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 2gc6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYTETVAYI HSFPRLAXXX DHRRILTLLH ALGNPQQQGR YIHVTGTNGK DATA SEQUENCE GSAANAIAHV LEASGLTVGL YTAPFIMRFN ERIMIDHEPI PDAALVNAVA DATA SEQUENCE FVRAALERLQ QQQADFNVTE FEFITALGYW YFRQRQVDVA VIEVGIGGDT DATA SEQUENCE DSTNVITPVV SVLTEVALDH QKLLGHTITA IAKHXAGIIK RGIPVVTGNL DATA SEQUENCE VPDAAAVVAA KVATTGSQWL RFDRDFSVPK AKLHGWGQRF TYEDQDGRIS DATA SEQUENCE DLEVPLVGDY QQRNMAIAIQ TAKVYAKQTE WPLTPQNIRQ GLAASHWPAR DATA SEQUENCE LEKISDTPLI VIDGAHNPDG INGLITALKQ LFSQPITVIA GILXXXXYAA DATA SEQUENCE MADRLTAAFS TVYLVPVPGT PRALXXXXXX XXXXXRLKDS WQEALAASLN DATA SEQUENCE DVPDQPIVIT GSLYLASAVR QTLLG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 1 M CB 0.000 32.543 32.600 -0.094 0.000 1.302 2 N N 0.464 119.166 118.700 0.003 0.000 2.431 2 N HA 0.215 4.986 4.740 0.052 0.000 0.289 2 N C 0.444 175.993 175.510 0.064 0.000 1.277 2 N CA -0.307 52.770 53.050 0.046 0.000 0.972 2 N CB 0.109 38.629 38.487 0.054 0.000 1.143 2 N HN 0.740 nan 8.380 nan 0.000 0.578 3 Y N -0.727 119.572 120.300 -0.003 0.000 2.200 3 Y HA -0.123 4.457 4.550 0.050 0.000 0.290 3 Y C 1.982 177.875 175.900 -0.012 0.000 1.137 3 Y CA 2.134 60.232 58.100 -0.003 0.000 1.163 3 Y CB -0.716 37.746 38.460 0.004 0.000 0.988 3 Y HN 0.553 nan 8.280 nan 0.000 0.518 4 T N 0.415 114.929 114.554 -0.067 0.000 2.746 4 T HA -0.185 4.196 4.350 0.052 0.000 0.267 4 T C 1.584 176.188 174.700 -0.161 0.000 1.039 4 T CA 1.883 63.896 62.100 -0.145 0.000 1.142 4 T CB -0.228 68.641 68.868 0.002 0.000 0.866 4 T HN 0.471 nan 8.240 nan 0.000 0.444 5 E N 0.339 120.483 120.200 -0.094 0.000 2.150 5 E HA -0.079 4.302 4.350 0.052 0.000 0.193 5 E C 2.412 178.962 176.600 -0.084 0.000 0.985 5 E CA 1.130 57.487 56.400 -0.071 0.000 0.814 5 E CB -0.138 29.534 29.700 -0.047 0.000 0.752 5 E HN 0.346 nan 8.360 nan 0.000 0.466 6 T N 0.580 115.056 114.554 -0.129 0.000 2.737 6 T HA -0.119 4.262 4.350 0.052 0.000 0.265 6 T C 2.062 176.650 174.700 -0.186 0.000 1.038 6 T CA 1.032 63.064 62.100 -0.112 0.000 1.144 6 T CB -0.116 68.689 68.868 -0.106 0.000 0.866 6 T HN -0.019 nan 8.240 nan 0.000 0.434 7 V N 1.733 121.413 119.914 -0.389 0.000 2.343 7 V HA -0.154 3.997 4.120 0.052 0.000 0.247 7 V C 2.863 178.739 176.094 -0.364 0.000 1.051 7 V CA 1.650 63.624 62.300 -0.543 0.000 1.036 7 V CB -1.203 30.252 31.823 -0.614 0.000 0.654 7 V HN 0.514 nan 8.190 nan 0.000 0.451 8 A N -0.743 121.972 122.820 -0.174 0.000 1.902 8 A HA -0.281 4.070 4.320 0.052 0.000 0.217 8 A C 2.171 179.724 177.584 -0.052 0.000 1.181 8 A CA 2.106 54.106 52.037 -0.060 0.000 0.623 8 A CB -0.804 18.174 19.000 -0.036 0.000 0.818 8 A HN 0.647 nan 8.150 nan 0.000 0.443 9 Y N 0.584 120.778 120.300 -0.177 0.000 2.165 9 Y HA -0.214 4.365 4.550 0.049 0.000 0.286 9 Y C 1.977 177.785 175.900 -0.155 0.000 1.155 9 Y CA 1.796 59.789 58.100 -0.177 0.000 1.164 9 Y CB -0.271 38.095 38.460 -0.157 0.000 0.978 9 Y HN 0.287 nan 8.280 nan 0.000 0.513 10 I N -0.570 119.846 120.570 -0.257 0.000 2.179 10 I HA -0.353 3.848 4.170 0.052 0.000 0.242 10 I C 1.993 177.982 176.117 -0.213 0.000 1.088 10 I CA 1.512 62.591 61.300 -0.369 0.000 1.357 10 I CB -0.605 37.080 38.000 -0.526 0.000 1.051 10 I HN 0.290 nan 8.210 nan 0.000 0.409 11 H N 0.144 119.142 119.070 -0.120 0.000 2.561 11 H HA -0.013 4.575 4.556 0.053 0.000 0.278 11 H C 2.351 177.642 175.328 -0.061 0.000 1.014 11 H CA 1.209 57.223 56.048 -0.058 0.000 1.211 11 H CB -0.154 29.570 29.762 -0.064 0.000 1.365 11 H HN 0.384 nan 8.280 nan 0.000 0.594 12 S N -0.332 115.337 115.700 -0.053 0.000 2.558 12 S HA 0.005 4.506 4.470 0.052 0.000 0.217 12 S C 0.598 175.045 174.600 -0.254 0.000 0.975 12 S CA -0.414 57.680 58.200 -0.177 0.000 0.912 12 S CB -0.444 62.579 63.200 -0.295 0.000 0.776 12 S HN -0.028 nan 8.310 nan 0.000 0.526 13 F N 3.836 123.634 119.950 -0.252 0.000 2.496 13 F HA 0.400 4.961 4.527 0.058 0.000 0.344 13 F C -1.255 174.477 175.800 -0.113 0.000 1.155 13 F CA -1.752 56.117 58.000 -0.220 0.000 1.302 13 F CB 0.169 39.028 39.000 -0.236 0.000 1.159 13 F HN 0.121 nan 8.300 nan 0.000 0.595 14 P HA 0.376 nan 4.420 nan 0.000 0.279 14 P C -1.123 176.204 177.300 0.046 0.000 1.282 14 P CA -0.589 62.519 63.100 0.013 0.000 0.788 14 P CB 0.459 32.144 31.700 -0.024 0.000 1.139 15 R N 0.347 120.857 120.500 0.017 0.000 2.295 15 R HA 0.681 5.052 4.340 0.052 0.000 0.324 15 R C -0.528 175.774 176.300 0.003 0.000 0.968 15 R CA -0.602 55.508 56.100 0.018 0.000 0.837 15 R CB -0.398 29.905 30.300 0.006 0.000 1.133 15 R HN 0.615 nan 8.270 nan 0.000 0.450 16 L N -0.882 120.345 121.223 0.007 0.000 2.641 16 L HA 0.927 5.298 4.340 0.052 0.000 0.261 16 L C -0.281 176.585 176.870 -0.007 0.000 0.926 16 L CA -0.780 54.054 54.840 -0.009 0.000 0.917 16 L CB 1.527 43.571 42.059 -0.026 0.000 1.361 16 L HN 0.961 nan 8.230 nan 0.000 0.417 22 H N -0.302 118.800 119.070 0.053 0.000 2.472 22 H HA 0.259 4.850 4.556 0.059 0.000 0.287 22 H C 0.667 176.035 175.328 0.066 0.000 1.112 22 H CA -0.390 55.693 56.048 0.059 0.000 1.021 22 H CB 0.617 30.411 29.762 0.054 0.000 1.635 22 H HN 0.082 nan 8.280 nan 0.000 0.559 23 R N 0.928 121.506 120.500 0.130 0.000 2.096 23 R HA -0.049 4.322 4.340 0.052 0.000 0.235 23 R C 2.102 178.513 176.300 0.185 0.000 1.127 23 R CA 0.769 56.949 56.100 0.132 0.000 0.968 23 R CB -0.240 30.120 30.300 0.100 0.000 0.861 23 R HN 0.404 nan 8.270 nan 0.000 0.440 24 R N -0.089 120.518 120.500 0.178 0.000 2.066 24 R HA 0.034 4.405 4.340 0.052 0.000 0.232 24 R C 2.416 178.895 176.300 0.298 0.000 1.131 24 R CA 1.246 57.499 56.100 0.254 0.000 0.955 24 R CB -0.487 29.823 30.300 0.017 0.000 0.851 24 R HN 0.176 nan 8.270 nan 0.000 0.432 25 I N 1.060 121.743 120.570 0.188 0.000 2.315 25 I HA -0.242 3.959 4.170 0.052 0.000 0.248 25 I C 1.802 178.012 176.117 0.154 0.000 1.117 25 I CA 1.215 62.612 61.300 0.161 0.000 1.404 25 I CB 0.114 38.186 38.000 0.120 0.000 1.071 25 I HN 0.177 nan 8.210 nan 0.000 0.419 26 L N -0.102 121.212 121.223 0.152 0.000 2.141 26 L HA -0.196 4.175 4.340 0.052 0.000 0.209 26 L C 2.453 179.394 176.870 0.118 0.000 1.094 26 L CA 1.455 56.362 54.840 0.112 0.000 0.763 26 L CB -0.912 41.202 42.059 0.092 0.000 0.908 26 L HN 0.218 nan 8.230 nan 0.000 0.437 27 T N 0.238 114.875 114.554 0.138 0.000 2.708 27 T HA -0.211 4.170 4.350 0.052 0.000 0.266 27 T C 1.931 176.662 174.700 0.051 0.000 1.037 27 T CA 1.188 63.318 62.100 0.050 0.000 1.146 27 T CB -0.190 68.662 68.868 -0.026 0.000 0.865 27 T HN 0.223 nan 8.240 nan 0.000 0.435 28 L N 0.438 121.757 121.223 0.160 0.000 2.017 28 L HA -0.043 4.328 4.340 0.052 0.000 0.208 28 L C 2.360 179.270 176.870 0.067 0.000 1.073 28 L CA 1.456 56.369 54.840 0.123 0.000 0.745 28 L CB -0.338 41.831 42.059 0.183 0.000 0.894 28 L HN 0.305 nan 8.230 nan 0.000 0.432 29 L N -1.022 120.250 121.223 0.082 0.000 2.083 29 L HA -0.290 4.081 4.340 0.052 0.000 0.209 29 L C 2.691 179.604 176.870 0.072 0.000 1.083 29 L CA 1.187 56.068 54.840 0.067 0.000 0.752 29 L CB -0.904 41.186 42.059 0.051 0.000 0.899 29 L HN 0.431 nan 8.230 nan 0.000 0.433 30 H N 0.542 119.615 119.070 0.004 0.000 2.352 30 H HA -0.196 4.392 4.556 0.053 0.000 0.299 30 H C 2.064 177.390 175.328 -0.005 0.000 1.097 30 H CA 1.738 57.784 56.048 -0.004 0.000 1.311 30 H CB 0.328 30.077 29.762 -0.021 0.000 1.377 30 H HN 0.349 nan 8.280 nan 0.000 0.504 31 A N 0.894 123.713 122.820 -0.001 0.000 2.067 31 A HA -0.017 4.334 4.320 0.052 0.000 0.219 31 A C 2.458 180.007 177.584 -0.059 0.000 1.158 31 A CA 0.785 52.785 52.037 -0.062 0.000 0.661 31 A CB -0.466 18.505 19.000 -0.049 0.000 0.801 31 A HN 0.435 nan 8.150 nan 0.000 0.452 32 L N -1.108 120.112 121.223 -0.006 0.000 2.629 32 L HA 0.265 4.636 4.340 0.052 0.000 0.230 32 L C 1.364 178.344 176.870 0.184 0.000 1.151 32 L CA 0.425 55.327 54.840 0.104 0.000 0.924 32 L CB -0.112 41.998 42.059 0.085 0.000 1.137 32 L HN 0.524 nan 8.230 nan 0.000 0.457 33 G N 0.262 109.082 108.800 0.033 0.000 2.149 33 G HA2 -0.282 3.709 3.960 0.052 0.000 0.235 33 G HA3 -0.282 3.709 3.960 0.052 0.000 0.235 33 G C 0.216 175.126 174.900 0.017 0.000 1.018 33 G CA -0.107 44.999 45.100 0.010 0.000 0.728 33 G HN 0.442 nan 8.290 nan 0.000 0.508 34 N N -1.423 117.283 118.700 0.012 0.000 2.686 34 N HA -0.161 4.610 4.740 0.052 0.000 0.261 34 N C -0.570 174.948 175.510 0.013 0.000 1.001 34 N CA 1.199 54.256 53.050 0.011 0.000 0.764 34 N CB -0.297 38.191 38.487 0.002 0.000 0.898 34 N HN 0.502 nan 8.380 nan 0.000 0.544 35 P HA -0.203 nan 4.420 nan 0.000 0.220 35 P C 1.537 178.850 177.300 0.023 0.000 1.148 35 P CA 1.235 64.373 63.100 0.064 0.000 0.803 35 P CB 0.223 32.012 31.700 0.147 0.000 0.782 36 Q N 0.741 120.460 119.800 -0.136 0.000 2.291 36 Q HA -0.166 4.205 4.340 0.052 0.000 0.205 36 Q C 1.640 177.490 176.000 -0.249 0.000 0.970 36 Q CA 1.468 57.000 55.803 -0.451 0.000 0.876 36 Q CB -0.974 27.287 28.738 -0.796 0.000 0.935 36 Q HN 0.384 nan 8.270 nan 0.000 0.455 37 Q N 0.193 119.934 119.800 -0.099 0.000 2.432 37 Q HA 0.087 4.458 4.340 0.052 0.000 0.205 37 Q C 0.234 176.255 176.000 0.034 0.000 0.945 37 Q CA 0.295 56.077 55.803 -0.036 0.000 0.924 37 Q CB 0.429 29.149 28.738 -0.031 0.000 1.016 37 Q HN 0.496 nan 8.270 nan 0.000 0.503 38 Q N -0.737 119.100 119.800 0.062 0.000 2.297 38 Q HA 0.516 4.887 4.340 0.052 0.000 0.268 38 Q C 0.090 176.103 176.000 0.022 0.000 1.045 38 Q CA -0.150 55.673 55.803 0.032 0.000 0.861 38 Q CB 1.984 30.720 28.738 -0.005 0.000 1.344 38 Q HN 0.226 nan 8.270 nan 0.000 0.452 39 G N 1.196 109.952 108.800 -0.073 0.000 2.693 39 G HA2 -0.257 3.734 3.960 0.052 0.000 0.226 39 G HA3 -0.257 3.734 3.960 0.052 0.000 0.226 39 G C -0.911 173.805 174.900 -0.306 0.000 1.354 39 G CA -0.622 44.351 45.100 -0.211 0.000 0.873 39 G HN 0.557 nan 8.290 nan 0.000 0.562 40 R N -1.162 119.030 120.500 -0.512 0.000 2.807 40 R HA 0.704 5.075 4.340 0.052 0.000 0.276 40 R C -1.348 174.513 176.300 -0.733 0.000 0.979 40 R CA -0.725 55.140 56.100 -0.392 0.000 0.928 40 R CB 1.790 32.047 30.300 -0.072 0.000 1.191 40 R HN 0.550 nan 8.270 nan 0.000 0.471 41 Y N 0.645 120.971 120.300 0.043 0.000 2.534 41 Y HA 0.510 5.028 4.550 -0.054 0.000 0.345 41 Y C -0.336 175.596 175.900 0.053 0.000 1.031 41 Y CA -0.866 57.243 58.100 0.016 0.000 1.022 41 Y CB 1.916 40.378 38.460 0.003 0.000 1.292 41 Y HN 0.266 nan 8.280 nan 0.000 0.459 42 I N 2.248 122.918 120.570 0.167 0.000 2.406 42 I HA 0.281 4.482 4.170 0.052 0.000 0.290 42 I C -0.797 175.463 176.117 0.238 0.000 0.999 42 I CA -0.476 60.917 61.300 0.156 0.000 1.124 42 I CB 1.500 39.513 38.000 0.020 0.000 1.289 42 I HN 0.655 nan 8.210 nan 0.000 0.441 43 H N 5.937 125.088 119.070 0.134 0.000 2.541 43 H HA 0.592 5.191 4.556 0.072 0.000 0.316 43 H C -1.357 174.034 175.328 0.105 0.000 1.043 43 H CA -0.755 55.371 56.048 0.131 0.000 1.232 43 H CB 1.434 31.267 29.762 0.118 0.000 1.406 43 H HN 0.284 nan 8.280 nan 0.000 0.469 44 V N 4.902 124.921 119.914 0.176 0.000 2.487 44 V HA 0.286 4.437 4.120 0.052 0.000 0.298 44 V C 0.174 176.276 176.094 0.013 0.000 1.028 44 V CA -0.528 61.813 62.300 0.069 0.000 0.860 44 V CB 1.660 33.528 31.823 0.075 0.000 0.991 44 V HN 0.799 nan 8.190 nan 0.000 0.427 45 T N 2.352 116.899 114.554 -0.011 0.000 2.838 45 T HA 0.935 5.316 4.350 0.052 0.000 0.292 45 T C -0.398 174.320 174.700 0.030 0.000 1.113 45 T CA 0.188 62.288 62.100 -0.000 0.000 1.008 45 T CB 1.975 70.817 68.868 -0.043 0.000 1.259 45 T HN 1.581 nan 8.240 nan 0.000 0.520 46 G N 0.340 109.170 108.800 0.049 0.000 2.321 46 G HA2 0.224 4.215 3.960 0.052 0.000 0.339 46 G HA3 0.224 4.215 3.960 0.052 0.000 0.339 46 G C 0.416 175.356 174.900 0.067 0.000 1.518 46 G CA 0.256 45.387 45.100 0.051 0.000 0.994 46 G HN 0.693 nan 8.290 nan 0.000 0.668 47 T N 0.676 115.246 114.554 0.027 0.000 2.737 47 T HA 0.053 4.434 4.350 0.052 0.000 0.265 47 T C 0.965 175.660 174.700 -0.009 0.000 1.038 47 T CA 1.373 63.447 62.100 -0.043 0.000 1.144 47 T CB -0.170 68.613 68.868 -0.142 0.000 0.866 47 T HN 0.483 nan 8.240 nan 0.000 0.434 48 N N -0.699 118.002 118.700 0.001 0.000 2.262 48 N HA 0.465 5.236 4.740 0.052 0.000 0.295 48 N C 0.601 176.134 175.510 0.039 0.000 1.161 48 N CA 0.330 53.396 53.050 0.026 0.000 0.767 48 N CB 2.155 40.620 38.487 -0.036 0.000 1.499 48 N HN 0.355 nan 8.380 nan 0.000 0.476 49 G N 0.875 109.717 108.800 0.069 0.000 2.175 49 G HA2 -0.348 3.643 3.960 0.052 0.000 0.244 49 G HA3 -0.348 3.643 3.960 0.052 0.000 0.244 49 G C 1.034 175.936 174.900 0.003 0.000 0.982 49 G CA 0.883 46.012 45.100 0.048 0.000 0.641 49 G HN 0.689 nan 8.290 nan 0.000 0.527 50 K N 0.127 120.547 120.400 0.034 0.000 2.097 50 K HA 0.172 4.523 4.320 0.052 0.000 0.206 50 K C 2.491 179.078 176.600 -0.021 0.000 1.049 50 K CA 1.696 57.995 56.287 0.019 0.000 0.933 50 K CB -0.647 31.886 32.500 0.054 0.000 0.717 50 K HN 0.545 nan 8.250 nan 0.000 0.442 51 G N 0.970 109.781 108.800 0.019 0.000 2.404 51 G HA2 -0.274 3.717 3.960 0.052 0.000 0.215 51 G HA3 -0.274 3.717 3.960 0.052 0.000 0.215 51 G C 1.640 176.117 174.900 -0.706 0.000 1.174 51 G CA 0.848 45.935 45.100 -0.022 0.000 0.780 51 G HN 0.423 nan 8.290 nan 0.000 0.537 52 S N 0.651 115.874 115.700 -0.795 0.000 2.368 52 S HA 0.080 4.581 4.470 0.052 0.000 0.224 52 S C 2.727 177.001 174.600 -0.543 0.000 1.029 52 S CA 1.569 59.112 58.200 -1.094 0.000 0.988 52 S CB -0.461 62.368 63.200 -0.617 0.000 0.838 52 S HN 0.525 nan 8.310 nan 0.000 0.462 53 A N 1.587 124.227 122.820 -0.300 0.000 1.877 53 A HA 0.155 4.506 4.320 0.052 0.000 0.216 53 A C 2.499 179.988 177.584 -0.158 0.000 1.186 53 A CA 1.969 53.904 52.037 -0.170 0.000 0.620 53 A CB -1.523 17.425 19.000 -0.087 0.000 0.822 53 A HN 0.770 nan 8.150 nan 0.000 0.443 54 A N 0.220 122.942 122.820 -0.162 0.000 1.883 54 A HA -0.271 4.080 4.320 0.052 0.000 0.217 54 A C 1.985 179.493 177.584 -0.127 0.000 1.186 54 A CA 2.347 54.318 52.037 -0.109 0.000 0.624 54 A CB -0.865 18.103 19.000 -0.053 0.000 0.822 54 A HN 0.633 nan 8.150 nan 0.000 0.444 55 N N 0.070 118.625 118.700 -0.240 0.000 2.069 55 N HA -0.103 4.668 4.740 0.052 0.000 0.191 55 N C 1.706 177.254 175.510 0.062 0.000 1.031 55 N CA 2.123 55.119 53.050 -0.090 0.000 0.852 55 N CB -0.366 37.952 38.487 -0.282 0.000 1.018 55 N HN 0.378 nan 8.380 nan 0.000 0.423 56 A N 0.283 123.090 122.820 -0.021 0.000 1.897 56 A HA 0.007 4.358 4.320 0.052 0.000 0.215 56 A C 2.314 179.922 177.584 0.041 0.000 1.181 56 A CA 0.954 53.023 52.037 0.053 0.000 0.620 56 A CB -0.712 18.272 19.000 -0.027 0.000 0.821 56 A HN 0.374 nan 8.150 nan 0.000 0.443 57 I N 0.063 120.619 120.570 -0.022 0.000 2.151 57 I HA -0.367 3.834 4.170 0.052 0.000 0.243 57 I C 2.990 179.082 176.117 -0.041 0.000 1.080 57 I CA 1.348 62.623 61.300 -0.042 0.000 1.339 57 I CB -0.388 37.571 38.000 -0.068 0.000 1.039 57 I HN 0.368 nan 8.210 nan 0.000 0.409 58 A N -0.012 122.782 122.820 -0.043 0.000 1.877 58 A HA -0.254 4.097 4.320 0.052 0.000 0.216 58 A C 2.256 179.863 177.584 0.040 0.000 1.186 58 A CA 1.676 53.677 52.037 -0.059 0.000 0.620 58 A CB -1.005 17.921 19.000 -0.124 0.000 0.822 58 A HN 0.435 nan 8.150 nan 0.000 0.443 59 H N -0.636 118.530 119.070 0.161 0.000 2.352 59 H HA -0.106 4.484 4.556 0.056 0.000 0.299 59 H C 2.342 177.693 175.328 0.038 0.000 1.097 59 H CA 1.849 57.947 56.048 0.085 0.000 1.311 59 H CB -0.456 29.302 29.762 -0.007 0.000 1.377 59 H HN 0.289 nan 8.280 nan 0.000 0.504 60 V N 1.226 121.224 119.914 0.140 0.000 2.307 60 V HA -0.225 3.926 4.120 0.052 0.000 0.245 60 V C 2.851 178.991 176.094 0.077 0.000 1.045 60 V CA 1.343 63.690 62.300 0.078 0.000 1.024 60 V CB -0.616 31.228 31.823 0.034 0.000 0.651 60 V HN 0.249 nan 8.190 nan 0.000 0.449 61 L N -0.391 120.855 121.223 0.038 0.000 2.131 61 L HA -0.190 4.181 4.340 0.052 0.000 0.210 61 L C 2.522 179.418 176.870 0.043 0.000 1.092 61 L CA 1.539 56.393 54.840 0.023 0.000 0.759 61 L CB -0.629 41.356 42.059 -0.122 0.000 0.903 61 L HN 0.402 nan 8.230 nan 0.000 0.435 62 E N 0.294 120.519 120.200 0.042 0.000 2.072 62 E HA -0.196 4.185 4.350 0.052 0.000 0.191 62 E C 2.350 179.010 176.600 0.100 0.000 0.985 62 E CA 1.118 57.555 56.400 0.061 0.000 0.801 62 E CB -0.180 29.573 29.700 0.089 0.000 0.750 62 E HN 0.487 nan 8.360 nan 0.000 0.452 63 A N 1.290 124.177 122.820 0.111 0.000 1.978 63 A HA -0.198 4.153 4.320 0.052 0.000 0.220 63 A C 2.243 179.897 177.584 0.116 0.000 1.170 63 A CA 1.794 53.891 52.037 0.100 0.000 0.636 63 A CB -0.603 18.446 19.000 0.081 0.000 0.810 63 A HN 0.314 nan 8.150 nan 0.000 0.448 64 S N -1.769 114.030 115.700 0.165 0.000 2.561 64 S HA 0.334 4.835 4.470 0.052 0.000 0.225 64 S C 1.349 176.174 174.600 0.374 0.000 0.977 64 S CA 1.223 59.573 58.200 0.250 0.000 0.926 64 S CB -0.318 63.110 63.200 0.381 0.000 0.769 64 S HN 1.953 nan 8.310 nan 0.000 0.533 65 G N 0.210 109.180 108.800 0.282 0.000 2.163 65 G HA2 -0.155 3.836 3.960 0.052 0.000 0.213 65 G HA3 -0.155 3.836 3.960 0.052 0.000 0.213 65 G C -0.177 174.846 174.900 0.205 0.000 0.991 65 G CA -0.035 45.235 45.100 0.284 0.000 0.653 65 G HN 0.505 nan 8.290 nan 0.000 0.518 66 L N 1.306 122.570 121.223 0.068 0.000 2.357 66 L HA 0.564 4.935 4.340 0.052 0.000 0.273 66 L C 0.616 177.414 176.870 -0.121 0.000 1.080 66 L CA -0.603 54.136 54.840 -0.169 0.000 0.803 66 L CB 1.401 43.251 42.059 -0.348 0.000 1.174 66 L HN 0.064 nan 8.230 nan 0.000 0.443 67 T N 2.250 116.708 114.554 -0.160 0.000 2.749 67 T HA 0.394 4.775 4.350 0.052 0.000 0.295 67 T C -0.169 174.405 174.700 -0.210 0.000 0.936 67 T CA -0.320 61.694 62.100 -0.144 0.000 1.060 67 T CB 0.903 69.693 68.868 -0.130 0.000 0.904 67 T HN 0.214 nan 8.240 nan 0.000 0.500 68 V N 3.183 122.974 119.914 -0.206 0.000 2.444 68 V HA 0.648 4.799 4.120 0.052 0.000 0.294 68 V C 0.793 176.683 176.094 -0.341 0.000 1.022 68 V CA -1.045 61.083 62.300 -0.288 0.000 0.850 68 V CB 1.785 33.458 31.823 -0.249 0.000 0.992 68 V HN 0.982 nan 8.190 nan 0.000 0.426 69 G N 3.460 111.927 108.800 -0.554 0.000 2.444 69 G HA2 0.567 4.558 3.960 0.052 0.000 0.268 69 G HA3 0.567 4.558 3.960 0.052 0.000 0.268 69 G C -1.184 173.313 174.900 -0.671 0.000 1.203 69 G CA -0.244 44.306 45.100 -0.917 0.000 0.835 69 G HN 0.605 nan 8.290 nan 0.000 0.543 70 L N 1.827 122.865 121.223 -0.309 0.000 2.439 70 L HA 0.580 4.951 4.340 0.052 0.000 0.270 70 L C -1.892 175.155 176.870 0.295 0.000 0.972 70 L CA -1.214 53.589 54.840 -0.062 0.000 0.836 70 L CB 1.842 43.798 42.059 -0.171 0.000 1.255 70 L HN 0.515 nan 8.230 nan 0.000 0.404 71 Y N 4.579 124.991 120.300 0.187 0.000 2.345 71 Y HA 0.750 5.340 4.550 0.068 0.000 0.331 71 Y C -0.469 175.537 175.900 0.177 0.000 0.959 71 Y CA -0.306 57.935 58.100 0.236 0.000 1.204 71 Y CB 1.265 39.887 38.460 0.271 0.000 1.135 71 Y HN 0.786 nan 8.280 nan 0.000 0.477 72 T N 2.117 116.621 114.554 -0.083 0.000 2.883 72 T HA 0.983 5.364 4.350 0.052 0.000 0.296 72 T C -1.052 173.570 174.700 -0.130 0.000 1.117 72 T CA -0.734 61.339 62.100 -0.046 0.000 1.006 72 T CB 1.785 70.766 68.868 0.188 0.000 1.191 72 T HN 0.965 nan 8.240 nan 0.000 0.508 73 A N 1.699 124.486 122.820 -0.056 0.000 2.547 73 A HA 0.879 5.230 4.320 0.052 0.000 0.297 73 A C -2.900 174.664 177.584 -0.033 0.000 1.056 73 A CA -1.395 50.602 52.037 -0.067 0.000 0.688 73 A CB 0.898 19.816 19.000 -0.135 0.000 1.282 73 A HN 0.817 nan 8.150 nan 0.000 0.400 74 P HA 0.578 nan 4.420 nan 0.000 0.279 74 P C -0.390 176.857 177.300 -0.088 0.000 1.276 74 P CA -0.425 62.607 63.100 -0.112 0.000 0.801 74 P CB 0.347 31.924 31.700 -0.206 0.000 1.127 75 F N -0.442 119.483 119.950 -0.041 0.000 2.410 75 F HA 0.278 4.835 4.527 0.050 0.000 0.334 75 F C 0.881 176.630 175.800 -0.085 0.000 1.134 75 F CA -0.447 57.515 58.000 -0.063 0.000 1.227 75 F CB -0.223 38.759 39.000 -0.030 0.000 1.194 75 F HN 0.003 nan 8.300 nan 0.000 0.571 76 I N 1.663 122.300 120.570 0.112 0.000 3.194 76 I HA -0.009 4.192 4.170 0.052 0.000 0.271 76 I C 1.719 177.906 176.117 0.116 0.000 1.150 76 I CA 0.622 61.897 61.300 -0.041 0.000 1.440 76 I CB -0.565 37.346 38.000 -0.149 0.000 1.276 76 I HN 0.665 nan 8.210 nan 0.000 0.457 77 M N 0.027 119.745 119.600 0.196 0.000 2.556 77 M HA 0.148 4.659 4.480 0.052 0.000 0.259 77 M C 1.001 177.421 176.300 0.200 0.000 1.175 77 M CA 0.808 56.200 55.300 0.153 0.000 1.202 77 M CB -0.193 32.445 32.600 0.063 0.000 1.298 77 M HN 0.027 nan 8.290 nan 0.000 0.492 78 R N -1.214 119.348 120.500 0.103 0.000 2.707 78 R HA 0.220 4.591 4.340 0.052 0.000 0.272 78 R C 0.269 176.222 176.300 -0.579 0.000 1.011 78 R CA -0.445 55.536 56.100 -0.199 0.000 0.893 78 R CB 1.812 32.086 30.300 -0.042 0.000 1.233 78 R HN -0.023 nan 8.270 nan 0.000 0.464 79 F N 2.622 121.922 119.950 -1.083 0.000 2.087 79 F HA -0.300 4.258 4.527 0.052 0.000 0.299 79 F C 1.208 176.891 175.800 -0.196 0.000 1.100 79 F CA 2.403 59.925 58.000 -0.797 0.000 1.226 79 F CB -0.046 38.705 39.000 -0.415 0.000 0.983 79 F HN 0.657 nan 8.300 nan 0.000 0.479 80 N N 0.741 119.397 118.700 -0.072 0.000 2.247 80 N HA -0.225 4.546 4.740 0.052 0.000 0.189 80 N C 1.495 176.934 175.510 -0.117 0.000 1.009 80 N CA 1.744 54.763 53.050 -0.052 0.000 0.872 80 N CB -0.556 37.962 38.487 0.052 0.000 0.980 80 N HN 0.542 nan 8.380 nan 0.000 0.436 81 E N 0.262 120.409 120.200 -0.089 0.000 2.267 81 E HA -0.112 4.269 4.350 0.052 0.000 0.197 81 E C 1.648 178.242 176.600 -0.010 0.000 0.998 81 E CA 0.501 56.897 56.400 -0.007 0.000 0.830 81 E CB -0.062 29.671 29.700 0.055 0.000 0.751 81 E HN 0.398 nan 8.360 nan 0.000 0.491 82 R N 0.250 120.674 120.500 -0.127 0.000 2.193 82 R HA -0.004 4.367 4.340 0.052 0.000 0.229 82 R C 0.564 176.908 176.300 0.074 0.000 1.110 82 R CA 0.706 56.750 56.100 -0.092 0.000 0.988 82 R CB 0.056 30.186 30.300 -0.283 0.000 0.871 82 R HN 0.149 nan 8.270 nan 0.000 0.458 83 I N 1.205 121.797 120.570 0.037 0.000 2.466 83 I HA 0.257 4.458 4.170 0.052 0.000 0.279 83 I C -0.569 175.657 176.117 0.183 0.000 1.033 83 I CA -0.208 61.178 61.300 0.143 0.000 1.123 83 I CB 1.468 39.423 38.000 -0.076 0.000 1.237 83 I HN -0.113 nan 8.210 nan 0.000 0.460 84 M N 6.003 125.769 119.600 0.277 0.000 2.598 84 M HA 0.627 5.138 4.480 0.052 0.000 0.317 84 M C -0.827 175.608 176.300 0.226 0.000 1.179 84 M CA -0.616 54.795 55.300 0.184 0.000 0.936 84 M CB 3.124 35.734 32.600 0.017 0.000 1.713 84 M HN 0.346 nan 8.290 nan 0.000 0.460 85 I N 1.712 122.373 120.570 0.151 0.000 2.447 85 I HA 0.222 4.423 4.170 0.052 0.000 0.287 85 I C -0.837 175.284 176.117 0.007 0.000 1.023 85 I CA -0.447 60.886 61.300 0.055 0.000 1.083 85 I CB 1.860 39.913 38.000 0.089 0.000 1.245 85 I HN 0.723 nan 8.210 nan 0.000 0.434 86 D N 4.921 125.292 120.400 -0.049 0.000 2.708 86 D HA -0.247 4.424 4.640 0.052 0.000 0.236 86 D C 0.376 176.750 176.300 0.123 0.000 1.146 86 D CA 1.178 55.194 54.000 0.027 0.000 0.662 86 D CB -1.236 39.588 40.800 0.040 0.000 1.059 86 D HN 0.825 nan 8.370 nan 0.000 0.428 87 H N -2.881 116.183 119.070 -0.009 0.000 3.047 87 H HA -0.213 4.376 4.556 0.056 0.000 0.263 87 H C 0.160 175.526 175.328 0.064 0.000 1.168 87 H CA 1.468 57.531 56.048 0.024 0.000 1.152 87 H CB -0.858 28.916 29.762 0.020 0.000 1.278 87 H HN 0.273 nan 8.280 nan 0.000 0.339 88 E N 1.336 121.605 120.200 0.115 0.000 2.109 88 E HA 0.327 4.708 4.350 0.052 0.000 0.278 88 E C -2.554 174.105 176.600 0.099 0.000 0.954 88 E CA -2.535 53.928 56.400 0.104 0.000 0.779 88 E CB 0.911 30.666 29.700 0.092 0.000 1.093 88 E HN 0.036 nan 8.360 nan 0.000 0.401 89 P HA -0.009 nan 4.420 nan 0.000 0.267 89 P C 0.011 177.348 177.300 0.061 0.000 1.200 89 P CA -0.029 63.108 63.100 0.061 0.000 0.772 89 P CB 0.391 32.112 31.700 0.036 0.000 0.855 90 I N 4.345 124.934 120.570 0.031 0.000 2.919 90 I HA -0.042 4.159 4.170 0.052 0.000 0.299 90 I C -2.004 174.113 176.117 0.000 0.000 1.221 90 I CA -1.385 59.896 61.300 -0.031 0.000 1.424 90 I CB 0.304 38.133 38.000 -0.286 0.000 1.358 90 I HN 0.262 nan 8.210 nan 0.000 0.551 91 P HA 0.044 nan 4.420 nan 0.000 0.269 91 P C -0.028 177.265 177.300 -0.011 0.000 1.215 91 P CA -0.127 62.975 63.100 0.004 0.000 0.780 91 P CB 0.527 32.244 31.700 0.028 0.000 0.898 92 D N 1.866 122.208 120.400 -0.096 0.000 2.126 92 D HA -0.223 4.448 4.640 0.052 0.000 0.190 92 D C 1.935 178.261 176.300 0.044 0.000 1.001 92 D CA 2.281 56.192 54.000 -0.147 0.000 0.841 92 D CB -0.846 39.662 40.800 -0.488 0.000 0.949 92 D HN 0.389 nan 8.370 nan 0.000 0.446 93 A N 0.700 123.530 122.820 0.017 0.000 1.933 93 A HA -0.011 4.340 4.320 0.052 0.000 0.218 93 A C 2.293 179.925 177.584 0.081 0.000 1.175 93 A CA 2.259 54.330 52.037 0.056 0.000 0.628 93 A CB -0.711 18.312 19.000 0.037 0.000 0.814 93 A HN 0.251 nan 8.150 nan 0.000 0.444 94 A N -0.575 122.290 122.820 0.075 0.000 1.898 94 A HA -0.001 4.350 4.320 0.052 0.000 0.216 94 A C 2.108 179.732 177.584 0.068 0.000 1.181 94 A CA 1.644 53.736 52.037 0.093 0.000 0.620 94 A CB -0.582 18.484 19.000 0.110 0.000 0.819 94 A HN 0.606 nan 8.150 nan 0.000 0.442 95 L N 0.024 121.283 121.223 0.059 0.000 2.017 95 L HA -0.126 4.245 4.340 0.052 0.000 0.208 95 L C 2.422 179.367 176.870 0.125 0.000 1.073 95 L CA 1.874 56.767 54.840 0.089 0.000 0.745 95 L CB -0.568 41.605 42.059 0.190 0.000 0.894 95 L HN 0.168 nan 8.230 nan 0.000 0.432 96 V N 0.349 120.351 119.914 0.147 0.000 2.252 96 V HA -0.359 3.792 4.120 0.052 0.000 0.249 96 V C 2.412 178.565 176.094 0.098 0.000 1.056 96 V CA 2.182 64.551 62.300 0.115 0.000 1.022 96 V CB -0.909 30.984 31.823 0.117 0.000 0.641 96 V HN 0.540 nan 8.190 nan 0.000 0.445 97 N N 0.061 118.829 118.700 0.114 0.000 2.188 97 N HA -0.065 4.706 4.740 0.052 0.000 0.184 97 N C 1.847 177.458 175.510 0.169 0.000 1.018 97 N CA 1.554 54.685 53.050 0.136 0.000 0.858 97 N CB -0.434 38.140 38.487 0.145 0.000 0.989 97 N HN 0.504 nan 8.380 nan 0.000 0.426 98 A N 0.690 123.618 122.820 0.181 0.000 1.898 98 A HA -0.052 4.299 4.320 0.052 0.000 0.216 98 A C 2.503 180.127 177.584 0.065 0.000 1.181 98 A CA 1.084 53.226 52.037 0.175 0.000 0.620 98 A CB -0.744 18.391 19.000 0.225 0.000 0.819 98 A HN 0.085 nan 8.150 nan 0.000 0.442 99 V N -0.028 119.959 119.914 0.121 0.000 2.332 99 V HA -0.283 3.868 4.120 0.052 0.000 0.248 99 V C 3.073 179.246 176.094 0.132 0.000 1.055 99 V CA 2.008 64.432 62.300 0.206 0.000 1.038 99 V CB -1.209 30.739 31.823 0.209 0.000 0.651 99 V HN 0.621 nan 8.190 nan 0.000 0.450 100 A N -0.799 122.056 122.820 0.058 0.000 1.908 100 A HA -0.261 4.090 4.320 0.052 0.000 0.218 100 A C 2.116 179.698 177.584 -0.003 0.000 1.181 100 A CA 2.131 54.172 52.037 0.006 0.000 0.627 100 A CB -0.732 18.283 19.000 0.025 0.000 0.818 100 A HN 0.516 nan 8.150 nan 0.000 0.445 101 F N 0.465 120.326 119.950 -0.148 0.000 2.102 101 F HA -0.145 4.414 4.527 0.054 0.000 0.298 101 F C 2.292 177.895 175.800 -0.329 0.000 1.105 101 F CA 2.040 59.871 58.000 -0.280 0.000 1.239 101 F CB -0.089 38.604 39.000 -0.511 0.000 0.991 101 F HN 0.038 nan 8.300 nan 0.000 0.474 102 V N 0.720 120.514 119.914 -0.200 0.000 2.548 102 V HA -0.226 3.925 4.120 0.052 0.000 0.249 102 V C 2.477 178.589 176.094 0.030 0.000 1.055 102 V CA 1.915 64.072 62.300 -0.239 0.000 1.065 102 V CB -0.818 30.707 31.823 -0.496 0.000 0.681 102 V HN 0.289 nan 8.190 nan 0.000 0.462 103 R N 0.823 121.441 120.500 0.196 0.000 2.082 103 R HA -0.204 4.167 4.340 0.052 0.000 0.234 103 R C 2.378 178.708 176.300 0.049 0.000 1.136 103 R CA 1.941 58.184 56.100 0.238 0.000 0.935 103 R CB -0.595 29.722 30.300 0.030 0.000 0.842 103 R HN 0.433 nan 8.270 nan 0.000 0.430 104 A N 0.921 123.684 122.820 -0.095 0.000 1.903 104 A HA -0.225 4.126 4.320 0.052 0.000 0.219 104 A C 2.435 179.915 177.584 -0.173 0.000 1.191 104 A CA 2.220 54.161 52.037 -0.160 0.000 0.638 104 A CB -1.023 17.823 19.000 -0.256 0.000 0.823 104 A HN 0.629 nan 8.150 nan 0.000 0.451 105 A N -0.662 122.005 122.820 -0.254 0.000 1.908 105 A HA -0.090 4.261 4.320 0.052 0.000 0.218 105 A C 2.240 179.795 177.584 -0.049 0.000 1.181 105 A CA 1.552 53.471 52.037 -0.197 0.000 0.627 105 A CB -0.617 18.231 19.000 -0.254 0.000 0.818 105 A HN 0.552 nan 8.150 nan 0.000 0.445 106 L N -0.658 120.601 121.223 0.061 0.000 2.046 106 L HA -0.218 4.153 4.340 0.052 0.000 0.208 106 L C 2.583 179.541 176.870 0.148 0.000 1.077 106 L CA 2.002 56.960 54.840 0.197 0.000 0.747 106 L CB -0.407 41.873 42.059 0.367 0.000 0.896 106 L HN 0.532 nan 8.230 nan 0.000 0.432 107 E N -0.584 119.672 120.200 0.092 0.000 2.110 107 E HA -0.262 4.119 4.350 0.052 0.000 0.193 107 E C 2.241 178.851 176.600 0.018 0.000 0.988 107 E CA 1.000 57.433 56.400 0.056 0.000 0.804 107 E CB 0.010 29.726 29.700 0.026 0.000 0.745 107 E HN 0.377 nan 8.360 nan 0.000 0.458 108 R N 0.450 120.938 120.500 -0.020 0.000 2.091 108 R HA -0.120 4.251 4.340 0.052 0.000 0.238 108 R C 2.379 178.655 176.300 -0.041 0.000 1.136 108 R CA 1.041 57.117 56.100 -0.039 0.000 0.959 108 R CB -0.219 30.040 30.300 -0.068 0.000 0.856 108 R HN 0.153 nan 8.270 nan 0.000 0.437 109 L N 0.279 121.467 121.223 -0.058 0.000 2.046 109 L HA -0.236 4.135 4.340 0.052 0.000 0.208 109 L C 2.202 179.041 176.870 -0.051 0.000 1.077 109 L CA 1.450 56.209 54.840 -0.136 0.000 0.747 109 L CB -0.302 41.572 42.059 -0.308 0.000 0.896 109 L HN 0.290 nan 8.230 nan 0.000 0.432 110 Q N -0.811 119.026 119.800 0.062 0.000 2.436 110 Q HA -0.168 4.203 4.340 0.052 0.000 0.209 110 Q C 2.068 178.101 176.000 0.055 0.000 0.965 110 Q CA 0.656 56.526 55.803 0.111 0.000 0.910 110 Q CB 0.084 28.906 28.738 0.140 0.000 0.980 110 Q HN 0.578 nan 8.270 nan 0.000 0.491 111 Q N 0.069 119.881 119.800 0.021 0.000 2.137 111 Q HA -0.134 4.237 4.340 0.052 0.000 0.198 111 Q C 1.754 177.755 176.000 0.002 0.000 0.960 111 Q CA 0.975 56.782 55.803 0.008 0.000 0.847 111 Q CB 0.230 28.966 28.738 -0.004 0.000 0.915 111 Q HN 0.468 nan 8.270 nan 0.000 0.448 112 Q N 0.016 119.809 119.800 -0.012 0.000 2.187 112 Q HA -0.021 4.350 4.340 0.052 0.000 0.199 112 Q C 0.596 176.593 176.000 -0.004 0.000 0.957 112 Q CA 0.648 56.440 55.803 -0.019 0.000 0.857 112 Q CB 0.378 29.089 28.738 -0.045 0.000 0.929 112 Q HN 0.093 nan 8.270 nan 0.000 0.453 113 Q N -0.633 119.175 119.800 0.013 0.000 2.414 113 Q HA 0.427 4.798 4.340 0.052 0.000 0.256 113 Q C -0.288 175.772 176.000 0.101 0.000 0.974 113 Q CA -0.276 55.560 55.803 0.055 0.000 0.723 113 Q CB 1.277 30.053 28.738 0.063 0.000 1.281 113 Q HN 0.217 nan 8.270 nan 0.000 0.470 114 A N 3.552 126.415 122.820 0.072 0.000 1.892 114 A HA -0.168 4.183 4.320 0.052 0.000 0.218 114 A C 0.850 178.483 177.584 0.083 0.000 1.188 114 A CA 1.816 53.892 52.037 0.065 0.000 0.631 114 A CB -0.021 19.002 19.000 0.039 0.000 0.822 114 A HN 0.771 nan 8.150 nan 0.000 0.447 115 D N -1.572 118.880 120.400 0.087 0.000 2.460 115 D HA 0.217 4.888 4.640 0.052 0.000 0.229 115 D C -0.369 175.986 176.300 0.090 0.000 1.170 115 D CA -0.313 53.727 54.000 0.068 0.000 0.827 115 D CB -0.329 40.491 40.800 0.034 0.000 0.973 115 D HN 0.366 nan 8.370 nan 0.000 0.496 116 F N 1.778 121.743 119.950 0.025 0.000 2.484 116 F HA 0.229 4.785 4.527 0.049 0.000 0.360 116 F C 0.438 176.271 175.800 0.055 0.000 1.101 116 F CA 0.276 58.300 58.000 0.039 0.000 1.251 116 F CB 0.456 39.481 39.000 0.041 0.000 1.132 116 F HN -0.198 nan 8.300 nan 0.000 0.570 117 N N 2.638 120.812 118.700 -0.876 0.000 3.020 117 N HA 0.586 5.357 4.740 0.052 0.000 0.248 117 N C -1.763 173.379 175.510 -0.614 0.000 1.480 117 N CA -0.159 52.575 53.050 -0.527 0.000 0.874 117 N CB 2.105 40.484 38.487 -0.179 0.000 1.433 117 N HN 0.471 nan 8.380 nan 0.000 0.530 118 V N -2.079 117.750 119.914 -0.140 0.000 3.078 118 V HA 0.773 4.924 4.120 0.052 0.000 0.311 118 V C 0.577 176.735 176.094 0.107 0.000 1.138 118 V CA -0.732 61.545 62.300 -0.037 0.000 1.007 118 V CB 0.960 32.807 31.823 0.039 0.000 1.045 118 V HN 0.802 nan 8.190 nan 0.000 0.432 119 T N -1.791 112.805 114.554 0.070 0.000 2.788 119 T HA 0.290 4.671 4.350 0.052 0.000 0.287 119 T C 0.943 175.688 174.700 0.076 0.000 1.007 119 T CA 0.786 62.954 62.100 0.113 0.000 1.005 119 T CB 1.118 70.053 68.868 0.113 0.000 1.012 119 T HN 1.039 nan 8.240 nan 0.000 0.530 120 E N -0.152 120.129 120.200 0.135 0.000 2.058 120 E HA -0.169 4.212 4.350 0.052 0.000 0.194 120 E C 1.636 178.333 176.600 0.162 0.000 0.997 120 E CA 1.102 57.550 56.400 0.080 0.000 0.801 120 E CB -0.252 29.561 29.700 0.188 0.000 0.746 120 E HN 0.690 nan 8.360 nan 0.000 0.450 121 F N 1.844 121.839 119.950 0.075 0.000 2.216 121 F HA -0.090 4.473 4.527 0.060 0.000 0.300 121 F C 1.893 177.756 175.800 0.104 0.000 1.085 121 F CA 1.545 59.613 58.000 0.113 0.000 1.326 121 F CB -0.115 38.944 39.000 0.100 0.000 1.027 121 F HN 0.057 nan 8.300 nan 0.000 0.497 122 E N -0.712 119.498 120.200 0.017 0.000 2.051 122 E HA -0.249 4.132 4.350 0.052 0.000 0.192 122 E C 2.153 178.691 176.600 -0.103 0.000 0.991 122 E CA 1.598 57.954 56.400 -0.074 0.000 0.799 122 E CB -0.519 29.188 29.700 0.013 0.000 0.748 122 E HN 0.487 nan 8.360 nan 0.000 0.449 123 F N 1.214 120.988 119.950 -0.293 0.000 2.102 123 F HA -0.178 4.387 4.527 0.064 0.000 0.298 123 F C 1.991 177.643 175.800 -0.247 0.000 1.105 123 F CA 1.364 59.133 58.000 -0.386 0.000 1.239 123 F CB -0.031 38.413 39.000 -0.925 0.000 0.991 123 F HN -0.083 nan 8.300 nan 0.000 0.474 124 I N -0.403 120.200 120.570 0.056 0.000 2.226 124 I HA -0.304 3.897 4.170 0.052 0.000 0.245 124 I C 2.232 178.234 176.117 -0.190 0.000 1.100 124 I CA 1.670 63.014 61.300 0.075 0.000 1.374 124 I CB -0.909 37.296 38.000 0.342 0.000 1.057 124 I HN 0.148 nan 8.210 nan 0.000 0.413 125 T N 0.812 115.184 114.554 -0.303 0.000 2.708 125 T HA -0.168 4.213 4.350 0.052 0.000 0.266 125 T C 2.133 176.542 174.700 -0.485 0.000 1.037 125 T CA 1.506 63.256 62.100 -0.584 0.000 1.146 125 T CB -0.401 68.112 68.868 -0.592 0.000 0.865 125 T HN 0.474 nan 8.240 nan 0.000 0.435 126 A N 1.296 123.955 122.820 -0.269 0.000 1.892 126 A HA -0.088 4.263 4.320 0.052 0.000 0.218 126 A C 2.315 179.798 177.584 -0.168 0.000 1.188 126 A CA 1.675 53.625 52.037 -0.146 0.000 0.631 126 A CB -1.049 17.849 19.000 -0.170 0.000 0.822 126 A HN 0.493 nan 8.150 nan 0.000 0.447 127 L N -0.646 120.376 121.223 -0.335 0.000 2.042 127 L HA -0.113 4.258 4.340 0.052 0.000 0.210 127 L C 2.490 179.270 176.870 -0.150 0.000 1.076 127 L CA 1.788 56.484 54.840 -0.239 0.000 0.749 127 L CB -0.558 41.305 42.059 -0.327 0.000 0.893 127 L HN 0.410 nan 8.230 nan 0.000 0.432 128 G N -1.508 107.040 108.800 -0.420 0.000 2.404 128 G HA2 -0.298 3.693 3.960 0.052 0.000 0.215 128 G HA3 -0.298 3.693 3.960 0.052 0.000 0.215 128 G C 1.204 175.728 174.900 -0.626 0.000 1.174 128 G CA 0.757 45.408 45.100 -0.749 0.000 0.780 128 G HN 0.368 nan 8.290 nan 0.000 0.537 129 Y N -0.815 119.313 120.300 -0.286 0.000 2.165 129 Y HA -0.077 4.509 4.550 0.060 0.000 0.286 129 Y C 2.436 178.368 175.900 0.054 0.000 1.155 129 Y CA 0.652 58.735 58.100 -0.028 0.000 1.164 129 Y CB -0.674 37.769 38.460 -0.028 0.000 0.978 129 Y HN 0.422 nan 8.280 nan 0.000 0.513 130 W N -0.789 120.523 121.300 0.019 0.000 2.381 130 W HA -0.279 4.419 4.660 0.064 0.000 0.301 130 W C 2.417 178.922 176.519 -0.023 0.000 1.205 130 W CA 1.875 59.217 57.345 -0.006 0.000 1.285 130 W CB -0.927 28.518 29.460 -0.025 0.000 1.133 130 W HN 0.161 nan 8.180 nan 0.000 0.521 131 Y N -0.139 120.117 120.300 -0.074 0.000 2.145 131 Y HA -0.226 4.358 4.550 0.057 0.000 0.286 131 Y C 2.176 177.937 175.900 -0.231 0.000 1.145 131 Y CA 2.281 60.215 58.100 -0.276 0.000 1.148 131 Y CB -1.167 37.174 38.460 -0.199 0.000 0.981 131 Y HN 0.005 nan 8.280 nan 0.000 0.507 132 F N -0.606 119.274 119.950 -0.117 0.000 2.161 132 F HA -0.257 4.272 4.527 0.003 0.000 0.300 132 F C 2.503 178.143 175.800 -0.268 0.000 1.089 132 F CA 0.658 58.537 58.000 -0.201 0.000 1.282 132 F CB -0.212 38.766 39.000 -0.037 0.000 1.010 132 F HN -0.068 nan 8.300 nan 0.000 0.485 133 R N 0.664 121.127 120.500 -0.061 0.000 2.075 133 R HA -0.155 4.216 4.340 0.052 0.000 0.232 133 R C 2.106 178.199 176.300 -0.344 0.000 1.126 133 R CA 1.135 57.127 56.100 -0.179 0.000 0.963 133 R CB -1.070 29.143 30.300 -0.144 0.000 0.858 133 R HN 0.390 nan 8.270 nan 0.000 0.435 134 Q N 0.451 119.905 119.800 -0.577 0.000 2.077 134 Q HA -0.163 4.208 4.340 0.052 0.000 0.206 134 Q C 1.378 177.110 176.000 -0.447 0.000 0.989 134 Q CA 1.557 56.972 55.803 -0.647 0.000 0.853 134 Q CB 0.085 28.245 28.738 -0.964 0.000 0.907 134 Q HN 0.109 nan 8.270 nan 0.000 0.418 135 R N 0.274 120.497 120.500 -0.462 0.000 2.313 135 R HA 0.027 4.398 4.340 0.052 0.000 0.199 135 R C 0.162 176.311 176.300 -0.252 0.000 0.958 135 R CA 0.326 56.209 56.100 -0.363 0.000 1.047 135 R CB -0.050 29.973 30.300 -0.462 0.000 0.955 135 R HN 0.453 nan 8.270 nan 0.000 0.481 136 Q N 0.780 120.439 119.800 -0.236 0.000 2.439 136 Q HA -0.128 4.243 4.340 0.052 0.000 0.325 136 Q C 0.134 176.024 176.000 -0.183 0.000 1.372 136 Q CA 0.649 56.339 55.803 -0.188 0.000 0.909 136 Q CB -1.742 26.899 28.738 -0.162 0.000 1.167 136 Q HN 0.316 nan 8.270 nan 0.000 0.418 137 V N -2.685 117.113 119.914 -0.194 0.000 3.032 137 V HA -0.055 4.096 4.120 0.052 0.000 0.307 137 V C 1.350 177.301 176.094 -0.239 0.000 1.097 137 V CA 0.483 62.651 62.300 -0.220 0.000 1.191 137 V CB 0.956 32.619 31.823 -0.268 0.000 0.964 137 V HN 0.238 nan 8.190 nan 0.000 0.494 138 D N 1.508 121.757 120.400 -0.253 0.000 2.117 138 D HA 0.014 4.685 4.640 0.052 0.000 0.198 138 D C 0.521 176.655 176.300 -0.277 0.000 0.982 138 D CA 1.942 55.783 54.000 -0.265 0.000 0.828 138 D CB 0.485 41.093 40.800 -0.319 0.000 0.967 138 D HN 0.537 nan 8.370 nan 0.000 0.464 139 V N -0.847 118.860 119.914 -0.346 0.000 3.048 139 V HA 0.605 4.756 4.120 0.052 0.000 0.303 139 V C -1.890 173.927 176.094 -0.462 0.000 1.214 139 V CA -0.788 61.271 62.300 -0.403 0.000 0.984 139 V CB 2.168 33.693 31.823 -0.497 0.000 1.054 139 V HN 0.065 nan 8.190 nan 0.000 0.430 140 A N 5.013 127.559 122.820 -0.457 0.000 2.304 140 A HA 0.799 5.150 4.320 0.052 0.000 0.314 140 A C -0.925 176.559 177.584 -0.166 0.000 1.187 140 A CA -0.507 51.264 52.037 -0.442 0.000 0.810 140 A CB 1.558 20.345 19.000 -0.355 0.000 1.183 140 A HN 1.119 nan 8.150 nan 0.000 0.487 141 V N 4.609 124.410 119.914 -0.188 0.000 2.385 141 V HA 0.235 4.386 4.120 0.052 0.000 0.269 141 V C -0.319 175.836 176.094 0.102 0.000 1.043 141 V CA -0.216 62.059 62.300 -0.042 0.000 0.906 141 V CB 0.649 32.411 31.823 -0.101 0.000 0.995 141 V HN 0.649 nan 8.190 nan 0.000 0.467 142 I N 4.467 125.170 120.570 0.222 0.000 2.354 142 I HA 0.357 4.558 4.170 0.052 0.000 0.286 142 I C 0.385 176.713 176.117 0.351 0.000 1.007 142 I CA -0.380 61.126 61.300 0.344 0.000 1.167 142 I CB 1.380 39.591 38.000 0.353 0.000 1.320 142 I HN 0.697 nan 8.210 nan 0.000 0.458 143 E N 5.922 126.283 120.200 0.269 0.000 2.180 143 E HA 0.248 4.629 4.350 0.052 0.000 0.283 143 E C -0.648 176.095 176.600 0.238 0.000 1.061 143 E CA -0.480 56.033 56.400 0.189 0.000 0.861 143 E CB 1.256 31.015 29.700 0.098 0.000 1.056 143 E HN 0.336 nan 8.360 nan 0.000 0.407 144 V N 4.835 124.882 119.914 0.221 0.000 2.694 144 V HA -0.069 4.082 4.120 0.052 0.000 0.306 144 V C 1.534 177.717 176.094 0.148 0.000 1.054 144 V CA 1.138 63.573 62.300 0.225 0.000 1.161 144 V CB 1.226 33.093 31.823 0.072 0.000 0.916 144 V HN 0.991 nan 8.190 nan 0.000 0.490 145 G N 5.389 114.297 108.800 0.179 0.000 2.464 145 G HA2 0.014 4.005 3.960 0.052 0.000 0.214 145 G HA3 0.014 4.005 3.960 0.052 0.000 0.214 145 G C 0.346 175.134 174.900 -0.187 0.000 1.218 145 G CA 0.540 45.517 45.100 -0.206 0.000 0.794 145 G HN 0.586 nan 8.290 nan 0.000 0.542 146 I N -1.637 118.868 120.570 -0.108 0.000 2.692 146 I HA 0.535 4.736 4.170 0.052 0.000 0.293 146 I C 0.789 176.884 176.117 -0.037 0.000 1.200 146 I CA -0.140 61.080 61.300 -0.134 0.000 1.036 146 I CB 2.127 39.984 38.000 -0.238 0.000 1.258 146 I HN 0.578 nan 8.210 nan 0.000 0.421 147 G N 4.016 112.820 108.800 0.006 0.000 2.595 147 G HA2 -0.017 3.974 3.960 0.052 0.000 0.297 147 G HA3 -0.017 3.974 3.960 0.052 0.000 0.297 147 G C 0.470 175.405 174.900 0.057 0.000 1.181 147 G CA 0.512 45.625 45.100 0.022 0.000 0.963 147 G HN 1.480 nan 8.290 nan 0.000 0.541 148 G N -1.209 107.638 108.800 0.080 0.000 3.858 148 G HA2 0.311 4.302 3.960 0.052 0.000 0.114 148 G HA3 0.311 4.302 3.960 0.052 0.000 0.114 148 G C 0.751 175.739 174.900 0.147 0.000 1.120 148 G CA 1.234 46.382 45.100 0.080 0.000 1.226 148 G HN 1.129 nan 8.290 nan 0.000 0.471 149 D N 1.116 121.622 120.400 0.176 0.000 2.126 149 D HA -0.145 4.526 4.640 0.052 0.000 0.190 149 D C 2.403 178.874 176.300 0.286 0.000 1.001 149 D CA 3.079 57.206 54.000 0.211 0.000 0.841 149 D CB -0.213 40.704 40.800 0.196 0.000 0.949 149 D HN 0.473 nan 8.370 nan 0.000 0.446 150 T N -2.787 111.899 114.554 0.219 0.000 3.122 150 T HA 0.129 4.510 4.350 0.052 0.000 0.250 150 T C 0.352 175.152 174.700 0.168 0.000 1.067 150 T CA -0.241 61.929 62.100 0.117 0.000 0.966 150 T CB -0.119 68.762 68.868 0.021 0.000 1.002 150 T HN 0.014 nan 8.240 nan 0.000 0.542 151 D N 1.106 121.665 120.400 0.266 0.000 2.399 151 D HA 0.209 4.880 4.640 0.052 0.000 0.241 151 D C 1.170 177.720 176.300 0.417 0.000 1.133 151 D CA 0.029 54.213 54.000 0.306 0.000 0.890 151 D CB 1.055 42.031 40.800 0.294 0.000 1.201 151 D HN 0.024 nan 8.370 nan 0.000 0.432 152 S N 0.801 116.741 115.700 0.401 0.000 2.419 152 S HA -0.194 4.307 4.470 0.052 0.000 0.235 152 S C 1.938 176.645 174.600 0.178 0.000 1.019 152 S CA 1.473 59.826 58.200 0.255 0.000 0.982 152 S CB -0.509 62.711 63.200 0.033 0.000 0.789 152 S HN 0.799 nan 8.310 nan 0.000 0.490 153 T N -0.209 114.496 114.554 0.253 0.000 3.035 153 T HA 0.007 4.388 4.350 0.052 0.000 0.268 153 T C 0.909 175.728 174.700 0.198 0.000 1.109 153 T CA 0.710 62.971 62.100 0.270 0.000 1.119 153 T CB -0.467 68.660 68.868 0.433 0.000 0.900 153 T HN 0.192 nan 8.240 nan 0.000 0.503 154 N N 1.984 120.796 118.700 0.187 0.000 3.254 154 N HA 0.175 4.946 4.740 0.052 0.000 0.308 154 N C 0.401 175.728 175.510 -0.305 0.000 1.281 154 N CA -0.157 52.939 53.050 0.077 0.000 1.212 154 N CB 0.034 38.638 38.487 0.196 0.000 1.478 154 N HN 0.461 nan 8.380 nan 0.000 0.548 155 V N -0.645 119.099 119.914 -0.283 0.000 3.111 155 V HA 0.399 4.550 4.120 0.052 0.000 0.343 155 V C 0.247 176.116 176.094 -0.375 0.000 1.417 155 V CA -0.556 61.544 62.300 -0.334 0.000 1.142 155 V CB -1.190 30.471 31.823 -0.269 0.000 1.114 155 V HN 0.220 nan 8.190 nan 0.000 0.520 156 I N -2.632 117.701 120.570 -0.395 0.000 2.892 156 I HA 0.833 5.034 4.170 0.052 0.000 0.306 156 I C -0.422 175.553 176.117 -0.237 0.000 1.078 156 I CA -0.692 60.317 61.300 -0.484 0.000 1.032 156 I CB 2.357 39.836 38.000 -0.869 0.000 1.229 156 I HN -0.111 nan 8.210 nan 0.000 0.435 157 T N 4.757 119.225 114.554 -0.143 0.000 2.770 157 T HA 0.493 4.874 4.350 0.052 0.000 0.297 157 T C -2.332 172.411 174.700 0.071 0.000 0.997 157 T CA -0.912 61.178 62.100 -0.016 0.000 0.949 157 T CB 0.902 69.773 68.868 0.005 0.000 0.941 157 T HN 0.540 nan 8.240 nan 0.000 0.457 158 P HA 0.386 nan 4.420 nan 0.000 0.281 158 P C 0.728 178.125 177.300 0.163 0.000 1.281 158 P CA -0.601 62.614 63.100 0.191 0.000 0.811 158 P CB 1.178 33.003 31.700 0.209 0.000 1.154 159 V N -0.577 119.451 119.914 0.190 0.000 2.591 159 V HA 0.012 4.163 4.120 0.052 0.000 0.249 159 V C 1.250 177.430 176.094 0.143 0.000 1.053 159 V CA 1.124 63.510 62.300 0.143 0.000 1.068 159 V CB 0.080 32.006 31.823 0.171 0.000 0.689 159 V HN 0.433 nan 8.190 nan 0.000 0.462 160 V N -1.048 118.976 119.914 0.183 0.000 2.969 160 V HA 0.585 4.736 4.120 0.052 0.000 0.304 160 V C -0.978 175.217 176.094 0.167 0.000 1.192 160 V CA -0.319 62.077 62.300 0.160 0.000 0.962 160 V CB 2.697 34.617 31.823 0.162 0.000 1.045 160 V HN 0.247 nan 8.190 nan 0.000 0.428 161 S N 3.733 119.519 115.700 0.144 0.000 2.593 161 S HA 0.881 5.382 4.470 0.052 0.000 0.297 161 S C -0.853 173.814 174.600 0.112 0.000 1.112 161 S CA -0.607 57.672 58.200 0.133 0.000 1.043 161 S CB 1.842 65.103 63.200 0.102 0.000 1.054 161 S HN 0.786 nan 8.310 nan 0.000 0.516 162 V N 2.603 122.571 119.914 0.089 0.000 2.638 162 V HA 0.495 4.646 4.120 0.052 0.000 0.306 162 V C -1.305 174.828 176.094 0.064 0.000 1.052 162 V CA -0.600 61.754 62.300 0.090 0.000 0.885 162 V CB 1.556 33.426 31.823 0.079 0.000 0.999 162 V HN 0.666 nan 8.190 nan 0.000 0.424 163 L N 4.261 125.537 121.223 0.089 0.000 2.401 163 L HA 0.393 4.764 4.340 0.052 0.000 0.263 163 L C 1.381 178.310 176.870 0.098 0.000 1.004 163 L CA 0.168 55.050 54.840 0.070 0.000 0.881 163 L CB 1.828 43.916 42.059 0.049 0.000 1.219 163 L HN 0.917 nan 8.230 nan 0.000 0.441 164 T N -0.487 114.110 114.554 0.071 0.000 2.737 164 T HA -0.035 4.346 4.350 0.052 0.000 0.265 164 T C 0.525 175.261 174.700 0.061 0.000 1.038 164 T CA 1.004 63.142 62.100 0.063 0.000 1.144 164 T CB 0.138 69.025 68.868 0.032 0.000 0.866 164 T HN 0.555 nan 8.240 nan 0.000 0.434 165 E N -0.681 119.550 120.200 0.051 0.000 2.388 165 E HA 0.472 4.853 4.350 0.052 0.000 0.281 165 E C -2.335 174.284 176.600 0.031 0.000 1.046 165 E CA -0.987 55.438 56.400 0.042 0.000 0.825 165 E CB 1.999 31.711 29.700 0.019 0.000 1.243 165 E HN 0.052 nan 8.360 nan 0.000 0.438 166 V N 1.631 121.562 119.914 0.029 0.000 2.407 166 V HA 0.832 4.983 4.120 0.052 0.000 0.291 166 V C -0.208 175.886 176.094 -0.000 0.000 1.018 166 V CA 0.121 62.431 62.300 0.017 0.000 0.842 166 V CB 0.611 32.451 31.823 0.029 0.000 0.996 166 V HN 0.839 nan 8.190 nan 0.000 0.426 167 A N 3.898 126.700 122.820 -0.030 0.000 2.504 167 A HA 0.838 5.189 4.320 0.052 0.000 0.285 167 A C 0.112 177.661 177.584 -0.058 0.000 1.261 167 A CA -0.628 51.383 52.037 -0.042 0.000 0.741 167 A CB 1.282 20.245 19.000 -0.063 0.000 1.327 167 A HN 0.685 nan 8.150 nan 0.000 0.441 168 L N 0.225 121.418 121.223 -0.049 0.000 2.599 168 L HA 0.019 4.390 4.340 0.052 0.000 0.230 168 L C 0.856 177.691 176.870 -0.058 0.000 1.141 168 L CA 0.314 55.135 54.840 -0.032 0.000 0.877 168 L CB -0.507 41.550 42.059 -0.002 0.000 1.009 168 L HN 0.747 nan 8.230 nan 0.000 0.447 169 D N 0.018 120.331 120.400 -0.145 0.000 2.149 169 D HA -0.221 4.450 4.640 0.052 0.000 0.194 169 D C 1.220 177.479 176.300 -0.068 0.000 1.001 169 D CA 1.676 55.576 54.000 -0.167 0.000 0.849 169 D CB -0.213 40.391 40.800 -0.326 0.000 0.939 169 D HN 0.517 nan 8.370 nan 0.000 0.449 170 H N -0.373 118.701 119.070 0.008 0.000 2.487 170 H HA 0.154 4.741 4.556 0.052 0.000 0.290 170 H C 1.572 176.889 175.328 -0.019 0.000 1.081 170 H CA -0.290 55.749 56.048 -0.014 0.000 1.116 170 H CB 0.173 29.917 29.762 -0.030 0.000 1.560 170 H HN 0.235 nan 8.280 nan 0.000 0.548 171 Q N 1.237 121.082 119.800 0.076 0.000 2.152 171 Q HA -0.229 4.142 4.340 0.052 0.000 0.206 171 Q C 2.328 178.344 176.000 0.026 0.000 0.985 171 Q CA 1.799 57.629 55.803 0.045 0.000 0.863 171 Q CB -0.376 28.396 28.738 0.056 0.000 0.904 171 Q HN 0.458 nan 8.270 nan 0.000 0.422 172 K N 0.750 121.177 120.400 0.046 0.000 2.218 172 K HA -0.044 4.307 4.320 0.052 0.000 0.205 172 K C 2.127 178.724 176.600 -0.005 0.000 1.046 172 K CA 2.108 58.415 56.287 0.032 0.000 0.933 172 K CB -1.356 31.164 32.500 0.033 0.000 0.728 172 K HN 0.507 nan 8.250 nan 0.000 0.454 173 L N -1.506 119.705 121.223 -0.019 0.000 2.537 173 L HA 0.547 4.918 4.340 0.052 0.000 0.224 173 L C 2.322 179.129 176.870 -0.105 0.000 1.065 173 L CA 0.677 55.480 54.840 -0.063 0.000 0.860 173 L CB -0.255 41.754 42.059 -0.084 0.000 1.086 173 L HN 0.335 nan 8.230 nan 0.000 0.482 174 L N -0.527 120.650 121.223 -0.077 0.000 2.731 174 L HA 0.675 5.046 4.340 0.052 0.000 0.240 174 L C 0.959 177.882 176.870 0.088 0.000 1.120 174 L CA 0.442 55.240 54.840 -0.070 0.000 0.913 174 L CB 0.525 42.565 42.059 -0.031 0.000 1.213 174 L HN 0.574 nan 8.230 nan 0.000 0.515 175 G N -1.150 107.609 108.800 -0.068 0.000 2.334 175 G HA2 -0.061 3.930 3.960 0.052 0.000 0.566 175 G HA3 -0.061 3.930 3.960 0.052 0.000 0.566 175 G C -0.441 174.339 174.900 -0.201 0.000 1.413 175 G CA -0.794 44.190 45.100 -0.193 0.000 0.993 175 G HN 0.035 nan 8.290 nan 0.000 0.642 176 H N -0.454 118.645 119.070 0.048 0.000 2.551 176 H HA 0.168 4.756 4.556 0.053 0.000 0.266 176 H C 1.618 176.962 175.328 0.027 0.000 0.964 176 H CA 1.496 57.563 56.048 0.033 0.000 1.180 176 H CB 0.450 30.227 29.762 0.025 0.000 1.408 176 H HN 0.803 nan 8.280 nan 0.000 0.563 177 T N -2.148 112.468 114.554 0.104 0.000 2.924 177 T HA 0.296 4.677 4.350 0.052 0.000 0.291 177 T C 1.382 176.110 174.700 0.046 0.000 1.045 177 T CA -0.811 61.331 62.100 0.071 0.000 1.015 177 T CB 1.761 70.665 68.868 0.060 0.000 1.103 177 T HN -0.240 nan 8.240 nan 0.000 0.496 178 I N 1.109 121.702 120.570 0.037 0.000 2.194 178 I HA -0.180 4.021 4.170 0.052 0.000 0.246 178 I C 2.626 178.758 176.117 0.024 0.000 1.093 178 I CA 1.599 62.917 61.300 0.030 0.000 1.355 178 I CB -1.860 36.156 38.000 0.027 0.000 1.046 178 I HN 0.792 nan 8.210 nan 0.000 0.413 179 T N 1.316 115.882 114.554 0.019 0.000 2.684 179 T HA -0.150 4.231 4.350 0.052 0.000 0.267 179 T C 2.064 176.758 174.700 -0.011 0.000 1.036 179 T CA 1.683 63.786 62.100 0.005 0.000 1.148 179 T CB -0.312 68.558 68.868 0.004 0.000 0.863 179 T HN 0.483 nan 8.240 nan 0.000 0.436 180 A N 1.093 123.910 122.820 -0.005 0.000 1.877 180 A HA -0.048 4.303 4.320 0.052 0.000 0.216 180 A C 2.282 179.869 177.584 0.004 0.000 1.186 180 A CA 1.400 53.420 52.037 -0.029 0.000 0.620 180 A CB -0.802 18.190 19.000 -0.013 0.000 0.822 180 A HN 0.534 nan 8.150 nan 0.000 0.443 181 I N -0.181 120.429 120.570 0.067 0.000 2.226 181 I HA -0.261 3.940 4.170 0.052 0.000 0.245 181 I C 2.954 179.128 176.117 0.095 0.000 1.100 181 I CA 1.073 62.450 61.300 0.129 0.000 1.374 181 I CB -0.375 37.675 38.000 0.083 0.000 1.057 181 I HN 0.339 nan 8.210 nan 0.000 0.413 182 A N 0.920 123.763 122.820 0.038 0.000 1.902 182 A HA -0.231 4.120 4.320 0.052 0.000 0.217 182 A C 2.321 179.901 177.584 -0.007 0.000 1.181 182 A CA 1.692 53.738 52.037 0.016 0.000 0.623 182 A CB -0.487 18.514 19.000 0.001 0.000 0.818 182 A HN 0.339 nan 8.150 nan 0.000 0.443 183 K N -0.735 119.638 120.400 -0.044 0.000 2.063 183 K HA -0.120 4.231 4.320 0.052 0.000 0.208 183 K C 0.750 177.302 176.600 -0.079 0.000 1.048 183 K CA 1.110 57.342 56.287 -0.091 0.000 0.928 183 K CB -0.387 32.024 32.500 -0.149 0.000 0.713 183 K HN 0.711 nan 8.250 nan 0.000 0.442 187 G N 1.246 110.060 108.800 0.023 0.000 2.559 187 G HA2 0.039 4.030 3.960 0.052 0.000 0.216 187 G HA3 0.039 4.030 3.960 0.052 0.000 0.216 187 G C 1.246 176.179 174.900 0.056 0.000 1.126 187 G CA 1.392 46.521 45.100 0.048 0.000 0.778 187 G HN 1.183 nan 8.290 nan 0.000 0.543 188 I N -1.737 118.851 120.570 0.030 0.000 3.684 188 I HA 0.382 4.583 4.170 0.052 0.000 0.304 188 I C 0.354 176.504 176.117 0.055 0.000 1.278 188 I CA -0.382 60.943 61.300 0.042 0.000 1.272 188 I CB 0.102 38.033 38.000 -0.114 0.000 1.029 188 I HN -0.142 nan 8.210 nan 0.000 0.458 189 I N 3.456 124.038 120.570 0.021 0.000 2.471 189 I HA 0.225 4.426 4.170 0.052 0.000 0.286 189 I C 0.103 176.236 176.117 0.027 0.000 1.079 189 I CA 0.059 61.367 61.300 0.013 0.000 1.398 189 I CB 0.338 38.316 38.000 -0.036 0.000 1.403 189 I HN 0.107 nan 8.210 nan 0.000 0.530 190 K N 6.021 126.445 120.400 0.040 0.000 2.350 190 K HA 0.498 4.849 4.320 0.052 0.000 0.241 190 K C -0.377 176.243 176.600 0.033 0.000 0.994 190 K CA -1.163 55.147 56.287 0.039 0.000 0.839 190 K CB 1.414 33.944 32.500 0.049 0.000 1.244 190 K HN 0.450 nan 8.250 nan 0.000 0.443 191 R N 0.130 120.646 120.500 0.028 0.000 2.480 191 R HA 0.009 4.380 4.340 0.052 0.000 0.303 191 R C 0.919 177.238 176.300 0.031 0.000 0.985 191 R CA 1.558 57.673 56.100 0.026 0.000 1.051 191 R CB -0.355 29.958 30.300 0.021 0.000 0.935 191 R HN 0.966 nan 8.270 nan 0.000 0.410 192 G N 3.277 112.098 108.800 0.034 0.000 2.196 192 G HA2 -0.270 3.721 3.960 0.052 0.000 0.268 192 G HA3 -0.270 3.721 3.960 0.052 0.000 0.268 192 G C 0.261 175.189 174.900 0.048 0.000 0.975 192 G CA -0.027 45.097 45.100 0.039 0.000 0.648 192 G HN 0.474 nan 8.290 nan 0.000 0.538 193 I N 2.559 123.160 120.570 0.052 0.000 2.342 193 I HA 0.307 4.508 4.170 0.052 0.000 0.291 193 I C -1.626 174.538 176.117 0.079 0.000 1.010 193 I CA -3.180 58.159 61.300 0.065 0.000 1.308 193 I CB 0.728 38.770 38.000 0.071 0.000 1.400 193 I HN -0.081 nan 8.210 nan 0.000 0.488 194 P HA 0.071 nan 4.420 nan 0.000 0.269 194 P C -0.502 176.876 177.300 0.130 0.000 1.209 194 P CA -0.009 63.161 63.100 0.117 0.000 0.776 194 P CB 1.624 33.392 31.700 0.114 0.000 0.876 195 V N 3.806 123.820 119.914 0.165 0.000 2.588 195 V HA 0.342 4.493 4.120 0.052 0.000 0.304 195 V C -0.785 175.480 176.094 0.285 0.000 1.042 195 V CA -0.838 61.561 62.300 0.164 0.000 0.877 195 V CB 2.167 34.025 31.823 0.059 0.000 0.996 195 V HN 0.210 nan 8.190 nan 0.000 0.425 196 V N 6.298 126.364 119.914 0.252 0.000 2.417 196 V HA 0.704 4.855 4.120 0.052 0.000 0.291 196 V C 0.329 176.636 176.094 0.355 0.000 1.024 196 V CA 0.048 62.542 62.300 0.323 0.000 0.861 196 V CB 1.690 33.618 31.823 0.176 0.000 0.985 196 V HN 1.065 nan 8.190 nan 0.000 0.436 197 T N 1.696 116.553 114.554 0.506 0.000 2.916 197 T HA 0.777 5.158 4.350 0.052 0.000 0.292 197 T C 0.368 175.318 174.700 0.417 0.000 1.064 197 T CA -0.130 62.226 62.100 0.428 0.000 1.011 197 T CB 1.823 70.980 68.868 0.480 0.000 1.152 197 T HN 0.865 nan 8.240 nan 0.000 0.510 198 G N 0.577 109.542 108.800 0.276 0.000 2.653 198 G HA2 0.244 4.235 3.960 0.052 0.000 0.265 198 G HA3 0.244 4.235 3.960 0.052 0.000 0.265 198 G C 0.057 175.108 174.900 0.253 0.000 1.237 198 G CA -0.695 44.535 45.100 0.217 0.000 0.946 198 G HN 0.812 nan 8.290 nan 0.000 0.522 199 N N 0.298 119.153 118.700 0.259 0.000 2.739 199 N HA 0.075 4.846 4.740 0.052 0.000 0.266 199 N C 0.411 176.011 175.510 0.150 0.000 1.168 199 N CA -0.121 53.031 53.050 0.170 0.000 1.055 199 N CB -0.543 38.026 38.487 0.137 0.000 1.393 199 N HN 0.297 nan 8.380 nan 0.000 0.514 200 L N 1.972 123.302 121.223 0.179 0.000 2.456 200 L HA 0.097 4.468 4.340 0.052 0.000 0.272 200 L C 1.004 177.942 176.870 0.113 0.000 1.189 200 L CA -0.797 54.132 54.840 0.148 0.000 0.846 200 L CB 0.364 42.531 42.059 0.179 0.000 1.111 200 L HN 0.202 nan 8.230 nan 0.000 0.475 201 V N 0.975 120.937 119.914 0.081 0.000 2.928 201 V HA -0.017 4.134 4.120 0.052 0.000 0.307 201 V C -1.493 174.642 176.094 0.068 0.000 1.105 201 V CA -0.899 61.438 62.300 0.062 0.000 1.223 201 V CB -0.205 31.644 31.823 0.044 0.000 0.930 201 V HN 0.666 nan 8.190 nan 0.000 0.499 202 P HA -0.140 nan 4.420 nan 0.000 0.216 202 P C 1.094 178.429 177.300 0.058 0.000 1.154 202 P CA 1.827 64.963 63.100 0.060 0.000 0.865 202 P CB 0.091 31.817 31.700 0.043 0.000 0.789 203 D N -1.103 119.324 120.400 0.044 0.000 2.144 203 D HA -0.083 4.588 4.640 0.052 0.000 0.200 203 D C 1.992 178.313 176.300 0.033 0.000 0.978 203 D CA 1.502 55.523 54.000 0.035 0.000 0.833 203 D CB -0.659 40.158 40.800 0.028 0.000 0.961 203 D HN 0.088 nan 8.370 nan 0.000 0.470 204 A N 0.750 123.595 122.820 0.042 0.000 1.929 204 A HA 0.103 4.454 4.320 0.052 0.000 0.216 204 A C 2.273 179.881 177.584 0.041 0.000 1.176 204 A CA 1.666 53.724 52.037 0.035 0.000 0.628 204 A CB -0.558 18.469 19.000 0.045 0.000 0.816 204 A HN 0.203 nan 8.150 nan 0.000 0.444 205 A N 0.078 122.959 122.820 0.101 0.000 1.933 205 A HA 0.139 4.490 4.320 0.052 0.000 0.218 205 A C 2.463 180.118 177.584 0.117 0.000 1.175 205 A CA 2.058 54.207 52.037 0.187 0.000 0.628 205 A CB -0.921 18.242 19.000 0.271 0.000 0.814 205 A HN 1.000 nan 8.150 nan 0.000 0.444 206 A N -0.666 122.201 122.820 0.078 0.000 1.930 206 A HA 0.036 4.387 4.320 0.052 0.000 0.217 206 A C 2.218 179.802 177.584 -0.000 0.000 1.175 206 A CA 1.657 53.725 52.037 0.053 0.000 0.627 206 A CB -0.859 18.166 19.000 0.043 0.000 0.815 206 A HN 0.365 nan 8.150 nan 0.000 0.443 207 V N -0.402 119.498 119.914 -0.023 0.000 2.343 207 V HA -0.230 3.921 4.120 0.052 0.000 0.247 207 V C 2.581 178.600 176.094 -0.124 0.000 1.051 207 V CA 2.039 64.305 62.300 -0.057 0.000 1.036 207 V CB -0.671 31.122 31.823 -0.048 0.000 0.654 207 V HN 0.376 nan 8.190 nan 0.000 0.451 208 V N 0.131 119.921 119.914 -0.206 0.000 2.307 208 V HA -0.233 3.918 4.120 0.052 0.000 0.245 208 V C 2.702 178.502 176.094 -0.490 0.000 1.045 208 V CA 1.909 63.944 62.300 -0.442 0.000 1.024 208 V CB -1.102 30.294 31.823 -0.711 0.000 0.651 208 V HN 0.558 nan 8.190 nan 0.000 0.449 209 A N 0.159 122.786 122.820 -0.321 0.000 1.883 209 A HA -0.209 4.142 4.320 0.052 0.000 0.217 209 A C 2.432 179.999 177.584 -0.029 0.000 1.186 209 A CA 2.427 54.436 52.037 -0.048 0.000 0.624 209 A CB -0.900 18.205 19.000 0.175 0.000 0.822 209 A HN 0.591 nan 8.150 nan 0.000 0.444 210 A N -0.477 122.320 122.820 -0.039 0.000 1.902 210 A HA -0.147 4.204 4.320 0.052 0.000 0.217 210 A C 2.078 179.636 177.584 -0.044 0.000 1.181 210 A CA 2.392 54.414 52.037 -0.024 0.000 0.623 210 A CB -0.411 18.577 19.000 -0.020 0.000 0.818 210 A HN 0.481 nan 8.150 nan 0.000 0.443 211 K N 0.231 120.579 120.400 -0.087 0.000 2.002 211 K HA -0.122 4.229 4.320 0.052 0.000 0.209 211 K C 1.890 178.448 176.600 -0.070 0.000 1.048 211 K CA 2.052 58.289 56.287 -0.083 0.000 0.930 211 K CB -0.809 31.622 32.500 -0.115 0.000 0.714 211 K HN 0.488 nan 8.250 nan 0.000 0.438 212 V N -1.086 118.765 119.914 -0.105 0.000 2.594 212 V HA -0.094 4.057 4.120 0.052 0.000 0.253 212 V C 2.111 178.215 176.094 0.017 0.000 1.069 212 V CA 1.800 64.075 62.300 -0.042 0.000 1.082 212 V CB -1.233 30.570 31.823 -0.032 0.000 0.680 212 V HN 0.295 nan 8.190 nan 0.000 0.469 213 A N 1.042 123.874 122.820 0.019 0.000 1.908 213 A HA -0.179 4.172 4.320 0.052 0.000 0.218 213 A C 2.357 179.954 177.584 0.021 0.000 1.181 213 A CA 2.834 54.891 52.037 0.033 0.000 0.627 213 A CB -1.290 17.729 19.000 0.031 0.000 0.818 213 A HN 0.613 nan 8.150 nan 0.000 0.445 214 T N -0.481 114.078 114.554 0.008 0.000 2.896 214 T HA -0.066 4.315 4.350 0.052 0.000 0.263 214 T C 2.056 176.762 174.700 0.011 0.000 1.050 214 T CA 1.789 63.894 62.100 0.007 0.000 1.140 214 T CB -0.473 68.395 68.868 -0.000 0.000 0.877 214 T HN 0.785 nan 8.240 nan 0.000 0.457 215 T N -0.770 113.788 114.554 0.008 0.000 3.067 215 T HA 0.316 4.697 4.350 0.052 0.000 0.261 215 T C 1.905 176.621 174.700 0.025 0.000 1.110 215 T CA 0.796 62.904 62.100 0.014 0.000 1.113 215 T CB -0.430 68.444 68.868 0.009 0.000 0.917 215 T HN 0.512 nan 8.240 nan 0.000 0.499 216 G N 1.146 109.965 108.800 0.032 0.000 2.168 216 G HA2 -0.264 3.727 3.960 0.052 0.000 0.257 216 G HA3 -0.264 3.727 3.960 0.052 0.000 0.257 216 G C 0.142 175.076 174.900 0.057 0.000 0.997 216 G CA 0.241 45.368 45.100 0.044 0.000 0.708 216 G HN 0.731 nan 8.290 nan 0.000 0.520 217 S N -0.162 115.574 115.700 0.059 0.000 2.564 217 S HA 0.366 4.867 4.470 0.052 0.000 0.278 217 S C 0.525 175.200 174.600 0.125 0.000 1.333 217 S CA -0.222 58.025 58.200 0.078 0.000 1.048 217 S CB 1.472 64.708 63.200 0.060 0.000 0.900 217 S HN 0.607 nan 8.310 nan 0.000 0.505 218 Q N 1.876 121.756 119.800 0.134 0.000 2.289 218 Q HA 0.037 4.408 4.340 0.052 0.000 0.273 218 Q C -1.325 174.840 176.000 0.275 0.000 1.029 218 Q CA -0.054 55.854 55.803 0.175 0.000 0.896 218 Q CB 0.406 29.224 28.738 0.134 0.000 1.182 218 Q HN 0.697 nan 8.270 nan 0.000 0.385 219 W N 7.183 128.529 121.300 0.076 0.000 2.318 219 W HA 0.424 5.115 4.660 0.051 0.000 0.315 219 W C -2.083 174.510 176.519 0.124 0.000 1.033 219 W CA -1.181 56.221 57.345 0.095 0.000 1.275 219 W CB 0.271 29.778 29.460 0.078 0.000 1.250 219 W HN 0.577 nan 8.180 nan 0.000 0.421 220 L N 7.266 128.720 121.223 0.385 0.000 2.287 220 L HA 0.544 4.915 4.340 0.052 0.000 0.287 220 L C 0.336 177.404 176.870 0.330 0.000 1.022 220 L CA -0.808 54.190 54.840 0.262 0.000 0.814 220 L CB 1.461 43.719 42.059 0.332 0.000 1.217 220 L HN 0.348 nan 8.230 nan 0.000 0.420 221 R N 2.977 123.469 120.500 -0.013 0.000 2.494 221 R HA 0.362 4.733 4.340 0.052 0.000 0.305 221 R C -0.750 175.330 176.300 -0.365 0.000 0.959 221 R CA -0.785 55.249 56.100 -0.110 0.000 0.864 221 R CB 1.292 31.289 30.300 -0.505 0.000 1.159 221 R HN 0.403 nan 8.270 nan 0.000 0.446 222 F N 4.750 124.317 119.950 -0.639 0.000 2.629 222 F HA -0.050 4.508 4.527 0.052 0.000 0.377 222 F C 0.427 175.898 175.800 -0.548 0.000 1.101 222 F CA 1.261 58.652 58.000 -1.015 0.000 1.301 222 F CB 0.353 39.060 39.000 -0.487 0.000 1.062 222 F HN 0.872 nan 8.300 nan 0.000 0.583 223 D N 2.242 121.908 120.400 -1.224 0.000 3.079 223 D HA -0.273 4.398 4.640 0.052 0.000 0.214 223 D C 1.217 177.231 176.300 -0.477 0.000 1.145 223 D CA 1.411 54.917 54.000 -0.823 0.000 0.958 223 D CB -0.724 39.661 40.800 -0.691 0.000 1.117 223 D HN 0.824 nan 8.370 nan 0.000 0.416 224 R N -0.465 119.769 120.500 -0.444 0.000 2.610 224 R HA 0.070 4.441 4.340 0.052 0.000 0.171 224 R C 0.826 176.983 176.300 -0.240 0.000 0.892 224 R CA 0.382 56.296 56.100 -0.309 0.000 1.086 224 R CB 0.606 30.714 30.300 -0.320 0.000 1.320 224 R HN -0.074 nan 8.270 nan 0.000 0.582 225 D N -0.029 120.244 120.400 -0.211 0.000 2.388 225 D HA 0.113 4.784 4.640 0.052 0.000 0.208 225 D C 0.014 176.375 176.300 0.101 0.000 1.035 225 D CA 0.477 54.462 54.000 -0.026 0.000 0.875 225 D CB 0.781 41.630 40.800 0.081 0.000 0.984 225 D HN 0.143 nan 8.370 nan 0.000 0.508 226 F N 0.227 120.116 119.950 -0.101 0.000 2.645 226 F HA 0.610 5.170 4.527 0.054 0.000 0.310 226 F C -0.734 174.950 175.800 -0.193 0.000 1.102 226 F CA -1.104 56.813 58.000 -0.138 0.000 0.952 226 F CB 1.561 40.562 39.000 0.001 0.000 1.326 226 F HN -0.195 nan 8.300 nan 0.000 0.456 227 S N 0.303 115.908 115.700 -0.159 0.000 2.636 227 S HA 0.736 5.237 4.470 0.052 0.000 0.268 227 S C -2.080 172.539 174.600 0.033 0.000 1.159 227 S CA -0.823 57.226 58.200 -0.252 0.000 0.815 227 S CB 1.537 64.501 63.200 -0.394 0.000 1.130 227 S HN 1.012 nan 8.310 nan 0.000 0.471 228 V N 2.664 122.645 119.914 0.111 0.000 2.276 228 V HA 0.387 4.538 4.120 0.052 0.000 0.268 228 V C -1.703 174.446 176.094 0.092 0.000 1.032 228 V CA -1.309 61.114 62.300 0.205 0.000 0.810 228 V CB 0.529 32.522 31.823 0.283 0.000 1.060 228 V HN 0.851 nan 8.190 nan 0.000 0.446 229 P HA -0.003 nan 4.420 nan 0.000 0.221 229 P C 0.231 177.553 177.300 0.038 0.000 1.150 229 P CA 0.951 64.057 63.100 0.010 0.000 0.800 229 P CB 0.451 32.144 31.700 -0.013 0.000 0.787 230 K N -0.214 120.235 120.400 0.082 0.000 2.443 230 K HA 0.745 5.096 4.320 0.052 0.000 0.252 230 K C -1.173 175.510 176.600 0.139 0.000 0.933 230 K CA -0.709 55.625 56.287 0.079 0.000 0.792 230 K CB 2.816 35.349 32.500 0.054 0.000 1.185 230 K HN -0.129 nan 8.250 nan 0.000 0.425 231 A N 2.936 125.819 122.820 0.103 0.000 2.532 231 A HA 0.554 4.905 4.320 0.052 0.000 0.296 231 A C -1.654 175.966 177.584 0.061 0.000 1.058 231 A CA -0.942 51.170 52.037 0.125 0.000 0.729 231 A CB 1.193 20.248 19.000 0.092 0.000 1.285 231 A HN 0.771 nan 8.150 nan 0.000 0.396 232 K N 2.157 122.594 120.400 0.063 0.000 2.556 232 K HA 0.725 5.076 4.320 0.052 0.000 0.274 232 K C -1.343 175.274 176.600 0.028 0.000 0.966 232 K CA -0.941 55.361 56.287 0.025 0.000 0.865 232 K CB 1.235 33.743 32.500 0.014 0.000 1.444 232 K HN 0.496 nan 8.250 nan 0.000 0.433 233 L N 2.590 123.809 121.223 -0.006 0.000 2.540 233 L HA 0.082 4.453 4.340 0.052 0.000 0.276 233 L C 0.068 176.985 176.870 0.077 0.000 1.212 233 L CA 0.428 55.256 54.840 -0.019 0.000 0.893 233 L CB 0.020 42.031 42.059 -0.081 0.000 1.138 233 L HN 0.666 nan 8.230 nan 0.000 0.491 234 H N 3.523 122.562 119.070 -0.053 0.000 3.239 234 H HA 0.294 4.880 4.556 0.051 0.000 0.320 234 H C 0.328 175.649 175.328 -0.011 0.000 1.074 234 H CA 0.188 56.223 56.048 -0.022 0.000 1.553 234 H CB 1.013 30.774 29.762 -0.001 0.000 1.752 234 H HN 0.802 nan 8.280 nan 0.000 0.513 235 G N 3.586 112.289 108.800 -0.162 0.000 2.564 235 G HA2 -0.359 3.632 3.960 0.052 0.000 0.273 235 G HA3 -0.359 3.632 3.960 0.052 0.000 0.273 235 G C -0.077 174.801 174.900 -0.036 0.000 1.242 235 G CA 0.117 45.146 45.100 -0.119 0.000 0.951 235 G HN 0.670 nan 8.290 nan 0.000 0.564 236 W N 3.443 124.680 121.300 -0.105 0.000 1.518 236 W HA 0.515 5.206 4.660 0.051 0.000 0.426 236 W C 0.654 177.141 176.519 -0.053 0.000 0.675 236 W CA 0.730 58.032 57.345 -0.073 0.000 1.936 236 W CB -0.962 28.471 29.460 -0.045 0.000 1.749 236 W HN 1.364 nan 8.180 nan 0.000 0.247 237 G N 1.941 110.641 108.800 -0.167 0.000 2.325 237 G HA2 0.200 4.191 3.960 0.052 0.000 0.295 237 G HA3 0.200 4.191 3.960 0.052 0.000 0.295 237 G C -1.886 172.975 174.900 -0.065 0.000 1.274 237 G CA -0.843 44.201 45.100 -0.093 0.000 0.857 237 G HN 0.125 nan 8.290 nan 0.000 0.499 238 Q N -0.562 119.252 119.800 0.023 0.000 2.372 238 Q HA 0.586 4.957 4.340 0.052 0.000 0.273 238 Q C -0.649 175.485 176.000 0.224 0.000 1.078 238 Q CA -0.844 55.012 55.803 0.089 0.000 0.806 238 Q CB 3.294 32.048 28.738 0.027 0.000 1.332 238 Q HN 0.532 nan 8.270 nan 0.000 0.435 239 R N 2.487 123.114 120.500 0.211 0.000 2.346 239 R HA 0.646 5.017 4.340 0.052 0.000 0.311 239 R C -1.337 175.100 176.300 0.228 0.000 0.983 239 R CA -0.170 56.030 56.100 0.167 0.000 0.880 239 R CB 0.641 30.954 30.300 0.022 0.000 1.100 239 R HN 0.599 nan 8.270 nan 0.000 0.453 240 F N -0.896 119.063 119.950 0.015 0.000 2.711 240 F HA 0.538 5.095 4.527 0.050 0.000 0.313 240 F C -1.512 174.319 175.800 0.051 0.000 1.141 240 F CA -0.943 57.075 58.000 0.030 0.000 0.941 240 F CB 1.849 40.876 39.000 0.044 0.000 1.349 240 F HN 0.198 nan 8.300 nan 0.000 0.464 241 T N 1.549 116.195 114.554 0.153 0.000 2.807 241 T HA 0.349 4.730 4.350 0.052 0.000 0.279 241 T C -1.838 173.034 174.700 0.287 0.000 0.993 241 T CA -0.413 61.733 62.100 0.076 0.000 0.970 241 T CB 1.057 69.958 68.868 0.055 0.000 0.950 241 T HN 0.675 nan 8.240 nan 0.000 0.441 242 Y N 2.336 122.707 120.300 0.118 0.000 2.361 242 Y HA 0.598 5.180 4.550 0.053 0.000 0.332 242 Y C 0.011 175.994 175.900 0.138 0.000 1.101 242 Y CA -0.815 57.417 58.100 0.220 0.000 1.137 242 Y CB 1.034 39.629 38.460 0.226 0.000 1.207 242 Y HN 0.653 nan 8.280 nan 0.000 0.463 243 E N 4.695 124.590 120.200 -0.510 0.000 2.272 243 E HA 0.357 4.738 4.350 0.052 0.000 0.269 243 E C -1.827 174.433 176.600 -0.566 0.000 0.877 243 E CA -0.728 55.429 56.400 -0.404 0.000 0.755 243 E CB 1.421 31.015 29.700 -0.177 0.000 1.192 243 E HN 0.843 nan 8.360 nan 0.000 0.422 244 D N 1.588 121.819 120.400 -0.282 0.000 2.895 244 D HA -0.037 4.634 4.640 0.052 0.000 0.320 244 D C 0.773 177.070 176.300 -0.005 0.000 1.249 244 D CA -0.498 53.450 54.000 -0.086 0.000 0.997 244 D CB 0.116 40.950 40.800 0.056 0.000 1.430 244 D HN 0.448 nan 8.370 nan 0.000 0.558 245 Q N -0.740 119.085 119.800 0.041 0.000 2.248 245 Q HA -0.189 4.182 4.340 0.052 0.000 0.208 245 Q C 0.122 176.141 176.000 0.032 0.000 0.984 245 Q CA 2.019 57.841 55.803 0.032 0.000 0.875 245 Q CB -0.109 28.657 28.738 0.046 0.000 0.910 245 Q HN 0.407 nan 8.270 nan 0.000 0.433 246 D N -1.054 119.378 120.400 0.053 0.000 2.350 246 D HA 0.172 4.843 4.640 0.052 0.000 0.213 246 D C 0.903 177.229 176.300 0.044 0.000 1.031 246 D CA 0.996 55.027 54.000 0.052 0.000 0.861 246 D CB 0.935 41.778 40.800 0.072 0.000 0.926 246 D HN 0.451 nan 8.370 nan 0.000 0.520 247 G N 0.374 109.194 108.800 0.034 0.000 2.295 247 G HA2 -0.105 3.886 3.960 0.052 0.000 0.195 247 G HA3 -0.105 3.886 3.960 0.052 0.000 0.195 247 G C -1.010 173.910 174.900 0.033 0.000 1.269 247 G CA -0.983 44.131 45.100 0.022 0.000 1.170 247 G HN 0.116 nan 8.290 nan 0.000 0.511 248 R N -0.546 119.980 120.500 0.045 0.000 2.686 248 R HA 0.662 5.033 4.340 0.052 0.000 0.286 248 R C -0.781 175.573 176.300 0.090 0.000 0.969 248 R CA -0.808 55.328 56.100 0.060 0.000 0.898 248 R CB 1.894 32.207 30.300 0.022 0.000 1.183 248 R HN 0.449 nan 8.270 nan 0.000 0.456 249 I N 1.596 122.252 120.570 0.143 0.000 2.354 249 I HA 0.230 4.431 4.170 0.052 0.000 0.286 249 I C -0.144 175.974 176.117 0.002 0.000 1.007 249 I CA -0.387 60.956 61.300 0.071 0.000 1.167 249 I CB 1.920 39.962 38.000 0.071 0.000 1.320 249 I HN 0.398 nan 8.210 nan 0.000 0.458 250 S N 4.363 120.042 115.700 -0.035 0.000 2.554 250 S HA 0.181 4.682 4.470 0.052 0.000 0.278 250 S C -0.028 174.501 174.600 -0.119 0.000 1.242 250 S CA -0.339 57.823 58.200 -0.063 0.000 1.051 250 S CB 0.708 63.884 63.200 -0.040 0.000 0.986 250 S HN 0.712 nan 8.310 nan 0.000 0.502 251 D N 1.009 121.321 120.400 -0.147 0.000 2.708 251 D HA -0.151 4.520 4.640 0.052 0.000 0.236 251 D C -0.341 175.828 176.300 -0.218 0.000 1.146 251 D CA 0.567 54.471 54.000 -0.160 0.000 0.662 251 D CB -1.542 39.197 40.800 -0.103 0.000 1.059 251 D HN 0.416 nan 8.370 nan 0.000 0.428 252 L N 0.083 121.061 121.223 -0.408 0.000 2.483 252 L HA 0.092 4.463 4.340 0.052 0.000 0.275 252 L C 1.227 177.884 176.870 -0.355 0.000 1.220 252 L CA 0.826 55.372 54.840 -0.490 0.000 0.833 252 L CB 0.387 41.903 42.059 -0.905 0.000 1.102 252 L HN -0.019 nan 8.230 nan 0.000 0.490 253 E N 1.222 121.348 120.200 -0.123 0.000 2.248 253 E HA 0.588 4.969 4.350 0.052 0.000 0.267 253 E C -1.405 175.256 176.600 0.100 0.000 0.877 253 E CA -0.616 55.815 56.400 0.052 0.000 0.759 253 E CB 3.131 32.875 29.700 0.072 0.000 1.182 253 E HN 0.242 nan 8.360 nan 0.000 0.418 254 V N 3.617 123.625 119.914 0.157 0.000 2.686 254 V HA 0.389 4.540 4.120 0.052 0.000 0.306 254 V C -2.400 173.691 176.094 -0.004 0.000 1.065 254 V CA -2.310 60.029 62.300 0.065 0.000 0.894 254 V CB 2.357 34.256 31.823 0.127 0.000 1.004 254 V HN 0.552 nan 8.190 nan 0.000 0.424 255 P HA 0.218 nan 4.420 nan 0.000 0.237 255 P C -0.699 176.631 177.300 0.051 0.000 1.723 255 P CA 0.198 63.279 63.100 -0.032 0.000 0.882 255 P CB -0.377 31.194 31.700 -0.216 0.000 1.810 256 L N -0.227 120.993 121.223 -0.005 0.000 2.386 256 L HA 0.484 4.855 4.340 0.052 0.000 0.271 256 L C -0.049 176.737 176.870 -0.140 0.000 0.993 256 L CA -1.213 53.617 54.840 -0.016 0.000 0.819 256 L CB 2.773 44.810 42.059 -0.038 0.000 1.294 256 L HN -0.267 nan 8.230 nan 0.000 0.414 257 V N 1.172 120.971 119.914 -0.192 0.000 2.630 257 V HA 0.944 5.095 4.120 0.052 0.000 0.305 257 V C 0.279 176.184 176.094 -0.316 0.000 1.046 257 V CA -0.386 61.733 62.300 -0.302 0.000 0.934 257 V CB 1.525 33.066 31.823 -0.471 0.000 1.003 257 V HN 0.967 nan 8.190 nan 0.000 0.451 258 G N 2.781 111.361 108.800 -0.367 0.000 3.101 258 G HA2 -0.043 3.948 3.960 0.052 0.000 0.672 258 G HA3 -0.043 3.948 3.960 0.052 0.000 0.672 258 G C -0.001 174.543 174.900 -0.592 0.000 1.331 258 G CA -0.079 44.689 45.100 -0.553 0.000 0.925 258 G HN 0.801 nan 8.290 nan 0.000 0.596 259 D N 1.104 121.320 120.400 -0.306 0.000 2.123 259 D HA -0.271 4.400 4.640 0.052 0.000 0.196 259 D C 2.020 178.206 176.300 -0.190 0.000 0.992 259 D CA 2.130 56.025 54.000 -0.175 0.000 0.833 259 D CB -0.378 40.411 40.800 -0.019 0.000 0.954 259 D HN 0.841 nan 8.370 nan 0.000 0.455 260 Y N 0.682 120.945 120.300 -0.061 0.000 2.315 260 Y HA -0.109 4.471 4.550 0.051 0.000 0.288 260 Y C 2.379 178.205 175.900 -0.123 0.000 1.154 260 Y CA 0.832 58.883 58.100 -0.081 0.000 1.229 260 Y CB -0.751 37.678 38.460 -0.053 0.000 0.980 260 Y HN -0.138 nan 8.280 nan 0.000 0.540 261 Q N 1.089 120.566 119.800 -0.539 0.000 2.297 261 Q HA -0.150 4.221 4.340 0.052 0.000 0.204 261 Q C 2.007 177.801 176.000 -0.345 0.000 0.962 261 Q CA 1.316 56.894 55.803 -0.375 0.000 0.879 261 Q CB -0.267 28.216 28.738 -0.426 0.000 0.947 261 Q HN 0.762 nan 8.270 nan 0.000 0.462 262 Q N 0.315 119.899 119.800 -0.359 0.000 2.061 262 Q HA -0.155 4.216 4.340 0.052 0.000 0.204 262 Q C 2.215 178.034 176.000 -0.302 0.000 0.984 262 Q CA 1.143 56.718 55.803 -0.381 0.000 0.846 262 Q CB -0.233 28.366 28.738 -0.231 0.000 0.902 262 Q HN 0.176 nan 8.270 nan 0.000 0.421 263 R N 1.339 121.626 120.500 -0.356 0.000 2.073 263 R HA -0.154 4.217 4.340 0.052 0.000 0.234 263 R C 1.406 177.469 176.300 -0.395 0.000 1.134 263 R CA 2.005 57.674 56.100 -0.719 0.000 0.952 263 R CB -0.412 29.435 30.300 -0.756 0.000 0.850 263 R HN 0.401 nan 8.270 nan 0.000 0.433 264 N N -0.345 118.216 118.700 -0.231 0.000 2.120 264 N HA -0.142 4.629 4.740 0.052 0.000 0.188 264 N C 1.844 177.283 175.510 -0.118 0.000 1.024 264 N CA 1.470 54.437 53.050 -0.139 0.000 0.852 264 N CB -0.068 38.355 38.487 -0.107 0.000 1.003 264 N HN 0.151 nan 8.380 nan 0.000 0.424 265 M N 0.656 120.163 119.600 -0.155 0.000 2.200 265 M HA 0.053 4.564 4.480 0.052 0.000 0.265 265 M C 2.326 178.637 176.300 0.017 0.000 1.066 265 M CA 0.821 56.057 55.300 -0.106 0.000 1.127 265 M CB -1.220 31.245 32.600 -0.226 0.000 1.379 265 M HN 0.157 nan 8.290 nan 0.000 0.420 266 A N 0.525 123.407 122.820 0.103 0.000 1.902 266 A HA -0.125 4.226 4.320 0.052 0.000 0.217 266 A C 2.273 180.043 177.584 0.309 0.000 1.181 266 A CA 1.336 53.639 52.037 0.444 0.000 0.623 266 A CB -0.850 18.589 19.000 0.732 0.000 0.818 266 A HN 0.439 nan 8.150 nan 0.000 0.443 267 I N -0.233 120.470 120.570 0.222 0.000 2.208 267 I HA -0.316 3.885 4.170 0.052 0.000 0.245 267 I C 3.000 179.092 176.117 -0.042 0.000 1.097 267 I CA 1.100 62.467 61.300 0.111 0.000 1.363 267 I CB -0.388 37.682 38.000 0.118 0.000 1.051 267 I HN 0.380 nan 8.210 nan 0.000 0.413 268 A N 1.168 123.965 122.820 -0.037 0.000 1.883 268 A HA -0.199 4.152 4.320 0.052 0.000 0.217 268 A C 2.281 179.807 177.584 -0.096 0.000 1.186 268 A CA 1.648 53.649 52.037 -0.061 0.000 0.624 268 A CB -0.867 18.099 19.000 -0.056 0.000 0.822 268 A HN 0.383 nan 8.150 nan 0.000 0.444 269 I N -0.904 119.580 120.570 -0.144 0.000 2.127 269 I HA -0.305 3.896 4.170 0.052 0.000 0.241 269 I C 2.786 178.733 176.117 -0.283 0.000 1.075 269 I CA 1.911 63.033 61.300 -0.298 0.000 1.334 269 I CB -0.404 37.200 38.000 -0.660 0.000 1.040 269 I HN 0.408 nan 8.210 nan 0.000 0.405 270 Q N 0.907 120.535 119.800 -0.287 0.000 2.096 270 Q HA -0.185 4.186 4.340 0.052 0.000 0.204 270 Q C 2.097 178.004 176.000 -0.155 0.000 0.982 270 Q CA 2.601 58.233 55.803 -0.284 0.000 0.850 270 Q CB -0.515 27.699 28.738 -0.874 0.000 0.901 270 Q HN 0.437 nan 8.270 nan 0.000 0.422 271 T N 0.343 114.822 114.554 -0.125 0.000 2.708 271 T HA -0.146 4.235 4.350 0.052 0.000 0.266 271 T C 1.752 176.474 174.700 0.038 0.000 1.037 271 T CA 1.569 63.658 62.100 -0.018 0.000 1.146 271 T CB -0.745 68.119 68.868 -0.006 0.000 0.865 271 T HN 0.482 nan 8.240 nan 0.000 0.435 272 A N 1.829 124.652 122.820 0.004 0.000 1.908 272 A HA -0.172 4.179 4.320 0.052 0.000 0.218 272 A C 2.274 179.924 177.584 0.109 0.000 1.181 272 A CA 1.744 53.812 52.037 0.052 0.000 0.627 272 A CB -0.493 18.510 19.000 0.005 0.000 0.818 272 A HN 0.473 nan 8.150 nan 0.000 0.445 273 K N -0.544 119.881 120.400 0.041 0.000 2.057 273 K HA -0.078 4.273 4.320 0.052 0.000 0.207 273 K C 1.917 178.565 176.600 0.080 0.000 1.049 273 K CA 1.423 57.744 56.287 0.056 0.000 0.931 273 K CB -0.429 32.086 32.500 0.024 0.000 0.714 273 K HN 0.310 nan 8.250 nan 0.000 0.440 274 V N 0.786 120.745 119.914 0.074 0.000 2.287 274 V HA -0.290 3.861 4.120 0.052 0.000 0.248 274 V C 2.075 178.224 176.094 0.091 0.000 1.053 274 V CA 1.836 64.184 62.300 0.079 0.000 1.027 274 V CB -0.591 31.280 31.823 0.081 0.000 0.646 274 V HN 0.279 nan 8.190 nan 0.000 0.447 275 Y N 1.365 121.683 120.300 0.030 0.000 2.081 275 Y HA -0.317 4.254 4.550 0.035 0.000 0.280 275 Y C 2.399 178.331 175.900 0.054 0.000 1.163 275 Y CA 1.968 60.084 58.100 0.027 0.000 1.135 275 Y CB -0.648 37.815 38.460 0.005 0.000 0.970 275 Y HN 0.157 nan 8.280 nan 0.000 0.498 276 A N 0.307 123.234 122.820 0.179 0.000 1.883 276 A HA -0.251 4.100 4.320 0.052 0.000 0.217 276 A C 2.331 179.949 177.584 0.056 0.000 1.186 276 A CA 2.073 54.220 52.037 0.184 0.000 0.624 276 A CB -0.867 18.291 19.000 0.262 0.000 0.822 276 A HN 0.553 nan 8.150 nan 0.000 0.444 277 K N -0.864 119.555 120.400 0.032 0.000 2.032 277 K HA -0.200 4.151 4.320 0.052 0.000 0.209 277 K C 2.121 178.701 176.600 -0.032 0.000 1.048 277 K CA 1.594 57.886 56.287 0.008 0.000 0.927 277 K CB -0.193 32.320 32.500 0.022 0.000 0.712 277 K HN 0.436 nan 8.250 nan 0.000 0.441 278 Q N -0.291 119.465 119.800 -0.074 0.000 2.291 278 Q HA -0.098 4.273 4.340 0.052 0.000 0.206 278 Q C 1.597 177.505 176.000 -0.154 0.000 0.976 278 Q CA 1.786 57.528 55.803 -0.102 0.000 0.875 278 Q CB 0.073 28.746 28.738 -0.107 0.000 0.927 278 Q HN 0.554 nan 8.270 nan 0.000 0.450 279 T N -3.056 111.365 114.554 -0.222 0.000 3.085 279 T HA 0.130 4.511 4.350 0.052 0.000 0.264 279 T C 0.030 174.712 174.700 -0.030 0.000 1.019 279 T CA -0.299 61.681 62.100 -0.200 0.000 0.910 279 T CB 0.425 69.037 68.868 -0.426 0.000 1.059 279 T HN -0.026 nan 8.240 nan 0.000 0.542 280 E N 0.893 121.096 120.200 0.004 0.000 2.228 280 E HA -0.165 4.216 4.350 0.052 0.000 0.213 280 E C -0.783 175.903 176.600 0.142 0.000 1.282 280 E CA 0.543 56.973 56.400 0.050 0.000 0.707 280 E CB -1.582 28.134 29.700 0.027 0.000 1.150 280 E HN 0.821 nan 8.360 nan 0.000 0.362 281 W N 1.737 123.004 121.300 -0.054 0.000 2.529 281 W HA 0.368 5.073 4.660 0.074 0.000 0.321 281 W C -2.472 174.045 176.519 -0.003 0.000 1.047 281 W CA -2.134 55.199 57.345 -0.019 0.000 1.216 281 W CB 1.425 30.888 29.460 0.005 0.000 1.357 281 W HN -0.112 nan 8.180 nan 0.000 0.489 282 P HA 0.184 nan 4.420 nan 0.000 0.271 282 P C -1.280 175.772 177.300 -0.413 0.000 1.216 282 P CA -0.103 62.703 63.100 -0.491 0.000 0.771 282 P CB 1.386 32.772 31.700 -0.524 0.000 0.864 283 L N 3.234 124.369 121.223 -0.145 0.000 2.476 283 L HA 0.492 4.863 4.340 0.052 0.000 0.269 283 L C -0.251 176.598 176.870 -0.036 0.000 0.965 283 L CA -0.022 54.800 54.840 -0.031 0.000 0.845 283 L CB 1.871 43.977 42.059 0.079 0.000 1.259 283 L HN 0.542 nan 8.230 nan 0.000 0.403 284 T N 1.491 116.024 114.554 -0.035 0.000 2.952 284 T HA 0.621 5.002 4.350 0.052 0.000 0.286 284 T C -2.211 172.474 174.700 -0.025 0.000 1.024 284 T CA -1.910 60.169 62.100 -0.035 0.000 1.029 284 T CB 1.612 70.454 68.868 -0.044 0.000 1.094 284 T HN 0.410 nan 8.240 nan 0.000 0.515 285 P HA -0.101 nan 4.420 nan 0.000 0.216 285 P C 1.620 178.900 177.300 -0.033 0.000 1.150 285 P CA 0.881 63.964 63.100 -0.029 0.000 0.837 285 P CB 0.111 31.798 31.700 -0.022 0.000 0.786 286 Q N 0.176 119.960 119.800 -0.027 0.000 2.119 286 Q HA -0.131 4.240 4.340 0.052 0.000 0.201 286 Q C 1.769 177.761 176.000 -0.014 0.000 0.972 286 Q CA 1.790 57.580 55.803 -0.023 0.000 0.847 286 Q CB -1.183 27.543 28.738 -0.019 0.000 0.903 286 Q HN 0.312 nan 8.270 nan 0.000 0.433 287 N N -0.670 118.026 118.700 -0.007 0.000 2.069 287 N HA -0.151 4.620 4.740 0.052 0.000 0.191 287 N C 1.670 177.186 175.510 0.010 0.000 1.031 287 N CA 1.492 54.550 53.050 0.013 0.000 0.852 287 N CB -0.176 38.329 38.487 0.029 0.000 1.018 287 N HN 0.244 nan 8.380 nan 0.000 0.423 288 I N 0.830 121.393 120.570 -0.012 0.000 2.179 288 I HA -0.248 3.953 4.170 0.052 0.000 0.242 288 I C 2.635 178.730 176.117 -0.036 0.000 1.088 288 I CA 0.900 62.182 61.300 -0.031 0.000 1.357 288 I CB -0.189 37.769 38.000 -0.071 0.000 1.051 288 I HN 0.127 nan 8.210 nan 0.000 0.409 289 R N 0.721 121.193 120.500 -0.046 0.000 2.080 289 R HA -0.273 4.098 4.340 0.052 0.000 0.236 289 R C 2.405 178.686 176.300 -0.033 0.000 1.137 289 R CA 2.117 58.186 56.100 -0.053 0.000 0.943 289 R CB -0.338 29.930 30.300 -0.054 0.000 0.846 289 R HN 0.383 nan 8.270 nan 0.000 0.431 290 Q N -0.753 119.037 119.800 -0.017 0.000 2.061 290 Q HA -0.139 4.232 4.340 0.052 0.000 0.204 290 Q C 1.922 177.914 176.000 -0.013 0.000 0.984 290 Q CA 1.924 57.723 55.803 -0.008 0.000 0.846 290 Q CB -0.330 28.413 28.738 0.010 0.000 0.902 290 Q HN 0.543 nan 8.270 nan 0.000 0.421 291 G N 0.954 109.758 108.800 0.007 0.000 2.418 291 G HA2 -0.240 3.751 3.960 0.052 0.000 0.217 291 G HA3 -0.240 3.751 3.960 0.052 0.000 0.217 291 G C 1.390 176.263 174.900 -0.044 0.000 1.158 291 G CA 0.852 45.967 45.100 0.025 0.000 0.771 291 G HN 0.323 nan 8.290 nan 0.000 0.545 292 L N 0.745 121.949 121.223 -0.031 0.000 2.093 292 L HA -0.023 4.348 4.340 0.052 0.000 0.208 292 L C 3.391 180.198 176.870 -0.104 0.000 1.085 292 L CA 0.880 55.698 54.840 -0.036 0.000 0.755 292 L CB -0.395 41.688 42.059 0.041 0.000 0.904 292 L HN 0.290 nan 8.230 nan 0.000 0.435 293 A N 0.053 122.817 122.820 -0.093 0.000 1.986 293 A HA -0.184 4.167 4.320 0.052 0.000 0.220 293 A C 2.328 179.789 177.584 -0.204 0.000 1.171 293 A CA 1.915 53.886 52.037 -0.110 0.000 0.640 293 A CB -0.546 18.426 19.000 -0.047 0.000 0.811 293 A HN 0.428 nan 8.150 nan 0.000 0.451 294 A N -1.118 121.547 122.820 -0.259 0.000 2.238 294 A HA 0.316 4.667 4.320 0.052 0.000 0.210 294 A C 1.397 178.580 177.584 -0.670 0.000 1.179 294 A CA 0.592 52.423 52.037 -0.342 0.000 0.827 294 A CB -0.215 18.564 19.000 -0.368 0.000 0.856 294 A HN 0.268 nan 8.150 nan 0.000 0.488 295 S N 2.173 117.529 115.700 -0.573 0.000 3.593 295 S HA 0.058 4.559 4.470 0.052 0.000 0.224 295 S C -0.076 174.454 174.600 -0.116 0.000 1.333 295 S CA -0.296 57.713 58.200 -0.319 0.000 1.164 295 S CB -0.949 62.191 63.200 -0.099 0.000 1.281 295 S HN 0.558 nan 8.310 nan 0.000 0.457 296 H N 0.747 119.817 119.070 0.001 0.000 2.848 296 H HA 0.002 4.589 4.556 0.051 0.000 0.341 296 H C -0.325 175.215 175.328 0.353 0.000 1.060 296 H CA 0.352 56.487 56.048 0.146 0.000 1.444 296 H CB 0.542 30.355 29.762 0.085 0.000 1.446 296 H HN 0.580 nan 8.280 nan 0.000 0.583 297 W N 6.235 127.645 121.300 0.182 0.000 2.466 297 W HA 0.178 4.868 4.660 0.050 0.000 0.303 297 W C -2.674 173.929 176.519 0.140 0.000 0.999 297 W CA -2.104 55.336 57.345 0.158 0.000 1.437 297 W CB 1.683 31.222 29.460 0.132 0.000 1.274 297 W HN 0.441 nan 8.180 nan 0.000 0.417 298 P HA 0.048 nan 4.420 nan 0.000 0.268 298 P C 0.391 177.548 177.300 -0.238 0.000 1.205 298 P CA 1.271 64.285 63.100 -0.142 0.000 0.771 298 P CB 1.536 33.146 31.700 -0.149 0.000 0.858 299 A N 1.787 124.536 122.820 -0.117 0.000 3.201 299 A HA -0.232 4.119 4.320 0.052 0.000 0.260 299 A C 0.255 177.815 177.584 -0.041 0.000 1.222 299 A CA 0.977 52.949 52.037 -0.108 0.000 1.124 299 A CB -2.306 16.591 19.000 -0.171 0.000 1.155 299 A HN 0.580 nan 8.150 nan 0.000 0.924 300 R N -1.163 119.352 120.500 0.024 0.000 2.310 300 R HA 0.576 4.947 4.340 0.052 0.000 0.316 300 R C 0.269 176.707 176.300 0.230 0.000 1.004 300 R CA -0.198 55.992 56.100 0.150 0.000 0.900 300 R CB 0.879 31.335 30.300 0.262 0.000 1.152 300 R HN 1.235 nan 8.270 nan 0.000 0.513 301 L N 1.429 122.790 121.223 0.230 0.000 3.879 301 L HA -0.250 4.121 4.340 0.052 0.000 0.481 301 L C -0.713 176.440 176.870 0.471 0.000 1.232 301 L CA 1.197 56.230 54.840 0.323 0.000 0.736 301 L CB -0.767 41.461 42.059 0.281 0.000 1.511 301 L HN 0.786 nan 8.230 nan 0.000 0.830 302 E N 1.630 121.999 120.200 0.281 0.000 2.145 302 E HA 0.259 4.640 4.350 0.052 0.000 0.270 302 E C -0.218 176.295 176.600 -0.144 0.000 0.906 302 E CA -0.935 55.550 56.400 0.142 0.000 0.761 302 E CB 0.964 30.701 29.700 0.062 0.000 1.116 302 E HN 0.386 nan 8.360 nan 0.000 0.408 303 K N 5.678 125.703 120.400 -0.625 0.000 2.349 303 K HA 0.133 4.484 4.320 0.052 0.000 0.289 303 K C 0.879 177.237 176.600 -0.403 0.000 1.064 303 K CA -0.037 55.785 56.287 -0.775 0.000 0.947 303 K CB 0.289 31.919 32.500 -1.449 0.000 1.007 303 K HN 0.636 nan 8.250 nan 0.000 0.478 304 I N -0.070 120.348 120.570 -0.254 0.000 4.057 304 I HA 0.229 4.430 4.170 0.052 0.000 0.334 304 I C 0.127 176.165 176.117 -0.131 0.000 1.308 304 I CA -0.518 60.683 61.300 -0.166 0.000 1.125 304 I CB 0.903 38.827 38.000 -0.126 0.000 1.034 304 I HN 0.291 nan 8.210 nan 0.000 0.401 305 S N 0.058 115.676 115.700 -0.137 0.000 2.533 305 S HA 0.303 4.804 4.470 0.052 0.000 0.271 305 S C -0.426 174.122 174.600 -0.087 0.000 1.143 305 S CA -0.461 57.685 58.200 -0.090 0.000 0.891 305 S CB 2.046 65.213 63.200 -0.055 0.000 1.105 305 S HN 0.242 nan 8.310 nan 0.000 0.468 306 D N 1.665 122.029 120.400 -0.059 0.000 2.269 306 D HA 0.240 4.911 4.640 0.052 0.000 0.220 306 D C -0.023 176.272 176.300 -0.008 0.000 0.962 306 D CA 1.060 55.038 54.000 -0.036 0.000 0.884 306 D CB 0.532 41.315 40.800 -0.029 0.000 1.023 306 D HN 0.530 nan 8.370 nan 0.000 0.484 307 T N 2.615 117.164 114.554 -0.008 0.000 3.038 307 T HA 0.378 4.759 4.350 0.052 0.000 0.344 307 T C -2.398 172.303 174.700 0.001 0.000 1.054 307 T CA -1.135 60.967 62.100 0.003 0.000 1.092 307 T CB 1.842 70.714 68.868 0.006 0.000 1.031 307 T HN 0.043 nan 8.240 nan 0.000 0.482 308 P HA 0.291 nan 4.420 nan 0.000 0.272 308 P C -0.537 176.763 177.300 -0.001 0.000 1.230 308 P CA -0.722 62.382 63.100 0.006 0.000 0.788 308 P CB 1.197 32.902 31.700 0.009 0.000 0.949 309 L N 2.363 123.590 121.223 0.007 0.000 2.283 309 L HA 0.372 4.743 4.340 0.052 0.000 0.287 309 L C -0.363 176.498 176.870 -0.015 0.000 1.073 309 L CA -0.383 54.462 54.840 0.008 0.000 0.822 309 L CB -0.231 41.871 42.059 0.072 0.000 1.186 309 L HN 0.264 nan 8.230 nan 0.000 0.436 310 I N 5.116 125.658 120.570 -0.046 0.000 2.465 310 I HA 0.437 4.638 4.170 0.052 0.000 0.291 310 I C -0.801 175.259 176.117 -0.095 0.000 1.014 310 I CA -0.727 60.539 61.300 -0.055 0.000 1.093 310 I CB 2.177 40.151 38.000 -0.043 0.000 1.267 310 I HN 0.189 nan 8.210 nan 0.000 0.431 311 V N 6.546 126.422 119.914 -0.062 0.000 2.656 311 V HA 0.551 4.702 4.120 0.052 0.000 0.307 311 V C -0.283 175.793 176.094 -0.029 0.000 1.051 311 V CA -0.646 61.626 62.300 -0.047 0.000 0.893 311 V CB 2.231 34.122 31.823 0.113 0.000 0.999 311 V HN 0.594 nan 8.190 nan 0.000 0.426 312 I N 0.596 121.147 120.570 -0.032 0.000 2.569 312 I HA 0.950 5.151 4.170 0.052 0.000 0.296 312 I C -1.118 175.007 176.117 0.014 0.000 1.028 312 I CA -0.395 60.875 61.300 -0.049 0.000 1.082 312 I CB 2.148 40.074 38.000 -0.123 0.000 1.264 312 I HN 0.647 nan 8.210 nan 0.000 0.429 313 D N 2.793 123.199 120.400 0.010 0.000 2.753 313 D HA 0.556 5.227 4.640 0.052 0.000 0.224 313 D C -0.037 176.287 176.300 0.039 0.000 1.213 313 D CA -0.568 53.466 54.000 0.057 0.000 0.833 313 D CB 2.377 43.238 40.800 0.102 0.000 1.607 313 D HN 0.821 nan 8.370 nan 0.000 0.463 314 G N 1.015 109.855 108.800 0.068 0.000 3.605 314 G HA2 0.494 4.485 3.960 0.052 0.000 0.277 314 G HA3 0.494 4.485 3.960 0.052 0.000 0.277 314 G C 0.273 175.281 174.900 0.180 0.000 1.093 314 G CA 0.082 45.236 45.100 0.090 0.000 0.821 314 G HN 0.621 nan 8.290 nan 0.000 0.532 315 A N 1.565 124.452 122.820 0.113 0.000 2.488 315 A HA 0.468 4.819 4.320 0.052 0.000 0.249 315 A C 0.862 178.480 177.584 0.057 0.000 1.083 315 A CA 0.036 52.090 52.037 0.029 0.000 0.768 315 A CB -0.035 18.965 19.000 -0.000 0.000 1.017 315 A HN 0.705 nan 8.150 nan 0.000 0.496 316 H N 0.083 119.154 119.070 0.002 0.000 3.007 316 H HA 0.380 4.967 4.556 0.052 0.000 0.251 316 H C -0.168 175.160 175.328 0.001 0.000 1.188 316 H CA 0.378 56.430 56.048 0.006 0.000 1.017 316 H CB -0.806 28.960 29.762 0.007 0.000 1.805 316 H HN 0.803 nan 8.280 nan 0.000 0.659 317 N N 1.680 120.263 118.700 -0.195 0.000 2.494 317 N HA 0.284 5.055 4.740 0.052 0.000 0.270 317 N C -2.337 173.118 175.510 -0.091 0.000 1.285 317 N CA -1.443 51.533 53.050 -0.124 0.000 0.812 317 N CB 1.954 40.330 38.487 -0.185 0.000 1.557 317 N HN -0.229 nan 8.380 nan 0.000 0.487 318 P HA -0.231 nan 4.420 nan 0.000 0.214 318 P C 0.572 177.844 177.300 -0.046 0.000 1.169 318 P CA 1.936 65.016 63.100 -0.033 0.000 0.908 318 P CB 0.059 31.746 31.700 -0.022 0.000 0.791 319 D N -0.555 119.805 120.400 -0.067 0.000 2.144 319 D HA -0.094 4.577 4.640 0.052 0.000 0.200 319 D C 2.327 178.566 176.300 -0.102 0.000 0.978 319 D CA 1.610 55.566 54.000 -0.072 0.000 0.833 319 D CB -0.990 39.763 40.800 -0.078 0.000 0.961 319 D HN 0.097 nan 8.370 nan 0.000 0.470 320 G N 0.585 109.289 108.800 -0.160 0.000 2.442 320 G HA2 -0.205 3.786 3.960 0.052 0.000 0.219 320 G HA3 -0.205 3.786 3.960 0.052 0.000 0.219 320 G C 1.576 176.424 174.900 -0.086 0.000 1.141 320 G CA 0.579 45.563 45.100 -0.194 0.000 0.763 320 G HN 0.286 nan 8.290 nan 0.000 0.554 321 I N 1.306 121.849 120.570 -0.045 0.000 2.353 321 I HA -0.072 4.129 4.170 0.052 0.000 0.248 321 I C 2.247 178.392 176.117 0.047 0.000 1.119 321 I CA 0.711 62.024 61.300 0.021 0.000 1.417 321 I CB -0.927 37.092 38.000 0.031 0.000 1.078 321 I HN 0.113 nan 8.210 nan 0.000 0.421 322 N N 1.481 120.193 118.700 0.020 0.000 2.104 322 N HA -0.144 4.627 4.740 0.052 0.000 0.190 322 N C 1.957 177.496 175.510 0.049 0.000 1.024 322 N CA 1.706 54.773 53.050 0.028 0.000 0.853 322 N CB -0.641 37.850 38.487 0.007 0.000 1.008 322 N HN 0.406 nan 8.380 nan 0.000 0.424 323 G N 0.939 109.764 108.800 0.042 0.000 2.422 323 G HA2 -0.149 3.842 3.960 0.052 0.000 0.218 323 G HA3 -0.149 3.842 3.960 0.052 0.000 0.218 323 G C 1.618 176.601 174.900 0.138 0.000 1.140 323 G CA 0.343 45.498 45.100 0.092 0.000 0.775 323 G HN 0.240 nan 8.290 nan 0.000 0.545 324 L N 0.756 122.052 121.223 0.122 0.000 2.023 324 L HA 0.166 4.537 4.340 0.052 0.000 0.205 324 L C 2.666 179.652 176.870 0.194 0.000 1.073 324 L CA 1.266 56.198 54.840 0.153 0.000 0.745 324 L CB -0.502 41.636 42.059 0.132 0.000 0.900 324 L HN 0.226 nan 8.230 nan 0.000 0.435 325 I N -0.179 120.519 120.570 0.214 0.000 2.151 325 I HA -0.384 3.817 4.170 0.052 0.000 0.243 325 I C 2.476 178.719 176.117 0.209 0.000 1.080 325 I CA 2.080 63.555 61.300 0.290 0.000 1.339 325 I CB -0.877 37.218 38.000 0.157 0.000 1.039 325 I HN 0.542 nan 8.210 nan 0.000 0.409 326 T N -0.972 113.656 114.554 0.124 0.000 2.867 326 T HA -0.065 4.316 4.350 0.052 0.000 0.268 326 T C 1.956 176.706 174.700 0.084 0.000 1.057 326 T CA 0.934 63.085 62.100 0.086 0.000 1.136 326 T CB -0.425 68.477 68.868 0.056 0.000 0.874 326 T HN 0.353 nan 8.240 nan 0.000 0.466 327 A N 1.837 124.712 122.820 0.091 0.000 1.877 327 A HA 0.170 4.521 4.320 0.052 0.000 0.216 327 A C 2.469 180.089 177.584 0.059 0.000 1.186 327 A CA 1.391 53.452 52.037 0.039 0.000 0.620 327 A CB -0.962 18.059 19.000 0.034 0.000 0.822 327 A HN 0.530 nan 8.150 nan 0.000 0.443 328 L N -0.145 121.189 121.223 0.185 0.000 2.046 328 L HA -0.226 4.145 4.340 0.052 0.000 0.208 328 L C 2.693 179.773 176.870 0.350 0.000 1.077 328 L CA 1.931 56.965 54.840 0.323 0.000 0.747 328 L CB -0.479 41.796 42.059 0.360 0.000 0.896 328 L HN 0.527 nan 8.230 nan 0.000 0.432 329 K N 0.508 121.085 120.400 0.295 0.000 2.103 329 K HA -0.262 4.089 4.320 0.052 0.000 0.207 329 K C 1.956 178.624 176.600 0.115 0.000 1.048 329 K CA 1.841 58.251 56.287 0.204 0.000 0.930 329 K CB -0.084 32.490 32.500 0.123 0.000 0.716 329 K HN 0.424 nan 8.250 nan 0.000 0.444 330 Q N 0.218 120.051 119.800 0.055 0.000 2.123 330 Q HA -0.030 4.341 4.340 0.052 0.000 0.199 330 Q C 2.203 178.158 176.000 -0.074 0.000 0.966 330 Q CA 1.266 57.061 55.803 -0.013 0.000 0.845 330 Q CB 0.061 28.771 28.738 -0.046 0.000 0.907 330 Q HN 0.318 nan 8.270 nan 0.000 0.439 331 L N -1.255 119.885 121.223 -0.139 0.000 2.209 331 L HA 0.091 4.462 4.340 0.052 0.000 0.207 331 L C 0.053 176.650 176.870 -0.454 0.000 1.094 331 L CA 0.310 54.918 54.840 -0.387 0.000 0.790 331 L CB 0.293 41.964 42.059 -0.646 0.000 0.932 331 L HN 0.030 nan 8.230 nan 0.000 0.447 332 F N -1.178 118.816 119.950 0.074 0.000 2.518 332 F HA 0.206 4.764 4.527 0.051 0.000 0.323 332 F C 1.035 176.889 175.800 0.090 0.000 1.129 332 F CA -0.629 57.428 58.000 0.095 0.000 0.920 332 F CB 1.750 40.817 39.000 0.111 0.000 1.160 332 F HN -0.206 nan 8.300 nan 0.000 0.440 333 S N 0.445 116.295 115.700 0.250 0.000 2.492 333 S HA 0.044 4.545 4.470 0.052 0.000 0.218 333 S C 0.397 175.093 174.600 0.159 0.000 1.016 333 S CA -0.387 57.913 58.200 0.167 0.000 0.916 333 S CB -0.263 63.001 63.200 0.107 0.000 0.791 333 S HN 0.710 nan 8.310 nan 0.000 0.513 334 Q N 1.455 121.367 119.800 0.187 0.000 2.256 334 Q HA 0.588 4.959 4.340 0.052 0.000 0.232 334 Q C -2.981 173.083 176.000 0.108 0.000 0.965 334 Q CA -2.226 53.656 55.803 0.131 0.000 0.908 334 Q CB -0.565 28.250 28.738 0.127 0.000 1.209 334 Q HN -0.001 nan 8.270 nan 0.000 0.489 335 P HA 0.093 nan 4.420 nan 0.000 0.269 335 P C -0.835 176.447 177.300 -0.030 0.000 1.209 335 P CA 0.108 63.233 63.100 0.042 0.000 0.776 335 P CB 0.336 32.054 31.700 0.030 0.000 0.876 336 I N -2.373 118.157 120.570 -0.067 0.000 3.042 336 I HA 0.605 4.806 4.170 0.052 0.000 0.310 336 I C -0.784 175.244 176.117 -0.148 0.000 1.117 336 I CA -0.790 60.385 61.300 -0.208 0.000 1.003 336 I CB 2.449 40.163 38.000 -0.476 0.000 1.228 336 I HN 0.010 nan 8.210 nan 0.000 0.443 337 T N 3.087 117.547 114.554 -0.157 0.000 2.795 337 T HA 0.555 4.936 4.350 0.052 0.000 0.282 337 T C -0.340 174.273 174.700 -0.145 0.000 0.980 337 T CA -0.371 61.669 62.100 -0.100 0.000 1.012 337 T CB 1.513 70.384 68.868 0.005 0.000 0.936 337 T HN 0.398 nan 8.240 nan 0.000 0.457 338 V N 5.022 124.858 119.914 -0.130 0.000 2.459 338 V HA 0.497 4.648 4.120 0.052 0.000 0.295 338 V C -0.154 175.956 176.094 0.026 0.000 1.029 338 V CA -0.801 61.428 62.300 -0.117 0.000 0.874 338 V CB 1.553 33.259 31.823 -0.195 0.000 0.985 338 V HN 0.791 nan 8.190 nan 0.000 0.438 339 I N 4.301 124.908 120.570 0.061 0.000 2.359 339 I HA 0.646 4.847 4.170 0.052 0.000 0.284 339 I C 0.251 176.423 176.117 0.092 0.000 1.018 339 I CA -0.344 61.039 61.300 0.139 0.000 1.173 339 I CB 1.503 39.602 38.000 0.166 0.000 1.326 339 I HN 0.683 nan 8.210 nan 0.000 0.462 340 A N 4.949 127.832 122.820 0.105 0.000 2.287 340 A HA 0.795 5.146 4.320 0.052 0.000 0.317 340 A C 0.076 177.714 177.584 0.090 0.000 1.220 340 A CA -0.510 51.577 52.037 0.083 0.000 0.835 340 A CB 0.990 20.037 19.000 0.078 0.000 1.180 340 A HN 0.782 nan 8.150 nan 0.000 0.500 341 G N 0.640 109.488 108.800 0.080 0.000 2.533 341 G HA2 0.681 4.672 3.960 0.052 0.000 0.310 341 G HA3 0.681 4.672 3.960 0.052 0.000 0.310 341 G C -0.552 174.390 174.900 0.070 0.000 1.266 341 G CA 0.390 45.539 45.100 0.082 0.000 0.967 341 G HN 1.647 nan 8.290 nan 0.000 0.493 342 I N 2.275 122.883 120.570 0.064 0.000 2.646 342 I HA 0.835 5.036 4.170 0.052 0.000 0.299 342 I C 0.196 176.340 176.117 0.045 0.000 1.036 342 I CA -1.348 59.988 61.300 0.059 0.000 1.074 342 I CB 1.268 39.303 38.000 0.059 0.000 1.258 342 I HN 0.749 nan 8.210 nan 0.000 0.430 349 A N 1.147 123.979 122.820 0.019 0.000 2.169 349 A HA 0.607 4.958 4.320 0.052 0.000 0.212 349 A C 1.410 179.005 177.584 0.018 0.000 1.153 349 A CA 1.339 53.388 52.037 0.019 0.000 0.756 349 A CB -1.125 17.885 19.000 0.016 0.000 0.813 349 A HN 2.294 nan 8.150 nan 0.000 0.471 350 A N -1.369 121.460 122.820 0.015 0.000 2.272 350 A HA 0.529 4.880 4.320 0.052 0.000 0.275 350 A C 1.247 178.842 177.584 0.018 0.000 1.096 350 A CA 0.372 52.417 52.037 0.013 0.000 0.822 350 A CB -0.016 18.989 19.000 0.008 0.000 1.088 350 A HN 1.540 nan 8.150 nan 0.000 0.495 351 M N -2.170 117.440 119.600 0.018 0.000 2.811 351 M HA -0.275 4.236 4.480 0.052 0.000 0.150 351 M C 0.709 177.034 176.300 0.043 0.000 0.694 351 M CA 1.860 57.176 55.300 0.026 0.000 0.571 351 M CB -2.334 30.279 32.600 0.021 0.000 2.098 351 M HN 1.811 nan 8.290 nan 0.000 0.260 352 A N 0.978 123.822 122.820 0.041 0.000 2.249 352 A HA 0.486 4.837 4.320 0.052 0.000 0.281 352 A C 0.727 178.330 177.584 0.032 0.000 1.127 352 A CA 1.122 53.186 52.037 0.045 0.000 0.833 352 A CB 0.232 19.258 19.000 0.043 0.000 1.140 352 A HN 0.856 nan 8.150 nan 0.000 0.502 353 D N -2.822 117.595 120.400 0.028 0.000 3.429 353 D HA -0.285 4.386 4.640 0.052 0.000 0.200 353 D C 1.660 177.961 176.300 0.002 0.000 1.351 353 D CA 3.810 57.818 54.000 0.012 0.000 2.227 353 D CB -1.034 39.771 40.800 0.008 0.000 1.277 353 D HN 0.856 nan 8.370 nan 0.000 0.455 354 R N 0.364 120.868 120.500 0.007 0.000 2.096 354 R HA 0.156 4.527 4.340 0.052 0.000 0.235 354 R C 2.513 178.809 176.300 -0.007 0.000 1.127 354 R CA 1.888 57.984 56.100 -0.006 0.000 0.968 354 R CB -1.361 28.943 30.300 0.007 0.000 0.861 354 R HN 0.475 nan 8.270 nan 0.000 0.440 355 L N 0.931 122.190 121.223 0.061 0.000 2.005 355 L HA -0.115 4.256 4.340 0.052 0.000 0.207 355 L C 3.119 180.054 176.870 0.108 0.000 1.072 355 L CA 2.035 56.971 54.840 0.160 0.000 0.744 355 L CB -0.620 41.559 42.059 0.200 0.000 0.895 355 L HN 0.591 nan 8.230 nan 0.000 0.433 356 T N -2.310 112.278 114.554 0.058 0.000 2.929 356 T HA -0.063 4.318 4.350 0.052 0.000 0.271 356 T C 1.401 176.086 174.700 -0.024 0.000 1.085 356 T CA 0.843 62.959 62.100 0.027 0.000 1.125 356 T CB -0.283 68.594 68.868 0.016 0.000 0.874 356 T HN 0.291 nan 8.240 nan 0.000 0.494 357 A N -0.070 122.716 122.820 -0.057 0.000 2.532 357 A HA 0.851 5.202 4.320 0.052 0.000 0.273 357 A C 1.776 179.254 177.584 -0.177 0.000 1.342 357 A CA 0.191 52.175 52.037 -0.088 0.000 0.929 357 A CB -0.593 18.368 19.000 -0.064 0.000 1.051 357 A HN 0.680 nan 8.150 nan 0.000 0.521 358 A N -1.223 121.418 122.820 -0.298 0.000 1.999 358 A HA 0.643 4.994 4.320 0.052 0.000 0.190 358 A C 0.080 177.195 177.584 -0.782 0.000 1.737 358 A CA 0.170 51.825 52.037 -0.637 0.000 1.257 358 A CB 0.481 18.891 19.000 -0.984 0.000 1.401 358 A HN 0.334 nan 8.150 nan 0.000 0.430 359 F N -1.538 118.405 119.950 -0.011 0.000 2.611 359 F HA 0.590 5.148 4.527 0.052 0.000 0.324 359 F C 1.602 177.377 175.800 -0.042 0.000 1.061 359 F CA -0.229 57.757 58.000 -0.024 0.000 0.954 359 F CB 1.675 40.657 39.000 -0.030 0.000 1.301 359 F HN -0.009 nan 8.300 nan 0.000 0.482 360 S N 0.054 115.854 115.700 0.165 0.000 2.404 360 S HA -0.074 4.427 4.470 0.052 0.000 0.216 360 S C 0.597 175.193 174.600 -0.007 0.000 1.039 360 S CA 1.446 59.676 58.200 0.050 0.000 1.062 360 S CB -0.271 62.948 63.200 0.031 0.000 1.046 360 S HN 0.634 nan 8.310 nan 0.000 0.415 361 T N 2.260 116.782 114.554 -0.054 0.000 2.749 361 T HA 0.615 4.996 4.350 0.052 0.000 0.287 361 T C -0.942 173.630 174.700 -0.215 0.000 0.970 361 T CA -0.497 61.486 62.100 -0.194 0.000 0.980 361 T CB 1.507 70.229 68.868 -0.244 0.000 0.924 361 T HN 0.122 nan 8.240 nan 0.000 0.456 362 V N 4.430 124.192 119.914 -0.253 0.000 2.409 362 V HA 0.423 4.574 4.120 0.052 0.000 0.291 362 V C -1.082 174.865 176.094 -0.245 0.000 1.020 362 V CA -0.980 61.227 62.300 -0.155 0.000 0.848 362 V CB 0.879 32.701 31.823 -0.001 0.000 0.990 362 V HN 0.848 nan 8.190 nan 0.000 0.430 363 Y N 4.741 125.065 120.300 0.040 0.000 2.377 363 Y HA 0.676 5.257 4.550 0.051 0.000 0.339 363 Y C -0.022 175.907 175.900 0.048 0.000 1.011 363 Y CA -0.876 57.248 58.100 0.041 0.000 1.093 363 Y CB 1.897 40.381 38.460 0.041 0.000 1.201 363 Y HN 0.417 nan 8.280 nan 0.000 0.455 364 L N 5.297 126.652 121.223 0.222 0.000 2.325 364 L HA 0.711 5.082 4.340 0.052 0.000 0.281 364 L C -0.687 176.258 176.870 0.125 0.000 1.004 364 L CA -0.995 53.929 54.840 0.141 0.000 0.823 364 L CB 1.231 43.351 42.059 0.102 0.000 1.236 364 L HN 0.436 nan 8.230 nan 0.000 0.415 365 V N 1.231 121.214 119.914 0.116 0.000 3.102 365 V HA 0.748 4.899 4.120 0.052 0.000 0.312 365 V C -2.675 173.477 176.094 0.097 0.000 1.135 365 V CA -2.460 59.904 62.300 0.106 0.000 1.022 365 V CB 1.792 33.697 31.823 0.136 0.000 1.056 365 V HN 0.444 nan 8.190 nan 0.000 0.436 366 P HA 0.287 nan 4.420 nan 0.000 0.272 366 P C -0.569 176.799 177.300 0.113 0.000 1.230 366 P CA -0.179 62.970 63.100 0.083 0.000 0.788 366 P CB 0.568 32.308 31.700 0.066 0.000 0.949 367 V N 4.938 124.908 119.914 0.093 0.000 2.427 367 V HA 0.068 4.219 4.120 0.052 0.000 0.268 367 V C -1.219 174.957 176.094 0.137 0.000 1.046 367 V CA -0.922 61.446 62.300 0.114 0.000 0.970 367 V CB 0.581 32.446 31.823 0.069 0.000 1.001 367 V HN 0.586 nan 8.190 nan 0.000 0.476 368 P HA -0.150 nan 4.420 nan 0.000 0.216 368 P C 1.378 178.790 177.300 0.187 0.000 1.154 368 P CA 1.528 64.765 63.100 0.228 0.000 0.865 368 P CB 0.223 32.099 31.700 0.295 0.000 0.789 369 G N -2.400 106.514 108.800 0.190 0.000 3.233 369 G HA2 0.080 4.071 3.960 0.052 0.000 0.227 369 G HA3 0.080 4.071 3.960 0.052 0.000 0.227 369 G C 0.080 174.915 174.900 -0.107 0.000 1.175 369 G CA 0.185 45.294 45.100 0.015 0.000 0.781 369 G HN 0.208 nan 8.290 nan 0.000 0.542 370 T N 1.836 116.355 114.554 -0.059 0.000 2.887 370 T HA 0.521 4.902 4.350 0.052 0.000 0.288 370 T C -2.488 172.195 174.700 -0.028 0.000 1.021 370 T CA -0.851 61.207 62.100 -0.071 0.000 1.000 370 T CB 2.510 71.333 68.868 -0.075 0.000 1.034 370 T HN -0.062 nan 8.240 nan 0.000 0.467 371 P HA 0.156 nan 4.420 nan 0.000 0.268 371 P C -0.389 176.908 177.300 -0.006 0.000 1.204 371 P CA -0.524 62.567 63.100 -0.016 0.000 0.768 371 P CB 0.613 32.301 31.700 -0.020 0.000 0.842 372 R N 2.069 122.570 120.500 0.002 0.000 2.343 372 R HA 0.357 4.728 4.340 0.052 0.000 0.326 372 R C 0.007 176.310 176.300 0.005 0.000 1.055 372 R CA -0.023 56.082 56.100 0.008 0.000 0.961 372 R CB 0.082 30.389 30.300 0.011 0.000 0.978 372 R HN 0.599 nan 8.270 nan 0.000 0.443 373 A N 4.985 127.809 122.820 0.006 0.000 2.286 373 A HA 0.400 4.751 4.320 0.052 0.000 0.286 373 A C 0.386 177.975 177.584 0.009 0.000 1.097 373 A CA -0.590 51.450 52.037 0.005 0.000 0.821 373 A CB 0.639 19.641 19.000 0.003 0.000 1.076 373 A HN 0.736 nan 8.150 nan 0.000 0.490 387 L N 3.870 125.178 121.223 0.141 0.000 2.319 387 L HA 0.356 4.727 4.340 0.052 0.000 0.280 387 L C 0.205 177.125 176.870 0.083 0.000 1.099 387 L CA 0.051 54.955 54.840 0.108 0.000 0.828 387 L CB 0.409 42.508 42.059 0.067 0.000 1.150 387 L HN -0.185 nan 8.230 nan 0.000 0.442 388 K N 1.831 122.265 120.400 0.057 0.000 2.350 388 K HA 0.306 4.657 4.320 0.052 0.000 0.241 388 K C -0.068 176.528 176.600 -0.008 0.000 0.994 388 K CA -0.775 55.503 56.287 -0.015 0.000 0.839 388 K CB 1.975 34.409 32.500 -0.110 0.000 1.244 388 K HN 0.426 nan 8.250 nan 0.000 0.443 389 D N 0.277 120.656 120.400 -0.035 0.000 2.323 389 D HA -0.030 4.641 4.640 0.052 0.000 0.209 389 D C 0.172 176.452 176.300 -0.033 0.000 0.973 389 D CA 0.791 54.774 54.000 -0.028 0.000 0.874 389 D CB 0.538 41.314 40.800 -0.041 0.000 0.930 389 D HN 0.515 nan 8.370 nan 0.000 0.521 390 S N -0.638 115.025 115.700 -0.061 0.000 2.547 390 S HA 0.133 4.634 4.470 0.052 0.000 0.270 390 S C 0.789 175.352 174.600 -0.061 0.000 1.150 390 S CA -1.105 57.044 58.200 -0.084 0.000 0.850 390 S CB 0.657 63.724 63.200 -0.222 0.000 1.118 390 S HN 0.271 nan 8.310 nan 0.000 0.461 391 W N 1.758 123.042 121.300 -0.026 0.000 2.321 391 W HA -0.240 4.451 4.660 0.052 0.000 0.306 391 W C 0.870 177.358 176.519 -0.052 0.000 1.217 391 W CA 2.021 59.347 57.345 -0.031 0.000 1.257 391 W CB -1.326 28.128 29.460 -0.012 0.000 1.145 391 W HN 0.768 nan 8.180 nan 0.000 0.509 392 Q N 0.948 120.209 119.800 -0.899 0.000 2.124 392 Q HA -0.216 4.155 4.340 0.052 0.000 0.202 392 Q C 2.295 178.077 176.000 -0.365 0.000 0.977 392 Q CA 2.476 57.763 55.803 -0.860 0.000 0.850 392 Q CB -0.632 27.497 28.738 -1.014 0.000 0.901 392 Q HN 0.551 nan 8.270 nan 0.000 0.429 393 E N -0.116 119.903 120.200 -0.301 0.000 2.106 393 E HA -0.163 4.218 4.350 0.052 0.000 0.192 393 E C 1.784 178.241 176.600 -0.239 0.000 0.984 393 E CA 0.909 57.175 56.400 -0.223 0.000 0.806 393 E CB -0.073 29.512 29.700 -0.192 0.000 0.750 393 E HN 0.370 nan 8.360 nan 0.000 0.458 394 A N 1.024 123.695 122.820 -0.249 0.000 1.930 394 A HA -0.126 4.225 4.320 0.052 0.000 0.217 394 A C 2.104 179.566 177.584 -0.204 0.000 1.175 394 A CA 1.072 52.865 52.037 -0.407 0.000 0.627 394 A CB -0.553 18.264 19.000 -0.306 0.000 0.815 394 A HN 0.379 nan 8.150 nan 0.000 0.443 395 L N -0.159 121.043 121.223 -0.034 0.000 2.017 395 L HA -0.031 4.340 4.340 0.052 0.000 0.208 395 L C 2.624 179.491 176.870 -0.005 0.000 1.073 395 L CA 2.229 57.098 54.840 0.050 0.000 0.745 395 L CB -0.798 41.364 42.059 0.172 0.000 0.894 395 L HN 0.319 nan 8.230 nan 0.000 0.432 396 A N -0.383 122.401 122.820 -0.060 0.000 1.902 396 A HA -0.098 4.253 4.320 0.052 0.000 0.217 396 A C 2.465 180.018 177.584 -0.051 0.000 1.181 396 A CA 1.882 53.884 52.037 -0.059 0.000 0.623 396 A CB -1.233 17.712 19.000 -0.091 0.000 0.818 396 A HN 0.599 nan 8.150 nan 0.000 0.443 397 A N -0.826 121.940 122.820 -0.090 0.000 1.865 397 A HA -0.156 4.195 4.320 0.052 0.000 0.217 397 A C 2.517 180.111 177.584 0.016 0.000 1.191 397 A CA 2.341 54.338 52.037 -0.067 0.000 0.623 397 A CB -1.143 17.756 19.000 -0.169 0.000 0.826 397 A HN 0.546 nan 8.150 nan 0.000 0.444 398 S N -0.684 115.048 115.700 0.053 0.000 2.368 398 S HA -0.089 4.412 4.470 0.052 0.000 0.225 398 S C 1.933 176.569 174.600 0.060 0.000 1.030 398 S CA 1.471 59.742 58.200 0.118 0.000 0.999 398 S CB -0.476 62.822 63.200 0.163 0.000 0.844 398 S HN 0.468 nan 8.310 nan 0.000 0.459 399 L N 1.219 122.464 121.223 0.036 0.000 2.093 399 L HA -0.090 4.281 4.340 0.052 0.000 0.208 399 L C 2.447 179.328 176.870 0.018 0.000 1.085 399 L CA 1.472 56.326 54.840 0.024 0.000 0.755 399 L CB -0.639 41.431 42.059 0.019 0.000 0.904 399 L HN 0.404 nan 8.230 nan 0.000 0.435 400 N N -0.056 118.652 118.700 0.012 0.000 2.106 400 N HA -0.201 4.570 4.740 0.052 0.000 0.188 400 N C 1.489 177.010 175.510 0.018 0.000 1.029 400 N CA 1.635 54.691 53.050 0.009 0.000 0.848 400 N CB 0.107 38.594 38.487 0.000 0.000 1.007 400 N HN 0.177 nan 8.380 nan 0.000 0.423 401 D N -0.691 119.727 120.400 0.030 0.000 2.103 401 D HA -0.038 4.633 4.640 0.052 0.000 0.199 401 D C 0.287 176.606 176.300 0.032 0.000 0.978 401 D CA 1.146 55.168 54.000 0.036 0.000 0.829 401 D CB 0.058 40.891 40.800 0.055 0.000 0.981 401 D HN 0.258 nan 8.370 nan 0.000 0.464 402 V N -1.616 118.319 119.914 0.035 0.000 2.383 402 V HA 0.307 4.458 4.120 0.052 0.000 0.261 402 V C -2.350 173.759 176.094 0.025 0.000 0.987 402 V CA -1.440 60.877 62.300 0.028 0.000 0.853 402 V CB 1.542 33.382 31.823 0.028 0.000 1.095 402 V HN -0.223 nan 8.190 nan 0.000 0.461 403 P HA -0.114 nan 4.420 nan 0.000 0.217 403 P C 0.761 178.072 177.300 0.018 0.000 1.148 403 P CA 1.539 64.650 63.100 0.018 0.000 0.828 403 P CB 0.218 31.927 31.700 0.016 0.000 0.783 404 D N -1.766 118.646 120.400 0.019 0.000 2.339 404 D HA -0.004 4.667 4.640 0.052 0.000 0.217 404 D C 0.779 177.090 176.300 0.019 0.000 1.050 404 D CA 0.279 54.291 54.000 0.021 0.000 0.856 404 D CB -0.118 40.697 40.800 0.025 0.000 0.922 404 D HN 0.314 nan 8.370 nan 0.000 0.518 405 Q N 1.990 121.796 119.800 0.010 0.000 2.295 405 Q HA 0.198 4.569 4.340 0.052 0.000 0.259 405 Q C -2.447 173.533 176.000 -0.034 0.000 0.976 405 Q CA -1.830 53.968 55.803 -0.010 0.000 0.923 405 Q CB 1.324 30.056 28.738 -0.009 0.000 1.185 405 Q HN -0.144 nan 8.270 nan 0.000 0.410 406 P HA 0.042 nan 4.420 nan 0.000 0.268 406 P C -1.008 176.186 177.300 -0.177 0.000 1.208 406 P CA 0.421 63.442 63.100 -0.131 0.000 0.777 406 P CB 0.530 32.077 31.700 -0.255 0.000 0.875 407 I N 1.401 121.892 120.570 -0.131 0.000 2.466 407 I HA 0.281 4.482 4.170 0.052 0.000 0.289 407 I C -0.563 175.492 176.117 -0.102 0.000 1.026 407 I CA -0.819 60.423 61.300 -0.097 0.000 1.078 407 I CB 2.177 40.168 38.000 -0.014 0.000 1.249 407 I HN -0.048 nan 8.210 nan 0.000 0.429 408 V N 7.020 126.856 119.914 -0.130 0.000 2.417 408 V HA 0.497 4.648 4.120 0.052 0.000 0.291 408 V C -0.067 175.993 176.094 -0.056 0.000 1.024 408 V CA -0.490 61.758 62.300 -0.087 0.000 0.861 408 V CB 1.785 33.530 31.823 -0.131 0.000 0.985 408 V HN 0.470 nan 8.190 nan 0.000 0.436 409 I N 4.225 124.771 120.570 -0.040 0.000 2.362 409 I HA 0.587 4.788 4.170 0.052 0.000 0.289 409 I C 0.175 176.273 176.117 -0.032 0.000 0.994 409 I CA 0.148 61.425 61.300 -0.039 0.000 1.158 409 I CB 1.891 39.834 38.000 -0.095 0.000 1.315 409 I HN 0.677 nan 8.210 nan 0.000 0.451 410 T N 2.847 117.398 114.554 -0.005 0.000 2.696 410 T HA 0.717 5.098 4.350 0.052 0.000 0.291 410 T C 0.489 175.210 174.700 0.034 0.000 1.095 410 T CA 0.308 62.418 62.100 0.017 0.000 1.026 410 T CB 1.747 70.635 68.868 0.034 0.000 1.390 410 T HN 0.888 nan 8.240 nan 0.000 0.513 411 G N 0.694 109.527 108.800 0.054 0.000 2.253 411 G HA2 -0.013 3.978 3.960 0.052 0.000 0.209 411 G HA3 -0.013 3.978 3.960 0.052 0.000 0.209 411 G C 0.142 175.098 174.900 0.094 0.000 0.997 411 G CA 0.652 45.795 45.100 0.071 0.000 0.640 411 G HN 1.484 nan 8.290 nan 0.000 0.496 412 S N -0.804 114.943 115.700 0.077 0.000 2.562 412 S HA 0.564 5.065 4.470 0.052 0.000 0.274 412 S C 0.772 175.395 174.600 0.039 0.000 1.160 412 S CA 0.068 58.311 58.200 0.072 0.000 0.933 412 S CB 1.135 64.374 63.200 0.067 0.000 1.100 412 S HN 0.615 nan 8.310 nan 0.000 0.468 413 L N 4.007 125.244 121.223 0.024 0.000 2.141 413 L HA -0.022 4.349 4.340 0.052 0.000 0.209 413 L C 1.712 178.552 176.870 -0.051 0.000 1.094 413 L CA 1.552 56.377 54.840 -0.025 0.000 0.763 413 L CB -0.331 41.697 42.059 -0.052 0.000 0.908 413 L HN 0.977 nan 8.230 nan 0.000 0.437 414 Y N -0.272 119.949 120.300 -0.131 0.000 2.200 414 Y HA -0.303 4.278 4.550 0.051 0.000 0.290 414 Y C 2.347 178.175 175.900 -0.120 0.000 1.137 414 Y CA 1.568 59.586 58.100 -0.137 0.000 1.163 414 Y CB 0.035 38.425 38.460 -0.118 0.000 0.988 414 Y HN 0.143 nan 8.280 nan 0.000 0.518 415 L N 0.572 121.812 121.223 0.028 0.000 1.989 415 L HA -0.168 4.203 4.340 0.052 0.000 0.211 415 L C 2.402 179.116 176.870 -0.261 0.000 1.071 415 L CA 2.283 57.070 54.840 -0.089 0.000 0.749 415 L CB -1.446 40.591 42.059 -0.036 0.000 0.890 415 L HN 0.213 nan 8.230 nan 0.000 0.431 416 A N -1.326 121.373 122.820 -0.202 0.000 1.908 416 A HA -0.215 4.136 4.320 0.052 0.000 0.218 416 A C 2.371 179.793 177.584 -0.270 0.000 1.181 416 A CA 2.146 54.044 52.037 -0.231 0.000 0.627 416 A CB -1.039 17.877 19.000 -0.141 0.000 0.818 416 A HN 0.585 nan 8.150 nan 0.000 0.445 417 S N -0.079 115.456 115.700 -0.275 0.000 2.368 417 S HA -0.052 4.449 4.470 0.052 0.000 0.225 417 S C 2.318 176.751 174.600 -0.279 0.000 1.030 417 S CA 1.205 59.233 58.200 -0.286 0.000 0.999 417 S CB -0.529 62.448 63.200 -0.373 0.000 0.844 417 S HN 0.827 nan 8.310 nan 0.000 0.459 418 A N 1.176 123.799 122.820 -0.329 0.000 1.940 418 A HA -0.062 4.289 4.320 0.052 0.000 0.219 418 A C 2.341 179.773 177.584 -0.254 0.000 1.176 418 A CA 1.579 53.487 52.037 -0.216 0.000 0.631 418 A CB -0.883 18.046 19.000 -0.118 0.000 0.814 418 A HN 0.351 nan 8.150 nan 0.000 0.446 419 V N -0.265 119.299 119.914 -0.584 0.000 2.307 419 V HA -0.230 3.921 4.120 0.052 0.000 0.245 419 V C 2.606 178.497 176.094 -0.339 0.000 1.045 419 V CA 2.168 63.972 62.300 -0.826 0.000 1.024 419 V CB -0.791 30.422 31.823 -1.017 0.000 0.651 419 V HN 0.608 nan 8.190 nan 0.000 0.449 420 R N -0.300 120.045 120.500 -0.259 0.000 2.091 420 R HA -0.230 4.141 4.340 0.052 0.000 0.238 420 R C 2.446 178.700 176.300 -0.077 0.000 1.136 420 R CA 1.954 57.965 56.100 -0.148 0.000 0.959 420 R CB -0.192 30.025 30.300 -0.139 0.000 0.856 420 R HN 0.622 nan 8.270 nan 0.000 0.437 421 Q N -1.186 118.577 119.800 -0.061 0.000 2.084 421 Q HA -0.133 4.238 4.340 0.052 0.000 0.202 421 Q C 1.971 177.992 176.000 0.035 0.000 0.978 421 Q CA 2.154 57.958 55.803 0.001 0.000 0.844 421 Q CB 0.012 28.762 28.738 0.019 0.000 0.898 421 Q HN 0.333 nan 8.270 nan 0.000 0.426 422 T N 0.976 115.572 114.554 0.070 0.000 2.770 422 T HA -0.013 4.368 4.350 0.052 0.000 0.263 422 T C 1.815 176.576 174.700 0.103 0.000 1.039 422 T CA 0.757 62.941 62.100 0.141 0.000 1.142 422 T CB -0.059 69.012 68.868 0.339 0.000 0.868 422 T HN 0.150 nan 8.240 nan 0.000 0.435 423 L N 0.145 121.410 121.223 0.071 0.000 2.179 423 L HA 0.166 4.537 4.340 0.052 0.000 0.208 423 L C 2.200 179.076 176.870 0.011 0.000 1.096 423 L CA 0.946 55.813 54.840 0.045 0.000 0.779 423 L CB -0.303 41.768 42.059 0.020 0.000 0.922 423 L HN 0.237 nan 8.230 nan 0.000 0.443 424 L N -1.047 120.172 121.223 -0.007 0.000 2.515 424 L HA 0.206 4.577 4.340 0.052 0.000 0.223 424 L C 1.606 178.474 176.870 -0.004 0.000 1.079 424 L CA -0.144 54.686 54.840 -0.015 0.000 0.857 424 L CB -0.439 41.600 42.059 -0.034 0.000 1.050 424 L HN 0.176 nan 8.230 nan 0.000 0.476 425 G N 0.000 108.804 108.800 0.007 0.000 5.446 425 G HA2 0.000 3.991 3.960 0.052 0.000 0.244 425 G HA3 0.000 3.991 3.960 0.052 0.000 0.244 425 G CA 0.000 45.108 45.100 0.013 0.000 0.502 425 G HN 0.000 nan 8.290 nan 0.000 0.925