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 1fgs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYTETVAYI HSFPRLAXXG DHRRILTLLH ALGNPQQQGR YIHVTGTNGK DATA SEQUENCE GSAANAIAHV LEASGLTVGL YTSPFIMRFN ERIMIDHEPI PDAALVNAVA DATA SEQUENCE FVRAALERLQ QQQADFNVTE FEFITALAYW YFRQRQVDVA VIEVGXXXXX DATA SEQUENCE DSTNVITPVV SVLTEVALDX XXXXXXTITA IAKHKAGIIK RGIPVVTGNL DATA SEQUENCE VPDAAAVVAA KVATTGSQWL RFDRDFSVPK AKLHGWGQRF TYEDQDGRIS DATA SEQUENCE DLEVPLVGDY QQRNMAIAIQ TAKVYAKQTE WPLTPQNIRQ GLAASHWPAR DATA SEQUENCE LEKISDTPLI VIDGAHNPDG INGLITALKQ LFSQPITVIA GXXXXXXYAA DATA SEQUENCE MADRLTAAFS TVYLVPVPGT PRXXXXXXXX XXXXGRLKDS 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 2 N N -0.604 118.100 118.700 0.007 0.000 2.604 2 N HA 0.360 5.100 4.740 -0.001 0.000 0.297 2 N C 0.134 175.686 175.510 0.069 0.000 1.266 2 N CA -0.705 52.375 53.050 0.050 0.000 0.961 2 N CB 0.139 38.657 38.487 0.052 0.000 1.166 2 N HN 0.696 nan 8.380 nan 0.000 0.601 3 Y N -0.324 119.974 120.300 -0.004 0.000 2.181 3 Y HA -0.140 4.409 4.550 -0.001 0.000 0.288 3 Y C 1.709 177.596 175.900 -0.022 0.000 1.146 3 Y CA 2.038 60.135 58.100 -0.006 0.000 1.164 3 Y CB -0.728 37.731 38.460 -0.000 0.000 0.982 3 Y HN 0.584 nan 8.280 nan 0.000 0.515 4 T N -0.133 114.362 114.554 -0.098 0.000 2.867 4 T HA -0.135 4.214 4.350 -0.001 0.000 0.268 4 T C 1.518 176.125 174.700 -0.155 0.000 1.057 4 T CA 1.671 63.675 62.100 -0.161 0.000 1.136 4 T CB -0.161 68.707 68.868 -0.001 0.000 0.874 4 T HN 0.454 nan 8.240 nan 0.000 0.466 5 E N 0.336 120.475 120.200 -0.101 0.000 2.230 5 E HA -0.001 4.348 4.350 -0.001 0.000 0.192 5 E C 2.264 178.811 176.600 -0.088 0.000 0.987 5 E CA 0.680 57.031 56.400 -0.082 0.000 0.841 5 E CB 0.045 29.708 29.700 -0.061 0.000 0.783 5 E HN 0.295 nan 8.360 nan 0.000 0.481 6 T N 0.239 114.721 114.554 -0.119 0.000 2.812 6 T HA -0.083 4.267 4.350 -0.001 0.000 0.264 6 T C 1.915 176.498 174.700 -0.195 0.000 1.042 6 T CA 0.834 62.887 62.100 -0.078 0.000 1.140 6 T CB 0.069 68.912 68.868 -0.043 0.000 0.870 6 T HN -0.018 nan 8.240 nan 0.000 0.445 7 V N 1.406 121.054 119.914 -0.443 0.000 2.719 7 V HA 0.033 4.152 4.120 -0.001 0.000 0.252 7 V C 2.717 178.451 176.094 -0.601 0.000 1.065 7 V CA 1.286 63.165 62.300 -0.702 0.000 1.086 7 V CB -0.914 30.387 31.823 -0.869 0.000 0.700 7 V HN 0.467 nan 8.190 nan 0.000 0.467 8 A N -0.748 121.900 122.820 -0.287 0.000 2.016 8 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 8 A C 2.111 179.624 177.584 -0.118 0.000 1.162 8 A CA 1.360 53.323 52.037 -0.124 0.000 0.662 8 A CB -0.571 18.387 19.000 -0.068 0.000 0.812 8 A HN 0.626 nan 8.150 nan 0.000 0.450 9 Y N 0.175 120.325 120.300 -0.250 0.000 2.314 9 Y HA 0.005 4.554 4.550 -0.001 0.000 0.293 9 Y C 1.735 177.459 175.900 -0.293 0.000 1.129 9 Y CA 1.131 59.068 58.100 -0.272 0.000 1.201 9 Y CB -0.189 38.132 38.460 -0.231 0.000 0.999 9 Y HN 0.238 nan 8.280 nan 0.000 0.541 10 I N -0.431 119.864 120.570 -0.458 0.000 2.353 10 I HA -0.286 3.883 4.170 -0.001 0.000 0.248 10 I C 1.693 177.699 176.117 -0.185 0.000 1.119 10 I CA 1.438 62.508 61.300 -0.384 0.000 1.417 10 I CB -0.352 37.429 38.000 -0.364 0.000 1.078 10 I HN 0.277 nan 8.210 nan 0.000 0.421 11 H N -1.041 117.936 119.070 -0.156 0.000 2.547 11 H HA 0.056 4.611 4.556 -0.001 0.000 0.272 11 H C 2.064 177.329 175.328 -0.105 0.000 0.989 11 H CA 0.302 56.297 56.048 -0.087 0.000 1.214 11 H CB 0.254 29.957 29.762 -0.098 0.000 1.389 11 H HN 0.142 nan 8.280 nan 0.000 0.577 12 S N 0.304 115.926 115.700 -0.130 0.000 2.603 12 S HA 0.018 4.487 4.470 -0.001 0.000 0.220 12 S C 0.108 174.518 174.600 -0.318 0.000 0.967 12 S CA 0.009 58.073 58.200 -0.227 0.000 0.920 12 S CB -0.111 62.907 63.200 -0.303 0.000 0.773 12 S HN 0.138 nan 8.310 nan 0.000 0.529 13 F N 3.350 123.165 119.950 -0.225 0.000 2.459 13 F HA 0.263 4.789 4.527 -0.001 0.000 0.346 13 F C -1.179 174.563 175.800 -0.098 0.000 1.128 13 F CA -2.021 55.859 58.000 -0.201 0.000 1.268 13 F CB 0.069 38.924 39.000 -0.243 0.000 1.161 13 F HN 0.058 nan 8.300 nan 0.000 0.583 14 P HA 0.304 nan 4.420 nan 0.000 0.293 14 P C -1.044 176.295 177.300 0.063 0.000 1.298 14 P CA -0.544 62.589 63.100 0.054 0.000 0.757 14 P CB 0.402 32.117 31.700 0.025 0.000 1.262 15 R N 0.207 120.727 120.500 0.034 0.000 2.335 15 R HA 0.507 4.846 4.340 -0.001 0.000 0.302 15 R C 0.036 176.346 176.300 0.017 0.000 1.147 15 R CA -0.559 55.558 56.100 0.028 0.000 1.111 15 R CB -1.018 29.292 30.300 0.017 0.000 1.122 15 R HN 0.385 nan 8.270 nan 0.000 0.557 16 L N 0.999 122.233 121.223 0.018 0.000 2.448 16 L HA 0.810 5.149 4.340 -0.001 0.000 0.258 16 L C 1.353 178.226 176.870 0.007 0.000 1.104 16 L CA -0.976 53.868 54.840 0.006 0.000 0.800 16 L CB 1.441 43.498 42.059 -0.004 0.000 1.241 16 L HN 0.699 nan 8.230 nan 0.000 0.472 21 D N -0.102 120.215 120.400 -0.138 0.000 2.451 21 D HA 0.518 5.158 4.640 -0.001 0.000 0.259 21 D C 0.702 176.851 176.300 -0.252 0.000 1.201 21 D CA 0.079 53.894 54.000 -0.308 0.000 1.028 21 D CB -0.059 40.627 40.800 -0.191 0.000 1.095 21 D HN 0.515 nan 8.370 nan 0.000 0.539 22 H N -0.941 118.168 119.070 0.065 0.000 2.592 22 H HA 0.145 4.701 4.556 -0.001 0.000 0.291 22 H C 1.798 177.174 175.328 0.080 0.000 1.052 22 H CA 0.091 56.185 56.048 0.076 0.000 1.175 22 H CB -0.001 29.808 29.762 0.078 0.000 1.378 22 H HN 0.459 nan 8.280 nan 0.000 0.576 23 R N 1.696 122.275 120.500 0.132 0.000 2.091 23 R HA -0.090 4.249 4.340 -0.001 0.000 0.238 23 R C 2.256 178.665 176.300 0.182 0.000 1.136 23 R CA 1.198 57.376 56.100 0.130 0.000 0.959 23 R CB 0.022 30.376 30.300 0.091 0.000 0.856 23 R HN 0.170 nan 8.270 nan 0.000 0.437 24 R N -0.426 120.190 120.500 0.194 0.000 2.092 24 R HA -0.028 4.311 4.340 -0.001 0.000 0.231 24 R C 2.329 178.801 176.300 0.286 0.000 1.119 24 R CA 1.571 57.832 56.100 0.269 0.000 0.970 24 R CB -0.290 30.055 30.300 0.076 0.000 0.864 24 R HN 0.321 nan 8.270 nan 0.000 0.440 25 I N 0.563 121.249 120.570 0.194 0.000 2.617 25 I HA -0.176 3.993 4.170 -0.001 0.000 0.256 25 I C 1.629 177.840 176.117 0.157 0.000 1.167 25 I CA 0.878 62.276 61.300 0.164 0.000 1.469 25 I CB 0.231 38.313 38.000 0.137 0.000 1.098 25 I HN 0.208 nan 8.210 nan 0.000 0.436 26 L N -0.110 121.208 121.223 0.158 0.000 2.240 26 L HA -0.134 4.206 4.340 -0.001 0.000 0.211 26 L C 2.324 179.268 176.870 0.122 0.000 1.106 26 L CA 1.101 56.013 54.840 0.120 0.000 0.793 26 L CB -0.520 41.604 42.059 0.109 0.000 0.927 26 L HN 0.205 nan 8.230 nan 0.000 0.446 27 T N 0.009 114.646 114.554 0.139 0.000 2.812 27 T HA -0.135 4.215 4.350 -0.001 0.000 0.264 27 T C 1.762 176.503 174.700 0.068 0.000 1.042 27 T CA 0.886 63.026 62.100 0.067 0.000 1.140 27 T CB -0.053 68.831 68.868 0.025 0.000 0.870 27 T HN 0.085 nan 8.240 nan 0.000 0.445 28 L N 0.888 122.218 121.223 0.178 0.000 2.109 28 L HA 0.197 4.537 4.340 -0.001 0.000 0.207 28 L C 1.992 178.909 176.870 0.078 0.000 1.086 28 L CA 1.498 56.431 54.840 0.155 0.000 0.760 28 L CB -0.654 41.541 42.059 0.226 0.000 0.910 28 L HN 0.221 nan 8.230 nan 0.000 0.437 29 L N -1.119 120.160 121.223 0.094 0.000 2.291 29 L HA -0.176 4.163 4.340 -0.001 0.000 0.214 29 L C 2.537 179.458 176.870 0.085 0.000 1.120 29 L CA 0.955 55.842 54.840 0.079 0.000 0.799 29 L CB -0.672 41.427 42.059 0.066 0.000 0.925 29 L HN 0.473 nan 8.230 nan 0.000 0.446 30 H N 0.060 119.139 119.070 0.014 0.000 2.470 30 H HA -0.001 4.554 4.556 -0.001 0.000 0.289 30 H C 1.998 177.326 175.328 0.000 0.000 1.033 30 H CA 1.117 57.168 56.048 0.006 0.000 1.331 30 H CB 0.541 30.297 29.762 -0.010 0.000 1.414 30 H HN 0.306 nan 8.280 nan 0.000 0.545 31 A N 0.895 123.685 122.820 -0.050 0.000 2.067 31 A HA 0.052 4.371 4.320 -0.001 0.000 0.217 31 A C 2.293 179.822 177.584 -0.092 0.000 1.156 31 A CA 0.362 52.338 52.037 -0.102 0.000 0.683 31 A CB -0.345 18.611 19.000 -0.073 0.000 0.808 31 A HN 0.411 nan 8.150 nan 0.000 0.455 32 L N -1.295 119.913 121.223 -0.026 0.000 2.607 32 L HA 0.242 4.582 4.340 -0.001 0.000 0.228 32 L C 1.415 178.391 176.870 0.177 0.000 1.123 32 L CA 0.495 55.383 54.840 0.079 0.000 0.890 32 L CB -0.040 42.065 42.059 0.077 0.000 1.103 32 L HN 0.533 nan 8.230 nan 0.000 0.468 33 G N 0.525 109.345 108.800 0.033 0.000 2.149 33 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.235 33 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.235 33 G C 0.173 175.098 174.900 0.042 0.000 1.018 33 G CA -0.072 45.041 45.100 0.022 0.000 0.728 33 G HN 0.440 nan 8.290 nan 0.000 0.508 34 N N -1.584 117.141 118.700 0.042 0.000 2.688 34 N HA -0.155 4.584 4.740 -0.001 0.000 0.258 34 N C -0.809 174.721 175.510 0.034 0.000 1.016 34 N CA 1.208 54.283 53.050 0.042 0.000 0.747 34 N CB -0.317 38.195 38.487 0.042 0.000 0.895 34 N HN 0.511 nan 8.380 nan 0.000 0.543 35 P HA -0.158 nan 4.420 nan 0.000 0.229 35 P C 1.480 178.792 177.300 0.020 0.000 1.160 35 P CA 1.028 64.164 63.100 0.060 0.000 0.777 35 P CB 0.280 32.058 31.700 0.130 0.000 0.814 36 Q N 0.660 120.369 119.800 -0.151 0.000 2.369 36 Q HA -0.129 4.210 4.340 -0.001 0.000 0.206 36 Q C 1.532 177.411 176.000 -0.201 0.000 0.963 36 Q CA 1.327 56.858 55.803 -0.454 0.000 0.894 36 Q CB -0.692 27.564 28.738 -0.804 0.000 0.965 36 Q HN 0.393 nan 8.270 nan 0.000 0.475 37 Q N 0.436 120.197 119.800 -0.064 0.000 2.424 37 Q HA 0.079 4.418 4.340 -0.001 0.000 0.204 37 Q C 0.172 176.201 176.000 0.049 0.000 0.933 37 Q CA 0.331 56.130 55.803 -0.006 0.000 0.929 37 Q CB 0.399 29.133 28.738 -0.007 0.000 1.037 37 Q HN 0.563 nan 8.270 nan 0.000 0.511 38 Q N -0.130 119.709 119.800 0.064 0.000 2.248 38 Q HA 0.592 4.931 4.340 -0.001 0.000 0.263 38 Q C 0.133 176.131 176.000 -0.003 0.000 1.007 38 Q CA -0.378 55.440 55.803 0.025 0.000 0.877 38 Q CB 1.743 30.476 28.738 -0.009 0.000 1.315 38 Q HN 0.163 nan 8.270 nan 0.000 0.454 39 G N 0.775 109.510 108.800 -0.108 0.000 2.796 39 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.571 39 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.571 39 G C -1.089 173.572 174.900 -0.398 0.000 1.370 39 G CA -0.889 44.043 45.100 -0.281 0.000 0.856 39 G HN 0.540 nan 8.290 nan 0.000 0.538 40 R N -0.609 119.594 120.500 -0.494 0.000 2.604 40 R HA 0.686 5.026 4.340 -0.001 0.000 0.287 40 R C -1.130 174.797 176.300 -0.621 0.000 0.970 40 R CA -0.613 55.281 56.100 -0.343 0.000 0.946 40 R CB 1.461 31.728 30.300 -0.056 0.000 1.127 40 R HN 0.522 nan 8.270 nan 0.000 0.473 41 Y N 0.746 121.045 120.300 -0.002 0.000 2.553 41 Y HA 0.508 5.058 4.550 -0.001 0.000 0.347 41 Y C -0.128 175.763 175.900 -0.016 0.000 1.019 41 Y CA -0.947 57.128 58.100 -0.040 0.000 1.032 41 Y CB 1.985 40.423 38.460 -0.036 0.000 1.284 41 Y HN 0.315 nan 8.280 nan 0.000 0.466 42 I N 1.857 122.496 120.570 0.116 0.000 2.418 42 I HA 0.268 4.437 4.170 -0.001 0.000 0.287 42 I C -0.865 175.359 176.117 0.178 0.000 1.008 42 I CA -0.475 60.883 61.300 0.096 0.000 1.104 42 I CB 1.506 39.485 38.000 -0.035 0.000 1.264 42 I HN 0.650 nan 8.210 nan 0.000 0.438 43 H N 5.770 124.902 119.070 0.103 0.000 2.556 43 H HA 0.549 5.104 4.556 -0.001 0.000 0.310 43 H C -1.177 174.196 175.328 0.075 0.000 1.057 43 H CA -0.732 55.375 56.048 0.098 0.000 1.264 43 H CB 1.270 31.087 29.762 0.092 0.000 1.404 43 H HN 0.274 nan 8.280 nan 0.000 0.462 44 V N 4.877 124.932 119.914 0.236 0.000 2.409 44 V HA 0.278 4.398 4.120 -0.001 0.000 0.291 44 V C 0.227 176.339 176.094 0.030 0.000 1.020 44 V CA -0.552 61.801 62.300 0.089 0.000 0.848 44 V CB 1.539 33.403 31.823 0.069 0.000 0.990 44 V HN 0.778 nan 8.190 nan 0.000 0.430 45 T N 2.501 117.045 114.554 -0.016 0.000 2.864 45 T HA 0.941 5.290 4.350 -0.001 0.000 0.289 45 T C -0.345 174.356 174.700 0.002 0.000 1.082 45 T CA 0.202 62.288 62.100 -0.024 0.000 1.009 45 T CB 1.983 70.806 68.868 -0.075 0.000 1.234 45 T HN 1.544 nan 8.240 nan 0.000 0.526 46 G N 0.092 108.896 108.800 0.007 0.000 2.337 46 G HA2 0.286 4.245 3.960 -0.001 0.000 0.310 46 G HA3 0.286 4.245 3.960 -0.001 0.000 0.310 46 G C 0.521 175.432 174.900 0.018 0.000 1.534 46 G CA 0.571 45.682 45.100 0.018 0.000 0.982 46 G HN 1.049 nan 8.290 nan 0.000 0.672 47 T N -1.875 112.690 114.554 0.018 0.000 2.942 47 T HA 0.194 4.544 4.350 -0.001 0.000 0.265 47 T C 0.792 175.502 174.700 0.017 0.000 1.062 47 T CA 1.314 63.423 62.100 0.015 0.000 1.139 47 T CB -0.028 68.846 68.868 0.011 0.000 0.883 47 T HN 0.507 nan 8.240 nan 0.000 0.468 48 N N -0.326 118.383 118.700 0.015 0.000 2.416 48 N HA 0.482 5.221 4.740 -0.001 0.000 0.276 48 N C 0.582 176.110 175.510 0.030 0.000 1.261 48 N CA 0.017 53.077 53.050 0.016 0.000 0.790 48 N CB 1.714 40.185 38.487 -0.027 0.000 1.554 48 N HN 0.345 nan 8.380 nan 0.000 0.481 49 G N 0.535 109.368 108.800 0.055 0.000 2.175 49 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.265 49 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.265 49 G C 0.894 175.797 174.900 0.005 0.000 0.979 49 G CA 1.456 46.589 45.100 0.054 0.000 0.663 49 G HN 0.720 nan 8.290 nan 0.000 0.533 50 K N -0.537 119.874 120.400 0.018 0.000 2.228 50 K HA 0.319 4.638 4.320 -0.001 0.000 0.202 50 K C 2.503 179.080 176.600 -0.039 0.000 1.051 50 K CA 1.136 57.421 56.287 -0.002 0.000 0.960 50 K CB -0.316 32.196 32.500 0.021 0.000 0.743 50 K HN 0.385 nan 8.250 nan 0.000 0.458 51 G N 0.767 109.568 108.800 0.001 0.000 2.408 51 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.215 51 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.215 51 G C 1.596 176.084 174.900 -0.688 0.000 1.156 51 G CA 0.580 45.661 45.100 -0.032 0.000 0.793 51 G HN 0.353 nan 8.290 nan 0.000 0.535 52 S N 0.363 115.704 115.700 -0.599 0.000 2.387 52 S HA 0.117 4.586 4.470 -0.001 0.000 0.226 52 S C 2.685 177.001 174.600 -0.473 0.000 1.026 52 S CA 1.431 59.144 58.200 -0.811 0.000 0.972 52 S CB -0.300 62.706 63.200 -0.324 0.000 0.814 52 S HN 0.492 nan 8.310 nan 0.000 0.477 53 A N 1.292 123.948 122.820 -0.272 0.000 1.872 53 A HA 0.265 4.585 4.320 -0.001 0.000 0.214 53 A C 2.405 179.892 177.584 -0.162 0.000 1.187 53 A CA 1.628 53.565 52.037 -0.167 0.000 0.614 53 A CB -1.328 17.618 19.000 -0.090 0.000 0.826 53 A HN 0.634 nan 8.150 nan 0.000 0.442 54 A N 0.293 123.009 122.820 -0.173 0.000 1.940 54 A HA -0.239 4.080 4.320 -0.001 0.000 0.219 54 A C 1.950 179.446 177.584 -0.147 0.000 1.176 54 A CA 2.238 54.197 52.037 -0.131 0.000 0.631 54 A CB -0.760 18.186 19.000 -0.090 0.000 0.814 54 A HN 0.639 nan 8.150 nan 0.000 0.446 55 N N -0.046 118.498 118.700 -0.261 0.000 2.216 55 N HA 0.001 4.741 4.740 -0.001 0.000 0.183 55 N C 1.658 177.183 175.510 0.025 0.000 1.017 55 N CA 1.690 54.656 53.050 -0.140 0.000 0.861 55 N CB -0.323 37.887 38.487 -0.462 0.000 0.986 55 N HN 0.323 nan 8.380 nan 0.000 0.428 56 A N 0.276 123.057 122.820 -0.065 0.000 1.929 56 A HA 0.045 4.365 4.320 -0.001 0.000 0.216 56 A C 2.251 179.843 177.584 0.014 0.000 1.176 56 A CA 0.816 52.853 52.037 -0.000 0.000 0.628 56 A CB -0.619 18.340 19.000 -0.068 0.000 0.816 56 A HN 0.365 nan 8.150 nan 0.000 0.444 57 I N -0.216 120.333 120.570 -0.035 0.000 2.252 57 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 57 I C 2.929 179.020 176.117 -0.043 0.000 1.102 57 I CA 1.025 62.296 61.300 -0.048 0.000 1.385 57 I CB -0.229 37.726 38.000 -0.074 0.000 1.064 57 I HN 0.348 nan 8.210 nan 0.000 0.414 58 A N -0.154 122.645 122.820 -0.035 0.000 1.898 58 A HA -0.229 4.090 4.320 -0.001 0.000 0.216 58 A C 2.230 179.843 177.584 0.048 0.000 1.181 58 A CA 1.456 53.472 52.037 -0.035 0.000 0.620 58 A CB -0.811 18.151 19.000 -0.063 0.000 0.819 58 A HN 0.388 nan 8.150 nan 0.000 0.442 59 H N -0.784 118.350 119.070 0.106 0.000 2.389 59 H HA -0.043 4.512 4.556 -0.001 0.000 0.299 59 H C 2.246 177.574 175.328 -0.001 0.000 1.081 59 H CA 1.713 57.766 56.048 0.009 0.000 1.345 59 H CB -0.148 29.562 29.762 -0.085 0.000 1.393 59 H HN 0.274 nan 8.280 nan 0.000 0.520 60 V N 0.795 120.780 119.914 0.119 0.000 2.488 60 V HA -0.163 3.956 4.120 -0.001 0.000 0.246 60 V C 2.680 178.820 176.094 0.078 0.000 1.046 60 V CA 0.941 63.281 62.300 0.067 0.000 1.053 60 V CB -0.320 31.517 31.823 0.024 0.000 0.679 60 V HN 0.261 nan 8.190 nan 0.000 0.458 61 L N -0.567 120.687 121.223 0.051 0.000 2.156 61 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 61 L C 2.445 179.350 176.870 0.059 0.000 1.095 61 L CA 1.291 56.158 54.840 0.045 0.000 0.770 61 L CB -0.390 41.615 42.059 -0.090 0.000 0.914 61 L HN 0.373 nan 8.230 nan 0.000 0.439 62 E N 0.170 120.401 120.200 0.051 0.000 2.107 62 E HA -0.136 4.214 4.350 -0.001 0.000 0.191 62 E C 2.206 178.866 176.600 0.101 0.000 0.982 62 E CA 0.960 57.397 56.400 0.063 0.000 0.809 62 E CB -0.040 29.709 29.700 0.081 0.000 0.756 62 E HN 0.446 nan 8.360 nan 0.000 0.459 63 A N 0.938 123.824 122.820 0.110 0.000 2.119 63 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 63 A C 2.119 179.774 177.584 0.117 0.000 1.153 63 A CA 1.316 53.413 52.037 0.099 0.000 0.692 63 A CB -0.271 18.775 19.000 0.076 0.000 0.799 63 A HN 0.269 nan 8.150 nan 0.000 0.458 64 S N -2.100 113.709 115.700 0.182 0.000 2.558 64 S HA 0.393 4.862 4.470 -0.001 0.000 0.217 64 S C 1.235 176.065 174.600 0.383 0.000 0.975 64 S CA 0.976 59.334 58.200 0.264 0.000 0.912 64 S CB -0.115 63.348 63.200 0.437 0.000 0.776 64 S HN 1.820 nan 8.310 nan 0.000 0.526 65 G N 0.545 109.520 108.800 0.291 0.000 2.135 65 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.183 65 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.183 65 G C -0.307 174.717 174.900 0.208 0.000 1.004 65 G CA -0.058 45.207 45.100 0.274 0.000 0.677 65 G HN 0.491 nan 8.290 nan 0.000 0.512 66 L N 0.620 121.884 121.223 0.069 0.000 2.344 66 L HA 0.650 4.989 4.340 -0.001 0.000 0.272 66 L C 0.555 177.354 176.870 -0.119 0.000 1.035 66 L CA -0.859 53.887 54.840 -0.158 0.000 0.807 66 L CB 1.863 43.714 42.059 -0.348 0.000 1.237 66 L HN 0.064 nan 8.230 nan 0.000 0.442 67 T N 2.081 116.538 114.554 -0.161 0.000 2.727 67 T HA 0.342 4.692 4.350 -0.001 0.000 0.298 67 T C -0.191 174.386 174.700 -0.204 0.000 0.942 67 T CA -0.304 61.711 62.100 -0.141 0.000 0.997 67 T CB 0.511 69.298 68.868 -0.135 0.000 0.917 67 T HN 0.173 nan 8.240 nan 0.000 0.487 68 V N 3.549 123.349 119.914 -0.190 0.000 2.370 68 V HA 0.623 4.742 4.120 -0.001 0.000 0.283 68 V C 0.928 176.831 176.094 -0.318 0.000 1.023 68 V CA -0.951 61.188 62.300 -0.268 0.000 0.857 68 V CB 1.539 33.225 31.823 -0.228 0.000 0.985 68 V HN 0.932 nan 8.190 nan 0.000 0.443 69 G N 3.816 112.304 108.800 -0.520 0.000 2.395 69 G HA2 0.572 4.531 3.960 -0.001 0.000 0.283 69 G HA3 0.572 4.531 3.960 -0.001 0.000 0.283 69 G C -1.196 173.323 174.900 -0.634 0.000 1.178 69 G CA -0.293 44.304 45.100 -0.839 0.000 0.837 69 G HN 0.585 nan 8.290 nan 0.000 0.518 70 L N 2.074 123.131 121.223 -0.276 0.000 2.441 70 L HA 0.548 4.888 4.340 -0.001 0.000 0.270 70 L C -1.855 175.176 176.870 0.268 0.000 0.973 70 L CA -1.173 53.626 54.840 -0.067 0.000 0.842 70 L CB 1.792 43.738 42.059 -0.188 0.000 1.239 70 L HN 0.503 nan 8.230 nan 0.000 0.406 71 Y N 4.617 125.002 120.300 0.141 0.000 2.356 71 Y HA 0.740 5.289 4.550 -0.001 0.000 0.334 71 Y C -0.267 175.710 175.900 0.129 0.000 0.958 71 Y CA -0.470 57.733 58.100 0.172 0.000 1.196 71 Y CB 1.076 39.638 38.460 0.171 0.000 1.137 71 Y HN 0.793 nan 8.280 nan 0.000 0.485 72 T N 0.756 115.270 114.554 -0.067 0.000 2.831 72 T HA 0.793 5.142 4.350 -0.001 0.000 0.287 72 T C -0.893 173.744 174.700 -0.105 0.000 1.070 72 T CA -1.149 60.914 62.100 -0.062 0.000 1.010 72 T CB 1.849 70.821 68.868 0.174 0.000 1.264 72 T HN 0.456 nan 8.240 nan 0.000 0.532 73 S N 1.148 116.848 115.700 0.001 0.000 2.543 73 S HA 0.717 5.186 4.470 -0.001 0.000 0.273 73 S C -2.858 171.759 174.600 0.028 0.000 1.152 73 S CA -0.883 57.326 58.200 0.014 0.000 0.910 73 S CB 1.428 64.630 63.200 0.003 0.000 1.105 73 S HN 0.842 nan 8.310 nan 0.000 0.465 74 P HA 0.592 nan 4.420 nan 0.000 0.325 74 P C -0.727 176.555 177.300 -0.029 0.000 1.298 74 P CA -0.727 62.336 63.100 -0.062 0.000 0.771 74 P CB 0.298 31.868 31.700 -0.216 0.000 1.389 75 F N -1.397 118.537 119.950 -0.027 0.000 2.380 75 F HA 0.465 4.992 4.527 -0.001 0.000 0.321 75 F C 1.014 176.780 175.800 -0.056 0.000 1.103 75 F CA -0.641 57.335 58.000 -0.040 0.000 1.067 75 F CB -0.067 38.928 39.000 -0.009 0.000 1.265 75 F HN -0.040 nan 8.300 nan 0.000 0.517 76 I N 0.565 121.215 120.570 0.134 0.000 3.366 76 I HA -0.000 4.169 4.170 -0.001 0.000 0.267 76 I C 1.694 177.901 176.117 0.150 0.000 1.149 76 I CA 0.597 61.897 61.300 -0.000 0.000 1.436 76 I CB -0.308 37.629 38.000 -0.104 0.000 1.379 76 I HN 0.644 nan 8.210 nan 0.000 0.460 77 M N 0.153 119.879 119.600 0.209 0.000 2.557 77 M HA 0.154 4.634 4.480 -0.001 0.000 0.262 77 M C 0.998 177.449 176.300 0.252 0.000 1.168 77 M CA 0.981 56.394 55.300 0.187 0.000 1.194 77 M CB -0.215 32.444 32.600 0.099 0.000 1.311 77 M HN 0.011 nan 8.290 nan 0.000 0.489 78 R N -1.208 119.411 120.500 0.197 0.000 2.808 78 R HA 0.253 4.593 4.340 -0.001 0.000 0.272 78 R C 0.250 176.335 176.300 -0.357 0.000 0.995 78 R CA -0.482 55.618 56.100 0.000 0.000 0.917 78 R CB 2.148 32.468 30.300 0.033 0.000 1.217 78 R HN -0.051 nan 8.270 nan 0.000 0.471 79 F N 1.995 121.435 119.950 -0.850 0.000 2.154 79 F HA -0.226 4.301 4.527 -0.001 0.000 0.301 79 F C 1.278 176.903 175.800 -0.292 0.000 1.087 79 F CA 2.019 59.458 58.000 -0.936 0.000 1.274 79 F CB 0.026 38.727 39.000 -0.497 0.000 1.009 79 F HN 0.569 nan 8.300 nan 0.000 0.485 80 N N 0.635 119.263 118.700 -0.119 0.000 2.430 80 N HA -0.169 4.571 4.740 -0.001 0.000 0.186 80 N C 1.395 176.852 175.510 -0.088 0.000 1.032 80 N CA 1.354 54.357 53.050 -0.079 0.000 0.893 80 N CB -0.450 38.048 38.487 0.018 0.000 0.957 80 N HN 0.520 nan 8.380 nan 0.000 0.442 81 E N 0.213 120.373 120.200 -0.066 0.000 2.347 81 E HA -0.024 4.325 4.350 -0.001 0.000 0.196 81 E C 1.490 178.110 176.600 0.034 0.000 1.008 81 E CA 0.333 56.748 56.400 0.023 0.000 0.852 81 E CB 0.059 29.813 29.700 0.090 0.000 0.783 81 E HN 0.414 nan 8.360 nan 0.000 0.505 82 R N 0.318 120.787 120.500 -0.052 0.000 2.189 82 R HA 0.056 4.396 4.340 -0.001 0.000 0.218 82 R C 0.657 177.035 176.300 0.131 0.000 1.074 82 R CA 0.685 56.780 56.100 -0.008 0.000 0.991 82 R CB 0.129 30.343 30.300 -0.144 0.000 0.883 82 R HN 0.117 nan 8.270 nan 0.000 0.457 83 I N 1.253 121.865 120.570 0.069 0.000 2.448 83 I HA 0.288 4.458 4.170 -0.001 0.000 0.281 83 I C -0.604 175.615 176.117 0.171 0.000 1.027 83 I CA -0.266 61.124 61.300 0.151 0.000 1.111 83 I CB 1.606 39.575 38.000 -0.052 0.000 1.236 83 I HN -0.102 nan 8.210 nan 0.000 0.452 84 M N 6.332 126.077 119.600 0.241 0.000 2.602 84 M HA 0.625 5.105 4.480 -0.001 0.000 0.312 84 M C -0.983 175.414 176.300 0.161 0.000 1.181 84 M CA -0.612 54.773 55.300 0.142 0.000 0.910 84 M CB 3.213 35.799 32.600 -0.023 0.000 1.723 84 M HN 0.348 nan 8.290 nan 0.000 0.459 85 I N 2.253 122.887 120.570 0.107 0.000 2.468 85 I HA 0.216 4.385 4.170 -0.001 0.000 0.284 85 I C -0.910 175.209 176.117 0.002 0.000 1.038 85 I CA -0.377 60.945 61.300 0.037 0.000 1.083 85 I CB 1.799 39.844 38.000 0.075 0.000 1.223 85 I HN 0.750 nan 8.210 nan 0.000 0.443 86 D N 4.855 125.230 120.400 -0.041 0.000 2.800 86 D HA -0.234 4.406 4.640 -0.001 0.000 0.232 86 D C 0.381 176.761 176.300 0.133 0.000 1.137 86 D CA 1.194 55.215 54.000 0.035 0.000 0.718 86 D CB -1.194 39.628 40.800 0.037 0.000 1.084 86 D HN 0.878 nan 8.370 nan 0.000 0.432 87 H N -2.530 116.526 119.070 -0.023 0.000 3.109 87 H HA -0.160 4.396 4.556 -0.001 0.000 0.245 87 H C -0.120 175.243 175.328 0.060 0.000 1.187 87 H CA 1.565 57.619 56.048 0.010 0.000 1.136 87 H CB -0.571 29.184 29.762 -0.012 0.000 1.243 87 H HN 0.195 nan 8.280 nan 0.000 0.328 88 E N 0.684 120.948 120.200 0.106 0.000 2.158 88 E HA 0.330 4.679 4.350 -0.001 0.000 0.271 88 E C -2.425 174.226 176.600 0.085 0.000 0.911 88 E CA -2.072 54.386 56.400 0.097 0.000 0.767 88 E CB 1.542 31.293 29.700 0.086 0.000 1.120 88 E HN 0.089 nan 8.360 nan 0.000 0.405 89 P HA 0.193 nan 4.420 nan 0.000 0.275 89 P C 0.173 177.500 177.300 0.046 0.000 1.228 89 P CA -0.414 62.718 63.100 0.053 0.000 0.786 89 P CB 0.594 32.314 31.700 0.035 0.000 0.927 90 I N 4.362 124.944 120.570 0.020 0.000 2.752 90 I HA 0.065 4.235 4.170 -0.001 0.000 0.286 90 I C -2.180 173.909 176.117 -0.046 0.000 1.180 90 I CA -1.769 59.502 61.300 -0.048 0.000 1.404 90 I CB 0.131 37.969 38.000 -0.271 0.000 1.389 90 I HN 0.225 nan 8.210 nan 0.000 0.549 91 P HA 0.082 nan 4.420 nan 0.000 0.268 91 P C -0.073 177.200 177.300 -0.044 0.000 1.204 91 P CA -0.062 63.021 63.100 -0.029 0.000 0.768 91 P CB 0.562 32.266 31.700 0.007 0.000 0.842 92 D N 2.694 123.033 120.400 -0.101 0.000 2.157 92 D HA -0.245 4.394 4.640 -0.001 0.000 0.191 92 D C 1.895 178.215 176.300 0.034 0.000 1.004 92 D CA 2.347 56.273 54.000 -0.124 0.000 0.854 92 D CB -0.723 39.843 40.800 -0.389 0.000 0.936 92 D HN 0.436 nan 8.370 nan 0.000 0.446 93 A N 0.394 123.219 122.820 0.008 0.000 1.968 93 A HA 0.112 4.431 4.320 -0.001 0.000 0.217 93 A C 2.248 179.865 177.584 0.056 0.000 1.169 93 A CA 1.844 53.906 52.037 0.042 0.000 0.638 93 A CB -0.474 18.542 19.000 0.027 0.000 0.812 93 A HN 0.246 nan 8.150 nan 0.000 0.446 94 A N -0.778 122.063 122.820 0.035 0.000 1.970 94 A HA 0.121 4.440 4.320 -0.001 0.000 0.216 94 A C 2.010 179.580 177.584 -0.023 0.000 1.170 94 A CA 1.426 53.480 52.037 0.029 0.000 0.645 94 A CB -0.403 18.613 19.000 0.026 0.000 0.816 94 A HN 0.548 nan 8.150 nan 0.000 0.447 95 L N -0.390 120.825 121.223 -0.013 0.000 2.109 95 L HA -0.010 4.330 4.340 -0.001 0.000 0.207 95 L C 2.288 179.223 176.870 0.109 0.000 1.086 95 L CA 1.497 56.359 54.840 0.036 0.000 0.760 95 L CB -0.418 41.732 42.059 0.152 0.000 0.910 95 L HN 0.128 nan 8.230 nan 0.000 0.437 96 V N 0.151 120.141 119.914 0.127 0.000 2.358 96 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 96 V C 2.362 178.519 176.094 0.106 0.000 1.047 96 V CA 1.712 64.083 62.300 0.119 0.000 1.035 96 V CB -0.713 31.179 31.823 0.115 0.000 0.658 96 V HN 0.501 nan 8.190 nan 0.000 0.452 97 N N 0.556 119.323 118.700 0.112 0.000 2.106 97 N HA -0.073 4.666 4.740 -0.001 0.000 0.188 97 N C 1.880 177.493 175.510 0.171 0.000 1.029 97 N CA 1.675 54.807 53.050 0.138 0.000 0.848 97 N CB -0.529 38.048 38.487 0.149 0.000 1.007 97 N HN 0.456 nan 8.380 nan 0.000 0.423 98 A N 0.546 123.474 122.820 0.180 0.000 1.930 98 A HA -0.045 4.274 4.320 -0.001 0.000 0.217 98 A C 2.468 180.096 177.584 0.073 0.000 1.175 98 A CA 1.110 53.257 52.037 0.184 0.000 0.627 98 A CB -0.665 18.466 19.000 0.218 0.000 0.815 98 A HN 0.112 nan 8.150 nan 0.000 0.443 99 V N -0.361 119.635 119.914 0.136 0.000 2.427 99 V HA -0.180 3.939 4.120 -0.001 0.000 0.248 99 V C 2.976 179.216 176.094 0.242 0.000 1.051 99 V CA 1.724 64.181 62.300 0.262 0.000 1.048 99 V CB -0.878 31.135 31.823 0.318 0.000 0.666 99 V HN 0.602 nan 8.190 nan 0.000 0.456 100 A N -0.970 121.931 122.820 0.134 0.000 1.968 100 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 100 A C 2.059 179.674 177.584 0.052 0.000 1.169 100 A CA 1.562 53.643 52.037 0.073 0.000 0.638 100 A CB -0.567 18.471 19.000 0.063 0.000 0.812 100 A HN 0.509 nan 8.150 nan 0.000 0.446 101 F N 0.268 120.142 119.950 -0.127 0.000 2.163 101 F HA -0.070 4.457 4.527 -0.001 0.000 0.297 101 F C 2.173 177.780 175.800 -0.321 0.000 1.094 101 F CA 1.662 59.496 58.000 -0.277 0.000 1.290 101 F CB 0.057 38.727 39.000 -0.550 0.000 1.017 101 F HN 0.022 nan 8.300 nan 0.000 0.483 102 V N 0.893 120.703 119.914 -0.173 0.000 2.548 102 V HA -0.222 3.898 4.120 -0.001 0.000 0.249 102 V C 2.361 178.490 176.094 0.060 0.000 1.055 102 V CA 1.941 64.115 62.300 -0.211 0.000 1.065 102 V CB -0.815 30.730 31.823 -0.464 0.000 0.681 102 V HN 0.335 nan 8.190 nan 0.000 0.462 103 R N 1.189 121.824 120.500 0.225 0.000 2.115 103 R HA 0.003 4.342 4.340 -0.001 0.000 0.226 103 R C 2.114 178.463 176.300 0.081 0.000 1.100 103 R CA 1.549 57.830 56.100 0.302 0.000 0.980 103 R CB -0.461 29.983 30.300 0.240 0.000 0.875 103 R HN 0.373 nan 8.270 nan 0.000 0.445 104 A N 0.826 123.605 122.820 -0.068 0.000 1.929 104 A HA 0.067 4.386 4.320 -0.001 0.000 0.216 104 A C 2.379 179.858 177.584 -0.174 0.000 1.176 104 A CA 1.321 53.269 52.037 -0.149 0.000 0.628 104 A CB -0.709 18.142 19.000 -0.247 0.000 0.816 104 A HN 0.530 nan 8.150 nan 0.000 0.444 105 A N -0.706 121.967 122.820 -0.245 0.000 1.968 105 A HA 0.114 4.433 4.320 -0.001 0.000 0.217 105 A C 2.048 179.598 177.584 -0.057 0.000 1.169 105 A CA 1.469 53.381 52.037 -0.209 0.000 0.638 105 A CB -0.449 18.374 19.000 -0.296 0.000 0.812 105 A HN 0.653 nan 8.150 nan 0.000 0.446 106 L N -0.071 121.182 121.223 0.050 0.000 2.156 106 L HA -0.001 4.339 4.340 -0.001 0.000 0.208 106 L C 1.879 178.855 176.870 0.176 0.000 1.095 106 L CA 2.092 57.053 54.840 0.201 0.000 0.770 106 L CB -0.522 41.746 42.059 0.349 0.000 0.914 106 L HN 0.469 nan 8.230 nan 0.000 0.439 107 E N -0.931 119.328 120.200 0.099 0.000 2.208 107 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 107 E C 2.184 178.799 176.600 0.025 0.000 0.988 107 E CA 0.430 56.869 56.400 0.064 0.000 0.828 107 E CB 0.122 29.838 29.700 0.027 0.000 0.763 107 E HN 0.351 nan 8.360 nan 0.000 0.478 108 R N 0.152 120.646 120.500 -0.009 0.000 2.093 108 R HA 0.027 4.366 4.340 -0.001 0.000 0.224 108 R C 2.104 178.382 176.300 -0.036 0.000 1.101 108 R CA 0.668 56.747 56.100 -0.035 0.000 0.979 108 R CB 0.049 30.307 30.300 -0.070 0.000 0.877 108 R HN 0.129 nan 8.270 nan 0.000 0.441 109 L N 0.076 121.274 121.223 -0.042 0.000 2.217 109 L HA -0.121 4.218 4.340 -0.001 0.000 0.211 109 L C 1.816 178.664 176.870 -0.038 0.000 1.107 109 L CA 1.186 55.948 54.840 -0.130 0.000 0.783 109 L CB -0.189 41.689 42.059 -0.301 0.000 0.919 109 L HN 0.285 nan 8.230 nan 0.000 0.442 110 Q N -0.911 118.944 119.800 0.091 0.000 2.424 110 Q HA -0.103 4.237 4.340 -0.001 0.000 0.204 110 Q C 1.929 177.968 176.000 0.065 0.000 0.933 110 Q CA 0.336 56.220 55.803 0.135 0.000 0.929 110 Q CB 0.280 29.119 28.738 0.168 0.000 1.037 110 Q HN 0.499 nan 8.270 nan 0.000 0.511 111 Q N 0.025 119.842 119.800 0.029 0.000 2.269 111 Q HA -0.108 4.231 4.340 -0.001 0.000 0.201 111 Q C 1.363 177.366 176.000 0.005 0.000 0.946 111 Q CA 0.926 56.737 55.803 0.013 0.000 0.877 111 Q CB 0.418 29.156 28.738 -0.001 0.000 0.963 111 Q HN 0.416 nan 8.270 nan 0.000 0.472 112 Q N 0.000 119.796 119.800 -0.008 0.000 2.042 112 Q HA -0.014 4.326 4.340 -0.001 0.000 0.194 112 Q C 0.194 176.194 176.000 -0.000 0.000 0.978 112 Q CA 0.616 56.409 55.803 -0.016 0.000 0.828 112 Q CB 0.350 29.062 28.738 -0.042 0.000 0.901 112 Q HN 0.081 nan 8.270 nan 0.000 0.461 113 Q N 0.016 119.817 119.800 0.000 0.000 2.406 113 Q HA 0.336 4.675 4.340 -0.001 0.000 0.242 113 Q C 0.102 176.165 176.000 0.104 0.000 1.036 113 Q CA -0.197 55.636 55.803 0.049 0.000 0.904 113 Q CB 1.233 30.005 28.738 0.056 0.000 1.244 113 Q HN 0.411 nan 8.270 nan 0.000 0.478 114 A N 3.188 126.054 122.820 0.077 0.000 2.024 114 A HA -0.175 4.144 4.320 -0.001 0.000 0.220 114 A C 0.609 178.247 177.584 0.090 0.000 1.164 114 A CA 1.631 53.712 52.037 0.074 0.000 0.643 114 A CB 0.137 19.165 19.000 0.046 0.000 0.806 114 A HN 0.664 nan 8.150 nan 0.000 0.451 115 D N -2.124 118.340 120.400 0.106 0.000 2.559 115 D HA 0.297 4.936 4.640 -0.001 0.000 0.234 115 D C -0.460 175.915 176.300 0.125 0.000 1.226 115 D CA -0.358 53.696 54.000 0.090 0.000 0.830 115 D CB -0.093 40.742 40.800 0.059 0.000 1.028 115 D HN 0.328 nan 8.370 nan 0.000 0.492 116 F N 1.451 121.425 119.950 0.040 0.000 2.429 116 F HA 0.437 4.963 4.527 -0.001 0.000 0.348 116 F C 0.272 176.117 175.800 0.076 0.000 1.109 116 F CA 0.079 58.111 58.000 0.054 0.000 1.232 116 F CB 0.478 39.510 39.000 0.052 0.000 1.157 116 F HN -0.181 nan 8.300 nan 0.000 0.564 117 N N 2.435 120.695 118.700 -0.733 0.000 3.116 117 N HA 0.603 5.342 4.740 -0.001 0.000 0.244 117 N C -1.723 173.436 175.510 -0.584 0.000 1.485 117 N CA -0.088 52.703 53.050 -0.432 0.000 0.884 117 N CB 2.068 40.480 38.487 -0.125 0.000 1.415 117 N HN 0.507 nan 8.380 nan 0.000 0.524 118 V N -2.482 117.301 119.914 -0.219 0.000 3.165 118 V HA 0.792 4.911 4.120 -0.001 0.000 0.309 118 V C 0.456 176.515 176.094 -0.058 0.000 1.267 118 V CA -0.667 61.522 62.300 -0.186 0.000 1.067 118 V CB 0.919 32.635 31.823 -0.178 0.000 1.082 118 V HN 0.825 nan 8.190 nan 0.000 0.451 119 T N -2.710 111.812 114.554 -0.053 0.000 2.852 119 T HA 0.423 4.772 4.350 -0.001 0.000 0.281 119 T C 0.915 175.567 174.700 -0.079 0.000 0.993 119 T CA 0.605 62.717 62.100 0.021 0.000 0.933 119 T CB 1.473 70.388 68.868 0.078 0.000 1.187 119 T HN 1.045 nan 8.240 nan 0.000 0.559 120 E N -0.503 119.740 120.200 0.070 0.000 2.047 120 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 120 E C 1.674 178.364 176.600 0.149 0.000 0.987 120 E CA 0.832 57.285 56.400 0.087 0.000 0.799 120 E CB -0.228 29.604 29.700 0.220 0.000 0.752 120 E HN 0.657 nan 8.360 nan 0.000 0.449 121 F N 1.681 121.678 119.950 0.079 0.000 2.259 121 F HA -0.032 4.494 4.527 -0.001 0.000 0.298 121 F C 1.967 177.820 175.800 0.090 0.000 1.088 121 F CA 1.366 59.434 58.000 0.112 0.000 1.358 121 F CB 0.127 39.189 39.000 0.103 0.000 1.040 121 F HN 0.026 nan 8.300 nan 0.000 0.505 122 E N -0.892 119.343 120.200 0.058 0.000 2.152 122 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 122 E C 1.951 178.483 176.600 -0.114 0.000 0.983 122 E CA 1.065 57.450 56.400 -0.026 0.000 0.818 122 E CB -0.298 29.420 29.700 0.030 0.000 0.758 122 E HN 0.483 nan 8.360 nan 0.000 0.467 123 F N 0.884 120.638 119.950 -0.327 0.000 2.128 123 F HA -0.087 4.439 4.527 -0.001 0.000 0.295 123 F C 1.860 177.502 175.800 -0.264 0.000 1.100 123 F CA 1.140 58.898 58.000 -0.403 0.000 1.260 123 F CB 0.017 38.532 39.000 -0.808 0.000 1.009 123 F HN -0.089 nan 8.300 nan 0.000 0.476 124 I N -0.406 120.112 120.570 -0.086 0.000 2.252 124 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 124 I C 2.182 178.073 176.117 -0.378 0.000 1.102 124 I CA 1.739 62.971 61.300 -0.114 0.000 1.385 124 I CB -0.794 37.261 38.000 0.093 0.000 1.064 124 I HN 0.110 nan 8.210 nan 0.000 0.414 125 T N 0.657 114.911 114.554 -0.500 0.000 2.788 125 T HA -0.120 4.230 4.350 -0.001 0.000 0.268 125 T C 2.009 176.393 174.700 -0.527 0.000 1.044 125 T CA 1.371 63.057 62.100 -0.689 0.000 1.139 125 T CB -0.261 68.283 68.868 -0.539 0.000 0.867 125 T HN 0.467 nan 8.240 nan 0.000 0.454 126 A N 0.792 123.431 122.820 -0.302 0.000 1.929 126 A HA 0.148 4.467 4.320 -0.001 0.000 0.216 126 A C 2.240 179.725 177.584 -0.165 0.000 1.176 126 A CA 0.876 52.828 52.037 -0.142 0.000 0.628 126 A CB -0.684 18.223 19.000 -0.155 0.000 0.816 126 A HN 0.463 nan 8.150 nan 0.000 0.444 127 L N -0.789 120.232 121.223 -0.336 0.000 2.109 127 L HA -0.046 4.294 4.340 -0.001 0.000 0.207 127 L C 2.806 179.557 176.870 -0.198 0.000 1.086 127 L CA 1.307 55.999 54.840 -0.247 0.000 0.760 127 L CB -0.306 41.545 42.059 -0.347 0.000 0.910 127 L HN 0.369 nan 8.230 nan 0.000 0.437 128 A N -0.812 121.716 122.820 -0.488 0.000 1.877 128 A HA -0.263 4.056 4.320 -0.001 0.000 0.216 128 A C 2.002 179.105 177.584 -0.801 0.000 1.186 128 A CA 1.743 53.269 52.037 -0.851 0.000 0.620 128 A CB -1.046 17.124 19.000 -1.384 0.000 0.822 128 A HN 0.502 nan 8.150 nan 0.000 0.443 129 Y N -2.443 117.629 120.300 -0.379 0.000 2.352 129 Y HA -0.138 4.411 4.550 -0.001 0.000 0.292 129 Y C 2.051 177.957 175.900 0.010 0.000 1.136 129 Y CA 0.492 58.541 58.100 -0.084 0.000 1.227 129 Y CB -0.636 37.793 38.460 -0.053 0.000 0.991 129 Y HN 0.670 nan 8.280 nan 0.000 0.545 130 W N -1.311 119.982 121.300 -0.011 0.000 2.494 130 W HA -0.175 4.484 4.660 -0.001 0.000 0.286 130 W C 2.199 178.691 176.519 -0.045 0.000 1.218 130 W CA 1.084 58.418 57.345 -0.018 0.000 1.313 130 W CB -0.741 28.707 29.460 -0.020 0.000 1.105 130 W HN 0.095 nan 8.180 nan 0.000 0.561 131 Y N -0.065 120.131 120.300 -0.173 0.000 2.242 131 Y HA -0.184 4.366 4.550 -0.001 0.000 0.291 131 Y C 1.963 177.697 175.900 -0.277 0.000 1.137 131 Y CA 1.837 59.742 58.100 -0.326 0.000 1.181 131 Y CB -1.023 37.275 38.460 -0.270 0.000 0.989 131 Y HN -0.101 nan 8.280 nan 0.000 0.527 132 F N 0.019 119.838 119.950 -0.218 0.000 2.234 132 F HA -0.112 4.414 4.527 -0.001 0.000 0.299 132 F C 2.303 177.921 175.800 -0.304 0.000 1.087 132 F CA 1.045 58.890 58.000 -0.257 0.000 1.340 132 F CB -0.620 38.336 39.000 -0.073 0.000 1.031 132 F HN -0.007 nan 8.300 nan 0.000 0.500 133 R N 0.007 120.428 120.500 -0.130 0.000 2.127 133 R HA -0.060 4.279 4.340 -0.001 0.000 0.217 133 R C 2.132 178.206 176.300 -0.377 0.000 1.074 133 R CA 0.569 56.538 56.100 -0.219 0.000 0.991 133 R CB -0.804 29.391 30.300 -0.175 0.000 0.895 133 R HN 0.400 nan 8.270 nan 0.000 0.450 134 Q N 0.550 119.987 119.800 -0.604 0.000 2.083 134 Q HA -0.082 4.258 4.340 -0.001 0.000 0.198 134 Q C 1.372 177.083 176.000 -0.481 0.000 0.969 134 Q CA 1.074 56.471 55.803 -0.675 0.000 0.838 134 Q CB 0.240 28.381 28.738 -0.995 0.000 0.900 134 Q HN 0.037 nan 8.270 nan 0.000 0.436 135 R N 0.405 120.591 120.500 -0.522 0.000 2.275 135 R HA 0.052 4.391 4.340 -0.001 0.000 0.199 135 R C 0.126 176.264 176.300 -0.271 0.000 0.989 135 R CA 0.308 56.161 56.100 -0.411 0.000 1.016 135 R CB -0.093 29.881 30.300 -0.543 0.000 0.918 135 R HN 0.407 nan 8.270 nan 0.000 0.473 136 Q N 0.534 120.183 119.800 -0.252 0.000 2.459 136 Q HA -0.117 4.222 4.340 -0.001 0.000 0.322 136 Q C -0.092 175.796 176.000 -0.187 0.000 1.427 136 Q CA 0.472 56.156 55.803 -0.198 0.000 0.861 136 Q CB -1.665 26.971 28.738 -0.170 0.000 1.137 136 Q HN 0.282 nan 8.270 nan 0.000 0.394 137 V N -2.843 116.950 119.914 -0.202 0.000 3.051 137 V HA 0.114 4.233 4.120 -0.001 0.000 0.306 137 V C 1.194 177.138 176.094 -0.250 0.000 1.083 137 V CA 0.126 62.288 62.300 -0.230 0.000 1.104 137 V CB 1.252 32.901 31.823 -0.290 0.000 1.027 137 V HN 0.252 nan 8.190 nan 0.000 0.483 138 D N 1.051 121.295 120.400 -0.261 0.000 2.183 138 D HA 0.092 4.731 4.640 -0.001 0.000 0.203 138 D C 0.426 176.558 176.300 -0.280 0.000 0.969 138 D CA 1.550 55.391 54.000 -0.265 0.000 0.842 138 D CB 0.845 41.457 40.800 -0.313 0.000 0.957 138 D HN 0.469 nan 8.370 nan 0.000 0.484 139 V N -0.742 118.960 119.914 -0.353 0.000 3.147 139 V HA 0.603 4.722 4.120 -0.001 0.000 0.299 139 V C -1.921 173.887 176.094 -0.478 0.000 1.302 139 V CA -0.812 61.236 62.300 -0.420 0.000 1.015 139 V CB 2.203 33.710 31.823 -0.527 0.000 1.086 139 V HN 0.046 nan 8.190 nan 0.000 0.437 140 A N 4.601 127.140 122.820 -0.468 0.000 2.330 140 A HA 0.814 5.133 4.320 -0.001 0.000 0.313 140 A C -1.061 176.403 177.584 -0.200 0.000 1.124 140 A CA -0.506 51.248 52.037 -0.472 0.000 0.774 140 A CB 1.696 20.448 19.000 -0.412 0.000 1.198 140 A HN 1.123 nan 8.150 nan 0.000 0.465 141 V N 3.822 123.609 119.914 -0.211 0.000 2.368 141 V HA 0.271 4.390 4.120 -0.001 0.000 0.266 141 V C -0.450 175.680 176.094 0.059 0.000 1.045 141 V CA 0.057 62.313 62.300 -0.074 0.000 0.899 141 V CB 0.528 32.281 31.823 -0.117 0.000 1.006 141 V HN 0.681 nan 8.190 nan 0.000 0.470 142 I N 4.597 125.258 120.570 0.152 0.000 2.328 142 I HA 0.305 4.474 4.170 -0.001 0.000 0.287 142 I C 0.350 176.622 176.117 0.258 0.000 1.012 142 I CA 0.013 61.462 61.300 0.248 0.000 1.195 142 I CB 1.480 39.622 38.000 0.237 0.000 1.350 142 I HN 0.698 nan 8.210 nan 0.000 0.464 143 E N 6.337 126.646 120.200 0.181 0.000 2.259 143 E HA 0.336 4.686 4.350 -0.001 0.000 0.281 143 E C -0.964 175.733 176.600 0.162 0.000 1.027 143 E CA -0.646 55.830 56.400 0.126 0.000 0.838 143 E CB 1.241 30.971 29.700 0.051 0.000 1.066 143 E HN 0.331 nan 8.360 nan 0.000 0.401 144 V N 4.533 124.545 119.914 0.162 0.000 2.585 144 V HA 0.194 4.313 4.120 -0.001 0.000 0.296 144 V C 1.078 177.224 176.094 0.087 0.000 1.035 144 V CA 0.666 63.066 62.300 0.167 0.000 1.084 144 V CB 1.052 32.907 31.823 0.054 0.000 0.953 144 V HN 0.840 nan 8.190 nan 0.000 0.483 152 S N 0.277 116.209 115.700 0.387 0.000 2.524 152 S HA -0.043 4.427 4.470 -0.001 0.000 0.216 152 S C 1.906 176.687 174.600 0.301 0.000 0.987 152 S CA 0.744 59.174 58.200 0.384 0.000 0.909 152 S CB 0.352 63.826 63.200 0.456 0.000 0.781 152 S HN 0.635 nan 8.310 nan 0.000 0.521 153 T N -0.529 114.237 114.554 0.354 0.000 3.081 153 T HA 0.104 4.453 4.350 -0.001 0.000 0.255 153 T C 0.790 175.619 174.700 0.216 0.000 1.113 153 T CA 0.127 62.419 62.100 0.321 0.000 1.082 153 T CB -0.433 68.680 68.868 0.409 0.000 0.939 153 T HN 0.084 nan 8.240 nan 0.000 0.506 154 N N 2.311 121.098 118.700 0.145 0.000 2.971 154 N HA 0.175 4.915 4.740 -0.001 0.000 0.294 154 N C 0.431 175.713 175.510 -0.380 0.000 1.210 154 N CA -0.072 52.987 53.050 0.015 0.000 1.157 154 N CB 0.227 38.761 38.487 0.080 0.000 1.450 154 N HN 0.510 nan 8.380 nan 0.000 0.527 155 V N -0.290 119.469 119.914 -0.258 0.000 3.415 155 V HA 0.343 4.462 4.120 -0.001 0.000 0.315 155 V C 0.347 176.265 176.094 -0.293 0.000 1.516 155 V CA -0.523 61.606 62.300 -0.285 0.000 1.122 155 V CB -1.154 30.530 31.823 -0.232 0.000 0.988 155 V HN 0.217 nan 8.190 nan 0.000 0.474 156 I N -2.584 117.803 120.570 -0.305 0.000 2.957 156 I HA 0.850 5.020 4.170 -0.001 0.000 0.310 156 I C -0.443 175.584 176.117 -0.150 0.000 1.063 156 I CA -0.666 60.413 61.300 -0.368 0.000 1.033 156 I CB 2.376 39.926 38.000 -0.749 0.000 1.230 156 I HN -0.122 nan 8.210 nan 0.000 0.447 157 T N 4.586 119.100 114.554 -0.067 0.000 2.821 157 T HA 0.478 4.827 4.350 -0.001 0.000 0.307 157 T C -2.344 172.412 174.700 0.093 0.000 1.034 157 T CA -0.926 61.192 62.100 0.029 0.000 0.953 157 T CB 1.012 69.904 68.868 0.039 0.000 0.968 157 T HN 0.537 nan 8.240 nan 0.000 0.462 158 P HA 0.348 nan 4.420 nan 0.000 0.279 158 P C 0.696 178.093 177.300 0.162 0.000 1.276 158 P CA -0.510 62.696 63.100 0.177 0.000 0.801 158 P CB 1.132 32.948 31.700 0.194 0.000 1.127 159 V N -0.549 119.476 119.914 0.186 0.000 2.649 159 V HA 0.034 4.153 4.120 -0.001 0.000 0.248 159 V C 1.194 177.385 176.094 0.161 0.000 1.054 159 V CA 1.030 63.431 62.300 0.169 0.000 1.073 159 V CB 0.269 32.244 31.823 0.253 0.000 0.699 159 V HN 0.464 nan 8.190 nan 0.000 0.463 160 V N -0.978 119.044 119.914 0.179 0.000 2.969 160 V HA 0.598 4.717 4.120 -0.001 0.000 0.304 160 V C -1.108 175.080 176.094 0.158 0.000 1.192 160 V CA -0.297 62.096 62.300 0.156 0.000 0.962 160 V CB 2.634 34.551 31.823 0.157 0.000 1.045 160 V HN 0.217 nan 8.190 nan 0.000 0.428 161 S N 4.033 119.817 115.700 0.140 0.000 2.549 161 S HA 0.863 5.332 4.470 -0.001 0.000 0.297 161 S C -0.791 173.875 174.600 0.109 0.000 1.115 161 S CA -0.606 57.673 58.200 0.132 0.000 1.059 161 S CB 1.807 65.065 63.200 0.097 0.000 1.046 161 S HN 0.816 nan 8.310 nan 0.000 0.506 162 V N 3.011 122.979 119.914 0.089 0.000 2.588 162 V HA 0.499 4.618 4.120 -0.001 0.000 0.304 162 V C -0.814 175.316 176.094 0.060 0.000 1.042 162 V CA -0.572 61.780 62.300 0.086 0.000 0.877 162 V CB 1.606 33.473 31.823 0.072 0.000 0.996 162 V HN 0.787 nan 8.190 nan 0.000 0.425 163 L N 4.697 125.970 121.223 0.084 0.000 2.401 163 L HA 0.346 4.685 4.340 -0.001 0.000 0.263 163 L C 1.475 178.401 176.870 0.093 0.000 1.004 163 L CA -0.066 54.812 54.840 0.063 0.000 0.881 163 L CB 1.893 43.982 42.059 0.050 0.000 1.219 163 L HN 0.945 nan 8.230 nan 0.000 0.441 164 T N 0.351 114.945 114.554 0.068 0.000 2.701 164 T HA 0.004 4.353 4.350 -0.001 0.000 0.263 164 T C 0.629 175.367 174.700 0.064 0.000 1.040 164 T CA 0.750 62.889 62.100 0.065 0.000 1.147 164 T CB 0.168 69.054 68.868 0.031 0.000 0.865 164 T HN 0.426 nan 8.240 nan 0.000 0.426 165 E N -1.017 119.213 120.200 0.050 0.000 2.390 165 E HA 0.571 4.920 4.350 -0.001 0.000 0.280 165 E C -2.159 174.463 176.600 0.037 0.000 0.992 165 E CA -0.806 55.622 56.400 0.047 0.000 0.790 165 E CB 2.296 32.013 29.700 0.029 0.000 1.248 165 E HN 0.064 nan 8.360 nan 0.000 0.447 166 V N 2.420 122.357 119.914 0.038 0.000 2.385 166 V HA 0.760 4.879 4.120 -0.001 0.000 0.277 166 V C -0.222 175.886 176.094 0.025 0.000 1.012 166 V CA -0.365 61.952 62.300 0.029 0.000 0.832 166 V CB 1.067 32.908 31.823 0.030 0.000 1.028 166 V HN 0.780 nan 8.190 nan 0.000 0.436 167 A N 4.568 127.396 122.820 0.014 0.000 2.302 167 A HA 0.794 5.113 4.320 -0.001 0.000 0.285 167 A C -0.095 177.491 177.584 0.003 0.000 1.105 167 A CA -0.548 51.492 52.037 0.006 0.000 0.816 167 A CB 0.541 19.535 19.000 -0.010 0.000 1.067 167 A HN 0.804 nan 8.150 nan 0.000 0.489 168 L N 2.081 123.305 121.223 0.001 0.000 2.505 168 L HA 0.437 4.776 4.340 -0.001 0.000 0.279 168 L C 0.662 177.527 176.870 -0.009 0.000 1.211 168 L CA 1.012 55.852 54.840 -0.001 0.000 1.059 168 L CB -1.221 40.838 42.059 0.001 0.000 1.340 168 L HN 0.963 nan 8.230 nan 0.000 0.447 178 I N 3.181 123.753 120.570 0.003 0.000 2.145 178 I HA -0.150 4.019 4.170 -0.001 0.000 0.244 178 I C 2.576 178.687 176.117 -0.010 0.000 1.075 178 I CA 2.107 63.408 61.300 0.002 0.000 1.332 178 I CB -1.679 36.324 38.000 0.005 0.000 1.033 178 I HN 0.776 nan 8.210 nan 0.000 0.410 179 T N 1.020 115.562 114.554 -0.021 0.000 2.904 179 T HA 0.015 4.365 4.350 -0.001 0.000 0.267 179 T C 1.992 176.644 174.700 -0.079 0.000 1.059 179 T CA 1.200 63.276 62.100 -0.040 0.000 1.137 179 T CB -0.171 68.677 68.868 -0.035 0.000 0.879 179 T HN 0.466 nan 8.240 nan 0.000 0.467 180 A N 0.854 123.627 122.820 -0.079 0.000 1.968 180 A HA 0.138 4.457 4.320 -0.001 0.000 0.217 180 A C 2.179 179.658 177.584 -0.175 0.000 1.169 180 A CA 0.792 52.740 52.037 -0.149 0.000 0.638 180 A CB -0.522 18.437 19.000 -0.067 0.000 0.812 180 A HN 0.496 nan 8.150 nan 0.000 0.446 181 I N -0.462 120.097 120.570 -0.018 0.000 2.333 181 I HA -0.143 4.027 4.170 -0.001 0.000 0.246 181 I C 2.849 178.987 176.117 0.034 0.000 1.106 181 I CA 0.912 62.258 61.300 0.076 0.000 1.411 181 I CB -0.184 37.853 38.000 0.062 0.000 1.082 181 I HN 0.298 nan 8.210 nan 0.000 0.420 182 A N 0.496 123.307 122.820 -0.015 0.000 1.969 182 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 182 A C 2.249 179.803 177.584 -0.050 0.000 1.169 182 A CA 1.522 53.545 52.037 -0.024 0.000 0.635 182 A CB -0.357 18.627 19.000 -0.027 0.000 0.810 182 A HN 0.275 nan 8.150 nan 0.000 0.445 183 K N -1.431 118.905 120.400 -0.107 0.000 2.228 183 K HA -0.035 4.284 4.320 -0.001 0.000 0.202 183 K C 1.679 178.221 176.600 -0.096 0.000 1.051 183 K CA 1.130 57.338 56.287 -0.132 0.000 0.960 183 K CB -0.192 32.193 32.500 -0.191 0.000 0.743 183 K HN 0.752 nan 8.250 nan 0.000 0.458 184 H N -0.738 118.326 119.070 -0.010 0.000 2.436 184 H HA 0.018 4.574 4.556 -0.001 0.000 0.294 184 H C 1.590 176.912 175.328 -0.009 0.000 1.048 184 H CA 0.868 56.914 56.048 -0.004 0.000 1.353 184 H CB 0.395 30.156 29.762 -0.002 0.000 1.414 184 H HN -0.102 nan 8.280 nan 0.000 0.536 185 K N 0.379 120.838 120.400 0.098 0.000 2.228 185 K HA 0.105 4.424 4.320 -0.001 0.000 0.202 185 K C 1.877 178.473 176.600 -0.007 0.000 1.051 185 K CA 0.659 56.965 56.287 0.033 0.000 0.960 185 K CB 0.368 32.880 32.500 0.021 0.000 0.743 185 K HN 0.204 nan 8.250 nan 0.000 0.458 186 A N 0.058 122.868 122.820 -0.016 0.000 2.235 186 A HA 0.095 4.414 4.320 -0.001 0.000 0.208 186 A C 1.956 179.527 177.584 -0.022 0.000 1.172 186 A CA 0.988 52.999 52.037 -0.043 0.000 0.786 186 A CB -0.582 18.375 19.000 -0.072 0.000 0.804 186 A HN 0.344 nan 8.150 nan 0.000 0.479 187 G N 0.770 109.577 108.800 0.011 0.000 2.534 187 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.217 187 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.217 187 G C 1.293 176.213 174.900 0.034 0.000 1.128 187 G CA 1.044 46.169 45.100 0.040 0.000 0.784 187 G HN 0.841 nan 8.290 nan 0.000 0.542 188 I N -1.854 118.707 120.570 -0.015 0.000 3.578 188 I HA 0.366 4.535 4.170 -0.001 0.000 0.295 188 I C 0.511 176.641 176.117 0.021 0.000 1.280 188 I CA -0.200 61.078 61.300 -0.037 0.000 1.347 188 I CB 0.122 37.959 38.000 -0.270 0.000 1.051 188 I HN -0.144 nan 8.210 nan 0.000 0.460 189 I N 3.692 124.264 120.570 0.003 0.000 2.396 189 I HA 0.225 4.394 4.170 -0.001 0.000 0.289 189 I C 0.085 176.218 176.117 0.026 0.000 1.056 189 I CA 0.021 61.325 61.300 0.007 0.000 1.365 189 I CB 0.349 38.325 38.000 -0.040 0.000 1.407 189 I HN 0.139 nan 8.210 nan 0.000 0.509 190 K N 6.399 126.826 120.400 0.044 0.000 2.295 190 K HA 0.519 4.838 4.320 -0.001 0.000 0.239 190 K C -0.476 176.148 176.600 0.041 0.000 0.991 190 K CA -1.111 55.204 56.287 0.046 0.000 0.845 190 K CB 1.378 33.915 32.500 0.061 0.000 1.197 190 K HN 0.463 nan 8.250 nan 0.000 0.441 191 R N 0.408 120.929 120.500 0.036 0.000 2.483 191 R HA 0.071 4.410 4.340 -0.001 0.000 0.329 191 R C 0.922 177.245 176.300 0.039 0.000 0.961 191 R CA 1.046 57.166 56.100 0.033 0.000 1.041 191 R CB -0.636 29.681 30.300 0.029 0.000 0.930 191 R HN 1.024 nan 8.270 nan 0.000 0.413 192 G N 2.680 111.505 108.800 0.041 0.000 2.205 192 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.261 192 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.261 192 G C 0.228 175.161 174.900 0.055 0.000 0.980 192 G CA -0.317 44.810 45.100 0.046 0.000 0.632 192 G HN 0.484 nan 8.290 nan 0.000 0.533 193 I N 2.984 123.590 120.570 0.060 0.000 2.325 193 I HA 0.324 4.493 4.170 -0.001 0.000 0.291 193 I C -1.717 174.451 176.117 0.084 0.000 1.019 193 I CA -3.296 58.048 61.300 0.074 0.000 1.302 193 I CB 0.628 38.677 38.000 0.081 0.000 1.401 193 I HN -0.067 nan 8.210 nan 0.000 0.485 194 P HA 0.083 nan 4.420 nan 0.000 0.271 194 P C -0.465 176.916 177.300 0.134 0.000 1.216 194 P CA -0.036 63.137 63.100 0.122 0.000 0.776 194 P CB 1.672 33.444 31.700 0.120 0.000 0.881 195 V N 4.278 124.292 119.914 0.167 0.000 2.540 195 V HA 0.344 4.464 4.120 -0.001 0.000 0.302 195 V C -0.745 175.521 176.094 0.288 0.000 1.035 195 V CA -0.812 61.592 62.300 0.172 0.000 0.873 195 V CB 2.044 33.913 31.823 0.077 0.000 0.992 195 V HN 0.205 nan 8.190 nan 0.000 0.428 196 V N 6.602 126.666 119.914 0.251 0.000 2.384 196 V HA 0.687 4.807 4.120 -0.001 0.000 0.287 196 V C 0.371 176.673 176.094 0.347 0.000 1.020 196 V CA 0.118 62.605 62.300 0.313 0.000 0.850 196 V CB 1.650 33.571 31.823 0.164 0.000 0.987 196 V HN 1.082 nan 8.190 nan 0.000 0.436 197 T N 1.892 116.741 114.554 0.492 0.000 2.858 197 T HA 0.833 5.183 4.350 -0.001 0.000 0.285 197 T C 0.278 175.231 174.700 0.421 0.000 1.052 197 T CA -0.131 62.220 62.100 0.418 0.000 1.009 197 T CB 1.916 71.063 68.868 0.465 0.000 1.241 197 T HN 0.803 nan 8.240 nan 0.000 0.542 198 G N -0.137 108.839 108.800 0.294 0.000 2.532 198 G HA2 0.399 4.358 3.960 -0.001 0.000 0.291 198 G HA3 0.399 4.358 3.960 -0.001 0.000 0.291 198 G C -0.478 174.581 174.900 0.265 0.000 1.349 198 G CA -0.881 44.363 45.100 0.240 0.000 1.038 198 G HN 0.763 nan 8.290 nan 0.000 0.518 199 N N -0.025 118.854 118.700 0.298 0.000 2.555 199 N HA 0.226 4.966 4.740 -0.001 0.000 0.244 199 N C 0.170 175.771 175.510 0.153 0.000 1.114 199 N CA -0.165 52.998 53.050 0.189 0.000 0.963 199 N CB -0.243 38.337 38.487 0.155 0.000 1.276 199 N HN 0.280 nan 8.380 nan 0.000 0.510 200 L N 1.736 123.059 121.223 0.167 0.000 2.452 200 L HA 0.240 4.579 4.340 -0.001 0.000 0.267 200 L C 0.582 177.516 176.870 0.106 0.000 1.188 200 L CA -1.027 53.898 54.840 0.142 0.000 0.821 200 L CB 0.494 42.656 42.059 0.173 0.000 1.102 200 L HN 0.201 nan 8.230 nan 0.000 0.470 201 V N 0.152 120.114 119.914 0.079 0.000 2.715 201 V HA 0.124 4.243 4.120 -0.001 0.000 0.299 201 V C -1.374 174.755 176.094 0.059 0.000 1.054 201 V CA -1.230 61.104 62.300 0.057 0.000 1.077 201 V CB 0.170 32.017 31.823 0.040 0.000 0.972 201 V HN 0.659 nan 8.190 nan 0.000 0.484 202 P HA -0.237 nan 4.420 nan 0.000 0.222 202 P C 0.896 178.222 177.300 0.044 0.000 1.155 202 P CA 2.034 65.163 63.100 0.049 0.000 0.890 202 P CB 0.193 31.912 31.700 0.033 0.000 0.790 203 D N -1.285 119.134 120.400 0.031 0.000 2.194 203 D HA 0.018 4.657 4.640 -0.001 0.000 0.204 203 D C 2.056 178.366 176.300 0.016 0.000 0.964 203 D CA 1.284 55.295 54.000 0.019 0.000 0.846 203 D CB -0.543 40.263 40.800 0.010 0.000 0.962 203 D HN 0.128 nan 8.370 nan 0.000 0.490 204 A N 0.647 123.484 122.820 0.028 0.000 1.970 204 A HA 0.171 4.490 4.320 -0.001 0.000 0.216 204 A C 2.208 179.811 177.584 0.032 0.000 1.170 204 A CA 1.437 53.489 52.037 0.024 0.000 0.645 204 A CB -0.356 18.667 19.000 0.038 0.000 0.816 204 A HN 0.188 nan 8.150 nan 0.000 0.447 205 A N -0.108 122.762 122.820 0.084 0.000 1.968 205 A HA 0.266 4.586 4.320 -0.001 0.000 0.217 205 A C 2.380 180.028 177.584 0.107 0.000 1.169 205 A CA 1.681 53.816 52.037 0.163 0.000 0.638 205 A CB -0.723 18.413 19.000 0.226 0.000 0.812 205 A HN 0.911 nan 8.150 nan 0.000 0.446 206 A N -0.707 122.149 122.820 0.060 0.000 1.968 206 A HA 0.107 4.427 4.320 -0.001 0.000 0.217 206 A C 2.136 179.707 177.584 -0.022 0.000 1.169 206 A CA 1.496 53.552 52.037 0.033 0.000 0.638 206 A CB -0.606 18.410 19.000 0.028 0.000 0.812 206 A HN 0.315 nan 8.150 nan 0.000 0.446 207 V N -0.515 119.373 119.914 -0.043 0.000 2.453 207 V HA -0.166 3.954 4.120 -0.001 0.000 0.247 207 V C 2.513 178.523 176.094 -0.141 0.000 1.048 207 V CA 1.812 64.067 62.300 -0.075 0.000 1.049 207 V CB -0.300 31.485 31.823 -0.064 0.000 0.672 207 V HN 0.367 nan 8.190 nan 0.000 0.457 208 V N 0.183 119.971 119.914 -0.211 0.000 2.453 208 V HA -0.136 3.983 4.120 -0.001 0.000 0.247 208 V C 2.649 178.372 176.094 -0.619 0.000 1.048 208 V CA 1.673 63.708 62.300 -0.442 0.000 1.049 208 V CB -0.868 30.631 31.823 -0.541 0.000 0.672 208 V HN 0.535 nan 8.190 nan 0.000 0.457 209 A N 0.075 122.623 122.820 -0.454 0.000 1.933 209 A HA -0.061 4.258 4.320 -0.001 0.000 0.218 209 A C 2.339 179.867 177.584 -0.093 0.000 1.175 209 A CA 1.974 53.888 52.037 -0.205 0.000 0.628 209 A CB -0.561 18.504 19.000 0.109 0.000 0.814 209 A HN 0.550 nan 8.150 nan 0.000 0.444 210 A N -0.679 122.088 122.820 -0.089 0.000 2.016 210 A HA 0.039 4.358 4.320 -0.001 0.000 0.217 210 A C 2.012 179.557 177.584 -0.066 0.000 1.162 210 A CA 1.929 53.936 52.037 -0.051 0.000 0.662 210 A CB -0.236 18.741 19.000 -0.038 0.000 0.812 210 A HN 0.396 nan 8.150 nan 0.000 0.450 211 K N 0.464 120.797 120.400 -0.112 0.000 2.076 211 K HA -0.062 4.258 4.320 -0.001 0.000 0.204 211 K C 1.691 178.234 176.600 -0.095 0.000 1.051 211 K CA 1.792 58.019 56.287 -0.100 0.000 0.949 211 K CB -0.624 31.801 32.500 -0.125 0.000 0.726 211 K HN 0.432 nan 8.250 nan 0.000 0.443 212 V N -1.694 118.133 119.914 -0.145 0.000 3.041 212 V HA 0.175 4.294 4.120 -0.001 0.000 0.260 212 V C 1.915 178.004 176.094 -0.008 0.000 1.105 212 V CA 1.326 63.574 62.300 -0.087 0.000 1.125 212 V CB -0.590 31.155 31.823 -0.130 0.000 0.730 212 V HN 0.220 nan 8.190 nan 0.000 0.479 213 A N 0.346 123.162 122.820 -0.007 0.000 2.021 213 A HA 0.040 4.360 4.320 -0.001 0.000 0.216 213 A C 2.241 179.832 177.584 0.013 0.000 1.163 213 A CA 1.719 53.769 52.037 0.021 0.000 0.676 213 A CB -0.663 18.352 19.000 0.025 0.000 0.818 213 A HN 0.500 nan 8.150 nan 0.000 0.453 214 T N -0.023 114.529 114.554 -0.002 0.000 2.770 214 T HA -0.088 4.261 4.350 -0.001 0.000 0.258 214 T C 2.246 176.950 174.700 0.006 0.000 1.039 214 T CA 2.050 64.150 62.100 0.000 0.000 1.143 214 T CB -0.422 68.440 68.868 -0.009 0.000 0.866 214 T HN 0.747 nan 8.240 nan 0.000 0.428 215 T N -0.786 113.770 114.554 0.002 0.000 3.023 215 T HA 0.247 4.596 4.350 -0.001 0.000 0.266 215 T C 1.789 176.503 174.700 0.023 0.000 1.093 215 T CA 1.099 63.206 62.100 0.012 0.000 1.129 215 T CB -0.449 68.424 68.868 0.008 0.000 0.899 215 T HN 0.567 nan 8.240 nan 0.000 0.491 216 G N 0.827 109.644 108.800 0.028 0.000 2.137 216 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.237 216 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.237 216 G C 0.121 175.053 174.900 0.054 0.000 1.002 216 G CA 0.126 45.251 45.100 0.041 0.000 0.702 216 G HN 0.742 nan 8.290 nan 0.000 0.515 217 S N -0.307 115.427 115.700 0.056 0.000 2.592 217 S HA 0.432 4.901 4.470 -0.001 0.000 0.271 217 S C 0.453 175.126 174.600 0.122 0.000 1.326 217 S CA -0.224 58.023 58.200 0.077 0.000 1.024 217 S CB 1.546 64.780 63.200 0.058 0.000 0.921 217 S HN 0.591 nan 8.310 nan 0.000 0.527 218 Q N 1.433 121.315 119.800 0.137 0.000 2.288 218 Q HA 0.161 4.500 4.340 -0.001 0.000 0.258 218 Q C -1.560 174.604 176.000 0.273 0.000 0.957 218 Q CA -0.410 55.498 55.803 0.175 0.000 0.919 218 Q CB 0.536 29.354 28.738 0.133 0.000 1.185 218 Q HN 0.698 nan 8.270 nan 0.000 0.408 219 W N 6.980 128.326 121.300 0.076 0.000 2.361 219 W HA 0.424 5.083 4.660 -0.001 0.000 0.314 219 W C -2.041 174.552 176.519 0.123 0.000 1.041 219 W CA -1.139 56.262 57.345 0.094 0.000 1.241 219 W CB 0.462 29.967 29.460 0.075 0.000 1.279 219 W HN 0.569 nan 8.180 nan 0.000 0.436 220 L N 7.794 129.231 121.223 0.356 0.000 2.276 220 L HA 0.500 4.839 4.340 -0.001 0.000 0.286 220 L C 0.181 177.256 176.870 0.341 0.000 1.024 220 L CA -0.931 54.069 54.840 0.267 0.000 0.826 220 L CB 1.275 43.526 42.059 0.321 0.000 1.211 220 L HN 0.402 nan 8.230 nan 0.000 0.422 221 R N 3.180 123.669 120.500 -0.019 0.000 2.589 221 R HA 0.416 4.755 4.340 -0.001 0.000 0.293 221 R C -0.832 175.167 176.300 -0.503 0.000 0.963 221 R CA -0.570 55.443 56.100 -0.146 0.000 0.905 221 R CB 1.346 31.345 30.300 -0.501 0.000 1.144 221 R HN 0.319 nan 8.270 nan 0.000 0.459 222 F N 4.890 124.386 119.950 -0.756 0.000 2.543 222 F HA 0.123 4.649 4.527 -0.001 0.000 0.375 222 F C 0.092 175.565 175.800 -0.545 0.000 1.075 222 F CA 0.832 58.211 58.000 -1.036 0.000 1.225 222 F CB 0.276 39.002 39.000 -0.456 0.000 1.099 222 F HN 0.938 nan 8.300 nan 0.000 0.561 223 D N 2.584 122.253 120.400 -1.219 0.000 3.006 223 D HA -0.244 4.395 4.640 -0.001 0.000 0.205 223 D C 1.241 177.242 176.300 -0.497 0.000 1.075 223 D CA 1.315 54.807 54.000 -0.847 0.000 1.000 223 D CB -0.731 39.615 40.800 -0.756 0.000 1.097 223 D HN 0.816 nan 8.370 nan 0.000 0.426 224 R N -0.100 120.122 120.500 -0.463 0.000 2.789 224 R HA 0.072 4.411 4.340 -0.001 0.000 0.166 224 R C 0.955 177.108 176.300 -0.246 0.000 0.957 224 R CA 0.449 56.356 56.100 -0.322 0.000 1.084 224 R CB 0.473 30.571 30.300 -0.338 0.000 1.312 224 R HN -0.114 nan 8.270 nan 0.000 0.546 225 D N 0.208 120.478 120.400 -0.216 0.000 2.327 225 D HA 0.093 4.733 4.640 -0.001 0.000 0.205 225 D C 0.006 176.364 176.300 0.096 0.000 0.989 225 D CA 0.593 54.578 54.000 -0.025 0.000 0.873 225 D CB 0.638 41.492 40.800 0.091 0.000 0.955 225 D HN 0.143 nan 8.370 nan 0.000 0.515 226 F N 0.245 120.142 119.950 -0.089 0.000 2.631 226 F HA 0.600 5.127 4.527 -0.001 0.000 0.308 226 F C -0.683 175.041 175.800 -0.127 0.000 1.097 226 F CA -1.225 56.704 58.000 -0.119 0.000 0.952 226 F CB 1.495 40.508 39.000 0.022 0.000 1.307 226 F HN -0.207 nan 8.300 nan 0.000 0.450 227 S N 0.304 115.958 115.700 -0.076 0.000 2.636 227 S HA 0.768 5.237 4.470 -0.001 0.000 0.268 227 S C -2.081 172.588 174.600 0.114 0.000 1.159 227 S CA -0.859 57.274 58.200 -0.112 0.000 0.815 227 S CB 1.543 64.572 63.200 -0.286 0.000 1.130 227 S HN 0.972 nan 8.310 nan 0.000 0.471 228 V N 2.782 122.805 119.914 0.182 0.000 2.289 228 V HA 0.403 4.522 4.120 -0.001 0.000 0.272 228 V C -1.539 174.630 176.094 0.124 0.000 1.026 228 V CA -1.319 61.131 62.300 0.251 0.000 0.807 228 V CB 0.844 32.865 31.823 0.331 0.000 1.044 228 V HN 0.877 nan 8.190 nan 0.000 0.443 229 P HA 0.029 nan 4.420 nan 0.000 0.225 229 P C 0.203 177.532 177.300 0.049 0.000 1.156 229 P CA 0.637 63.755 63.100 0.030 0.000 0.787 229 P CB 0.679 32.381 31.700 0.003 0.000 0.802 230 K N -0.387 120.068 120.400 0.091 0.000 2.468 230 K HA 0.724 5.043 4.320 -0.001 0.000 0.252 230 K C -1.379 175.306 176.600 0.141 0.000 0.932 230 K CA -0.508 55.829 56.287 0.084 0.000 0.794 230 K CB 2.708 35.243 32.500 0.059 0.000 1.241 230 K HN -0.105 nan 8.250 nan 0.000 0.428 231 A N 2.771 125.655 122.820 0.108 0.000 2.513 231 A HA 0.654 4.973 4.320 -0.001 0.000 0.296 231 A C -1.691 175.934 177.584 0.068 0.000 1.052 231 A CA -0.863 51.249 52.037 0.126 0.000 0.714 231 A CB 1.172 20.227 19.000 0.090 0.000 1.279 231 A HN 0.662 nan 8.150 nan 0.000 0.397 232 K N 2.111 122.554 120.400 0.071 0.000 2.556 232 K HA 0.687 5.006 4.320 -0.001 0.000 0.274 232 K C -1.754 174.873 176.600 0.045 0.000 0.966 232 K CA -0.842 55.468 56.287 0.039 0.000 0.865 232 K CB 1.500 34.019 32.500 0.031 0.000 1.444 232 K HN 0.600 nan 8.250 nan 0.000 0.433 233 L N 2.028 123.261 121.223 0.017 0.000 2.426 233 L HA 0.223 4.563 4.340 -0.001 0.000 0.271 233 L C -0.429 176.499 176.870 0.097 0.000 1.169 233 L CA 0.345 55.188 54.840 0.005 0.000 0.836 233 L CB 0.361 42.385 42.059 -0.059 0.000 1.112 233 L HN 0.775 nan 8.230 nan 0.000 0.465 234 H N 4.776 123.829 119.070 -0.029 0.000 3.059 234 H HA 0.365 4.920 4.556 -0.001 0.000 0.302 234 H C 0.113 175.450 175.328 0.014 0.000 1.264 234 H CA 0.192 56.239 56.048 -0.002 0.000 1.615 234 H CB 0.477 30.246 29.762 0.011 0.000 1.795 234 H HN 0.852 nan 8.280 nan 0.000 0.556 235 G N 3.660 112.353 108.800 -0.179 0.000 2.514 235 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.265 235 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.265 235 G C -0.430 174.467 174.900 -0.005 0.000 1.150 235 G CA 0.063 45.085 45.100 -0.129 0.000 0.959 235 G HN 0.568 nan 8.290 nan 0.000 0.556 236 W N 3.545 124.775 121.300 -0.116 0.000 2.024 236 W HA 0.553 5.212 4.660 -0.001 0.000 0.318 236 W C 0.495 176.983 176.519 -0.052 0.000 0.817 236 W CA 0.551 57.852 57.345 -0.074 0.000 1.745 236 W CB -0.329 29.106 29.460 -0.042 0.000 1.940 236 W HN 1.550 nan 8.180 nan 0.000 0.346 237 G N 2.318 111.042 108.800 -0.126 0.000 2.315 237 G HA2 0.196 4.155 3.960 -0.001 0.000 0.294 237 G HA3 0.196 4.155 3.960 -0.001 0.000 0.294 237 G C -1.995 172.873 174.900 -0.053 0.000 1.300 237 G CA -0.888 44.166 45.100 -0.077 0.000 0.843 237 G HN 0.160 nan 8.290 nan 0.000 0.527 238 Q N -0.731 119.080 119.800 0.018 0.000 2.394 238 Q HA 0.620 4.959 4.340 -0.001 0.000 0.273 238 Q C -0.334 175.798 176.000 0.220 0.000 1.089 238 Q CA -0.927 54.925 55.803 0.082 0.000 0.812 238 Q CB 3.138 31.879 28.738 0.005 0.000 1.353 238 Q HN 0.640 nan 8.270 nan 0.000 0.438 239 R N 2.517 123.143 120.500 0.210 0.000 2.338 239 R HA 0.653 4.993 4.340 -0.001 0.000 0.317 239 R C -1.438 175.005 176.300 0.238 0.000 0.968 239 R CA -0.234 55.968 56.100 0.171 0.000 0.849 239 R CB 0.646 30.970 30.300 0.041 0.000 1.128 239 R HN 0.597 nan 8.270 nan 0.000 0.448 240 F N -0.632 119.327 119.950 0.015 0.000 2.685 240 F HA 0.588 5.114 4.527 -0.001 0.000 0.315 240 F C -1.592 174.239 175.800 0.052 0.000 1.126 240 F CA -0.990 57.030 58.000 0.032 0.000 0.950 240 F CB 1.799 40.825 39.000 0.044 0.000 1.360 240 F HN 0.253 nan 8.300 nan 0.000 0.469 241 T N 1.686 116.330 114.554 0.150 0.000 2.812 241 T HA 0.369 4.719 4.350 -0.001 0.000 0.282 241 T C -1.946 172.910 174.700 0.259 0.000 0.990 241 T CA -0.354 61.787 62.100 0.069 0.000 0.960 241 T CB 0.766 69.671 68.868 0.060 0.000 0.948 241 T HN 0.675 nan 8.240 nan 0.000 0.438 242 Y N 2.454 122.803 120.300 0.082 0.000 2.361 242 Y HA 0.647 5.196 4.550 -0.001 0.000 0.332 242 Y C -0.042 175.930 175.900 0.121 0.000 1.101 242 Y CA -0.840 57.373 58.100 0.190 0.000 1.137 242 Y CB 1.098 39.666 38.460 0.180 0.000 1.207 242 Y HN 0.603 nan 8.280 nan 0.000 0.463 243 E N 4.258 124.181 120.200 -0.462 0.000 2.314 243 E HA 0.307 4.657 4.350 -0.001 0.000 0.272 243 E C -1.726 174.544 176.600 -0.550 0.000 0.884 243 E CA -0.708 55.464 56.400 -0.379 0.000 0.753 243 E CB 1.614 31.217 29.700 -0.161 0.000 1.213 243 E HN 0.863 nan 8.360 nan 0.000 0.432 244 D N 1.030 121.248 120.400 -0.304 0.000 3.225 244 D HA -0.045 4.594 4.640 -0.001 0.000 0.294 244 D C 0.676 176.956 176.300 -0.034 0.000 1.306 244 D CA -0.289 53.633 54.000 -0.129 0.000 1.019 244 D CB -0.214 40.573 40.800 -0.021 0.000 1.344 244 D HN 0.474 nan 8.370 nan 0.000 0.615 245 Q N -0.708 119.102 119.800 0.017 0.000 2.389 245 Q HA 0.026 4.366 4.340 -0.001 0.000 0.204 245 Q C -0.157 175.856 176.000 0.021 0.000 0.944 245 Q CA 1.066 56.878 55.803 0.015 0.000 0.908 245 Q CB -0.105 28.650 28.738 0.028 0.000 1.002 245 Q HN 0.281 nan 8.270 nan 0.000 0.493 246 D N 0.514 120.937 120.400 0.038 0.000 2.350 246 D HA 0.224 4.864 4.640 -0.001 0.000 0.213 246 D C 0.824 177.143 176.300 0.033 0.000 1.031 246 D CA 1.132 55.156 54.000 0.040 0.000 0.861 246 D CB 1.052 41.888 40.800 0.061 0.000 0.926 246 D HN 0.456 nan 8.370 nan 0.000 0.520 247 G N 0.224 109.038 108.800 0.023 0.000 2.280 247 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.277 247 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.277 247 G C -1.213 173.697 174.900 0.016 0.000 1.288 247 G CA -1.054 44.054 45.100 0.013 0.000 1.075 247 G HN 0.114 nan 8.290 nan 0.000 0.480 248 R N -0.756 119.758 120.500 0.024 0.000 2.711 248 R HA 0.746 5.085 4.340 -0.001 0.000 0.284 248 R C -0.717 175.624 176.300 0.068 0.000 0.968 248 R CA -0.821 55.303 56.100 0.038 0.000 0.924 248 R CB 1.928 32.234 30.300 0.010 0.000 1.162 248 R HN 0.405 nan 8.270 nan 0.000 0.465 249 I N 1.988 122.623 120.570 0.108 0.000 2.495 249 I HA 0.157 4.327 4.170 -0.001 0.000 0.277 249 I C -0.170 175.946 176.117 -0.002 0.000 1.045 249 I CA -0.471 60.863 61.300 0.057 0.000 1.135 249 I CB 1.627 39.673 38.000 0.076 0.000 1.241 249 I HN 0.664 nan 8.210 nan 0.000 0.469 250 S N 2.889 118.570 115.700 -0.032 0.000 2.646 250 S HA 0.398 4.868 4.470 -0.001 0.000 0.276 250 S C 0.045 174.579 174.600 -0.109 0.000 1.222 250 S CA -0.604 57.560 58.200 -0.061 0.000 1.014 250 S CB 1.330 64.509 63.200 -0.036 0.000 0.991 250 S HN 0.647 nan 8.310 nan 0.000 0.533 251 D N -0.012 120.309 120.400 -0.132 0.000 2.699 251 D HA -0.122 4.517 4.640 -0.001 0.000 0.239 251 D C -0.732 175.446 176.300 -0.203 0.000 1.136 251 D CA 0.622 54.536 54.000 -0.144 0.000 0.668 251 D CB -1.471 39.269 40.800 -0.099 0.000 1.060 251 D HN 0.572 nan 8.370 nan 0.000 0.429 252 L N 0.132 121.122 121.223 -0.388 0.000 2.375 252 L HA 0.369 4.708 4.340 -0.001 0.000 0.271 252 L C 0.899 177.540 176.870 -0.382 0.000 1.107 252 L CA -0.009 54.537 54.840 -0.489 0.000 0.806 252 L CB 1.040 42.564 42.059 -0.892 0.000 1.146 252 L HN -0.065 nan 8.230 nan 0.000 0.447 253 E N 1.123 121.239 120.200 -0.141 0.000 2.248 253 E HA 0.570 4.920 4.350 -0.001 0.000 0.267 253 E C -1.558 175.097 176.600 0.092 0.000 0.877 253 E CA -0.421 56.005 56.400 0.044 0.000 0.759 253 E CB 2.783 32.518 29.700 0.058 0.000 1.182 253 E HN 0.236 nan 8.360 nan 0.000 0.418 254 V N 4.312 124.318 119.914 0.154 0.000 2.876 254 V HA 0.599 4.719 4.120 -0.001 0.000 0.312 254 V C -2.464 173.626 176.094 -0.008 0.000 1.085 254 V CA -2.328 60.007 62.300 0.058 0.000 0.945 254 V CB 2.478 34.360 31.823 0.098 0.000 1.017 254 V HN 0.616 nan 8.190 nan 0.000 0.428 255 P HA 0.354 nan 4.420 nan 0.000 0.211 255 P C -1.036 176.274 177.300 0.017 0.000 1.856 255 P CA 0.011 63.084 63.100 -0.045 0.000 0.962 255 P CB -0.284 31.305 31.700 -0.186 0.000 1.785 256 L N -0.096 121.106 121.223 -0.035 0.000 2.408 256 L HA 0.512 4.852 4.340 -0.001 0.000 0.268 256 L C -0.038 176.721 176.870 -0.186 0.000 0.986 256 L CA -1.208 53.599 54.840 -0.055 0.000 0.820 256 L CB 2.765 44.787 42.059 -0.062 0.000 1.303 256 L HN -0.242 nan 8.230 nan 0.000 0.411 257 V N 0.791 120.546 119.914 -0.265 0.000 2.713 257 V HA 0.957 5.077 4.120 -0.001 0.000 0.307 257 V C 0.379 176.260 176.094 -0.356 0.000 1.052 257 V CA -0.439 61.636 62.300 -0.376 0.000 0.967 257 V CB 1.508 32.950 31.823 -0.635 0.000 1.019 257 V HN 0.985 nan 8.190 nan 0.000 0.459 258 G N 2.001 110.588 108.800 -0.355 0.000 3.014 258 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.683 258 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.683 258 G C -0.368 174.242 174.900 -0.483 0.000 1.271 258 G CA -0.309 44.529 45.100 -0.436 0.000 0.843 258 G HN 0.647 nan 8.290 nan 0.000 0.612 259 D N 0.753 121.014 120.400 -0.233 0.000 2.264 259 D HA -0.082 4.557 4.640 -0.001 0.000 0.208 259 D C 2.100 178.329 176.300 -0.119 0.000 0.966 259 D CA 1.997 55.915 54.000 -0.137 0.000 0.864 259 D CB -0.046 40.743 40.800 -0.018 0.000 0.933 259 D HN 0.761 nan 8.370 nan 0.000 0.499 260 Y N 0.460 120.723 120.300 -0.062 0.000 2.439 260 Y HA 0.067 4.616 4.550 -0.001 0.000 0.292 260 Y C 1.952 177.782 175.900 -0.117 0.000 1.130 260 Y CA 0.434 58.491 58.100 -0.072 0.000 1.254 260 Y CB -0.572 37.863 38.460 -0.042 0.000 1.000 260 Y HN -0.179 nan 8.280 nan 0.000 0.554 261 Q N 0.962 120.443 119.800 -0.531 0.000 2.436 261 Q HA -0.125 4.214 4.340 -0.001 0.000 0.209 261 Q C 1.703 177.482 176.000 -0.368 0.000 0.965 261 Q CA 1.006 56.565 55.803 -0.407 0.000 0.910 261 Q CB -0.128 28.323 28.738 -0.479 0.000 0.980 261 Q HN 0.744 nan 8.270 nan 0.000 0.491 262 Q N 0.480 120.062 119.800 -0.363 0.000 2.123 262 Q HA -0.157 4.183 4.340 -0.001 0.000 0.199 262 Q C 1.989 177.798 176.000 -0.319 0.000 0.966 262 Q CA 1.507 57.065 55.803 -0.408 0.000 0.845 262 Q CB 0.020 28.621 28.738 -0.228 0.000 0.907 262 Q HN 0.321 nan 8.270 nan 0.000 0.439 263 R N -0.119 120.173 120.500 -0.348 0.000 2.153 263 R HA 0.024 4.363 4.340 -0.001 0.000 0.218 263 R C 1.199 177.273 176.300 -0.377 0.000 1.072 263 R CA 1.655 57.363 56.100 -0.655 0.000 0.990 263 R CB -0.440 29.223 30.300 -1.062 0.000 0.889 263 R HN 0.205 nan 8.270 nan 0.000 0.452 264 N N -0.173 118.392 118.700 -0.224 0.000 2.216 264 N HA -0.037 4.703 4.740 -0.001 0.000 0.183 264 N C 1.258 176.695 175.510 -0.121 0.000 1.017 264 N CA 1.043 54.011 53.050 -0.136 0.000 0.861 264 N CB -0.019 38.406 38.487 -0.104 0.000 0.986 264 N HN 0.099 nan 8.380 nan 0.000 0.428 265 M N 0.608 120.115 119.600 -0.156 0.000 2.236 265 M HA 0.089 4.568 4.480 -0.001 0.000 0.266 265 M C 2.209 178.509 176.300 0.001 0.000 1.070 265 M CA 0.734 55.975 55.300 -0.098 0.000 1.137 265 M CB -1.115 31.373 32.600 -0.185 0.000 1.378 265 M HN 0.133 nan 8.290 nan 0.000 0.426 266 A N -0.060 122.802 122.820 0.070 0.000 1.929 266 A HA -0.060 4.259 4.320 -0.001 0.000 0.216 266 A C 2.285 180.008 177.584 0.233 0.000 1.176 266 A CA 1.088 53.343 52.037 0.363 0.000 0.628 266 A CB -0.699 18.666 19.000 0.609 0.000 0.816 266 A HN 0.418 nan 8.150 nan 0.000 0.444 267 I N -0.451 120.203 120.570 0.140 0.000 2.286 267 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 267 I C 2.911 178.971 176.117 -0.095 0.000 1.104 267 I CA 0.923 62.245 61.300 0.037 0.000 1.397 267 I CB -0.175 37.879 38.000 0.090 0.000 1.072 267 I HN 0.358 nan 8.210 nan 0.000 0.417 268 A N 0.760 123.534 122.820 -0.076 0.000 1.930 268 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 268 A C 2.235 179.746 177.584 -0.122 0.000 1.175 268 A CA 1.396 53.381 52.037 -0.088 0.000 0.627 268 A CB -0.674 18.280 19.000 -0.077 0.000 0.815 268 A HN 0.364 nan 8.150 nan 0.000 0.443 269 I N -1.005 119.450 120.570 -0.191 0.000 2.233 269 I HA -0.235 3.935 4.170 -0.001 0.000 0.243 269 I C 2.716 178.656 176.117 -0.295 0.000 1.093 269 I CA 1.663 62.767 61.300 -0.326 0.000 1.380 269 I CB -0.178 37.392 38.000 -0.716 0.000 1.067 269 I HN 0.400 nan 8.210 nan 0.000 0.413 270 Q N 0.590 120.207 119.800 -0.306 0.000 2.119 270 Q HA -0.166 4.173 4.340 -0.001 0.000 0.201 270 Q C 2.045 177.955 176.000 -0.150 0.000 0.972 270 Q CA 2.247 57.889 55.803 -0.268 0.000 0.847 270 Q CB -0.315 27.932 28.738 -0.818 0.000 0.903 270 Q HN 0.376 nan 8.270 nan 0.000 0.433 271 T N 0.103 114.580 114.554 -0.128 0.000 2.777 271 T HA -0.068 4.281 4.350 -0.001 0.000 0.266 271 T C 1.718 176.442 174.700 0.039 0.000 1.040 271 T CA 1.257 63.343 62.100 -0.023 0.000 1.141 271 T CB -0.536 68.321 68.868 -0.018 0.000 0.868 271 T HN 0.463 nan 8.240 nan 0.000 0.444 272 A N 1.625 124.451 122.820 0.011 0.000 1.930 272 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 272 A C 2.244 179.900 177.584 0.120 0.000 1.175 272 A CA 1.374 53.452 52.037 0.067 0.000 0.627 272 A CB -0.355 18.653 19.000 0.014 0.000 0.815 272 A HN 0.425 nan 8.150 nan 0.000 0.443 273 K N -0.627 119.806 120.400 0.055 0.000 2.155 273 K HA 0.029 4.348 4.320 -0.001 0.000 0.203 273 K C 1.711 178.357 176.600 0.078 0.000 1.052 273 K CA 1.070 57.395 56.287 0.064 0.000 0.948 273 K CB -0.114 32.411 32.500 0.042 0.000 0.728 273 K HN 0.299 nan 8.250 nan 0.000 0.448 274 V N 0.467 120.429 119.914 0.080 0.000 2.591 274 V HA -0.204 3.915 4.120 -0.001 0.000 0.249 274 V C 1.856 178.009 176.094 0.098 0.000 1.053 274 V CA 1.252 63.602 62.300 0.083 0.000 1.068 274 V CB -0.402 31.470 31.823 0.082 0.000 0.689 274 V HN 0.268 nan 8.190 nan 0.000 0.462 275 Y N 1.625 121.945 120.300 0.033 0.000 2.133 275 Y HA -0.167 4.382 4.550 -0.001 0.000 0.287 275 Y C 2.411 178.346 175.900 0.058 0.000 1.134 275 Y CA 1.659 59.776 58.100 0.029 0.000 1.133 275 Y CB -0.574 37.888 38.460 0.003 0.000 0.987 275 Y HN 0.145 nan 8.280 nan 0.000 0.502 276 A N 0.208 123.066 122.820 0.064 0.000 1.978 276 A HA -0.209 4.110 4.320 -0.001 0.000 0.220 276 A C 2.284 179.882 177.584 0.022 0.000 1.170 276 A CA 1.941 54.038 52.037 0.101 0.000 0.636 276 A CB -0.674 18.468 19.000 0.235 0.000 0.810 276 A HN 0.516 nan 8.150 nan 0.000 0.448 277 K N -1.484 118.919 120.400 0.006 0.000 2.167 277 K HA -0.090 4.229 4.320 -0.001 0.000 0.203 277 K C 2.134 178.715 176.600 -0.030 0.000 1.052 277 K CA 1.078 57.365 56.287 -0.000 0.000 0.956 277 K CB -0.003 32.508 32.500 0.019 0.000 0.735 277 K HN 0.321 nan 8.250 nan 0.000 0.451 278 Q N -0.445 119.312 119.800 -0.072 0.000 2.245 278 Q HA -0.038 4.301 4.340 -0.001 0.000 0.201 278 Q C 1.449 177.368 176.000 -0.135 0.000 0.955 278 Q CA 1.448 57.198 55.803 -0.089 0.000 0.870 278 Q CB 0.311 28.993 28.738 -0.093 0.000 0.945 278 Q HN 0.425 nan 8.270 nan 0.000 0.461 279 T N -4.233 110.191 114.554 -0.216 0.000 3.054 279 T HA 0.227 4.576 4.350 -0.001 0.000 0.255 279 T C -0.110 174.561 174.700 -0.050 0.000 1.035 279 T CA 0.196 62.173 62.100 -0.204 0.000 0.941 279 T CB 0.300 68.900 68.868 -0.447 0.000 1.026 279 T HN 0.024 nan 8.240 nan 0.000 0.533 280 E N 0.252 120.445 120.200 -0.010 0.000 2.513 280 E HA -0.130 4.219 4.350 -0.001 0.000 0.257 280 E C -0.732 175.938 176.600 0.117 0.000 1.098 280 E CA 0.450 56.872 56.400 0.036 0.000 0.752 280 E CB -1.914 27.797 29.700 0.018 0.000 1.324 280 E HN 0.834 nan 8.360 nan 0.000 0.403 281 W N 1.406 122.651 121.300 -0.092 0.000 2.438 281 W HA 0.440 5.099 4.660 -0.001 0.000 0.324 281 W C -2.452 174.048 176.519 -0.031 0.000 1.119 281 W CA -2.115 55.197 57.345 -0.055 0.000 1.221 281 W CB 1.239 30.668 29.460 -0.052 0.000 1.253 281 W HN -0.073 nan 8.180 nan 0.000 0.555 282 P HA 0.217 nan 4.420 nan 0.000 0.287 282 P C -1.338 175.678 177.300 -0.473 0.000 1.281 282 P CA -0.307 62.498 63.100 -0.491 0.000 0.781 282 P CB 1.781 33.173 31.700 -0.512 0.000 0.903 283 L N 4.029 125.148 121.223 -0.174 0.000 2.404 283 L HA 0.449 4.789 4.340 -0.001 0.000 0.272 283 L C 0.179 177.021 176.870 -0.045 0.000 0.980 283 L CA -0.047 54.762 54.840 -0.051 0.000 0.836 283 L CB 1.685 43.788 42.059 0.073 0.000 1.238 283 L HN 0.470 nan 8.230 nan 0.000 0.408 284 T N 1.637 116.163 114.554 -0.048 0.000 2.897 284 T HA 0.588 4.937 4.350 -0.001 0.000 0.278 284 T C -2.174 172.512 174.700 -0.024 0.000 0.981 284 T CA -1.769 60.307 62.100 -0.039 0.000 0.973 284 T CB 1.376 70.215 68.868 -0.049 0.000 1.092 284 T HN 0.389 nan 8.240 nan 0.000 0.543 285 P HA 0.049 nan 4.420 nan 0.000 0.225 285 P C 1.651 178.931 177.300 -0.034 0.000 1.156 285 P CA 0.430 63.514 63.100 -0.027 0.000 0.787 285 P CB 0.095 31.783 31.700 -0.019 0.000 0.802 286 Q N -0.019 119.764 119.800 -0.028 0.000 2.119 286 Q HA -0.091 4.248 4.340 -0.001 0.000 0.201 286 Q C 1.683 177.673 176.000 -0.017 0.000 0.972 286 Q CA 1.627 57.415 55.803 -0.025 0.000 0.847 286 Q CB -1.014 27.711 28.738 -0.023 0.000 0.903 286 Q HN 0.389 nan 8.270 nan 0.000 0.433 287 N N -0.636 118.058 118.700 -0.009 0.000 2.188 287 N HA -0.045 4.694 4.740 -0.001 0.000 0.184 287 N C 1.816 177.330 175.510 0.006 0.000 1.018 287 N CA 0.898 53.955 53.050 0.013 0.000 0.858 287 N CB 0.013 38.520 38.487 0.034 0.000 0.989 287 N HN 0.197 nan 8.380 nan 0.000 0.426 288 I N 0.688 121.248 120.570 -0.016 0.000 2.353 288 I HA -0.182 3.987 4.170 -0.001 0.000 0.248 288 I C 2.550 178.634 176.117 -0.054 0.000 1.119 288 I CA 0.849 62.123 61.300 -0.042 0.000 1.417 288 I CB -0.126 37.828 38.000 -0.077 0.000 1.078 288 I HN 0.098 nan 8.210 nan 0.000 0.421 289 R N 0.437 120.903 120.500 -0.056 0.000 2.066 289 R HA -0.190 4.149 4.340 -0.001 0.000 0.232 289 R C 2.405 178.677 176.300 -0.047 0.000 1.131 289 R CA 1.449 57.510 56.100 -0.065 0.000 0.955 289 R CB -0.147 30.118 30.300 -0.058 0.000 0.851 289 R HN 0.369 nan 8.270 nan 0.000 0.432 290 Q N -0.841 118.941 119.800 -0.030 0.000 2.123 290 Q HA -0.084 4.255 4.340 -0.001 0.000 0.199 290 Q C 1.772 177.754 176.000 -0.030 0.000 0.966 290 Q CA 1.577 57.368 55.803 -0.021 0.000 0.845 290 Q CB -0.007 28.730 28.738 -0.003 0.000 0.907 290 Q HN 0.454 nan 8.270 nan 0.000 0.439 291 G N 0.545 109.335 108.800 -0.016 0.000 2.448 291 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.218 291 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.218 291 G C 1.232 176.095 174.900 -0.062 0.000 1.135 291 G CA 0.157 45.254 45.100 -0.006 0.000 0.784 291 G HN 0.251 nan 8.290 nan 0.000 0.543 292 L N 0.959 122.147 121.223 -0.057 0.000 2.240 292 L HA 0.322 4.661 4.340 -0.001 0.000 0.211 292 L C 3.002 179.809 176.870 -0.105 0.000 1.106 292 L CA 1.097 55.903 54.840 -0.057 0.000 0.793 292 L CB -0.723 41.334 42.059 -0.003 0.000 0.927 292 L HN 0.265 nan 8.230 nan 0.000 0.446 293 A N -0.858 121.899 122.820 -0.106 0.000 1.968 293 A HA 0.033 4.352 4.320 -0.001 0.000 0.217 293 A C 2.240 179.713 177.584 -0.186 0.000 1.169 293 A CA 1.280 53.251 52.037 -0.110 0.000 0.638 293 A CB -0.472 18.497 19.000 -0.052 0.000 0.812 293 A HN 0.321 nan 8.150 nan 0.000 0.446 294 A N -0.625 122.045 122.820 -0.250 0.000 2.251 294 A HA 0.273 4.592 4.320 -0.001 0.000 0.209 294 A C 1.281 178.422 177.584 -0.738 0.000 1.187 294 A CA 0.505 52.320 52.037 -0.370 0.000 0.823 294 A CB -0.361 18.406 19.000 -0.388 0.000 0.846 294 A HN 0.246 nan 8.150 nan 0.000 0.486 295 S N 2.055 117.405 115.700 -0.583 0.000 3.870 295 S HA 0.075 4.544 4.470 -0.001 0.000 0.198 295 S C -0.141 174.363 174.600 -0.161 0.000 1.336 295 S CA -0.228 57.757 58.200 -0.358 0.000 1.049 295 S CB -0.868 62.242 63.200 -0.149 0.000 1.412 295 S HN 0.538 nan 8.310 nan 0.000 0.448 296 H N 0.772 119.859 119.070 0.028 0.000 2.610 296 H HA 0.112 4.667 4.556 -0.001 0.000 0.336 296 H C -0.489 175.077 175.328 0.396 0.000 1.087 296 H CA -0.010 56.145 56.048 0.177 0.000 1.405 296 H CB 0.710 30.546 29.762 0.122 0.000 1.460 296 H HN 0.586 nan 8.280 nan 0.000 0.538 297 W N 5.721 127.142 121.300 0.202 0.000 2.521 297 W HA 0.214 4.873 4.660 -0.001 0.000 0.310 297 W C -2.878 173.735 176.519 0.155 0.000 1.000 297 W CA -2.037 55.410 57.345 0.169 0.000 1.353 297 W CB 1.754 31.292 29.460 0.130 0.000 1.276 297 W HN 0.441 nan 8.180 nan 0.000 0.417 298 P HA 0.048 nan 4.420 nan 0.000 0.265 298 P C 0.257 177.428 177.300 -0.215 0.000 1.193 298 P CA 1.343 64.376 63.100 -0.112 0.000 0.765 298 P CB 1.116 32.736 31.700 -0.134 0.000 0.823 299 A N 2.031 124.796 122.820 -0.091 0.000 2.887 299 A HA -0.240 4.080 4.320 -0.001 0.000 0.257 299 A C 0.373 177.937 177.584 -0.033 0.000 1.372 299 A CA 0.897 52.885 52.037 -0.082 0.000 0.879 299 A CB -2.274 16.644 19.000 -0.137 0.000 1.082 299 A HN 0.531 nan 8.150 nan 0.000 0.703 300 R N -1.384 119.142 120.500 0.042 0.000 2.494 300 R HA 0.641 4.980 4.340 -0.001 0.000 0.284 300 R C 0.315 176.743 176.300 0.214 0.000 1.525 300 R CA -0.039 56.145 56.100 0.139 0.000 1.460 300 R CB 0.171 30.606 30.300 0.225 0.000 1.134 300 R HN 1.000 nan 8.270 nan 0.000 0.592 301 L N 0.721 122.072 121.223 0.214 0.000 3.548 301 L HA -0.250 4.090 4.340 -0.001 0.000 0.443 301 L C -0.408 176.762 176.870 0.500 0.000 1.286 301 L CA 0.750 55.780 54.840 0.316 0.000 0.863 301 L CB -0.346 41.859 42.059 0.244 0.000 1.734 301 L HN 0.600 nan 8.230 nan 0.000 0.873 302 E N 1.314 121.703 120.200 0.316 0.000 2.200 302 E HA 0.247 4.596 4.350 -0.001 0.000 0.283 302 E C 0.031 176.649 176.600 0.030 0.000 1.015 302 E CA -0.823 55.722 56.400 0.242 0.000 0.819 302 E CB 0.953 30.722 29.700 0.115 0.000 1.081 302 E HN 0.244 nan 8.360 nan 0.000 0.397 303 K N 6.007 126.214 120.400 -0.323 0.000 2.285 303 K HA 0.154 4.474 4.320 -0.001 0.000 0.286 303 K C 0.808 177.212 176.600 -0.326 0.000 1.072 303 K CA -0.218 55.699 56.287 -0.617 0.000 0.913 303 K CB 0.376 32.035 32.500 -1.402 0.000 1.067 303 K HN 0.697 nan 8.250 nan 0.000 0.479 304 I N -0.024 120.427 120.570 -0.199 0.000 3.941 304 I HA 0.203 4.372 4.170 -0.001 0.000 0.321 304 I C 0.162 176.211 176.117 -0.113 0.000 1.284 304 I CA -0.435 60.787 61.300 -0.130 0.000 1.226 304 I CB 0.789 38.738 38.000 -0.086 0.000 1.045 304 I HN 0.318 nan 8.210 nan 0.000 0.420 305 S N 0.200 115.823 115.700 -0.129 0.000 2.572 305 S HA 0.285 4.754 4.470 -0.001 0.000 0.274 305 S C -0.306 174.236 174.600 -0.096 0.000 1.150 305 S CA -0.525 57.621 58.200 -0.089 0.000 0.944 305 S CB 1.947 65.115 63.200 -0.053 0.000 1.071 305 S HN 0.267 nan 8.310 nan 0.000 0.479 306 D N 2.304 122.660 120.400 -0.075 0.000 2.144 306 D HA 0.181 4.820 4.640 -0.001 0.000 0.207 306 D C 0.073 176.357 176.300 -0.028 0.000 0.970 306 D CA 1.161 55.126 54.000 -0.058 0.000 0.853 306 D CB 0.449 41.221 40.800 -0.046 0.000 1.007 306 D HN 0.510 nan 8.370 nan 0.000 0.469 307 T N 2.258 116.800 114.554 -0.020 0.000 2.934 307 T HA 0.391 4.740 4.350 -0.001 0.000 0.328 307 T C -2.416 172.280 174.700 -0.007 0.000 1.068 307 T CA -1.137 60.959 62.100 -0.007 0.000 1.018 307 T CB 1.889 70.756 68.868 -0.002 0.000 1.009 307 T HN 0.052 nan 8.240 nan 0.000 0.471 308 P HA 0.403 nan 4.420 nan 0.000 0.278 308 P C -0.523 176.769 177.300 -0.013 0.000 1.258 308 P CA -0.782 62.317 63.100 -0.003 0.000 0.811 308 P CB 1.234 32.936 31.700 0.003 0.000 1.063 309 L N 1.838 123.055 121.223 -0.010 0.000 2.385 309 L HA 0.269 4.608 4.340 -0.001 0.000 0.281 309 L C -0.197 176.650 176.870 -0.040 0.000 1.106 309 L CA -0.030 54.798 54.840 -0.019 0.000 0.856 309 L CB -0.388 41.688 42.059 0.029 0.000 1.186 309 L HN 0.246 nan 8.230 nan 0.000 0.453 310 I N 4.841 125.375 120.570 -0.060 0.000 2.466 310 I HA 0.378 4.547 4.170 -0.001 0.000 0.289 310 I C -0.828 175.236 176.117 -0.089 0.000 1.026 310 I CA -0.579 60.685 61.300 -0.060 0.000 1.078 310 I CB 2.104 40.081 38.000 -0.039 0.000 1.249 310 I HN 0.140 nan 8.210 nan 0.000 0.429 311 V N 6.781 126.663 119.914 -0.052 0.000 2.604 311 V HA 0.561 4.680 4.120 -0.001 0.000 0.305 311 V C -0.208 175.886 176.094 0.000 0.000 1.043 311 V CA -0.639 61.653 62.300 -0.013 0.000 0.888 311 V CB 2.062 33.972 31.823 0.143 0.000 0.995 311 V HN 0.582 nan 8.190 nan 0.000 0.429 312 I N 0.782 121.353 120.570 0.003 0.000 2.603 312 I HA 0.965 5.134 4.170 -0.001 0.000 0.300 312 I C -0.924 175.207 176.117 0.024 0.000 1.017 312 I CA -0.389 60.895 61.300 -0.028 0.000 1.098 312 I CB 2.126 40.073 38.000 -0.088 0.000 1.279 312 I HN 0.615 nan 8.210 nan 0.000 0.437 313 D N 2.357 122.758 120.400 0.003 0.000 2.717 313 D HA 0.555 5.194 4.640 -0.001 0.000 0.223 313 D C -0.526 175.777 176.300 0.005 0.000 1.240 313 D CA -0.554 53.469 54.000 0.038 0.000 0.801 313 D CB 2.257 43.107 40.800 0.084 0.000 1.556 313 D HN 0.906 nan 8.370 nan 0.000 0.462 314 G N 1.057 109.868 108.800 0.018 0.000 4.804 314 G HA2 0.557 4.516 3.960 -0.001 0.000 0.310 314 G HA3 0.557 4.516 3.960 -0.001 0.000 0.310 314 G C -0.168 174.790 174.900 0.096 0.000 1.389 314 G CA -0.119 44.986 45.100 0.008 0.000 1.106 314 G HN 0.555 nan 8.290 nan 0.000 0.595 315 A N 1.461 124.343 122.820 0.103 0.000 2.362 315 A HA 0.560 4.880 4.320 -0.001 0.000 0.276 315 A C 0.874 178.545 177.584 0.146 0.000 1.153 315 A CA -0.429 51.677 52.037 0.114 0.000 0.813 315 A CB 0.221 19.257 19.000 0.061 0.000 1.081 315 A HN 0.727 nan 8.150 nan 0.000 0.507 316 H N 0.673 119.732 119.070 -0.018 0.000 3.535 316 H HA 0.227 4.782 4.556 -0.001 0.000 0.260 316 H C 0.312 175.631 175.328 -0.014 0.000 1.173 316 H CA 0.534 56.572 56.048 -0.017 0.000 1.168 316 H CB -0.650 29.097 29.762 -0.024 0.000 1.568 316 H HN 0.670 nan 8.280 nan 0.000 0.602 317 N N 1.882 120.360 118.700 -0.370 0.000 2.671 317 N HA 0.308 5.048 4.740 -0.001 0.000 0.303 317 N C -2.113 173.319 175.510 -0.129 0.000 1.277 317 N CA -1.655 51.230 53.050 -0.274 0.000 0.933 317 N CB 0.580 38.857 38.487 -0.350 0.000 1.190 317 N HN -0.074 nan 8.380 nan 0.000 0.600 318 P HA 0.100 nan 4.420 nan 0.000 0.235 318 P C 0.288 177.559 177.300 -0.049 0.000 1.177 318 P CA 0.482 63.553 63.100 -0.048 0.000 0.785 318 P CB 0.433 32.112 31.700 -0.035 0.000 0.885 319 D N -0.628 119.725 120.400 -0.078 0.000 2.149 319 D HA -0.050 4.590 4.640 -0.001 0.000 0.201 319 D C 2.074 178.321 176.300 -0.088 0.000 0.972 319 D CA 1.315 55.267 54.000 -0.079 0.000 0.835 319 D CB -0.306 40.430 40.800 -0.106 0.000 0.966 319 D HN 0.070 nan 8.370 nan 0.000 0.476 320 G N 0.697 109.430 108.800 -0.112 0.000 2.403 320 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.216 320 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.216 320 G C 1.606 176.494 174.900 -0.020 0.000 1.154 320 G CA 0.062 45.108 45.100 -0.092 0.000 0.784 320 G HN 0.166 nan 8.290 nan 0.000 0.538 321 I N 1.619 122.183 120.570 -0.009 0.000 2.353 321 I HA -0.049 4.120 4.170 -0.001 0.000 0.248 321 I C 2.188 178.338 176.117 0.055 0.000 1.119 321 I CA 0.461 61.782 61.300 0.035 0.000 1.417 321 I CB -0.862 37.157 38.000 0.031 0.000 1.078 321 I HN 0.121 nan 8.210 nan 0.000 0.421 322 N N 0.737 119.453 118.700 0.027 0.000 2.270 322 N HA -0.065 4.674 4.740 -0.001 0.000 0.181 322 N C 1.892 177.430 175.510 0.047 0.000 1.016 322 N CA 1.361 54.431 53.050 0.033 0.000 0.870 322 N CB -0.082 38.411 38.487 0.010 0.000 0.979 322 N HN 0.392 nan 8.380 nan 0.000 0.431 323 G N 0.829 109.652 108.800 0.037 0.000 2.551 323 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.216 323 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.216 323 G C 1.586 176.557 174.900 0.119 0.000 1.137 323 G CA 0.059 45.199 45.100 0.068 0.000 0.798 323 G HN 0.185 nan 8.290 nan 0.000 0.536 324 L N 0.543 121.833 121.223 0.112 0.000 2.068 324 L HA 0.264 4.604 4.340 -0.001 0.000 0.204 324 L C 2.537 179.517 176.870 0.183 0.000 1.076 324 L CA 1.218 56.143 54.840 0.141 0.000 0.753 324 L CB -0.488 41.643 42.059 0.120 0.000 0.910 324 L HN 0.170 nan 8.230 nan 0.000 0.439 325 I N -0.042 120.650 120.570 0.204 0.000 2.194 325 I HA -0.352 3.817 4.170 -0.001 0.000 0.246 325 I C 2.285 178.529 176.117 0.211 0.000 1.093 325 I CA 2.076 63.544 61.300 0.280 0.000 1.355 325 I CB -0.512 37.595 38.000 0.178 0.000 1.046 325 I HN 0.538 nan 8.210 nan 0.000 0.413 326 T N -1.784 112.848 114.554 0.129 0.000 3.023 326 T HA 0.108 4.457 4.350 -0.001 0.000 0.266 326 T C 1.810 176.563 174.700 0.089 0.000 1.093 326 T CA 0.663 62.817 62.100 0.090 0.000 1.129 326 T CB -0.166 68.738 68.868 0.059 0.000 0.899 326 T HN 0.320 nan 8.240 nan 0.000 0.491 327 A N 1.278 124.159 122.820 0.103 0.000 1.970 327 A HA 0.373 4.692 4.320 -0.001 0.000 0.216 327 A C 2.313 179.937 177.584 0.067 0.000 1.170 327 A CA 0.512 52.579 52.037 0.049 0.000 0.645 327 A CB -0.651 18.381 19.000 0.053 0.000 0.816 327 A HN 0.491 nan 8.150 nan 0.000 0.447 328 L N -1.243 120.101 121.223 0.200 0.000 2.156 328 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 328 L C 2.383 179.493 176.870 0.399 0.000 1.095 328 L CA 1.060 56.116 54.840 0.359 0.000 0.770 328 L CB -0.212 42.092 42.059 0.407 0.000 0.914 328 L HN 0.194 nan 8.230 nan 0.000 0.439 329 K N 0.019 120.590 120.400 0.284 0.000 2.155 329 K HA -0.124 4.195 4.320 -0.001 0.000 0.203 329 K C 2.069 178.735 176.600 0.110 0.000 1.052 329 K CA 1.090 57.495 56.287 0.196 0.000 0.948 329 K CB -0.082 32.481 32.500 0.106 0.000 0.728 329 K HN 0.239 nan 8.250 nan 0.000 0.448 330 Q N -0.523 119.308 119.800 0.053 0.000 2.172 330 Q HA 0.018 4.358 4.340 -0.001 0.000 0.200 330 Q C 1.641 177.591 176.000 -0.083 0.000 0.964 330 Q CA 1.049 56.840 55.803 -0.019 0.000 0.855 330 Q CB 0.141 28.847 28.738 -0.053 0.000 0.918 330 Q HN 0.209 nan 8.270 nan 0.000 0.444 331 L N -1.424 119.711 121.223 -0.147 0.000 2.354 331 L HA 0.133 4.472 4.340 -0.001 0.000 0.212 331 L C -0.167 176.417 176.870 -0.477 0.000 1.091 331 L CA 0.026 54.628 54.840 -0.397 0.000 0.828 331 L CB 0.426 42.077 42.059 -0.681 0.000 0.973 331 L HN 0.011 nan 8.230 nan 0.000 0.461 332 F N -0.833 119.183 119.950 0.109 0.000 2.477 332 F HA 0.247 4.773 4.527 -0.001 0.000 0.335 332 F C 0.885 176.751 175.800 0.112 0.000 1.130 332 F CA -0.753 57.322 58.000 0.124 0.000 0.948 332 F CB 1.582 40.672 39.000 0.150 0.000 1.154 332 F HN -0.207 nan 8.300 nan 0.000 0.439 333 S N 0.641 116.494 115.700 0.256 0.000 2.578 333 S HA 0.310 4.780 4.470 -0.001 0.000 0.231 333 S C -0.089 174.605 174.600 0.158 0.000 0.994 333 S CA -0.495 57.804 58.200 0.166 0.000 0.956 333 S CB -0.363 62.900 63.200 0.105 0.000 0.870 333 S HN 0.668 nan 8.310 nan 0.000 0.494 334 Q N 1.401 121.324 119.800 0.206 0.000 2.378 334 Q HA 0.673 5.013 4.340 -0.001 0.000 0.276 334 Q C -3.040 173.042 176.000 0.136 0.000 1.083 334 Q CA -2.478 53.414 55.803 0.148 0.000 0.856 334 Q CB 0.280 29.107 28.738 0.147 0.000 1.383 334 Q HN 0.057 nan 8.270 nan 0.000 0.458 335 P HA 0.266 nan 4.420 nan 0.000 0.279 335 P C -0.919 176.383 177.300 0.003 0.000 1.239 335 P CA -0.152 62.990 63.100 0.070 0.000 0.789 335 P CB 0.507 32.236 31.700 0.048 0.000 0.933 336 I N -1.838 118.718 120.570 -0.025 0.000 3.145 336 I HA 0.605 4.774 4.170 -0.001 0.000 0.313 336 I C -0.668 175.366 176.117 -0.139 0.000 1.122 336 I CA -0.901 60.301 61.300 -0.164 0.000 0.987 336 I CB 2.346 40.105 38.000 -0.402 0.000 1.236 336 I HN 0.010 nan 8.210 nan 0.000 0.453 337 T N 2.586 117.043 114.554 -0.161 0.000 2.829 337 T HA 0.564 4.914 4.350 -0.001 0.000 0.282 337 T C -0.437 174.156 174.700 -0.180 0.000 0.990 337 T CA -0.407 61.611 62.100 -0.136 0.000 1.028 337 T CB 1.756 70.596 68.868 -0.047 0.000 0.951 337 T HN 0.396 nan 8.240 nan 0.000 0.460 338 V N 4.528 124.335 119.914 -0.179 0.000 2.487 338 V HA 0.478 4.597 4.120 -0.001 0.000 0.298 338 V C -0.355 175.713 176.094 -0.043 0.000 1.028 338 V CA -0.769 61.424 62.300 -0.178 0.000 0.860 338 V CB 1.549 33.210 31.823 -0.270 0.000 0.991 338 V HN 0.785 nan 8.190 nan 0.000 0.427 339 I N 4.530 125.109 120.570 0.014 0.000 2.330 339 I HA 0.675 4.844 4.170 -0.001 0.000 0.289 339 I C 0.341 176.495 176.117 0.062 0.000 1.001 339 I CA -0.276 61.089 61.300 0.107 0.000 1.193 339 I CB 1.624 39.717 38.000 0.155 0.000 1.345 339 I HN 0.668 nan 8.210 nan 0.000 0.461 340 A N 5.225 128.093 122.820 0.080 0.000 2.303 340 A HA 0.780 5.099 4.320 -0.001 0.000 0.320 340 A C 0.300 177.924 177.584 0.066 0.000 1.192 340 A CA -0.458 51.614 52.037 0.058 0.000 0.821 340 A CB 0.925 19.957 19.000 0.053 0.000 1.188 340 A HN 0.770 nan 8.150 nan 0.000 0.492 349 A N 0.960 123.791 122.820 0.017 0.000 2.178 349 A HA 0.515 4.834 4.320 -0.001 0.000 0.211 349 A C 2.057 179.651 177.584 0.016 0.000 1.157 349 A CA 1.790 53.838 52.037 0.018 0.000 0.780 349 A CB -0.773 18.236 19.000 0.016 0.000 0.828 349 A HN 1.838 nan 8.150 nan 0.000 0.476 350 A N -0.697 122.131 122.820 0.013 0.000 2.030 350 A HA 0.167 4.487 4.320 -0.001 0.000 0.215 350 A C 2.071 179.664 177.584 0.014 0.000 1.164 350 A CA 1.002 53.044 52.037 0.010 0.000 0.697 350 A CB -0.336 18.667 19.000 0.005 0.000 0.827 350 A HN 0.445 nan 8.150 nan 0.000 0.457 351 M N -0.756 118.854 119.600 0.017 0.000 2.236 351 M HA -0.002 4.477 4.480 -0.001 0.000 0.266 351 M C 2.362 178.684 176.300 0.037 0.000 1.070 351 M CA 1.261 56.575 55.300 0.024 0.000 1.137 351 M CB -0.300 32.313 32.600 0.023 0.000 1.378 351 M HN 0.451 nan 8.290 nan 0.000 0.426 352 A N 0.542 123.383 122.820 0.035 0.000 2.119 352 A HA -0.029 4.290 4.320 -0.001 0.000 0.216 352 A C 1.736 179.342 177.584 0.038 0.000 1.152 352 A CA 1.746 53.808 52.037 0.042 0.000 0.708 352 A CB -1.299 17.724 19.000 0.039 0.000 0.805 352 A HN 0.578 nan 8.150 nan 0.000 0.460 353 D N -0.792 119.624 120.400 0.028 0.000 2.249 353 D HA 0.097 4.737 4.640 -0.001 0.000 0.205 353 D C 2.112 178.423 176.300 0.017 0.000 0.962 353 D CA 1.546 55.558 54.000 0.019 0.000 0.860 353 D CB -0.583 40.224 40.800 0.012 0.000 0.955 353 D HN 0.626 nan 8.370 nan 0.000 0.505 354 R N -0.080 120.435 120.500 0.024 0.000 2.200 354 R HA 0.442 4.781 4.340 -0.001 0.000 0.208 354 R C 2.309 178.635 176.300 0.044 0.000 1.033 354 R CA 0.762 56.874 56.100 0.020 0.000 1.000 354 R CB -1.050 29.264 30.300 0.023 0.000 0.906 354 R HN 0.535 nan 8.270 nan 0.000 0.462 355 L N 0.915 122.191 121.223 0.088 0.000 2.095 355 L HA -0.072 4.267 4.340 -0.001 0.000 0.204 355 L C 2.955 179.919 176.870 0.157 0.000 1.080 355 L CA 1.919 56.868 54.840 0.182 0.000 0.759 355 L CB -0.223 41.927 42.059 0.152 0.000 0.914 355 L HN 0.558 nan 8.230 nan 0.000 0.439 356 T N -2.821 111.777 114.554 0.073 0.000 2.904 356 T HA -0.022 4.327 4.350 -0.001 0.000 0.267 356 T C 1.795 176.497 174.700 0.003 0.000 1.059 356 T CA 0.807 62.931 62.100 0.039 0.000 1.137 356 T CB -0.210 68.671 68.868 0.022 0.000 0.879 356 T HN 0.274 nan 8.240 nan 0.000 0.467 357 A N 0.886 123.695 122.820 -0.019 0.000 2.123 357 A HA 0.689 5.008 4.320 -0.001 0.000 0.214 357 A C 2.455 179.966 177.584 -0.121 0.000 1.152 357 A CA 0.944 52.949 52.037 -0.053 0.000 0.728 357 A CB -0.648 18.326 19.000 -0.043 0.000 0.814 357 A HN 0.654 nan 8.150 nan 0.000 0.464 358 A N -1.516 121.184 122.820 -0.201 0.000 2.085 358 A HA 0.592 4.911 4.320 -0.001 0.000 0.208 358 A C 0.380 177.512 177.584 -0.754 0.000 1.191 358 A CA 0.175 51.912 52.037 -0.500 0.000 0.799 358 A CB 0.107 18.710 19.000 -0.662 0.000 0.877 358 A HN 0.306 nan 8.150 nan 0.000 0.473 359 F N -2.145 117.797 119.950 -0.013 0.000 2.594 359 F HA 0.594 5.120 4.527 -0.001 0.000 0.335 359 F C 1.487 177.259 175.800 -0.046 0.000 1.058 359 F CA -0.497 57.487 58.000 -0.028 0.000 0.981 359 F CB 1.156 40.134 39.000 -0.036 0.000 1.289 359 F HN -0.060 nan 8.300 nan 0.000 0.490 360 S N -0.294 115.514 115.700 0.180 0.000 2.407 360 S HA -0.006 4.464 4.470 -0.001 0.000 0.192 360 S C 0.215 174.803 174.600 -0.020 0.000 1.169 360 S CA 0.921 59.152 58.200 0.052 0.000 1.496 360 S CB -0.230 62.993 63.200 0.037 0.000 0.918 360 S HN 0.669 nan 8.310 nan 0.000 0.388 361 T N 1.963 116.465 114.554 -0.087 0.000 2.817 361 T HA 0.571 4.920 4.350 -0.001 0.000 0.293 361 T C -0.712 173.802 174.700 -0.311 0.000 0.964 361 T CA -0.452 61.499 62.100 -0.248 0.000 1.085 361 T CB 1.266 69.953 68.868 -0.302 0.000 0.921 361 T HN 0.123 nan 8.240 nan 0.000 0.502 362 V N 3.726 123.412 119.914 -0.380 0.000 2.577 362 V HA 0.416 4.536 4.120 -0.001 0.000 0.303 362 V C -1.392 174.517 176.094 -0.309 0.000 1.042 362 V CA -0.966 61.183 62.300 -0.251 0.000 0.872 362 V CB 1.391 33.179 31.823 -0.057 0.000 0.998 362 V HN 0.799 nan 8.190 nan 0.000 0.423 363 Y N 4.722 125.038 120.300 0.027 0.000 2.364 363 Y HA 0.688 5.238 4.550 -0.001 0.000 0.340 363 Y C -0.100 175.821 175.900 0.036 0.000 0.975 363 Y CA -1.263 56.855 58.100 0.031 0.000 1.089 363 Y CB 1.863 40.343 38.460 0.033 0.000 1.192 363 Y HN 0.434 nan 8.280 nan 0.000 0.454 364 L N 5.277 126.631 121.223 0.219 0.000 2.280 364 L HA 0.756 5.096 4.340 -0.001 0.000 0.287 364 L C -0.206 176.735 176.870 0.118 0.000 1.023 364 L CA -0.938 53.982 54.840 0.133 0.000 0.819 364 L CB 0.810 42.926 42.059 0.096 0.000 1.212 364 L HN 0.453 nan 8.230 nan 0.000 0.420 365 V N 1.222 121.203 119.914 0.111 0.000 3.158 365 V HA 0.784 4.903 4.120 -0.001 0.000 0.315 365 V C -2.676 173.471 176.094 0.089 0.000 1.148 365 V CA -2.325 60.034 62.300 0.099 0.000 1.042 365 V CB 1.911 33.817 31.823 0.139 0.000 1.101 365 V HN 0.399 nan 8.190 nan 0.000 0.448 366 P HA 0.475 nan 4.420 nan 0.000 0.281 366 P C -0.811 176.543 177.300 0.090 0.000 1.249 366 P CA -0.336 62.807 63.100 0.072 0.000 0.810 366 P CB 1.337 33.071 31.700 0.057 0.000 1.008 367 V N 5.043 124.993 119.914 0.060 0.000 2.498 367 V HA 0.123 4.242 4.120 -0.001 0.000 0.279 367 V C -1.271 174.855 176.094 0.053 0.000 1.048 367 V CA -1.101 61.227 62.300 0.047 0.000 0.967 367 V CB 0.966 32.797 31.823 0.014 0.000 0.988 367 V HN 0.542 nan 8.190 nan 0.000 0.473 368 P HA -0.036 nan 4.420 nan 0.000 0.222 368 P C 1.152 178.474 177.300 0.036 0.000 1.147 368 P CA 0.986 64.131 63.100 0.075 0.000 0.790 368 P CB 0.274 32.047 31.700 0.123 0.000 0.780 369 G N -1.806 107.000 108.800 0.010 0.000 3.605 369 G HA2 0.147 4.106 3.960 -0.001 0.000 0.277 369 G HA3 0.147 4.106 3.960 -0.001 0.000 0.277 369 G C 0.194 175.089 174.900 -0.009 0.000 1.093 369 G CA 0.033 45.130 45.100 -0.006 0.000 0.821 369 G HN 0.178 nan 8.290 nan 0.000 0.532 370 T N -0.064 114.490 114.554 0.001 0.000 2.819 370 T HA 0.618 4.967 4.350 -0.001 0.000 0.271 370 T C -1.662 173.041 174.700 0.005 0.000 0.986 370 T CA -0.821 61.279 62.100 0.001 0.000 0.989 370 T CB 1.603 70.474 68.868 0.005 0.000 1.396 370 T HN -0.068 nan 8.240 nan 0.000 0.597 371 P HA 0.487 nan 4.420 nan 0.000 0.231 371 P C 0.008 177.313 177.300 0.009 0.000 1.164 371 P CA -0.207 62.896 63.100 0.006 0.000 0.760 371 P CB -0.113 31.588 31.700 0.003 0.000 1.586 386 R N 1.433 121.987 120.500 0.090 0.000 2.349 386 R HA 0.734 5.073 4.340 -0.001 0.000 0.299 386 R C -0.352 176.085 176.300 0.227 0.000 1.027 386 R CA -0.559 55.648 56.100 0.179 0.000 0.958 386 R CB 0.908 31.380 30.300 0.286 0.000 1.047 386 R HN 0.415 nan 8.270 nan 0.000 0.468 387 L N 4.152 125.461 121.223 0.144 0.000 2.307 387 L HA 0.491 4.830 4.340 -0.001 0.000 0.282 387 L C -0.168 176.730 176.870 0.047 0.000 1.051 387 L CA -0.264 54.633 54.840 0.095 0.000 0.804 387 L CB 1.186 43.279 42.059 0.057 0.000 1.197 387 L HN 0.486 nan 8.230 nan 0.000 0.431 388 K N 1.800 122.210 120.400 0.017 0.000 2.435 388 K HA 0.311 4.630 4.320 -0.001 0.000 0.251 388 K C -0.428 176.157 176.600 -0.025 0.000 0.954 388 K CA -0.720 55.534 56.287 -0.054 0.000 0.820 388 K CB 1.924 34.342 32.500 -0.137 0.000 1.292 388 K HN 0.436 nan 8.250 nan 0.000 0.436 389 D N 0.196 120.568 120.400 -0.046 0.000 2.347 389 D HA -0.047 4.592 4.640 -0.001 0.000 0.213 389 D C 0.678 176.958 176.300 -0.034 0.000 0.985 389 D CA 0.833 54.813 54.000 -0.033 0.000 0.879 389 D CB 0.560 41.334 40.800 -0.043 0.000 0.919 389 D HN 0.519 nan 8.370 nan 0.000 0.526 390 S N -0.700 114.966 115.700 -0.057 0.000 2.615 390 S HA 0.206 4.675 4.470 -0.001 0.000 0.269 390 S C 0.218 174.794 174.600 -0.039 0.000 1.161 390 S CA -1.014 57.145 58.200 -0.070 0.000 0.817 390 S CB 0.412 63.490 63.200 -0.203 0.000 1.131 390 S HN 0.242 nan 8.310 nan 0.000 0.467 391 W N 0.567 121.845 121.300 -0.035 0.000 2.584 391 W HA 0.096 4.755 4.660 -0.001 0.000 0.264 391 W C 0.894 177.384 176.519 -0.048 0.000 1.264 391 W CA 0.954 58.279 57.345 -0.034 0.000 1.306 391 W CB -0.943 28.508 29.460 -0.016 0.000 1.110 391 W HN 0.738 nan 8.180 nan 0.000 0.606 392 Q N 1.121 120.534 119.800 -0.646 0.000 2.172 392 Q HA -0.146 4.193 4.340 -0.001 0.000 0.200 392 Q C 2.265 178.088 176.000 -0.295 0.000 0.964 392 Q CA 1.882 57.306 55.803 -0.632 0.000 0.855 392 Q CB -0.326 27.925 28.738 -0.812 0.000 0.918 392 Q HN 0.401 nan 8.270 nan 0.000 0.444 393 E N -0.158 119.890 120.200 -0.253 0.000 2.152 393 E HA -0.115 4.234 4.350 -0.001 0.000 0.192 393 E C 1.645 178.104 176.600 -0.235 0.000 0.983 393 E CA 0.829 57.106 56.400 -0.205 0.000 0.818 393 E CB 0.035 29.625 29.700 -0.182 0.000 0.758 393 E HN 0.359 nan 8.360 nan 0.000 0.467 394 A N 0.900 123.578 122.820 -0.238 0.000 1.930 394 A HA -0.079 4.240 4.320 -0.001 0.000 0.215 394 A C 2.033 179.527 177.584 -0.151 0.000 1.176 394 A CA 0.696 52.500 52.037 -0.387 0.000 0.632 394 A CB -0.352 18.509 19.000 -0.232 0.000 0.819 394 A HN 0.344 nan 8.150 nan 0.000 0.445 395 L N -0.498 120.721 121.223 -0.007 0.000 2.156 395 L HA 0.126 4.465 4.340 -0.001 0.000 0.208 395 L C 2.456 179.335 176.870 0.014 0.000 1.095 395 L CA 1.946 56.827 54.840 0.068 0.000 0.770 395 L CB -0.578 41.583 42.059 0.170 0.000 0.914 395 L HN 0.280 nan 8.230 nan 0.000 0.439 396 A N -0.502 122.291 122.820 -0.046 0.000 1.929 396 A HA 0.086 4.405 4.320 -0.001 0.000 0.216 396 A C 2.422 179.981 177.584 -0.041 0.000 1.176 396 A CA 1.274 53.282 52.037 -0.049 0.000 0.628 396 A CB -0.939 18.012 19.000 -0.082 0.000 0.816 396 A HN 0.528 nan 8.150 nan 0.000 0.444 397 A N -0.779 121.997 122.820 -0.074 0.000 1.898 397 A HA -0.088 4.231 4.320 -0.001 0.000 0.216 397 A C 2.481 180.087 177.584 0.037 0.000 1.181 397 A CA 2.087 54.091 52.037 -0.054 0.000 0.620 397 A CB -0.903 17.992 19.000 -0.174 0.000 0.819 397 A HN 0.519 nan 8.150 nan 0.000 0.442 398 S N -0.764 114.988 115.700 0.086 0.000 2.383 398 S HA -0.004 4.465 4.470 -0.001 0.000 0.227 398 S C 1.873 176.514 174.600 0.068 0.000 1.026 398 S CA 1.136 59.418 58.200 0.137 0.000 0.981 398 S CB -0.403 62.910 63.200 0.188 0.000 0.818 398 S HN 0.479 nan 8.310 nan 0.000 0.472 399 L N 1.002 122.251 121.223 0.044 0.000 2.217 399 L HA 0.010 4.349 4.340 -0.001 0.000 0.211 399 L C 2.320 179.202 176.870 0.020 0.000 1.107 399 L CA 1.112 55.969 54.840 0.027 0.000 0.783 399 L CB -0.431 41.640 42.059 0.021 0.000 0.919 399 L HN 0.375 nan 8.230 nan 0.000 0.442 400 N N -0.461 118.248 118.700 0.017 0.000 2.251 400 N HA -0.154 4.585 4.740 -0.001 0.000 0.181 400 N C 1.422 176.943 175.510 0.019 0.000 1.019 400 N CA 0.986 54.043 53.050 0.011 0.000 0.862 400 N CB 0.272 38.760 38.487 0.002 0.000 0.992 400 N HN 0.116 nan 8.380 nan 0.000 0.429 401 D N -0.641 119.778 120.400 0.032 0.000 2.110 401 D HA -0.018 4.622 4.640 -0.001 0.000 0.202 401 D C 0.029 176.349 176.300 0.032 0.000 0.975 401 D CA 1.050 55.072 54.000 0.037 0.000 0.839 401 D CB 0.178 41.013 40.800 0.059 0.000 0.996 401 D HN 0.129 nan 8.370 nan 0.000 0.464 402 V N -0.626 119.309 119.914 0.035 0.000 2.443 402 V HA 0.299 4.418 4.120 -0.001 0.000 0.272 402 V C -2.175 173.933 176.094 0.023 0.000 1.002 402 V CA -1.295 61.021 62.300 0.027 0.000 0.840 402 V CB 1.766 33.604 31.823 0.025 0.000 1.042 402 V HN -0.123 nan 8.190 nan 0.000 0.446 403 P HA -0.058 nan 4.420 nan 0.000 0.220 403 P C 0.552 177.861 177.300 0.015 0.000 1.148 403 P CA 1.165 64.276 63.100 0.017 0.000 0.803 403 P CB 0.400 32.109 31.700 0.015 0.000 0.782 404 D N -0.857 119.553 120.400 0.016 0.000 2.349 404 D HA -0.024 4.616 4.640 -0.001 0.000 0.215 404 D C 1.038 177.346 176.300 0.015 0.000 1.016 404 D CA 0.322 54.333 54.000 0.018 0.000 0.870 404 D CB 0.004 40.818 40.800 0.023 0.000 0.917 404 D HN 0.334 nan 8.370 nan 0.000 0.524 405 Q N 1.770 121.573 119.800 0.006 0.000 2.304 405 Q HA 0.190 4.529 4.340 -0.001 0.000 0.260 405 Q C -2.485 173.489 176.000 -0.043 0.000 0.965 405 Q CA -1.686 54.108 55.803 -0.015 0.000 0.898 405 Q CB 1.344 30.074 28.738 -0.014 0.000 1.196 405 Q HN -0.153 nan 8.270 nan 0.000 0.402 406 P HA 0.154 nan 4.420 nan 0.000 0.275 406 P C -1.041 176.142 177.300 -0.195 0.000 1.227 406 P CA 0.231 63.232 63.100 -0.165 0.000 0.781 406 P CB 0.633 32.124 31.700 -0.349 0.000 0.906 407 I N 2.179 122.663 120.570 -0.142 0.000 2.406 407 I HA 0.305 4.474 4.170 -0.001 0.000 0.290 407 I C -0.384 175.661 176.117 -0.119 0.000 0.999 407 I CA -0.778 60.458 61.300 -0.107 0.000 1.124 407 I CB 2.044 40.031 38.000 -0.022 0.000 1.289 407 I HN -0.044 nan 8.210 nan 0.000 0.441 408 V N 7.282 127.109 119.914 -0.145 0.000 2.495 408 V HA 0.481 4.601 4.120 -0.001 0.000 0.298 408 V C -0.236 175.814 176.094 -0.073 0.000 1.031 408 V CA -0.523 61.712 62.300 -0.110 0.000 0.871 408 V CB 1.922 33.641 31.823 -0.173 0.000 0.988 408 V HN 0.445 nan 8.190 nan 0.000 0.432 409 I N 4.217 124.757 120.570 -0.050 0.000 2.362 409 I HA 0.629 4.798 4.170 -0.001 0.000 0.289 409 I C 0.213 176.300 176.117 -0.049 0.000 0.994 409 I CA 0.478 61.746 61.300 -0.053 0.000 1.158 409 I CB 1.959 39.895 38.000 -0.106 0.000 1.315 409 I HN 0.727 nan 8.210 nan 0.000 0.451 410 T N 2.774 117.308 114.554 -0.032 0.000 2.681 410 T HA 0.702 5.051 4.350 -0.001 0.000 0.296 410 T C 0.405 175.104 174.700 -0.001 0.000 1.157 410 T CA 0.207 62.299 62.100 -0.013 0.000 1.025 410 T CB 1.557 70.428 68.868 0.005 0.000 1.441 410 T HN 0.835 nan 8.240 nan 0.000 0.504 411 G N 0.802 109.615 108.800 0.021 0.000 2.391 411 G HA2 0.015 3.974 3.960 -0.001 0.000 0.204 411 G HA3 0.015 3.974 3.960 -0.001 0.000 0.204 411 G C 0.188 175.113 174.900 0.042 0.000 1.012 411 G CA 0.743 45.864 45.100 0.036 0.000 0.651 411 G HN 1.496 nan 8.290 nan 0.000 0.494 412 S N -1.350 114.347 115.700 -0.004 0.000 2.547 412 S HA 0.595 5.064 4.470 -0.001 0.000 0.270 412 S C 0.143 174.684 174.600 -0.099 0.000 1.150 412 S CA 0.261 58.432 58.200 -0.049 0.000 0.850 412 S CB 1.348 64.514 63.200 -0.057 0.000 1.118 412 S HN 1.035 nan 8.310 nan 0.000 0.461 413 L N 3.751 124.881 121.223 -0.154 0.000 2.375 413 L HA 0.288 4.628 4.340 -0.001 0.000 0.215 413 L C 2.588 179.351 176.870 -0.178 0.000 1.108 413 L CA 2.259 57.000 54.840 -0.166 0.000 0.830 413 L CB -0.916 41.026 42.059 -0.196 0.000 0.959 413 L HN 0.964 nan 8.230 nan 0.000 0.457 414 Y N -1.261 118.938 120.300 -0.169 0.000 2.395 414 Y HA -0.005 4.544 4.550 -0.001 0.000 0.293 414 Y C 2.210 178.028 175.900 -0.137 0.000 1.123 414 Y CA 1.549 59.557 58.100 -0.153 0.000 1.227 414 Y CB -0.489 37.893 38.460 -0.130 0.000 1.012 414 Y HN 0.320 nan 8.280 nan 0.000 0.552 415 L N 0.967 122.103 121.223 -0.144 0.000 2.131 415 L HA 0.194 4.534 4.340 -0.001 0.000 0.206 415 L C 2.585 179.270 176.870 -0.308 0.000 1.087 415 L CA 1.974 56.697 54.840 -0.195 0.000 0.767 415 L CB -0.938 41.032 42.059 -0.148 0.000 0.917 415 L HN 0.289 nan 8.230 nan 0.000 0.441 416 A N -0.731 121.949 122.820 -0.233 0.000 1.969 416 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 416 A C 2.508 179.960 177.584 -0.220 0.000 1.169 416 A CA 1.728 53.627 52.037 -0.230 0.000 0.635 416 A CB -1.019 17.890 19.000 -0.152 0.000 0.810 416 A HN 0.632 nan 8.150 nan 0.000 0.445 417 S N -0.337 115.251 115.700 -0.186 0.000 2.436 417 S HA 0.199 4.668 4.470 -0.001 0.000 0.228 417 S C 1.992 176.522 174.600 -0.116 0.000 1.014 417 S CA 1.123 59.238 58.200 -0.142 0.000 0.950 417 S CB -0.323 62.795 63.200 -0.137 0.000 0.784 417 S HN 0.759 nan 8.310 nan 0.000 0.504 418 A N 1.026 123.753 122.820 -0.154 0.000 1.968 418 A HA 0.177 4.496 4.320 -0.001 0.000 0.217 418 A C 2.285 179.766 177.584 -0.170 0.000 1.169 418 A CA 1.367 53.349 52.037 -0.091 0.000 0.638 418 A CB -0.791 18.179 19.000 -0.050 0.000 0.812 418 A HN 0.466 nan 8.150 nan 0.000 0.446 419 V N -0.346 119.271 119.914 -0.495 0.000 2.488 419 V HA -0.134 3.986 4.120 -0.001 0.000 0.246 419 V C 2.564 178.513 176.094 -0.241 0.000 1.046 419 V CA 1.935 63.816 62.300 -0.698 0.000 1.053 419 V CB -0.665 30.613 31.823 -0.909 0.000 0.679 419 V HN 0.598 nan 8.190 nan 0.000 0.458 420 R N -0.404 119.989 120.500 -0.177 0.000 2.115 420 R HA -0.130 4.209 4.340 -0.001 0.000 0.226 420 R C 2.297 178.583 176.300 -0.023 0.000 1.100 420 R CA 1.291 57.339 56.100 -0.086 0.000 0.980 420 R CB -0.013 30.235 30.300 -0.086 0.000 0.875 420 R HN 0.557 nan 8.270 nan 0.000 0.445 421 Q N -1.224 118.575 119.800 -0.002 0.000 2.187 421 Q HA -0.048 4.291 4.340 -0.001 0.000 0.199 421 Q C 1.631 177.674 176.000 0.072 0.000 0.957 421 Q CA 1.727 57.558 55.803 0.047 0.000 0.857 421 Q CB 0.398 29.178 28.738 0.071 0.000 0.929 421 Q HN 0.279 nan 8.270 nan 0.000 0.453 422 T N 0.659 115.274 114.554 0.103 0.000 2.770 422 T HA 0.018 4.367 4.350 -0.001 0.000 0.258 422 T C 1.616 176.391 174.700 0.125 0.000 1.039 422 T CA 0.682 62.880 62.100 0.163 0.000 1.143 422 T CB -0.025 69.055 68.868 0.355 0.000 0.866 422 T HN 0.160 nan 8.240 nan 0.000 0.428 423 L N 0.332 121.618 121.223 0.104 0.000 2.552 423 L HA 0.241 4.580 4.340 -0.001 0.000 0.227 423 L C 1.614 178.504 176.870 0.033 0.000 1.146 423 L CA 0.722 55.605 54.840 0.071 0.000 0.858 423 L CB -0.166 41.928 42.059 0.058 0.000 0.969 423 L HN 0.233 nan 8.230 nan 0.000 0.451 424 L N -1.974 119.265 121.223 0.026 0.000 3.076 424 L HA 0.340 4.679 4.340 -0.001 0.000 0.271 424 L C 1.106 177.988 176.870 0.020 0.000 1.152 424 L CA -0.160 54.687 54.840 0.013 0.000 0.996 424 L CB 0.418 42.475 42.059 -0.003 0.000 1.453 424 L HN 0.119 nan 8.230 nan 0.000 0.571 425 G N 0.000 108.819 108.800 0.032 0.000 5.446 425 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 425 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 425 G CA 0.000 45.121 45.100 0.035 0.000 0.502 425 G HN 0.000 nan 8.290 nan 0.000 0.925