 1.073 87 I CA 2.149 63.041 61.300 -0.681 0.000 1.335 87 I CB -0.293 37.427 38.000 -0.467 0.000 1.031 87 I HN 0.928 nan 8.210 nan 0.000 0.420 88 A N -0.548 121.926 122.820 -0.577 0.000 1.997 88 A HA -0.287 4.022 4.320 -0.018 0.000 0.221 88 A C 2.335 179.755 177.584 -0.273 0.000 1.172 88 A CA 2.411 54.293 52.037 -0.259 0.000 0.645 88 A CB -0.899 18.098 19.000 -0.005 0.000 0.813 88 A HN 0.561 nan 8.150 nan 0.000 0.454 89 S N -0.504 115.024 115.700 -0.287 0.000 2.382 89 S HA -0.015 4.444 4.470 -0.018 0.000 0.228 89 S C 2.167 176.578 174.600 -0.314 0.000 1.027 89 S CA 1.263 59.295 58.200 -0.281 0.000 0.991 89 S CB -0.324 62.703 63.200 -0.288 0.000 0.823 89 S HN 0.844 nan 8.310 nan 0.000 0.469 90 A N 1.950 124.547 122.820 -0.372 0.000 1.943 90 A HA 0.066 4.375 4.320 -0.018 0.000 0.213 90 A C 1.879 179.235 177.584 -0.381 0.000 1.181 90 A CA 0.678 52.439 52.037 -0.461 0.000 0.653 90 A CB -0.432 18.101 19.000 -0.778 0.000 0.833 90 A HN 0.369 nan 8.150 nan 0.000 0.451 91 N N 1.131 119.621 118.700 -0.350 0.000 2.120 91 N HA -0.156 4.573 4.740 -0.018 0.000 0.188 91 N C 2.061 176.930 175.510 -1.069 0.000 1.024 91 N CA 1.873 54.603 53.050 -0.534 0.000 0.852 91 N CB -0.484 37.701 38.487 -0.504 0.000 1.003 91 N HN 0.609 nan 8.380 nan 0.000 0.424 92 S N -0.051 115.168 115.700 -0.801 0.000 2.387 92 S HA -0.111 4.348 4.470 -0.018 0.000 0.230 92 S C 2.116 176.542 174.600 -0.291 0.000 1.035 92 S CA 1.278 59.142 58.200 -0.559 0.000 1.014 92 S CB -0.777 62.298 63.200 -0.208 0.000 0.836 92 S HN 0.067 nan 8.310 nan 0.000 0.466 93 V N 1.980 121.738 119.914 -0.260 0.000 2.379 93 V HA -0.127 3.982 4.120 -0.018 0.000 0.245 93 V C 2.891 178.938 176.094 -0.079 0.000 1.044 93 V CA 2.156 64.378 62.300 -0.130 0.000 1.036 93 V CB -1.532 30.200 31.823 -0.152 0.000 0.664 93 V HN 0.571 nan 8.190 nan 0.000 0.453 94 T N -0.509 113.966 114.554 -0.131 0.000 2.720 94 T HA -0.214 4.126 4.350 -0.018 0.000 0.268 94 T C 1.814 176.550 174.700 0.059 0.000 1.037 94 T CA 1.883 63.973 62.100 -0.017 0.000 1.144 94 T CB -0.380 68.499 68.868 0.019 0.000 0.864 94 T HN 0.433 nan 8.240 nan 0.000 0.444 95 Y N 0.797 121.058 120.300 -0.065 0.000 2.165 95 Y HA -0.112 4.422 4.550 -0.028 0.000 0.286 95 Y C 2.902 178.801 175.900 -0.003 0.000 1.155 95 Y CA -0.638 57.367 58.100 -0.158 0.000 1.164 95 Y CB -1.538 36.571 38.460 -0.584 0.000 0.978 95 Y HN 0.282 nan 8.280 nan 0.000 0.513 96 C N -0.839 118.608 119.300 0.246 0.000 2.419 96 C HA 0.114 4.563 4.460 -0.018 0.000 0.283 96 C C 2.325 177.405 174.990 0.150 0.000 1.373 96 C CA 1.263 60.422 59.018 0.235 0.000 1.781 96 C CB -1.283 26.558 27.740 0.169 0.000 1.886 96 C HN 0.880 nan 8.230 nan 0.000 0.520 97 G N -0.526 108.343 108.800 0.115 0.000 2.175 97 G HA2 -0.023 3.926 3.960 -0.018 0.000 0.244 97 G HA3 -0.023 3.926 3.960 -0.018 0.000 0.244 97 G C 0.113 175.050 174.900 0.062 0.000 0.982 97 G CA 0.284 45.434 45.100 0.083 0.000 0.641 97 G HN 0.918 nan 8.290 nan 0.000 0.527 98 A N -0.451 122.402 122.820 0.054 0.000 2.246 98 A HA 0.828 5.137 4.320 -0.018 0.000 0.291 98 A C 0.456 178.052 177.584 0.021 0.000 1.103 98 A CA 0.745 52.800 52.037 0.030 0.000 0.844 98 A CB 0.733 19.744 19.000 0.019 0.000 1.136 98 A HN 0.726 nan 8.150 nan 0.000 0.500 99 T N 2.570 117.127 114.554 0.005 0.000 2.770 99 T HA 0.548 4.887 4.350 -0.018 0.000 0.283 99 T C -2.740 171.929 174.700 -0.053 0.000 0.988 99 T CA -0.824 61.278 62.100 0.003 0.000 0.957 99 T CB 1.273 70.150 68.868 0.015 0.000 0.930 99 T HN 0.384 nan 8.240 nan 0.000 0.443 100 P HA 0.335 nan 4.420 nan 0.000 0.280 100 P C -0.976 176.230 177.300 -0.156 0.000 1.244 100 P CA -0.471 62.520 63.100 -0.182 0.000 0.784 100 P CB 0.671 32.161 31.700 -0.350 0.000 0.913 101 V N 5.197 125.023 119.914 -0.146 0.000 2.326 101 V HA 0.229 4.338 4.120 -0.018 0.000 0.281 101 V C 0.280 176.287 176.094 -0.145 0.000 1.015 101 V CA -0.532 61.691 62.300 -0.127 0.000 0.823 101 V CB 0.727 32.491 31.823 -0.098 0.000 1.009 101 V HN 0.410 nan 8.190 nan 0.000 0.436 102 L N 4.991 126.120 121.223 -0.157 0.000 2.380 102 L HA 0.531 4.860 4.340 -0.018 0.000 0.273 102 L C -0.034 176.754 176.870 -0.136 0.000 1.138 102 L CA -0.018 54.726 54.840 -0.160 0.000 0.832 102 L CB 1.477 43.435 42.059 -0.168 0.000 1.124 102 L HN 0.437 nan 8.230 nan 0.000 0.454 103 V N 2.736 122.579 119.914 -0.118 0.000 2.914 103 V HA 0.380 4.490 4.120 -0.018 0.000 0.314 103 V C -0.488 175.561 176.094 -0.075 0.000 1.084 103 V CA -0.640 61.601 62.300 -0.098 0.000 0.963 103 V CB 2.406 34.175 31.823 -0.090 0.000 1.025 103 V HN 0.712 nan 8.190 nan 0.000 0.432 104 D N 3.072 123.434 120.400 -0.063 0.000 2.360 104 D HA 0.265 4.894 4.640 -0.018 0.000 0.242 104 D C -0.200 176.091 176.300 -0.015 0.000 1.184 104 D CA 0.138 54.118 54.000 -0.032 0.000 0.930 104 D CB 0.808 41.589 40.800 -0.031 0.000 1.161 104 D HN 0.844 nan 8.370 nan 0.000 0.447 105 N N 0.389 119.097 118.700 0.013 0.000 2.531 105 N HA 0.153 4.882 4.740 -0.018 0.000 0.290 105 N C -0.710 174.803 175.510 0.005 0.000 1.257 105 N CA -0.659 52.404 53.050 0.022 0.000 0.863 105 N CB 1.173 39.704 38.487 0.073 0.000 1.320 105 N HN 0.335 nan 8.380 nan 0.000 0.538 106 D N 0.118 120.514 120.400 -0.007 0.000 2.351 106 D HA 0.103 4.732 4.640 -0.018 0.000 0.251 106 D C -1.459 174.778 176.300 -0.105 0.000 1.137 106 D CA -1.559 52.413 54.000 -0.046 0.000 0.879 106 D CB 1.528 42.304 40.800 -0.039 0.000 1.181 106 D HN 0.300 nan 8.370 nan 0.000 0.448 107 P HA -0.051 nan 4.420 nan 0.000 0.230 107 P C 0.888 177.968 177.300 -0.368 0.000 1.158 107 P CA 0.744 63.727 63.100 -0.195 0.000 0.769 107 P CB 0.492 32.118 31.700 -0.125 0.000 0.807 108 R N -0.528 119.780 120.500 -0.320 0.000 2.142 108 R HA 0.076 4.405 4.340 -0.018 0.000 0.204 108 R C 2.161 178.261 176.300 -0.335 0.000 1.059 108 R CA 1.681 57.580 56.100 -0.335 0.000 1.055 108 R CB -0.757 29.376 30.300 -0.278 0.000 0.976 108 R HN 0.239 nan 8.270 nan 0.000 0.483 109 T N -2.369 112.091 114.554 -0.156 0.000 3.065 109 T HA 0.099 4.439 4.350 -0.018 0.000 0.252 109 T C 0.603 175.403 174.700 0.167 0.000 1.099 109 T CA -0.015 62.112 62.100 0.044 0.000 1.063 109 T CB -0.118 68.808 68.868 0.096 0.000 0.948 109 T HN 0.218 nan 8.240 nan 0.000 0.506 110 F N 0.141 120.158 119.950 0.111 0.000 2.825 110 F HA -0.201 4.315 4.527 -0.020 0.000 0.358 110 F C 0.392 176.225 175.800 0.056 0.000 0.639 110 F CA 0.287 58.358 58.000 0.117 0.000 1.153 110 F CB -2.395 36.741 39.000 0.227 0.000 1.610 110 F HN 0.266 nan 8.300 nan 0.000 0.305 111 N N 0.908 119.696 118.700 0.147 0.000 2.482 111 N HA 0.471 5.200 4.740 -0.018 0.000 0.279 111 N C -0.100 175.428 175.510 0.029 0.000 1.182 111 N CA -0.764 52.330 53.050 0.074 0.000 0.969 111 N CB 1.109 39.627 38.487 0.051 0.000 1.201 111 N HN 0.198 nan 8.380 nan 0.000 0.523 112 L N 1.039 122.260 121.223 -0.004 0.000 2.678 112 L HA -0.126 4.203 4.340 -0.018 0.000 0.285 112 L C 0.168 177.026 176.870 -0.021 0.000 1.233 112 L CA 0.492 55.316 54.840 -0.027 0.000 0.920 112 L CB 0.199 42.225 42.059 -0.056 0.000 1.176 112 L HN 0.440 nan 8.230 nan 0.000 0.495 113 D N 4.405 124.791 120.400 -0.023 0.000 2.393 113 D HA 0.198 4.827 4.640 -0.018 0.000 0.232 113 D C 0.855 177.138 176.300 -0.028 0.000 1.192 113 D CA 0.383 54.370 54.000 -0.022 0.000 0.882 113 D CB 1.720 42.506 40.800 -0.023 0.000 1.038 113 D HN 0.651 nan 8.370 nan 0.000 0.499 114 A N 3.880 126.686 122.820 -0.023 0.000 2.024 114 A HA -0.104 4.205 4.320 -0.018 0.000 0.220 114 A C 2.007 179.578 177.584 -0.022 0.000 1.164 114 A CA 1.654 53.677 52.037 -0.024 0.000 0.643 114 A CB -0.335 18.657 19.000 -0.014 0.000 0.806 114 A HN 0.622 nan 8.150 nan 0.000 0.451 115 A N -0.992 121.817 122.820 -0.018 0.000 2.216 115 A HA -0.008 4.301 4.320 -0.018 0.000 0.214 115 A C 1.829 179.397 177.584 -0.026 0.000 1.160 115 A CA 1.182 53.209 52.037 -0.017 0.000 0.725 115 A CB -0.162 18.830 19.000 -0.014 0.000 0.784 115 A HN 0.427 nan 8.150 nan 0.000 0.472 116 K N -0.763 119.616 120.400 -0.035 0.000 2.355 116 K HA 0.298 4.607 4.320 -0.018 0.000 0.198 116 K C 1.233 177.798 176.600 -0.058 0.000 1.039 116 K CA -0.061 56.199 56.287 -0.044 0.000 1.075 116 K CB 0.156 32.629 32.500 -0.046 0.000 0.870 116 K HN 0.454 nan 8.250 nan 0.000 0.540 117 L N 0.829 122.016 121.223 -0.061 0.000 2.044 117 L HA -0.152 4.177 4.340 -0.018 0.000 0.205 117 L C 2.435 179.240 176.870 -0.109 0.000 1.075 117 L CA 1.246 56.035 54.840 -0.084 0.000 0.747 117 L CB -0.300 41.711 42.059 -0.081 0.000 0.903 117 L HN 0.123 nan 8.230 nan 0.000 0.435 118 E N 0.727 120.871 120.200 -0.094 0.000 2.065 118 E HA -0.281 4.059 4.350 -0.018 0.000 0.201 118 E C 2.088 178.618 176.600 -0.117 0.000 1.016 118 E CA 1.808 58.137 56.400 -0.117 0.000 0.818 118 E CB -0.178 29.498 29.700 -0.038 0.000 0.749 118 E HN 0.401 nan 8.360 nan 0.000 0.453 119 A N -0.178 122.597 122.820 -0.075 0.000 2.178 119 A HA -0.082 4.227 4.320 -0.018 0.000 0.218 119 A C 1.905 179.443 177.584 -0.076 0.000 1.157 119 A CA 1.066 53.066 52.037 -0.063 0.000 0.689 119 A CB -0.417 18.555 19.000 -0.047 0.000 0.787 119 A HN 0.339 nan 8.150 nan 0.000 0.465 120 L N 0.083 121.249 121.223 -0.096 0.000 2.607 120 L HA 0.224 4.554 4.340 -0.018 0.000 0.228 120 L C 0.049 176.854 176.870 -0.108 0.000 1.123 120 L CA -0.395 54.388 54.840 -0.094 0.000 0.890 120 L CB -0.163 41.839 42.059 -0.095 0.000 1.103 120 L HN 0.254 nan 8.230 nan 0.000 0.468 121 I N 0.874 121.355 120.570 -0.148 0.000 2.588 121 I HA 0.158 4.317 4.170 -0.018 0.000 0.283 121 I C 0.654 176.712 176.117 -0.098 0.000 1.119 121 I CA 0.489 61.689 61.300 -0.167 0.000 1.419 121 I CB 0.805 38.600 38.000 -0.341 0.000 1.394 121 I HN 0.126 nan 8.210 nan 0.000 0.562 122 T N 2.250 116.766 114.554 -0.063 0.000 2.778 122 T HA 0.424 4.763 4.350 -0.018 0.000 0.293 122 T C -2.371 172.323 174.700 -0.010 0.000 1.144 122 T CA -1.445 60.638 62.100 -0.029 0.000 1.010 122 T CB 1.720 70.572 68.868 -0.027 0.000 1.325 122 T HN 0.215 nan 8.240 nan 0.000 0.515 123 P HA 0.108 nan 4.420 nan 0.000 0.221 123 P C 1.177 178.480 177.300 0.005 0.000 1.145 123 P CA 0.811 63.917 63.100 0.009 0.000 0.795 123 P CB 0.075 31.780 31.700 0.008 0.000 0.775 124 R N -1.964 118.534 120.500 -0.004 0.000 2.254 124 R HA 0.107 4.436 4.340 -0.018 0.000 0.195 124 R C 0.418 176.712 176.300 -0.010 0.000 0.957 124 R CA 0.300 56.397 56.100 -0.005 0.000 1.024 124 R CB -0.411 29.885 30.300 -0.006 0.000 0.952 124 R HN 0.087 nan 8.270 nan 0.000 0.484 125 T N 1.779 116.322 114.554 -0.019 0.000 2.831 125 T HA 0.017 4.356 4.350 -0.018 0.000 0.291 125 T C 0.910 175.600 174.700 -0.015 0.000 0.981 125 T CA 0.426 62.509 62.100 -0.030 0.000 1.174 125 T CB 0.869 69.706 68.868 -0.051 0.000 0.929 125 T HN 0.004 nan 8.240 nan 0.000 0.532 126 K N 0.917 121.306 120.400 -0.018 0.000 2.387 126 K HA 0.453 4.762 4.320 -0.018 0.000 0.197 126 K C 0.621 177.212 176.600 -0.015 0.000 1.127 126 K CA 0.196 56.478 56.287 -0.009 0.000 0.950 126 K CB 0.932 33.430 32.500 -0.004 0.000 1.017 126 K HN 0.673 nan 8.250 nan 0.000 0.519 127 A N 0.811 123.612 122.820 -0.032 0.000 2.594 127 A HA 0.751 5.060 4.320 -0.018 0.000 0.291 127 A C -1.349 176.198 177.584 -0.062 0.000 1.105 127 A CA -0.669 51.343 52.037 -0.041 0.000 0.694 127 A CB 1.259 20.233 19.000 -0.043 0.000 1.291 127 A HN 0.047 nan 8.150 nan 0.000 0.410 128 I N 0.828 121.357 120.570 -0.069 0.000 2.465 128 I HA 0.444 4.603 4.170 -0.018 0.000 0.291 128 I C -0.363 175.690 176.117 -0.107 0.000 1.014 128 I CA -0.186 61.061 61.300 -0.088 0.000 1.093 128 I CB 2.078 40.032 38.000 -0.078 0.000 1.267 128 I HN 0.724 nan 8.210 nan 0.000 0.431 129 M N 8.674 128.194 119.600 -0.133 0.000 2.325 129 M HA 0.397 4.867 4.480 -0.018 0.000 0.305 129 M C -2.615 173.568 176.300 -0.196 0.000 1.047 129 M CA -1.684 53.515 55.300 -0.169 0.000 0.981 129 M CB 0.860 33.351 32.600 -0.183 0.000 1.307 129 M HN 0.148 nan 8.290 nan 0.000 0.418 130 P HA 0.114 nan 4.420 nan 0.000 0.271 130 P C -0.989 176.095 177.300 -0.361 0.000 1.220 130 P CA -0.097 62.874 63.100 -0.215 0.000 0.768 130 P CB 0.878 32.481 31.700 -0.162 0.000 0.848 131 V N 4.875 124.612 119.914 -0.296 0.000 2.384 131 V HA 0.160 4.269 4.120 -0.018 0.000 0.287 131 V C 0.342 176.286 176.094 -0.250 0.000 1.020 131 V CA -0.635 61.448 62.300 -0.362 0.000 0.850 131 V CB 0.569 32.231 31.823 -0.268 0.000 0.987 131 V HN 0.495 nan 8.190 nan 0.000 0.436 132 H N 5.148 124.102 119.070 -0.193 0.000 3.118 132 H HA 0.354 4.904 4.556 -0.010 0.000 0.266 132 H C 0.009 175.223 175.328 -0.189 0.000 1.465 132 H CA -0.329 55.614 56.048 -0.176 0.000 1.460 132 H CB 0.205 29.867 29.762 -0.167 0.000 1.661 132 H HN 0.470 nan 8.280 nan 0.000 0.516 133 L N 3.782 124.941 121.223 -0.106 0.000 2.410 133 L HA -0.049 4.280 4.340 -0.018 0.000 0.273 133 L C 0.283 177.011 176.870 -0.237 0.000 1.152 133 L CA -0.133 54.499 54.840 -0.346 0.000 0.855 133 L CB 0.180 41.934 42.059 -0.507 0.000 1.129 133 L HN 0.678 nan 8.230 nan 0.000 0.463 134 Y N 1.635 122.109 120.300 0.291 0.000 4.668 134 Y HA -0.248 4.295 4.550 -0.012 0.000 0.234 134 Y C 1.317 177.425 175.900 0.347 0.000 1.056 134 Y CA 0.906 59.244 58.100 0.396 0.000 2.025 134 Y CB -2.230 36.373 38.460 0.239 0.000 1.613 134 Y HN 0.884 nan 8.280 nan 0.000 0.653 135 G N -0.776 108.177 108.800 0.256 0.000 2.179 135 G HA2 -0.256 3.693 3.960 -0.018 0.000 0.220 135 G HA3 -0.256 3.693 3.960 -0.018 0.000 0.220 135 G C -0.068 174.712 174.900 -0.200 0.000 0.990 135 G CA 0.030 45.233 45.100 0.172 0.000 0.646 135 G HN 0.621 nan 8.290 nan 0.000 0.517 136 Q N 0.478 119.987 119.800 -0.484 0.000 2.307 136 Q HA 0.702 5.031 4.340 -0.018 0.000 0.262 136 Q C 0.334 176.159 176.000 -0.291 0.000 0.961 136 Q CA -0.832 54.594 55.803 -0.627 0.000 0.882 136 Q CB 0.775 29.013 28.738 -0.834 0.000 1.264 136 Q HN 0.374 nan 8.270 nan 0.000 0.446 137 I N 3.430 123.801 120.570 -0.331 0.000 2.529 137 I HA 0.087 4.246 4.170 -0.018 0.000 0.284 137 I C 0.290 176.236 176.117 -0.285 0.000 1.082 137 I CA -0.703 60.242 61.300 -0.592 0.000 1.406 137 I CB 0.711 38.364 38.000 -0.578 0.000 1.405 137 I HN 0.768 nan 8.210 nan 0.000 0.548 138 C N 3.912 123.133 119.300 -0.131 0.000 2.779 138 C HA -0.038 4.411 4.460 -0.018 0.000 0.334 138 C C 1.068 175.927 174.990 -0.218 0.000 1.406 138 C CA -0.303 58.673 59.018 -0.068 0.000 2.281 138 C CB -0.302 27.441 27.740 0.005 0.000 2.437 138 C HN 0.640 nan 8.230 nan 0.000 0.748 139 D N 1.084 121.421 120.400 -0.104 0.000 2.551 139 D HA 0.111 4.740 4.640 -0.018 0.000 0.223 139 D C 1.125 177.322 176.300 -0.172 0.000 1.144 139 D CA 0.002 53.973 54.000 -0.048 0.000 1.025 139 D CB -0.014 40.827 40.800 0.068 0.000 1.085 139 D HN 0.277 nan 8.370 nan 0.000 0.506 140 M N 0.770 120.018 119.600 -0.587 0.000 2.149 140 M HA -0.140 4.330 4.480 -0.018 0.000 0.261 140 M C 1.181 177.401 176.300 -0.133 0.000 1.064 140 M CA 1.098 56.139 55.300 -0.433 0.000 1.102 140 M CB -0.439 31.724 32.600 -0.728 0.000 1.369 140 M HN 0.249 nan 8.290 nan 0.000 0.408 141 D N 0.241 120.678 120.400 0.062 0.000 2.092 141 D HA -0.116 4.513 4.640 -0.018 0.000 0.193 141 D C -0.612 175.723 176.300 0.059 0.000 0.994 141 D CA 1.527 55.601 54.000 0.123 0.000 0.828 141 D CB -1.615 39.308 40.800 0.205 0.000 0.963 141 D HN 0.277 nan 8.370 nan 0.000 0.450 142 P HA -0.029 nan 4.420 nan 0.000 0.217 142 P C 1.946 179.252 177.300 0.011 0.000 1.151 142 P CA 0.744 63.863 63.100 0.032 0.000 0.828 142 P CB 0.075 31.794 31.700 0.033 0.000 0.788 143 I N -0.606 119.957 120.570 -0.012 0.000 2.179 143 I HA -0.232 3.928 4.170 -0.018 0.000 0.242 143 I C 2.558 178.667 176.117 -0.015 0.000 1.088 143 I CA 1.371 62.654 61.300 -0.027 0.000 1.357 143 I CB -0.724 37.242 38.000 -0.057 0.000 1.051 143 I HN -0.165 nan 8.210 nan 0.000 0.409 144 L N 0.170 121.386 121.223 -0.013 0.000 2.141 144 L HA -0.182 4.147 4.340 -0.018 0.000 0.209 144 L C 2.694 179.575 176.870 0.018 0.000 1.094 144 L CA 0.990 55.831 54.840 0.001 0.000 0.763 144 L CB -0.605 41.457 42.059 0.004 0.000 0.908 144 L HN 0.304 nan 8.230 nan 0.000 0.437 145 E N 0.484 120.698 120.200 0.024 0.000 2.077 145 E HA -0.172 4.167 4.350 -0.018 0.000 0.193 145 E C 2.215 178.843 176.600 0.047 0.000 0.989 145 E CA 1.460 57.879 56.400 0.030 0.000 0.800 145 E CB -0.018 29.701 29.700 0.030 0.000 0.746 145 E HN 0.276 nan 8.360 nan 0.000 0.452 146 V N 1.532 121.480 119.914 0.056 0.000 2.295 146 V HA -0.252 3.857 4.120 -0.018 0.000 0.246 146 V C 2.659 178.847 176.094 0.157 0.000 1.049 146 V CA 1.834 64.199 62.300 0.108 0.000 1.024 146 V CB -0.948 30.905 31.823 0.050 0.000 0.648 146 V HN 0.391 nan 8.190 nan 0.000 0.447 147 A N -0.073 122.792 122.820 0.075 0.000 1.883 147 A HA -0.267 4.042 4.320 -0.018 0.000 0.217 147 A C 2.336 179.966 177.584 0.077 0.000 1.186 147 A CA 2.086 54.164 52.037 0.069 0.000 0.624 147 A CB -0.566 18.446 19.000 0.020 0.000 0.822 147 A HN 0.501 nan 8.150 nan 0.000 0.444 148 R N -1.165 119.362 120.500 0.044 0.000 2.105 148 R HA -0.126 4.203 4.340 -0.018 0.000 0.239 148 R C 2.462 178.758 176.300 -0.005 0.000 1.135 148 R CA 1.632 57.743 56.100 0.020 0.000 0.967 148 R CB -0.277 30.030 30.300 0.012 0.000 0.861 148 R HN 0.549 nan 8.270 nan 0.000 0.442 149 R N -0.284 120.208 120.500 -0.014 0.000 2.189 149 R HA -0.100 4.229 4.340 -0.018 0.000 0.223 149 R C 0.913 177.004 176.300 -0.349 0.000 1.092 149 R CA 1.172 57.183 56.100 -0.149 0.000 0.989 149 R CB 0.128 30.348 30.300 -0.133 0.000 0.876 149 R HN 0.417 nan 8.270 nan 0.000 0.457 150 H N -1.295 117.769 119.070 -0.010 0.000 2.672 150 H HA 0.170 4.715 4.556 -0.020 0.000 0.277 150 H C -0.238 175.084 175.328 -0.010 0.000 1.074 150 H CA -0.100 55.941 56.048 -0.011 0.000 1.173 150 H CB 0.450 30.203 29.762 -0.014 0.000 1.558 150 H HN 0.191 nan 8.280 nan 0.000 0.539 151 N N 1.139 119.868 118.700 0.048 0.000 2.738 151 N HA -0.160 4.569 4.740 -0.018 0.000 0.249 151 N C -1.023 174.513 175.510 0.043 0.000 1.047 151 N CA 0.158 53.227 53.050 0.032 0.000 0.707 151 N CB -0.929 37.569 38.487 0.018 0.000 0.937 151 N HN 0.293 nan 8.380 nan 0.000 0.545 152 L N 0.209 121.462 121.223 0.050 0.000 2.331 152 L HA 0.547 4.877 4.340 -0.018 0.000 0.275 152 L C 0.668 177.545 176.870 0.011 0.000 1.022 152 L CA -0.996 53.861 54.840 0.029 0.000 0.812 152 L CB 1.256 43.331 42.059 0.026 0.000 1.257 152 L HN 0.031 nan 8.230 nan 0.000 0.435 153 L N 1.797 123.020 121.223 -0.001 0.000 2.439 153 L HA 0.492 4.821 4.340 -0.018 0.000 0.259 153 L C -0.439 176.418 176.870 -0.022 0.000 1.129 153 L CA -0.632 54.204 54.840 -0.007 0.000 0.803 153 L CB 1.585 43.638 42.059 -0.009 0.000 1.161 153 L HN 0.238 nan 8.230 nan 0.000 0.462 154 V N 2.766 122.665 119.914 -0.025 0.000 2.531 154 V HA 0.449 4.558 4.120 -0.018 0.000 0.301 154 V C -0.563 175.498 176.094 -0.055 0.000 1.034 154 V CA -0.430 61.843 62.300 -0.044 0.000 0.865 154 V CB 2.036 33.836 31.823 -0.039 0.000 0.995 154 V HN 0.524 nan 8.190 nan 0.000 0.424 155 I N 3.922 124.441 120.570 -0.085 0.000 2.439 155 I HA 0.544 4.703 4.170 -0.018 0.000 0.285 155 I C -0.092 175.921 176.117 -0.173 0.000 1.021 155 I CA -0.249 60.988 61.300 -0.106 0.000 1.091 155 I CB 1.503 39.443 38.000 -0.099 0.000 1.242 155 I HN 0.683 nan 8.210 nan 0.000 0.439 156 E N 5.568 125.650 120.200 -0.196 0.000 2.283 156 E HA 0.142 4.481 4.350 -0.018 0.000 0.278 156 E C -1.023 175.332 176.600 -0.409 0.000 1.027 156 E CA -0.503 55.688 56.400 -0.348 0.000 0.843 156 E CB 1.040 30.571 29.700 -0.282 0.000 1.062 156 E HN 0.389 nan 8.360 nan 0.000 0.401 157 D N 2.379 122.483 120.400 -0.495 0.000 2.479 157 D HA 0.198 4.828 4.640 -0.018 0.000 0.218 157 D C -0.325 175.639 176.300 -0.561 0.000 1.131 157 D CA -0.383 53.346 54.000 -0.452 0.000 0.916 157 D CB 0.748 41.328 40.800 -0.368 0.000 1.022 157 D HN 0.492 nan 8.370 nan 0.000 0.515 158 A N 3.095 125.546 122.820 -0.615 0.000 2.460 158 A HA 0.432 4.741 4.320 -0.018 0.000 0.258 158 A C 1.913 179.223 177.584 -0.457 0.000 1.300 158 A CA 0.462 52.172 52.037 -0.545 0.000 0.913 158 A CB -0.019 18.494 19.000 -0.811 0.000 1.031 158 A HN 0.547 nan 8.150 nan 0.000 0.512 159 A N 0.697 123.271 122.820 -0.410 0.000 2.009 159 A HA -0.227 4.082 4.320 -0.018 0.000 0.222 159 A C 1.595 179.014 177.584 -0.275 0.000 1.175 159 A CA 1.933 53.788 52.037 -0.303 0.000 0.651 159 A CB -0.286 18.508 19.000 -0.343 0.000 0.815 159 A HN 0.615 nan 8.150 nan 0.000 0.459 160 E N -1.651 118.375 120.200 -0.290 0.000 2.476 160 E HA 0.406 4.745 4.350 -0.018 0.000 0.196 160 E C 0.429 177.028 176.600 -0.001 0.000 1.029 160 E CA 0.327 56.525 56.400 -0.338 0.000 0.896 160 E CB 0.393 29.907 29.700 -0.310 0.000 1.012 160 E HN 0.518 nan 8.360 nan 0.000 0.475 161 A N 0.984 123.866 122.820 0.105 0.000 2.674 161 A HA 0.213 4.523 4.320 -0.018 0.000 0.286 161 A C 0.061 177.865 177.584 0.367 0.000 0.980 161 A CA -0.374 51.790 52.037 0.212 0.000 1.028 161 A CB 0.458 19.545 19.000 0.146 0.000 1.199 161 A HN 0.089 nan 8.150 nan 0.000 0.499 162 V N 0.463 120.658 119.914 0.469 0.000 2.694 162 V HA 0.380 4.489 4.120 -0.018 0.000 0.306 162 V C 1.601 177.944 176.094 0.415 0.000 1.054 162 V CA 2.320 64.943 62.300 0.539 0.000 1.161 162 V CB 0.772 32.911 31.823 0.527 0.000 0.916 162 V HN 1.624 nan 8.190 nan 0.000 0.490 163 G N 4.240 113.279 108.800 0.398 0.000 2.253 163 G HA2 -0.174 3.775 3.960 -0.018 0.000 0.251 163 G HA3 -0.174 3.775 3.960 -0.018 0.000 0.251 163 G C 0.532 175.532 174.900 0.167 0.000 0.998 163 G CA 0.223 45.515 45.100 0.321 0.000 0.621 163 G HN 1.769 nan 8.290 nan 0.000 0.524 164 A N 0.448 123.366 122.820 0.164 0.000 2.445 164 A HA 0.693 5.003 4.320 -0.018 0.000 0.242 164 A C 0.841 178.443 177.584 0.031 0.000 1.075 164 A CA 1.565 53.655 52.037 0.088 0.000 0.777 164 A CB 0.291 19.316 19.000 0.041 0.000 1.013 164 A HN 1.913 nan 8.150 nan 0.000 0.493 165 T N -1.561 113.007 114.554 0.024 0.000 2.916 165 T HA 0.608 4.948 4.350 -0.018 0.000 0.292 165 T C -1.105 173.634 174.700 0.066 0.000 1.064 165 T CA -0.462 61.650 62.100 0.019 0.000 1.011 165 T CB 1.400 70.266 68.868 -0.004 0.000 1.152 165 T HN 0.915 nan 8.240 nan 0.000 0.510 166 Y N 1.349 121.604 120.300 -0.075 0.000 2.317 166 Y HA 0.438 4.981 4.550 -0.011 0.000 0.325 166 Y C 0.314 176.185 175.900 -0.047 0.000 1.066 166 Y CA -0.804 57.253 58.100 -0.071 0.000 1.203 166 Y CB 1.014 39.416 38.460 -0.098 0.000 1.127 166 Y HN 0.932 nan 8.280 nan 0.000 0.451 167 R N 4.304 124.593 120.500 -0.352 0.000 3.251 167 R HA -0.245 4.084 4.340 -0.018 0.000 0.249 167 R C 1.017 177.256 176.300 -0.102 0.000 0.949 167 R CA 1.163 57.100 56.100 -0.271 0.000 0.645 167 R CB -1.946 28.116 30.300 -0.397 0.000 1.065 167 R HN 1.478 nan 8.270 nan 0.000 0.452 168 G N -0.767 107.993 108.800 -0.066 0.000 2.205 168 G HA2 -0.364 3.586 3.960 -0.018 0.000 0.261 168 G HA3 -0.364 3.586 3.960 -0.018 0.000 0.261 168 G C 0.098 174.985 174.900 -0.022 0.000 0.980 168 G CA 0.863 45.940 45.100 -0.038 0.000 0.632 168 G HN 0.416 nan 8.290 nan 0.000 0.533 169 K N 0.581 120.986 120.400 0.008 0.000 2.156 169 K HA 0.537 4.846 4.320 -0.018 0.000 0.254 169 K C 0.125 176.727 176.600 0.002 0.000 0.950 169 K CA -0.929 55.364 56.287 0.011 0.000 0.849 169 K CB 1.426 33.959 32.500 0.054 0.000 1.100 169 K HN -0.053 nan 8.250 nan 0.000 0.434 170 K N 1.224 121.600 120.400 -0.042 0.000 2.126 170 K HA 0.126 4.435 4.320 -0.018 0.000 0.257 170 K C 0.243 176.857 176.600 0.022 0.000 1.007 170 K CA -0.116 56.136 56.287 -0.059 0.000 0.928 170 K CB 1.195 33.586 32.500 -0.182 0.000 1.013 170 K HN 0.824 nan 8.250 nan 0.000 0.473 171 S N -0.504 115.236 115.700 0.068 0.000 2.573 171 S HA 0.307 4.767 4.470 -0.018 0.000 0.277 171 S C 1.149 175.928 174.600 0.298 0.000 1.346 171 S CA 0.219 58.499 58.200 0.133 0.000 1.034 171 S CB 0.746 64.054 63.200 0.181 0.000 0.879 171 S HN 0.877 nan 8.310 nan 0.000 0.528 172 G N 0.698 109.658 108.800 0.266 0.000 2.232 172 G HA2 -0.292 3.657 3.960 -0.018 0.000 0.226 172 G HA3 -0.292 3.657 3.960 -0.018 0.000 0.226 172 G C 0.723 175.746 174.900 0.204 0.000 0.996 172 G CA 0.676 45.997 45.100 0.369 0.000 0.626 172 G HN 1.873 nan 8.290 nan 0.000 0.509 173 S N -0.339 115.436 115.700 0.125 0.000 2.559 173 S HA 0.530 4.989 4.470 -0.018 0.000 0.226 173 S C 1.887 176.519 174.600 0.053 0.000 1.000 173 S CA 0.746 58.990 58.200 0.074 0.000 0.948 173 S CB 0.142 63.365 63.200 0.038 0.000 0.870 173 S HN 0.398 nan 8.310 nan 0.000 0.497 174 L N 1.115 122.367 121.223 0.049 0.000 2.286 174 L HA 0.461 4.791 4.340 -0.018 0.000 0.203 174 L C 1.767 178.644 176.870 0.013 0.000 1.068 174 L CA 0.634 55.488 54.840 0.024 0.000 0.811 174 L CB -0.789 41.264 42.059 -0.012 0.000 0.989 174 L HN 0.409 nan 8.230 nan 0.000 0.467 175 G N -1.272 107.534 108.800 0.010 0.000 2.543 175 G HA2 0.078 4.027 3.960 -0.018 0.000 0.290 175 G HA3 0.078 4.027 3.960 -0.018 0.000 0.290 175 G C 0.071 174.976 174.900 0.009 0.000 1.310 175 G CA -0.292 44.804 45.100 -0.006 0.000 1.025 175 G HN 0.005 nan 8.290 nan 0.000 0.502 176 D N -1.347 119.055 120.400 0.003 0.000 2.182 176 D HA -0.098 4.531 4.640 -0.018 0.000 0.201 176 D C 1.204 177.521 176.300 0.028 0.000 0.986 176 D CA 1.782 55.792 54.000 0.016 0.000 0.847 176 D CB -0.041 40.764 40.800 0.009 0.000 0.942 176 D HN 0.467 nan 8.370 nan 0.000 0.467 177 C N -2.320 116.990 119.300 0.017 0.000 3.314 177 C HA 0.868 5.317 4.460 -0.018 0.000 0.344 177 C C -1.235 173.755 174.990 -0.001 0.000 1.461 177 C CA -0.801 58.237 59.018 0.033 0.000 1.249 177 C CB 1.605 29.362 27.740 0.029 0.000 1.632 177 C HN 0.234 nan 8.230 nan 0.000 0.452 178 A N 0.241 123.066 122.820 0.009 0.000 2.612 178 A HA 0.985 5.294 4.320 -0.018 0.000 0.293 178 A C -0.484 177.042 177.584 -0.097 0.000 1.075 178 A CA 0.297 52.282 52.037 -0.086 0.000 0.680 178 A CB 1.180 20.132 19.000 -0.080 0.000 1.279 178 A HN 2.367 nan 8.150 nan 0.000 0.411 179 T N -1.528 112.852 114.554 -0.291 0.000 2.907 179 T HA 0.859 5.198 4.350 -0.018 0.000 0.292 179 T C -0.883 173.484 174.700 -0.556 0.000 1.043 179 T CA -0.512 61.436 62.100 -0.253 0.000 1.003 179 T CB 1.110 69.853 68.868 -0.208 0.000 1.084 179 T HN 0.558 nan 8.240 nan 0.000 0.483 180 F N 0.269 120.067 119.950 -0.253 0.000 2.599 180 F HA 0.707 5.225 4.527 -0.015 0.000 0.311 180 F C 0.349 175.780 175.800 -0.616 0.000 1.076 180 F CA -0.887 56.894 58.000 -0.366 0.000 0.937 180 F CB 2.606 41.382 39.000 -0.374 0.000 1.282 180 F HN 0.758 nan 8.300 nan 0.000 0.460 181 S N 0.940 116.397 115.700 -0.405 0.000 2.501 181 S HA 0.636 5.096 4.470 -0.018 0.000 0.301 181 S C -0.873 173.486 174.600 -0.403 0.000 1.096 181 S CA -0.351 57.605 58.200 -0.408 0.000 1.063 181 S CB 0.464 63.522 63.200 -0.237 0.000 1.042 181 S HN 0.425 nan 8.310 nan 0.000 0.494 182 F N 3.619 123.631 119.950 0.104 0.000 2.850 182 F HA 0.394 4.917 4.527 -0.007 0.000 0.329 182 F C -0.002 175.863 175.800 0.108 0.000 1.182 182 F CA -1.360 56.701 58.000 0.102 0.000 1.270 182 F CB -0.250 38.809 39.000 0.099 0.000 0.979 182 F HN 0.575 nan 8.300 nan 0.000 0.506 183 F N 0.729 120.728 119.950 0.082 0.000 2.506 183 F HA 0.415 4.931 4.527 -0.018 0.000 0.351 183 F C 1.714 177.567 175.800 0.089 0.000 1.136 183 F CA 0.027 58.059 58.000 0.054 0.000 1.298 183 F CB 0.968 39.956 39.000 -0.019 0.000 1.145 183 F HN 0.211 nan 8.300 nan 0.000 0.593 184 G N 3.863 112.070 108.800 -0.990 0.000 2.606 184 G HA2 -0.358 3.591 3.960 -0.018 0.000 0.223 184 G HA3 -0.358 3.591 3.960 -0.018 0.000 0.223 184 G C 0.467 175.207 174.900 -0.267 0.000 1.106 184 G CA 1.302 46.015 45.100 -0.645 0.000 0.745 184 G HN 0.815 nan 8.290 nan 0.000 0.597 188 I N -0.884 119.822 120.570 0.226 0.000 2.509 188 I HA 0.689 4.848 4.170 -0.018 0.000 0.293 188 I C -0.631 175.606 176.117 0.201 0.000 1.020 188 I CA -0.236 61.149 61.300 0.142 0.000 1.088 188 I CB 2.064 40.131 38.000 0.113 0.000 1.267 188 I HN -0.034 nan 8.210 nan 0.000 0.430 189 T N 2.502 117.086 114.554 0.050 0.000 2.924 189 T HA 0.587 4.927 4.350 -0.018 0.000 0.291 189 T C 0.441 175.126 174.700 -0.025 0.000 1.045 189 T CA 0.094 62.233 62.100 0.064 0.000 1.015 189 T CB 1.557 70.411 68.868 -0.023 0.000 1.103 189 T HN 0.892 nan 8.240 nan 0.000 0.496 190 T N -0.475 114.103 114.554 0.040 0.000 3.209 190 T HA 0.516 4.855 4.350 -0.018 0.000 0.295 190 T C 1.406 176.104 174.700 -0.004 0.000 0.977 190 T CA 0.641 62.725 62.100 -0.027 0.000 0.922 190 T CB -0.003 68.876 68.868 0.019 0.000 1.152 190 T HN 1.345 nan 8.240 nan 0.000 0.527 191 G N 1.653 110.433 108.800 -0.034 0.000 4.890 191 G HA2 -0.202 3.747 3.960 -0.018 0.000 0.221 191 G HA3 -0.202 3.747 3.960 -0.018 0.000 0.221 191 G C -0.356 174.532 174.900 -0.019 0.000 1.472 191 G CA 0.133 45.189 45.100 -0.073 0.000 0.962 191 G HN 0.652 nan 8.290 nan 0.000 0.671 192 E N 0.960 121.219 120.200 0.098 0.000 2.314 192 E HA 0.608 4.947 4.350 -0.018 0.000 0.272 192 E C -0.023 176.697 176.600 0.199 0.000 0.884 192 E CA 0.194 56.715 56.400 0.202 0.000 0.753 192 E CB 1.785 31.595 29.700 0.183 0.000 1.213 192 E HN 1.653 nan 8.360 nan 0.000 0.432 193 G N 0.063 108.995 108.800 0.221 0.000 2.361 193 G HA2 0.503 4.452 3.960 -0.018 0.000 0.299 193 G HA3 0.503 4.452 3.960 -0.018 0.000 0.299 193 G C -1.068 173.924 174.900 0.154 0.000 1.544 193 G CA -0.125 45.139 45.100 0.274 0.000 0.860 193 G HN 0.640 nan 8.290 nan 0.000 0.610 194 G N -1.258 107.598 108.800 0.093 0.000 2.684 194 G HA2 0.816 4.765 3.960 -0.018 0.000 0.290 194 G HA3 0.816 4.765 3.960 -0.018 0.000 0.290 194 G C -1.438 173.366 174.900 -0.161 0.000 1.425 194 G CA -0.413 44.535 45.100 -0.255 0.000 0.822 194 G HN 1.314 nan 8.290 nan 0.000 0.482 195 M N -0.058 119.384 119.600 -0.262 0.000 2.470 195 M HA 0.727 5.196 4.480 -0.018 0.000 0.285 195 M C -1.890 174.425 176.300 0.025 0.000 1.213 195 M CA -0.555 54.675 55.300 -0.116 0.000 0.901 195 M CB 2.133 34.522 32.600 -0.352 0.000 1.718 195 M HN 0.410 nan 8.290 nan 0.000 0.469 196 I N 2.399 123.010 120.570 0.070 0.000 2.474 196 I HA 0.614 4.773 4.170 -0.018 0.000 0.294 196 I C -0.384 175.851 176.117 0.198 0.000 1.005 196 I CA -0.638 60.732 61.300 0.117 0.000 1.113 196 I CB 2.267 40.307 38.000 0.068 0.000 1.289 196 I HN 0.796 nan 8.210 nan 0.000 0.436 197 T N 0.909 115.624 114.554 0.269 0.000 2.856 197 T HA 0.754 5.093 4.350 -0.018 0.000 0.283 197 T C -0.432 174.384 174.700 0.194 0.000 1.008 197 T CA -0.689 61.581 62.100 0.284 0.000 0.997 197 T CB 2.111 71.221 68.868 0.404 0.000 0.992 197 T HN 0.652 nan 8.240 nan 0.000 0.454 198 T N 0.666 115.334 114.554 0.190 0.000 2.830 198 T HA 0.391 4.731 4.350 -0.018 0.000 0.322 198 T C -0.377 174.440 174.700 0.194 0.000 1.501 198 T CA -0.716 61.481 62.100 0.161 0.000 1.036 198 T CB 1.520 70.466 68.868 0.130 0.000 1.379 198 T HN 0.545 nan 8.240 nan 0.000 0.493 199 N N 1.240 120.032 118.700 0.154 0.000 2.254 199 N HA 0.106 4.836 4.740 -0.018 0.000 0.190 199 N C -0.427 175.213 175.510 0.217 0.000 1.107 199 N CA 0.007 53.145 53.050 0.147 0.000 0.869 199 N CB 0.447 38.976 38.487 0.070 0.000 0.983 199 N HN 0.596 nan 8.380 nan 0.000 0.487 200 D N 1.502 122.012 120.400 0.184 0.000 2.365 200 D HA 0.030 4.659 4.640 -0.018 0.000 0.237 200 D C 0.256 176.587 176.300 0.051 0.000 1.190 200 D CA -0.214 53.853 54.000 0.111 0.000 0.867 200 D CB 0.938 41.773 40.800 0.059 0.000 1.050 200 D HN -0.050 nan 8.370 nan 0.000 0.491 201 D N 3.032 123.481 120.400 0.080 0.000 2.127 201 D HA -0.213 4.417 4.640 -0.018 0.000 0.190 201 D C 1.167 177.404 176.300 -0.105 0.000 1.000 201 D CA 1.396 55.380 54.000 -0.028 0.000 0.839 201 D CB 0.112 40.951 40.800 0.065 0.000 0.955 201 D HN 0.523 nan 8.370 nan 0.000 0.446 202 D N -0.732 119.647 120.400 -0.034 0.000 2.097 202 D HA -0.108 4.522 4.640 -0.018 0.000 0.195 202 D C 1.939 178.214 176.300 -0.042 0.000 0.989 202 D CA 0.306 54.288 54.000 -0.030 0.000 0.827 202 D CB -0.184 40.612 40.800 -0.006 0.000 0.966 202 D HN 0.000 nan 8.370 nan 0.000 0.456 203 L N 0.749 121.952 121.223 -0.034 0.000 1.994 203 L HA -0.071 4.258 4.340 -0.018 0.000 0.208 203 L C 2.169 179.007 176.870 -0.054 0.000 1.071 203 L CA 1.758 56.583 54.840 -0.025 0.000 0.745 203 L CB -1.220 40.838 42.059 -0.002 0.000 0.892 203 L HN 0.029 nan 8.230 nan 0.000 0.431 204 A N -0.937 121.805 122.820 -0.130 0.000 1.948 204 A HA -0.189 4.120 4.320 -0.018 0.000 0.220 204 A C 2.422 179.924 177.584 -0.136 0.000 1.177 204 A CA 2.027 53.950 52.037 -0.191 0.000 0.636 204 A CB -0.956 17.674 19.000 -0.617 0.000 0.815 204 A HN 0.528 nan 8.150 nan 0.000 0.449 205 A N -0.510 122.231 122.820 -0.133 0.000 1.897 205 A HA -0.099 4.210 4.320 -0.018 0.000 0.215 205 A C 2.102 179.668 177.584 -0.030 0.000 1.181 205 A CA 1.952 53.945 52.037 -0.074 0.000 0.620 205 A CB -0.385 18.579 19.000 -0.060 0.000 0.821 205 A HN 0.505 nan 8.150 nan 0.000 0.443 206 K N -0.789 119.598 120.400 -0.021 0.000 2.148 206 K HA -0.025 4.285 4.320 -0.018 0.000 0.204 206 K C 1.953 178.566 176.600 0.021 0.000 1.050 206 K CA 1.519 57.807 56.287 0.001 0.000 0.942 206 K CB -0.259 32.244 32.500 0.005 0.000 0.724 206 K HN 0.493 nan 8.250 nan 0.000 0.446 207 M N -0.139 119.475 119.600 0.024 0.000 2.213 207 M HA -0.131 4.338 4.480 -0.018 0.000 0.263 207 M C 1.995 178.337 176.300 0.071 0.000 1.062 207 M CA 1.545 56.879 55.300 0.057 0.000 1.105 207 M CB -0.052 32.578 32.600 0.050 0.000 1.385 207 M HN 0.053 nan 8.290 nan 0.000 0.417 208 R N -0.124 120.401 120.500 0.042 0.000 2.075 208 R HA -0.060 4.269 4.340 -0.018 0.000 0.226 208 R C 2.192 178.522 176.300 0.050 0.000 1.114 208 R CA 0.948 57.078 56.100 0.050 0.000 0.972 208 R CB -0.641 29.676 30.300 0.028 0.000 0.869 208 R HN 0.245 nan 8.270 nan 0.000 0.437 209 L N 1.468 122.709 121.223 0.031 0.000 1.989 209 L HA -0.163 4.166 4.340 -0.018 0.000 0.211 209 L C 1.983 178.870 176.870 0.029 0.000 1.071 209 L CA 1.735 56.589 54.840 0.023 0.000 0.749 209 L CB -0.553 41.512 42.059 0.009 0.000 0.890 209 L HN 0.111 nan 8.230 nan 0.000 0.431 210 L N -0.725 120.519 121.223 0.035 0.000 2.093 210 L HA -0.171 4.158 4.340 -0.018 0.000 0.208 210 L C 2.778 179.711 176.870 0.106 0.000 1.085 210 L CA 1.434 56.289 54.840 0.026 0.000 0.755 210 L CB -0.549 41.566 42.059 0.094 0.000 0.904 210 L HN 0.339 nan 8.230 nan 0.000 0.435 211 R N 0.656 121.249 120.500 0.156 0.000 2.120 211 R HA -0.099 4.230 4.340 -0.018 0.000 0.234 211 R C 1.421 177.809 176.300 0.146 0.000 1.123 211 R CA 1.282 57.503 56.100 0.202 0.000 0.975 211 R CB -0.276 30.139 30.300 0.191 0.000 0.866 211 R HN 0.333 nan 8.270 nan 0.000 0.446 212 G N 0.440 109.305 108.800 0.108 0.000 3.709 212 G HA2 0.031 3.981 3.960 -0.018 0.000 0.272 212 G HA3 0.031 3.981 3.960 -0.018 0.000 0.272 212 G C -0.247 174.719 174.900 0.111 0.000 1.259 212 G CA -0.335 44.827 45.100 0.104 0.000 1.512 212 G HN 0.349 nan 8.290 nan 0.000 0.625 213 Q N -0.978 118.870 119.800 0.080 0.000 2.439 213 Q HA -0.263 4.066 4.340 -0.018 0.000 0.247 213 Q C 1.588 177.674 176.000 0.143 0.000 0.899 213 Q CA 1.296 57.142 55.803 0.071 0.000 1.201 213 Q CB -1.839 27.009 28.738 0.182 0.000 1.608 213 Q HN 1.587 nan 8.270 nan 0.000 0.563 214 G N 0.403 109.250 108.800 0.079 0.000 2.153 214 G HA2 -0.362 3.587 3.960 -0.018 0.000 0.252 214 G HA3 -0.362 3.587 3.960 -0.018 0.000 0.252 214 G C 0.095 175.082 174.900 0.146 0.000 0.994 214 G CA 0.769 45.915 45.100 0.077 0.000 0.698 214 G HN 0.400 nan 8.290 nan 0.000 0.521 215 M N 0.868 120.508 119.600 0.067 0.000 2.211 215 M HA 0.376 4.845 4.480 -0.018 0.000 0.356 215 M C 0.215 176.400 176.300 -0.193 0.000 1.216 215 M CA -0.444 54.611 55.300 -0.409 0.000 1.134 215 M CB 0.426 32.706 32.600 -0.534 0.000 1.564 215 M HN 0.167 nan 8.290 nan 0.000 0.463 216 D N 6.516 126.810 120.400 -0.177 0.000 2.412 216 D HA 0.076 4.705 4.640 -0.018 0.000 0.257 216 D C -1.561 174.710 176.300 -0.049 0.000 1.217 216 D CA -1.063 52.923 54.000 -0.023 0.000 0.897 216 D CB 1.014 41.888 40.800 0.123 0.000 1.132 216 D HN 0.324 nan 8.370 nan 0.000 0.493 217 P HA -0.163 nan 4.420 nan 0.000 0.216 217 P C 0.400 177.679 177.300 -0.034 0.000 1.150 217 P CA 1.065 64.147 63.100 -0.029 0.000 0.837 217 P CB 0.239 31.931 31.700 -0.014 0.000 0.786 218 N N -0.535 118.147 118.700 -0.029 0.000 2.446 218 N HA -0.045 4.684 4.740 -0.018 0.000 0.179 218 N C 0.912 176.393 175.510 -0.049 0.000 1.054 218 N CA 0.441 53.468 53.050 -0.038 0.000 0.905 218 N CB -0.009 38.455 38.487 -0.038 0.000 0.973 218 N HN 0.253 nan 8.380 nan 0.000 0.448 219 R N 0.815 121.293 120.500 -0.036 0.000 2.500 219 R HA 0.283 4.612 4.340 -0.018 0.000 0.299 219 R C -0.953 175.340 176.300 -0.012 0.000 1.038 219 R CA -0.758 55.325 56.100 -0.029 0.000 0.903 219 R CB 1.090 31.362 30.300 -0.047 0.000 1.177 219 R HN -0.237 nan 8.270 nan 0.000 0.455 220 R N 4.007 124.460 120.500 -0.077 0.000 2.488 220 R HA -0.073 4.256 4.340 -0.018 0.000 0.317 220 R C -0.562 175.697 176.300 -0.069 0.000 0.941 220 R CA 0.912 56.901 56.100 -0.185 0.000 1.076 220 R CB -0.142 29.944 30.300 -0.356 0.000 0.917 220 R HN 0.728 nan 8.270 nan 0.000 0.407 221 Y N 0.952 121.178 120.300 -0.122 0.000 4.668 221 Y HA -0.281 4.257 4.550 -0.019 0.000 0.234 221 Y C -0.619 175.225 175.900 -0.094 0.000 1.056 221 Y CA 0.698 58.782 58.100 -0.027 0.000 2.025 221 Y CB -2.102 36.475 38.460 0.196 0.000 1.613 221 Y HN 0.694 nan 8.280 nan 0.000 0.653 222 W N 1.917 123.044 121.300 -0.287 0.000 2.314 222 W HA 0.553 5.202 4.660 -0.018 0.000 0.310 222 W C -1.310 174.999 176.519 -0.352 0.000 1.075 222 W CA -0.865 56.393 57.345 -0.145 0.000 1.253 222 W CB 0.513 29.918 29.460 -0.092 0.000 1.238 222 W HN -0.089 nan 8.180 nan 0.000 0.440 223 F N 7.939 127.507 119.950 -0.636 0.000 2.382 223 F HA 0.273 4.787 4.527 -0.021 0.000 0.361 223 F C -1.099 174.456 175.800 -0.407 0.000 1.109 223 F CA -2.203 55.577 58.000 -0.366 0.000 1.031 223 F CB 0.949 39.784 39.000 -0.275 0.000 1.234 223 F HN 0.199 nan 8.300 nan 0.000 0.445 224 P HA 0.040 nan 4.420 nan 0.000 0.227 224 P C 0.069 177.358 177.300 -0.018 0.000 1.161 224 P CA 1.088 64.190 63.100 0.005 0.000 0.788 224 P CB 0.904 32.663 31.700 0.099 0.000 0.822 225 I N -4.989 115.566 120.570 -0.026 0.000 3.191 225 I HA 0.460 4.620 4.170 -0.018 0.000 0.313 225 I C -0.779 175.269 176.117 -0.114 0.000 1.193 225 I CA -1.760 59.501 61.300 -0.066 0.000 0.968 225 I CB 2.316 40.274 38.000 -0.069 0.000 1.262 225 I HN -0.484 nan 8.210 nan 0.000 0.456 226 V N 2.481 122.288 119.914 -0.178 0.000 2.455 226 V HA 0.587 4.696 4.120 -0.018 0.000 0.273 226 V C 0.817 176.636 176.094 -0.458 0.000 1.045 226 V CA 0.479 62.614 62.300 -0.276 0.000 0.976 226 V CB 0.364 32.039 31.823 -0.247 0.000 0.993 226 V HN 0.977 nan 8.190 nan 0.000 0.475 227 G N 3.611 112.112 108.800 -0.499 0.000 3.107 227 G HA2 0.804 4.753 3.960 -0.018 0.000 0.232 227 G HA3 0.804 4.753 3.960 -0.018 0.000 0.232 227 G C -1.435 172.927 174.900 -0.897 0.000 1.339 227 G CA -0.526 44.159 45.100 -0.692 0.000 1.033 227 G HN 0.400 nan 8.290 nan 0.000 0.567 228 F N -1.544 118.257 119.950 -0.247 0.000 2.629 228 F HA 0.470 4.983 4.527 -0.022 0.000 0.316 228 F C -0.154 175.453 175.800 -0.323 0.000 1.081 228 F CA -1.295 56.425 58.000 -0.466 0.000 0.954 228 F CB 1.997 40.338 39.000 -1.098 0.000 1.337 228 F HN 0.264 nan 8.300 nan 0.000 0.474 229 N N 0.919 119.560 118.700 -0.098 0.000 2.801 229 N HA 0.172 4.901 4.740 -0.018 0.000 0.235 229 N C -1.162 174.489 175.510 0.234 0.000 1.069 229 N CA -0.058 53.024 53.050 0.054 0.000 0.946 229 N CB -0.171 38.360 38.487 0.074 0.000 1.212 229 N HN 0.458 nan 8.380 nan 0.000 0.509 230 Y N 0.916 121.298 120.300 0.137 0.000 2.719 230 Y HA 0.360 4.894 4.550 -0.026 0.000 0.251 230 Y C 0.510 176.468 175.900 0.096 0.000 1.159 230 Y CA -0.688 57.470 58.100 0.097 0.000 1.166 230 Y CB -0.069 38.437 38.460 0.077 0.000 1.219 230 Y HN 0.164 nan 8.280 nan 0.000 0.551 231 R N 0.789 121.436 120.500 0.246 0.000 2.539 231 R HA 0.306 4.635 4.340 -0.018 0.000 0.275 231 R C 0.252 176.652 176.300 0.167 0.000 1.077 231 R CA -0.211 55.999 56.100 0.185 0.000 1.097 231 R CB 0.887 31.282 30.300 0.159 0.000 1.018 231 R HN 0.182 nan 8.270 nan 0.000 0.483 232 M N 1.683 121.379 119.600 0.161 0.000 2.274 232 M HA 0.163 4.632 4.480 -0.018 0.000 0.344 232 M C 0.067 176.458 176.300 0.151 0.000 1.161 232 M CA -0.238 55.159 55.300 0.162 0.000 1.126 232 M CB 1.367 34.085 32.600 0.196 0.000 1.522 232 M HN 0.758 nan 8.290 nan 0.000 0.461 233 T N 0.311 114.946 114.554 0.135 0.000 2.816 233 T HA 0.179 4.518 4.350 -0.018 0.000 0.282 233 T C 0.695 175.474 174.700 0.133 0.000 0.993 233 T CA -0.603 61.575 62.100 0.130 0.000 0.994 233 T CB 0.716 69.650 68.868 0.109 0.000 1.025 233 T HN 0.819 nan 8.240 nan 0.000 0.529 234 N N 0.032 118.825 118.700 0.154 0.000 2.244 234 N HA -0.002 4.727 4.740 -0.018 0.000 0.183 234 N C 1.618 177.183 175.510 0.091 0.000 1.016 234 N CA 0.957 54.119 53.050 0.186 0.000 0.866 234 N CB -0.588 38.058 38.487 0.265 0.000 0.980 234 N HN 0.702 nan 8.380 nan 0.000 0.430 235 I N 0.107 120.706 120.570 0.049 0.000 2.286 235 I HA -0.231 3.928 4.170 -0.018 0.000 0.245 235 I C 2.120 178.179 176.117 -0.097 0.000 1.104 235 I CA 0.851 62.125 61.300 -0.043 0.000 1.397 235 I CB -0.217 37.781 38.000 -0.003 0.000 1.072 235 I HN 0.222 nan 8.210 nan 0.000 0.417 236 Q N 0.588 120.368 119.800 -0.033 0.000 2.084 236 Q HA -0.192 4.137 4.340 -0.018 0.000 0.202 236 Q C 2.399 178.304 176.000 -0.158 0.000 0.978 236 Q CA 1.982 57.756 55.803 -0.048 0.000 0.844 236 Q CB -0.256 28.512 28.738 0.051 0.000 0.898 236 Q HN 0.568 nan 8.270 nan 0.000 0.426 237 A N 0.511 123.273 122.820 -0.096 0.000 1.969 237 A HA -0.060 4.249 4.320 -0.018 0.000 0.218 237 A C 2.196 179.554 177.584 -0.377 0.000 1.169 237 A CA 1.419 53.364 52.037 -0.153 0.000 0.635 237 A CB -0.645 18.456 19.000 0.168 0.000 0.810 237 A HN 0.402 nan 8.150 nan 0.000 0.445 238 A N 0.080 122.634 122.820 -0.443 0.000 1.930 238 A HA -0.008 4.302 4.320 -0.018 0.000 0.217 238 A C 2.078 179.425 177.584 -0.394 0.000 1.175 238 A CA 1.369 52.896 52.037 -0.849 0.000 0.627 238 A CB -0.531 17.717 19.000 -1.253 0.000 0.815 238 A HN 0.491 nan 8.150 nan 0.000 0.443 239 I N -0.349 120.007 120.570 -0.356 0.000 2.202 239 I HA -0.165 3.995 4.170 -0.018 0.000 0.242 239 I C 2.712 178.583 176.117 -0.411 0.000 1.091 239 I CA 1.132 62.258 61.300 -0.291 0.000 1.368 239 I CB -0.760 37.109 38.000 -0.218 0.000 1.058 239 I HN 0.379 nan 8.210 nan 0.000 0.410 240 G N 1.227 109.589 108.800 -0.729 0.000 2.418 240 G HA2 -0.249 3.700 3.960 -0.018 0.000 0.217 240 G HA3 -0.249 3.700 3.960 -0.018 0.000 0.217 240 G C 1.665 175.929 174.900 -1.061 0.000 1.158 240 G CA 0.482 44.826 45.100 -1.259 0.000 0.771 240 G HN 0.218 nan 8.290 nan 0.000 0.545 241 L N 1.399 122.117 121.223 -0.842 0.000 2.042 241 L HA 0.061 4.390 4.340 -0.018 0.000 0.210 241 L C 3.075 179.964 176.870 0.032 0.000 1.076 241 L CA 2.222 56.963 54.840 -0.166 0.000 0.749 241 L CB -0.707 41.398 42.059 0.077 0.000 0.893 241 L HN 0.245 nan 8.230 nan 0.000 0.432 242 A N -1.522 121.317 122.820 0.031 0.000 1.898 242 A HA -0.197 4.113 4.320 -0.018 0.000 0.216 242 A C 2.155 179.719 177.584 -0.034 0.000 1.181 242 A CA 1.438 53.460 52.037 -0.025 0.000 0.620 242 A CB -0.502 18.363 19.000 -0.226 0.000 0.819 242 A HN 0.590 nan 8.150 nan 0.000 0.442 243 Q N -0.977 118.783 119.800 -0.066 0.000 2.084 243 Q HA -0.173 4.156 4.340 -0.018 0.000 0.202 243 Q C 2.089 178.141 176.000 0.086 0.000 0.978 243 Q CA 1.539 57.364 55.803 0.037 0.000 0.844 243 Q CB -0.477 28.212 28.738 -0.081 0.000 0.898 243 Q HN 0.593 nan 8.270 nan 0.000 0.426 244 L N 1.248 122.480 121.223 0.015 0.000 2.217 244 L HA -0.091 4.239 4.340 -0.018 0.000 0.211 244 L C 1.835 178.690 176.870 -0.026 0.000 1.107 244 L CA 1.505 56.349 54.840 0.006 0.000 0.783 244 L CB -0.232 41.892 42.059 0.107 0.000 0.919 244 L HN 0.121 nan 8.230 nan 0.000 0.442 245 E N -0.375 119.835 120.200 0.016 0.000 2.204 245 E HA -0.161 4.178 4.350 -0.018 0.000 0.195 245 E C 1.115 177.692 176.600 -0.039 0.000 0.990 245 E CA 0.928 57.335 56.400 0.012 0.000 0.821 245 E CB 0.070 29.797 29.700 0.045 0.000 0.750 245 E HN 0.460 nan 8.360 nan 0.000 0.477 246 R N 0.020 120.478 120.500 -0.070 0.000 2.700 246 R HA 0.122 4.452 4.340 -0.018 0.000 0.377 246 R C 1.425 177.611 176.300 -0.192 0.000 1.130 246 R CA -0.180 55.801 56.100 -0.199 0.000 1.055 246 R CB 0.701 30.757 30.300 -0.407 0.000 1.387 246 R HN -0.008 nan 8.270 nan 0.000 0.580 247 V N 1.061 120.955 119.914 -0.033 0.000 2.282 247 V HA -0.314 3.795 4.120 -0.018 0.000 0.249 247 V C 1.493 177.629 176.094 0.070 0.000 1.057 247 V CA 2.211 64.537 62.300 0.044 0.000 1.032 247 V CB -0.004 31.699 31.823 -0.200 0.000 0.645 247 V HN 0.401 nan 8.190 nan 0.000 0.447 248 D N -0.726 119.692 120.400 0.031 0.000 2.117 248 D HA -0.176 4.453 4.640 -0.018 0.000 0.197 248 D C 2.109 178.429 176.300 0.034 0.000 0.987 248 D CA 1.694 55.734 54.000 0.067 0.000 0.829 248 D CB -0.043 40.799 40.800 0.070 0.000 0.961 248 D HN 0.582 nan 8.370 nan 0.000 0.460 249 E N 0.091 120.263 120.200 -0.047 0.000 2.051 249 E HA -0.152 4.188 4.350 -0.018 0.000 0.192 249 E C 2.099 178.689 176.600 -0.016 0.000 0.991 249 E CA 0.867 57.223 56.400 -0.074 0.000 0.799 249 E CB -0.319 29.276 29.700 -0.175 0.000 0.748 249 E HN 0.408 nan 8.360 nan 0.000 0.449 250 H N 0.016 119.118 119.070 0.053 0.000 2.352 250 H HA -0.060 4.485 4.556 -0.018 0.000 0.299 250 H C 2.226 177.614 175.328 0.100 0.000 1.097 250 H CA 1.127 57.221 56.048 0.077 0.000 1.311 250 H CB -0.439 29.374 29.762 0.085 0.000 1.377 250 H HN 0.150 nan 8.280 nan 0.000 0.504 251 L N -0.043 121.322 121.223 0.236 0.000 2.093 251 L HA -0.110 4.219 4.340 -0.018 0.000 0.208 251 L C 2.813 179.765 176.870 0.136 0.000 1.085 251 L CA 0.854 55.815 54.840 0.202 0.000 0.755 251 L CB -0.441 41.739 42.059 0.203 0.000 0.904 251 L HN 0.209 nan 8.230 nan 0.000 0.435 252 A N -0.007 122.869 122.820 0.093 0.000 1.933 252 A HA -0.197 4.112 4.320 -0.018 0.000 0.218 252 A C 2.519 180.109 177.584 0.009 0.000 1.175 252 A CA 1.720 53.781 52.037 0.040 0.000 0.628 252 A CB -0.648 18.364 19.000 0.021 0.000 0.814 252 A HN 0.418 nan 8.150 nan 0.000 0.444 253 A N -0.209 122.637 122.820 0.044 0.000 1.865 253 A HA -0.189 4.120 4.320 -0.018 0.000 0.217 253 A C 2.262 179.848 177.584 0.004 0.000 1.191 253 A CA 1.609 53.667 52.037 0.034 0.000 0.623 253 A CB -0.508 18.559 19.000 0.111 0.000 0.826 253 A HN 0.526 nan 8.150 nan 0.000 0.444 254 R N -0.926 119.616 120.500 0.071 0.000 2.120 254 R HA -0.125 4.205 4.340 -0.018 0.000 0.234 254 R C 2.194 178.494 176.300 -0.000 0.000 1.123 254 R CA 1.415 57.562 56.100 0.079 0.000 0.975 254 R CB -0.213 30.199 30.300 0.186 0.000 0.866 254 R HN 0.755 nan 8.270 nan 0.000 0.446 255 E N 0.264 120.457 120.200 -0.012 0.000 2.106 255 E HA -0.212 4.127 4.350 -0.018 0.000 0.192 255 E C 1.959 178.407 176.600 -0.253 0.000 0.984 255 E CA 0.939 57.295 56.400 -0.073 0.000 0.806 255 E CB 0.136 29.823 29.700 -0.021 0.000 0.750 255 E HN -0.021 nan 8.360 nan 0.000 0.458 256 R N 0.141 120.430 120.500 -0.352 0.000 2.082 256 R HA -0.133 4.197 4.340 -0.018 0.000 0.234 256 R C 2.164 177.809 176.300 -1.090 0.000 1.136 256 R CA 1.645 57.302 56.100 -0.737 0.000 0.935 256 R CB -0.983 28.921 30.300 -0.661 0.000 0.842 256 R HN 0.102 nan 8.270 nan 0.000 0.430 257 V N -0.245 119.273 119.914 -0.660 0.000 2.282 257 V HA -0.267 3.842 4.120 -0.018 0.000 0.249 257 V C 2.354 178.342 176.094 -0.177 0.000 1.057 257 V CA 2.043 64.175 62.300 -0.279 0.000 1.032 257 V CB -0.536 31.280 31.823 -0.011 0.000 0.645 257 V HN 0.197 nan 8.190 nan 0.000 0.447 258 V N 0.639 120.432 119.914 -0.202 0.000 2.490 258 V HA -0.174 3.935 4.120 -0.018 0.000 0.250 258 V C 2.571 178.534 176.094 -0.219 0.000 1.061 258 V CA 2.017 64.175 62.300 -0.236 0.000 1.064 258 V CB -1.248 30.272 31.823 -0.505 0.000 0.670 258 V HN 0.636 nan 8.190 nan 0.000 0.461 259 G N -0.674 107.945 108.800 -0.302 0.000 2.446 259 G HA2 -0.250 3.699 3.960 -0.018 0.000 0.217 259 G HA3 -0.250 3.699 3.960 -0.018 0.000 0.217 259 G C 1.310 176.095 174.900 -0.191 0.000 1.168 259 G CA 0.945 45.877 45.100 -0.281 0.000 0.771 259 G HN 0.505 nan 8.290 nan 0.000 0.551 260 W N 0.176 121.385 121.300 -0.151 0.000 2.333 260 W HA -0.044 4.605 4.660 -0.017 0.000 0.316 260 W C 2.380 178.747 176.519 -0.253 0.000 1.215 260 W CA 0.743 57.958 57.345 -0.216 0.000 1.278 260 W CB -1.507 27.784 29.460 -0.282 0.000 1.154 260 W HN 0.262 nan 8.180 nan 0.000 0.486 261 Y N 0.762 120.976 120.300 -0.143 0.000 2.207 261 Y HA -0.240 4.300 4.550 -0.017 0.000 0.287 261 Y C 2.479 178.256 175.900 -0.205 0.000 1.156 261 Y CA 2.030 59.913 58.100 -0.361 0.000 1.182 261 Y CB -0.943 36.874 38.460 -1.072 0.000 0.979 261 Y HN 0.086 nan 8.280 nan 0.000 0.521 262 E N -0.214 120.008 120.200 0.037 0.000 2.017 262 E HA -0.300 4.040 4.350 -0.018 0.000 0.193 262 E C 2.334 178.973 176.600 0.064 0.000 0.997 262 E CA 1.439 57.887 56.400 0.080 0.000 0.804 262 E CB -0.299 29.426 29.700 0.041 0.000 0.757 262 E HN 0.592 nan 8.360 nan 0.000 0.448 263 Q N 1.074 120.903 119.800 0.047 0.000 2.181 263 Q HA -0.225 4.105 4.340 -0.018 0.000 0.205 263 Q C 1.357 177.380 176.000 0.039 0.000 0.980 263 Q CA 1.671 57.503 55.803 0.049 0.000 0.862 263 Q CB -0.055 28.721 28.738 0.063 0.000 0.905 263 Q HN 0.078 nan 8.270 nan 0.000 0.429 264 K N -0.228 120.188 120.400 0.027 0.000 2.361 264 K HA 0.102 4.412 4.320 -0.018 0.000 0.194 264 K C 1.685 178.300 176.600 0.026 0.000 1.032 264 K CA -0.022 56.267 56.287 0.004 0.000 1.048 264 K CB 0.277 32.748 32.500 -0.050 0.000 0.842 264 K HN 0.045 nan 8.250 nan 0.000 0.526 265 L N 1.179 122.439 121.223 0.062 0.000 2.201 265 L HA -0.081 4.248 4.340 -0.018 0.000 0.212 265 L C 2.151 179.066 176.870 0.074 0.000 1.105 265 L CA 1.235 56.131 54.840 0.093 0.000 0.775 265 L CB -0.441 41.712 42.059 0.156 0.000 0.913 265 L HN 0.175 nan 8.230 nan 0.000 0.440 266 A N -0.408 122.448 122.820 0.060 0.000 1.948 266 A HA -0.315 3.995 4.320 -0.018 0.000 0.220 266 A C 2.428 180.034 177.584 0.037 0.000 1.177 266 A CA 1.906 53.972 52.037 0.049 0.000 0.636 266 A CB -0.729 18.295 19.000 0.040 0.000 0.815 266 A HN 0.494 nan 8.150 nan 0.000 0.449 267 R N -0.350 120.167 120.500 0.029 0.000 2.261 267 R HA -0.094 4.235 4.340 -0.018 0.000 0.236 267 R C 1.020 177.333 176.300 0.023 0.000 1.141 267 R CA 1.457 57.569 56.100 0.018 0.000 1.001 267 R CB -0.398 29.905 30.300 0.005 0.000 0.866 267 R HN 0.550 nan 8.270 nan 0.000 0.468 268 L N -0.432 120.813 121.223 0.036 0.000 2.607 268 L HA 0.313 4.643 4.340 -0.018 0.000 0.228 268 L C 1.292 178.184 176.870 0.038 0.000 1.123 268 L CA 0.102 54.965 54.840 0.038 0.000 0.890 268 L CB 0.136 42.225 42.059 0.049 0.000 1.103 268 L HN 0.432 nan 8.230 nan 0.000 0.468 269 G N 2.081 110.903 108.800 0.038 0.000 2.575 269 G HA2 -0.404 3.546 3.960 -0.018 0.000 0.267 269 G HA3 -0.404 3.546 3.960 -0.018 0.000 0.267 269 G C 0.531 175.455 174.900 0.039 0.000 1.264 269 G CA 0.385 45.506 45.100 0.035 0.000 0.935 269 G HN 0.508 nan 8.290 nan 0.000 0.568 270 N N 0.763 119.484 118.700 0.033 0.000 2.609 270 N HA -0.033 4.697 4.740 -0.018 0.000 0.190 270 N C 1.733 177.264 175.510 0.035 0.000 1.157 270 N CA 1.277 54.347 53.050 0.033 0.000 0.918 270 N CB -0.311 38.192 38.487 0.026 0.000 0.978 270 N HN 0.726 nan 8.380 nan 0.000 0.448 271 R N 0.008 120.531 120.500 0.037 0.000 2.237 271 R HA 0.030 4.359 4.340 -0.018 0.000 0.219 271 R C 0.319 176.646 176.300 0.045 0.000 1.080 271 R CA 0.772 56.895 56.100 0.037 0.000 0.995 271 R CB -0.052 30.268 30.300 0.034 0.000 0.875 271 R HN 0.343 nan 8.270 nan 0.000 0.462 272 V N -4.780 115.167 119.914 0.054 0.000 3.178 272 V HA 0.436 4.545 4.120 -0.018 0.000 0.302 272 V C -0.874 175.261 176.094 0.069 0.000 1.262 272 V CA -1.033 61.306 62.300 0.064 0.000 1.030 272 V CB 2.414 34.285 31.823 0.080 0.000 1.074 272 V HN -0.229 nan 8.190 nan 0.000 0.438 273 T N 3.375 117.973 114.554 0.073 0.000 2.815 273 T HA 0.434 4.773 4.350 -0.018 0.000 0.289 273 T C -0.157 174.593 174.700 0.083 0.000 1.000 273 T CA -0.622 61.520 62.100 0.070 0.000 0.958 273 T CB 1.031 69.930 68.868 0.053 0.000 0.944 273 T HN 1.123 nan 8.240 nan 0.000 0.442 274 K N 3.832 124.286 120.400 0.090 0.000 2.230 274 K HA 0.212 4.521 4.320 -0.018 0.000 0.253 274 K C -2.519 174.107 176.600 0.043 0.000 1.008 274 K CA -1.274 55.058 56.287 0.076 0.000 0.910 274 K CB -0.046 32.529 32.500 0.126 0.000 0.994 274 K HN 0.177 nan 8.250 nan 0.000 0.495 275 P HA 0.011 nan 4.420 nan 0.000 0.270 275 P C -0.912 176.474 177.300 0.144 0.000 1.242 275 P CA 0.199 63.327 63.100 0.046 0.000 0.768 275 P CB 0.069 31.715 31.700 -0.089 0.000 0.820 276 H N 3.560 122.682 119.070 0.086 0.000 2.848 276 H HA 0.241 4.786 4.556 -0.019 0.000 0.317 276 H C -0.650 174.768 175.328 0.150 0.000 1.046 276 H CA -0.035 56.063 56.048 0.084 0.000 1.470 276 H CB 0.292 30.063 29.762 0.014 0.000 1.483 276 H HN 0.023 nan 8.280 nan 0.000 0.548 277 V N 5.444 125.067 119.914 -0.486 0.000 2.328 277 V HA 0.455 4.564 4.120 -0.018 0.000 0.278 277 V C 0.582 176.412 176.094 -0.440 0.000 1.021 277 V CA -0.560 61.595 62.300 -0.241 0.000 0.838 277 V CB 0.576 32.411 31.823 0.020 0.000 0.999 277 V HN 1.058 nan 8.190 nan 0.000 0.447 278 A N 5.265 127.952 122.820 -0.222 0.000 2.462 278 A HA 0.517 4.826 4.320 -0.018 0.000 0.243 278 A C 0.505 178.076 177.584 -0.022 0.000 1.076 278 A CA -0.256 51.752 52.037 -0.047 0.000 0.773 278 A CB 0.118 19.161 19.000 0.071 0.000 1.010 278 A HN 0.904 nan 8.150 nan 0.000 0.493 279 L N 2.786 124.010 121.223 0.001 0.000 2.968 279 L HA 0.088 4.417 4.340 -0.018 0.000 0.235 279 L C 1.309 178.154 176.870 -0.042 0.000 1.323 279 L CA 0.520 55.354 54.840 -0.010 0.000 1.159 279 L CB -0.910 41.150 42.059 0.001 0.000 1.523 279 L HN 0.985 nan 8.230 nan 0.000 0.468 280 T N -4.115 110.407 114.554 -0.054 0.000 3.069 280 T HA 0.493 4.833 4.350 -0.018 0.000 0.252 280 T C 0.836 175.426 174.700 -0.183 0.000 1.053 280 T CA 0.257 62.251 62.100 -0.177 0.000 0.964 280 T CB 1.014 69.795 68.868 -0.145 0.000 1.005 280 T HN 0.463 nan 8.240 nan 0.000 0.532 281 G N 0.926 109.689 108.800 -0.062 0.000 2.356 281 G HA2 0.262 4.211 3.960 -0.018 0.000 0.266 281 G HA3 0.262 4.211 3.960 -0.018 0.000 0.266 281 G C -1.728 173.189 174.900 0.027 0.000 1.312 281 G CA -1.199 43.886 45.100 -0.026 0.000 0.922 281 G HN 0.362 nan 8.290 nan 0.000 0.480 282 R N 0.467 120.994 120.500 0.044 0.000 2.298 282 R HA 0.365 4.694 4.340 -0.018 0.000 0.310 282 R C -0.779 175.590 176.300 0.115 0.000 1.068 282 R CA -0.542 55.611 56.100 0.089 0.000 0.957 282 R CB 0.214 30.568 30.300 0.090 0.000 1.003 282 R HN 0.599 nan 8.270 nan 0.000 0.454 283 H N 5.470 124.542 119.070 0.003 0.000 2.640 283 H HA 0.088 4.635 4.556 -0.015 0.000 0.297 283 H C 0.724 176.038 175.328 -0.023 0.000 1.073 283 H CA -0.646 55.334 56.048 -0.114 0.000 1.305 283 H CB 1.183 30.764 29.762 -0.302 0.000 1.404 283 H HN 0.486 nan 8.280 nan 0.000 0.459 284 V N 2.830 122.950 119.914 0.343 0.000 3.510 284 V HA 0.078 4.187 4.120 -0.018 0.000 0.270 284 V C 0.544 176.915 176.094 0.461 0.000 1.201 284 V CA -0.117 62.398 62.300 0.359 0.000 1.166 284 V CB -1.691 30.323 31.823 0.319 0.000 0.825 284 V HN 0.638 nan 8.190 nan 0.000 0.484 285 F N 0.034 120.262 119.950 0.464 0.000 2.635 285 F HA -0.220 4.298 4.527 -0.015 0.000 0.228 285 F C 1.085 177.105 175.800 0.366 0.000 1.029 285 F CA 0.940 59.117 58.000 0.294 0.000 0.907 285 F CB -1.638 37.395 39.000 0.055 0.000 0.893 285 F HN 0.600 nan 8.300 nan 0.000 0.845 286 W N 1.815 123.339 121.300 0.373 0.000 2.374 286 W HA 0.018 4.675 4.660 -0.005 0.000 0.288 286 W C 0.713 177.410 176.519 0.297 0.000 1.218 286 W CA 1.311 58.845 57.345 0.314 0.000 1.245 286 W CB 0.178 29.813 29.460 0.293 0.000 1.126 286 W HN 0.126 nan 8.180 nan 0.000 0.545 287 M N -0.296 119.403 119.600 0.166 0.000 2.421 287 M HA 0.123 4.593 4.480 -0.018 0.000 0.287 287 M C -1.889 174.437 176.300 0.043 0.000 1.183 287 M CA -1.254 53.939 55.300 -0.179 0.000 0.916 287 M CB 1.022 33.296 32.600 -0.542 0.000 1.701 287 M HN -0.125 nan 8.290 nan 0.000 0.470 288 Y N 1.793 121.984 120.300 -0.183 0.000 2.425 288 Y HA 0.500 5.040 4.550 -0.017 0.000 0.347 288 Y C -0.405 175.310 175.900 -0.308 0.000 0.976 288 Y CA 0.303 58.278 58.100 -0.210 0.000 1.190 288 Y CB 0.758 38.844 38.460 -0.623 0.000 1.136 288 Y HN 0.579 nan 8.280 nan 0.000 0.517 289 T N 6.872 121.170 114.554 -0.425 0.000 2.779 289 T HA 0.536 4.876 4.350 -0.018 0.000 0.280 289 T C -0.622 173.947 174.700 -0.218 0.000 0.987 289 T CA -0.676 61.168 62.100 -0.426 0.000 0.966 289 T CB 0.679 69.037 68.868 -0.850 0.000 0.933 289 T HN 0.522 nan 8.240 nan 0.000 0.442 290 V N 1.542 121.393 119.914 -0.105 0.000 2.881 290 V HA 0.733 4.843 4.120 -0.018 0.000 0.316 290 V C -0.463 175.683 176.094 0.087 0.000 1.070 290 V CA -1.406 60.910 62.300 0.028 0.000 0.976 290 V CB 1.746 33.603 31.823 0.057 0.000 1.038 290 V HN 0.748 nan 8.190 nan 0.000 0.446 291 R N 2.076 122.656 120.500 0.133 0.000 2.387 291 R HA 0.599 4.928 4.340 -0.018 0.000 0.314 291 R C -1.558 174.791 176.300 0.081 0.000 0.958 291 R CA -0.855 55.325 56.100 0.134 0.000 0.846 291 R CB 1.696 32.089 30.300 0.154 0.000 1.147 291 R HN 0.523 nan 8.270 nan 0.000 0.447 292 L N 1.952 123.213 121.223 0.062 0.000 2.380 292 L HA 0.230 4.559 4.340 -0.018 0.000 0.273 292 L C 1.314 178.212 176.870 0.046 0.000 1.138 292 L CA 0.045 54.914 54.840 0.049 0.000 0.832 292 L CB 0.657 42.739 42.059 0.038 0.000 1.124 292 L HN 0.721 nan 8.230 nan 0.000 0.454 293 G N 1.526 110.351 108.800 0.041 0.000 2.353 293 G HA2 -0.009 3.941 3.960 -0.018 0.000 0.239 293 G HA3 -0.009 3.941 3.960 -0.018 0.000 0.239 293 G C 0.842 175.761 174.900 0.031 0.000 1.295 293 G CA -0.304 44.816 45.100 0.035 0.000 0.884 293 G HN 0.806 nan 8.290 nan 0.000 0.537 294 E N 1.977 122.195 120.200 0.029 0.000 2.265 294 E HA -0.103 4.236 4.350 -0.018 0.000 0.196 294 E C 2.358 178.972 176.600 0.023 0.000 0.996 294 E CA 1.139 57.555 56.400 0.027 0.000 0.832 294 E CB -0.353 29.362 29.700 0.025 0.000 0.756 294 E HN 0.577 nan 8.360 nan 0.000 0.491 295 G N 1.230 110.043 108.800 0.021 0.000 2.443 295 G HA2 -0.107 3.842 3.960 -0.018 0.000 0.219 295 G HA3 -0.107 3.842 3.960 -0.018 0.000 0.219 295 G C 1.067 175.978 174.900 0.018 0.000 1.131 295 G CA -0.135 44.976 45.100 0.018 0.000 0.775 295 G HN 0.173 nan 8.290 nan 0.000 0.547 296 L N 1.039 122.275 121.223 0.021 0.000 2.573 296 L HA -0.028 4.301 4.340 -0.018 0.000 0.290 296 L C 1.944 178.825 176.870 0.018 0.000 1.247 296 L CA -0.236 54.616 54.840 0.020 0.000 0.876 296 L CB 0.937 43.009 42.059 0.023 0.000 1.123 296 L HN 0.137 nan 8.230 nan 0.000 0.505 297 S N 0.659 116.369 115.700 0.016 0.000 2.406 297 S HA -0.073 4.387 4.470 -0.018 0.000 0.224 297 S C 0.997 175.606 174.600 0.015 0.000 1.030 297 S CA 0.620 58.829 58.200 0.014 0.000 0.958 297 S CB 0.131 63.339 63.200 0.012 0.000 0.811 297 S HN 0.807 nan 8.310 nan 0.000 0.489 298 T N 1.711 116.274 114.554 0.016 0.000 2.766 298 T HA 0.379 4.719 4.350 -0.018 0.000 0.295 298 T C 0.216 174.927 174.700 0.018 0.000 1.024 298 T CA 0.033 62.143 62.100 0.016 0.000 1.018 298 T CB 0.715 69.592 68.868 0.015 0.000 1.002 298 T HN 0.493 nan 8.240 nan 0.000 0.532 299 T N 0.908 115.473 114.554 0.019 0.000 2.948 299 T HA 0.448 4.787 4.350 -0.018 0.000 0.285 299 T C 1.243 175.956 174.700 0.022 0.000 1.019 299 T CA -1.030 61.084 62.100 0.023 0.000 1.013 299 T CB 1.335 70.217 68.868 0.024 0.000 1.117 299 T HN 0.473 nan 8.240 nan 0.000 0.533 300 R N 0.444 120.959 120.500 0.026 0.000 2.105 300 R HA -0.122 4.207 4.340 -0.018 0.000 0.239 300 R C 1.107 177.418 176.300 0.019 0.000 1.135 300 R CA 1.870 57.983 56.100 0.021 0.000 0.967 300 R CB -1.044 29.270 30.300 0.025 0.000 0.861 300 R HN 0.732 nan 8.270 nan 0.000 0.442 301 D N 0.157 120.574 120.400 0.028 0.000 2.117 301 D HA -0.155 4.474 4.640 -0.018 0.000 0.198 301 D C 1.868 178.181 176.300 0.022 0.000 0.982 301 D CA 0.996 55.014 54.000 0.030 0.000 0.828 301 D CB -0.232 40.593 40.800 0.042 0.000 0.967 301 D HN 0.137 nan 8.370 nan 0.000 0.464 302 Q N 0.749 120.561 119.800 0.019 0.000 2.050 302 Q HA -0.097 4.232 4.340 -0.018 0.000 0.202 302 Q C 2.123 178.131 176.000 0.013 0.000 0.980 302 Q CA 1.006 56.819 55.803 0.016 0.000 0.840 302 Q CB -0.600 28.147 28.738 0.015 0.000 0.898 302 Q HN 0.118 nan 8.270 nan 0.000 0.424 303 V N 0.537 120.459 119.914 0.013 0.000 2.317 303 V HA -0.307 3.803 4.120 -0.018 0.000 0.251 303 V C 2.278 178.376 176.094 0.007 0.000 1.065 303 V CA 1.974 64.280 62.300 0.010 0.000 1.049 303 V CB -0.581 31.248 31.823 0.010 0.000 0.651 303 V HN 0.381 nan 8.190 nan 0.000 0.450 304 I N -0.744 119.830 120.570 0.006 0.000 2.226 304 I HA -0.271 3.888 4.170 -0.018 0.000 0.245 304 I C 2.546 178.667 176.117 0.007 0.000 1.100 304 I CA 1.726 63.027 61.300 0.002 0.000 1.374 304 I CB -0.329 37.672 38.000 0.002 0.000 1.057 304 I HN 0.268 nan 8.210 nan 0.000 0.413 305 K N 0.338 120.744 120.400 0.011 0.000 2.025 305 K HA -0.179 4.130 4.320 -0.018 0.000 0.207 305 K C 1.759 178.364 176.600 0.009 0.000 1.049 305 K CA 1.629 57.923 56.287 0.011 0.000 0.933 305 K CB -0.226 32.282 32.500 0.013 0.000 0.714 305 K HN 0.237 nan 8.250 nan 0.000 0.438 306 D N 1.127 121.532 120.400 0.008 0.000 2.123 306 D HA -0.146 4.483 4.640 -0.018 0.000 0.196 306 D C 1.922 178.225 176.300 0.006 0.000 0.992 306 D CA 1.012 55.016 54.000 0.007 0.000 0.833 306 D CB -0.201 40.603 40.800 0.007 0.000 0.954 306 D HN 0.118 nan 8.370 nan 0.000 0.455 307 L N 0.388 121.614 121.223 0.006 0.000 2.093 307 L HA -0.165 4.165 4.340 -0.018 0.000 0.208 307 L C 2.126 178.999 176.870 0.005 0.000 1.085 307 L CA 1.011 55.854 54.840 0.006 0.000 0.755 307 L CB -0.273 41.789 42.059 0.006 0.000 0.904 307 L HN -0.040 nan 8.230 nan 0.000 0.435 308 D N 0.176 120.580 120.400 0.006 0.000 2.117 308 D HA -0.156 4.473 4.640 -0.018 0.000 0.198 308 D C 2.179 178.483 176.300 0.006 0.000 0.982 308 D CA 1.319 55.323 54.000 0.008 0.000 0.828 308 D CB 0.158 40.964 40.800 0.010 0.000 0.967 308 D HN 0.212 nan 8.370 nan 0.000 0.464 309 A N 0.104 122.927 122.820 0.006 0.000 1.948 309 A HA -0.118 4.191 4.320 -0.018 0.000 0.220 309 A C 2.204 179.789 177.584 0.002 0.000 1.177 309 A CA 1.014 53.054 52.037 0.004 0.000 0.636 309 A CB -0.794 18.209 19.000 0.004 0.000 0.815 309 A HN 0.389 nan 8.150 nan 0.000 0.449 310 L N -0.784 120.439 121.223 0.001 0.000 2.627 310 L HA 0.184 4.513 4.340 -0.018 0.000 0.233 310 L C 1.501 178.369 176.870 -0.003 0.000 1.144 310 L CA 0.433 55.271 54.840 -0.003 0.000 0.892 310 L CB -0.357 41.700 42.059 -0.004 0.000 1.039 310 L HN 0.582 nan 8.230 nan 0.000 0.442 311 G N 0.993 109.793 108.800 0.001 0.000 2.176 311 G HA2 -0.293 3.656 3.960 -0.018 0.000 0.252 311 G HA3 -0.293 3.656 3.960 -0.018 0.000 0.252 311 G C -0.015 174.889 174.900 0.006 0.000 1.024 311 G CA -0.047 45.055 45.100 0.003 0.000 0.755 311 G HN 0.334 nan 8.290 nan 0.000 0.507 312 I N 0.420 120.994 120.570 0.007 0.000 2.410 312 I HA 0.334 4.493 4.170 -0.018 0.000 0.286 312 I C 0.361 176.486 176.117 0.013 0.000 1.009 312 I CA -0.738 60.570 61.300 0.012 0.000 1.111 312 I CB 1.667 39.672 38.000 0.009 0.000 1.262 312 I HN 0.256 nan 8.210 nan 0.000 0.443 313 E N 5.294 125.505 120.200 0.019 0.000 2.366 313 E HA 0.514 4.853 4.350 -0.018 0.000 0.266 313 E C -0.612 175.988 176.600 0.001 0.000 1.051 313 E CA -0.120 56.287 56.400 0.012 0.000 0.884 313 E CB 0.926 30.636 29.700 0.018 0.000 1.006 313 E HN 0.684 nan 8.360 nan 0.000 0.417 314 S N 2.885 118.575 115.700 -0.017 0.000 2.703 314 S HA 0.723 5.182 4.470 -0.018 0.000 0.273 314 S C -1.167 173.396 174.600 -0.063 0.000 1.178 314 S CA -1.187 56.984 58.200 -0.048 0.000 0.838 314 S CB 1.374 64.551 63.200 -0.039 0.000 1.178 314 S HN 0.761 nan 8.310 nan 0.000 0.494 315 R N -1.569 118.868 120.500 -0.106 0.000 2.712 315 R HA 0.750 5.080 4.340 -0.018 0.000 0.272 315 R C -3.557 172.645 176.300 -0.163 0.000 1.032 315 R CA -1.691 54.344 56.100 -0.109 0.000 0.874 315 R CB 0.527 30.767 30.300 -0.099 0.000 1.256 315 R HN 0.483 nan 8.270 nan 0.000 0.468 316 P HA 0.122 nan 4.420 nan 0.000 0.276 316 P C -0.227 176.890 177.300 -0.305 0.000 1.244 316 P CA -0.582 62.406 63.100 -0.187 0.000 0.801 316 P CB 0.767 32.373 31.700 -0.157 0.000 1.006 317 V N 2.670 122.415 119.914 -0.282 0.000 2.999 317 V HA -0.048 4.061 4.120 -0.018 0.000 0.307 317 V C 0.677 176.589 176.094 -0.304 0.000 1.084 317 V CA 0.301 62.401 62.300 -0.333 0.000 1.155 317 V CB -0.903 30.796 31.823 -0.205 0.000 0.975 317 V HN 0.333 nan 8.190 nan 0.000 0.490 318 F N 3.702 123.652 119.950 -0.001 0.000 2.642 318 F HA 0.033 4.553 4.527 -0.010 0.000 0.371 318 F C 1.086 176.814 175.800 -0.120 0.000 1.120 318 F CA 0.273 58.239 58.000 -0.058 0.000 1.331 318 F CB -0.376 38.656 39.000 0.053 0.000 1.044 318 F HN 0.473 nan 8.300 nan 0.000 0.594 319 H N 2.960 122.169 119.070 0.233 0.000 2.683 319 H HA 0.175 4.720 4.556 -0.018 0.000 0.339 319 H C -2.009 173.381 175.328 0.104 0.000 1.081 319 H CA -2.026 54.089 56.048 0.113 0.000 1.432 319 H CB 0.275 30.072 29.762 0.058 0.000 1.462 319 H HN 0.203 nan 8.280 nan 0.000 0.557 320 P HA -0.063 nan 4.420 nan 0.000 0.267 320 P C 1.333 178.673 177.300 0.067 0.000 1.200 320 P CA -0.154 63.015 63.100 0.115 0.000 0.772 320 P CB 0.732 32.461 31.700 0.048 0.000 0.855 321 M N 2.211 121.864 119.600 0.088 0.000 2.082 321 M HA -0.198 4.272 4.480 -0.018 0.000 0.258 321 M C 1.905 178.286 176.300 0.135 0.000 1.069 321 M CA 2.043 57.404 55.300 0.102 0.000 1.102 321 M CB -1.904 30.691 32.600 -0.009 0.000 1.336 321 M HN 0.572 nan 8.290 nan 0.000 0.404 322 H N 0.571 119.665 119.070 0.040 0.000 2.567 322 H HA 0.013 4.558 4.556 -0.019 0.000 0.276 322 H C 1.437 176.787 175.328 0.036 0.000 1.016 322 H CA 1.093 57.158 56.048 0.029 0.000 1.186 322 H CB -0.925 28.831 29.762 -0.010 0.000 1.351 322 H HN 0.630 nan 8.280 nan 0.000 0.605 323 I N -3.325 117.082 120.570 -0.272 0.000 4.018 323 I HA 0.313 4.472 4.170 -0.018 0.000 0.337 323 I C 0.246 176.303 176.117 -0.099 0.000 1.327 323 I CA -0.379 60.783 61.300 -0.231 0.000 1.100 323 I CB 0.302 38.132 38.000 -0.284 0.000 1.025 323 I HN -0.092 nan 8.210 nan 0.000 0.396 324 M N 1.204 120.780 119.600 -0.040 0.000 2.537 324 M HA 0.449 4.919 4.480 -0.018 0.000 0.324 324 M C -1.706 174.576 176.300 -0.030 0.000 1.187 324 M CA -1.669 53.612 55.300 -0.032 0.000 0.993 324 M CB 1.370 33.969 32.600 -0.002 0.000 1.666 324 M HN -0.297 nan 8.290 nan 0.000 0.461 325 P HA -0.149 nan 4.420 nan 0.000 0.217 325 P C -1.494 175.756 177.300 -0.083 0.000 1.158 325 P CA 1.804 64.872 63.100 -0.052 0.000 0.887 325 P CB -1.222 30.441 31.700 -0.061 0.000 0.792 326 P HA -0.125 nan 4.420 nan 0.000 0.218 326 P C 0.531 177.507 177.300 -0.539 0.000 1.148 326 P CA 1.480 64.320 63.100 -0.433 0.000 0.822 326 P CB -0.308 30.983 31.700 -0.681 0.000 0.784 327 Y N -2.698 117.634 120.300 0.053 0.000 2.719 327 Y HA 0.516 5.057 4.550 -0.015 0.000 0.251 327 Y C 1.839 177.672 175.900 -0.111 0.000 1.159 327 Y CA -0.724 57.326 58.100 -0.083 0.000 1.166 327 Y CB -0.721 37.665 38.460 -0.123 0.000 1.219 327 Y HN -0.146 nan 8.280 nan 0.000 0.551 328 A N 0.084 122.970 122.820 0.110 0.000 2.015 328 A HA -0.183 4.126 4.320 -0.018 0.000 0.219 328 A C 1.976 179.615 177.584 0.091 0.000 1.163 328 A CA 1.796 53.891 52.037 0.095 0.000 0.646 328 A CB -0.860 18.182 19.000 0.071 0.000 0.806 328 A HN 0.661 nan 8.150 nan 0.000 0.448 329 H N -0.635 118.474 119.070 0.065 0.000 2.561 329 H HA 0.103 4.648 4.556 -0.019 0.000 0.278 329 H C 1.172 176.539 175.328 0.065 0.000 1.014 329 H CA 0.975 57.054 56.048 0.052 0.000 1.211 329 H CB -0.447 29.335 29.762 0.032 0.000 1.365 329 H HN 0.458 nan 8.280 nan 0.000 0.594 330 L N 0.793 121.811 121.223 -0.341 0.000 2.607 330 L HA 0.356 4.685 4.340 -0.018 0.000 0.228 330 L C 1.143 177.953 176.870 -0.100 0.000 1.123 330 L CA -0.126 54.571 54.840 -0.238 0.000 0.890 330 L CB 0.011 41.894 42.059 -0.293 0.000 1.103 330 L HN 0.175 nan 8.230 nan 0.000 0.468 331 A N 0.883 123.691 122.820 -0.019 0.000 2.483 331 A HA 0.408 4.717 4.320 -0.018 0.000 0.238 331 A C 0.563 178.101 177.584 -0.077 0.000 1.070 331 A CA 0.395 52.421 52.037 -0.018 0.000 0.770 331 A CB 0.112 19.196 19.000 0.140 0.000 1.008 331 A HN 0.336 nan 8.150 nan 0.000 0.497 332 T N -1.689 112.770 114.554 -0.158 0.000 2.865 332 T HA 0.511 4.850 4.350 -0.018 0.000 0.294 332 T C -0.030 174.604 174.700 -0.108 0.000 1.119 332 T CA 0.004 62.037 62.100 -0.112 0.000 1.007 332 T CB 1.530 70.323 68.868 -0.124 0.000 1.225 332 T HN 0.579 nan 8.240 nan 0.000 0.515 333 D N -0.876 119.486 120.400 -0.064 0.000 2.336 333 D HA 0.090 4.719 4.640 -0.018 0.000 0.229 333 D C 0.290 176.559 176.300 -0.052 0.000 1.061 333 D CA 0.055 54.031 54.000 -0.041 0.000 0.875 333 D CB -0.089 40.698 40.800 -0.021 0.000 0.904 333 D HN 0.546 nan 8.370 nan 0.000 0.525 334 D N -0.031 120.317 120.400 -0.087 0.000 3.008 334 D HA 0.212 4.842 4.640 -0.018 0.000 0.312 334 D C -0.085 176.154 176.300 -0.101 0.000 1.361 334 D CA -0.273 53.681 54.000 -0.077 0.000 0.858 334 D CB -0.215 40.546 40.800 -0.065 0.000 1.098 334 D HN 0.154 nan 8.370 nan 0.000 0.482 335 L N 0.380 121.530 121.223 -0.122 0.000 3.366 335 L HA 0.292 4.621 4.340 -0.018 0.000 0.304 335 L C 1.706 178.587 176.870 0.018 0.000 1.292 335 L CA -0.180 54.582 54.840 -0.130 0.000 1.012 335 L CB 0.617 42.393 42.059 -0.471 0.000 1.414 335 L HN -0.148 nan 8.230 nan 0.000 0.603 336 K N 0.423 120.836 120.400 0.021 0.000 2.147 336 K HA -0.056 4.253 4.320 -0.018 0.000 0.205 336 K C 1.854 178.493 176.600 0.066 0.000 1.049 336 K CA 1.159 57.479 56.287 0.055 0.000 0.936 336 K CB 0.211 32.728 32.500 0.028 0.000 0.722 336 K HN 0.219 nan 8.250 nan 0.000 0.446 337 I N 1.031 121.630 120.570 0.049 0.000 2.233 337 I HA -0.173 3.986 4.170 -0.018 0.000 0.243 337 I C 2.496 178.673 176.117 0.100 0.000 1.093 337 I CA 1.125 62.457 61.300 0.054 0.000 1.380 337 I CB -1.377 36.638 38.000 0.025 0.000 1.067 337 I HN 0.084 nan 8.210 nan 0.000 0.413 338 A N 0.936 123.828 122.820 0.119 0.000 1.903 338 A HA -0.263 4.046 4.320 -0.018 0.000 0.219 338 A C 2.259 179.955 177.584 0.186 0.000 1.191 338 A CA 2.095 54.235 52.037 0.172 0.000 0.638 338 A CB -0.781 18.331 19.000 0.188 0.000 0.823 338 A HN 0.496 nan 8.150 nan 0.000 0.451 339 E N -0.565 119.746 120.200 0.186 0.000 2.051 339 E HA -0.110 4.230 4.350 -0.018 0.000 0.192 339 E C 2.322 178.995 176.600 0.121 0.000 0.991 339 E CA 1.103 57.592 56.400 0.149 0.000 0.799 339 E CB -0.304 29.485 29.700 0.148 0.000 0.748 339 E HN 0.638 nan 8.360 nan 0.000 0.449 340 A N 0.399 123.284 122.820 0.110 0.000 1.969 340 A HA -0.168 4.141 4.320 -0.018 0.000 0.218 340 A C 2.329 179.986 177.584 0.122 0.000 1.169 340 A CA 1.023 53.117 52.037 0.095 0.000 0.635 340 A CB -0.661 18.382 19.000 0.072 0.000 0.810 340 A HN 0.364 nan 8.150 nan 0.000 0.445 341 C N -1.122 118.276 119.300 0.164 0.000 2.457 341 C HA 0.069 4.518 4.460 -0.018 0.000 0.278 341 C C 2.955 178.059 174.990 0.190 0.000 1.309 341 C CA 0.452 59.617 59.018 0.246 0.000 1.735 341 C CB -1.456 26.509 27.740 0.375 0.000 1.992 341 C HN 0.700 nan 8.230 nan 0.000 0.493 342 G N 0.315 109.212 108.800 0.162 0.000 2.422 342 G HA2 -0.124 3.825 3.960 -0.018 0.000 0.218 342 G HA3 -0.124 3.825 3.960 -0.018 0.000 0.218 342 G C 1.664 176.631 174.900 0.112 0.000 1.146 342 G CA 1.268 46.449 45.100 0.134 0.000 0.769 342 G HN 0.386 nan 8.290 nan 0.000 0.547 343 V N 2.486 122.465 119.914 0.110 0.000 2.244 343 V HA -0.135 3.975 4.120 -0.018 0.000 0.244 343 V C 2.477 178.614 176.094 0.073 0.000 1.042 343 V CA 2.383 64.736 62.300 0.088 0.000 1.006 343 V CB -0.436 31.433 31.823 0.076 0.000 0.641 343 V HN 0.664 nan 8.190 nan 0.000 0.446 344 D N 0.055 120.504 120.400 0.081 0.000 2.339 344 D HA 0.126 4.755 4.640 -0.018 0.000 0.217 344 D C 0.976 177.316 176.300 0.067 0.000 1.050 344 D CA 0.458 54.500 54.000 0.071 0.000 0.856 344 D CB -0.365 40.479 40.800 0.073 0.000 0.922 344 D HN 0.345 nan 8.370 nan 0.000 0.518 345 G N 0.412 109.251 108.800 0.064 0.000 2.432 345 G HA2 0.462 4.411 3.960 -0.018 0.000 0.257 345 G HA3 0.462 4.411 3.960 -0.018 0.000 0.257 345 G C -1.033 173.799 174.900 -0.113 0.000 1.238 345 G CA -0.428 44.669 45.100 -0.005 0.000 0.838 345 G HN 0.251 nan 8.290 nan 0.000 0.547 346 L N 1.776 122.897 121.223 -0.170 0.000 2.476 346 L HA 0.409 4.739 4.340 -0.018 0.000 0.269 346 L C -1.061 175.645 176.870 -0.274 0.000 0.965 346 L CA -0.923 53.806 54.840 -0.185 0.000 0.845 346 L CB 1.932 43.937 42.059 -0.091 0.000 1.259 346 L HN 0.428 nan 8.230 nan 0.000 0.403 347 N N 5.846 124.350 118.700 -0.325 0.000 2.444 347 N HA 0.470 5.199 4.740 -0.018 0.000 0.271 347 N C -0.872 174.499 175.510 -0.232 0.000 1.069 347 N CA -0.165 52.657 53.050 -0.380 0.000 0.965 347 N CB 1.679 39.886 38.487 -0.467 0.000 1.092 347 N HN 0.556 nan 8.380 nan 0.000 0.476 348 L N 2.509 123.614 121.223 -0.197 0.000 2.334 348 L HA 0.479 4.808 4.340 -0.018 0.000 0.270 348 L C -2.079 174.742 176.870 -0.081 0.000 1.018 348 L CA -2.212 52.564 54.840 -0.108 0.000 0.811 348 L CB 1.383 43.368 42.059 -0.122 0.000 1.271 348 L HN 0.161 nan 8.230 nan 0.000 0.443 349 P HA -0.016 nan 4.420 nan 0.000 0.260 349 P C -1.135 176.217 177.300 0.087 0.000 1.172 349 P CA 0.477 63.616 63.100 0.065 0.000 0.760 349 P CB 0.292 32.053 31.700 0.103 0.000 0.773 350 T N 2.726 117.313 114.554 0.055 0.000 3.187 350 T HA 0.481 4.820 4.350 -0.018 0.000 0.328 350 T C -0.795 173.984 174.700 0.131 0.000 0.951 350 T CA -0.735 61.404 62.100 0.065 0.000 1.049 350 T CB 0.308 69.195 68.868 0.032 0.000 1.015 350 T HN 0.620 nan 8.240 nan 0.000 0.461 351 H N -0.362 118.757 119.070 0.082 0.000 3.042 351 H HA 0.767 5.312 4.556 -0.018 0.000 0.346 351 H C 0.927 176.317 175.328 0.104 0.000 1.294 351 H CA -0.664 55.438 56.048 0.089 0.000 1.141 351 H CB 0.592 30.392 29.762 0.064 0.000 1.872 351 H HN 0.314 nan 8.280 nan 0.000 0.541 352 A N 1.465 124.421 122.820 0.227 0.000 1.986 352 A HA -0.056 4.254 4.320 -0.018 0.000 0.220 352 A C 2.161 179.834 177.584 0.149 0.000 1.171 352 A CA 1.848 53.992 52.037 0.179 0.000 0.640 352 A CB -1.379 17.761 19.000 0.234 0.000 0.811 352 A HN 0.973 nan 8.150 nan 0.000 0.451 353 G N -1.035 107.909 108.800 0.240 0.000 2.920 353 G HA2 0.323 4.273 3.960 -0.018 0.000 0.208 353 G HA3 0.323 4.273 3.960 -0.018 0.000 0.208 353 G C 0.498 175.411 174.900 0.021 0.000 1.159 353 G CA -0.305 44.896 45.100 0.168 0.000 0.784 353 G HN 0.416 nan 8.290 nan 0.000 0.535 354 L N 1.971 123.082 121.223 -0.187 0.000 2.426 354 L HA 0.328 4.658 4.340 -0.018 0.000 0.271 354 L C 1.053 177.936 176.870 0.021 0.000 1.169 354 L CA -0.429 54.317 54.840 -0.158 0.000 0.836 354 L CB 0.987 42.891 42.059 -0.259 0.000 1.112 354 L HN 0.104 nan 8.230 nan 0.000 0.465 355 T N -2.343 112.166 114.554 -0.075 0.000 2.952 355 T HA 0.175 4.515 4.350 -0.018 0.000 0.286 355 T C 0.794 175.159 174.700 -0.557 0.000 1.024 355 T CA -0.800 61.184 62.100 -0.193 0.000 1.029 355 T CB 1.825 70.588 68.868 -0.175 0.000 1.094 355 T HN 0.710 nan 8.240 nan 0.000 0.515 356 E N 0.452 119.983 120.200 -1.114 0.000 2.130 356 E HA -0.211 4.128 4.350 -0.018 0.000 0.196 356 E C 2.221 178.365 176.600 -0.760 0.000 0.998 356 E CA 1.376 56.844 56.400 -1.554 0.000 0.806 356 E CB -0.486 28.260 29.700 -1.589 0.000 0.738 356 E HN 0.795 nan 8.360 nan 0.000 0.459 357 A N 1.429 123.954 122.820 -0.493 0.000 1.877 357 A HA -0.234 4.076 4.320 -0.018 0.000 0.216 357 A C 1.841 179.267 177.584 -0.264 0.000 1.186 357 A CA 1.899 53.748 52.037 -0.314 0.000 0.620 357 A CB -0.587 18.279 19.000 -0.225 0.000 0.822 357 A HN 0.265 nan 8.150 nan 0.000 0.443 358 D N 0.154 120.405 120.400 -0.249 0.000 2.116 358 D HA -0.162 4.468 4.640 -0.018 0.000 0.193 358 D C 1.819 177.985 176.300 -0.224 0.000 0.998 358 D CA 1.319 55.207 54.000 -0.186 0.000 0.836 358 D CB -0.342 40.367 40.800 -0.150 0.000 0.951 358 D HN 0.336 nan 8.370 nan 0.000 0.449 359 I N 1.394 121.770 120.570 -0.323 0.000 2.361 359 I HA -0.177 3.982 4.170 -0.018 0.000 0.251 359 I C 1.796 177.720 176.117 -0.321 0.000 1.133 359 I CA 1.005 62.052 61.300 -0.421 0.000 1.413 359 I CB -1.035 36.624 38.000 -0.569 0.000 1.073 359 I HN -0.074 nan 8.210 nan 0.000 0.424 360 D N 0.454 120.683 120.400 -0.286 0.000 2.117 360 D HA -0.163 4.467 4.640 -0.018 0.000 0.197 360 D C 2.363 178.572 176.300 -0.152 0.000 0.987 360 D CA 0.921 54.794 54.000 -0.211 0.000 0.829 360 D CB -0.136 40.537 40.800 -0.212 0.000 0.961 360 D HN 0.236 nan 8.370 nan 0.000 0.460 361 R N 0.373 120.785 120.500 -0.147 0.000 2.080 361 R HA -0.112 4.217 4.340 -0.018 0.000 0.236 361 R C 2.274 178.528 176.300 -0.077 0.000 1.137 361 R CA 1.055 57.096 56.100 -0.099 0.000 0.943 361 R CB -0.314 29.931 30.300 -0.090 0.000 0.846 361 R HN 0.031 nan 8.270 nan 0.000 0.431 362 V N 1.465 121.327 119.914 -0.086 0.000 2.332 362 V HA -0.285 3.825 4.120 -0.018 0.000 0.248 362 V C 2.396 178.480 176.094 -0.018 0.000 1.055 362 V CA 1.565 63.845 62.300 -0.034 0.000 1.038 362 V CB -0.429 31.392 31.823 -0.004 0.000 0.651 362 V HN 0.355 nan 8.190 nan 0.000 0.450 363 I N 0.454 120.989 120.570 -0.058 0.000 2.179 363 I HA -0.238 3.922 4.170 -0.018 0.000 0.242 363 I C 2.745 178.848 176.117 -0.024 0.000 1.088 363 I CA 1.890 63.171 61.300 -0.032 0.000 1.357 363 I CB -1.256 36.704 38.000 -0.067 0.000 1.051 363 I HN 0.340 nan 8.210 nan 0.000 0.409 364 A N 1.049 123.843 122.820 -0.042 0.000 1.883 364 A HA -0.180 4.130 4.320 -0.018 0.000 0.217 364 A C 2.600 180.173 177.584 -0.018 0.000 1.186 364 A CA 2.140 54.157 52.037 -0.032 0.000 0.624 364 A CB -0.815 18.159 19.000 -0.044 0.000 0.822 364 A HN 0.440 nan 8.150 nan 0.000 0.444 365 A N -0.344 122.466 122.820 -0.017 0.000 1.883 365 A HA -0.093 4.217 4.320 -0.018 0.000 0.217 365 A C 2.214 179.800 177.584 0.004 0.000 1.186 365 A CA 1.604 53.637 52.037 -0.007 0.000 0.624 365 A CB -0.633 18.363 19.000 -0.006 0.000 0.822 365 A HN 0.485 nan 8.150 nan 0.000 0.444 366 L N -0.608 120.621 121.223 0.012 0.000 2.017 366 L HA -0.206 4.123 4.340 -0.018 0.000 0.208 366 L C 2.518 179.399 176.870 0.017 0.000 1.073 366 L CA 1.795 56.648 54.840 0.022 0.000 0.745 366 L CB -0.633 41.450 42.059 0.039 0.000 0.894 366 L HN 0.518 nan 8.230 nan 0.000 0.432 367 D N -0.293 120.115 120.400 0.012 0.000 2.116 367 D HA -0.287 4.342 4.640 -0.018 0.000 0.193 367 D C 2.148 178.452 176.300 0.007 0.000 0.998 367 D CA 1.656 55.662 54.000 0.010 0.000 0.836 367 D CB -0.009 40.793 40.800 0.003 0.000 0.951 367 D HN 0.243 nan 8.370 nan 0.000 0.449 368 Q N -0.312 119.489 119.800 0.003 0.000 1.993 368 Q HA -0.146 4.183 4.340 -0.018 0.000 0.202 368 Q C 2.427 178.430 176.000 0.005 0.000 0.984 368 Q CA 2.314 58.118 55.803 0.002 0.000 0.837 368 Q CB -0.161 28.576 28.738 -0.002 0.000 0.902 368 Q HN 0.381 nan 8.270 nan 0.000 0.423 369 V N -0.834 119.084 119.914 0.007 0.000 2.667 369 V HA 0.013 4.122 4.120 -0.018 0.000 0.252 369 V C 1.228 177.329 176.094 0.012 0.000 1.065 369 V CA 0.670 62.975 62.300 0.009 0.000 1.083 369 V CB -0.422 31.406 31.823 0.009 0.000 0.692 369 V HN 0.175 nan 8.190 nan 0.000 0.468 370 L N 2.263 123.495 121.223 0.015 0.000 2.505 370 L HA 0.327 4.656 4.340 -0.018 0.000 0.279 370 L C -0.258 176.621 176.870 0.016 0.000 1.211 370 L CA 0.264 55.115 54.840 0.018 0.000 1.059 370 L CB -0.005 42.068 42.059 0.024 0.000 1.340 370 L HN 0.217 nan 8.230 nan 0.000 0.447 371 V N 0.000 119.923 119.914 0.015 0.000 2.409 371 V HA 0.000 4.109 4.120 -0.018 0.000 0.244 371 V CA 0.000 62.308 62.300 0.013 0.000 1.235 371 V CB 0.000 31.829 31.823 0.010 0.000 1.184 371 V HN 0.000 nan 8.190 nan 0.000 0.556