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_C 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 0.000 177.306 177.300 0.011 0.000 1.155 5 P CA 0.000 63.103 63.100 0.005 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 6 R N 2.674 123.184 120.500 0.016 0.000 2.734 6 R HA 0.276 4.614 4.340 -0.005 0.000 0.266 6 R C -0.754 175.568 176.300 0.037 0.000 1.044 6 R CA 0.064 56.177 56.100 0.023 0.000 1.128 6 R CB 0.659 30.973 30.300 0.023 0.000 1.010 6 R HN 0.448 nan 8.270 nan 0.000 0.461 7 I N 2.890 123.486 120.570 0.044 0.000 2.310 7 I HA 0.078 4.245 4.170 -0.005 0.000 0.287 7 I C 0.048 176.224 176.117 0.098 0.000 1.073 7 I CA -0.520 60.822 61.300 0.070 0.000 1.216 7 I CB 1.101 39.129 38.000 0.047 0.000 1.415 7 I HN 0.550 nan 8.210 nan 0.000 0.480 8 S N 3.614 119.390 115.700 0.128 0.000 2.562 8 S HA 0.020 4.487 4.470 -0.005 0.000 0.281 8 S C 1.221 175.924 174.600 0.172 0.000 1.333 8 S CA -0.417 57.848 58.200 0.107 0.000 1.052 8 S CB 2.217 65.435 63.200 0.030 0.000 0.884 8 S HN 0.521 nan 8.310 nan 0.000 0.506 9 V N 2.157 122.135 119.914 0.107 0.000 2.427 9 V HA 0.081 4.198 4.120 -0.005 0.000 0.248 9 V C 0.739 176.933 176.094 0.166 0.000 1.051 9 V CA 2.117 64.480 62.300 0.105 0.000 1.048 9 V CB -0.290 31.549 31.823 0.028 0.000 0.666 9 V HN 0.935 nan 8.190 nan 0.000 0.456 10 A N -1.637 121.236 122.820 0.088 0.000 2.566 10 A HA 0.929 5.246 4.320 -0.005 0.000 0.292 10 A C -0.842 176.596 177.584 -0.244 0.000 1.112 10 A CA -0.011 52.037 52.037 0.019 0.000 0.707 10 A CB 1.918 20.986 19.000 0.112 0.000 1.302 10 A HN 1.273 nan 8.150 nan 0.000 0.409 11 A N 1.237 123.844 122.820 -0.355 0.000 2.573 11 A HA 0.757 5.074 4.320 -0.005 0.000 0.299 11 A C -3.252 174.209 177.584 -0.204 0.000 1.060 11 A CA -0.870 50.956 52.037 -0.351 0.000 0.736 11 A CB 0.738 19.392 19.000 -0.578 0.000 1.280 11 A HN 0.711 nan 8.150 nan 0.000 0.401 12 P HA 0.497 nan 4.420 nan 0.000 0.274 12 P C -0.679 176.584 177.300 -0.062 0.000 1.256 12 P CA -0.254 62.784 63.100 -0.102 0.000 0.795 12 P CB 0.794 32.423 31.700 -0.118 0.000 1.038 13 R N 1.301 121.780 120.500 -0.036 0.000 2.545 13 R HA 0.342 4.679 4.340 -0.005 0.000 0.289 13 R C -0.469 175.883 176.300 0.087 0.000 1.327 13 R CA -0.348 55.787 56.100 0.059 0.000 1.040 13 R CB -0.133 30.275 30.300 0.179 0.000 1.176 13 R HN 0.355 nan 8.270 nan 0.000 0.518 14 L N 4.673 125.908 121.223 0.019 0.000 2.583 14 L HA 0.203 4.541 4.340 -0.005 0.000 0.239 14 L C 0.348 177.215 176.870 -0.005 0.000 1.347 14 L CA -0.236 54.599 54.840 -0.009 0.000 1.246 14 L CB 0.033 42.060 42.059 -0.053 0.000 1.496 14 L HN 0.594 nan 8.230 nan 0.000 0.413 15 D N -0.982 119.440 120.400 0.037 0.000 2.358 15 D HA 0.114 4.751 4.640 -0.005 0.000 0.224 15 D C 0.838 177.108 176.300 -0.051 0.000 1.123 15 D CA -0.088 53.907 54.000 -0.008 0.000 0.833 15 D CB 0.615 41.418 40.800 0.004 0.000 0.946 15 D HN 0.297 nan 8.370 nan 0.000 0.505 16 G N 0.044 108.801 108.800 -0.071 0.000 3.247 16 G HA2 0.109 4.066 3.960 -0.005 0.000 0.163 16 G HA3 0.109 4.066 3.960 -0.005 0.000 0.163 16 G C 0.472 175.255 174.900 -0.194 0.000 1.206 16 G CA -0.560 44.467 45.100 -0.121 0.000 0.918 16 G HN 0.051 nan 8.290 nan 0.000 0.625 17 N N 0.329 118.830 118.700 -0.332 0.000 2.276 17 N HA 0.128 4.865 4.740 -0.005 0.000 0.212 17 N C 1.390 176.495 175.510 -0.675 0.000 1.127 17 N CA 0.025 52.739 53.050 -0.559 0.000 0.834 17 N CB 0.960 38.883 38.487 -0.940 0.000 1.014 17 N HN 0.415 nan 8.380 nan 0.000 0.491 18 E N 0.942 120.901 120.200 -0.402 0.000 2.033 18 E HA -0.147 4.201 4.350 -0.005 0.000 0.199 18 E C 1.902 178.362 176.600 -0.233 0.000 1.011 18 E CA 1.092 57.312 56.400 -0.300 0.000 0.815 18 E CB 0.005 29.589 29.700 -0.194 0.000 0.755 18 E HN 0.232 nan 8.360 nan 0.000 0.451 19 R N 0.632 121.027 120.500 -0.176 0.000 2.091 19 R HA -0.217 4.120 4.340 -0.005 0.000 0.238 19 R C 1.925 178.174 176.300 -0.084 0.000 1.136 19 R CA 2.000 58.034 56.100 -0.110 0.000 0.959 19 R CB -0.302 29.949 30.300 -0.082 0.000 0.856 19 R HN 0.243 nan 8.270 nan 0.000 0.437 20 D N -0.569 119.762 120.400 -0.116 0.000 2.117 20 D HA -0.208 4.430 4.640 -0.005 0.000 0.198 20 D C 1.606 177.987 176.300 0.135 0.000 0.982 20 D CA 1.339 55.333 54.000 -0.010 0.000 0.828 20 D CB -0.239 40.555 40.800 -0.010 0.000 0.967 20 D HN 0.237 nan 8.370 nan 0.000 0.464 21 Y N 0.295 120.546 120.300 -0.082 0.000 2.293 21 Y HA -0.019 4.527 4.550 -0.005 0.000 0.291 21 Y C 2.647 178.379 175.900 -0.279 0.000 1.137 21 Y CA 0.247 58.228 58.100 -0.199 0.000 1.202 21 Y CB -0.922 37.205 38.460 -0.554 0.000 0.990 21 Y HN -0.027 nan 8.280 nan 0.000 0.537 22 V N -0.065 119.809 119.914 -0.065 0.000 2.307 22 V HA -0.280 3.838 4.120 -0.005 0.000 0.245 22 V C 2.486 178.593 176.094 0.022 0.000 1.045 22 V CA 1.427 63.688 62.300 -0.064 0.000 1.024 22 V CB -0.901 30.875 31.823 -0.077 0.000 0.651 22 V HN 0.305 nan 8.190 nan 0.000 0.449 23 L N -0.044 121.202 121.223 0.038 0.000 2.127 23 L HA -0.234 4.103 4.340 -0.005 0.000 0.211 23 L C 2.617 179.549 176.870 0.104 0.000 1.089 23 L CA 1.934 56.808 54.840 0.056 0.000 0.757 23 L CB -0.513 41.573 42.059 0.046 0.000 0.899 23 L HN 0.480 nan 8.230 nan 0.000 0.434 24 E N -0.387 119.914 120.200 0.168 0.000 2.118 24 E HA -0.248 4.099 4.350 -0.005 0.000 0.195 24 E C 2.306 179.058 176.600 0.253 0.000 0.992 24 E CA 1.779 58.322 56.400 0.239 0.000 0.804 24 E CB 0.015 29.941 29.700 0.377 0.000 0.741 24 E HN 0.562 nan 8.360 nan 0.000 0.458 25 C N 0.603 120.055 119.300 0.253 0.000 2.466 25 C HA -0.071 4.386 4.460 -0.005 0.000 0.278 25 C C 2.607 177.676 174.990 0.131 0.000 1.288 25 C CA 0.393 59.560 59.018 0.249 0.000 1.722 25 C CB -0.636 27.222 27.740 0.197 0.000 2.017 25 C HN 0.547 nan 8.230 nan 0.000 0.488 26 M N 1.027 120.676 119.600 0.081 0.000 2.117 26 M HA -0.099 4.378 4.480 -0.005 0.000 0.262 26 M C 1.600 177.912 176.300 0.020 0.000 1.065 26 M CA 1.639 56.958 55.300 0.033 0.000 1.114 26 M CB -1.539 31.075 32.600 0.022 0.000 1.361 26 M HN 0.369 nan 8.290 nan 0.000 0.408 27 D N 0.209 120.638 120.400 0.048 0.000 2.183 27 D HA -0.070 4.567 4.640 -0.005 0.000 0.203 27 D C 1.973 178.290 176.300 0.027 0.000 0.969 27 D CA 1.846 55.867 54.000 0.036 0.000 0.842 27 D CB -0.197 40.635 40.800 0.054 0.000 0.957 27 D HN 0.478 nan 8.370 nan 0.000 0.484 28 T N -2.368 112.223 114.554 0.061 0.000 3.081 28 T HA -0.013 4.335 4.350 -0.005 0.000 0.250 28 T C 1.214 175.799 174.700 -0.193 0.000 1.100 28 T CA 1.161 63.295 62.100 0.057 0.000 1.038 28 T CB -0.163 68.878 68.868 0.289 0.000 0.962 28 T HN 0.150 nan 8.240 nan 0.000 0.516 29 T N -2.556 111.883 114.554 -0.192 0.000 4.712 29 T HA -0.200 4.147 4.350 -0.005 0.000 0.304 29 T C -0.300 174.062 174.700 -0.564 0.000 1.250 29 T CA 0.681 62.573 62.100 -0.347 0.000 2.371 29 T CB -2.892 65.733 68.868 -0.405 0.000 1.829 29 T HN 0.733 nan 8.240 nan 0.000 0.953 30 W N 1.690 123.028 121.300 0.064 0.000 2.120 30 W HA 0.636 5.292 4.660 -0.006 0.000 0.371 30 W C 1.591 178.162 176.519 0.087 0.000 0.865 30 W CA -0.864 56.523 57.345 0.071 0.000 1.529 30 W CB 0.089 29.592 29.460 0.071 0.000 1.623 30 W HN 0.578 nan 8.180 nan 0.000 0.325 31 I N -1.571 119.100 120.570 0.168 0.000 4.057 31 I HA 0.268 4.436 4.170 -0.005 0.000 0.334 31 I C 1.154 177.358 176.117 0.145 0.000 1.308 31 I CA -0.014 61.365 61.300 0.132 0.000 1.125 31 I CB 0.158 38.189 38.000 0.052 0.000 1.034 31 I HN 0.043 nan 8.210 nan 0.000 0.401 32 S N 1.179 116.994 115.700 0.192 0.000 2.552 32 S HA 0.293 4.760 4.470 -0.005 0.000 0.271 32 S C 1.156 175.866 174.600 0.184 0.000 1.168 32 S CA 0.129 58.435 58.200 0.177 0.000 1.026 32 S CB 0.726 64.044 63.200 0.196 0.000 1.120 32 S HN 0.509 nan 8.310 nan 0.000 0.514 33 S N 0.389 116.186 115.700 0.161 0.000 2.677 33 S HA 0.370 4.837 4.470 -0.005 0.000 0.246 33 S C -0.360 174.319 174.600 0.132 0.000 1.005 33 S CA -0.485 57.801 58.200 0.143 0.000 1.062 33 S CB -0.222 63.054 63.200 0.126 0.000 0.778 33 S HN 0.389 nan 8.310 nan 0.000 0.461 34 V N 0.903 120.914 119.914 0.161 0.000 2.524 34 V HA 0.812 4.930 4.120 -0.005 0.000 0.297 34 V C 0.003 176.148 176.094 0.085 0.000 1.035 34 V CA 0.417 62.773 62.300 0.095 0.000 0.867 34 V CB 1.198 33.067 31.823 0.077 0.000 1.004 34 V HN 0.694 nan 8.190 nan 0.000 0.426 35 G N 4.821 113.612 108.800 -0.015 0.000 2.387 35 G HA2 0.366 4.323 3.960 -0.005 0.000 0.294 35 G HA3 0.366 4.323 3.960 -0.005 0.000 0.294 35 G C -0.492 174.360 174.900 -0.080 0.000 1.509 35 G CA -0.775 44.290 45.100 -0.058 0.000 0.806 35 G HN 0.509 nan 8.290 nan 0.000 0.546 36 R N -0.073 120.313 120.500 -0.191 0.000 2.235 36 R HA 0.239 4.576 4.340 -0.005 0.000 0.213 36 R C 2.004 178.198 176.300 -0.177 0.000 1.059 36 R CA 0.854 56.821 56.100 -0.223 0.000 0.997 36 R CB -0.432 29.665 30.300 -0.338 0.000 0.884 36 R HN 0.479 nan 8.270 nan 0.000 0.462 37 F N -0.071 119.863 119.950 -0.028 0.000 2.234 37 F HA -0.071 4.453 4.527 -0.005 0.000 0.299 37 F C 1.836 177.679 175.800 0.071 0.000 1.087 37 F CA 0.868 58.859 58.000 -0.014 0.000 1.340 37 F CB -0.336 38.649 39.000 -0.024 0.000 1.031 37 F HN -0.062 nan 8.300 nan 0.000 0.500 38 I N -0.623 120.091 120.570 0.241 0.000 2.163 38 I HA -0.300 3.867 4.170 -0.005 0.000 0.243 38 I C 2.205 178.420 176.117 0.163 0.000 1.085 38 I CA 1.220 62.649 61.300 0.215 0.000 1.347 38 I CB -0.759 37.330 38.000 0.150 0.000 1.044 38 I HN -0.092 nan 8.210 nan 0.000 0.408 39 V N 0.359 120.327 119.914 0.089 0.000 2.358 39 V HA -0.242 3.876 4.120 -0.005 0.000 0.246 39 V C 2.302 178.440 176.094 0.073 0.000 1.047 39 V CA 1.825 64.157 62.300 0.053 0.000 1.035 39 V CB -0.847 30.977 31.823 0.001 0.000 0.658 39 V HN 0.425 nan 8.190 nan 0.000 0.452 40 E N -0.317 119.931 120.200 0.080 0.000 2.072 40 E HA -0.196 4.151 4.350 -0.005 0.000 0.191 40 E C 2.082 178.809 176.600 0.211 0.000 0.985 40 E CA 1.414 57.871 56.400 0.096 0.000 0.801 40 E CB -0.235 29.488 29.700 0.038 0.000 0.750 40 E HN 0.565 nan 8.360 nan 0.000 0.452 41 F N 2.488 122.482 119.950 0.073 0.000 2.134 41 F HA -0.140 4.384 4.527 -0.006 0.000 0.299 41 F C 1.794 177.652 175.800 0.097 0.000 1.097 41 F CA 1.451 59.492 58.000 0.070 0.000 1.264 41 F CB -0.278 38.741 39.000 0.032 0.000 1.001 41 F HN -0.051 nan 8.300 nan 0.000 0.479 42 E N 0.312 120.506 120.200 -0.010 0.000 2.038 42 E HA -0.245 4.102 4.350 -0.005 0.000 0.195 42 E C 2.219 178.846 176.600 0.044 0.000 1.000 42 E CA 1.667 58.018 56.400 -0.080 0.000 0.803 42 E CB -0.260 29.432 29.700 -0.013 0.000 0.750 42 E HN 0.414 nan 8.360 nan 0.000 0.448 43 K N 0.441 120.885 120.400 0.074 0.000 2.063 43 K HA -0.134 4.183 4.320 -0.005 0.000 0.208 43 K C 2.244 178.903 176.600 0.098 0.000 1.048 43 K CA 1.123 57.455 56.287 0.075 0.000 0.928 43 K CB -0.181 32.355 32.500 0.059 0.000 0.713 43 K HN 0.064 nan 8.250 nan 0.000 0.442 44 A N 1.012 123.916 122.820 0.139 0.000 1.898 44 A HA -0.162 4.155 4.320 -0.005 0.000 0.216 44 A C 1.992 179.681 177.584 0.175 0.000 1.181 44 A CA 1.075 53.209 52.037 0.161 0.000 0.620 44 A CB -0.643 18.489 19.000 0.219 0.000 0.819 44 A HN 0.288 nan 8.150 nan 0.000 0.442 45 F N 0.858 120.809 119.950 0.001 0.000 2.102 45 F HA -0.081 4.444 4.527 -0.003 0.000 0.298 45 F C 2.603 178.417 175.800 0.022 0.000 1.105 45 F CA 1.154 59.127 58.000 -0.045 0.000 1.239 45 F CB -0.444 38.387 39.000 -0.281 0.000 0.991 45 F HN 0.254 nan 8.300 nan 0.000 0.474 46 A N -0.012 122.897 122.820 0.147 0.000 1.883 46 A HA -0.226 4.091 4.320 -0.005 0.000 0.217 46 A C 1.947 179.530 177.584 -0.001 0.000 1.186 46 A CA 2.148 54.231 52.037 0.077 0.000 0.624 46 A CB -1.081 17.966 19.000 0.078 0.000 0.822 46 A HN 0.425 nan 8.150 nan 0.000 0.444 47 D N -1.748 118.665 120.400 0.022 0.000 2.117 47 D HA -0.164 4.474 4.640 -0.005 0.000 0.197 47 D C 1.676 177.978 176.300 0.003 0.000 0.987 47 D CA 1.570 55.577 54.000 0.012 0.000 0.829 47 D CB -0.529 40.293 40.800 0.037 0.000 0.961 47 D HN 0.605 nan 8.370 nan 0.000 0.460 48 Y N 0.620 120.831 120.300 -0.147 0.000 2.274 48 Y HA -0.218 4.329 4.550 -0.005 0.000 0.290 48 Y C 2.013 177.772 175.900 -0.235 0.000 1.145 48 Y CA 1.008 58.991 58.100 -0.195 0.000 1.203 48 Y CB -0.134 38.161 38.460 -0.276 0.000 0.984 48 Y HN 0.005 nan 8.280 nan 0.000 0.533 49 C N -0.205 118.942 119.300 -0.254 0.000 2.563 49 C HA 0.368 4.825 4.460 -0.005 0.000 0.268 49 C C 1.659 176.566 174.990 -0.138 0.000 1.365 49 C CA 0.804 59.676 59.018 -0.243 0.000 1.754 49 C CB -1.013 26.633 27.740 -0.157 0.000 1.932 49 C HN 0.856 nan 8.230 nan 0.000 0.536 50 G N 1.278 110.013 108.800 -0.109 0.000 2.248 50 G HA2 -0.094 3.863 3.960 -0.005 0.000 0.263 50 G HA3 -0.094 3.863 3.960 -0.005 0.000 0.263 50 G C -0.169 174.710 174.900 -0.034 0.000 1.082 50 G CA 0.495 45.554 45.100 -0.068 0.000 0.863 50 G HN 1.078 nan 8.290 nan 0.000 0.495 51 V N -3.827 116.075 119.914 -0.020 0.000 3.126 51 V HA 0.814 4.932 4.120 -0.005 0.000 0.314 51 V C 1.276 177.344 176.094 -0.044 0.000 1.138 51 V CA -0.158 62.140 62.300 -0.002 0.000 1.034 51 V CB 1.805 33.663 31.823 0.058 0.000 1.075 51 V HN 0.186 nan 8.190 nan 0.000 0.442 52 K N -0.662 119.670 120.400 -0.112 0.000 2.076 52 K HA 0.132 4.449 4.320 -0.005 0.000 0.204 52 K C 0.480 176.847 176.600 -0.387 0.000 1.051 52 K CA 0.869 56.966 56.287 -0.317 0.000 0.949 52 K CB 0.034 32.190 32.500 -0.573 0.000 0.726 52 K HN 0.879 nan 8.250 nan 0.000 0.443 53 H N -1.308 117.796 119.070 0.058 0.000 2.679 53 H HA 0.582 5.136 4.556 -0.004 0.000 0.367 53 H C -1.256 174.125 175.328 0.089 0.000 1.162 53 H CA -0.785 55.300 56.048 0.061 0.000 1.181 53 H CB 2.042 31.835 29.762 0.052 0.000 1.693 53 H HN 0.165 nan 8.280 nan 0.000 0.538 54 A N 2.469 125.412 122.820 0.205 0.000 2.381 54 A HA 0.572 4.889 4.320 -0.005 0.000 0.299 54 A C -1.154 176.479 177.584 0.082 0.000 1.049 54 A CA -0.561 51.568 52.037 0.153 0.000 0.715 54 A CB 0.689 19.784 19.000 0.158 0.000 1.222 54 A HN 0.443 nan 8.150 nan 0.000 0.428 55 I N 2.172 122.776 120.570 0.057 0.000 2.420 55 I HA 0.516 4.683 4.170 -0.005 0.000 0.282 55 I C 0.638 176.760 176.117 0.008 0.000 1.019 55 I CA -0.122 61.201 61.300 0.038 0.000 1.130 55 I CB 1.742 39.773 38.000 0.052 0.000 1.262 55 I HN 0.725 nan 8.210 nan 0.000 0.454 56 A N 5.193 128.013 122.820 -0.001 0.000 2.440 56 A HA 0.615 4.933 4.320 -0.005 0.000 0.251 56 A C -0.186 177.440 177.584 0.070 0.000 1.089 56 A CA -0.057 51.990 52.037 0.016 0.000 0.779 56 A CB 0.131 19.161 19.000 0.050 0.000 1.022 56 A HN 0.793 nan 8.150 nan 0.000 0.492 57 C N 1.077 120.421 119.300 0.074 0.000 2.913 57 C HA 0.416 4.873 4.460 -0.005 0.000 0.322 57 C C 1.580 176.622 174.990 0.086 0.000 1.292 57 C CA -0.407 58.651 59.018 0.067 0.000 1.649 57 C CB 1.971 29.699 27.740 -0.021 0.000 2.139 57 C HN 1.018 nan 8.230 nan 0.000 0.475 58 N N 1.039 119.786 118.700 0.079 0.000 2.512 58 N HA -0.049 4.689 4.740 -0.005 0.000 0.183 58 N C -0.217 175.327 175.510 0.056 0.000 1.073 58 N CA 0.663 53.767 53.050 0.091 0.000 0.911 58 N CB -0.597 37.961 38.487 0.119 0.000 0.964 58 N HN 0.913 nan 8.380 nan 0.000 0.447 59 N N -4.279 114.410 118.700 -0.017 0.000 3.185 59 N HA 0.364 5.102 4.740 -0.005 0.000 0.238 59 N C 0.401 175.840 175.510 -0.118 0.000 1.451 59 N CA -0.486 52.544 53.050 -0.033 0.000 0.888 59 N CB 0.553 39.037 38.487 -0.005 0.000 1.413 59 N HN -0.153 nan 8.380 nan 0.000 0.511 60 G N -1.230 107.484 108.800 -0.143 0.000 2.598 60 G HA2 -0.087 3.870 3.960 -0.005 0.000 0.215 60 G HA3 -0.087 3.870 3.960 -0.005 0.000 0.215 60 G C 0.564 175.368 174.900 -0.160 0.000 1.131 60 G CA 1.209 46.194 45.100 -0.191 0.000 0.785 60 G HN 0.588 nan 8.290 nan 0.000 0.539 61 T N 1.037 115.515 114.554 -0.126 0.000 2.770 61 T HA -0.116 4.231 4.350 -0.005 0.000 0.258 61 T C 2.856 177.474 174.700 -0.137 0.000 1.039 61 T CA 1.905 63.953 62.100 -0.087 0.000 1.143 61 T CB -0.552 68.309 68.868 -0.012 0.000 0.866 61 T HN 0.508 nan 8.240 nan 0.000 0.428 62 T N 0.914 115.299 114.554 -0.281 0.000 2.962 62 T HA 0.115 4.463 4.350 -0.005 0.000 0.270 62 T C 2.167 176.583 174.700 -0.473 0.000 1.088 62 T CA 0.968 62.674 62.100 -0.656 0.000 1.127 62 T CB -0.440 67.721 68.868 -1.180 0.000 0.883 62 T HN 0.305 nan 8.240 nan 0.000 0.493 63 A N 1.579 124.242 122.820 -0.263 0.000 1.873 63 A HA 0.213 4.530 4.320 -0.005 0.000 0.215 63 A C 2.377 179.894 177.584 -0.111 0.000 1.186 63 A CA 1.121 53.064 52.037 -0.157 0.000 0.616 63 A CB -0.854 18.060 19.000 -0.143 0.000 0.823 63 A HN 0.508 nan 8.150 nan 0.000 0.442 64 L N -1.526 119.628 121.223 -0.115 0.000 2.017 64 L HA -0.210 4.128 4.340 -0.005 0.000 0.208 64 L C 2.631 179.500 176.870 -0.003 0.000 1.073 64 L CA 1.842 56.631 54.840 -0.086 0.000 0.745 64 L CB -0.678 41.308 42.059 -0.121 0.000 0.894 64 L HN 0.673 nan 8.230 nan 0.000 0.432 65 H N -0.312 118.694 119.070 -0.106 0.000 2.289 65 H HA -0.265 4.287 4.556 -0.006 0.000 0.296 65 H C 2.304 177.623 175.328 -0.014 0.000 1.091 65 H CA 1.891 57.921 56.048 -0.029 0.000 1.274 65 H CB 0.168 29.917 29.762 -0.020 0.000 1.364 65 H HN 0.195 nan 8.280 nan 0.000 0.490 66 L N 1.047 122.239 121.223 -0.051 0.000 2.017 66 L HA -0.123 4.214 4.340 -0.005 0.000 0.208 66 L C 2.703 179.594 176.870 0.035 0.000 1.073 66 L CA 1.964 56.801 54.840 -0.005 0.000 0.745 66 L CB -0.972 41.142 42.059 0.092 0.000 0.894 66 L HN 0.391 nan 8.230 nan 0.000 0.432 67 A N -0.265 122.564 122.820 0.016 0.000 1.873 67 A HA -0.230 4.087 4.320 -0.005 0.000 0.218 67 A C 2.264 179.861 177.584 0.021 0.000 1.193 67 A CA 2.330 54.374 52.037 0.012 0.000 0.629 67 A CB -1.124 17.866 19.000 -0.016 0.000 0.826 67 A HN 0.520 nan 8.150 nan 0.000 0.447 68 L N -0.631 120.608 121.223 0.027 0.000 2.046 68 L HA -0.174 4.163 4.340 -0.005 0.000 0.208 68 L C 2.527 179.438 176.870 0.069 0.000 1.077 68 L CA 1.231 56.097 54.840 0.042 0.000 0.747 68 L CB -0.628 41.469 42.059 0.063 0.000 0.896 68 L HN 0.263 nan 8.230 nan 0.000 0.432 69 V N 0.014 119.981 119.914 0.089 0.000 2.427 69 V HA -0.227 3.890 4.120 -0.005 0.000 0.248 69 V C 2.704 178.846 176.094 0.081 0.000 1.051 69 V CA 1.646 64.011 62.300 0.108 0.000 1.048 69 V CB -0.759 31.148 31.823 0.141 0.000 0.666 69 V HN 0.470 nan 8.190 nan 0.000 0.456 70 A N -0.729 122.133 122.820 0.069 0.000 2.019 70 A HA -0.140 4.177 4.320 -0.005 0.000 0.219 70 A C 2.115 179.720 177.584 0.034 0.000 1.164 70 A CA 1.561 53.628 52.037 0.050 0.000 0.644 70 A CB -0.472 18.555 19.000 0.044 0.000 0.805 70 A HN 0.509 nan 8.150 nan 0.000 0.449 71 M N -1.212 118.408 119.600 0.033 0.000 2.659 71 M HA 0.112 4.589 4.480 -0.005 0.000 0.243 71 M C 1.380 177.695 176.300 0.025 0.000 1.111 71 M CA 0.826 56.140 55.300 0.023 0.000 1.070 71 M CB 0.011 32.621 32.600 0.016 0.000 1.525 71 M HN 0.650 nan 8.290 nan 0.000 0.517 72 G N 1.006 109.827 108.800 0.034 0.000 2.157 72 G HA2 -0.195 3.763 3.960 -0.005 0.000 0.248 72 G HA3 -0.195 3.763 3.960 -0.005 0.000 0.248 72 G C 0.040 174.962 174.900 0.037 0.000 0.979 72 G CA -0.547 44.573 45.100 0.033 0.000 0.650 72 G HN 0.335 nan 8.290 nan 0.000 0.529 73 I N 1.742 122.338 120.570 0.043 0.000 2.598 73 I HA 0.505 4.673 4.170 -0.005 0.000 0.284 73 I C 1.199 177.354 176.117 0.063 0.000 1.140 73 I CA 0.868 62.194 61.300 0.043 0.000 1.420 73 I CB 0.100 38.124 38.000 0.041 0.000 1.387 73 I HN 0.402 nan 8.210 nan 0.000 0.553 74 G N 7.608 116.439 108.800 0.051 0.000 2.731 74 G HA2 0.562 4.519 3.960 -0.005 0.000 0.309 74 G HA3 0.562 4.519 3.960 -0.005 0.000 0.309 74 G C -3.201 171.728 174.900 0.048 0.000 1.273 74 G CA -0.841 44.296 45.100 0.062 0.000 0.798 74 G HN 0.269 nan 8.290 nan 0.000 0.509 75 P HA 0.287 nan 4.420 nan 0.000 0.265 75 P C 0.888 178.204 177.300 0.028 0.000 1.193 75 P CA 1.985 65.109 63.100 0.039 0.000 0.765 75 P CB 0.948 32.671 31.700 0.037 0.000 0.823 76 G N 1.619 110.433 108.800 0.024 0.000 2.199 76 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.254 76 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.254 76 G C -0.002 174.904 174.900 0.011 0.000 0.982 76 G CA -0.207 44.903 45.100 0.017 0.000 0.632 76 G HN 0.496 nan 8.290 nan 0.000 0.529 77 D N 0.639 121.046 120.400 0.012 0.000 2.332 77 D HA 0.613 5.250 4.640 -0.005 0.000 0.252 77 D C 0.323 176.619 176.300 -0.007 0.000 1.050 77 D CA -0.130 53.872 54.000 0.003 0.000 0.970 77 D CB 1.080 41.884 40.800 0.007 0.000 1.141 77 D HN 0.432 nan 8.370 nan 0.000 0.485 78 E N -0.092 120.096 120.200 -0.020 0.000 2.212 78 E HA 0.542 4.889 4.350 -0.005 0.000 0.268 78 E C -1.140 175.430 176.600 -0.050 0.000 0.902 78 E CA -0.867 55.511 56.400 -0.036 0.000 0.779 78 E CB 2.364 32.039 29.700 -0.041 0.000 1.172 78 E HN 0.012 nan 8.360 nan 0.000 0.409 79 V N 4.206 124.078 119.914 -0.070 0.000 2.531 79 V HA 0.337 4.454 4.120 -0.005 0.000 0.301 79 V C -0.238 175.790 176.094 -0.109 0.000 1.034 79 V CA -0.707 61.541 62.300 -0.086 0.000 0.865 79 V CB 1.500 33.265 31.823 -0.096 0.000 0.995 79 V HN 0.619 nan 8.190 nan 0.000 0.424 80 I N 5.257 125.764 120.570 -0.105 0.000 2.452 80 I HA 0.383 4.550 4.170 -0.005 0.000 0.287 80 I C -0.527 175.509 176.117 -0.134 0.000 1.079 80 I CA 0.019 61.250 61.300 -0.116 0.000 1.387 80 I CB 0.907 38.846 38.000 -0.102 0.000 1.404 80 I HN 0.286 nan 8.210 nan 0.000 0.522 81 V N 7.492 127.315 119.914 -0.153 0.000 2.733 81 V HA 0.325 4.442 4.120 -0.005 0.000 0.306 81 V C -2.460 173.538 176.094 -0.160 0.000 1.084 81 V CA -1.879 60.316 62.300 -0.175 0.000 0.905 81 V CB 2.044 33.731 31.823 -0.227 0.000 1.010 81 V HN 0.529 nan 8.190 nan 0.000 0.424 82 P HA 0.098 nan 4.420 nan 0.000 0.268 82 P C 0.857 178.099 177.300 -0.097 0.000 1.205 82 P CA 0.311 63.351 63.100 -0.100 0.000 0.771 82 P CB 0.838 32.490 31.700 -0.080 0.000 0.858 83 S N 2.677 118.349 115.700 -0.046 0.000 2.423 83 S HA -0.092 4.375 4.470 -0.005 0.000 0.231 83 S C 0.862 175.486 174.600 0.039 0.000 1.014 83 S CA 0.411 58.617 58.200 0.011 0.000 0.965 83 S CB -0.608 62.680 63.200 0.148 0.000 0.785 83 S HN 0.349 nan 8.310 nan 0.000 0.495 84 L N 2.481 123.739 121.223 0.058 0.000 2.334 84 L HA 0.508 4.845 4.340 -0.005 0.000 0.286 84 L C -0.039 176.856 176.870 0.041 0.000 1.108 84 L CA 0.590 55.498 54.840 0.113 0.000 0.875 84 L CB 0.124 42.285 42.059 0.169 0.000 1.246 84 L HN 0.223 nan 8.230 nan 0.000 0.439 85 T N 2.512 117.021 114.554 -0.075 0.000 2.658 85 T HA 0.210 4.558 4.350 -0.005 0.000 0.305 85 T C -1.610 172.543 174.700 -0.911 0.000 1.551 85 T CA -0.542 61.334 62.100 -0.372 0.000 0.985 85 T CB 0.141 68.826 68.868 -0.304 0.000 1.731 85 T HN 0.164 nan 8.240 nan 0.000 0.486 86 Y N 2.153 121.673 120.300 -1.301 0.000 2.377 86 Y HA 0.421 4.967 4.550 -0.006 0.000 0.330 86 Y C 1.598 177.183 175.900 -0.524 0.000 1.108 86 Y CA -0.545 56.894 58.100 -1.102 0.000 1.308 86 Y CB 0.341 38.327 38.460 -0.790 0.000 1.216 86 Y HN 0.666 nan 8.280 nan 0.000 0.518 87 I N 4.686 124.669 120.570 -0.978 0.000 2.381 87 I HA -0.365 3.802 4.170 -0.005 0.000 0.255 87 I C 1.990 177.796 176.117 -0.517 0.000 1.140 87 I CA 1.779 62.707 61.300 -0.621 0.000 1.404 87 I CB -0.132 37.590 38.000 -0.464 0.000 1.075 87 I HN 0.904 nan 8.210 nan 0.000 0.433 88 A N -0.424 122.060 122.820 -0.561 0.000 1.978 88 A HA -0.213 4.105 4.320 -0.005 0.000 0.220 88 A C 2.363 179.777 177.584 -0.284 0.000 1.170 88 A CA 2.061 53.938 52.037 -0.267 0.000 0.636 88 A CB -0.691 18.313 19.000 0.007 0.000 0.810 88 A HN 0.512 nan 8.150 nan 0.000 0.448 89 S N -0.127 115.402 115.700 -0.285 0.000 2.370 89 S HA -0.084 4.384 4.470 -0.005 0.000 0.226 89 S C 2.226 176.628 174.600 -0.331 0.000 1.033 89 S CA 1.378 59.406 58.200 -0.286 0.000 1.011 89 S CB -0.378 62.649 63.200 -0.289 0.000 0.852 89 S HN 0.821 nan 8.310 nan 0.000 0.457 90 A N 1.855 124.437 122.820 -0.397 0.000 1.935 90 A HA 0.036 4.353 4.320 -0.005 0.000 0.214 90 A C 1.821 179.151 177.584 -0.423 0.000 1.178 90 A CA 0.979 52.712 52.037 -0.507 0.000 0.640 90 A CB -0.690 17.794 19.000 -0.861 0.000 0.825 90 A HN 0.570 nan 8.150 nan 0.000 0.447 91 N N 0.807 119.287 118.700 -0.366 0.000 2.149 91 N HA -0.189 4.548 4.740 -0.005 0.000 0.188 91 N C 2.012 176.889 175.510 -1.055 0.000 1.019 91 N CA 1.561 54.299 53.050 -0.520 0.000 0.857 91 N CB -0.156 38.022 38.487 -0.516 0.000 0.997 91 N HN 0.638 nan 8.380 nan 0.000 0.426 92 S N 0.549 115.785 115.700 -0.773 0.000 2.370 92 S HA -0.116 4.351 4.470 -0.005 0.000 0.226 92 S C 2.098 176.474 174.600 -0.373 0.000 1.033 92 S CA 1.117 58.941 58.200 -0.626 0.000 1.011 92 S CB -0.808 62.230 63.200 -0.269 0.000 0.852 92 S HN 0.064 nan 8.310 nan 0.000 0.457 93 V N 2.222 121.963 119.914 -0.287 0.000 2.343 93 V HA -0.155 3.962 4.120 -0.005 0.000 0.247 93 V C 2.886 178.918 176.094 -0.103 0.000 1.051 93 V CA 2.220 64.428 62.300 -0.154 0.000 1.036 93 V CB -1.621 30.107 31.823 -0.160 0.000 0.654 93 V HN 0.587 nan 8.190 nan 0.000 0.451 94 T N -0.660 113.810 114.554 -0.140 0.000 2.720 94 T HA -0.201 4.146 4.350 -0.005 0.000 0.268 94 T C 1.815 176.551 174.700 0.059 0.000 1.037 94 T CA 1.769 63.866 62.100 -0.005 0.000 1.144 94 T CB -0.406 68.495 68.868 0.055 0.000 0.864 94 T HN 0.425 nan 8.240 nan 0.000 0.444 95 Y N 0.885 121.131 120.300 -0.090 0.000 2.228 95 Y HA -0.177 4.376 4.550 0.004 0.000 0.285 95 Y C 2.813 178.702 175.900 -0.018 0.000 1.178 95 Y CA -0.427 57.565 58.100 -0.180 0.000 1.202 95 Y CB -1.623 36.454 38.460 -0.637 0.000 0.974 95 Y HN 0.319 nan 8.280 nan 0.000 0.527 96 C N -1.163 118.257 119.300 0.200 0.000 2.500 96 C HA 0.333 4.791 4.460 -0.005 0.000 0.273 96 C C 2.162 177.237 174.990 0.141 0.000 1.428 96 C CA 0.876 60.022 59.018 0.213 0.000 1.766 96 C CB -0.966 26.873 27.740 0.166 0.000 1.817 96 C HN 0.837 nan 8.230 nan 0.000 0.543 97 G N 0.034 108.900 108.800 0.110 0.000 2.141 97 G HA2 0.006 3.963 3.960 -0.005 0.000 0.231 97 G HA3 0.006 3.963 3.960 -0.005 0.000 0.231 97 G C 0.072 175.009 174.900 0.061 0.000 0.984 97 G CA 0.239 45.388 45.100 0.082 0.000 0.660 97 G HN 0.872 nan 8.290 nan 0.000 0.525 98 A N -0.562 122.290 122.820 0.053 0.000 2.252 98 A HA 0.862 5.180 4.320 -0.005 0.000 0.305 98 A C 0.443 178.040 177.584 0.021 0.000 1.097 98 A CA 0.573 52.627 52.037 0.029 0.000 0.849 98 A CB 0.849 19.858 19.000 0.015 0.000 1.142 98 A HN 0.717 nan 8.150 nan 0.000 0.499 99 T N 2.658 117.214 114.554 0.004 0.000 2.770 99 T HA 0.527 4.874 4.350 -0.005 0.000 0.283 99 T C -2.689 171.979 174.700 -0.053 0.000 0.988 99 T CA -0.770 61.332 62.100 0.003 0.000 0.957 99 T CB 1.212 70.085 68.868 0.010 0.000 0.930 99 T HN 0.361 nan 8.240 nan 0.000 0.443 100 P HA 0.305 nan 4.420 nan 0.000 0.275 100 P C -1.004 176.206 177.300 -0.150 0.000 1.227 100 P CA -0.425 62.568 63.100 -0.178 0.000 0.781 100 P CB 0.659 32.161 31.700 -0.330 0.000 0.906 101 V N 4.894 124.721 119.914 -0.144 0.000 2.349 101 V HA 0.235 4.352 4.120 -0.005 0.000 0.284 101 V C 0.182 176.191 176.094 -0.141 0.000 1.014 101 V CA -0.532 61.693 62.300 -0.125 0.000 0.826 101 V CB 0.839 32.601 31.823 -0.101 0.000 1.009 101 V HN 0.387 nan 8.190 nan 0.000 0.431 102 L N 4.886 126.018 121.223 -0.152 0.000 2.397 102 L HA 0.571 4.909 4.340 -0.005 0.000 0.271 102 L C -0.001 176.792 176.870 -0.128 0.000 1.148 102 L CA -0.097 54.654 54.840 -0.149 0.000 0.825 102 L CB 1.328 43.296 42.059 -0.152 0.000 1.117 102 L HN 0.451 nan 8.230 nan 0.000 0.456 103 V N 1.986 121.833 119.914 -0.112 0.000 2.876 103 V HA 0.389 4.506 4.120 -0.005 0.000 0.312 103 V C -0.612 175.440 176.094 -0.071 0.000 1.085 103 V CA -0.638 61.606 62.300 -0.092 0.000 0.945 103 V CB 2.327 34.100 31.823 -0.083 0.000 1.017 103 V HN 0.743 nan 8.190 nan 0.000 0.428 104 D N 2.803 123.167 120.400 -0.060 0.000 2.360 104 D HA 0.264 4.902 4.640 -0.005 0.000 0.242 104 D C -0.119 176.176 176.300 -0.009 0.000 1.184 104 D CA 0.289 54.271 54.000 -0.030 0.000 0.930 104 D CB 1.098 41.880 40.800 -0.030 0.000 1.161 104 D HN 0.913 nan 8.370 nan 0.000 0.447 105 N N -0.419 118.294 118.700 0.022 0.000 2.592 105 N HA 0.220 4.957 4.740 -0.005 0.000 0.292 105 N C -0.895 174.628 175.510 0.021 0.000 1.260 105 N CA -0.862 52.209 53.050 0.034 0.000 0.910 105 N CB 0.843 39.383 38.487 0.087 0.000 1.257 105 N HN 0.124 nan 8.380 nan 0.000 0.569 106 D N -0.679 119.727 120.400 0.010 0.000 2.308 106 D HA 0.144 4.781 4.640 -0.005 0.000 0.251 106 D C -1.545 174.706 176.300 -0.081 0.000 1.127 106 D CA -1.931 52.050 54.000 -0.032 0.000 0.876 106 D CB 1.216 41.997 40.800 -0.031 0.000 1.176 106 D HN 0.406 nan 8.370 nan 0.000 0.446 107 P HA -0.027 nan 4.420 nan 0.000 0.230 107 P C 0.966 178.090 177.300 -0.294 0.000 1.158 107 P CA 0.731 63.751 63.100 -0.134 0.000 0.769 107 P CB 0.631 32.281 31.700 -0.085 0.000 0.807 108 R N -0.578 119.734 120.500 -0.313 0.000 2.119 108 R HA 0.061 4.398 4.340 -0.005 0.000 0.202 108 R C 2.319 178.343 176.300 -0.461 0.000 1.114 108 R CA 1.648 57.531 56.100 -0.362 0.000 1.089 108 R CB -0.666 29.463 30.300 -0.285 0.000 1.000 108 R HN 0.190 nan 8.270 nan 0.000 0.487 109 T N -2.253 112.160 114.554 -0.234 0.000 3.081 109 T HA 0.043 4.390 4.350 -0.005 0.000 0.255 109 T C 0.533 175.239 174.700 0.011 0.000 1.113 109 T CA 0.343 62.399 62.100 -0.072 0.000 1.082 109 T CB -0.025 68.881 68.868 0.063 0.000 0.939 109 T HN 0.247 nan 8.240 nan 0.000 0.506 110 F N -0.129 119.883 119.950 0.104 0.000 2.656 110 F HA -0.172 4.353 4.527 -0.004 0.000 0.381 110 F C 0.325 176.154 175.800 0.049 0.000 0.603 110 F CA 0.144 58.207 58.000 0.106 0.000 1.335 110 F CB -2.356 36.760 39.000 0.193 0.000 1.836 110 F HN 0.273 nan 8.300 nan 0.000 0.290 111 N N 0.963 119.752 118.700 0.149 0.000 2.489 111 N HA 0.485 5.222 4.740 -0.005 0.000 0.284 111 N C -0.068 175.464 175.510 0.036 0.000 1.158 111 N CA -0.720 52.378 53.050 0.080 0.000 0.965 111 N CB 1.059 39.582 38.487 0.060 0.000 1.195 111 N HN 0.240 nan 8.380 nan 0.000 0.506 112 L N 0.923 122.149 121.223 0.005 0.000 2.742 112 L HA -0.159 4.179 4.340 -0.005 0.000 0.297 112 L C 0.123 176.987 176.870 -0.011 0.000 1.238 112 L CA 0.631 55.460 54.840 -0.018 0.000 0.895 112 L CB 0.235 42.266 42.059 -0.048 0.000 1.166 112 L HN 0.450 nan 8.230 nan 0.000 0.494 113 D N 4.209 124.600 120.400 -0.015 0.000 2.380 113 D HA 0.247 4.884 4.640 -0.005 0.000 0.230 113 D C 0.770 177.059 176.300 -0.018 0.000 1.154 113 D CA 0.398 54.390 54.000 -0.013 0.000 0.859 113 D CB 1.754 42.545 40.800 -0.015 0.000 1.045 113 D HN 0.652 nan 8.370 nan 0.000 0.495 114 A N 3.740 126.554 122.820 -0.011 0.000 2.070 114 A HA -0.015 4.302 4.320 -0.005 0.000 0.220 114 A C 1.999 179.578 177.584 -0.008 0.000 1.159 114 A CA 1.511 53.542 52.037 -0.010 0.000 0.656 114 A CB -0.233 18.766 19.000 -0.001 0.000 0.800 114 A HN 0.607 nan 8.150 nan 0.000 0.453 115 A N -0.189 122.626 122.820 -0.007 0.000 2.066 115 A HA -0.033 4.284 4.320 -0.005 0.000 0.218 115 A C 1.856 179.431 177.584 -0.015 0.000 1.157 115 A CA 1.321 53.354 52.037 -0.007 0.000 0.670 115 A CB -0.230 18.766 19.000 -0.006 0.000 0.804 115 A HN 0.518 nan 8.150 nan 0.000 0.453 116 K N -0.424 119.962 120.400 -0.023 0.000 2.404 116 K HA 0.325 4.642 4.320 -0.005 0.000 0.194 116 K C 1.126 177.700 176.600 -0.043 0.000 1.023 116 K CA -0.165 56.102 56.287 -0.033 0.000 1.094 116 K CB 0.063 32.540 32.500 -0.037 0.000 0.841 116 K HN 0.399 nan 8.250 nan 0.000 0.523 117 L N 0.849 122.048 121.223 -0.040 0.000 2.007 117 L HA -0.134 4.203 4.340 -0.005 0.000 0.205 117 L C 2.443 179.267 176.870 -0.076 0.000 1.073 117 L CA 1.363 56.170 54.840 -0.055 0.000 0.744 117 L CB -0.220 41.814 42.059 -0.042 0.000 0.898 117 L HN 0.228 nan 8.230 nan 0.000 0.435 118 E N 0.117 120.284 120.200 -0.055 0.000 2.130 118 E HA -0.280 4.067 4.350 -0.005 0.000 0.196 118 E C 2.067 178.602 176.600 -0.108 0.000 0.998 118 E CA 1.301 57.650 56.400 -0.085 0.000 0.806 118 E CB -0.018 29.693 29.700 0.019 0.000 0.738 118 E HN 0.482 nan 8.360 nan 0.000 0.459 119 A N 0.145 122.924 122.820 -0.068 0.000 2.070 119 A HA -0.100 4.217 4.320 -0.005 0.000 0.220 119 A C 1.939 179.475 177.584 -0.080 0.000 1.159 119 A CA 0.841 52.840 52.037 -0.062 0.000 0.656 119 A CB -0.247 18.726 19.000 -0.046 0.000 0.800 119 A HN 0.293 nan 8.150 nan 0.000 0.453 120 L N -0.348 120.817 121.223 -0.096 0.000 2.592 120 L HA 0.239 4.577 4.340 -0.005 0.000 0.227 120 L C 0.069 176.871 176.870 -0.114 0.000 1.127 120 L CA -0.273 54.509 54.840 -0.096 0.000 0.884 120 L CB -0.070 41.933 42.059 -0.094 0.000 1.065 120 L HN 0.271 nan 8.230 nan 0.000 0.457 121 I N 0.402 120.877 120.570 -0.159 0.000 2.529 121 I HA 0.079 4.246 4.170 -0.005 0.000 0.284 121 I C 0.753 176.786 176.117 -0.141 0.000 1.082 121 I CA 0.287 61.468 61.300 -0.199 0.000 1.406 121 I CB 1.063 38.818 38.000 -0.409 0.000 1.405 121 I HN 0.129 nan 8.210 nan 0.000 0.548 122 T N 2.156 116.650 114.554 -0.101 0.000 2.716 122 T HA 0.429 4.776 4.350 -0.005 0.000 0.286 122 T C -2.345 172.330 174.700 -0.040 0.000 1.052 122 T CA -1.503 60.560 62.100 -0.061 0.000 1.024 122 T CB 1.605 70.445 68.868 -0.046 0.000 1.349 122 T HN 0.195 nan 8.240 nan 0.000 0.525 123 P HA 0.155 nan 4.420 nan 0.000 0.222 123 P C 1.099 178.394 177.300 -0.009 0.000 1.147 123 P CA 0.683 63.778 63.100 -0.008 0.000 0.790 123 P CB 0.064 31.762 31.700 -0.003 0.000 0.780 124 R N -1.746 118.745 120.500 -0.016 0.000 2.297 124 R HA 0.121 4.459 4.340 -0.005 0.000 0.197 124 R C 0.351 176.639 176.300 -0.020 0.000 0.943 124 R CA 0.284 56.376 56.100 -0.013 0.000 1.038 124 R CB -0.460 29.833 30.300 -0.012 0.000 0.957 124 R HN 0.092 nan 8.270 nan 0.000 0.484 125 T N 1.552 116.087 114.554 -0.031 0.000 2.853 125 T HA 0.070 4.417 4.350 -0.005 0.000 0.298 125 T C 0.950 175.636 174.700 -0.025 0.000 0.978 125 T CA 0.222 62.297 62.100 -0.040 0.000 1.152 125 T CB 1.058 69.886 68.868 -0.066 0.000 0.914 125 T HN 0.005 nan 8.240 nan 0.000 0.539 126 K N 0.880 121.266 120.400 -0.024 0.000 2.399 126 K HA 0.460 4.777 4.320 -0.005 0.000 0.196 126 K C 0.568 177.157 176.600 -0.017 0.000 1.117 126 K CA 0.150 56.429 56.287 -0.013 0.000 0.965 126 K CB 1.011 33.507 32.500 -0.007 0.000 0.983 126 K HN 0.675 nan 8.250 nan 0.000 0.531 127 A N 0.796 123.597 122.820 -0.033 0.000 2.602 127 A HA 0.739 5.056 4.320 -0.005 0.000 0.290 127 A C -1.442 176.106 177.584 -0.060 0.000 1.114 127 A CA -0.684 51.329 52.037 -0.040 0.000 0.683 127 A CB 1.178 20.152 19.000 -0.042 0.000 1.281 127 A HN 0.040 nan 8.150 nan 0.000 0.416 128 I N 0.537 121.067 120.570 -0.066 0.000 2.545 128 I HA 0.487 4.655 4.170 -0.005 0.000 0.292 128 I C -0.399 175.654 176.117 -0.106 0.000 1.040 128 I CA -0.250 60.999 61.300 -0.085 0.000 1.068 128 I CB 2.208 40.166 38.000 -0.071 0.000 1.251 128 I HN 0.712 nan 8.210 nan 0.000 0.424 129 M N 8.316 127.837 119.600 -0.132 0.000 2.065 129 M HA 0.409 4.886 4.480 -0.005 0.000 0.308 129 M C -2.714 173.470 176.300 -0.193 0.000 0.939 129 M CA -1.637 53.562 55.300 -0.168 0.000 0.890 129 M CB 1.046 33.537 32.600 -0.182 0.000 1.383 129 M HN 0.172 nan 8.290 nan 0.000 0.381 130 P HA 0.226 nan 4.420 nan 0.000 0.279 130 P C -1.055 176.027 177.300 -0.364 0.000 1.239 130 P CA -0.288 62.684 63.100 -0.212 0.000 0.789 130 P CB 1.519 33.124 31.700 -0.158 0.000 0.933 131 V N 4.435 124.158 119.914 -0.318 0.000 2.384 131 V HA 0.160 4.278 4.120 -0.005 0.000 0.287 131 V C 0.443 176.369 176.094 -0.280 0.000 1.020 131 V CA -0.644 61.431 62.300 -0.375 0.000 0.850 131 V CB 0.680 32.346 31.823 -0.263 0.000 0.987 131 V HN 0.520 nan 8.190 nan 0.000 0.436 132 H N 5.125 124.095 119.070 -0.168 0.000 3.045 132 H HA 0.316 4.870 4.556 -0.004 0.000 0.254 132 H C 0.061 175.308 175.328 -0.135 0.000 1.747 132 H CA -0.204 55.760 56.048 -0.140 0.000 1.444 132 H CB -0.145 29.541 29.762 -0.126 0.000 1.778 132 H HN 0.446 nan 8.280 nan 0.000 0.544 133 L N 2.852 124.039 121.223 -0.060 0.000 2.453 133 L HA -0.075 4.263 4.340 -0.005 0.000 0.272 133 L C 0.416 177.231 176.870 -0.092 0.000 1.182 133 L CA -0.094 54.598 54.840 -0.248 0.000 0.858 133 L CB 0.182 41.958 42.059 -0.471 0.000 1.120 133 L HN 0.605 nan 8.230 nan 0.000 0.474 134 Y N 1.459 121.963 120.300 0.340 0.000 4.668 134 Y HA -0.244 4.303 4.550 -0.005 0.000 0.234 134 Y C 1.331 177.454 175.900 0.371 0.000 1.056 134 Y CA 0.983 59.330 58.100 0.411 0.000 2.025 134 Y CB -2.187 36.397 38.460 0.207 0.000 1.613 134 Y HN 0.899 nan 8.280 nan 0.000 0.653 135 G N -0.584 108.427 108.800 0.352 0.000 2.179 135 G HA2 -0.247 3.711 3.960 -0.005 0.000 0.220 135 G HA3 -0.247 3.711 3.960 -0.005 0.000 0.220 135 G C -0.065 174.752 174.900 -0.139 0.000 0.990 135 G CA 0.087 45.339 45.100 0.253 0.000 0.646 135 G HN 0.655 nan 8.290 nan 0.000 0.517 136 Q N 0.482 120.027 119.800 -0.426 0.000 2.322 136 Q HA 0.711 5.048 4.340 -0.005 0.000 0.265 136 Q C 0.305 176.163 176.000 -0.237 0.000 0.985 136 Q CA -0.952 54.495 55.803 -0.594 0.000 0.849 136 Q CB 0.906 29.101 28.738 -0.905 0.000 1.274 136 Q HN 0.367 nan 8.270 nan 0.000 0.449 137 I N 2.929 123.341 120.570 -0.263 0.000 2.638 137 I HA 0.131 4.298 4.170 -0.005 0.000 0.286 137 I C 0.261 176.260 176.117 -0.197 0.000 1.088 137 I CA -0.782 60.236 61.300 -0.471 0.000 1.397 137 I CB 0.794 38.463 38.000 -0.552 0.000 1.414 137 I HN 0.744 nan 8.210 nan 0.000 0.566 138 C N 3.198 122.456 119.300 -0.070 0.000 2.633 138 C HA 0.007 4.464 4.460 -0.005 0.000 0.345 138 C C 0.917 175.811 174.990 -0.160 0.000 1.384 138 C CA -0.334 58.668 59.018 -0.027 0.000 2.418 138 C CB -0.162 27.593 27.740 0.025 0.000 2.425 138 C HN 0.648 nan 8.230 nan 0.000 0.705 139 D N 1.389 121.759 120.400 -0.051 0.000 2.455 139 D HA 0.104 4.742 4.640 -0.005 0.000 0.234 139 D C 1.051 177.264 176.300 -0.145 0.000 1.224 139 D CA 0.038 54.048 54.000 0.016 0.000 0.999 139 D CB 0.099 40.961 40.800 0.103 0.000 1.072 139 D HN 0.301 nan 8.370 nan 0.000 0.514 140 M N 1.246 120.487 119.600 -0.598 0.000 2.394 140 M HA -0.064 4.414 4.480 -0.005 0.000 0.264 140 M C 1.153 177.374 176.300 -0.131 0.000 1.073 140 M CA 0.752 55.787 55.300 -0.442 0.000 1.111 140 M CB -0.384 31.823 32.600 -0.655 0.000 1.401 140 M HN 0.232 nan 8.290 nan 0.000 0.448 141 D N 1.007 121.461 120.400 0.090 0.000 2.097 141 D HA -0.106 4.531 4.640 -0.005 0.000 0.195 141 D C -0.725 175.615 176.300 0.067 0.000 0.989 141 D CA 1.522 55.607 54.000 0.143 0.000 0.827 141 D CB -0.864 40.067 40.800 0.218 0.000 0.966 141 D HN 0.225 nan 8.370 nan 0.000 0.456 142 P HA -0.117 nan 4.420 nan 0.000 0.215 142 P C 1.539 178.850 177.300 0.019 0.000 1.153 142 P CA 1.037 64.160 63.100 0.039 0.000 0.853 142 P CB -0.013 31.710 31.700 0.039 0.000 0.788 143 I N -0.857 119.711 120.570 -0.004 0.000 2.179 143 I HA -0.227 3.941 4.170 -0.005 0.000 0.242 143 I C 2.602 178.713 176.117 -0.009 0.000 1.088 143 I CA 1.310 62.599 61.300 -0.019 0.000 1.357 143 I CB -0.804 37.166 38.000 -0.051 0.000 1.051 143 I HN -0.160 nan 8.210 nan 0.000 0.409 144 L N 0.221 121.437 121.223 -0.013 0.000 2.079 144 L HA -0.217 4.121 4.340 -0.005 0.000 0.210 144 L C 2.664 179.543 176.870 0.014 0.000 1.081 144 L CA 1.105 55.944 54.840 -0.000 0.000 0.752 144 L CB -0.580 41.481 42.059 0.002 0.000 0.896 144 L HN 0.237 nan 8.230 nan 0.000 0.433 145 E N 0.231 120.444 120.200 0.020 0.000 2.077 145 E HA -0.154 4.194 4.350 -0.005 0.000 0.193 145 E C 2.239 178.855 176.600 0.026 0.000 0.989 145 E CA 1.182 57.594 56.400 0.019 0.000 0.800 145 E CB -0.295 29.416 29.700 0.020 0.000 0.746 145 E HN 0.211 nan 8.360 nan 0.000 0.452 146 V N 1.106 121.050 119.914 0.050 0.000 2.287 146 V HA -0.303 3.814 4.120 -0.005 0.000 0.248 146 V C 2.465 178.653 176.094 0.157 0.000 1.053 146 V CA 2.080 64.452 62.300 0.120 0.000 1.027 146 V CB -1.013 30.873 31.823 0.105 0.000 0.646 146 V HN 0.384 nan 8.190 nan 0.000 0.447 147 A N -0.018 122.852 122.820 0.084 0.000 1.972 147 A HA -0.258 4.060 4.320 -0.005 0.000 0.219 147 A C 2.397 180.012 177.584 0.051 0.000 1.169 147 A CA 2.057 54.136 52.037 0.069 0.000 0.635 147 A CB -0.568 18.447 19.000 0.025 0.000 0.810 147 A HN 0.568 nan 8.150 nan 0.000 0.446 148 R N -0.632 119.883 120.500 0.024 0.000 2.062 148 R HA -0.136 4.201 4.340 -0.005 0.000 0.231 148 R C 2.329 178.612 176.300 -0.027 0.000 1.136 148 R CA 1.626 57.727 56.100 0.001 0.000 0.948 148 R CB -0.356 29.941 30.300 -0.005 0.000 0.845 148 R HN 0.412 nan 8.270 nan 0.000 0.430 149 R N -0.261 120.199 120.500 -0.067 0.000 2.094 149 R HA -0.151 4.186 4.340 -0.005 0.000 0.239 149 R C 1.708 177.842 176.300 -0.277 0.000 1.137 149 R CA 2.103 58.081 56.100 -0.203 0.000 0.943 149 R CB -0.233 29.875 30.300 -0.319 0.000 0.850 149 R HN 0.475 nan 8.270 nan 0.000 0.433 150 H N -0.716 118.349 119.070 -0.008 0.000 2.524 150 H HA 0.072 4.626 4.556 -0.004 0.000 0.280 150 H C 0.104 175.427 175.328 -0.009 0.000 1.018 150 H CA 0.340 56.383 56.048 -0.009 0.000 1.165 150 H CB -0.164 29.591 29.762 -0.013 0.000 1.411 150 H HN 0.249 nan 8.280 nan 0.000 0.569 151 N N 0.936 119.670 118.700 0.057 0.000 2.714 151 N HA -0.180 4.558 4.740 -0.005 0.000 0.253 151 N C -1.178 174.359 175.510 0.045 0.000 1.024 151 N CA 0.200 53.273 53.050 0.037 0.000 0.726 151 N CB -1.456 37.045 38.487 0.024 0.000 0.908 151 N HN 0.327 nan 8.380 nan 0.000 0.542 152 L N -0.142 121.111 121.223 0.049 0.000 2.313 152 L HA 0.597 4.934 4.340 -0.005 0.000 0.268 152 L C 0.833 177.711 176.870 0.013 0.000 1.010 152 L CA -1.212 53.645 54.840 0.028 0.000 0.814 152 L CB 1.131 43.205 42.059 0.026 0.000 1.304 152 L HN 0.013 nan 8.230 nan 0.000 0.441 153 L N 0.910 122.134 121.223 0.001 0.000 2.421 153 L HA 0.526 4.863 4.340 -0.005 0.000 0.263 153 L C -0.617 176.242 176.870 -0.018 0.000 1.122 153 L CA -0.665 54.172 54.840 -0.005 0.000 0.804 153 L CB 1.701 43.756 42.059 -0.007 0.000 1.150 153 L HN 0.230 nan 8.230 nan 0.000 0.457 154 V N 2.952 122.852 119.914 -0.022 0.000 2.588 154 V HA 0.453 4.570 4.120 -0.005 0.000 0.304 154 V C -0.541 175.523 176.094 -0.051 0.000 1.042 154 V CA -0.497 61.778 62.300 -0.041 0.000 0.877 154 V CB 2.150 33.951 31.823 -0.038 0.000 0.996 154 V HN 0.544 nan 8.190 nan 0.000 0.425 155 I N 3.599 124.120 120.570 -0.081 0.000 2.439 155 I HA 0.555 4.722 4.170 -0.005 0.000 0.283 155 I C -0.060 175.960 176.117 -0.162 0.000 1.023 155 I CA -0.278 60.963 61.300 -0.098 0.000 1.100 155 I CB 1.440 39.385 38.000 -0.091 0.000 1.238 155 I HN 0.721 nan 8.210 nan 0.000 0.445 156 E N 5.433 125.526 120.200 -0.179 0.000 2.338 156 E HA 0.136 4.483 4.350 -0.005 0.000 0.272 156 E C -0.931 175.431 176.600 -0.397 0.000 1.029 156 E CA -0.407 55.800 56.400 -0.323 0.000 0.872 156 E CB 0.856 30.405 29.700 -0.251 0.000 1.015 156 E HN 0.389 nan 8.360 nan 0.000 0.417 157 D N 2.165 122.274 120.400 -0.486 0.000 2.485 157 D HA 0.220 4.858 4.640 -0.005 0.000 0.221 157 D C -0.304 175.667 176.300 -0.549 0.000 1.112 157 D CA -0.527 53.207 54.000 -0.443 0.000 0.911 157 D CB 0.806 41.392 40.800 -0.356 0.000 1.019 157 D HN 0.482 nan 8.370 nan 0.000 0.516 158 A N 3.051 125.496 122.820 -0.626 0.000 2.379 158 A HA 0.408 4.725 4.320 -0.005 0.000 0.236 158 A C 1.982 179.305 177.584 -0.435 0.000 1.272 158 A CA 0.567 52.270 52.037 -0.556 0.000 0.886 158 A CB -0.077 18.340 19.000 -0.970 0.000 0.962 158 A HN 0.561 nan 8.150 nan 0.000 0.504 159 A N 0.730 123.309 122.820 -0.402 0.000 1.971 159 A HA -0.248 4.069 4.320 -0.005 0.000 0.222 159 A C 1.645 179.091 177.584 -0.230 0.000 1.182 159 A CA 1.990 53.862 52.037 -0.275 0.000 0.649 159 A CB -0.332 18.471 19.000 -0.327 0.000 0.818 159 A HN 0.615 nan 8.150 nan 0.000 0.458 160 E N -1.686 118.369 120.200 -0.243 0.000 2.463 160 E HA 0.405 4.753 4.350 -0.005 0.000 0.193 160 E C 0.409 177.057 176.600 0.080 0.000 1.041 160 E CA 0.321 56.556 56.400 -0.275 0.000 0.879 160 E CB 0.318 29.926 29.700 -0.153 0.000 0.997 160 E HN 0.533 nan 8.360 nan 0.000 0.478 161 A N 0.884 123.811 122.820 0.178 0.000 2.663 161 A HA 0.232 4.550 4.320 -0.005 0.000 0.273 161 A C 0.016 177.852 177.584 0.421 0.000 0.932 161 A CA -0.400 51.802 52.037 0.276 0.000 1.055 161 A CB 0.391 19.514 19.000 0.205 0.000 1.206 161 A HN 0.019 nan 8.150 nan 0.000 0.485 162 V N 0.575 120.787 119.914 0.498 0.000 2.599 162 V HA 0.407 4.524 4.120 -0.005 0.000 0.300 162 V C 1.641 177.979 176.094 0.407 0.000 1.034 162 V CA 1.923 64.528 62.300 0.508 0.000 1.115 162 V CB 0.666 32.736 31.823 0.411 0.000 0.934 162 V HN 1.496 nan 8.190 nan 0.000 0.485 163 G N 3.724 112.774 108.800 0.417 0.000 2.176 163 G HA2 -0.124 3.833 3.960 -0.005 0.000 0.253 163 G HA3 -0.124 3.833 3.960 -0.005 0.000 0.253 163 G C 0.382 175.400 174.900 0.197 0.000 0.979 163 G CA 0.219 45.536 45.100 0.361 0.000 0.641 163 G HN 1.457 nan 8.290 nan 0.000 0.530 164 A N -0.135 122.796 122.820 0.185 0.000 2.304 164 A HA 0.902 5.219 4.320 -0.005 0.000 0.271 164 A C 0.675 178.290 177.584 0.053 0.000 1.091 164 A CA 1.064 53.170 52.037 0.115 0.000 0.812 164 A CB 0.752 19.799 19.000 0.077 0.000 1.056 164 A HN 1.914 nan 8.150 nan 0.000 0.489 165 T N -1.996 112.582 114.554 0.040 0.000 2.900 165 T HA 0.568 4.915 4.350 -0.005 0.000 0.303 165 T C -1.251 173.498 174.700 0.082 0.000 1.142 165 T CA -0.374 61.746 62.100 0.033 0.000 1.007 165 T CB 1.293 70.166 68.868 0.007 0.000 1.156 165 T HN 1.020 nan 8.240 nan 0.000 0.490 166 Y N 1.957 122.218 120.300 -0.065 0.000 2.317 166 Y HA 0.494 5.042 4.550 -0.004 0.000 0.325 166 Y C 0.406 176.281 175.900 -0.041 0.000 1.066 166 Y CA -0.712 57.351 58.100 -0.062 0.000 1.203 166 Y CB 1.001 39.408 38.460 -0.089 0.000 1.127 166 Y HN 0.982 nan 8.280 nan 0.000 0.451 167 R N 4.391 124.738 120.500 -0.255 0.000 3.336 167 R HA -0.229 4.108 4.340 -0.005 0.000 0.260 167 R C 0.989 177.246 176.300 -0.072 0.000 1.032 167 R CA 1.130 57.098 56.100 -0.219 0.000 0.693 167 R CB -1.771 28.329 30.300 -0.334 0.000 1.134 167 R HN 1.455 nan 8.270 nan 0.000 0.433 168 G N -0.813 107.960 108.800 -0.046 0.000 2.225 168 G HA2 -0.347 3.610 3.960 -0.005 0.000 0.254 168 G HA3 -0.347 3.610 3.960 -0.005 0.000 0.254 168 G C 0.041 174.932 174.900 -0.015 0.000 0.988 168 G CA 0.754 45.837 45.100 -0.028 0.000 0.625 168 G HN 0.364 nan 8.290 nan 0.000 0.527 169 K N 0.655 121.064 120.400 0.016 0.000 2.203 169 K HA 0.559 4.876 4.320 -0.005 0.000 0.251 169 K C 0.016 176.622 176.600 0.011 0.000 0.944 169 K CA -0.889 55.408 56.287 0.017 0.000 0.829 169 K CB 1.738 34.270 32.500 0.054 0.000 1.125 169 K HN -0.005 nan 8.250 nan 0.000 0.430 170 K N 1.184 121.566 120.400 -0.029 0.000 2.098 170 K HA 0.144 4.462 4.320 -0.005 0.000 0.257 170 K C 0.193 176.818 176.600 0.042 0.000 0.999 170 K CA -0.251 56.013 56.287 -0.038 0.000 0.924 170 K CB 1.249 33.658 32.500 -0.151 0.000 1.028 170 K HN 0.820 nan 8.250 nan 0.000 0.466 171 S N -0.382 115.373 115.700 0.091 0.000 2.558 171 S HA 0.188 4.655 4.470 -0.005 0.000 0.291 171 S C 1.141 175.946 174.600 0.342 0.000 1.306 171 S CA 0.259 58.563 58.200 0.173 0.000 1.056 171 S CB 0.424 63.783 63.200 0.265 0.000 0.836 171 S HN 0.904 nan 8.310 nan 0.000 0.504 172 G N 1.335 110.303 108.800 0.280 0.000 2.195 172 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.246 172 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.246 172 G C 0.586 175.608 174.900 0.204 0.000 0.984 172 G CA 0.611 45.916 45.100 0.342 0.000 0.633 172 G HN 1.944 nan 8.290 nan 0.000 0.525 173 S N -0.758 115.018 115.700 0.126 0.000 2.701 173 S HA 0.548 5.016 4.470 -0.005 0.000 0.242 173 S C 1.701 176.336 174.600 0.059 0.000 1.025 173 S CA 0.576 58.824 58.200 0.080 0.000 1.016 173 S CB 0.171 63.398 63.200 0.045 0.000 0.977 173 S HN 0.339 nan 8.310 nan 0.000 0.546 174 L N 1.093 122.350 121.223 0.057 0.000 2.286 174 L HA 0.449 4.786 4.340 -0.005 0.000 0.203 174 L C 1.758 178.638 176.870 0.018 0.000 1.068 174 L CA 0.635 55.493 54.840 0.030 0.000 0.811 174 L CB -0.666 41.391 42.059 -0.004 0.000 0.989 174 L HN 0.444 nan 8.230 nan 0.000 0.467 175 G N -1.206 107.604 108.800 0.018 0.000 2.543 175 G HA2 0.068 4.026 3.960 -0.005 0.000 0.290 175 G HA3 0.068 4.026 3.960 -0.005 0.000 0.290 175 G C 0.061 174.970 174.900 0.015 0.000 1.310 175 G CA -0.281 44.819 45.100 -0.000 0.000 1.025 175 G HN -0.001 nan 8.290 nan 0.000 0.502 176 D N -1.312 119.094 120.400 0.009 0.000 2.178 176 D HA -0.068 4.569 4.640 -0.005 0.000 0.201 176 D C 1.188 177.508 176.300 0.034 0.000 0.980 176 D CA 1.644 55.656 54.000 0.021 0.000 0.842 176 D CB -0.078 40.729 40.800 0.012 0.000 0.948 176 D HN 0.457 nan 8.370 nan 0.000 0.472 177 C N -2.042 117.271 119.300 0.022 0.000 3.320 177 C HA 0.878 5.336 4.460 -0.005 0.000 0.335 177 C C -1.244 173.749 174.990 0.004 0.000 1.430 177 C CA -0.978 58.062 59.018 0.037 0.000 1.271 177 C CB 1.599 29.359 27.740 0.033 0.000 1.609 177 C HN 0.223 nan 8.230 nan 0.000 0.457 178 A N 0.381 123.209 122.820 0.013 0.000 2.604 178 A HA 0.984 5.302 4.320 -0.005 0.000 0.295 178 A C -0.470 177.056 177.584 -0.097 0.000 1.067 178 A CA 0.285 52.273 52.037 -0.080 0.000 0.683 178 A CB 1.261 20.242 19.000 -0.031 0.000 1.281 178 A HN 2.259 nan 8.150 nan 0.000 0.407 179 T N -1.474 112.904 114.554 -0.293 0.000 2.916 179 T HA 0.884 5.232 4.350 -0.005 0.000 0.292 179 T C -0.789 173.570 174.700 -0.568 0.000 1.064 179 T CA -0.569 61.384 62.100 -0.245 0.000 1.011 179 T CB 1.210 69.949 68.868 -0.215 0.000 1.152 179 T HN 0.565 nan 8.240 nan 0.000 0.510 180 F N -0.081 119.726 119.950 -0.238 0.000 2.626 180 F HA 0.725 5.249 4.527 -0.005 0.000 0.311 180 F C 0.268 175.715 175.800 -0.589 0.000 1.088 180 F CA -0.865 56.927 58.000 -0.347 0.000 0.949 180 F CB 2.576 41.356 39.000 -0.367 0.000 1.322 180 F HN 0.787 nan 8.300 nan 0.000 0.461 181 S N 0.448 115.921 115.700 -0.380 0.000 2.532 181 S HA 0.676 5.143 4.470 -0.005 0.000 0.301 181 S C -0.945 173.383 174.600 -0.454 0.000 1.083 181 S CA -0.362 57.585 58.200 -0.422 0.000 1.025 181 S CB 0.653 63.709 63.200 -0.240 0.000 1.056 181 S HN 0.413 nan 8.310 nan 0.000 0.494 182 F N 2.962 122.961 119.950 0.081 0.000 2.850 182 F HA 0.405 4.929 4.527 -0.005 0.000 0.329 182 F C 0.097 175.940 175.800 0.071 0.000 1.182 182 F CA -1.260 56.782 58.000 0.070 0.000 1.270 182 F CB -0.287 38.754 39.000 0.067 0.000 0.979 182 F HN 0.557 nan 8.300 nan 0.000 0.506 183 F N 0.908 120.896 119.950 0.062 0.000 2.586 183 F HA 0.361 4.885 4.527 -0.005 0.000 0.344 183 F C 1.738 177.580 175.800 0.069 0.000 1.188 183 F CA 0.240 58.262 58.000 0.037 0.000 1.359 183 F CB 0.791 39.774 39.000 -0.028 0.000 1.129 183 F HN 0.185 nan 8.300 nan 0.000 0.609 184 G N 2.943 111.063 108.800 -1.134 0.000 2.485 184 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.221 184 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.221 184 G C 0.452 175.159 174.900 -0.322 0.000 1.115 184 G CA 0.932 45.608 45.100 -0.706 0.000 0.751 184 G HN 0.790 nan 8.290 nan 0.000 0.567 188 I N -0.972 119.685 120.570 0.145 0.000 2.530 188 I HA 0.710 4.877 4.170 -0.005 0.000 0.297 188 I C -0.507 175.674 176.117 0.106 0.000 1.011 188 I CA -0.262 61.054 61.300 0.027 0.000 1.107 188 I CB 2.012 40.000 38.000 -0.019 0.000 1.285 188 I HN 0.057 nan 8.210 nan 0.000 0.436 189 T N 1.884 116.414 114.554 -0.040 0.000 2.916 189 T HA 0.569 4.916 4.350 -0.005 0.000 0.292 189 T C 0.293 174.940 174.700 -0.088 0.000 1.055 189 T CA 0.119 62.224 62.100 0.008 0.000 1.009 189 T CB 1.702 70.534 68.868 -0.060 0.000 1.118 189 T HN 0.914 nan 8.240 nan 0.000 0.497 190 T N -0.640 113.918 114.554 0.007 0.000 3.275 190 T HA 0.528 4.875 4.350 -0.005 0.000 0.298 190 T C 1.404 176.099 174.700 -0.008 0.000 0.988 190 T CA 0.744 62.816 62.100 -0.047 0.000 0.936 190 T CB -0.017 68.853 68.868 0.003 0.000 1.159 190 T HN 1.437 nan 8.240 nan 0.000 0.519 191 G N 1.555 110.334 108.800 -0.035 0.000 4.890 191 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.221 191 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.221 191 G C -0.383 174.522 174.900 0.009 0.000 1.472 191 G CA 0.093 45.156 45.100 -0.063 0.000 0.962 191 G HN 0.654 nan 8.290 nan 0.000 0.671 192 E N 0.958 121.226 120.200 0.114 0.000 2.308 192 E HA 0.597 4.945 4.350 -0.005 0.000 0.275 192 E C -0.035 176.681 176.600 0.195 0.000 0.890 192 E CA 0.204 56.727 56.400 0.206 0.000 0.754 192 E CB 1.733 31.545 29.700 0.187 0.000 1.207 192 E HN 1.606 nan 8.360 nan 0.000 0.426 193 G N 0.312 109.241 108.800 0.214 0.000 2.325 193 G HA2 0.529 4.486 3.960 -0.005 0.000 0.297 193 G HA3 0.529 4.486 3.960 -0.005 0.000 0.297 193 G C -1.039 173.933 174.900 0.120 0.000 1.448 193 G CA -0.083 45.165 45.100 0.247 0.000 0.838 193 G HN 0.637 nan 8.290 nan 0.000 0.579 194 G N -1.419 107.404 108.800 0.038 0.000 2.687 194 G HA2 0.825 4.782 3.960 -0.005 0.000 0.291 194 G HA3 0.825 4.782 3.960 -0.005 0.000 0.291 194 G C -1.436 173.368 174.900 -0.160 0.000 1.420 194 G CA -0.308 44.612 45.100 -0.300 0.000 0.796 194 G HN 1.308 nan 8.290 nan 0.000 0.485 195 M N -0.582 118.878 119.600 -0.234 0.000 2.578 195 M HA 0.750 5.227 4.480 -0.005 0.000 0.276 195 M C -2.002 174.304 176.300 0.011 0.000 1.245 195 M CA -0.619 54.610 55.300 -0.119 0.000 0.871 195 M CB 2.216 34.620 32.600 -0.327 0.000 1.722 195 M HN 0.422 nan 8.290 nan 0.000 0.473 196 I N 1.776 122.382 120.570 0.060 0.000 2.466 196 I HA 0.565 4.733 4.170 -0.005 0.000 0.289 196 I C -0.588 175.638 176.117 0.182 0.000 1.026 196 I CA -0.678 60.687 61.300 0.108 0.000 1.078 196 I CB 2.335 40.370 38.000 0.057 0.000 1.249 196 I HN 0.791 nan 8.210 nan 0.000 0.429 197 T N 0.853 115.568 114.554 0.269 0.000 2.925 197 T HA 0.777 5.125 4.350 -0.005 0.000 0.285 197 T C -0.349 174.469 174.700 0.198 0.000 1.021 197 T CA -0.734 61.535 62.100 0.281 0.000 1.042 197 T CB 2.279 71.386 68.868 0.398 0.000 1.037 197 T HN 0.639 nan 8.240 nan 0.000 0.481 198 T N 0.197 114.869 114.554 0.197 0.000 2.827 198 T HA 0.354 4.702 4.350 -0.005 0.000 0.328 198 T C -0.309 174.522 174.700 0.219 0.000 1.598 198 T CA -0.717 61.489 62.100 0.176 0.000 1.043 198 T CB 1.465 70.418 68.868 0.142 0.000 1.447 198 T HN 0.545 nan 8.240 nan 0.000 0.491 199 N N 1.052 119.855 118.700 0.171 0.000 2.322 199 N HA 0.124 4.861 4.740 -0.005 0.000 0.181 199 N C -0.315 175.335 175.510 0.233 0.000 1.088 199 N CA 0.146 53.282 53.050 0.142 0.000 0.885 199 N CB 0.258 38.783 38.487 0.064 0.000 1.013 199 N HN 0.646 nan 8.380 nan 0.000 0.472 200 D N 0.806 121.333 120.400 0.212 0.000 2.348 200 D HA 0.060 4.697 4.640 -0.005 0.000 0.253 200 D C 0.551 176.889 176.300 0.064 0.000 1.161 200 D CA -0.131 53.952 54.000 0.138 0.000 0.876 200 D CB 0.924 41.763 40.800 0.064 0.000 1.160 200 D HN -0.092 nan 8.370 nan 0.000 0.459 201 D N 2.597 123.042 120.400 0.075 0.000 2.117 201 D HA -0.126 4.511 4.640 -0.005 0.000 0.198 201 D C 1.024 177.251 176.300 -0.121 0.000 0.982 201 D CA 0.913 54.873 54.000 -0.066 0.000 0.828 201 D CB 0.075 40.905 40.800 0.049 0.000 0.967 201 D HN 0.523 nan 8.370 nan 0.000 0.464 202 D N 0.328 120.700 120.400 -0.047 0.000 2.183 202 D HA -0.059 4.578 4.640 -0.005 0.000 0.203 202 D C 2.290 178.561 176.300 -0.049 0.000 0.969 202 D CA 0.129 54.106 54.000 -0.039 0.000 0.842 202 D CB -0.029 40.764 40.800 -0.012 0.000 0.957 202 D HN 0.196 nan 8.370 nan 0.000 0.484 203 L N 0.776 121.970 121.223 -0.047 0.000 2.027 203 L HA -0.127 4.210 4.340 -0.005 0.000 0.206 203 L C 2.455 179.286 176.870 -0.066 0.000 1.074 203 L CA 1.098 55.918 54.840 -0.034 0.000 0.745 203 L CB -0.355 41.699 42.059 -0.008 0.000 0.898 203 L HN -0.024 nan 8.230 nan 0.000 0.433 204 A N -0.205 122.519 122.820 -0.160 0.000 1.902 204 A HA -0.188 4.129 4.320 -0.005 0.000 0.217 204 A C 2.468 179.965 177.584 -0.144 0.000 1.181 204 A CA 1.707 53.613 52.037 -0.218 0.000 0.623 204 A CB -0.677 17.950 19.000 -0.621 0.000 0.818 204 A HN 0.467 nan 8.150 nan 0.000 0.443 205 A N -0.370 122.364 122.820 -0.144 0.000 1.908 205 A HA -0.207 4.111 4.320 -0.005 0.000 0.218 205 A C 2.128 179.689 177.584 -0.038 0.000 1.181 205 A CA 2.186 54.177 52.037 -0.077 0.000 0.627 205 A CB -0.447 18.515 19.000 -0.062 0.000 0.818 205 A HN 0.536 nan 8.150 nan 0.000 0.445 206 K N -1.083 119.300 120.400 -0.029 0.000 2.097 206 K HA -0.038 4.280 4.320 -0.005 0.000 0.205 206 K C 2.055 178.664 176.600 0.015 0.000 1.050 206 K CA 1.542 57.826 56.287 -0.005 0.000 0.938 206 K CB -0.237 32.264 32.500 0.002 0.000 0.718 206 K HN 0.509 nan 8.250 nan 0.000 0.442 207 M N -0.001 119.608 119.600 0.015 0.000 2.086 207 M HA -0.179 4.298 4.480 -0.005 0.000 0.261 207 M C 2.053 178.386 176.300 0.055 0.000 1.067 207 M CA 1.737 57.065 55.300 0.046 0.000 1.116 207 M CB -0.135 32.487 32.600 0.037 0.000 1.348 207 M HN 0.052 nan 8.290 nan 0.000 0.407 208 R N -0.131 120.384 120.500 0.025 0.000 2.115 208 R HA -0.091 4.247 4.340 -0.005 0.000 0.230 208 R C 2.182 178.499 176.300 0.028 0.000 1.111 208 R CA 1.016 57.135 56.100 0.031 0.000 0.976 208 R CB -0.616 29.690 30.300 0.009 0.000 0.870 208 R HN 0.279 nan 8.270 nan 0.000 0.445 209 L N 1.113 122.343 121.223 0.012 0.000 2.017 209 L HA -0.118 4.219 4.340 -0.005 0.000 0.208 209 L C 1.965 178.839 176.870 0.006 0.000 1.073 209 L CA 1.648 56.488 54.840 -0.000 0.000 0.745 209 L CB -0.312 41.741 42.059 -0.010 0.000 0.894 209 L HN 0.099 nan 8.230 nan 0.000 0.432 210 L N -0.665 120.571 121.223 0.021 0.000 2.093 210 L HA -0.161 4.177 4.340 -0.005 0.000 0.208 210 L C 2.817 179.737 176.870 0.084 0.000 1.085 210 L CA 1.291 56.140 54.840 0.015 0.000 0.755 210 L CB -0.486 41.628 42.059 0.092 0.000 0.904 210 L HN 0.330 nan 8.230 nan 0.000 0.435 211 R N 0.476 121.058 120.500 0.137 0.000 2.096 211 R HA -0.113 4.224 4.340 -0.005 0.000 0.235 211 R C 1.289 177.660 176.300 0.119 0.000 1.127 211 R CA 1.337 57.545 56.100 0.180 0.000 0.968 211 R CB -0.273 30.124 30.300 0.161 0.000 0.861 211 R HN 0.339 nan 8.270 nan 0.000 0.440 212 G N 0.528 109.372 108.800 0.073 0.000 3.943 212 G HA2 0.042 3.999 3.960 -0.005 0.000 0.275 212 G HA3 0.042 3.999 3.960 -0.005 0.000 0.275 212 G C -0.337 174.603 174.900 0.068 0.000 1.234 212 G CA -0.354 44.783 45.100 0.062 0.000 1.522 212 G HN 0.338 nan 8.290 nan 0.000 0.636 213 Q N -0.585 119.245 119.800 0.050 0.000 2.461 213 Q HA -0.255 4.082 4.340 -0.005 0.000 0.264 213 Q C 1.531 177.610 176.000 0.133 0.000 1.085 213 Q CA 1.101 56.937 55.803 0.056 0.000 1.006 213 Q CB -1.851 26.987 28.738 0.166 0.000 1.437 213 Q HN 1.541 nan 8.270 nan 0.000 0.514 214 G N 0.493 109.315 108.800 0.037 0.000 2.258 214 G HA2 -0.362 3.595 3.960 -0.005 0.000 0.274 214 G HA3 -0.362 3.595 3.960 -0.005 0.000 0.274 214 G C 0.117 175.052 174.900 0.059 0.000 1.021 214 G CA 0.934 46.054 45.100 0.033 0.000 0.798 214 G HN 0.453 nan 8.290 nan 0.000 0.507 215 M N 0.578 120.147 119.600 -0.052 0.000 2.249 215 M HA 0.322 4.799 4.480 -0.005 0.000 0.351 215 M C 0.001 176.139 176.300 -0.269 0.000 1.180 215 M CA -0.664 54.335 55.300 -0.502 0.000 1.127 215 M CB 0.585 32.767 32.600 -0.696 0.000 1.546 215 M HN 0.098 nan 8.290 nan 0.000 0.461 216 D N 6.410 126.670 120.400 -0.233 0.000 2.412 216 D HA 0.073 4.710 4.640 -0.005 0.000 0.257 216 D C -1.669 174.561 176.300 -0.117 0.000 1.217 216 D CA -1.621 52.322 54.000 -0.094 0.000 0.897 216 D CB 1.103 41.904 40.800 0.003 0.000 1.132 216 D HN 0.362 nan 8.370 nan 0.000 0.493 217 P HA -0.153 nan 4.420 nan 0.000 0.215 217 P C 0.612 177.863 177.300 -0.081 0.000 1.153 217 P CA 1.050 64.102 63.100 -0.081 0.000 0.853 217 P CB 0.398 32.066 31.700 -0.053 0.000 0.788 218 N N -0.739 117.923 118.700 -0.064 0.000 2.422 218 N HA -0.033 4.705 4.740 -0.005 0.000 0.181 218 N C 0.854 176.322 175.510 -0.069 0.000 1.080 218 N CA 0.359 53.373 53.050 -0.060 0.000 0.893 218 N CB 0.131 38.590 38.487 -0.046 0.000 0.973 218 N HN 0.217 nan 8.380 nan 0.000 0.456 219 R N 1.056 121.512 120.500 -0.073 0.000 2.468 219 R HA 0.221 4.559 4.340 -0.005 0.000 0.302 219 R C -0.785 175.464 176.300 -0.086 0.000 1.041 219 R CA -0.604 55.456 56.100 -0.066 0.000 0.899 219 R CB 1.061 31.332 30.300 -0.048 0.000 1.167 219 R HN -0.196 nan 8.270 nan 0.000 0.483 220 R N 2.985 123.408 120.500 -0.129 0.000 2.490 220 R HA 0.098 4.436 4.340 -0.005 0.000 0.278 220 R C -0.309 175.878 176.300 -0.188 0.000 1.069 220 R CA 0.362 56.269 56.100 -0.322 0.000 1.080 220 R CB 0.364 30.341 30.300 -0.539 0.000 1.030 220 R HN 0.773 nan 8.270 nan 0.000 0.491 221 Y N -1.530 118.725 120.300 -0.076 0.000 4.929 221 Y HA -0.284 4.263 4.550 -0.006 0.000 0.253 221 Y C -0.131 175.803 175.900 0.057 0.000 0.946 221 Y CA 1.239 59.352 58.100 0.022 0.000 1.905 221 Y CB -1.663 36.867 38.460 0.118 0.000 1.400 221 Y HN 0.586 nan 8.280 nan 0.000 0.531 222 W N 1.190 122.364 121.300 -0.210 0.000 2.573 222 W HA 0.579 5.239 4.660 0.000 0.000 0.326 222 W C -1.245 175.027 176.519 -0.412 0.000 1.049 222 W CA -0.994 56.278 57.345 -0.122 0.000 1.220 222 W CB 1.045 30.470 29.460 -0.059 0.000 1.373 222 W HN -0.192 nan 8.180 nan 0.000 0.507 223 F N 6.529 126.249 119.950 -0.383 0.000 2.445 223 F HA 0.285 4.813 4.527 0.002 0.000 0.348 223 F C -1.343 174.270 175.800 -0.311 0.000 1.125 223 F CA -1.970 55.878 58.000 -0.254 0.000 0.983 223 F CB 1.245 40.104 39.000 -0.235 0.000 1.198 223 F HN 0.148 nan 8.300 nan 0.000 0.436 224 P HA 0.165 nan 4.420 nan 0.000 0.239 224 P C -0.342 176.955 177.300 -0.005 0.000 1.188 224 P CA 0.802 63.919 63.100 0.029 0.000 0.794 224 P CB 0.693 32.449 31.700 0.094 0.000 0.937 225 I N -4.482 116.078 120.570 -0.016 0.000 3.279 225 I HA 0.312 4.480 4.170 -0.005 0.000 0.315 225 I C -0.628 175.432 176.117 -0.095 0.000 1.225 225 I CA -1.672 59.595 61.300 -0.055 0.000 0.947 225 I CB 1.238 39.203 38.000 -0.059 0.000 1.293 225 I HN -0.492 nan 8.210 nan 0.000 0.468 226 V N 2.039 121.858 119.914 -0.158 0.000 2.455 226 V HA 0.697 4.814 4.120 -0.005 0.000 0.273 226 V C 0.722 176.560 176.094 -0.427 0.000 1.045 226 V CA 0.342 62.489 62.300 -0.256 0.000 0.976 226 V CB 0.119 31.795 31.823 -0.244 0.000 0.993 226 V HN 1.002 nan 8.190 nan 0.000 0.475 227 G N 3.413 111.936 108.800 -0.462 0.000 3.108 227 G HA2 0.803 4.760 3.960 -0.005 0.000 0.268 227 G HA3 0.803 4.760 3.960 -0.005 0.000 0.268 227 G C -1.482 172.916 174.900 -0.837 0.000 1.361 227 G CA -0.546 44.168 45.100 -0.644 0.000 1.047 227 G HN 0.378 nan 8.290 nan 0.000 0.540 228 F N -1.244 118.538 119.950 -0.280 0.000 2.620 228 F HA 0.475 4.995 4.527 -0.011 0.000 0.320 228 F C -0.017 175.559 175.800 -0.373 0.000 1.069 228 F CA -1.306 56.379 58.000 -0.524 0.000 0.953 228 F CB 2.117 40.369 39.000 -1.248 0.000 1.322 228 F HN 0.305 nan 8.300 nan 0.000 0.479 229 N N 0.925 119.547 118.700 -0.129 0.000 2.817 229 N HA 0.146 4.884 4.740 -0.005 0.000 0.234 229 N C -1.088 174.514 175.510 0.154 0.000 1.066 229 N CA -0.120 52.943 53.050 0.022 0.000 0.926 229 N CB -0.164 38.355 38.487 0.053 0.000 1.176 229 N HN 0.439 nan 8.380 nan 0.000 0.506 230 Y N 1.030 121.411 120.300 0.136 0.000 2.681 230 Y HA 0.364 4.910 4.550 -0.008 0.000 0.267 230 Y C 0.558 176.509 175.900 0.085 0.000 1.166 230 Y CA -0.652 57.504 58.100 0.094 0.000 1.209 230 Y CB -0.067 38.435 38.460 0.071 0.000 1.161 230 Y HN 0.170 nan 8.280 nan 0.000 0.534 231 R N 0.743 121.381 120.500 0.230 0.000 2.643 231 R HA 0.235 4.573 4.340 -0.005 0.000 0.270 231 R C 0.298 176.692 176.300 0.156 0.000 1.061 231 R CA -0.148 56.052 56.100 0.167 0.000 1.107 231 R CB 0.743 31.126 30.300 0.138 0.000 0.999 231 R HN 0.196 nan 8.270 nan 0.000 0.460 232 M N 1.501 121.189 119.600 0.147 0.000 2.288 232 M HA 0.164 4.641 4.480 -0.005 0.000 0.334 232 M C -0.015 176.374 176.300 0.147 0.000 1.150 232 M CA -0.206 55.186 55.300 0.154 0.000 1.118 232 M CB 1.374 34.083 32.600 0.181 0.000 1.501 232 M HN 0.742 nan 8.290 nan 0.000 0.462 233 T N 0.192 114.829 114.554 0.138 0.000 2.899 233 T HA 0.222 4.570 4.350 -0.005 0.000 0.284 233 T C 0.713 175.502 174.700 0.147 0.000 1.004 233 T CA -0.746 61.436 62.100 0.135 0.000 1.043 233 T CB 0.868 69.804 68.868 0.113 0.000 1.013 233 T HN 0.811 nan 8.240 nan 0.000 0.518 234 N N 0.441 119.247 118.700 0.177 0.000 2.149 234 N HA -0.064 4.674 4.740 -0.005 0.000 0.188 234 N C 1.630 177.221 175.510 0.135 0.000 1.019 234 N CA 1.126 54.312 53.050 0.226 0.000 0.857 234 N CB -0.615 38.056 38.487 0.306 0.000 0.997 234 N HN 0.713 nan 8.380 nan 0.000 0.426 235 I N 0.276 120.897 120.570 0.085 0.000 2.179 235 I HA -0.302 3.866 4.170 -0.005 0.000 0.242 235 I C 2.192 178.273 176.117 -0.061 0.000 1.088 235 I CA 1.137 62.434 61.300 -0.005 0.000 1.357 235 I CB -0.163 37.847 38.000 0.017 0.000 1.051 235 I HN 0.269 nan 8.210 nan 0.000 0.409 236 Q N 0.250 120.051 119.800 0.001 0.000 2.050 236 Q HA -0.182 4.155 4.340 -0.005 0.000 0.202 236 Q C 2.374 178.323 176.000 -0.085 0.000 0.980 236 Q CA 1.963 57.759 55.803 -0.012 0.000 0.840 236 Q CB -0.287 28.497 28.738 0.077 0.000 0.898 236 Q HN 0.572 nan 8.270 nan 0.000 0.424 237 A N 0.701 123.523 122.820 0.004 0.000 1.972 237 A HA -0.126 4.191 4.320 -0.005 0.000 0.219 237 A C 2.223 179.639 177.584 -0.279 0.000 1.169 237 A CA 1.500 53.544 52.037 0.011 0.000 0.635 237 A CB -0.828 18.343 19.000 0.284 0.000 0.810 237 A HN 0.413 nan 8.150 nan 0.000 0.446 238 A N 0.321 122.932 122.820 -0.348 0.000 1.865 238 A HA -0.140 4.178 4.320 -0.005 0.000 0.217 238 A C 2.104 179.439 177.584 -0.416 0.000 1.191 238 A CA 1.654 53.226 52.037 -0.776 0.000 0.623 238 A CB -0.704 17.692 19.000 -1.006 0.000 0.826 238 A HN 0.495 nan 8.150 nan 0.000 0.444 239 I N -0.250 120.109 120.570 -0.353 0.000 2.208 239 I HA -0.223 3.945 4.170 -0.005 0.000 0.245 239 I C 2.650 178.510 176.117 -0.428 0.000 1.097 239 I CA 1.213 62.329 61.300 -0.308 0.000 1.363 239 I CB -0.595 37.267 38.000 -0.230 0.000 1.051 239 I HN 0.413 nan 8.210 nan 0.000 0.413 240 G N 0.694 109.068 108.800 -0.709 0.000 2.408 240 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.217 240 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.217 240 G C 1.654 175.845 174.900 -1.182 0.000 1.150 240 G CA 0.364 44.730 45.100 -1.224 0.000 0.776 240 G HN 0.237 nan 8.290 nan 0.000 0.542 241 L N 1.229 121.899 121.223 -0.921 0.000 2.027 241 L HA 0.175 4.512 4.340 -0.005 0.000 0.206 241 L C 3.114 179.965 176.870 -0.032 0.000 1.074 241 L CA 2.083 56.753 54.840 -0.283 0.000 0.745 241 L CB -0.550 41.520 42.059 0.017 0.000 0.898 241 L HN 0.217 nan 8.230 nan 0.000 0.433 242 A N -1.288 121.539 122.820 0.012 0.000 1.940 242 A HA -0.241 4.076 4.320 -0.005 0.000 0.219 242 A C 2.201 179.732 177.584 -0.089 0.000 1.176 242 A CA 1.744 53.732 52.037 -0.083 0.000 0.631 242 A CB -0.537 18.244 19.000 -0.365 0.000 0.814 242 A HN 0.618 nan 8.150 nan 0.000 0.446 243 Q N -1.212 118.508 119.800 -0.134 0.000 2.079 243 Q HA -0.119 4.219 4.340 -0.005 0.000 0.200 243 Q C 2.073 178.080 176.000 0.010 0.000 0.974 243 Q CA 1.272 57.050 55.803 -0.043 0.000 0.840 243 Q CB -0.440 28.193 28.738 -0.176 0.000 0.898 243 Q HN 0.580 nan 8.270 nan 0.000 0.430 244 L N 1.661 122.850 121.223 -0.058 0.000 2.265 244 L HA -0.138 4.200 4.340 -0.005 0.000 0.215 244 L C 1.815 178.668 176.870 -0.028 0.000 1.117 244 L CA 1.570 56.389 54.840 -0.036 0.000 0.782 244 L CB -0.320 41.781 42.059 0.070 0.000 0.914 244 L HN 0.165 nan 8.230 nan 0.000 0.441 245 E N -0.581 119.626 120.200 0.011 0.000 2.153 245 E HA -0.181 4.166 4.350 -0.005 0.000 0.194 245 E C 1.329 177.923 176.600 -0.010 0.000 0.988 245 E CA 0.987 57.399 56.400 0.021 0.000 0.811 245 E CB 0.004 29.731 29.700 0.044 0.000 0.746 245 E HN 0.459 nan 8.360 nan 0.000 0.466 246 R N 0.302 120.788 120.500 -0.024 0.000 2.609 246 R HA 0.111 4.448 4.340 -0.005 0.000 0.326 246 R C 1.577 177.844 176.300 -0.055 0.000 1.090 246 R CA -0.187 55.850 56.100 -0.104 0.000 1.072 246 R CB 0.636 30.784 30.300 -0.253 0.000 1.330 246 R HN 0.004 nan 8.270 nan 0.000 0.572 247 V N 0.979 120.903 119.914 0.016 0.000 2.332 247 V HA -0.272 3.846 4.120 -0.005 0.000 0.248 247 V C 1.361 177.506 176.094 0.085 0.000 1.055 247 V CA 2.126 64.462 62.300 0.061 0.000 1.038 247 V CB 0.001 31.710 31.823 -0.189 0.000 0.651 247 V HN 0.356 nan 8.190 nan 0.000 0.450 248 D N -0.465 119.969 120.400 0.055 0.000 2.144 248 D HA -0.183 4.454 4.640 -0.005 0.000 0.199 248 D C 2.111 178.433 176.300 0.036 0.000 0.984 248 D CA 1.636 55.683 54.000 0.078 0.000 0.834 248 D CB -0.041 40.804 40.800 0.075 0.000 0.955 248 D HN 0.568 nan 8.370 nan 0.000 0.465 249 E N -0.026 120.148 120.200 -0.042 0.000 2.047 249 E HA -0.139 4.208 4.350 -0.005 0.000 0.191 249 E C 2.013 178.566 176.600 -0.079 0.000 0.987 249 E CA 0.948 57.287 56.400 -0.101 0.000 0.799 249 E CB -0.285 29.292 29.700 -0.206 0.000 0.752 249 E HN 0.506 nan 8.360 nan 0.000 0.449 250 H N -0.146 118.945 119.070 0.036 0.000 2.319 250 H HA -0.106 4.447 4.556 -0.004 0.000 0.299 250 H C 2.048 177.424 175.328 0.080 0.000 1.092 250 H CA 1.417 57.500 56.048 0.058 0.000 1.302 250 H CB -0.109 29.692 29.762 0.066 0.000 1.373 250 H HN 0.061 nan 8.280 nan 0.000 0.497 251 L N -0.008 121.341 121.223 0.209 0.000 2.046 251 L HA -0.210 4.127 4.340 -0.005 0.000 0.208 251 L C 2.811 179.750 176.870 0.115 0.000 1.077 251 L CA 0.799 55.749 54.840 0.183 0.000 0.747 251 L CB -0.499 41.673 42.059 0.188 0.000 0.896 251 L HN 0.375 nan 8.230 nan 0.000 0.432 252 A N 0.014 122.875 122.820 0.069 0.000 1.908 252 A HA -0.218 4.099 4.320 -0.005 0.000 0.218 252 A C 2.514 180.081 177.584 -0.028 0.000 1.181 252 A CA 1.855 53.901 52.037 0.015 0.000 0.627 252 A CB -0.703 18.295 19.000 -0.002 0.000 0.818 252 A HN 0.426 nan 8.150 nan 0.000 0.445 253 A N -0.683 122.132 122.820 -0.007 0.000 1.930 253 A HA -0.126 4.191 4.320 -0.005 0.000 0.217 253 A C 2.226 179.761 177.584 -0.082 0.000 1.175 253 A CA 1.639 53.647 52.037 -0.048 0.000 0.627 253 A CB -0.406 18.608 19.000 0.023 0.000 0.815 253 A HN 0.526 nan 8.150 nan 0.000 0.443 254 R N -0.624 119.883 120.500 0.012 0.000 2.073 254 R HA -0.118 4.220 4.340 -0.005 0.000 0.234 254 R C 2.201 178.452 176.300 -0.081 0.000 1.134 254 R CA 1.636 57.749 56.100 0.022 0.000 0.952 254 R CB -0.292 30.105 30.300 0.161 0.000 0.850 254 R HN 0.693 nan 8.270 nan 0.000 0.433 255 E N -0.189 119.977 120.200 -0.056 0.000 2.114 255 E HA -0.280 4.067 4.350 -0.005 0.000 0.199 255 E C 2.064 178.498 176.600 -0.277 0.000 1.008 255 E CA 1.466 57.798 56.400 -0.113 0.000 0.810 255 E CB 0.022 29.686 29.700 -0.060 0.000 0.739 255 E HN 0.173 nan 8.360 nan 0.000 0.456 256 R N -0.168 120.120 120.500 -0.354 0.000 2.073 256 R HA -0.137 4.200 4.340 -0.005 0.000 0.234 256 R C 2.289 177.958 176.300 -1.051 0.000 1.134 256 R CA 1.414 57.117 56.100 -0.662 0.000 0.952 256 R CB -0.108 29.806 30.300 -0.643 0.000 0.850 256 R HN 0.069 nan 8.270 nan 0.000 0.433 257 V N 0.114 119.577 119.914 -0.752 0.000 2.407 257 V HA -0.215 3.902 4.120 -0.005 0.000 0.248 257 V C 2.305 178.134 176.094 -0.441 0.000 1.055 257 V CA 1.507 63.450 62.300 -0.595 0.000 1.049 257 V CB -0.328 31.337 31.823 -0.262 0.000 0.662 257 V HN 0.176 nan 8.190 nan 0.000 0.455 258 V N 1.167 120.845 119.914 -0.393 0.000 2.343 258 V HA -0.190 3.927 4.120 -0.005 0.000 0.247 258 V C 2.669 178.537 176.094 -0.376 0.000 1.051 258 V CA 2.217 64.261 62.300 -0.426 0.000 1.036 258 V CB -1.396 30.076 31.823 -0.585 0.000 0.654 258 V HN 0.611 nan 8.190 nan 0.000 0.451 259 G N -0.984 107.587 108.800 -0.383 0.000 2.440 259 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.218 259 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.218 259 G C 1.279 176.099 174.900 -0.132 0.000 1.154 259 G CA 0.806 45.747 45.100 -0.264 0.000 0.767 259 G HN 0.505 nan 8.290 nan 0.000 0.552 260 W N 0.085 121.247 121.300 -0.230 0.000 2.355 260 W HA 0.028 4.686 4.660 -0.005 0.000 0.309 260 W C 2.298 178.633 176.519 -0.308 0.000 1.206 260 W CA 0.401 57.580 57.345 -0.276 0.000 1.284 260 W CB -1.415 27.834 29.460 -0.352 0.000 1.145 260 W HN 0.226 nan 8.180 nan 0.000 0.502 261 Y N 0.680 120.858 120.300 -0.203 0.000 2.089 261 Y HA -0.244 4.303 4.550 -0.005 0.000 0.282 261 Y C 2.565 178.334 175.900 -0.218 0.000 1.139 261 Y CA 2.026 59.890 58.100 -0.393 0.000 1.123 261 Y CB -1.264 36.484 38.460 -1.187 0.000 0.980 261 Y HN -0.148 nan 8.280 nan 0.000 0.493 262 E N 0.487 120.665 120.200 -0.036 0.000 2.113 262 E HA -0.290 4.058 4.350 -0.005 0.000 0.210 262 E C 2.143 178.782 176.600 0.065 0.000 1.040 262 E CA 2.086 58.523 56.400 0.062 0.000 0.847 262 E CB -0.357 29.349 29.700 0.010 0.000 0.755 262 E HN 0.543 nan 8.360 nan 0.000 0.459 263 Q N -0.239 119.588 119.800 0.045 0.000 1.942 263 Q HA -0.110 4.228 4.340 -0.005 0.000 0.203 263 Q C 2.142 178.169 176.000 0.045 0.000 0.987 263 Q CA 2.044 57.876 55.803 0.048 0.000 0.844 263 Q CB -0.140 28.633 28.738 0.058 0.000 0.911 263 Q HN 0.177 nan 8.270 nan 0.000 0.423 264 K N 0.399 120.818 120.400 0.032 0.000 2.286 264 K HA -0.198 4.119 4.320 -0.005 0.000 0.203 264 K C 1.896 178.528 176.600 0.052 0.000 1.045 264 K CA 0.750 57.049 56.287 0.020 0.000 0.935 264 K CB -0.227 32.262 32.500 -0.018 0.000 0.737 264 K HN 0.081 nan 8.250 nan 0.000 0.460 265 L N 1.507 122.784 121.223 0.089 0.000 2.081 265 L HA -0.211 4.127 4.340 -0.005 0.000 0.212 265 L C 2.354 179.271 176.870 0.079 0.000 1.080 265 L CA 1.774 56.682 54.840 0.114 0.000 0.754 265 L CB -1.001 41.153 42.059 0.160 0.000 0.893 265 L HN 0.236 nan 8.230 nan 0.000 0.433 266 A N -0.316 122.542 122.820 0.063 0.000 1.954 266 A HA -0.297 4.020 4.320 -0.005 0.000 0.222 266 A C 1.983 179.590 177.584 0.039 0.000 1.199 266 A CA 2.035 54.100 52.037 0.048 0.000 0.657 266 A CB -0.723 18.299 19.000 0.037 0.000 0.823 266 A HN 0.525 nan 8.150 nan 0.000 0.463 267 R N -0.747 119.774 120.500 0.035 0.000 4.160 267 R HA 0.344 4.681 4.340 -0.005 0.000 0.216 267 R C -0.047 176.272 176.300 0.031 0.000 2.009 267 R CA 0.296 56.412 56.100 0.027 0.000 1.664 267 R CB -0.381 29.929 30.300 0.017 0.000 1.216 267 R HN 0.543 nan 8.270 nan 0.000 0.648 268 L N -2.280 118.966 121.223 0.038 0.000 3.515 268 L HA 0.280 4.618 4.340 -0.005 0.000 0.322 268 L C 1.254 178.144 176.870 0.035 0.000 1.225 268 L CA -0.044 54.819 54.840 0.038 0.000 1.104 268 L CB 0.585 42.674 42.059 0.049 0.000 1.506 268 L HN 0.411 nan 8.230 nan 0.000 0.624 269 G N 2.560 111.380 108.800 0.034 0.000 2.622 269 G HA2 -0.435 3.522 3.960 -0.005 0.000 0.307 269 G HA3 -0.435 3.522 3.960 -0.005 0.000 0.307 269 G C 0.450 175.369 174.900 0.032 0.000 1.226 269 G CA 0.866 45.984 45.100 0.030 0.000 0.997 269 G HN 0.526 nan 8.290 nan 0.000 0.551 270 N N 0.425 119.141 118.700 0.027 0.000 2.203 270 N HA 0.166 4.904 4.740 -0.005 0.000 0.207 270 N C 1.573 177.099 175.510 0.026 0.000 1.130 270 N CA 0.588 53.654 53.050 0.027 0.000 0.861 270 N CB 0.135 38.635 38.487 0.022 0.000 1.005 270 N HN 0.632 nan 8.380 nan 0.000 0.507 271 R N 0.216 120.731 120.500 0.026 0.000 2.249 271 R HA -0.039 4.298 4.340 -0.005 0.000 0.230 271 R C 0.426 176.743 176.300 0.028 0.000 1.121 271 R CA 1.058 57.173 56.100 0.025 0.000 0.997 271 R CB -0.009 30.306 30.300 0.025 0.000 0.867 271 R HN 0.351 nan 8.270 nan 0.000 0.465 272 V N -4.216 115.718 119.914 0.033 0.000 3.181 272 V HA 0.538 4.655 4.120 -0.005 0.000 0.308 272 V C -0.891 175.226 176.094 0.038 0.000 1.214 272 V CA -0.844 61.477 62.300 0.035 0.000 1.053 272 V CB 2.522 34.369 31.823 0.041 0.000 1.069 272 V HN -0.185 nan 8.190 nan 0.000 0.441 273 T N 2.479 117.054 114.554 0.036 0.000 2.840 273 T HA 0.478 4.825 4.350 -0.005 0.000 0.287 273 T C -0.505 174.212 174.700 0.028 0.000 0.991 273 T CA -0.677 61.444 62.100 0.036 0.000 0.964 273 T CB 1.176 70.063 68.868 0.031 0.000 0.954 273 T HN 1.147 nan 8.240 nan 0.000 0.438 274 K N 3.134 123.556 120.400 0.037 0.000 2.237 274 K HA 0.385 4.702 4.320 -0.005 0.000 0.270 274 K C -2.473 174.127 176.600 -0.000 0.000 1.015 274 K CA -1.556 54.738 56.287 0.010 0.000 0.949 274 K CB 0.062 32.616 32.500 0.091 0.000 0.976 274 K HN 0.157 nan 8.250 nan 0.000 0.472 275 P HA -0.075 nan 4.420 nan 0.000 0.261 275 P C -0.872 176.522 177.300 0.157 0.000 1.203 275 P CA 0.256 63.386 63.100 0.050 0.000 0.767 275 P CB 0.151 31.857 31.700 0.010 0.000 0.785 276 H N 3.335 122.439 119.070 0.057 0.000 2.815 276 H HA 0.214 4.767 4.556 -0.005 0.000 0.350 276 H C -0.646 174.769 175.328 0.145 0.000 1.080 276 H CA 0.182 56.268 56.048 0.063 0.000 1.433 276 H CB 0.474 30.227 29.762 -0.014 0.000 1.432 276 H HN 0.046 nan 8.280 nan 0.000 0.592 277 V N 5.305 124.898 119.914 -0.535 0.000 2.325 277 V HA 0.441 4.558 4.120 -0.005 0.000 0.280 277 V C 0.186 175.993 176.094 -0.479 0.000 1.016 277 V CA -0.487 61.662 62.300 -0.251 0.000 0.818 277 V CB 0.700 32.532 31.823 0.014 0.000 1.019 277 V HN 1.097 nan 8.190 nan 0.000 0.434 278 A N 5.034 127.680 122.820 -0.291 0.000 2.483 278 A HA 0.500 4.817 4.320 -0.005 0.000 0.238 278 A C 0.646 178.207 177.584 -0.038 0.000 1.070 278 A CA -0.060 51.916 52.037 -0.101 0.000 0.770 278 A CB 0.180 19.209 19.000 0.048 0.000 1.008 278 A HN 0.907 nan 8.150 nan 0.000 0.497 279 L N 1.946 123.164 121.223 -0.009 0.000 2.688 279 L HA 0.086 4.423 4.340 -0.005 0.000 0.234 279 L C 1.550 178.395 176.870 -0.042 0.000 1.192 279 L CA 0.579 55.412 54.840 -0.012 0.000 0.984 279 L CB -0.833 41.226 42.059 -0.001 0.000 1.232 279 L HN 0.894 nan 8.230 nan 0.000 0.465 280 T N -3.142 111.381 114.554 -0.052 0.000 3.100 280 T HA 0.452 4.799 4.350 -0.005 0.000 0.253 280 T C 0.942 175.537 174.700 -0.175 0.000 1.118 280 T CA 0.374 62.365 62.100 -0.181 0.000 1.058 280 T CB 0.481 69.234 68.868 -0.192 0.000 0.953 280 T HN 0.476 nan 8.240 nan 0.000 0.515 281 G N 0.657 109.428 108.800 -0.048 0.000 2.367 281 G HA2 0.357 4.314 3.960 -0.005 0.000 0.272 281 G HA3 0.357 4.314 3.960 -0.005 0.000 0.272 281 G C -1.806 173.119 174.900 0.042 0.000 1.271 281 G CA -1.201 43.892 45.100 -0.012 0.000 0.893 281 G HN 0.360 nan 8.290 nan 0.000 0.485 282 R N 0.223 120.761 120.500 0.064 0.000 2.265 282 R HA 0.493 4.830 4.340 -0.005 0.000 0.319 282 R C -0.988 175.409 176.300 0.161 0.000 1.006 282 R CA -0.644 55.523 56.100 0.113 0.000 0.880 282 R CB 0.595 30.958 30.300 0.105 0.000 1.077 282 R HN 0.624 nan 8.270 nan 0.000 0.454 283 H N 5.140 124.249 119.070 0.065 0.000 2.556 283 H HA 0.133 4.686 4.556 -0.005 0.000 0.310 283 H C 0.541 175.921 175.328 0.086 0.000 1.057 283 H CA -0.699 55.338 56.048 -0.018 0.000 1.264 283 H CB 1.578 31.244 29.762 -0.160 0.000 1.404 283 H HN 0.474 nan 8.280 nan 0.000 0.462 284 V N 2.695 122.878 119.914 0.449 0.000 3.623 284 V HA 0.158 4.275 4.120 -0.005 0.000 0.271 284 V C 0.459 176.854 176.094 0.502 0.000 1.248 284 V CA -0.138 62.412 62.300 0.416 0.000 1.156 284 V CB -1.494 30.538 31.823 0.347 0.000 0.870 284 V HN 0.655 nan 8.190 nan 0.000 0.453 285 F N 0.216 120.461 119.950 0.491 0.000 2.555 285 F HA -0.216 4.309 4.527 -0.005 0.000 0.252 285 F C 1.034 177.053 175.800 0.365 0.000 1.036 285 F CA 0.924 59.099 58.000 0.292 0.000 0.963 285 F CB -1.614 37.419 39.000 0.054 0.000 1.076 285 F HN 0.600 nan 8.300 nan 0.000 0.832 286 W N 2.377 123.899 121.300 0.369 0.000 2.388 286 W HA 0.082 4.740 4.660 -0.005 0.000 0.294 286 W C 0.652 177.351 176.519 0.301 0.000 1.212 286 W CA 1.198 58.731 57.345 0.314 0.000 1.271 286 W CB 0.208 29.843 29.460 0.292 0.000 1.126 286 W HN 0.120 nan 8.180 nan 0.000 0.535 287 M N 0.190 119.811 119.600 0.035 0.000 2.446 287 M HA 0.139 4.616 4.480 -0.005 0.000 0.294 287 M C -1.852 174.477 176.300 0.048 0.000 1.158 287 M CA -1.155 53.992 55.300 -0.255 0.000 0.899 287 M CB 1.238 33.413 32.600 -0.709 0.000 1.687 287 M HN -0.122 nan 8.290 nan 0.000 0.455 288 Y N 1.937 122.168 120.300 -0.115 0.000 2.477 288 Y HA 0.420 4.967 4.550 -0.005 0.000 0.349 288 Y C -0.404 175.323 175.900 -0.288 0.000 0.977 288 Y CA 0.188 58.222 58.100 -0.110 0.000 1.214 288 Y CB 0.618 38.851 38.460 -0.380 0.000 1.124 288 Y HN 0.559 nan 8.280 nan 0.000 0.521 289 T N 6.582 120.874 114.554 -0.437 0.000 2.779 289 T HA 0.551 4.898 4.350 -0.005 0.000 0.280 289 T C -0.528 173.992 174.700 -0.301 0.000 0.987 289 T CA -0.687 61.134 62.100 -0.466 0.000 0.966 289 T CB 0.719 69.134 68.868 -0.755 0.000 0.933 289 T HN 0.488 nan 8.240 nan 0.000 0.442 290 V N 1.286 121.076 119.914 -0.207 0.000 2.919 290 V HA 0.721 4.838 4.120 -0.005 0.000 0.316 290 V C -0.525 175.575 176.094 0.010 0.000 1.077 290 V CA -1.447 60.805 62.300 -0.079 0.000 0.977 290 V CB 1.846 33.631 31.823 -0.062 0.000 1.039 290 V HN 0.752 nan 8.190 nan 0.000 0.441 291 R N 2.486 123.030 120.500 0.072 0.000 2.343 291 R HA 0.598 4.936 4.340 -0.005 0.000 0.320 291 R C -0.524 175.803 176.300 0.044 0.000 0.956 291 R CA -0.693 55.459 56.100 0.087 0.000 0.836 291 R CB 1.656 32.033 30.300 0.129 0.000 1.151 291 R HN 0.718 nan 8.270 nan 0.000 0.450 292 L N 0.938 122.178 121.223 0.028 0.000 2.453 292 L HA 0.031 4.369 4.340 -0.005 0.000 0.274 292 L C 1.316 178.203 176.870 0.029 0.000 1.270 292 L CA 0.217 55.071 54.840 0.023 0.000 0.822 292 L CB -0.046 42.023 42.059 0.017 0.000 1.091 292 L HN 0.671 nan 8.230 nan 0.000 0.546 293 G N -0.683 108.132 108.800 0.025 0.000 2.377 293 G HA2 0.235 4.193 3.960 -0.005 0.000 0.299 293 G HA3 0.235 4.193 3.960 -0.005 0.000 0.299 293 G C 0.389 175.302 174.900 0.022 0.000 1.150 293 G CA -0.395 44.719 45.100 0.023 0.000 0.847 293 G HN 0.830 nan 8.290 nan 0.000 0.501 294 E N 1.468 121.681 120.200 0.021 0.000 2.038 294 E HA -0.122 4.226 4.350 -0.005 0.000 0.195 294 E C 2.571 179.182 176.600 0.018 0.000 1.000 294 E CA 1.554 57.966 56.400 0.020 0.000 0.803 294 E CB -0.291 29.420 29.700 0.019 0.000 0.750 294 E HN 0.596 nan 8.360 nan 0.000 0.448 295 G N 0.959 109.769 108.800 0.016 0.000 2.450 295 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.220 295 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.220 295 G C 0.562 175.470 174.900 0.015 0.000 1.130 295 G CA 0.344 45.453 45.100 0.015 0.000 0.760 295 G HN 0.167 nan 8.290 nan 0.000 0.557 296 L N 1.416 122.649 121.223 0.016 0.000 2.667 296 L HA -0.084 4.254 4.340 -0.005 0.000 0.296 296 L C 1.643 178.522 176.870 0.015 0.000 1.252 296 L CA 0.040 54.889 54.840 0.015 0.000 0.891 296 L CB 0.515 42.584 42.059 0.017 0.000 1.141 296 L HN 0.073 nan 8.230 nan 0.000 0.501 297 S N -0.314 115.394 115.700 0.013 0.000 2.478 297 S HA -0.045 4.422 4.470 -0.005 0.000 0.222 297 S C 0.849 175.457 174.600 0.013 0.000 1.008 297 S CA 0.518 58.726 58.200 0.013 0.000 0.928 297 S CB 0.040 63.246 63.200 0.011 0.000 0.781 297 S HN 0.824 nan 8.310 nan 0.000 0.518 298 T N 2.620 117.182 114.554 0.013 0.000 2.788 298 T HA 0.359 4.707 4.350 -0.005 0.000 0.280 298 T C 0.267 174.976 174.700 0.015 0.000 0.984 298 T CA -0.165 61.943 62.100 0.013 0.000 0.972 298 T CB 0.779 69.654 68.868 0.012 0.000 1.039 298 T HN 0.363 nan 8.240 nan 0.000 0.530 299 T N 0.871 115.435 114.554 0.016 0.000 2.929 299 T HA 0.398 4.745 4.350 -0.005 0.000 0.284 299 T C 1.276 175.986 174.700 0.016 0.000 1.014 299 T CA -0.922 61.189 62.100 0.018 0.000 1.051 299 T CB 1.420 70.300 68.868 0.021 0.000 1.028 299 T HN 0.538 nan 8.240 nan 0.000 0.485 300 R N 1.062 121.572 120.500 0.018 0.000 2.080 300 R HA -0.120 4.217 4.340 -0.005 0.000 0.236 300 R C 1.182 177.486 176.300 0.007 0.000 1.137 300 R CA 2.202 58.307 56.100 0.009 0.000 0.943 300 R CB -1.071 29.234 30.300 0.008 0.000 0.846 300 R HN 0.789 nan 8.270 nan 0.000 0.431 301 D N 0.306 120.718 120.400 0.019 0.000 2.218 301 D HA -0.154 4.484 4.640 -0.005 0.000 0.204 301 D C 1.851 178.161 176.300 0.016 0.000 0.976 301 D CA 0.852 54.864 54.000 0.021 0.000 0.853 301 D CB -0.105 40.718 40.800 0.038 0.000 0.939 301 D HN 0.182 nan 8.370 nan 0.000 0.481 302 Q N 0.556 120.365 119.800 0.016 0.000 2.046 302 Q HA -0.062 4.276 4.340 -0.005 0.000 0.200 302 Q C 2.160 178.166 176.000 0.010 0.000 0.975 302 Q CA 0.849 56.660 55.803 0.014 0.000 0.836 302 Q CB -0.538 28.208 28.738 0.014 0.000 0.896 302 Q HN 0.124 nan 8.270 nan 0.000 0.428 303 V N 0.743 120.662 119.914 0.008 0.000 2.282 303 V HA -0.282 3.836 4.120 -0.005 0.000 0.249 303 V C 2.327 178.423 176.094 0.002 0.000 1.057 303 V CA 1.933 64.236 62.300 0.005 0.000 1.032 303 V CB -0.589 31.235 31.823 0.002 0.000 0.645 303 V HN 0.371 nan 8.190 nan 0.000 0.447 304 I N -0.875 119.694 120.570 -0.002 0.000 2.454 304 I HA -0.235 3.932 4.170 -0.005 0.000 0.254 304 I C 2.529 178.649 176.117 0.005 0.000 1.156 304 I CA 1.482 62.779 61.300 -0.005 0.000 1.433 304 I CB -0.281 37.712 38.000 -0.011 0.000 1.082 304 I HN 0.291 nan 8.210 nan 0.000 0.432 305 K N 0.409 120.814 120.400 0.009 0.000 2.044 305 K HA -0.131 4.186 4.320 -0.005 0.000 0.204 305 K C 1.668 178.275 176.600 0.011 0.000 1.049 305 K CA 1.216 57.510 56.287 0.012 0.000 0.945 305 K CB -0.008 32.500 32.500 0.014 0.000 0.724 305 K HN 0.180 nan 8.250 nan 0.000 0.440 306 D N 1.125 121.531 120.400 0.010 0.000 2.149 306 D HA -0.162 4.475 4.640 -0.005 0.000 0.198 306 D C 1.907 178.213 176.300 0.010 0.000 0.990 306 D CA 1.035 55.041 54.000 0.010 0.000 0.839 306 D CB -0.122 40.684 40.800 0.010 0.000 0.948 306 D HN 0.137 nan 8.370 nan 0.000 0.460 307 L N 0.456 121.685 121.223 0.011 0.000 2.005 307 L HA -0.154 4.183 4.340 -0.005 0.000 0.207 307 L C 2.261 179.139 176.870 0.014 0.000 1.072 307 L CA 1.107 55.955 54.840 0.012 0.000 0.744 307 L CB -0.407 41.660 42.059 0.013 0.000 0.895 307 L HN -0.076 nan 8.230 nan 0.000 0.433 308 D N 0.263 120.671 120.400 0.014 0.000 2.133 308 D HA -0.239 4.399 4.640 -0.005 0.000 0.195 308 D C 2.131 178.439 176.300 0.015 0.000 0.997 308 D CA 1.577 55.587 54.000 0.016 0.000 0.840 308 D CB 0.064 40.875 40.800 0.017 0.000 0.947 308 D HN 0.274 nan 8.370 nan 0.000 0.452 309 A N 0.252 123.080 122.820 0.013 0.000 1.927 309 A HA -0.147 4.171 4.320 -0.005 0.000 0.220 309 A C 2.202 179.792 177.584 0.010 0.000 1.185 309 A CA 1.268 53.311 52.037 0.011 0.000 0.639 309 A CB -0.849 18.157 19.000 0.010 0.000 0.820 309 A HN 0.416 nan 8.150 nan 0.000 0.451 310 L N -0.591 120.637 121.223 0.010 0.000 2.682 310 L HA 0.191 4.528 4.340 -0.005 0.000 0.240 310 L C 1.564 178.439 176.870 0.009 0.000 1.178 310 L CA 0.338 55.183 54.840 0.008 0.000 0.970 310 L CB -0.855 41.208 42.059 0.007 0.000 1.179 310 L HN 0.627 nan 8.230 nan 0.000 0.435 311 G N 0.929 109.736 108.800 0.012 0.000 2.166 311 G HA2 -0.308 3.650 3.960 -0.005 0.000 0.260 311 G HA3 -0.308 3.650 3.960 -0.005 0.000 0.260 311 G C 0.250 175.162 174.900 0.020 0.000 0.986 311 G CA 0.088 45.196 45.100 0.014 0.000 0.683 311 G HN 0.408 nan 8.290 nan 0.000 0.527 312 I N 1.088 121.670 120.570 0.020 0.000 2.330 312 I HA 0.304 4.471 4.170 -0.005 0.000 0.289 312 I C 0.402 176.536 176.117 0.028 0.000 1.001 312 I CA -0.644 60.672 61.300 0.027 0.000 1.193 312 I CB 1.478 39.493 38.000 0.026 0.000 1.345 312 I HN 0.310 nan 8.210 nan 0.000 0.461 313 E N 7.013 127.234 120.200 0.035 0.000 2.197 313 E HA 0.504 4.851 4.350 -0.005 0.000 0.281 313 E C -0.931 175.681 176.600 0.020 0.000 0.995 313 E CA -0.353 56.065 56.400 0.029 0.000 0.808 313 E CB 1.484 31.205 29.700 0.036 0.000 1.093 313 E HN 0.670 nan 8.360 nan 0.000 0.394 314 S N 4.019 119.719 115.700 -0.001 0.000 2.732 314 S HA 0.732 5.199 4.470 -0.005 0.000 0.293 314 S C -0.680 173.889 174.600 -0.052 0.000 1.159 314 S CA -1.131 57.049 58.200 -0.034 0.000 0.847 314 S CB 1.899 65.074 63.200 -0.042 0.000 1.169 314 S HN 0.503 nan 8.310 nan 0.000 0.501 315 R N 0.674 121.111 120.500 -0.105 0.000 2.771 315 R HA 0.672 5.009 4.340 -0.005 0.000 0.274 315 R C -3.097 173.092 176.300 -0.184 0.000 0.987 315 R CA -2.118 53.908 56.100 -0.123 0.000 0.908 315 R CB 1.873 32.089 30.300 -0.140 0.000 1.213 315 R HN 0.588 nan 8.270 nan 0.000 0.468 316 P HA 0.198 nan 4.420 nan 0.000 0.284 316 P C -0.018 177.082 177.300 -0.333 0.000 1.258 316 P CA -0.495 62.471 63.100 -0.224 0.000 0.824 316 P CB 1.024 32.602 31.700 -0.202 0.000 1.038 317 V N 2.888 122.609 119.914 -0.323 0.000 2.901 317 V HA -0.090 4.028 4.120 -0.005 0.000 0.307 317 V C 0.836 176.755 176.094 -0.291 0.000 1.084 317 V CA 0.483 62.572 62.300 -0.352 0.000 1.184 317 V CB -0.982 30.706 31.823 -0.225 0.000 0.941 317 V HN 0.340 nan 8.190 nan 0.000 0.493 318 F N 3.479 123.442 119.950 0.021 0.000 2.629 318 F HA 0.075 4.599 4.527 -0.004 0.000 0.369 318 F C 1.029 176.803 175.800 -0.044 0.000 1.125 318 F CA 0.186 58.177 58.000 -0.015 0.000 1.330 318 F CB -0.306 38.731 39.000 0.062 0.000 1.071 318 F HN 0.455 nan 8.300 nan 0.000 0.595 319 H N 4.131 123.330 119.070 0.215 0.000 2.899 319 H HA 0.136 4.689 4.556 -0.005 0.000 0.303 319 H C -1.920 173.460 175.328 0.088 0.000 1.042 319 H CA -2.052 54.053 56.048 0.097 0.000 1.479 319 H CB 0.259 30.055 29.762 0.058 0.000 1.493 319 H HN 0.269 nan 8.280 nan 0.000 0.534 320 P HA -0.067 nan 4.420 nan 0.000 0.270 320 P C 1.164 178.486 177.300 0.037 0.000 1.223 320 P CA -0.396 62.765 63.100 0.102 0.000 0.785 320 P CB 0.911 32.689 31.700 0.131 0.000 0.923 321 M N 1.690 121.330 119.600 0.067 0.000 2.088 321 M HA -0.208 4.269 4.480 -0.005 0.000 0.256 321 M C 2.158 178.531 176.300 0.121 0.000 1.071 321 M CA 2.167 57.525 55.300 0.095 0.000 1.097 321 M CB -2.376 30.213 32.600 -0.018 0.000 1.315 321 M HN 0.599 nan 8.290 nan 0.000 0.406 322 H N 0.644 119.735 119.070 0.037 0.000 2.543 322 H HA -0.037 4.516 4.556 -0.005 0.000 0.286 322 H C 1.685 177.032 175.328 0.031 0.000 1.037 322 H CA 1.477 57.540 56.048 0.025 0.000 1.250 322 H CB -0.994 28.762 29.762 -0.010 0.000 1.373 322 H HN 0.660 nan 8.280 nan 0.000 0.580 323 I N -2.951 117.429 120.570 -0.315 0.000 3.968 323 I HA 0.266 4.433 4.170 -0.005 0.000 0.328 323 I C 0.461 176.510 176.117 -0.114 0.000 1.290 323 I CA -0.261 60.900 61.300 -0.231 0.000 1.163 323 I CB 0.185 38.006 38.000 -0.299 0.000 1.024 323 I HN -0.079 nan 8.210 nan 0.000 0.413 324 M N 1.280 120.845 119.600 -0.058 0.000 2.528 324 M HA 0.410 4.888 4.480 -0.005 0.000 0.318 324 M C -1.594 174.687 176.300 -0.033 0.000 1.195 324 M CA -1.660 53.613 55.300 -0.045 0.000 1.000 324 M CB 1.045 33.634 32.600 -0.018 0.000 1.615 324 M HN -0.283 nan 8.290 nan 0.000 0.469 325 P HA -0.081 nan 4.420 nan 0.000 0.216 325 P C -1.600 175.642 177.300 -0.096 0.000 1.153 325 P CA 1.545 64.609 63.100 -0.061 0.000 0.858 325 P CB -1.136 30.523 31.700 -0.068 0.000 0.789 326 P HA -0.079 nan 4.420 nan 0.000 0.221 326 P C 0.469 177.443 177.300 -0.545 0.000 1.150 326 P CA 1.335 64.156 63.100 -0.465 0.000 0.800 326 P CB -0.252 31.014 31.700 -0.723 0.000 0.787 327 Y N -2.706 117.639 120.300 0.074 0.000 2.707 327 Y HA 0.489 5.037 4.550 -0.004 0.000 0.249 327 Y C 1.870 177.747 175.900 -0.038 0.000 1.166 327 Y CA -0.688 57.409 58.100 -0.005 0.000 1.184 327 Y CB -0.761 37.654 38.460 -0.075 0.000 1.240 327 Y HN -0.158 nan 8.280 nan 0.000 0.547 328 A N 0.139 123.049 122.820 0.151 0.000 2.019 328 A HA -0.185 4.132 4.320 -0.005 0.000 0.219 328 A C 1.846 179.498 177.584 0.113 0.000 1.164 328 A CA 1.830 53.935 52.037 0.114 0.000 0.644 328 A CB -0.839 18.207 19.000 0.078 0.000 0.805 328 A HN 0.631 nan 8.150 nan 0.000 0.449 329 H N -0.927 118.176 119.070 0.055 0.000 2.556 329 H HA 0.195 4.748 4.556 -0.004 0.000 0.268 329 H C 1.068 176.430 175.328 0.057 0.000 0.996 329 H CA 0.584 56.659 56.048 0.044 0.000 1.157 329 H CB -0.481 29.297 29.762 0.026 0.000 1.355 329 H HN 0.460 nan 8.280 nan 0.000 0.597 330 L N 0.636 121.646 121.223 -0.356 0.000 2.693 330 L HA 0.388 4.725 4.340 -0.005 0.000 0.235 330 L C 1.046 177.847 176.870 -0.114 0.000 1.127 330 L CA -0.236 54.437 54.840 -0.278 0.000 0.914 330 L CB 0.113 41.977 42.059 -0.325 0.000 1.193 330 L HN 0.158 nan 8.230 nan 0.000 0.502 331 A N 0.984 123.785 122.820 -0.031 0.000 2.531 331 A HA 0.337 4.654 4.320 -0.005 0.000 0.236 331 A C 0.650 178.187 177.584 -0.077 0.000 1.062 331 A CA 0.636 52.665 52.037 -0.013 0.000 0.760 331 A CB -0.015 19.042 19.000 0.094 0.000 0.995 331 A HN 0.366 nan 8.150 nan 0.000 0.501 332 T N -1.603 112.860 114.554 -0.152 0.000 2.864 332 T HA 0.533 4.881 4.350 -0.005 0.000 0.289 332 T C 0.243 174.879 174.700 -0.108 0.000 1.082 332 T CA 0.041 62.073 62.100 -0.113 0.000 1.009 332 T CB 1.458 70.256 68.868 -0.117 0.000 1.234 332 T HN 0.579 nan 8.240 nan 0.000 0.526 333 D N -0.878 119.481 120.400 -0.068 0.000 2.363 333 D HA 0.040 4.678 4.640 -0.005 0.000 0.220 333 D C 0.454 176.720 176.300 -0.057 0.000 0.994 333 D CA 0.281 54.254 54.000 -0.046 0.000 0.890 333 D CB -0.128 40.655 40.800 -0.028 0.000 0.906 333 D HN 0.536 nan 8.370 nan 0.000 0.530 334 D N -0.030 120.319 120.400 -0.085 0.000 3.035 334 D HA 0.210 4.847 4.640 -0.005 0.000 0.290 334 D C -0.334 175.903 176.300 -0.105 0.000 1.360 334 D CA -0.304 53.650 54.000 -0.077 0.000 0.862 334 D CB -0.301 40.461 40.800 -0.064 0.000 1.078 334 D HN 0.145 nan 8.370 nan 0.000 0.487 335 L N 0.593 121.734 121.223 -0.136 0.000 3.193 335 L HA 0.290 4.627 4.340 -0.005 0.000 0.305 335 L C 1.827 178.690 176.870 -0.012 0.000 1.299 335 L CA -0.240 54.511 54.840 -0.149 0.000 0.904 335 L CB 0.772 42.550 42.059 -0.467 0.000 1.331 335 L HN -0.134 nan 8.230 nan 0.000 0.588 336 K N 0.603 121.007 120.400 0.006 0.000 2.057 336 K HA -0.070 4.247 4.320 -0.005 0.000 0.206 336 K C 1.950 178.591 176.600 0.069 0.000 1.050 336 K CA 1.206 57.522 56.287 0.048 0.000 0.935 336 K CB 0.223 32.739 32.500 0.027 0.000 0.715 336 K HN 0.275 nan 8.250 nan 0.000 0.439 337 I N 1.131 121.732 120.570 0.052 0.000 2.163 337 I HA -0.250 3.917 4.170 -0.005 0.000 0.243 337 I C 2.504 178.689 176.117 0.114 0.000 1.085 337 I CA 1.414 62.753 61.300 0.065 0.000 1.347 337 I CB -1.622 36.402 38.000 0.040 0.000 1.044 337 I HN 0.095 nan 8.210 nan 0.000 0.408 338 A N 1.024 123.923 122.820 0.132 0.000 1.883 338 A HA -0.242 4.076 4.320 -0.005 0.000 0.217 338 A C 2.258 179.959 177.584 0.194 0.000 1.186 338 A CA 2.043 54.192 52.037 0.187 0.000 0.624 338 A CB -0.812 18.322 19.000 0.223 0.000 0.822 338 A HN 0.503 nan 8.150 nan 0.000 0.444 339 E N -0.119 120.202 120.200 0.203 0.000 2.110 339 E HA -0.070 4.277 4.350 -0.005 0.000 0.193 339 E C 2.252 178.925 176.600 0.122 0.000 0.988 339 E CA 1.108 57.599 56.400 0.152 0.000 0.804 339 E CB -0.350 29.440 29.700 0.149 0.000 0.745 339 E HN 0.632 nan 8.360 nan 0.000 0.458 340 A N 0.651 123.540 122.820 0.115 0.000 1.865 340 A HA -0.228 4.089 4.320 -0.005 0.000 0.217 340 A C 2.404 180.061 177.584 0.121 0.000 1.191 340 A CA 1.477 53.574 52.037 0.099 0.000 0.623 340 A CB -0.985 18.064 19.000 0.081 0.000 0.826 340 A HN 0.417 nan 8.150 nan 0.000 0.444 341 C N -1.009 118.390 119.300 0.164 0.000 2.425 341 C HA 0.044 4.501 4.460 -0.005 0.000 0.277 341 C C 2.926 178.012 174.990 0.160 0.000 1.280 341 C CA 0.507 59.664 59.018 0.232 0.000 1.744 341 C CB -1.638 26.322 27.740 0.367 0.000 1.989 341 C HN 0.718 nan 8.230 nan 0.000 0.491 342 G N -0.045 108.842 108.800 0.144 0.000 2.471 342 G HA2 -0.060 3.897 3.960 -0.005 0.000 0.219 342 G HA3 -0.060 3.897 3.960 -0.005 0.000 0.219 342 G C 1.630 176.585 174.900 0.092 0.000 1.125 342 G CA 0.985 46.152 45.100 0.111 0.000 0.775 342 G HN 0.410 nan 8.290 nan 0.000 0.548 343 V N 2.030 122.001 119.914 0.095 0.000 2.283 343 V HA -0.074 4.043 4.120 -0.005 0.000 0.243 343 V C 2.151 178.278 176.094 0.056 0.000 1.039 343 V CA 2.249 64.596 62.300 0.078 0.000 1.016 343 V CB -0.136 31.730 31.823 0.071 0.000 0.650 343 V HN 0.641 nan 8.190 nan 0.000 0.449 344 D N -0.595 119.841 120.400 0.060 0.000 2.462 344 D HA 0.190 4.827 4.640 -0.005 0.000 0.221 344 D C 0.668 176.989 176.300 0.035 0.000 1.173 344 D CA 0.132 54.160 54.000 0.046 0.000 0.831 344 D CB -0.148 40.686 40.800 0.056 0.000 1.001 344 D HN 0.284 nan 8.370 nan 0.000 0.499 345 G N 0.368 109.177 108.800 0.015 0.000 2.372 345 G HA2 0.516 4.473 3.960 -0.005 0.000 0.283 345 G HA3 0.516 4.473 3.960 -0.005 0.000 0.283 345 G C -1.165 173.650 174.900 -0.142 0.000 1.177 345 G CA -0.486 44.582 45.100 -0.055 0.000 0.842 345 G HN 0.206 nan 8.290 nan 0.000 0.503 346 L N 1.843 122.955 121.223 -0.185 0.000 2.438 346 L HA 0.437 4.775 4.340 -0.005 0.000 0.270 346 L C -1.048 175.642 176.870 -0.300 0.000 0.972 346 L CA -1.028 53.688 54.840 -0.207 0.000 0.831 346 L CB 2.022 44.009 42.059 -0.120 0.000 1.273 346 L HN 0.376 nan 8.230 nan 0.000 0.405 347 N N 5.336 123.830 118.700 -0.342 0.000 2.408 347 N HA 0.423 5.161 4.740 -0.005 0.000 0.257 347 N C -0.788 174.571 175.510 -0.253 0.000 1.064 347 N CA -0.077 52.730 53.050 -0.405 0.000 0.952 347 N CB 1.148 39.366 38.487 -0.448 0.000 1.093 347 N HN 0.532 nan 8.380 nan 0.000 0.490 348 L N 3.343 124.433 121.223 -0.222 0.000 2.357 348 L HA 0.421 4.758 4.340 -0.005 0.000 0.273 348 L C -1.913 174.923 176.870 -0.058 0.000 1.080 348 L CA -2.079 52.683 54.840 -0.130 0.000 0.803 348 L CB 0.828 42.744 42.059 -0.238 0.000 1.174 348 L HN 0.221 nan 8.230 nan 0.000 0.443 349 P HA -0.065 nan 4.420 nan 0.000 0.257 349 P C -1.077 176.289 177.300 0.110 0.000 1.162 349 P CA 0.517 63.668 63.100 0.085 0.000 0.762 349 P CB 0.103 31.870 31.700 0.111 0.000 0.753 350 T N 3.078 117.671 114.554 0.065 0.000 3.066 350 T HA 0.549 4.896 4.350 -0.005 0.000 0.318 350 T C -0.687 174.089 174.700 0.126 0.000 0.979 350 T CA -0.727 61.413 62.100 0.065 0.000 1.025 350 T CB 0.458 69.347 68.868 0.036 0.000 1.002 350 T HN 0.666 nan 8.240 nan 0.000 0.453 351 H N -0.274 118.837 119.070 0.069 0.000 3.024 351 H HA 0.725 5.279 4.556 -0.004 0.000 0.324 351 H C 0.848 176.222 175.328 0.076 0.000 1.347 351 H CA -0.610 55.484 56.048 0.078 0.000 1.182 351 H CB 0.404 30.207 29.762 0.068 0.000 1.889 351 H HN 0.320 nan 8.280 nan 0.000 0.528 352 A N 1.266 124.240 122.820 0.255 0.000 1.948 352 A HA -0.041 4.277 4.320 -0.005 0.000 0.220 352 A C 2.212 179.895 177.584 0.165 0.000 1.177 352 A CA 1.910 54.057 52.037 0.184 0.000 0.636 352 A CB -1.441 17.704 19.000 0.242 0.000 0.815 352 A HN 1.014 nan 8.150 nan 0.000 0.449 353 G N -1.110 107.879 108.800 0.315 0.000 2.848 353 G HA2 0.288 4.245 3.960 -0.005 0.000 0.208 353 G HA3 0.288 4.245 3.960 -0.005 0.000 0.208 353 G C 0.484 175.446 174.900 0.103 0.000 1.152 353 G CA -0.235 45.006 45.100 0.235 0.000 0.789 353 G HN 0.411 nan 8.290 nan 0.000 0.531 354 L N 2.057 123.220 121.223 -0.100 0.000 2.380 354 L HA 0.326 4.663 4.340 -0.005 0.000 0.273 354 L C 0.817 177.748 176.870 0.102 0.000 1.138 354 L CA -0.463 54.302 54.840 -0.125 0.000 0.832 354 L CB 1.243 43.127 42.059 -0.292 0.000 1.124 354 L HN 0.097 nan 8.230 nan 0.000 0.454 355 T N -1.922 112.662 114.554 0.049 0.000 2.945 355 T HA 0.252 4.599 4.350 -0.005 0.000 0.286 355 T C 0.815 175.329 174.700 -0.309 0.000 1.025 355 T CA -0.886 61.209 62.100 -0.008 0.000 1.039 355 T CB 1.907 70.723 68.868 -0.086 0.000 1.068 355 T HN 0.601 nan 8.240 nan 0.000 0.497 356 E N 0.664 120.272 120.200 -0.988 0.000 2.086 356 E HA -0.250 4.097 4.350 -0.005 0.000 0.200 356 E C 2.403 178.668 176.600 -0.558 0.000 1.012 356 E CA 1.528 57.212 56.400 -1.194 0.000 0.812 356 E CB -0.460 28.422 29.700 -1.365 0.000 0.743 356 E HN 0.804 nan 8.360 nan 0.000 0.453 357 A N 2.054 124.630 122.820 -0.406 0.000 1.870 357 A HA -0.329 3.988 4.320 -0.005 0.000 0.219 357 A C 1.790 179.251 177.584 -0.204 0.000 1.224 357 A CA 2.393 54.280 52.037 -0.250 0.000 0.650 357 A CB -0.963 17.930 19.000 -0.178 0.000 0.836 357 A HN 0.237 nan 8.150 nan 0.000 0.454 358 D N -0.000 120.296 120.400 -0.172 0.000 2.157 358 D HA -0.201 4.437 4.640 -0.005 0.000 0.191 358 D C 1.858 178.063 176.300 -0.157 0.000 1.004 358 D CA 1.720 55.644 54.000 -0.126 0.000 0.854 358 D CB -0.468 40.273 40.800 -0.097 0.000 0.936 358 D HN 0.427 nan 8.370 nan 0.000 0.446 359 I N 1.358 121.783 120.570 -0.242 0.000 2.252 359 I HA -0.164 4.003 4.170 -0.005 0.000 0.245 359 I C 1.890 177.862 176.117 -0.242 0.000 1.102 359 I CA 1.002 62.101 61.300 -0.335 0.000 1.385 359 I CB -1.073 36.647 38.000 -0.467 0.000 1.064 359 I HN -0.076 nan 8.210 nan 0.000 0.414 360 D N 0.925 121.188 120.400 -0.228 0.000 2.087 360 D HA -0.229 4.408 4.640 -0.005 0.000 0.192 360 D C 2.261 178.499 176.300 -0.104 0.000 0.993 360 D CA 1.391 55.293 54.000 -0.163 0.000 0.828 360 D CB -0.295 40.401 40.800 -0.174 0.000 0.968 360 D HN 0.232 nan 8.370 nan 0.000 0.448 361 R N 0.613 121.052 120.500 -0.102 0.000 2.170 361 R HA -0.125 4.213 4.340 -0.005 0.000 0.242 361 R C 2.001 178.280 176.300 -0.035 0.000 1.145 361 R CA 0.942 57.004 56.100 -0.063 0.000 0.984 361 R CB -0.194 30.068 30.300 -0.063 0.000 0.869 361 R HN 0.035 nan 8.270 nan 0.000 0.455 362 V N 0.666 120.558 119.914 -0.037 0.000 2.256 362 V HA -0.177 3.940 4.120 -0.005 0.000 0.240 362 V C 2.266 178.387 176.094 0.046 0.000 1.036 362 V CA 1.748 64.064 62.300 0.025 0.000 1.008 362 V CB -0.285 31.584 31.823 0.077 0.000 0.648 362 V HN 0.322 nan 8.190 nan 0.000 0.453 363 I N 0.504 121.098 120.570 0.040 0.000 2.399 363 I HA -0.298 3.869 4.170 -0.005 0.000 0.254 363 I C 2.559 178.689 176.117 0.021 0.000 1.146 363 I CA 1.349 62.679 61.300 0.051 0.000 1.412 363 I CB -0.899 37.121 38.000 0.035 0.000 1.076 363 I HN 0.355 nan 8.210 nan 0.000 0.432 364 A N 1.548 124.366 122.820 -0.002 0.000 1.836 364 A HA -0.257 4.060 4.320 -0.005 0.000 0.215 364 A C 2.666 180.253 177.584 0.005 0.000 1.214 364 A CA 2.461 54.493 52.037 -0.007 0.000 0.636 364 A CB -1.232 17.757 19.000 -0.019 0.000 0.847 364 A HN 0.408 nan 8.150 nan 0.000 0.451 365 A N -0.595 122.230 122.820 0.007 0.000 1.915 365 A HA -0.213 4.104 4.320 -0.005 0.000 0.220 365 A C 2.196 179.790 177.584 0.018 0.000 1.198 365 A CA 1.956 54.000 52.037 0.012 0.000 0.647 365 A CB -0.908 18.100 19.000 0.013 0.000 0.825 365 A HN 0.553 nan 8.150 nan 0.000 0.456 366 L N -0.577 120.663 121.223 0.028 0.000 1.978 366 L HA -0.322 4.016 4.340 -0.005 0.000 0.218 366 L C 2.541 179.427 176.870 0.026 0.000 1.075 366 L CA 2.584 57.444 54.840 0.033 0.000 0.767 366 L CB -1.054 41.037 42.059 0.053 0.000 0.890 366 L HN 0.708 nan 8.230 nan 0.000 0.434 367 D N -0.386 120.029 120.400 0.024 0.000 2.133 367 D HA -0.327 4.310 4.640 -0.005 0.000 0.192 367 D C 2.167 178.475 176.300 0.014 0.000 1.001 367 D CA 2.106 56.117 54.000 0.019 0.000 0.844 367 D CB -0.113 40.695 40.800 0.013 0.000 0.944 367 D HN 0.444 nan 8.370 nan 0.000 0.447 368 Q N -0.515 119.292 119.800 0.011 0.000 2.398 368 Q HA 0.009 4.347 4.340 -0.005 0.000 0.204 368 Q C 1.531 177.537 176.000 0.010 0.000 0.932 368 Q CA 0.562 56.370 55.803 0.009 0.000 0.916 368 Q CB 0.355 29.096 28.738 0.005 0.000 1.024 368 Q HN 0.286 nan 8.270 nan 0.000 0.504 369 V N 1.058 120.979 119.914 0.012 0.000 3.354 369 V HA 0.076 4.193 4.120 -0.005 0.000 0.258 369 V C 0.928 177.029 176.094 0.012 0.000 1.159 369 V CA 0.447 62.754 62.300 0.012 0.000 1.125 369 V CB 0.214 32.044 31.823 0.012 0.000 0.774 369 V HN 0.286 nan 8.190 nan 0.000 0.464 370 L N 1.137 122.368 121.223 0.014 0.000 2.288 370 L HA 0.434 4.771 4.340 -0.005 0.000 0.283 370 L C -0.455 176.423 176.870 0.014 0.000 1.072 370 L CA 0.035 54.884 54.840 0.015 0.000 0.862 370 L CB 0.677 42.747 42.059 0.018 0.000 1.245 370 L HN -0.011 nan 8.230 nan 0.000 0.432 371 V N 0.000 119.922 119.914 0.013 0.000 2.409 371 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 371 V CA 0.000 62.307 62.300 0.012 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