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 2x53_1_1 DATA FIRST_RESID 1 DATA SEQUENCE MLEANVYDNF NPNYYNISDF SMPNGKKEKR GLPIPKARCQ VINYELWETG DATA SEQUENCE YLYTSSATLT VSVEVGDIVQ ILFPEVVPIE EALGKKKKLN LDMVYLVTDV DATA SEQUENCE DESNKATLKN YFWAMIESLD VPNAITKTTN FAIIDYLIDP NKNNLMSYGY DATA SEQUENCE FFNSSIFAGK ATINRKAETS SAHDVAKRIF SKVQFQPTTT IQHAPSETDP DATA SEQUENCE RNLLFINFAS RNWNRKRITT RVDIKQSVTM DTETIVDRSA YNFAVVFVKN DATA SEQUENCE KATDDYTDPP KMYIAKNNGD VIDYSTYHGD GTDLPDVRTA KTLFYDRDDH DATA SEQUENCE GNPPELSTIK VEISPSTIVT RLIFNQNELL PLYVNDLVDI WYEGKLYSGY DATA SEQUENCE IADRVKTEFN DRLIFVESGD KP 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 0.000 176.258 176.300 -0.071 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 L N 1.856 122.952 121.223 -0.211 0.000 2.334 2 L HA 0.622 4.961 4.340 -0.001 0.000 0.272 2 L C 0.110 176.816 176.870 -0.273 0.000 1.020 2 L CA 0.011 54.628 54.840 -0.372 0.000 0.812 2 L CB 1.635 43.273 42.059 -0.701 0.000 1.264 2 L HN 0.703 nan 8.230 nan 0.000 0.439 3 E N 1.503 121.551 120.200 -0.255 0.000 2.283 3 E HA 0.578 4.928 4.350 -0.001 0.000 0.278 3 E C -0.659 175.844 176.600 -0.162 0.000 1.027 3 E CA -0.340 55.960 56.400 -0.167 0.000 0.843 3 E CB 1.870 31.496 29.700 -0.123 0.000 1.062 3 E HN 0.580 nan 8.360 nan 0.000 0.401 4 A N 3.665 126.418 122.820 -0.113 0.000 2.374 4 A HA 0.490 4.809 4.320 -0.001 0.000 0.305 4 A C -0.652 176.882 177.584 -0.083 0.000 1.053 4 A CA -0.901 51.087 52.037 -0.081 0.000 0.726 4 A CB 0.843 19.802 19.000 -0.068 0.000 1.229 4 A HN 0.434 nan 8.150 nan 0.000 0.431 5 N N 1.152 119.807 118.700 -0.076 0.000 2.437 5 N HA 0.460 5.199 4.740 -0.001 0.000 0.259 5 N C -0.956 174.381 175.510 -0.288 0.000 0.983 5 N CA -0.183 52.739 53.050 -0.213 0.000 0.937 5 N CB 1.783 40.157 38.487 -0.189 0.000 1.122 5 N HN 0.317 nan 8.380 nan 0.000 0.499 6 V N 4.030 123.739 119.914 -0.342 0.000 2.350 6 V HA 0.396 4.516 4.120 -0.001 0.000 0.276 6 V C -0.647 175.257 176.094 -0.317 0.000 1.028 6 V CA -0.572 61.594 62.300 -0.223 0.000 0.860 6 V CB -0.302 31.459 31.823 -0.102 0.000 0.990 6 V HN 0.464 nan 8.190 nan 0.000 0.453 7 Y N 1.314 121.604 120.300 -0.018 0.000 2.549 7 Y HA 0.463 5.012 4.550 -0.001 0.000 0.339 7 Y C 0.578 176.439 175.900 -0.065 0.000 1.053 7 Y CA -1.026 57.076 58.100 0.004 0.000 1.105 7 Y CB 1.118 39.625 38.460 0.078 0.000 1.258 7 Y HN 0.496 nan 8.280 nan 0.000 0.478 8 D N 0.976 121.476 120.400 0.166 0.000 2.344 8 D HA -0.067 4.573 4.640 -0.001 0.000 0.244 8 D C -0.124 176.197 176.300 0.036 0.000 1.134 8 D CA -0.125 53.926 54.000 0.084 0.000 0.930 8 D CB 0.679 41.540 40.800 0.101 0.000 1.175 8 D HN 0.610 nan 8.370 nan 0.000 0.437 9 N N 1.516 120.222 118.700 0.010 0.000 2.131 9 N HA -0.174 4.565 4.740 -0.001 0.000 0.276 9 N C -0.460 175.153 175.510 0.171 0.000 1.295 9 N CA 0.197 53.249 53.050 0.004 0.000 0.818 9 N CB 0.179 38.690 38.487 0.040 0.000 1.049 9 N HN 0.182 nan 8.380 nan 0.000 0.484 10 F N 2.709 122.728 119.950 0.116 0.000 2.678 10 F HA 0.081 4.607 4.527 -0.001 0.000 0.358 10 F C 0.913 176.814 175.800 0.168 0.000 1.256 10 F CA -1.006 57.037 58.000 0.071 0.000 1.278 10 F CB -1.512 37.505 39.000 0.029 0.000 1.681 10 F HN 0.388 nan 8.300 nan 0.000 0.661 11 N N 3.901 122.862 118.700 0.435 0.000 2.434 11 N HA 0.043 4.783 4.740 -0.001 0.000 0.268 11 N C -1.771 173.946 175.510 0.345 0.000 1.256 11 N CA -1.426 51.814 53.050 0.316 0.000 0.914 11 N CB 0.888 39.528 38.487 0.254 0.000 1.088 11 N HN 0.031 nan 8.380 nan 0.000 0.478 12 P HA 0.033 nan 4.420 nan 0.000 0.233 12 P C 0.162 177.529 177.300 0.111 0.000 1.167 12 P CA 0.580 63.762 63.100 0.137 0.000 0.770 12 P CB 0.309 32.040 31.700 0.051 0.000 0.837 13 N N -1.579 117.194 118.700 0.123 0.000 2.459 13 N HA -0.128 4.611 4.740 -0.001 0.000 0.181 13 N C 1.248 176.827 175.510 0.115 0.000 1.046 13 N CA 0.855 53.962 53.050 0.094 0.000 0.904 13 N CB -0.515 38.025 38.487 0.088 0.000 0.964 13 N HN 0.310 nan 8.380 nan 0.000 0.444 14 Y N -0.915 119.381 120.300 -0.007 0.000 2.569 14 Y HA 0.125 4.674 4.550 -0.001 0.000 0.278 14 Y C 1.366 177.153 175.900 -0.188 0.000 1.130 14 Y CA 0.379 58.399 58.100 -0.133 0.000 1.280 14 Y CB -0.224 38.095 38.460 -0.235 0.000 1.379 14 Y HN -0.153 nan 8.280 nan 0.000 0.508 15 Y N 0.180 120.581 120.300 0.169 0.000 2.509 15 Y HA -0.116 4.433 4.550 -0.001 0.000 0.293 15 Y C 2.099 177.994 175.900 -0.009 0.000 1.133 15 Y CA 1.135 59.283 58.100 0.079 0.000 1.283 15 Y CB -0.369 38.179 38.460 0.146 0.000 1.001 15 Y HN 0.200 nan 8.280 nan 0.000 0.555 16 N N 0.946 119.685 118.700 0.066 0.000 2.459 16 N HA -0.062 4.677 4.740 -0.001 0.000 0.181 16 N C -0.047 175.461 175.510 -0.002 0.000 1.046 16 N CA 0.306 53.359 53.050 0.004 0.000 0.904 16 N CB -0.272 38.206 38.487 -0.014 0.000 0.964 16 N HN 0.209 nan 8.380 nan 0.000 0.444 17 I N 0.924 121.471 120.570 -0.039 0.000 2.598 17 I HA -0.040 4.129 4.170 -0.001 0.000 0.284 17 I C 0.423 176.535 176.117 -0.007 0.000 1.140 17 I CA 0.159 61.428 61.300 -0.052 0.000 1.420 17 I CB 0.682 38.607 38.000 -0.125 0.000 1.387 17 I HN -0.104 nan 8.210 nan 0.000 0.553 18 S N 4.859 120.568 115.700 0.015 0.000 3.513 18 S HA 0.033 4.502 4.470 -0.001 0.000 0.209 18 S C 0.804 175.430 174.600 0.043 0.000 1.446 18 S CA -0.511 57.718 58.200 0.049 0.000 1.150 18 S CB -0.527 62.700 63.200 0.045 0.000 1.266 18 S HN 0.746 nan 8.310 nan 0.000 0.502 19 D N 0.130 120.556 120.400 0.043 0.000 2.417 19 D HA -0.019 4.620 4.640 -0.001 0.000 0.207 19 D C 0.366 176.703 176.300 0.063 0.000 1.075 19 D CA -0.433 53.583 54.000 0.027 0.000 0.851 19 D CB -0.109 40.683 40.800 -0.012 0.000 0.976 19 D HN 0.426 nan 8.370 nan 0.000 0.505 20 F N 2.762 122.697 119.950 -0.025 0.000 2.557 20 F HA 0.192 4.718 4.527 -0.001 0.000 0.384 20 F C 0.343 176.140 175.800 -0.006 0.000 1.057 20 F CA -0.422 57.571 58.000 -0.012 0.000 1.169 20 F CB 0.881 39.880 39.000 -0.001 0.000 1.070 20 F HN -0.263 nan 8.300 nan 0.000 0.554 21 S N 8.495 123.826 115.700 -0.616 0.000 2.422 21 S HA 0.308 4.778 4.470 -0.001 0.000 0.283 21 S C 0.246 174.337 174.600 -0.848 0.000 1.163 21 S CA -1.012 56.868 58.200 -0.533 0.000 1.054 21 S CB -0.229 62.785 63.200 -0.309 0.000 0.967 21 S HN 0.602 nan 8.310 nan 0.000 0.499 22 M N 6.037 125.329 119.600 -0.513 0.000 2.245 22 M HA 0.193 4.672 4.480 -0.001 0.000 0.330 22 M C -1.369 174.820 176.300 -0.185 0.000 1.098 22 M CA -1.829 53.295 55.300 -0.293 0.000 1.172 22 M CB -0.365 32.205 32.600 -0.052 0.000 1.467 22 M HN 0.365 nan 8.290 nan 0.000 0.454 23 P HA -0.168 nan 4.420 nan 0.000 0.217 23 P C 0.987 178.262 177.300 -0.043 0.000 1.148 23 P CA 1.331 64.401 63.100 -0.050 0.000 0.828 23 P CB -0.153 31.548 31.700 0.002 0.000 0.783 24 N N -1.107 117.573 118.700 -0.034 0.000 2.270 24 N HA -0.070 4.669 4.740 -0.001 0.000 0.181 24 N C 1.483 176.970 175.510 -0.040 0.000 1.016 24 N CA 2.082 55.116 53.050 -0.027 0.000 0.870 24 N CB -0.662 37.817 38.487 -0.014 0.000 0.979 24 N HN 0.267 nan 8.380 nan 0.000 0.431 25 G N 0.158 108.921 108.800 -0.061 0.000 2.901 25 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.194 25 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.194 25 G C -0.140 174.717 174.900 -0.071 0.000 1.020 25 G CA -0.051 45.009 45.100 -0.067 0.000 0.787 25 G HN 0.508 nan 8.290 nan 0.000 0.477 26 K N 1.348 121.716 120.400 -0.054 0.000 2.518 26 K HA 0.241 4.560 4.320 -0.001 0.000 0.276 26 K C -0.300 176.269 176.600 -0.051 0.000 0.974 26 K CA 0.302 56.568 56.287 -0.037 0.000 0.986 26 K CB 0.246 32.738 32.500 -0.013 0.000 0.901 26 K HN -0.010 nan 8.250 nan 0.000 0.497 27 K N 3.902 124.287 120.400 -0.024 0.000 2.263 27 K HA 0.234 4.553 4.320 -0.001 0.000 0.272 27 K C -0.424 176.202 176.600 0.044 0.000 1.033 27 K CA -0.420 55.861 56.287 -0.010 0.000 0.884 27 K CB 1.492 33.985 32.500 -0.012 0.000 1.107 27 K HN 0.571 nan 8.250 nan 0.000 0.460 28 E N 1.642 121.910 120.200 0.113 0.000 2.393 28 E HA 0.319 4.668 4.350 -0.001 0.000 0.265 28 E C -0.423 176.297 176.600 0.200 0.000 0.941 28 E CA -0.898 55.597 56.400 0.159 0.000 0.801 28 E CB 2.004 31.817 29.700 0.189 0.000 1.313 28 E HN 0.256 nan 8.360 nan 0.000 0.435 29 K N 0.970 121.465 120.400 0.159 0.000 2.397 29 K HA 0.064 4.384 4.320 -0.001 0.000 0.265 29 K C 0.194 176.872 176.600 0.130 0.000 0.982 29 K CA 0.300 56.682 56.287 0.159 0.000 0.931 29 K CB 0.412 33.046 32.500 0.223 0.000 0.943 29 K HN 0.148 nan 8.250 nan 0.000 0.501 30 R N 0.743 121.319 120.500 0.127 0.000 2.401 30 R HA 0.062 4.401 4.340 -0.001 0.000 0.299 30 R C 0.520 176.853 176.300 0.056 0.000 1.064 30 R CA -0.236 55.900 56.100 0.060 0.000 1.000 30 R CB 0.624 30.957 30.300 0.054 0.000 0.973 30 R HN 0.696 nan 8.270 nan 0.000 0.438 31 G N 2.872 111.520 108.800 -0.252 0.000 2.539 31 G HA2 0.214 4.173 3.960 -0.001 0.000 0.258 31 G HA3 0.214 4.173 3.960 -0.001 0.000 0.258 31 G C 0.078 174.842 174.900 -0.226 0.000 1.202 31 G CA -0.770 44.099 45.100 -0.385 0.000 0.851 31 G HN 0.406 nan 8.290 nan 0.000 0.556 32 L N 2.274 123.208 121.223 -0.482 0.000 2.483 32 L HA 0.172 4.511 4.340 -0.001 0.000 0.276 32 L C -1.132 175.598 176.870 -0.234 0.000 1.213 32 L CA -1.227 53.258 54.840 -0.591 0.000 0.843 32 L CB 0.522 42.071 42.059 -0.850 0.000 1.107 32 L HN 0.419 nan 8.230 nan 0.000 0.487 33 P HA 0.222 nan 4.420 nan 0.000 0.279 33 P C -0.758 176.698 177.300 0.259 0.000 1.282 33 P CA -0.546 62.657 63.100 0.171 0.000 0.788 33 P CB 0.638 32.520 31.700 0.303 0.000 1.139 34 I N -3.249 117.462 120.570 0.235 0.000 2.581 34 I HA 0.434 4.604 4.170 -0.001 0.000 0.288 34 I C -2.479 173.737 176.117 0.166 0.000 1.047 34 I CA -2.880 58.545 61.300 0.208 0.000 1.374 34 I CB -0.887 37.173 38.000 0.099 0.000 1.423 34 I HN 0.067 nan 8.210 nan 0.000 0.549 35 P HA 0.088 nan 4.420 nan 0.000 0.267 35 P C -0.069 177.137 177.300 -0.158 0.000 1.205 35 P CA -0.329 62.512 63.100 -0.430 0.000 0.765 35 P CB 0.500 31.852 31.700 -0.581 0.000 0.828 36 K N 2.585 122.922 120.400 -0.104 0.000 2.280 36 K HA 0.113 4.432 4.320 -0.001 0.000 0.202 36 K C 0.379 176.944 176.600 -0.059 0.000 1.047 36 K CA 0.759 57.022 56.287 -0.040 0.000 0.942 36 K CB 0.067 32.563 32.500 -0.006 0.000 0.739 36 K HN 0.398 nan 8.250 nan 0.000 0.457 37 A N 1.250 124.009 122.820 -0.101 0.000 2.540 37 A HA 0.501 4.820 4.320 -0.001 0.000 0.297 37 A C -1.657 175.857 177.584 -0.116 0.000 1.056 37 A CA -1.011 50.974 52.037 -0.086 0.000 0.700 37 A CB 1.527 20.490 19.000 -0.061 0.000 1.280 37 A HN 0.223 nan 8.150 nan 0.000 0.398 38 R N 1.252 121.697 120.500 -0.092 0.000 2.207 38 R HA 0.638 4.977 4.340 -0.001 0.000 0.334 38 R C -0.195 176.063 176.300 -0.071 0.000 1.013 38 R CA 0.256 56.301 56.100 -0.092 0.000 0.858 38 R CB -0.094 30.161 30.300 -0.074 0.000 1.094 38 R HN 1.402 nan 8.270 nan 0.000 0.457 39 C N 3.121 122.377 119.300 -0.073 0.000 3.119 39 C HA 0.732 5.191 4.460 -0.001 0.000 0.359 39 C C -1.374 173.579 174.990 -0.062 0.000 1.486 39 C CA -0.848 58.135 59.018 -0.058 0.000 1.556 39 C CB 2.156 29.866 27.740 -0.050 0.000 2.063 39 C HN 0.807 nan 8.230 nan 0.000 0.454 40 Q N 1.347 121.116 119.800 -0.052 0.000 2.310 40 Q HA 0.508 4.847 4.340 -0.001 0.000 0.270 40 Q C -0.849 175.124 176.000 -0.045 0.000 1.025 40 Q CA -0.424 55.343 55.803 -0.060 0.000 0.772 40 Q CB 1.345 30.054 28.738 -0.048 0.000 1.253 40 Q HN 0.917 nan 8.270 nan 0.000 0.450 41 V N 5.193 125.060 119.914 -0.078 0.000 2.479 41 V HA 0.325 4.444 4.120 -0.001 0.000 0.281 41 V C -0.568 175.569 176.094 0.073 0.000 1.031 41 V CA -0.101 62.166 62.300 -0.054 0.000 1.038 41 V CB -0.197 31.537 31.823 -0.149 0.000 0.981 41 V HN 0.694 nan 8.190 nan 0.000 0.478 42 I N 3.404 124.075 120.570 0.168 0.000 2.686 42 I HA 0.546 4.715 4.170 -0.001 0.000 0.295 42 I C -0.008 176.180 176.117 0.118 0.000 1.114 42 I CA -0.806 60.615 61.300 0.200 0.000 1.038 42 I CB 1.731 39.768 38.000 0.061 0.000 1.238 42 I HN 0.688 nan 8.210 nan 0.000 0.420 43 N N 3.375 122.026 118.700 -0.081 0.000 2.699 43 N HA -0.216 4.523 4.740 -0.001 0.000 0.257 43 N C -1.666 173.786 175.510 -0.097 0.000 1.077 43 N CA 0.670 53.616 53.050 -0.174 0.000 0.702 43 N CB -0.405 38.038 38.487 -0.073 0.000 0.886 43 N HN 0.806 nan 8.380 nan 0.000 0.549 44 Y N -0.395 119.855 120.300 -0.083 0.000 2.446 44 Y HA 0.721 5.270 4.550 -0.001 0.000 0.338 44 Y C 0.138 175.978 175.900 -0.100 0.000 1.055 44 Y CA -1.265 56.784 58.100 -0.086 0.000 1.101 44 Y CB 1.206 39.615 38.460 -0.086 0.000 1.221 44 Y HN 0.160 nan 8.280 nan 0.000 0.460 45 E N 4.002 124.239 120.200 0.061 0.000 2.518 45 E HA 0.388 4.737 4.350 -0.001 0.000 0.240 45 E C -2.122 174.406 176.600 -0.120 0.000 0.996 45 E CA -0.408 55.942 56.400 -0.083 0.000 0.768 45 E CB 0.590 30.258 29.700 -0.054 0.000 1.329 45 E HN 0.885 nan 8.360 nan 0.000 0.408 46 L N 4.258 125.407 121.223 -0.124 0.000 2.294 46 L HA 0.514 4.853 4.340 -0.001 0.000 0.283 46 L C -0.546 176.294 176.870 -0.050 0.000 1.015 46 L CA -0.878 53.956 54.840 -0.009 0.000 0.831 46 L CB 0.729 42.880 42.059 0.155 0.000 1.217 46 L HN 0.430 nan 8.230 nan 0.000 0.420 47 W N 1.739 123.215 121.300 0.294 0.000 2.183 47 W HA 0.251 4.911 4.660 -0.001 0.000 0.348 47 W C 1.391 178.080 176.519 0.282 0.000 1.257 47 W CA -0.246 57.258 57.345 0.265 0.000 1.324 47 W CB 0.939 30.551 29.460 0.253 0.000 1.144 47 W HN 0.535 nan 8.180 nan 0.000 0.622 48 E N -0.578 119.874 120.200 0.421 0.000 2.140 48 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 48 E C 1.716 178.445 176.600 0.214 0.000 0.973 48 E CA 1.678 58.213 56.400 0.226 0.000 0.829 48 E CB 0.299 30.068 29.700 0.114 0.000 0.781 48 E HN 0.581 nan 8.360 nan 0.000 0.466 49 T N -4.624 110.103 114.554 0.288 0.000 2.954 49 T HA 0.269 4.619 4.350 -0.001 0.000 0.252 49 T C 1.186 176.166 174.700 0.466 0.000 0.983 49 T CA 0.375 62.660 62.100 0.307 0.000 0.941 49 T CB 0.953 69.950 68.868 0.215 0.000 1.141 49 T HN 0.213 nan 8.240 nan 0.000 0.500 50 G N 1.233 110.252 108.800 0.365 0.000 2.289 50 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.280 50 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.280 50 G C 0.103 174.941 174.900 -0.103 0.000 1.089 50 G CA 0.350 45.552 45.100 0.171 0.000 0.939 50 G HN 0.585 nan 8.290 nan 0.000 0.499 51 Y N -0.550 119.640 120.300 -0.184 0.000 2.200 51 Y HA 0.245 4.795 4.550 -0.001 0.000 0.290 51 Y C 2.358 178.019 175.900 -0.397 0.000 1.137 51 Y CA 2.555 60.499 58.100 -0.259 0.000 1.163 51 Y CB 0.021 38.390 38.460 -0.152 0.000 0.988 51 Y HN 0.396 nan 8.280 nan 0.000 0.518 52 L N -2.521 118.436 121.223 -0.443 0.000 2.641 52 L HA 0.274 4.614 4.340 -0.001 0.000 0.207 52 L C -0.855 175.537 176.870 -0.796 0.000 1.049 52 L CA 0.178 54.608 54.840 -0.682 0.000 0.866 52 L CB 0.023 41.665 42.059 -0.696 0.000 1.264 52 L HN -0.054 nan 8.230 nan 0.000 0.483 53 Y N -0.427 119.468 120.300 -0.674 0.000 2.528 53 Y HA 0.531 5.080 4.550 -0.001 0.000 0.335 53 Y C 0.381 176.040 175.900 -0.402 0.000 1.093 53 Y CA -1.072 56.708 58.100 -0.534 0.000 1.134 53 Y CB 1.110 39.255 38.460 -0.525 0.000 1.253 53 Y HN -0.051 nan 8.280 nan 0.000 0.478 54 T N -1.431 113.162 114.554 0.065 0.000 2.837 54 T HA 0.468 4.817 4.350 -0.001 0.000 0.285 54 T C -0.003 174.866 174.700 0.282 0.000 0.984 54 T CA -0.999 61.187 62.100 0.143 0.000 1.049 54 T CB 1.007 69.926 68.868 0.086 0.000 0.947 54 T HN 0.536 nan 8.240 nan 0.000 0.472 55 S N 2.274 118.153 115.700 0.299 0.000 2.579 55 S HA 0.513 4.983 4.470 -0.001 0.000 0.275 55 S C 0.362 174.974 174.600 0.021 0.000 1.345 55 S CA -0.780 57.522 58.200 0.170 0.000 1.031 55 S CB 0.376 63.467 63.200 -0.182 0.000 0.892 55 S HN 1.086 nan 8.310 nan 0.000 0.529 56 S N 0.126 115.830 115.700 0.006 0.000 2.614 56 S HA 0.801 5.270 4.470 -0.001 0.000 0.275 56 S C -0.931 173.667 174.600 -0.004 0.000 1.161 56 S CA -0.845 57.354 58.200 -0.001 0.000 0.969 56 S CB 1.543 64.764 63.200 0.035 0.000 1.059 56 S HN 1.054 nan 8.310 nan 0.000 0.482 57 A N 2.241 125.056 122.820 -0.009 0.000 2.547 57 A HA 0.788 5.107 4.320 -0.001 0.000 0.297 57 A C -0.291 177.304 177.584 0.018 0.000 1.056 57 A CA -0.813 51.240 52.037 0.027 0.000 0.688 57 A CB 1.307 20.328 19.000 0.036 0.000 1.282 57 A HN 0.806 nan 8.150 nan 0.000 0.400 58 T N 2.206 116.777 114.554 0.029 0.000 2.856 58 T HA 0.577 4.927 4.350 -0.001 0.000 0.292 58 T C -0.185 174.527 174.700 0.019 0.000 0.980 58 T CA 0.161 62.271 62.100 0.017 0.000 1.091 58 T CB 0.231 69.105 68.868 0.010 0.000 0.936 58 T HN 0.437 nan 8.240 nan 0.000 0.503 59 L N 2.083 123.310 121.223 0.006 0.000 2.354 59 L HA 0.396 4.736 4.340 -0.001 0.000 0.269 59 L C 1.910 178.776 176.870 -0.007 0.000 1.005 59 L CA -0.905 53.933 54.840 -0.002 0.000 0.819 59 L CB 1.906 43.960 42.059 -0.009 0.000 1.311 59 L HN 0.836 nan 8.230 nan 0.000 0.423 60 T N -1.342 113.205 114.554 -0.012 0.000 2.746 60 T HA -0.086 4.264 4.350 -0.001 0.000 0.267 60 T C 0.819 175.510 174.700 -0.016 0.000 1.039 60 T CA 0.727 62.819 62.100 -0.014 0.000 1.142 60 T CB -0.012 68.845 68.868 -0.018 0.000 0.866 60 T HN 0.213 nan 8.240 nan 0.000 0.444 61 V N 2.905 122.806 119.914 -0.021 0.000 2.834 61 V HA 0.439 4.558 4.120 -0.001 0.000 0.301 61 V C 0.572 176.657 176.094 -0.015 0.000 1.066 61 V CA -0.452 61.835 62.300 -0.021 0.000 1.052 61 V CB 1.321 33.127 31.823 -0.029 0.000 1.021 61 V HN 0.729 nan 8.190 nan 0.000 0.480 62 S N 6.149 121.841 115.700 -0.013 0.000 3.919 62 S HA 0.259 4.728 4.470 -0.001 0.000 0.245 62 S C -0.217 174.378 174.600 -0.008 0.000 1.344 62 S CA -0.278 57.917 58.200 -0.009 0.000 0.896 62 S CB -0.322 62.874 63.200 -0.007 0.000 1.557 62 S HN 1.242 nan 8.310 nan 0.000 0.468 63 V N 0.880 120.790 119.914 -0.008 0.000 2.963 63 V HA 0.515 4.634 4.120 -0.001 0.000 0.306 63 V C -0.003 176.090 176.094 -0.001 0.000 1.077 63 V CA -0.702 61.595 62.300 -0.006 0.000 1.124 63 V CB 0.379 32.200 31.823 -0.004 0.000 0.987 63 V HN 0.894 nan 8.190 nan 0.000 0.487 64 E N 2.176 122.376 120.200 0.000 0.000 2.320 64 E HA 0.659 5.009 4.350 -0.001 0.000 0.264 64 E C -1.090 175.513 176.600 0.004 0.000 0.923 64 E CA -1.217 55.184 56.400 0.002 0.000 0.796 64 E CB 2.015 31.716 29.700 0.002 0.000 1.262 64 E HN 0.543 nan 8.360 nan 0.000 0.428 65 V N 1.745 121.661 119.914 0.004 0.000 2.557 65 V HA 0.253 4.373 4.120 -0.001 0.000 0.301 65 V C 1.317 177.413 176.094 0.003 0.000 1.026 65 V CA 1.780 64.083 62.300 0.005 0.000 1.137 65 V CB -0.176 31.649 31.823 0.004 0.000 0.917 65 V HN 1.075 nan 8.190 nan 0.000 0.484 66 G N 3.835 112.635 108.800 0.001 0.000 2.339 66 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.209 66 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.209 66 G C -0.075 174.814 174.900 -0.018 0.000 1.015 66 G CA -0.109 44.988 45.100 -0.005 0.000 0.635 66 G HN 0.664 nan 8.290 nan 0.000 0.499 67 D N 1.877 122.270 120.400 -0.012 0.000 2.449 67 D HA 0.391 5.030 4.640 -0.001 0.000 0.236 67 D C 0.886 177.166 176.300 -0.034 0.000 1.149 67 D CA 0.282 54.268 54.000 -0.023 0.000 0.878 67 D CB 0.692 41.491 40.800 -0.003 0.000 1.198 67 D HN 0.262 nan 8.370 nan 0.000 0.446 68 I N 1.740 122.250 120.570 -0.100 0.000 2.331 68 I HA 0.175 4.344 4.170 -0.001 0.000 0.292 68 I C 0.069 176.235 176.117 0.083 0.000 0.998 68 I CA -0.742 60.502 61.300 -0.094 0.000 1.267 68 I CB 0.984 38.640 38.000 -0.575 0.000 1.386 68 I HN -0.024 nan 8.210 nan 0.000 0.476 69 V N 6.649 126.656 119.914 0.156 0.000 2.347 69 V HA 0.298 4.417 4.120 -0.001 0.000 0.280 69 V C 0.225 176.459 176.094 0.233 0.000 1.021 69 V CA -0.666 61.743 62.300 0.181 0.000 0.847 69 V CB 1.489 33.408 31.823 0.159 0.000 0.990 69 V HN 0.737 nan 8.190 nan 0.000 0.444 70 Q N 4.960 124.893 119.800 0.222 0.000 2.431 70 Q HA 0.495 4.834 4.340 -0.001 0.000 0.249 70 Q C -1.062 175.012 176.000 0.124 0.000 1.025 70 Q CA -0.589 55.337 55.803 0.204 0.000 0.835 70 Q CB 1.035 29.970 28.738 0.328 0.000 1.207 70 Q HN 0.727 nan 8.270 nan 0.000 0.490 71 I N 4.996 125.639 120.570 0.122 0.000 2.352 71 I HA 0.154 4.323 4.170 -0.001 0.000 0.290 71 I C -0.345 175.769 176.117 -0.006 0.000 1.036 71 I CA -0.082 61.225 61.300 0.013 0.000 1.336 71 I CB 0.755 38.772 38.000 0.027 0.000 1.407 71 I HN 0.471 nan 8.210 nan 0.000 0.497 72 L N 6.767 127.906 121.223 -0.139 0.000 2.325 72 L HA 0.555 4.894 4.340 -0.001 0.000 0.279 72 L C -0.859 175.845 176.870 -0.276 0.000 1.054 72 L CA -0.413 54.382 54.840 -0.074 0.000 0.804 72 L CB 0.715 42.750 42.059 -0.040 0.000 1.200 72 L HN 0.366 nan 8.230 nan 0.000 0.436 73 F N 1.800 121.740 119.950 -0.017 0.000 2.529 73 F HA 0.384 4.910 4.527 -0.001 0.000 0.320 73 F C -1.694 174.098 175.800 -0.012 0.000 1.118 73 F CA -1.609 56.379 58.000 -0.020 0.000 0.915 73 F CB 1.735 40.723 39.000 -0.019 0.000 1.161 73 F HN 0.344 nan 8.300 nan 0.000 0.445 74 P HA 0.033 nan 4.420 nan 0.000 0.246 74 P C -1.010 176.337 177.300 0.078 0.000 1.686 74 P CA 0.338 63.488 63.100 0.082 0.000 0.867 74 P CB -0.293 31.436 31.700 0.048 0.000 1.733 75 E N -0.746 119.509 120.200 0.092 0.000 2.416 75 E HA 0.537 4.886 4.350 -0.001 0.000 0.273 75 E C -0.971 175.636 176.600 0.013 0.000 0.935 75 E CA -1.338 55.086 56.400 0.039 0.000 0.784 75 E CB 2.255 31.968 29.700 0.021 0.000 1.301 75 E HN -0.133 nan 8.360 nan 0.000 0.454 76 V N -1.032 118.870 119.914 -0.020 0.000 2.555 76 V HA 0.658 4.777 4.120 -0.001 0.000 0.302 76 V C -0.471 175.577 176.094 -0.076 0.000 1.038 76 V CA -0.918 61.361 62.300 -0.035 0.000 0.887 76 V CB 1.484 33.296 31.823 -0.019 0.000 0.991 76 V HN 0.545 nan 8.190 nan 0.000 0.434 77 V N 5.912 125.774 119.914 -0.086 0.000 2.370 77 V HA 0.513 4.633 4.120 -0.001 0.000 0.283 77 V C -2.257 173.779 176.094 -0.097 0.000 1.023 77 V CA -1.409 60.821 62.300 -0.117 0.000 0.857 77 V CB 1.921 33.664 31.823 -0.134 0.000 0.985 77 V HN 0.933 nan 8.190 nan 0.000 0.443 78 P HA 0.455 nan 4.420 nan 0.000 0.297 78 P C -0.864 176.405 177.300 -0.051 0.000 1.342 78 P CA -0.445 62.618 63.100 -0.063 0.000 0.801 78 P CB 1.116 32.790 31.700 -0.042 0.000 0.920 79 I N -0.681 119.846 120.570 -0.072 0.000 2.392 79 I HA 0.507 4.676 4.170 -0.001 0.000 0.295 79 I C 0.093 176.220 176.117 0.017 0.000 0.985 79 I CA -0.776 60.498 61.300 -0.044 0.000 1.221 79 I CB 1.417 39.326 38.000 -0.153 0.000 1.366 79 I HN 0.169 nan 8.210 nan 0.000 0.467 80 E N 4.728 124.999 120.200 0.119 0.000 1.963 80 E HA 0.096 4.445 4.350 -0.001 0.000 0.274 80 E C 0.586 177.380 176.600 0.323 0.000 1.061 80 E CA -0.091 56.425 56.400 0.192 0.000 0.847 80 E CB 0.675 30.538 29.700 0.271 0.000 1.083 80 E HN 0.863 nan 8.360 nan 0.000 0.402 81 E N 2.783 123.099 120.200 0.193 0.000 2.230 81 E HA 0.068 4.418 4.350 -0.001 0.000 0.192 81 E C 0.275 176.950 176.600 0.126 0.000 0.987 81 E CA 0.156 56.712 56.400 0.260 0.000 0.841 81 E CB 0.420 30.245 29.700 0.209 0.000 0.783 81 E HN 0.233 nan 8.360 nan 0.000 0.481 82 A N 0.905 123.608 122.820 -0.196 0.000 2.527 82 A HA 0.338 4.657 4.320 -0.001 0.000 0.293 82 A C 0.463 177.555 177.584 -0.821 0.000 1.117 82 A CA -0.739 50.923 52.037 -0.624 0.000 0.723 82 A CB 1.370 20.168 19.000 -0.336 0.000 1.313 82 A HN 0.136 nan 8.150 nan 0.000 0.411 83 L N 0.750 121.312 121.223 -1.103 0.000 2.034 83 L HA -0.201 4.138 4.340 -0.001 0.000 0.217 83 L C 1.599 178.250 176.870 -0.365 0.000 1.077 83 L CA 3.330 57.649 54.840 -0.868 0.000 0.769 83 L CB -0.877 40.841 42.059 -0.569 0.000 0.890 83 L HN 0.950 nan 8.230 nan 0.000 0.435 84 G N -1.448 107.190 108.800 -0.269 0.000 2.743 84 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.206 84 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.206 84 G C 0.783 175.619 174.900 -0.107 0.000 1.115 84 G CA -0.322 44.693 45.100 -0.141 0.000 0.782 84 G HN 0.145 nan 8.290 nan 0.000 0.524 85 K N 1.441 121.761 120.400 -0.135 0.000 2.349 85 K HA 0.242 4.561 4.320 -0.001 0.000 0.289 85 K C -0.754 175.816 176.600 -0.050 0.000 1.064 85 K CA 0.079 56.314 56.287 -0.087 0.000 0.947 85 K CB 0.406 32.849 32.500 -0.094 0.000 1.007 85 K HN 0.003 nan 8.250 nan 0.000 0.478 86 K N 4.135 124.518 120.400 -0.028 0.000 2.323 86 K HA 0.165 4.484 4.320 -0.001 0.000 0.259 86 K C -0.849 175.739 176.600 -0.021 0.000 0.947 86 K CA -0.658 55.621 56.287 -0.012 0.000 0.819 86 K CB 1.374 33.872 32.500 -0.004 0.000 1.109 86 K HN 0.511 nan 8.250 nan 0.000 0.429 87 K N 2.265 122.646 120.400 -0.032 0.000 2.207 87 K HA 0.287 4.607 4.320 -0.001 0.000 0.255 87 K C -0.633 175.937 176.600 -0.050 0.000 0.941 87 K CA -0.966 55.297 56.287 -0.039 0.000 0.825 87 K CB 1.423 33.904 32.500 -0.032 0.000 1.119 87 K HN 0.067 nan 8.250 nan 0.000 0.430 88 K N 4.402 124.785 120.400 -0.028 0.000 2.307 88 K HA 0.087 4.406 4.320 -0.001 0.000 0.285 88 K C -1.012 175.576 176.600 -0.021 0.000 1.073 88 K CA -0.264 56.011 56.287 -0.021 0.000 0.996 88 K CB -0.191 32.308 32.500 -0.001 0.000 0.994 88 K HN 0.653 nan 8.250 nan 0.000 0.452 89 L N 5.004 126.200 121.223 -0.045 0.000 2.341 89 L HA 0.466 4.806 4.340 -0.001 0.000 0.278 89 L C -0.986 175.870 176.870 -0.022 0.000 1.005 89 L CA -0.464 54.350 54.840 -0.044 0.000 0.818 89 L CB 1.506 43.486 42.059 -0.131 0.000 1.259 89 L HN 0.679 nan 8.230 nan 0.000 0.418 90 N N 3.772 122.482 118.700 0.016 0.000 2.514 90 N HA 0.153 4.892 4.740 -0.001 0.000 0.277 90 N C -0.283 175.245 175.510 0.030 0.000 1.126 90 N CA -0.495 52.573 53.050 0.030 0.000 0.978 90 N CB 1.831 40.353 38.487 0.057 0.000 1.106 90 N HN 0.454 nan 8.380 nan 0.000 0.461 91 L N 2.522 123.762 121.223 0.029 0.000 2.477 91 L HA 0.107 4.447 4.340 -0.001 0.000 0.272 91 L C -0.326 176.624 176.870 0.134 0.000 1.157 91 L CA 0.776 55.625 54.840 0.015 0.000 0.889 91 L CB -0.199 41.811 42.059 -0.081 0.000 1.158 91 L HN 0.405 nan 8.230 nan 0.000 0.473 92 D N 4.830 125.286 120.400 0.093 0.000 2.732 92 D HA 0.507 5.147 4.640 -0.001 0.000 0.229 92 D C -0.930 175.431 176.300 0.103 0.000 1.152 92 D CA -0.151 53.937 54.000 0.147 0.000 0.854 92 D CB 1.892 42.744 40.800 0.087 0.000 1.590 92 D HN 0.473 nan 8.370 nan 0.000 0.468 93 M N 2.094 121.781 119.600 0.145 0.000 1.999 93 M HA 0.310 4.790 4.480 -0.001 0.000 0.299 93 M C -1.204 174.999 176.300 -0.161 0.000 0.900 93 M CA -0.782 54.516 55.300 -0.003 0.000 0.904 93 M CB 1.785 34.532 32.600 0.245 0.000 1.477 93 M HN -0.019 nan 8.290 nan 0.000 0.403 94 V N 4.027 123.778 119.914 -0.272 0.000 2.370 94 V HA 0.482 4.602 4.120 -0.001 0.000 0.279 94 V C -0.904 175.055 176.094 -0.225 0.000 1.029 94 V CA -0.336 61.878 62.300 -0.144 0.000 0.870 94 V CB 0.719 32.492 31.823 -0.082 0.000 0.984 94 V HN 0.601 nan 8.190 nan 0.000 0.451 95 Y N 3.746 124.182 120.300 0.227 0.000 2.605 95 Y HA 0.711 5.260 4.550 -0.001 0.000 0.343 95 Y C -0.325 175.696 175.900 0.201 0.000 1.036 95 Y CA -1.102 57.138 58.100 0.233 0.000 1.065 95 Y CB 2.011 40.577 38.460 0.177 0.000 1.288 95 Y HN 0.556 nan 8.280 nan 0.000 0.481 96 L N 1.433 122.851 121.223 0.324 0.000 2.317 96 L HA 0.733 5.072 4.340 -0.001 0.000 0.281 96 L C -1.209 175.734 176.870 0.122 0.000 1.024 96 L CA -0.657 54.274 54.840 0.151 0.000 0.810 96 L CB 1.296 43.377 42.059 0.035 0.000 1.240 96 L HN 0.456 nan 8.230 nan 0.000 0.427 97 V N 4.717 124.674 119.914 0.071 0.000 2.439 97 V HA 0.144 4.263 4.120 -0.001 0.000 0.271 97 V C 1.270 177.382 176.094 0.031 0.000 1.040 97 V CA 0.640 62.968 62.300 0.046 0.000 1.002 97 V CB 0.500 32.340 31.823 0.029 0.000 1.000 97 V HN 1.044 nan 8.190 nan 0.000 0.477 98 T N 0.514 115.087 114.554 0.031 0.000 3.033 98 T HA 0.146 4.495 4.350 -0.001 0.000 0.248 98 T C 0.303 175.010 174.700 0.013 0.000 1.040 98 T CA 0.448 62.560 62.100 0.020 0.000 1.133 98 T CB 0.282 69.166 68.868 0.025 0.000 0.895 98 T HN 0.598 nan 8.240 nan 0.000 0.465 99 D N -0.449 119.958 120.400 0.013 0.000 2.836 99 D HA 0.465 5.105 4.640 -0.001 0.000 0.215 99 D C -1.852 174.453 176.300 0.008 0.000 1.255 99 D CA -0.522 53.483 54.000 0.009 0.000 0.822 99 D CB 2.198 43.002 40.800 0.007 0.000 1.656 99 D HN 0.052 nan 8.370 nan 0.000 0.511 100 V N 3.518 123.436 119.914 0.006 0.000 2.495 100 V HA 0.452 4.571 4.120 -0.001 0.000 0.298 100 V C 0.034 176.130 176.094 0.004 0.000 1.031 100 V CA -0.756 61.547 62.300 0.004 0.000 0.871 100 V CB 1.573 33.398 31.823 0.003 0.000 0.988 100 V HN 0.671 nan 8.190 nan 0.000 0.432 101 D N 3.138 123.540 120.400 0.004 0.000 2.511 101 D HA 0.192 4.832 4.640 -0.001 0.000 0.276 101 D C 0.843 177.144 176.300 0.002 0.000 1.220 101 D CA -0.518 53.484 54.000 0.003 0.000 1.077 101 D CB 0.809 41.611 40.800 0.004 0.000 1.126 101 D HN 0.399 nan 8.370 nan 0.000 0.583 102 E N -0.541 119.660 120.200 0.002 0.000 2.077 102 E HA -0.115 4.235 4.350 -0.001 0.000 0.193 102 E C 1.655 178.255 176.600 0.000 0.000 0.989 102 E CA 1.791 58.191 56.400 0.001 0.000 0.800 102 E CB -0.424 29.276 29.700 0.001 0.000 0.746 102 E HN 0.496 nan 8.360 nan 0.000 0.452 103 S N 0.128 115.828 115.700 0.001 0.000 2.754 103 S HA 0.072 4.541 4.470 -0.001 0.000 0.223 103 S C 0.466 175.066 174.600 0.000 0.000 0.951 103 S CA 0.263 58.463 58.200 0.000 0.000 0.954 103 S CB -0.518 62.682 63.200 0.000 0.000 0.780 103 S HN 0.316 nan 8.310 nan 0.000 0.509 104 N N 1.263 119.963 118.700 0.000 0.000 2.708 104 N HA -0.219 4.520 4.740 -0.001 0.000 0.251 104 N C -0.300 175.211 175.510 0.001 0.000 1.123 104 N CA 0.965 54.015 53.050 0.000 0.000 0.739 104 N CB -1.226 37.260 38.487 -0.002 0.000 1.113 104 N HN 0.703 nan 8.380 nan 0.000 0.561 105 K N 0.476 120.878 120.400 0.003 0.000 2.310 105 K HA 0.471 4.791 4.320 -0.001 0.000 0.290 105 K C -0.440 176.163 176.600 0.004 0.000 1.077 105 K CA 0.116 56.406 56.287 0.004 0.000 0.922 105 K CB 0.340 32.843 32.500 0.005 0.000 1.057 105 K HN 0.279 nan 8.250 nan 0.000 0.479 106 A N 3.738 126.559 122.820 0.001 0.000 2.301 106 A HA 0.270 4.589 4.320 -0.001 0.000 0.298 106 A C -0.325 177.256 177.584 -0.005 0.000 1.185 106 A CA -0.505 51.532 52.037 -0.000 0.000 0.830 106 A CB 0.645 19.645 19.000 -0.001 0.000 1.112 106 A HN 0.713 nan 8.150 nan 0.000 0.508 107 T N 4.006 118.563 114.554 0.003 0.000 2.723 107 T HA 0.429 4.779 4.350 -0.001 0.000 0.297 107 T C -0.101 174.604 174.700 0.008 0.000 0.925 107 T CA 0.208 62.314 62.100 0.009 0.000 1.030 107 T CB -0.321 68.559 68.868 0.020 0.000 0.905 107 T HN 0.421 nan 8.240 nan 0.000 0.502 108 L N 3.663 124.869 121.223 -0.028 0.000 2.295 108 L HA 0.520 4.859 4.340 -0.001 0.000 0.285 108 L C 0.393 177.315 176.870 0.086 0.000 1.035 108 L CA -0.716 54.104 54.840 -0.033 0.000 0.806 108 L CB 1.307 43.168 42.059 -0.330 0.000 1.214 108 L HN 0.422 nan 8.230 nan 0.000 0.426 109 K N 2.698 123.229 120.400 0.218 0.000 2.274 109 K HA 0.320 4.639 4.320 -0.001 0.000 0.262 109 K C -0.555 176.325 176.600 0.467 0.000 0.961 109 K CA -0.815 55.644 56.287 0.288 0.000 0.833 109 K CB 1.011 33.614 32.500 0.172 0.000 1.102 109 K HN 0.462 nan 8.250 nan 0.000 0.436 110 N N 3.474 122.513 118.700 0.565 0.000 2.365 110 N HA -0.099 4.640 4.740 -0.001 0.000 0.265 110 N C 0.391 176.149 175.510 0.413 0.000 1.288 110 N CA 0.359 53.715 53.050 0.510 0.000 0.869 110 N CB 0.120 38.947 38.487 0.566 0.000 1.071 110 N HN 0.537 nan 8.380 nan 0.000 0.480 111 Y N 2.556 122.970 120.300 0.190 0.000 2.096 111 Y HA -0.397 4.152 4.550 -0.001 0.000 0.278 111 Y C 1.860 177.845 175.900 0.142 0.000 1.192 111 Y CA 1.757 59.944 58.100 0.145 0.000 1.143 111 Y CB -0.264 38.257 38.460 0.100 0.000 0.963 111 Y HN 0.715 nan 8.280 nan 0.000 0.505 112 F N -0.876 119.163 119.950 0.148 0.000 2.075 112 F HA -0.260 4.266 4.527 -0.001 0.000 0.297 112 F C 1.668 177.391 175.800 -0.128 0.000 1.113 112 F CA 2.052 60.015 58.000 -0.062 0.000 1.218 112 F CB -0.886 37.944 39.000 -0.284 0.000 0.984 112 F HN 0.070 nan 8.300 nan 0.000 0.472 113 W N 0.142 121.526 121.300 0.140 0.000 2.465 113 W HA 0.043 4.703 4.660 -0.001 0.000 0.268 113 W C 2.396 178.870 176.519 -0.075 0.000 1.242 113 W CA 1.013 58.381 57.345 0.039 0.000 1.248 113 W CB -0.825 28.764 29.460 0.215 0.000 1.118 113 W HN 0.106 nan 8.180 nan 0.000 0.587 114 A N -0.500 122.370 122.820 0.084 0.000 2.169 114 A HA 0.028 4.347 4.320 -0.001 0.000 0.212 114 A C 1.826 179.294 177.584 -0.193 0.000 1.153 114 A CA 0.891 52.900 52.037 -0.046 0.000 0.756 114 A CB -0.445 18.520 19.000 -0.060 0.000 0.813 114 A HN 0.368 nan 8.150 nan 0.000 0.471 115 M N -0.179 119.255 119.600 -0.276 0.000 2.429 115 M HA 0.157 4.636 4.480 -0.001 0.000 0.265 115 M C 1.498 177.640 176.300 -0.265 0.000 1.120 115 M CA 1.157 56.278 55.300 -0.299 0.000 1.173 115 M CB -0.040 32.392 32.600 -0.280 0.000 1.343 115 M HN 0.455 nan 8.290 nan 0.000 0.464 116 I N -1.097 119.256 120.570 -0.362 0.000 3.686 116 I HA 0.183 4.352 4.170 -0.001 0.000 0.308 116 I C -0.230 175.819 176.117 -0.113 0.000 1.254 116 I CA -0.103 61.026 61.300 -0.285 0.000 1.175 116 I CB -0.658 37.080 38.000 -0.437 0.000 1.009 116 I HN 0.111 nan 8.210 nan 0.000 0.459 117 E N 1.411 121.557 120.200 -0.090 0.000 2.384 117 E HA 0.106 4.455 4.350 -0.001 0.000 0.266 117 E C 0.727 177.306 176.600 -0.035 0.000 1.012 117 E CA 0.409 56.785 56.400 -0.039 0.000 0.901 117 E CB 0.685 30.357 29.700 -0.048 0.000 0.967 117 E HN 0.494 nan 8.360 nan 0.000 0.435 118 S N 0.251 115.944 115.700 -0.012 0.000 2.981 118 S HA -0.241 4.228 4.470 -0.001 0.000 0.274 118 S C 0.088 174.690 174.600 0.003 0.000 1.297 118 S CA 0.570 58.767 58.200 -0.005 0.000 1.266 118 S CB -1.090 62.102 63.200 -0.014 0.000 1.542 118 S HN 0.498 nan 8.310 nan 0.000 0.674 119 L N 3.421 124.644 121.223 0.001 0.000 2.360 119 L HA 0.417 4.756 4.340 -0.001 0.000 0.276 119 L C -0.146 176.762 176.870 0.063 0.000 1.121 119 L CA 0.488 55.335 54.840 0.012 0.000 0.845 119 L CB 0.533 42.568 42.059 -0.039 0.000 1.143 119 L HN 0.043 nan 8.230 nan 0.000 0.452 120 D N 3.834 124.285 120.400 0.085 0.000 2.185 120 D HA 0.379 5.018 4.640 -0.001 0.000 0.247 120 D C -1.130 175.247 176.300 0.128 0.000 1.027 120 D CA -0.174 53.878 54.000 0.088 0.000 0.861 120 D CB 2.700 43.532 40.800 0.054 0.000 1.202 120 D HN 0.342 nan 8.370 nan 0.000 0.453 121 V N 3.329 123.285 119.914 0.071 0.000 2.483 121 V HA 0.373 4.492 4.120 -0.001 0.000 0.297 121 V C -2.497 173.550 176.094 -0.079 0.000 1.027 121 V CA -1.950 60.334 62.300 -0.026 0.000 0.855 121 V CB 2.258 34.063 31.823 -0.029 0.000 0.995 121 V HN 0.379 nan 8.190 nan 0.000 0.424 122 P HA 0.208 nan 4.420 nan 0.000 0.274 122 P C 0.354 177.592 177.300 -0.103 0.000 1.256 122 P CA -0.111 62.934 63.100 -0.091 0.000 0.795 122 P CB 0.911 32.559 31.700 -0.087 0.000 1.038 123 N N 0.640 119.298 118.700 -0.071 0.000 2.223 123 N HA -0.177 4.563 4.740 -0.001 0.000 0.185 123 N C 1.811 177.275 175.510 -0.076 0.000 1.016 123 N CA 1.679 54.690 53.050 -0.064 0.000 0.863 123 N CB -0.684 37.778 38.487 -0.042 0.000 0.983 123 N HN 0.421 nan 8.380 nan 0.000 0.429 124 A N 0.452 123.222 122.820 -0.082 0.000 1.917 124 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 124 A C 2.191 179.711 177.584 -0.107 0.000 1.182 124 A CA 1.370 53.357 52.037 -0.083 0.000 0.633 124 A CB -0.756 18.196 19.000 -0.079 0.000 0.819 124 A HN 0.430 nan 8.150 nan 0.000 0.448 125 I N -0.033 120.439 120.570 -0.163 0.000 2.286 125 I HA -0.176 3.994 4.170 -0.001 0.000 0.245 125 I C 2.656 178.683 176.117 -0.150 0.000 1.104 125 I CA 1.647 62.822 61.300 -0.207 0.000 1.397 125 I CB -0.505 37.255 38.000 -0.400 0.000 1.072 125 I HN 0.514 nan 8.210 nan 0.000 0.417 126 T N -1.775 112.703 114.554 -0.128 0.000 3.098 126 T HA -0.077 4.273 4.350 -0.001 0.000 0.266 126 T C 1.647 176.310 174.700 -0.060 0.000 1.145 126 T CA 0.666 62.712 62.100 -0.089 0.000 1.092 126 T CB -0.280 68.541 68.868 -0.078 0.000 0.908 126 T HN 0.295 nan 8.240 nan 0.000 0.526 127 K N 1.412 121.778 120.400 -0.057 0.000 2.211 127 K HA -0.006 4.313 4.320 -0.001 0.000 0.203 127 K C 1.554 178.140 176.600 -0.024 0.000 1.050 127 K CA 1.288 57.553 56.287 -0.037 0.000 0.945 127 K CB -0.274 32.205 32.500 -0.036 0.000 0.732 127 K HN 0.678 nan 8.250 nan 0.000 0.451 128 T N -0.719 113.820 114.554 -0.026 0.000 2.865 128 T HA 0.092 4.442 4.350 -0.001 0.000 0.302 128 T C 0.817 175.524 174.700 0.012 0.000 1.078 128 T CA -0.727 61.372 62.100 -0.002 0.000 0.942 128 T CB 0.593 69.460 68.868 -0.001 0.000 1.387 128 T HN 0.166 nan 8.240 nan 0.000 0.557 129 T N -0.412 114.173 114.554 0.052 0.000 2.766 129 T HA 0.168 4.517 4.350 -0.001 0.000 0.295 129 T C 1.187 175.930 174.700 0.070 0.000 1.024 129 T CA -0.720 61.429 62.100 0.081 0.000 1.018 129 T CB 0.054 69.009 68.868 0.144 0.000 1.002 129 T HN 0.520 nan 8.240 nan 0.000 0.532 130 N N -0.205 118.542 118.700 0.077 0.000 2.364 130 N HA -0.078 4.661 4.740 -0.001 0.000 0.183 130 N C 1.287 176.797 175.510 -0.001 0.000 1.022 130 N CA 0.713 53.775 53.050 0.021 0.000 0.883 130 N CB -0.518 38.009 38.487 0.066 0.000 0.965 130 N HN 0.713 nan 8.380 nan 0.000 0.438 131 F N 2.053 122.026 119.950 0.038 0.000 2.134 131 F HA -0.049 4.477 4.527 -0.001 0.000 0.299 131 F C 2.222 178.041 175.800 0.032 0.000 1.097 131 F CA 1.116 59.224 58.000 0.181 0.000 1.264 131 F CB -0.373 38.810 39.000 0.304 0.000 1.001 131 F HN -0.008 nan 8.300 nan 0.000 0.479 132 A N 0.623 123.327 122.820 -0.193 0.000 1.930 132 A HA -0.096 4.224 4.320 -0.001 0.000 0.217 132 A C 2.198 179.645 177.584 -0.227 0.000 1.175 132 A CA 1.919 53.782 52.037 -0.290 0.000 0.627 132 A CB -1.154 17.780 19.000 -0.109 0.000 0.815 132 A HN 0.497 nan 8.150 nan 0.000 0.443 133 I N -0.170 120.298 120.570 -0.170 0.000 2.286 133 I HA -0.166 4.003 4.170 -0.001 0.000 0.245 133 I C 2.080 178.106 176.117 -0.152 0.000 1.104 133 I CA 0.636 61.862 61.300 -0.124 0.000 1.397 133 I CB -0.220 37.704 38.000 -0.126 0.000 1.072 133 I HN 0.195 nan 8.210 nan 0.000 0.417 134 I N 0.728 121.116 120.570 -0.305 0.000 2.226 134 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 134 I C 2.197 178.055 176.117 -0.432 0.000 1.100 134 I CA 1.757 62.804 61.300 -0.422 0.000 1.374 134 I CB -1.185 36.394 38.000 -0.702 0.000 1.057 134 I HN 0.286 nan 8.210 nan 0.000 0.413 135 D N -0.279 119.809 120.400 -0.521 0.000 2.219 135 D HA -0.243 4.396 4.640 -0.001 0.000 0.205 135 D C 2.128 178.272 176.300 -0.261 0.000 0.970 135 D CA 0.933 54.608 54.000 -0.542 0.000 0.851 135 D CB -0.015 40.381 40.800 -0.672 0.000 0.943 135 D HN 0.373 nan 8.370 nan 0.000 0.488 136 Y N 0.062 120.197 120.300 -0.274 0.000 2.176 136 Y HA -0.012 4.538 4.550 -0.001 0.000 0.291 136 Y C 1.867 177.685 175.900 -0.135 0.000 1.122 136 Y CA 0.978 58.974 58.100 -0.173 0.000 1.128 136 Y CB -0.553 37.818 38.460 -0.148 0.000 1.005 136 Y HN -0.078 nan 8.280 nan 0.000 0.509 137 L N 0.491 121.609 121.223 -0.174 0.000 2.013 137 L HA -0.161 4.178 4.340 -0.001 0.000 0.212 137 L C 0.457 177.213 176.870 -0.189 0.000 1.073 137 L CA 1.480 56.201 54.840 -0.198 0.000 0.753 137 L CB -0.654 41.388 42.059 -0.029 0.000 0.890 137 L HN 0.181 nan 8.230 nan 0.000 0.432 138 I N 0.118 120.613 120.570 -0.124 0.000 2.269 138 I HA 0.218 4.388 4.170 -0.001 0.000 0.293 138 I C -0.739 175.333 176.117 -0.077 0.000 1.106 138 I CA 0.201 61.479 61.300 -0.037 0.000 1.248 138 I CB 0.397 38.458 38.000 0.102 0.000 1.444 138 I HN 0.012 nan 8.210 nan 0.000 0.497 139 D N 7.584 127.929 120.400 -0.092 0.000 2.861 139 D HA 0.307 4.946 4.640 -0.001 0.000 0.216 139 D C -2.173 174.076 176.300 -0.084 0.000 1.323 139 D CA -1.355 52.592 54.000 -0.088 0.000 0.917 139 D CB 2.626 43.335 40.800 -0.152 0.000 1.582 139 D HN 0.053 nan 8.370 nan 0.000 0.576 140 P HA -0.019 nan 4.420 nan 0.000 0.229 140 P C 0.546 177.807 177.300 -0.066 0.000 1.160 140 P CA 0.440 63.490 63.100 -0.083 0.000 0.777 140 P CB 0.424 32.044 31.700 -0.134 0.000 0.814 141 N N 0.401 119.064 118.700 -0.062 0.000 2.396 141 N HA -0.054 4.685 4.740 -0.001 0.000 0.180 141 N C 1.489 176.963 175.510 -0.059 0.000 1.028 141 N CA 0.984 54.005 53.050 -0.049 0.000 0.893 141 N CB 0.093 38.556 38.487 -0.040 0.000 0.967 141 N HN 0.377 nan 8.380 nan 0.000 0.440 142 K N 0.086 120.431 120.400 -0.091 0.000 2.325 142 K HA 0.138 4.457 4.320 -0.001 0.000 0.203 142 K C 0.181 176.719 176.600 -0.103 0.000 1.128 142 K CA -0.297 55.925 56.287 -0.109 0.000 0.931 142 K CB 0.239 32.627 32.500 -0.188 0.000 1.125 142 K HN 0.019 nan 8.250 nan 0.000 0.487 143 N N 2.505 121.134 118.700 -0.117 0.000 2.395 143 N HA -0.030 4.709 4.740 -0.001 0.000 0.246 143 N C 0.480 175.946 175.510 -0.074 0.000 1.246 143 N CA 0.259 53.243 53.050 -0.109 0.000 0.879 143 N CB 0.326 38.742 38.487 -0.118 0.000 1.098 143 N HN 0.165 nan 8.380 nan 0.000 0.444 144 N N 0.563 119.215 118.700 -0.079 0.000 2.289 144 N HA -0.072 4.667 4.740 -0.001 0.000 0.184 144 N C 0.147 175.630 175.510 -0.045 0.000 1.016 144 N CA 0.838 53.853 53.050 -0.058 0.000 0.872 144 N CB 0.291 38.734 38.487 -0.073 0.000 0.973 144 N HN 0.391 nan 8.380 nan 0.000 0.433 145 L N 0.458 121.639 121.223 -0.070 0.000 2.333 145 L HA 0.373 4.713 4.340 -0.001 0.000 0.269 145 L C -0.142 176.770 176.870 0.071 0.000 1.010 145 L CA -0.980 53.851 54.840 -0.015 0.000 0.818 145 L CB 1.920 43.821 42.059 -0.263 0.000 1.306 145 L HN -0.087 nan 8.230 nan 0.000 0.430 146 M N 1.654 121.354 119.600 0.168 0.000 2.239 146 M HA 0.217 4.696 4.480 -0.001 0.000 0.348 146 M C -0.655 175.612 176.300 -0.054 0.000 1.239 146 M CA 0.470 55.767 55.300 -0.006 0.000 1.114 146 M CB 0.489 33.044 32.600 -0.074 0.000 1.641 146 M HN 0.486 nan 8.290 nan 0.000 0.453 147 S N 4.454 120.004 115.700 -0.250 0.000 2.538 147 S HA 0.499 4.968 4.470 -0.001 0.000 0.288 147 S C -0.609 173.755 174.600 -0.393 0.000 1.108 147 S CA -0.598 57.502 58.200 -0.167 0.000 0.971 147 S CB 1.053 64.262 63.200 0.016 0.000 1.041 147 S HN 0.703 nan 8.310 nan 0.000 0.483 148 Y N 1.376 121.653 120.300 -0.038 0.000 2.607 148 Y HA 0.533 5.083 4.550 -0.001 0.000 0.276 148 Y C 1.434 177.393 175.900 0.098 0.000 1.117 148 Y CA 0.345 58.419 58.100 -0.043 0.000 1.273 148 Y CB 0.513 38.828 38.460 -0.241 0.000 1.282 148 Y HN 0.841 nan 8.280 nan 0.000 0.514 149 G N -0.923 108.098 108.800 0.369 0.000 2.646 149 G HA2 0.481 4.440 3.960 -0.001 0.000 0.291 149 G HA3 0.481 4.440 3.960 -0.001 0.000 0.291 149 G C -2.216 172.799 174.900 0.191 0.000 1.445 149 G CA -0.800 44.428 45.100 0.213 0.000 0.814 149 G HN 0.020 nan 8.290 nan 0.000 0.495 150 Y N -1.069 119.224 120.300 -0.013 0.000 2.391 150 Y HA 0.800 5.350 4.550 -0.001 0.000 0.341 150 Y C -1.439 174.472 175.900 0.019 0.000 0.965 150 Y CA -2.242 55.929 58.100 0.117 0.000 1.067 150 Y CB 1.459 40.098 38.460 0.298 0.000 1.199 150 Y HN 0.329 nan 8.280 nan 0.000 0.450 151 F N 5.927 126.103 119.950 0.377 0.000 2.404 151 F HA 0.555 5.082 4.527 -0.001 0.000 0.354 151 F C -0.470 175.663 175.800 0.554 0.000 1.122 151 F CA -1.064 57.105 58.000 0.282 0.000 1.080 151 F CB 1.103 40.204 39.000 0.168 0.000 1.131 151 F HN 0.648 nan 8.300 nan 0.000 0.471 152 F N 3.229 123.477 119.950 0.496 0.000 2.574 152 F HA 0.438 4.964 4.527 -0.001 0.000 0.313 152 F C -0.940 175.029 175.800 0.282 0.000 1.130 152 F CA -1.251 56.989 58.000 0.400 0.000 0.936 152 F CB 1.305 40.445 39.000 0.233 0.000 1.219 152 F HN 0.391 nan 8.300 nan 0.000 0.445 153 N N 3.890 122.896 118.700 0.511 0.000 2.406 153 N HA 0.035 4.774 4.740 -0.001 0.000 0.265 153 N C 0.530 176.076 175.510 0.059 0.000 1.203 153 N CA 0.393 53.379 53.050 -0.106 0.000 0.945 153 N CB 1.558 39.797 38.487 -0.413 0.000 1.165 153 N HN 0.816 nan 8.380 nan 0.000 0.485 154 S N 2.214 117.943 115.700 0.049 0.000 2.370 154 S HA -0.202 4.267 4.470 -0.001 0.000 0.226 154 S C 2.006 176.644 174.600 0.063 0.000 1.033 154 S CA 1.792 60.163 58.200 0.286 0.000 1.011 154 S CB -0.199 63.202 63.200 0.335 0.000 0.852 154 S HN 0.851 nan 8.310 nan 0.000 0.457 155 S N 2.770 118.322 115.700 -0.247 0.000 2.368 155 S HA -0.119 4.350 4.470 -0.001 0.000 0.225 155 S C 1.996 176.446 174.600 -0.249 0.000 1.030 155 S CA 1.331 59.397 58.200 -0.224 0.000 0.999 155 S CB -0.989 62.015 63.200 -0.326 0.000 0.844 155 S HN 0.730 nan 8.310 nan 0.000 0.459 156 I N -2.507 117.818 120.570 -0.408 0.000 2.394 156 I HA 0.145 4.314 4.170 -0.001 0.000 0.251 156 I C 1.281 177.006 176.117 -0.654 0.000 1.136 156 I CA 1.180 62.136 61.300 -0.573 0.000 1.425 156 I CB -0.553 36.972 38.000 -0.791 0.000 1.079 156 I HN 0.133 nan 8.210 nan 0.000 0.425 157 F N 1.299 121.062 119.950 -0.311 0.000 2.639 157 F HA 0.538 5.064 4.527 -0.001 0.000 0.300 157 F C 2.244 177.993 175.800 -0.085 0.000 1.109 157 F CA 0.177 57.985 58.000 -0.320 0.000 1.335 157 F CB -0.064 38.446 39.000 -0.817 0.000 1.014 157 F HN 0.012 nan 8.300 nan 0.000 0.537 158 A N 0.410 123.265 122.820 0.059 0.000 1.929 158 A HA 0.193 4.512 4.320 -0.001 0.000 0.216 158 A C 1.949 179.562 177.584 0.049 0.000 1.176 158 A CA 0.890 52.971 52.037 0.073 0.000 0.628 158 A CB -1.095 17.923 19.000 0.030 0.000 0.816 158 A HN 0.326 nan 8.150 nan 0.000 0.444 159 G N -0.170 108.634 108.800 0.007 0.000 2.630 159 G HA2 0.313 4.272 3.960 -0.001 0.000 0.236 159 G HA3 0.313 4.272 3.960 -0.001 0.000 0.236 159 G C 0.101 175.012 174.900 0.019 0.000 1.248 159 G CA -0.444 44.656 45.100 0.001 0.000 0.844 159 G HN 0.289 nan 8.290 nan 0.000 0.588 160 K N 0.612 121.019 120.400 0.012 0.000 2.401 160 K HA 0.327 4.646 4.320 -0.001 0.000 0.278 160 K C 0.725 177.327 176.600 0.003 0.000 1.018 160 K CA -0.135 56.160 56.287 0.012 0.000 0.981 160 K CB 0.716 33.220 32.500 0.007 0.000 0.933 160 K HN 0.545 nan 8.250 nan 0.000 0.477 161 A N 3.176 125.996 122.820 0.001 0.000 2.483 161 A HA 0.090 4.409 4.320 -0.001 0.000 0.238 161 A C 0.275 177.848 177.584 -0.017 0.000 1.070 161 A CA 0.080 52.109 52.037 -0.013 0.000 0.770 161 A CB -0.299 18.687 19.000 -0.024 0.000 1.008 161 A HN 0.797 nan 8.150 nan 0.000 0.497 162 T N 0.613 115.154 114.554 -0.021 0.000 2.940 162 T HA 0.362 4.711 4.350 -0.001 0.000 0.309 162 T C 0.399 175.087 174.700 -0.019 0.000 1.056 162 T CA 0.087 62.177 62.100 -0.018 0.000 1.137 162 T CB -0.344 68.514 68.868 -0.017 0.000 0.976 162 T HN 0.905 nan 8.240 nan 0.000 0.547 163 I N 0.553 121.115 120.570 -0.014 0.000 2.556 163 I HA 0.262 4.432 4.170 -0.001 0.000 0.284 163 I C 0.274 176.383 176.117 -0.013 0.000 1.114 163 I CA -0.602 60.690 61.300 -0.014 0.000 1.418 163 I CB 0.206 38.199 38.000 -0.011 0.000 1.394 163 I HN 0.504 nan 8.210 nan 0.000 0.552 164 N N 5.957 124.648 118.700 -0.016 0.000 2.529 164 N HA 0.215 4.954 4.740 -0.001 0.000 0.278 164 N C -0.539 174.966 175.510 -0.009 0.000 1.146 164 N CA -0.632 52.410 53.050 -0.014 0.000 0.980 164 N CB 1.204 39.679 38.487 -0.020 0.000 1.124 164 N HN 0.643 nan 8.380 nan 0.000 0.458 165 R N 1.260 121.758 120.500 -0.004 0.000 2.347 165 R HA 0.181 4.521 4.340 -0.001 0.000 0.304 165 R C 0.157 176.458 176.300 0.002 0.000 1.072 165 R CA -0.353 55.747 56.100 0.001 0.000 0.980 165 R CB 0.391 30.694 30.300 0.005 0.000 0.986 165 R HN 0.587 nan 8.270 nan 0.000 0.448 166 K N 2.033 122.435 120.400 0.003 0.000 3.495 166 K HA -0.320 3.999 4.320 -0.001 0.000 0.315 166 K C 0.270 176.869 176.600 -0.001 0.000 1.301 166 K CA 1.069 57.359 56.287 0.004 0.000 0.985 166 K CB -1.520 30.985 32.500 0.009 0.000 1.244 166 K HN 1.074 nan 8.250 nan 0.000 0.433 167 A N 0.061 122.877 122.820 -0.006 0.000 2.783 167 A HA -0.297 4.023 4.320 -0.001 0.000 0.292 167 A C 0.299 177.876 177.584 -0.013 0.000 1.495 167 A CA 2.011 54.041 52.037 -0.012 0.000 0.787 167 A CB -1.421 17.571 19.000 -0.013 0.000 1.017 167 A HN 0.540 nan 8.150 nan 0.000 0.516 168 E N -0.528 119.666 120.200 -0.009 0.000 2.602 168 E HA 0.460 4.809 4.350 -0.001 0.000 0.255 168 E C 0.250 176.842 176.600 -0.012 0.000 1.268 168 E CA -0.225 56.171 56.400 -0.007 0.000 1.007 168 E CB 0.426 30.126 29.700 0.000 0.000 1.208 168 E HN 0.342 nan 8.360 nan 0.000 0.584 169 T N 1.280 115.829 114.554 -0.007 0.000 2.728 169 T HA 0.269 4.618 4.350 -0.001 0.000 0.296 169 T C -0.518 174.184 174.700 0.004 0.000 0.940 169 T CA -0.310 61.785 62.100 -0.007 0.000 1.013 169 T CB 0.623 69.488 68.868 -0.004 0.000 0.912 169 T HN 0.215 nan 8.240 nan 0.000 0.484 170 S N 2.085 117.788 115.700 0.005 0.000 2.621 170 S HA 0.619 5.089 4.470 -0.001 0.000 0.302 170 S C 0.327 174.951 174.600 0.040 0.000 1.093 170 S CA -1.045 57.168 58.200 0.021 0.000 1.017 170 S CB 1.421 64.629 63.200 0.013 0.000 1.077 170 S HN 0.814 nan 8.310 nan 0.000 0.517 171 S N 0.956 116.694 115.700 0.063 0.000 2.601 171 S HA 0.506 4.976 4.470 -0.001 0.000 0.271 171 S C 1.262 175.929 174.600 0.113 0.000 1.305 171 S CA -0.337 57.917 58.200 0.091 0.000 1.022 171 S CB 0.940 64.207 63.200 0.112 0.000 0.940 171 S HN 0.853 nan 8.310 nan 0.000 0.525 172 A N 1.026 123.919 122.820 0.122 0.000 2.024 172 A HA -0.156 4.163 4.320 -0.001 0.000 0.220 172 A C 1.983 179.680 177.584 0.188 0.000 1.164 172 A CA 2.193 54.304 52.037 0.123 0.000 0.643 172 A CB -1.451 17.593 19.000 0.074 0.000 0.806 172 A HN 1.130 nan 8.150 nan 0.000 0.451 173 H N 0.038 119.203 119.070 0.158 0.000 2.299 173 H HA -0.092 4.463 4.556 -0.001 0.000 0.302 173 H C 1.501 176.967 175.328 0.229 0.000 1.078 173 H CA 2.051 58.264 56.048 0.275 0.000 1.323 173 H CB -0.217 29.659 29.762 0.190 0.000 1.381 173 H HN 0.413 nan 8.280 nan 0.000 0.498 174 D N -0.098 120.324 120.400 0.036 0.000 2.117 174 D HA -0.149 4.490 4.640 -0.001 0.000 0.197 174 D C 2.467 178.748 176.300 -0.031 0.000 0.987 174 D CA 1.846 55.819 54.000 -0.046 0.000 0.829 174 D CB -0.364 40.459 40.800 0.038 0.000 0.961 174 D HN 0.459 nan 8.370 nan 0.000 0.460 175 V N -0.973 118.944 119.914 0.004 0.000 2.379 175 V HA -0.065 4.054 4.120 -0.001 0.000 0.245 175 V C 2.265 178.316 176.094 -0.070 0.000 1.044 175 V CA 1.509 63.793 62.300 -0.026 0.000 1.036 175 V CB -1.102 30.706 31.823 -0.025 0.000 0.664 175 V HN 0.137 nan 8.190 nan 0.000 0.453 176 A N 0.318 123.117 122.820 -0.036 0.000 1.883 176 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 176 A C 2.383 179.946 177.584 -0.035 0.000 1.186 176 A CA 2.248 54.185 52.037 -0.167 0.000 0.624 176 A CB -0.702 18.427 19.000 0.216 0.000 0.822 176 A HN 0.541 nan 8.150 nan 0.000 0.444 177 K N -0.932 119.583 120.400 0.191 0.000 2.063 177 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 177 K C 2.381 179.051 176.600 0.117 0.000 1.048 177 K CA 1.600 57.996 56.287 0.181 0.000 0.928 177 K CB -0.200 32.233 32.500 -0.110 0.000 0.713 177 K HN 0.449 nan 8.250 nan 0.000 0.442 178 R N 0.630 121.142 120.500 0.021 0.000 2.075 178 R HA -0.053 4.286 4.340 -0.001 0.000 0.232 178 R C 2.307 178.612 176.300 0.008 0.000 1.126 178 R CA 1.033 57.140 56.100 0.012 0.000 0.963 178 R CB -0.103 30.188 30.300 -0.015 0.000 0.858 178 R HN 0.127 nan 8.270 nan 0.000 0.435 179 I N -0.156 120.377 120.570 -0.062 0.000 2.193 179 I HA -0.239 3.931 4.170 -0.001 0.000 0.240 179 I C 1.587 177.717 176.117 0.023 0.000 1.084 179 I CA 1.023 62.266 61.300 -0.095 0.000 1.365 179 I CB -0.218 37.641 38.000 -0.235 0.000 1.064 179 I HN 0.075 nan 8.210 nan 0.000 0.410 180 F N 0.816 120.876 119.950 0.183 0.000 2.307 180 F HA -0.173 4.354 4.527 -0.001 0.000 0.301 180 F C 2.666 178.527 175.800 0.102 0.000 1.076 180 F CA 0.883 59.005 58.000 0.203 0.000 1.383 180 F CB -1.205 38.009 39.000 0.356 0.000 1.055 180 F HN -0.005 nan 8.300 nan 0.000 0.526 181 S N -0.588 115.273 115.700 0.268 0.000 2.377 181 S HA -0.129 4.340 4.470 -0.001 0.000 0.223 181 S C 2.007 176.647 174.600 0.066 0.000 1.030 181 S CA 0.961 59.279 58.200 0.196 0.000 0.970 181 S CB -0.075 63.229 63.200 0.174 0.000 0.830 181 S HN 0.171 nan 8.310 nan 0.000 0.473 182 K N 1.672 122.092 120.400 0.033 0.000 2.076 182 K HA 0.012 4.331 4.320 -0.001 0.000 0.204 182 K C 1.942 178.497 176.600 -0.075 0.000 1.051 182 K CA 1.167 57.444 56.287 -0.016 0.000 0.949 182 K CB -0.432 32.060 32.500 -0.014 0.000 0.726 182 K HN 0.308 nan 8.250 nan 0.000 0.443 183 V N -1.157 118.702 119.914 -0.092 0.000 2.970 183 V HA -0.047 4.073 4.120 -0.001 0.000 0.260 183 V C 0.042 175.984 176.094 -0.253 0.000 1.100 183 V CA 0.846 63.022 62.300 -0.207 0.000 1.122 183 V CB -0.945 30.667 31.823 -0.353 0.000 0.721 183 V HN 0.501 nan 8.190 nan 0.000 0.483 184 Q N -0.872 118.723 119.800 -0.342 0.000 2.463 184 Q HA -0.206 4.134 4.340 -0.001 0.000 0.299 184 Q C -0.606 174.893 176.000 -0.834 0.000 1.353 184 Q CA 0.921 56.188 55.803 -0.894 0.000 0.828 184 Q CB -1.838 26.570 28.738 -0.550 0.000 1.157 184 Q HN 0.765 nan 8.270 nan 0.000 0.436 185 F N -0.432 119.166 119.950 -0.587 0.000 2.626 185 F HA 0.552 5.078 4.527 -0.001 0.000 0.311 185 F C -0.825 174.896 175.800 -0.131 0.000 1.088 185 F CA -0.705 57.143 58.000 -0.254 0.000 0.949 185 F CB 1.873 40.780 39.000 -0.154 0.000 1.322 185 F HN -0.130 nan 8.300 nan 0.000 0.461 186 Q N 3.742 123.318 119.800 -0.374 0.000 2.359 186 Q HA 0.425 4.764 4.340 -0.001 0.000 0.274 186 Q C -2.779 172.970 176.000 -0.418 0.000 1.074 186 Q CA -2.018 53.565 55.803 -0.366 0.000 0.810 186 Q CB 2.714 31.399 28.738 -0.087 0.000 1.342 186 Q HN 0.243 nan 8.270 nan 0.000 0.427 187 P HA 0.281 nan 4.420 nan 0.000 0.286 187 P C -0.882 176.178 177.300 -0.400 0.000 1.261 187 P CA -0.315 62.358 63.100 -0.713 0.000 0.821 187 P CB 0.939 31.769 31.700 -1.451 0.000 1.013 188 T N -1.614 112.754 114.554 -0.309 0.000 2.890 188 T HA 0.397 4.746 4.350 -0.001 0.000 0.295 188 T C -0.187 174.467 174.700 -0.077 0.000 0.993 188 T CA -0.602 61.418 62.100 -0.132 0.000 0.979 188 T CB 0.067 68.880 68.868 -0.092 0.000 0.967 188 T HN 0.166 nan 8.240 nan 0.000 0.441 189 T N 3.133 117.682 114.554 -0.008 0.000 2.832 189 T HA 0.533 4.882 4.350 -0.001 0.000 0.296 189 T C 0.141 174.854 174.700 0.021 0.000 0.968 189 T CA -0.264 61.863 62.100 0.044 0.000 1.107 189 T CB 1.111 70.041 68.868 0.104 0.000 0.916 189 T HN 0.791 nan 8.240 nan 0.000 0.517 190 T N 3.305 117.907 114.554 0.079 0.000 2.921 190 T HA 0.578 4.927 4.350 -0.001 0.000 0.297 190 T C -0.621 174.126 174.700 0.079 0.000 1.013 190 T CA -0.705 61.448 62.100 0.090 0.000 0.990 190 T CB 0.389 69.326 68.868 0.115 0.000 1.023 190 T HN 0.464 nan 8.240 nan 0.000 0.447 191 I N 4.772 125.348 120.570 0.009 0.000 2.315 191 I HA 0.471 4.641 4.170 -0.001 0.000 0.291 191 I C 0.157 176.290 176.117 0.026 0.000 1.006 191 I CA -0.401 60.858 61.300 -0.069 0.000 1.265 191 I CB 1.143 39.084 38.000 -0.099 0.000 1.387 191 I HN 0.411 nan 8.210 nan 0.000 0.475 192 Q N 4.852 124.672 119.800 0.033 0.000 2.353 192 Q HA 0.195 4.534 4.340 -0.001 0.000 0.275 192 Q C -1.181 174.897 176.000 0.129 0.000 1.029 192 Q CA -0.952 54.942 55.803 0.152 0.000 0.848 192 Q CB 2.502 31.411 28.738 0.286 0.000 1.390 192 Q HN 0.719 nan 8.270 nan 0.000 0.401 193 H N 1.198 120.295 119.070 0.046 0.000 2.897 193 H HA 0.413 4.968 4.556 -0.001 0.000 0.347 193 H C -0.286 175.093 175.328 0.086 0.000 1.068 193 H CA 0.825 56.881 56.048 0.013 0.000 1.426 193 H CB 0.782 30.549 29.762 0.008 0.000 1.410 193 H HN 0.675 nan 8.280 nan 0.000 0.597 194 A N 6.435 128.924 122.820 -0.552 0.000 2.603 194 A HA 0.016 4.335 4.320 -0.001 0.000 0.235 194 A C -1.095 176.211 177.584 -0.464 0.000 1.035 194 A CA -0.333 51.474 52.037 -0.383 0.000 0.755 194 A CB -0.265 18.563 19.000 -0.286 0.000 0.954 194 A HN 0.903 nan 8.150 nan 0.000 0.511 195 P HA -0.107 nan 4.420 nan 0.000 0.215 195 P C 0.670 177.922 177.300 -0.080 0.000 1.157 195 P CA 1.533 64.569 63.100 -0.107 0.000 0.868 195 P CB -0.488 31.170 31.700 -0.069 0.000 0.788 196 S N 0.099 115.758 115.700 -0.070 0.000 2.531 196 S HA 0.103 4.572 4.470 -0.001 0.000 0.279 196 S C 1.109 175.726 174.600 0.028 0.000 1.305 196 S CA -0.484 57.707 58.200 -0.015 0.000 1.058 196 S CB 0.868 64.063 63.200 -0.007 0.000 0.899 196 S HN 0.108 nan 8.310 nan 0.000 0.493 197 E N 1.710 121.955 120.200 0.075 0.000 2.204 197 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 197 E C 2.036 178.706 176.600 0.115 0.000 0.989 197 E CA 1.505 57.982 56.400 0.128 0.000 0.824 197 E CB -0.339 29.414 29.700 0.088 0.000 0.756 197 E HN 1.004 nan 8.360 nan 0.000 0.477 198 T N -0.487 114.113 114.554 0.077 0.000 2.777 198 T HA -0.160 4.189 4.350 -0.001 0.000 0.266 198 T C 1.079 175.839 174.700 0.101 0.000 1.040 198 T CA 0.784 62.926 62.100 0.071 0.000 1.141 198 T CB -0.199 68.696 68.868 0.045 0.000 0.868 198 T HN -0.116 nan 8.240 nan 0.000 0.444 199 D N 3.768 124.227 120.400 0.099 0.000 2.346 199 D HA 0.181 4.820 4.640 -0.001 0.000 0.260 199 D C -1.699 174.707 176.300 0.176 0.000 1.252 199 D CA -2.361 51.712 54.000 0.121 0.000 0.895 199 D CB 1.558 42.386 40.800 0.048 0.000 1.097 199 D HN 0.176 nan 8.370 nan 0.000 0.489 200 P HA 0.095 nan 4.420 nan 0.000 0.261 200 P C 0.003 177.383 177.300 0.133 0.000 1.268 200 P CA -0.087 63.136 63.100 0.206 0.000 0.833 200 P CB 0.360 32.162 31.700 0.169 0.000 1.231 201 R N 0.821 121.319 120.500 -0.003 0.000 2.643 201 R HA 0.197 4.536 4.340 -0.001 0.000 0.270 201 R C 0.351 176.578 176.300 -0.122 0.000 1.061 201 R CA -0.145 55.841 56.100 -0.190 0.000 1.107 201 R CB -0.075 30.007 30.300 -0.363 0.000 0.999 201 R HN -0.016 nan 8.270 nan 0.000 0.460 202 N N 2.519 121.089 118.700 -0.218 0.000 2.419 202 N HA 0.289 5.028 4.740 -0.001 0.000 0.277 202 N C -1.342 173.858 175.510 -0.516 0.000 1.006 202 N CA -0.282 52.631 53.050 -0.229 0.000 0.923 202 N CB 0.704 39.088 38.487 -0.172 0.000 1.140 202 N HN 0.374 nan 8.380 nan 0.000 0.488 203 L N 1.889 122.759 121.223 -0.587 0.000 2.323 203 L HA 0.597 4.936 4.340 -0.001 0.000 0.265 203 L C -0.538 175.738 176.870 -0.989 0.000 1.012 203 L CA -1.160 53.073 54.840 -1.012 0.000 0.820 203 L CB 2.038 43.422 42.059 -1.125 0.000 1.334 203 L HN 0.335 nan 8.230 nan 0.000 0.427 204 L N 1.463 122.194 121.223 -0.820 0.000 2.313 204 L HA 0.652 4.991 4.340 -0.001 0.000 0.283 204 L C -1.473 175.105 176.870 -0.486 0.000 1.013 204 L CA 0.002 54.521 54.840 -0.534 0.000 0.816 204 L CB 0.910 42.753 42.059 -0.361 0.000 1.236 204 L HN 0.347 nan 8.230 nan 0.000 0.419 205 F N 4.642 124.638 119.950 0.076 0.000 2.603 205 F HA 0.595 5.121 4.527 -0.001 0.000 0.317 205 F C -0.360 175.549 175.800 0.181 0.000 1.066 205 F CA -1.046 57.028 58.000 0.124 0.000 0.941 205 F CB 1.365 40.429 39.000 0.106 0.000 1.291 205 F HN 0.048 nan 8.300 nan 0.000 0.472 206 I N 1.815 122.633 120.570 0.414 0.000 2.377 206 I HA 0.312 4.481 4.170 -0.001 0.000 0.293 206 I C -0.628 175.632 176.117 0.238 0.000 0.987 206 I CA -0.678 60.761 61.300 0.232 0.000 1.185 206 I CB 1.150 39.284 38.000 0.224 0.000 1.341 206 I HN 0.530 nan 8.210 nan 0.000 0.455 207 N N 5.173 123.863 118.700 -0.017 0.000 2.419 207 N HA 0.407 5.146 4.740 -0.001 0.000 0.277 207 N C -0.778 174.630 175.510 -0.170 0.000 1.006 207 N CA -0.218 52.871 53.050 0.065 0.000 0.923 207 N CB 1.350 39.859 38.487 0.038 0.000 1.140 207 N HN 0.350 nan 8.380 nan 0.000 0.488 208 F N 0.606 120.775 119.950 0.364 0.000 2.810 208 F HA 0.446 4.972 4.527 -0.001 0.000 0.353 208 F C 0.561 176.395 175.800 0.056 0.000 1.227 208 F CA -0.534 57.624 58.000 0.264 0.000 1.210 208 F CB 0.504 39.612 39.000 0.179 0.000 1.039 208 F HN 0.300 nan 8.300 nan 0.000 0.509 209 A N 0.293 123.339 122.820 0.376 0.000 2.354 209 A HA 0.874 5.193 4.320 -0.001 0.000 0.321 209 A C -0.093 177.711 177.584 0.366 0.000 1.125 209 A CA -0.446 51.759 52.037 0.280 0.000 0.799 209 A CB 1.081 20.214 19.000 0.222 0.000 1.293 209 A HN 0.183 nan 8.150 nan 0.000 0.452 210 S N -0.148 115.713 115.700 0.269 0.000 2.634 210 S HA 0.493 4.962 4.470 -0.001 0.000 0.296 210 S C 0.809 175.498 174.600 0.149 0.000 1.104 210 S CA -0.453 57.889 58.200 0.237 0.000 0.920 210 S CB 1.513 64.880 63.200 0.278 0.000 1.111 210 S HN 0.916 nan 8.310 nan 0.000 0.493 211 R N 0.557 121.118 120.500 0.101 0.000 2.200 211 R HA 0.004 4.344 4.340 -0.001 0.000 0.234 211 R C -0.474 175.888 176.300 0.102 0.000 1.127 211 R CA 0.984 57.126 56.100 0.070 0.000 0.989 211 R CB -0.639 29.682 30.300 0.035 0.000 0.869 211 R HN 0.455 nan 8.270 nan 0.000 0.459 212 N N -0.046 118.731 118.700 0.128 0.000 2.354 212 N HA 0.012 4.751 4.740 -0.001 0.000 0.287 212 N C -0.562 175.060 175.510 0.187 0.000 1.016 212 N CA -0.640 52.499 53.050 0.148 0.000 0.871 212 N CB 1.151 39.706 38.487 0.113 0.000 1.299 212 N HN 0.194 nan 8.380 nan 0.000 0.482 213 W N 3.120 124.448 121.300 0.047 0.000 2.379 213 W HA 0.025 4.684 4.660 -0.001 0.000 0.307 213 W C -0.709 175.834 176.519 0.040 0.000 1.200 213 W CA 0.980 58.353 57.345 0.046 0.000 1.297 213 W CB 0.292 29.774 29.460 0.036 0.000 1.140 213 W HN 0.359 nan 8.180 nan 0.000 0.507 214 N N 2.202 120.993 118.700 0.152 0.000 2.801 214 N HA 0.150 4.889 4.740 -0.001 0.000 0.235 214 N C -0.551 174.981 175.510 0.037 0.000 1.069 214 N CA -0.062 53.016 53.050 0.046 0.000 0.946 214 N CB 0.370 38.936 38.487 0.132 0.000 1.212 214 N HN 0.012 nan 8.380 nan 0.000 0.509 215 R N 1.344 121.839 120.500 -0.008 0.000 2.537 215 R HA 0.007 4.346 4.340 -0.001 0.000 0.281 215 R C 0.065 176.384 176.300 0.033 0.000 0.988 215 R CA 0.617 56.731 56.100 0.024 0.000 1.077 215 R CB 0.582 30.890 30.300 0.014 0.000 0.932 215 R HN 0.261 nan 8.270 nan 0.000 0.409 216 K N 2.213 122.645 120.400 0.052 0.000 2.203 216 K HA 0.314 4.633 4.320 -0.001 0.000 0.251 216 K C -0.236 176.400 176.600 0.060 0.000 0.944 216 K CA -0.857 55.461 56.287 0.053 0.000 0.829 216 K CB 1.931 34.466 32.500 0.058 0.000 1.125 216 K HN 0.320 nan 8.250 nan 0.000 0.430 217 R N 2.646 123.180 120.500 0.056 0.000 2.265 217 R HA 0.306 4.645 4.340 -0.001 0.000 0.314 217 R C -0.639 175.701 176.300 0.067 0.000 1.053 217 R CA -0.259 55.880 56.100 0.065 0.000 0.931 217 R CB 0.328 30.663 30.300 0.058 0.000 1.024 217 R HN 0.546 nan 8.270 nan 0.000 0.457 218 I N 2.722 123.337 120.570 0.075 0.000 2.488 218 I HA 0.303 4.472 4.170 -0.001 0.000 0.299 218 I C 0.127 176.285 176.117 0.068 0.000 0.984 218 I CA -0.839 60.504 61.300 0.070 0.000 1.250 218 I CB 1.991 40.033 38.000 0.071 0.000 1.389 218 I HN 0.610 nan 8.210 nan 0.000 0.488 219 T N 0.428 115.025 114.554 0.072 0.000 2.815 219 T HA 0.556 4.905 4.350 -0.001 0.000 0.289 219 T C -0.430 174.329 174.700 0.098 0.000 1.000 219 T CA -0.672 61.484 62.100 0.093 0.000 0.958 219 T CB 1.551 70.493 68.868 0.124 0.000 0.944 219 T HN 0.716 nan 8.240 nan 0.000 0.442 220 T N 1.488 116.097 114.554 0.090 0.000 2.838 220 T HA 0.656 5.005 4.350 -0.001 0.000 0.292 220 T C -1.450 173.311 174.700 0.102 0.000 1.113 220 T CA -0.987 61.153 62.100 0.066 0.000 1.008 220 T CB 2.005 70.875 68.868 0.003 0.000 1.259 220 T HN 0.794 nan 8.240 nan 0.000 0.520 221 R N 1.656 122.183 120.500 0.045 0.000 2.599 221 R HA 0.732 5.071 4.340 -0.001 0.000 0.295 221 R C -1.810 174.438 176.300 -0.087 0.000 0.963 221 R CA -0.592 55.538 56.100 0.050 0.000 0.883 221 R CB 1.662 31.989 30.300 0.046 0.000 1.171 221 R HN 0.457 nan 8.270 nan 0.000 0.450 222 V N 4.348 124.191 119.914 -0.118 0.000 2.378 222 V HA 0.185 4.305 4.120 -0.001 0.000 0.288 222 V C -0.119 175.977 176.094 0.003 0.000 1.016 222 V CA -0.691 61.449 62.300 -0.267 0.000 0.840 222 V CB 1.371 32.757 31.823 -0.729 0.000 0.994 222 V HN 0.761 nan 8.190 nan 0.000 0.431 223 D N 2.724 123.114 120.400 -0.017 0.000 2.283 223 D HA 0.178 4.817 4.640 -0.001 0.000 0.248 223 D C 1.053 177.419 176.300 0.111 0.000 1.072 223 D CA -0.454 53.570 54.000 0.040 0.000 0.929 223 D CB 2.115 42.917 40.800 0.004 0.000 1.182 223 D HN 0.475 nan 8.370 nan 0.000 0.433 224 I N 3.080 123.722 120.570 0.121 0.000 2.530 224 I HA -0.262 3.907 4.170 -0.001 0.000 0.257 224 I C 2.334 178.513 176.117 0.103 0.000 1.179 224 I CA 1.467 62.864 61.300 0.161 0.000 1.440 224 I CB -0.075 37.969 38.000 0.074 0.000 1.087 224 I HN 0.457 nan 8.210 nan 0.000 0.440 225 K N -0.057 120.380 120.400 0.062 0.000 2.280 225 K HA -0.187 4.133 4.320 -0.001 0.000 0.202 225 K C 1.567 178.199 176.600 0.054 0.000 1.047 225 K CA 1.412 57.726 56.287 0.045 0.000 0.942 225 K CB -0.429 32.088 32.500 0.027 0.000 0.739 225 K HN 0.421 nan 8.250 nan 0.000 0.457 226 Q N 1.074 120.916 119.800 0.069 0.000 2.291 226 Q HA 0.133 4.473 4.340 -0.001 0.000 0.211 226 Q C -0.656 175.410 176.000 0.109 0.000 0.925 226 Q CA 0.030 55.889 55.803 0.093 0.000 0.949 226 Q CB 0.255 29.061 28.738 0.114 0.000 1.015 226 Q HN 0.299 nan 8.270 nan 0.000 0.477 227 S N -0.269 115.481 115.700 0.083 0.000 3.628 227 S HA -0.125 4.345 4.470 -0.001 0.000 0.373 227 S C 0.138 174.788 174.600 0.083 0.000 0.968 227 S CA 0.117 58.359 58.200 0.071 0.000 1.215 227 S CB -1.641 61.587 63.200 0.047 0.000 0.912 227 S HN 0.316 nan 8.310 nan 0.000 0.495 228 V N 1.561 121.528 119.914 0.088 0.000 2.585 228 V HA 0.207 4.327 4.120 -0.001 0.000 0.296 228 V C 0.984 177.088 176.094 0.017 0.000 1.035 228 V CA 0.262 62.583 62.300 0.035 0.000 1.084 228 V CB 0.883 32.626 31.823 -0.132 0.000 0.953 228 V HN 0.552 nan 8.190 nan 0.000 0.483 229 T N 6.936 121.496 114.554 0.011 0.000 2.842 229 T HA 0.452 4.801 4.350 -0.001 0.000 0.308 229 T C -0.298 174.392 174.700 -0.016 0.000 1.041 229 T CA -0.271 61.840 62.100 0.019 0.000 0.964 229 T CB 0.818 69.718 68.868 0.054 0.000 0.972 229 T HN 0.678 nan 8.240 nan 0.000 0.460 230 M N 5.129 124.713 119.600 -0.025 0.000 2.113 230 M HA 0.401 4.881 4.480 -0.001 0.000 0.352 230 M C -1.299 174.998 176.300 -0.004 0.000 1.170 230 M CA -0.348 54.925 55.300 -0.045 0.000 1.053 230 M CB 0.494 33.075 32.600 -0.033 0.000 1.601 230 M HN 0.617 nan 8.290 nan 0.000 0.459 231 D N 3.139 123.531 120.400 -0.013 0.000 2.859 231 D HA 0.279 4.918 4.640 -0.001 0.000 0.223 231 D C -1.221 175.073 176.300 -0.010 0.000 1.218 231 D CA -0.488 53.511 54.000 -0.002 0.000 0.850 231 D CB 1.380 42.182 40.800 0.003 0.000 1.656 231 D HN 0.545 nan 8.370 nan 0.000 0.484 232 T N -1.086 113.467 114.554 -0.002 0.000 2.743 232 T HA 0.497 4.846 4.350 -0.001 0.000 0.293 232 T C 0.071 174.764 174.700 -0.011 0.000 0.945 232 T CA -0.699 61.401 62.100 0.000 0.000 1.030 232 T CB 1.814 70.692 68.868 0.016 0.000 0.912 232 T HN 0.495 nan 8.240 nan 0.000 0.483 233 E N 2.104 122.296 120.200 -0.012 0.000 2.232 233 E HA 0.525 4.875 4.350 -0.001 0.000 0.265 233 E C -0.597 176.000 176.600 -0.006 0.000 1.001 233 E CA -0.947 55.444 56.400 -0.014 0.000 0.870 233 E CB 1.236 30.934 29.700 -0.003 0.000 1.175 233 E HN 0.835 nan 8.360 nan 0.000 0.407 234 T N 0.848 115.396 114.554 -0.009 0.000 2.815 234 T HA 0.391 4.740 4.350 -0.001 0.000 0.289 234 T C 0.988 175.689 174.700 0.003 0.000 1.000 234 T CA -0.643 61.455 62.100 -0.004 0.000 0.958 234 T CB 0.560 69.421 68.868 -0.012 0.000 0.944 234 T HN 0.430 nan 8.240 nan 0.000 0.442 235 I N 2.014 122.594 120.570 0.016 0.000 2.206 235 I HA 0.033 4.203 4.170 -0.001 0.000 0.239 235 I C 0.572 176.698 176.117 0.015 0.000 1.078 235 I CA 0.519 61.836 61.300 0.027 0.000 1.367 235 I CB 0.076 38.101 38.000 0.042 0.000 1.078 235 I HN 0.418 nan 8.210 nan 0.000 0.413 236 V N 1.359 121.280 119.914 0.012 0.000 2.472 236 V HA 0.198 4.318 4.120 -0.001 0.000 0.290 236 V C -0.850 175.247 176.094 0.004 0.000 1.037 236 V CA -0.734 61.570 62.300 0.008 0.000 0.908 236 V CB 1.381 33.209 31.823 0.009 0.000 0.985 236 V HN 0.100 nan 8.190 nan 0.000 0.454 237 D N 4.798 125.201 120.400 0.004 0.000 2.365 237 D HA 0.416 5.055 4.640 -0.001 0.000 0.237 237 D C 0.127 176.433 176.300 0.010 0.000 1.190 237 D CA 0.058 54.062 54.000 0.005 0.000 0.867 237 D CB 0.475 41.279 40.800 0.007 0.000 1.050 237 D HN 0.428 nan 8.370 nan 0.000 0.491 238 R N 1.321 121.826 120.500 0.009 0.000 2.795 238 R HA 0.471 4.811 4.340 -0.001 0.000 0.275 238 R C -0.342 175.967 176.300 0.015 0.000 0.981 238 R CA -0.885 55.224 56.100 0.014 0.000 0.917 238 R CB 1.461 31.768 30.300 0.011 0.000 1.202 238 R HN 0.177 nan 8.270 nan 0.000 0.469 239 S N 0.692 116.411 115.700 0.032 0.000 2.576 239 S HA 0.185 4.654 4.470 -0.001 0.000 0.276 239 S C 0.949 175.551 174.600 0.005 0.000 1.339 239 S CA -0.226 58.004 58.200 0.050 0.000 1.039 239 S CB 1.373 64.638 63.200 0.109 0.000 0.902 239 S HN 0.748 nan 8.310 nan 0.000 0.516 240 A N 1.607 124.377 122.820 -0.083 0.000 2.308 240 A HA 0.276 4.596 4.320 -0.001 0.000 0.217 240 A C -0.357 176.981 177.584 -0.411 0.000 1.216 240 A CA 0.012 51.878 52.037 -0.285 0.000 0.864 240 A CB -0.105 18.650 19.000 -0.407 0.000 0.902 240 A HN 0.759 nan 8.150 nan 0.000 0.499 241 Y N 1.043 121.354 120.300 0.018 0.000 2.593 241 Y HA 0.225 4.774 4.550 -0.001 0.000 0.331 241 Y C 1.150 177.079 175.900 0.048 0.000 0.986 241 Y CA -0.716 57.403 58.100 0.030 0.000 1.262 241 Y CB 0.332 38.805 38.460 0.021 0.000 1.098 241 Y HN 0.450 nan 8.280 nan 0.000 0.506 242 N N 1.429 120.217 118.700 0.146 0.000 2.443 242 N HA -0.167 4.572 4.740 -0.001 0.000 0.184 242 N C -0.380 175.237 175.510 0.178 0.000 1.037 242 N CA 0.810 53.937 53.050 0.129 0.000 0.896 242 N CB 0.095 38.637 38.487 0.092 0.000 0.959 242 N HN 0.452 nan 8.380 nan 0.000 0.442 243 F N 0.390 120.371 119.950 0.051 0.000 2.469 243 F HA 0.676 5.202 4.527 -0.001 0.000 0.332 243 F C -0.759 175.060 175.800 0.032 0.000 1.103 243 F CA -1.199 56.814 58.000 0.021 0.000 0.979 243 F CB 1.640 40.615 39.000 -0.041 0.000 1.137 243 F HN 0.081 nan 8.300 nan 0.000 0.463 244 A N 5.251 127.880 122.820 -0.317 0.000 2.335 244 A HA 0.618 4.937 4.320 -0.001 0.000 0.304 244 A C -1.490 175.990 177.584 -0.173 0.000 1.118 244 A CA -0.620 51.340 52.037 -0.127 0.000 0.757 244 A CB 1.000 19.983 19.000 -0.028 0.000 1.188 244 A HN 0.524 nan 8.150 nan 0.000 0.460 245 V N 4.273 124.145 119.914 -0.070 0.000 2.267 245 V HA 0.127 4.247 4.120 -0.001 0.000 0.254 245 V C 0.108 176.142 176.094 -0.100 0.000 1.144 245 V CA -0.172 62.079 62.300 -0.082 0.000 0.992 245 V CB 0.297 32.122 31.823 0.004 0.000 1.199 245 V HN 0.584 nan 8.190 nan 0.000 0.493 246 V N 5.463 125.338 119.914 -0.065 0.000 2.461 246 V HA 0.389 4.508 4.120 -0.001 0.000 0.275 246 V C -0.136 175.958 176.094 -0.000 0.000 1.047 246 V CA -0.171 62.160 62.300 0.052 0.000 0.955 246 V CB 0.914 32.917 31.823 0.300 0.000 0.988 246 V HN 0.549 nan 8.190 nan 0.000 0.471 247 F N 3.529 123.518 119.950 0.066 0.000 2.443 247 F HA 0.631 5.157 4.527 -0.001 0.000 0.335 247 F C 0.065 176.090 175.800 0.376 0.000 1.104 247 F CA -0.554 57.577 58.000 0.219 0.000 1.013 247 F CB 2.046 41.202 39.000 0.260 0.000 1.136 247 F HN 0.178 nan 8.300 nan 0.000 0.470 248 V N 3.845 124.082 119.914 0.539 0.000 2.487 248 V HA 0.283 4.402 4.120 -0.001 0.000 0.298 248 V C -0.158 176.161 176.094 0.374 0.000 1.028 248 V CA -1.368 61.188 62.300 0.427 0.000 0.860 248 V CB 1.596 33.574 31.823 0.260 0.000 0.991 248 V HN 0.609 nan 8.190 nan 0.000 0.427 249 K N 4.456 124.960 120.400 0.174 0.000 2.368 249 K HA 0.118 4.437 4.320 -0.001 0.000 0.282 249 K C 0.275 176.840 176.600 -0.059 0.000 1.035 249 K CA -0.209 55.950 56.287 -0.212 0.000 0.973 249 K CB 0.438 32.609 32.500 -0.549 0.000 0.957 249 K HN 0.808 nan 8.250 nan 0.000 0.474 250 N N 4.155 122.824 118.700 -0.051 0.000 2.497 250 N HA -0.016 4.723 4.740 -0.001 0.000 0.271 250 N C 0.467 175.956 175.510 -0.035 0.000 1.142 250 N CA -0.070 52.975 53.050 -0.009 0.000 0.965 250 N CB 0.928 39.423 38.487 0.013 0.000 1.077 250 N HN 0.542 nan 8.380 nan 0.000 0.462 251 K N 3.084 123.476 120.400 -0.014 0.000 2.026 251 K HA -0.106 4.213 4.320 -0.001 0.000 0.208 251 K C 1.625 178.214 176.600 -0.018 0.000 1.048 251 K CA 1.211 57.488 56.287 -0.017 0.000 0.929 251 K CB -0.487 32.011 32.500 -0.002 0.000 0.713 251 K HN 0.688 nan 8.250 nan 0.000 0.439 252 A N 1.092 123.907 122.820 -0.009 0.000 1.930 252 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 252 A C 2.218 179.794 177.584 -0.013 0.000 1.175 252 A CA 2.381 54.414 52.037 -0.008 0.000 0.627 252 A CB -0.734 18.266 19.000 0.001 0.000 0.815 252 A HN 0.505 nan 8.150 nan 0.000 0.443 253 T N -4.531 110.013 114.554 -0.017 0.000 3.057 253 T HA 0.144 4.494 4.350 -0.001 0.000 0.254 253 T C 0.635 175.309 174.700 -0.044 0.000 1.094 253 T CA 1.016 63.103 62.100 -0.022 0.000 1.088 253 T CB -0.154 68.708 68.868 -0.011 0.000 0.934 253 T HN 0.444 nan 8.240 nan 0.000 0.497 254 D N 0.822 121.185 120.400 -0.063 0.000 2.837 254 D HA -0.150 4.490 4.640 -0.001 0.000 0.230 254 D C -0.575 175.635 176.300 -0.150 0.000 1.152 254 D CA 1.132 55.074 54.000 -0.096 0.000 0.736 254 D CB -1.262 39.498 40.800 -0.067 0.000 1.084 254 D HN 0.654 nan 8.370 nan 0.000 0.429 255 D N -2.289 118.014 120.400 -0.161 0.000 2.559 255 D HA 0.308 4.947 4.640 -0.001 0.000 0.250 255 D C -0.449 175.736 176.300 -0.192 0.000 1.135 255 D CA -0.619 53.274 54.000 -0.178 0.000 0.955 255 D CB 0.546 41.315 40.800 -0.052 0.000 1.442 255 D HN -0.007 nan 8.370 nan 0.000 0.471 256 Y N 0.404 120.713 120.300 0.015 0.000 2.627 256 Y HA 0.093 4.642 4.550 -0.001 0.000 0.339 256 Y C 2.070 178.054 175.900 0.141 0.000 1.137 256 Y CA 0.259 58.413 58.100 0.091 0.000 1.361 256 Y CB -0.471 37.994 38.460 0.008 0.000 1.180 256 Y HN 0.374 nan 8.280 nan 0.000 0.512 257 T N -3.559 111.101 114.554 0.177 0.000 2.737 257 T HA -0.175 4.175 4.350 -0.001 0.000 0.269 257 T C 0.582 175.384 174.700 0.169 0.000 1.040 257 T CA 1.014 63.201 62.100 0.144 0.000 1.142 257 T CB -0.203 68.712 68.868 0.078 0.000 0.861 257 T HN 0.163 nan 8.240 nan 0.000 0.456 258 D N 3.539 124.046 120.400 0.178 0.000 2.414 258 D HA 0.256 4.896 4.640 -0.001 0.000 0.242 258 D C -2.276 174.132 176.300 0.180 0.000 1.129 258 D CA -1.187 52.904 54.000 0.153 0.000 0.885 258 D CB 0.851 41.727 40.800 0.127 0.000 1.198 258 D HN 0.254 nan 8.370 nan 0.000 0.437 259 P HA 0.173 nan 4.420 nan 0.000 0.272 259 P C -2.332 174.860 177.300 -0.180 0.000 1.230 259 P CA -0.951 62.152 63.100 0.004 0.000 0.788 259 P CB -0.122 31.576 31.700 -0.003 0.000 0.949 260 P HA 0.254 nan 4.420 nan 0.000 0.276 260 P C -0.895 176.191 177.300 -0.356 0.000 1.244 260 P CA -0.242 62.436 63.100 -0.704 0.000 0.801 260 P CB 0.998 31.920 31.700 -1.297 0.000 1.006 261 K N 1.593 121.810 120.400 -0.304 0.000 2.307 261 K HA 0.425 4.744 4.320 -0.001 0.000 0.263 261 K C -0.448 175.805 176.600 -0.579 0.000 0.973 261 K CA -0.790 55.278 56.287 -0.366 0.000 0.846 261 K CB 0.969 33.292 32.500 -0.295 0.000 1.100 261 K HN 0.353 nan 8.250 nan 0.000 0.438 262 M N 3.273 122.551 119.600 -0.536 0.000 2.180 262 M HA 0.269 4.748 4.480 -0.001 0.000 0.358 262 M C -1.092 174.737 176.300 -0.785 0.000 1.233 262 M CA -0.095 54.878 55.300 -0.545 0.000 1.114 262 M CB 0.375 32.857 32.600 -0.197 0.000 1.594 262 M HN 0.311 nan 8.290 nan 0.000 0.467 263 Y N 3.572 123.564 120.300 -0.514 0.000 2.350 263 Y HA 0.683 5.232 4.550 -0.001 0.000 0.338 263 Y C -0.431 175.131 175.900 -0.564 0.000 0.961 263 Y CA -0.808 57.070 58.100 -0.369 0.000 1.100 263 Y CB 1.322 39.663 38.460 -0.198 0.000 1.179 263 Y HN 0.609 nan 8.280 nan 0.000 0.454 264 I N 2.532 123.036 120.570 -0.109 0.000 2.474 264 I HA 0.799 4.968 4.170 -0.001 0.000 0.294 264 I C -0.708 175.453 176.117 0.074 0.000 1.005 264 I CA -0.822 60.491 61.300 0.020 0.000 1.113 264 I CB 1.172 39.356 38.000 0.308 0.000 1.289 264 I HN 0.779 nan 8.210 nan 0.000 0.436 265 A N 7.699 130.564 122.820 0.076 0.000 2.276 265 A HA 0.461 4.780 4.320 -0.001 0.000 0.300 265 A C -0.210 177.408 177.584 0.056 0.000 1.235 265 A CA -0.562 51.511 52.037 0.060 0.000 0.867 265 A CB 0.331 19.361 19.000 0.050 0.000 1.137 265 A HN 0.761 nan 8.150 nan 0.000 0.527 266 K N 1.453 121.883 120.400 0.050 0.000 2.149 266 K HA 0.073 4.393 4.320 -0.001 0.000 0.245 266 K C 0.702 177.325 176.600 0.038 0.000 1.024 266 K CA -0.090 56.224 56.287 0.044 0.000 0.899 266 K CB 0.489 33.025 32.500 0.060 0.000 1.038 266 K HN 0.817 nan 8.250 nan 0.000 0.496 267 N N 0.854 119.575 118.700 0.035 0.000 2.289 267 N HA -0.194 4.545 4.740 -0.001 0.000 0.184 267 N C 1.220 176.747 175.510 0.028 0.000 1.016 267 N CA 1.262 54.330 53.050 0.030 0.000 0.872 267 N CB -0.134 38.370 38.487 0.028 0.000 0.973 267 N HN 0.499 nan 8.380 nan 0.000 0.433 268 N N -0.255 118.463 118.700 0.031 0.000 2.188 268 N HA -0.023 4.716 4.740 -0.001 0.000 0.184 268 N C 1.321 176.846 175.510 0.024 0.000 1.018 268 N CA 1.719 54.785 53.050 0.027 0.000 0.858 268 N CB -0.284 38.221 38.487 0.031 0.000 0.989 268 N HN 0.222 nan 8.380 nan 0.000 0.426 269 G N -1.603 107.213 108.800 0.027 0.000 2.551 269 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.186 269 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.186 269 G C -0.844 174.070 174.900 0.024 0.000 1.002 269 G CA -0.081 45.033 45.100 0.023 0.000 0.723 269 G HN 0.311 nan 8.290 nan 0.000 0.481 270 D N 0.647 121.065 120.400 0.029 0.000 2.362 270 D HA 0.459 5.098 4.640 -0.001 0.000 0.242 270 D C 0.193 176.516 176.300 0.038 0.000 1.132 270 D CA 0.277 54.296 54.000 0.031 0.000 0.907 270 D CB 2.199 43.022 40.800 0.039 0.000 1.195 270 D HN 0.120 nan 8.370 nan 0.000 0.429 271 V N 2.563 122.497 119.914 0.032 0.000 2.409 271 V HA 0.415 4.534 4.120 -0.001 0.000 0.291 271 V C 0.305 176.442 176.094 0.071 0.000 1.020 271 V CA -0.680 61.644 62.300 0.040 0.000 0.848 271 V CB 1.132 32.956 31.823 0.001 0.000 0.990 271 V HN 0.372 nan 8.190 nan 0.000 0.430 272 I N 0.410 121.052 120.570 0.120 0.000 3.002 272 I HA 0.688 4.857 4.170 -0.001 0.000 0.310 272 I C -0.336 175.926 176.117 0.241 0.000 1.087 272 I CA -0.758 60.641 61.300 0.164 0.000 1.017 272 I CB 1.839 39.928 38.000 0.149 0.000 1.226 272 I HN 0.435 nan 8.210 nan 0.000 0.443 273 D N 1.536 122.078 120.400 0.237 0.000 2.382 273 D HA 0.005 4.645 4.640 -0.001 0.000 0.245 273 D C 0.278 176.625 176.300 0.078 0.000 1.120 273 D CA 0.213 54.263 54.000 0.084 0.000 0.890 273 D CB 0.952 41.767 40.800 0.025 0.000 1.201 273 D HN 0.720 nan 8.370 nan 0.000 0.433 274 Y N 2.562 122.800 120.300 -0.103 0.000 2.224 274 Y HA -0.245 4.304 4.550 -0.001 0.000 0.289 274 Y C 2.506 178.455 175.900 0.082 0.000 1.146 274 Y CA 2.179 60.294 58.100 0.026 0.000 1.182 274 Y CB -0.112 38.409 38.460 0.100 0.000 0.983 274 Y HN 0.482 nan 8.280 nan 0.000 0.524 275 S N -1.505 114.238 115.700 0.072 0.000 2.382 275 S HA -0.216 4.253 4.470 -0.001 0.000 0.228 275 S C 1.997 176.613 174.600 0.027 0.000 1.027 275 S CA 1.546 59.764 58.200 0.031 0.000 0.991 275 S CB -1.503 61.714 63.200 0.028 0.000 0.823 275 S HN 0.621 nan 8.310 nan 0.000 0.469 276 T N -2.105 112.484 114.554 0.060 0.000 3.007 276 T HA -0.027 4.322 4.350 -0.001 0.000 0.270 276 T C 0.607 175.416 174.700 0.181 0.000 1.107 276 T CA 0.169 62.332 62.100 0.105 0.000 1.118 276 T CB -0.955 67.981 68.868 0.113 0.000 0.889 276 T HN 0.449 nan 8.240 nan 0.000 0.506 277 Y N 4.204 124.477 120.300 -0.045 0.000 2.620 277 Y HA 0.123 4.673 4.550 -0.001 0.000 0.330 277 Y C 1.358 177.208 175.900 -0.082 0.000 1.186 277 Y CA -0.493 57.521 58.100 -0.142 0.000 1.467 277 Y CB 0.336 38.623 38.460 -0.289 0.000 1.262 277 Y HN 0.396 nan 8.280 nan 0.000 0.550 278 H N 2.953 121.613 119.070 -0.684 0.000 3.052 278 H HA 0.359 4.915 4.556 -0.001 0.000 0.257 278 H C 0.551 175.512 175.328 -0.612 0.000 1.193 278 H CA 0.176 55.935 56.048 -0.482 0.000 1.072 278 H CB -0.405 29.198 29.762 -0.264 0.000 1.685 278 H HN 0.731 nan 8.280 nan 0.000 0.630 279 G N 1.185 109.096 108.800 -1.482 0.000 2.510 279 G HA2 0.128 4.087 3.960 -0.001 0.000 0.280 279 G HA3 0.128 4.087 3.960 -0.001 0.000 0.280 279 G C 0.476 175.238 174.900 -0.230 0.000 1.386 279 G CA 0.096 44.700 45.100 -0.827 0.000 1.047 279 G HN 0.291 nan 8.290 nan 0.000 0.527 280 D N -2.472 117.926 120.400 -0.004 0.000 2.369 280 D HA 0.196 4.835 4.640 -0.001 0.000 0.211 280 D C 1.500 177.884 176.300 0.140 0.000 1.077 280 D CA 0.768 54.811 54.000 0.072 0.000 0.842 280 D CB 0.208 41.026 40.800 0.030 0.000 0.947 280 D HN 1.119 nan 8.370 nan 0.000 0.509 281 G N 0.773 109.724 108.800 0.253 0.000 2.195 281 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.246 281 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.246 281 G C 1.251 176.205 174.900 0.089 0.000 0.984 281 G CA 0.930 46.117 45.100 0.145 0.000 0.633 281 G HN 0.518 nan 8.290 nan 0.000 0.525 282 T N -0.558 114.052 114.554 0.093 0.000 2.867 282 T HA -0.030 4.319 4.350 -0.001 0.000 0.268 282 T C 1.755 176.491 174.700 0.060 0.000 1.057 282 T CA 1.915 64.051 62.100 0.060 0.000 1.136 282 T CB -0.301 68.595 68.868 0.048 0.000 0.874 282 T HN 0.630 nan 8.240 nan 0.000 0.466 283 D N 0.555 121.008 120.400 0.089 0.000 2.340 283 D HA 0.091 4.730 4.640 -0.001 0.000 0.220 283 D C 0.636 176.968 176.300 0.053 0.000 1.039 283 D CA -0.107 53.941 54.000 0.080 0.000 0.866 283 D CB -0.012 40.852 40.800 0.106 0.000 0.913 283 D HN 0.393 nan 8.370 nan 0.000 0.523 284 L N 0.560 121.793 121.223 0.017 0.000 2.352 284 L HA 0.415 4.755 4.340 -0.001 0.000 0.269 284 L C -2.256 174.612 176.870 -0.002 0.000 1.034 284 L CA -2.237 52.583 54.840 -0.033 0.000 0.806 284 L CB 1.503 43.473 42.059 -0.148 0.000 1.244 284 L HN -0.296 nan 8.230 nan 0.000 0.447 285 P HA 0.039 nan 4.420 nan 0.000 0.270 285 P C -0.570 176.732 177.300 0.003 0.000 1.223 285 P CA -0.280 62.827 63.100 0.012 0.000 0.785 285 P CB 0.418 32.132 31.700 0.023 0.000 0.923 286 D N -0.437 119.965 120.400 0.004 0.000 2.269 286 D HA -0.037 4.603 4.640 -0.001 0.000 0.208 286 D C 0.340 176.635 176.300 -0.009 0.000 0.963 286 D CA 0.682 54.682 54.000 -0.000 0.000 0.864 286 D CB -0.378 40.425 40.800 0.004 0.000 0.936 286 D HN 0.181 nan 8.370 nan 0.000 0.505 287 V N -2.890 117.018 119.914 -0.011 0.000 2.760 287 V HA 0.460 4.579 4.120 -0.001 0.000 0.309 287 V C -0.698 175.383 176.094 -0.023 0.000 1.077 287 V CA -1.337 60.950 62.300 -0.020 0.000 0.910 287 V CB 2.110 33.922 31.823 -0.018 0.000 1.008 287 V HN -0.004 nan 8.190 nan 0.000 0.424 288 R N 3.041 123.512 120.500 -0.050 0.000 2.230 288 R HA 0.479 4.818 4.340 -0.001 0.000 0.337 288 R C -0.011 176.273 176.300 -0.026 0.000 1.063 288 R CA 0.068 56.129 56.100 -0.064 0.000 0.935 288 R CB 0.815 30.994 30.300 -0.201 0.000 1.121 288 R HN 1.032 nan 8.270 nan 0.000 0.486 289 T N 1.250 115.824 114.554 0.033 0.000 2.728 289 T HA 0.632 4.981 4.350 -0.001 0.000 0.296 289 T C -0.057 174.756 174.700 0.188 0.000 0.940 289 T CA -0.744 61.400 62.100 0.073 0.000 1.013 289 T CB 1.660 70.526 68.868 -0.004 0.000 0.912 289 T HN 0.516 nan 8.240 nan 0.000 0.484 290 A N 3.597 126.551 122.820 0.223 0.000 2.380 290 A HA 0.901 5.221 4.320 -0.001 0.000 0.315 290 A C -0.338 177.348 177.584 0.171 0.000 1.101 290 A CA -1.184 50.997 52.037 0.242 0.000 0.771 290 A CB 1.515 20.604 19.000 0.149 0.000 1.287 290 A HN 1.071 nan 8.150 nan 0.000 0.436 291 K N -0.099 120.326 120.400 0.042 0.000 2.532 291 K HA 0.686 5.005 4.320 -0.001 0.000 0.265 291 K C -1.458 175.043 176.600 -0.165 0.000 0.948 291 K CA -0.567 55.594 56.287 -0.209 0.000 0.842 291 K CB 1.796 34.015 32.500 -0.468 0.000 1.392 291 K HN 0.374 nan 8.250 nan 0.000 0.436 292 T N 2.782 117.183 114.554 -0.254 0.000 2.749 292 T HA 0.389 4.739 4.350 -0.001 0.000 0.287 292 T C -0.361 174.003 174.700 -0.560 0.000 0.970 292 T CA -0.643 61.260 62.100 -0.327 0.000 0.980 292 T CB 0.332 69.028 68.868 -0.286 0.000 0.924 292 T HN 0.352 nan 8.240 nan 0.000 0.456 293 L N 3.568 124.462 121.223 -0.548 0.000 2.329 293 L HA 0.624 4.964 4.340 -0.001 0.000 0.279 293 L C -1.016 175.399 176.870 -0.759 0.000 1.014 293 L CA -0.935 53.526 54.840 -0.630 0.000 0.814 293 L CB 1.214 42.997 42.059 -0.461 0.000 1.257 293 L HN 0.539 nan 8.230 nan 0.000 0.424 294 F N 2.051 121.789 119.950 -0.353 0.000 2.444 294 F HA 0.523 5.049 4.527 -0.001 0.000 0.342 294 F C -0.447 175.219 175.800 -0.224 0.000 1.121 294 F CA -0.731 57.123 58.000 -0.243 0.000 0.997 294 F CB 1.124 39.941 39.000 -0.305 0.000 1.130 294 F HN 0.144 nan 8.300 nan 0.000 0.454 295 Y N 0.872 121.414 120.300 0.404 0.000 2.499 295 Y HA 0.467 5.016 4.550 -0.001 0.000 0.347 295 Y C -0.534 175.546 175.900 0.300 0.000 0.987 295 Y CA -1.638 56.632 58.100 0.283 0.000 1.044 295 Y CB 1.606 40.176 38.460 0.183 0.000 1.245 295 Y HN 0.435 nan 8.280 nan 0.000 0.461 296 D N 1.642 122.276 120.400 0.390 0.000 2.193 296 D HA 0.362 5.001 4.640 -0.001 0.000 0.244 296 D C -0.293 176.093 176.300 0.144 0.000 1.064 296 D CA -0.643 53.482 54.000 0.208 0.000 0.845 296 D CB 0.989 41.880 40.800 0.151 0.000 1.148 296 D HN 0.258 nan 8.370 nan 0.000 0.464 297 R N 1.924 122.479 120.500 0.092 0.000 2.537 297 R HA 0.104 4.443 4.340 -0.001 0.000 0.280 297 R C 0.159 176.492 176.300 0.054 0.000 1.058 297 R CA -0.436 55.704 56.100 0.067 0.000 1.057 297 R CB 0.357 30.686 30.300 0.049 0.000 0.973 297 R HN 0.526 nan 8.270 nan 0.000 0.438 298 D N 1.685 122.119 120.400 0.057 0.000 2.352 298 D HA -0.067 4.573 4.640 -0.001 0.000 0.238 298 D C 0.279 176.618 176.300 0.065 0.000 1.286 298 D CA -0.292 53.751 54.000 0.072 0.000 0.923 298 D CB 0.486 41.351 40.800 0.107 0.000 1.146 298 D HN 0.325 nan 8.370 nan 0.000 0.471 299 D N -1.055 119.370 120.400 0.040 0.000 2.182 299 D HA -0.176 4.463 4.640 -0.001 0.000 0.201 299 D C 1.768 178.015 176.300 -0.089 0.000 0.986 299 D CA 1.173 55.141 54.000 -0.053 0.000 0.847 299 D CB -0.307 40.418 40.800 -0.126 0.000 0.942 299 D HN 0.512 nan 8.370 nan 0.000 0.467 300 H N -0.499 118.569 119.070 -0.004 0.000 2.423 300 H HA 0.050 4.606 4.556 -0.001 0.000 0.297 300 H C 1.771 177.098 175.328 -0.001 0.000 1.075 300 H CA 1.334 57.380 56.048 -0.004 0.000 1.342 300 H CB 0.396 30.154 29.762 -0.006 0.000 1.395 300 H HN 0.332 nan 8.280 nan 0.000 0.530 301 G N 0.630 109.502 108.800 0.121 0.000 2.195 301 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.224 301 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.224 301 G C -0.028 174.909 174.900 0.063 0.000 0.990 301 G CA -0.035 45.106 45.100 0.069 0.000 0.639 301 G HN 0.289 nan 8.290 nan 0.000 0.514 302 N N 2.618 121.359 118.700 0.068 0.000 2.492 302 N HA 0.464 5.203 4.740 -0.001 0.000 0.260 302 N C -1.942 173.584 175.510 0.025 0.000 1.215 302 N CA -0.944 52.126 53.050 0.033 0.000 0.923 302 N CB 0.825 39.311 38.487 -0.002 0.000 1.092 302 N HN 0.242 nan 8.380 nan 0.000 0.448 303 P HA 0.137 nan 4.420 nan 0.000 0.269 303 P C -2.464 174.826 177.300 -0.015 0.000 1.215 303 P CA -0.867 62.252 63.100 0.033 0.000 0.780 303 P CB -0.457 31.276 31.700 0.056 0.000 0.898 304 P HA 0.092 nan 4.420 nan 0.000 0.268 304 P C -0.071 177.135 177.300 -0.156 0.000 1.204 304 P CA 0.202 63.205 63.100 -0.161 0.000 0.768 304 P CB 0.421 31.908 31.700 -0.355 0.000 0.842 305 E N 1.162 121.266 120.200 -0.160 0.000 2.467 305 E HA -0.088 4.262 4.350 -0.001 0.000 0.264 305 E C 1.215 177.710 176.600 -0.175 0.000 1.020 305 E CA -0.196 56.121 56.400 -0.138 0.000 0.945 305 E CB 0.363 29.990 29.700 -0.121 0.000 0.942 305 E HN 0.426 nan 8.360 nan 0.000 0.449 306 L N 3.050 124.177 121.223 -0.159 0.000 2.017 306 L HA -0.258 4.082 4.340 -0.001 0.000 0.208 306 L C 2.379 179.146 176.870 -0.171 0.000 1.073 306 L CA 2.100 56.815 54.840 -0.209 0.000 0.745 306 L CB -0.288 41.690 42.059 -0.136 0.000 0.894 306 L HN 0.700 nan 8.230 nan 0.000 0.432 307 S N -1.498 114.133 115.700 -0.115 0.000 2.383 307 S HA -0.252 4.218 4.470 -0.001 0.000 0.229 307 S C 1.979 176.526 174.600 -0.088 0.000 1.030 307 S CA 1.673 59.822 58.200 -0.084 0.000 1.002 307 S CB -1.504 61.657 63.200 -0.064 0.000 0.829 307 S HN 0.704 nan 8.310 nan 0.000 0.467 308 T N 0.530 115.014 114.554 -0.116 0.000 2.821 308 T HA 0.122 4.471 4.350 -0.001 0.000 0.267 308 T C 1.825 176.472 174.700 -0.088 0.000 1.046 308 T CA 1.049 63.079 62.100 -0.116 0.000 1.139 308 T CB -0.752 68.009 68.868 -0.179 0.000 0.871 308 T HN 0.443 nan 8.240 nan 0.000 0.454 309 I N 1.203 121.701 120.570 -0.120 0.000 2.286 309 I HA -0.060 4.110 4.170 -0.001 0.000 0.245 309 I C 2.861 178.948 176.117 -0.051 0.000 1.104 309 I CA 1.288 62.549 61.300 -0.065 0.000 1.397 309 I CB -0.332 37.541 38.000 -0.211 0.000 1.072 309 I HN 0.240 nan 8.210 nan 0.000 0.417 310 K N 1.044 121.396 120.400 -0.081 0.000 2.059 310 K HA -0.219 4.100 4.320 -0.001 0.000 0.212 310 K C 2.049 178.641 176.600 -0.013 0.000 1.050 310 K CA 1.898 58.157 56.287 -0.046 0.000 0.927 310 K CB -0.098 32.372 32.500 -0.049 0.000 0.714 310 K HN 0.120 nan 8.250 nan 0.000 0.447 311 V N 1.122 121.029 119.914 -0.010 0.000 2.332 311 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 311 V C 2.245 178.354 176.094 0.025 0.000 1.055 311 V CA 2.209 64.513 62.300 0.006 0.000 1.038 311 V CB -0.531 31.293 31.823 0.002 0.000 0.651 311 V HN 0.417 nan 8.190 nan 0.000 0.450 312 E N 0.171 120.395 120.200 0.039 0.000 2.216 312 E HA -0.082 4.267 4.350 -0.001 0.000 0.192 312 E C 1.856 178.494 176.600 0.063 0.000 0.988 312 E CA 1.028 57.464 56.400 0.061 0.000 0.834 312 E CB -0.144 29.609 29.700 0.088 0.000 0.772 312 E HN 0.794 nan 8.360 nan 0.000 0.479 313 I N -1.424 119.174 120.570 0.046 0.000 3.860 313 I HA 0.193 4.362 4.170 -0.001 0.000 0.319 313 I C 0.360 176.501 176.117 0.041 0.000 1.279 313 I CA -0.165 61.168 61.300 0.054 0.000 1.220 313 I CB 0.000 38.028 38.000 0.047 0.000 1.027 313 I HN -0.081 nan 8.210 nan 0.000 0.428 314 S N 3.565 119.282 115.700 0.028 0.000 2.558 314 S HA 0.256 4.725 4.470 -0.001 0.000 0.288 314 S C -2.130 172.480 174.600 0.018 0.000 1.318 314 S CA -0.981 57.231 58.200 0.020 0.000 1.056 314 S CB -0.381 62.827 63.200 0.014 0.000 0.853 314 S HN 0.271 nan 8.310 nan 0.000 0.505 315 P HA 0.242 nan 4.420 nan 0.000 0.277 315 P C -0.341 176.962 177.300 0.005 0.000 1.240 315 P CA -0.543 62.562 63.100 0.007 0.000 0.798 315 P CB 0.917 32.622 31.700 0.009 0.000 0.979 316 S N -0.082 115.617 115.700 -0.001 0.000 2.646 316 S HA 0.351 4.821 4.470 -0.001 0.000 0.276 316 S C 0.226 174.828 174.600 0.003 0.000 1.222 316 S CA -0.546 57.653 58.200 -0.000 0.000 1.014 316 S CB -0.157 63.039 63.200 -0.007 0.000 0.991 316 S HN 0.540 nan 8.310 nan 0.000 0.533 317 T N 0.402 114.960 114.554 0.006 0.000 2.825 317 T HA 0.281 4.630 4.350 -0.001 0.000 0.270 317 T C 0.065 174.772 174.700 0.012 0.000 0.919 317 T CA -0.493 61.614 62.100 0.011 0.000 1.159 317 T CB -1.419 67.458 68.868 0.014 0.000 0.889 317 T HN 0.486 nan 8.240 nan 0.000 0.565 318 I N 3.668 124.247 120.570 0.015 0.000 2.421 318 I HA 0.259 4.429 4.170 -0.001 0.000 0.291 318 I C 0.140 176.277 176.117 0.033 0.000 1.089 318 I CA -0.205 61.107 61.300 0.021 0.000 1.354 318 I CB 0.355 38.370 38.000 0.025 0.000 1.413 318 I HN 0.356 nan 8.210 nan 0.000 0.513 319 V N 5.424 125.354 119.914 0.026 0.000 2.604 319 V HA 0.414 4.534 4.120 -0.001 0.000 0.305 319 V C 0.093 176.198 176.094 0.018 0.000 1.043 319 V CA -0.542 61.773 62.300 0.024 0.000 0.888 319 V CB 2.333 34.159 31.823 0.005 0.000 0.995 319 V HN 0.729 nan 8.190 nan 0.000 0.429 320 T N 5.570 120.146 114.554 0.036 0.000 2.767 320 T HA 0.457 4.806 4.350 -0.001 0.000 0.288 320 T C -0.082 174.565 174.700 -0.088 0.000 0.963 320 T CA -0.366 61.734 62.100 0.000 0.000 1.019 320 T CB 0.570 69.466 68.868 0.048 0.000 0.923 320 T HN 0.477 nan 8.240 nan 0.000 0.468 321 R N 2.846 123.296 120.500 -0.083 0.000 2.338 321 R HA 0.561 4.900 4.340 -0.001 0.000 0.317 321 R C -1.038 175.241 176.300 -0.034 0.000 0.968 321 R CA -0.643 55.403 56.100 -0.089 0.000 0.849 321 R CB 0.796 31.055 30.300 -0.068 0.000 1.128 321 R HN 0.540 nan 8.270 nan 0.000 0.448 322 L N 5.814 127.080 121.223 0.073 0.000 2.343 322 L HA 0.490 4.830 4.340 -0.001 0.000 0.278 322 L C -0.901 176.041 176.870 0.121 0.000 0.996 322 L CA -0.807 54.095 54.840 0.103 0.000 0.831 322 L CB 1.787 43.920 42.059 0.123 0.000 1.232 322 L HN 0.487 nan 8.230 nan 0.000 0.413 323 I N 4.620 125.227 120.570 0.062 0.000 2.355 323 I HA 0.485 4.654 4.170 -0.001 0.000 0.288 323 I C -0.373 175.768 176.117 0.040 0.000 0.999 323 I CA -0.183 61.105 61.300 -0.020 0.000 1.163 323 I CB 0.717 38.761 38.000 0.073 0.000 1.316 323 I HN 0.310 nan 8.210 nan 0.000 0.454 324 F N 2.949 122.891 119.950 -0.013 0.000 2.643 324 F HA 0.644 5.170 4.527 -0.001 0.000 0.314 324 F C -0.468 175.324 175.800 -0.014 0.000 1.096 324 F CA -1.355 56.625 58.000 -0.032 0.000 0.953 324 F CB 0.680 39.633 39.000 -0.079 0.000 1.345 324 F HN 0.139 nan 8.300 nan 0.000 0.468 325 N N 1.026 119.855 118.700 0.214 0.000 2.479 325 N HA 0.127 4.866 4.740 -0.001 0.000 0.257 325 N C -0.661 174.955 175.510 0.176 0.000 1.232 325 N CA -0.263 52.861 53.050 0.122 0.000 0.920 325 N CB 0.612 39.159 38.487 0.100 0.000 1.105 325 N HN 0.724 nan 8.380 nan 0.000 0.444 326 Q N 1.288 121.129 119.800 0.069 0.000 2.289 326 Q HA 0.063 4.402 4.340 -0.001 0.000 0.273 326 Q C -0.725 175.310 176.000 0.059 0.000 1.029 326 Q CA 0.105 55.938 55.803 0.050 0.000 0.896 326 Q CB 0.183 28.914 28.738 -0.012 0.000 1.182 326 Q HN 0.332 nan 8.270 nan 0.000 0.385 327 N N 2.748 121.485 118.700 0.061 0.000 2.414 327 N HA 0.005 4.745 4.740 -0.001 0.000 0.256 327 N C 0.076 175.587 175.510 0.002 0.000 1.029 327 N CA -0.030 53.040 53.050 0.032 0.000 0.948 327 N CB 0.858 39.359 38.487 0.023 0.000 1.102 327 N HN 0.831 nan 8.380 nan 0.000 0.496 328 E N 3.302 123.508 120.200 0.009 0.000 2.347 328 E HA -0.096 4.253 4.350 -0.001 0.000 0.196 328 E C 1.047 177.652 176.600 0.008 0.000 1.008 328 E CA 0.646 57.052 56.400 0.009 0.000 0.852 328 E CB -0.020 29.693 29.700 0.022 0.000 0.783 328 E HN 0.537 nan 8.360 nan 0.000 0.505 329 L N 0.202 121.428 121.223 0.005 0.000 2.109 329 L HA 0.066 4.405 4.340 -0.001 0.000 0.207 329 L C 1.329 178.200 176.870 0.002 0.000 1.086 329 L CA 0.739 55.582 54.840 0.005 0.000 0.760 329 L CB 0.225 42.285 42.059 0.003 0.000 0.910 329 L HN 0.166 nan 8.230 nan 0.000 0.437 330 L N 0.510 121.728 121.223 -0.009 0.000 2.514 330 L HA 0.387 4.726 4.340 -0.001 0.000 0.257 330 L C -2.555 174.280 176.870 -0.058 0.000 1.101 330 L CA -1.661 53.169 54.840 -0.018 0.000 0.911 330 L CB 1.457 43.511 42.059 -0.008 0.000 1.162 330 L HN -0.200 nan 8.230 nan 0.000 0.477 331 P HA 0.257 nan 4.420 nan 0.000 0.276 331 P C -1.159 175.878 177.300 -0.438 0.000 1.230 331 P CA 0.087 63.009 63.100 -0.298 0.000 0.776 331 P CB 0.797 32.278 31.700 -0.365 0.000 0.888 332 L N 4.049 125.011 121.223 -0.436 0.000 2.316 332 L HA 0.439 4.778 4.340 -0.001 0.000 0.280 332 L C -0.306 176.342 176.870 -0.370 0.000 1.006 332 L CA -0.767 53.898 54.840 -0.291 0.000 0.836 332 L CB 0.471 42.505 42.059 -0.043 0.000 1.221 332 L HN 0.329 nan 8.230 nan 0.000 0.418 333 Y N 1.434 121.741 120.300 0.012 0.000 2.458 333 Y HA 0.466 5.015 4.550 -0.001 0.000 0.322 333 Y C 0.569 176.451 175.900 -0.030 0.000 1.259 333 Y CA -1.055 57.034 58.100 -0.019 0.000 1.302 333 Y CB 0.839 39.283 38.460 -0.025 0.000 1.314 333 Y HN 0.130 nan 8.280 nan 0.000 0.509 334 V N 2.132 122.111 119.914 0.108 0.000 2.763 334 V HA -0.035 4.084 4.120 -0.001 0.000 0.306 334 V C 0.003 176.062 176.094 -0.058 0.000 1.059 334 V CA -0.365 61.933 62.300 -0.004 0.000 1.138 334 V CB -0.009 31.792 31.823 -0.037 0.000 0.940 334 V HN 0.941 nan 8.190 nan 0.000 0.489 335 N N 2.210 120.835 118.700 -0.125 0.000 2.780 335 N HA -0.133 4.606 4.740 -0.001 0.000 0.247 335 N C -0.775 174.725 175.510 -0.015 0.000 1.076 335 N CA 0.692 53.594 53.050 -0.246 0.000 0.688 335 N CB -0.857 37.199 38.487 -0.719 0.000 0.957 335 N HN 0.790 nan 8.380 nan 0.000 0.551 336 D N 0.685 121.131 120.400 0.076 0.000 2.629 336 D HA 0.397 5.036 4.640 -0.001 0.000 0.250 336 D C 0.561 176.953 176.300 0.152 0.000 1.126 336 D CA -0.397 53.672 54.000 0.114 0.000 0.852 336 D CB 1.232 42.103 40.800 0.118 0.000 1.335 336 D HN 0.077 nan 8.370 nan 0.000 0.518 337 L N 1.944 123.247 121.223 0.134 0.000 2.385 337 L HA 0.335 4.675 4.340 -0.001 0.000 0.281 337 L C 0.332 177.292 176.870 0.148 0.000 1.106 337 L CA -0.527 54.401 54.840 0.146 0.000 0.856 337 L CB 0.134 42.250 42.059 0.096 0.000 1.186 337 L HN 0.140 nan 8.230 nan 0.000 0.453 338 V N -0.727 119.309 119.914 0.203 0.000 3.001 338 V HA 0.622 4.742 4.120 -0.001 0.000 0.314 338 V C -0.950 175.248 176.094 0.173 0.000 1.099 338 V CA -0.816 61.586 62.300 0.170 0.000 0.989 338 V CB 2.643 34.554 31.823 0.146 0.000 1.040 338 V HN 0.492 nan 8.190 nan 0.000 0.434 339 D N 2.942 123.379 120.400 0.061 0.000 2.408 339 D HA 0.517 5.157 4.640 -0.001 0.000 0.261 339 D C -0.453 175.769 176.300 -0.129 0.000 1.190 339 D CA 0.120 54.112 54.000 -0.013 0.000 0.910 339 D CB 1.559 42.346 40.800 -0.022 0.000 1.097 339 D HN 0.597 nan 8.370 nan 0.000 0.522 340 I N 1.139 121.560 120.570 -0.248 0.000 2.395 340 I HA 0.207 4.376 4.170 -0.001 0.000 0.289 340 I C -0.122 175.876 176.117 -0.198 0.000 1.023 340 I CA -0.446 60.664 61.300 -0.316 0.000 1.350 340 I CB 1.018 38.563 38.000 -0.758 0.000 1.409 340 I HN 0.138 nan 8.210 nan 0.000 0.507 341 W N 7.320 128.600 121.300 -0.033 0.000 2.291 341 W HA 0.324 4.983 4.660 -0.001 0.000 0.312 341 W C -0.764 175.815 176.519 0.100 0.000 1.061 341 W CA -0.470 56.896 57.345 0.035 0.000 1.296 341 W CB 0.858 30.309 29.460 -0.014 0.000 1.223 341 W HN 0.301 nan 8.180 nan 0.000 0.421 342 Y N 4.254 124.730 120.300 0.293 0.000 2.327 342 Y HA 0.192 4.742 4.550 -0.001 0.000 0.325 342 Y C 0.269 176.312 175.900 0.238 0.000 0.999 342 Y CA -1.050 57.165 58.100 0.192 0.000 1.195 342 Y CB 0.863 39.366 38.460 0.071 0.000 1.132 342 Y HN 0.516 nan 8.280 nan 0.000 0.455 343 E N 4.167 124.160 120.200 -0.344 0.000 2.476 343 E HA -0.241 4.109 4.350 -0.001 0.000 0.251 343 E C 1.048 177.621 176.600 -0.046 0.000 1.130 343 E CA 1.408 57.630 56.400 -0.297 0.000 0.736 343 E CB -1.510 27.892 29.700 -0.496 0.000 1.298 343 E HN 1.359 nan 8.360 nan 0.000 0.400 344 G N -0.645 108.203 108.800 0.081 0.000 2.175 344 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.244 344 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.244 344 G C 0.179 175.279 174.900 0.333 0.000 0.982 344 G CA 0.628 45.819 45.100 0.150 0.000 0.641 344 G HN 0.273 nan 8.290 nan 0.000 0.527 345 K N -0.180 120.385 120.400 0.275 0.000 2.221 345 K HA 0.701 5.021 4.320 -0.001 0.000 0.258 345 K C -0.748 175.697 176.600 -0.259 0.000 0.944 345 K CA -1.010 55.288 56.287 0.018 0.000 0.823 345 K CB 2.498 34.916 32.500 -0.136 0.000 1.113 345 K HN 0.104 nan 8.250 nan 0.000 0.431 346 L N 3.412 124.184 121.223 -0.753 0.000 2.275 346 L HA 0.359 4.698 4.340 -0.001 0.000 0.288 346 L C -1.596 174.839 176.870 -0.725 0.000 1.046 346 L CA -0.099 54.089 54.840 -1.086 0.000 0.805 346 L CB 0.242 41.364 42.059 -1.563 0.000 1.193 346 L HN 0.449 nan 8.230 nan 0.000 0.426 347 Y N 2.855 123.002 120.300 -0.255 0.000 2.350 347 Y HA 0.587 5.137 4.550 -0.001 0.000 0.338 347 Y C 0.178 176.159 175.900 0.134 0.000 0.961 347 Y CA -0.589 57.524 58.100 0.023 0.000 1.100 347 Y CB 2.121 40.705 38.460 0.207 0.000 1.179 347 Y HN 0.515 nan 8.280 nan 0.000 0.454 348 S N 1.717 117.605 115.700 0.313 0.000 2.473 348 S HA 0.885 5.354 4.470 -0.001 0.000 0.307 348 S C 0.113 174.878 174.600 0.275 0.000 1.094 348 S CA -0.381 57.984 58.200 0.275 0.000 1.070 348 S CB 1.597 64.853 63.200 0.094 0.000 1.019 348 S HN 1.042 nan 8.310 nan 0.000 0.480 349 G N 1.597 110.602 108.800 0.341 0.000 2.435 349 G HA2 0.482 4.442 3.960 -0.001 0.000 0.228 349 G HA3 0.482 4.442 3.960 -0.001 0.000 0.228 349 G C -1.949 173.096 174.900 0.242 0.000 1.198 349 G CA -0.588 44.566 45.100 0.090 0.000 0.948 349 G HN 0.747 nan 8.290 nan 0.000 0.487 350 Y N -0.889 119.339 120.300 -0.119 0.000 2.605 350 Y HA 0.818 5.367 4.550 -0.001 0.000 0.343 350 Y C -0.557 175.327 175.900 -0.027 0.000 1.036 350 Y CA -1.771 56.320 58.100 -0.015 0.000 1.065 350 Y CB 1.583 40.005 38.460 -0.064 0.000 1.288 350 Y HN 0.372 nan 8.280 nan 0.000 0.481 351 I N 3.057 123.613 120.570 -0.022 0.000 2.308 351 I HA 0.252 4.422 4.170 -0.001 0.000 0.293 351 I C 0.874 176.857 176.117 -0.224 0.000 1.078 351 I CA -0.023 61.199 61.300 -0.131 0.000 1.292 351 I CB 0.081 38.075 38.000 -0.009 0.000 1.423 351 I HN 1.033 nan 8.210 nan 0.000 0.493 352 A N 4.961 127.471 122.820 -0.516 0.000 1.878 352 A HA 0.011 4.331 4.320 -0.001 0.000 0.213 352 A C 0.822 178.314 177.584 -0.154 0.000 1.192 352 A CA 1.043 52.816 52.037 -0.441 0.000 0.619 352 A CB 0.102 18.451 19.000 -1.085 0.000 0.837 352 A HN 0.615 nan 8.150 nan 0.000 0.446 353 D N -2.288 118.057 120.400 -0.092 0.000 2.559 353 D HA 0.566 5.205 4.640 -0.001 0.000 0.250 353 D C -0.941 175.475 176.300 0.194 0.000 1.135 353 D CA -0.502 53.584 54.000 0.143 0.000 0.955 353 D CB 1.476 42.424 40.800 0.246 0.000 1.442 353 D HN 0.168 nan 8.370 nan 0.000 0.471 354 R N 1.319 122.003 120.500 0.307 0.000 2.508 354 R HA 0.473 4.813 4.340 -0.001 0.000 0.283 354 R C -1.992 174.319 176.300 0.018 0.000 1.120 354 R CA -0.657 55.522 56.100 0.132 0.000 0.958 354 R CB 1.432 31.758 30.300 0.044 0.000 1.215 354 R HN 0.211 nan 8.270 nan 0.000 0.427 355 V N 5.329 125.060 119.914 -0.306 0.000 2.383 355 V HA 0.362 4.481 4.120 -0.001 0.000 0.275 355 V C -0.552 175.359 176.094 -0.304 0.000 1.036 355 V CA -0.431 61.447 62.300 -0.704 0.000 0.889 355 V CB 1.347 32.183 31.823 -1.645 0.000 0.985 355 V HN 0.626 nan 8.190 nan 0.000 0.459 356 K N 5.688 125.995 120.400 -0.155 0.000 2.300 356 K HA 0.347 4.666 4.320 -0.001 0.000 0.264 356 K C 0.163 176.852 176.600 0.148 0.000 1.083 356 K CA -0.173 56.145 56.287 0.053 0.000 0.958 356 K CB 1.134 33.753 32.500 0.199 0.000 1.318 356 K HN 0.901 nan 8.250 nan 0.000 0.448 357 T N -1.733 112.859 114.554 0.063 0.000 2.919 357 T HA 0.303 4.652 4.350 -0.001 0.000 0.282 357 T C 1.129 175.754 174.700 -0.126 0.000 1.020 357 T CA -0.747 61.336 62.100 -0.029 0.000 0.994 357 T CB 1.410 70.217 68.868 -0.101 0.000 1.180 357 T HN 0.380 nan 8.240 nan 0.000 0.566 358 E N -0.243 119.648 120.200 -0.515 0.000 2.112 358 E HA 0.029 4.378 4.350 -0.001 0.000 0.190 358 E C 1.400 177.697 176.600 -0.505 0.000 0.979 358 E CA 0.984 56.999 56.400 -0.642 0.000 0.814 358 E CB -0.203 28.892 29.700 -1.008 0.000 0.762 358 E HN 0.624 nan 8.360 nan 0.000 0.460 359 F N 0.736 120.612 119.950 -0.124 0.000 2.188 359 F HA 0.138 4.664 4.527 -0.001 0.000 0.289 359 F C 1.227 176.998 175.800 -0.049 0.000 1.082 359 F CA 0.445 58.399 58.000 -0.076 0.000 1.282 359 F CB -0.158 38.795 39.000 -0.079 0.000 1.060 359 F HN -0.170 nan 8.300 nan 0.000 0.493 360 N N -1.462 117.313 118.700 0.124 0.000 2.577 360 N HA 0.220 4.960 4.740 -0.001 0.000 0.285 360 N C -1.805 173.712 175.510 0.011 0.000 1.309 360 N CA -0.703 52.382 53.050 0.058 0.000 0.798 360 N CB 1.476 39.992 38.487 0.048 0.000 1.463 360 N HN -0.163 nan 8.380 nan 0.000 0.518 361 D N 0.738 121.138 120.400 0.002 0.000 2.505 361 D HA 0.357 4.996 4.640 -0.001 0.000 0.250 361 D C -1.141 175.130 176.300 -0.049 0.000 1.164 361 D CA -0.211 53.775 54.000 -0.023 0.000 0.870 361 D CB 0.863 41.667 40.800 0.006 0.000 1.160 361 D HN 0.376 nan 8.370 nan 0.000 0.549 362 R N 2.190 122.630 120.500 -0.100 0.000 2.832 362 R HA 0.624 4.963 4.340 -0.001 0.000 0.271 362 R C -0.692 175.514 176.300 -0.157 0.000 0.996 362 R CA -0.946 55.080 56.100 -0.123 0.000 0.977 362 R CB 1.848 32.094 30.300 -0.091 0.000 1.168 362 R HN 0.264 nan 8.270 nan 0.000 0.482 363 L N 2.421 123.447 121.223 -0.327 0.000 2.354 363 L HA 0.545 4.884 4.340 -0.001 0.000 0.269 363 L C -0.257 176.390 176.870 -0.372 0.000 1.005 363 L CA -0.585 54.032 54.840 -0.372 0.000 0.819 363 L CB 1.746 43.457 42.059 -0.580 0.000 1.311 363 L HN 0.586 nan 8.230 nan 0.000 0.423 364 I N 2.832 123.297 120.570 -0.175 0.000 2.328 364 I HA 0.252 4.422 4.170 -0.001 0.000 0.287 364 I C -0.775 175.200 176.117 -0.236 0.000 1.012 364 I CA -0.480 60.723 61.300 -0.161 0.000 1.195 364 I CB 1.354 39.295 38.000 -0.098 0.000 1.350 364 I HN 0.369 nan 8.210 nan 0.000 0.464 365 F N 8.370 128.135 119.950 -0.309 0.000 2.415 365 F HA 0.568 5.094 4.527 -0.001 0.000 0.348 365 F C -0.730 174.880 175.800 -0.316 0.000 1.119 365 F CA -0.585 57.255 58.000 -0.266 0.000 1.069 365 F CB 1.095 40.090 39.000 -0.009 0.000 1.124 365 F HN 0.041 nan 8.300 nan 0.000 0.472 366 V N 6.487 125.699 119.914 -1.170 0.000 2.350 366 V HA 0.186 4.306 4.120 -0.001 0.000 0.285 366 V C -0.122 175.372 176.094 -1.000 0.000 1.014 366 V CA -0.946 60.772 62.300 -0.970 0.000 0.831 366 V CB 1.219 32.526 31.823 -0.860 0.000 1.000 366 V HN 0.771 nan 8.190 nan 0.000 0.433 367 E N 2.955 122.680 120.200 -0.792 0.000 2.292 367 E HA 0.075 4.424 4.350 -0.001 0.000 0.265 367 E C 0.781 177.297 176.600 -0.138 0.000 1.093 367 E CA -0.134 56.031 56.400 -0.391 0.000 0.922 367 E CB 0.777 30.440 29.700 -0.062 0.000 1.001 367 E HN 0.748 nan 8.360 nan 0.000 0.444 368 S N 3.507 119.181 115.700 -0.044 0.000 2.507 368 S HA 0.031 4.500 4.470 -0.001 0.000 0.235 368 S C 1.114 175.731 174.600 0.028 0.000 0.988 368 S CA 0.306 58.529 58.200 0.038 0.000 0.944 368 S CB -0.276 62.966 63.200 0.069 0.000 0.762 368 S HN 0.934 nan 8.310 nan 0.000 0.526 369 G N 1.806 110.620 108.800 0.024 0.000 2.512 369 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.254 369 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.254 369 G C -0.187 174.725 174.900 0.020 0.000 1.199 369 G CA 0.069 45.184 45.100 0.025 0.000 0.941 369 G HN 0.383 nan 8.290 nan 0.000 0.569 370 D N -0.687 119.722 120.400 0.015 0.000 2.708 370 D HA -0.150 4.489 4.640 -0.001 0.000 0.236 370 D C 1.292 177.596 176.300 0.007 0.000 1.146 370 D CA 1.885 55.891 54.000 0.010 0.000 0.662 370 D CB -0.547 40.258 40.800 0.008 0.000 1.059 370 D HN 0.779 nan 8.370 nan 0.000 0.428 371 K N -0.445 119.957 120.400 0.005 0.000 2.007 371 K HA 0.018 4.338 4.320 -0.001 0.000 0.206 371 K C -0.830 175.768 176.600 -0.004 0.000 1.047 371 K CA 0.769 57.054 56.287 -0.004 0.000 0.937 371 K CB -0.192 32.300 32.500 -0.012 0.000 0.718 371 K HN 0.342 nan 8.250 nan 0.000 0.438 372 P HA 0.000 nan 4.420 nan 0.000 0.216 372 P CA 0.000 63.101 63.100 0.001 0.000 0.800 372 P CB 0.000 31.702 31.700 0.003 0.000 0.726