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 2x5a_1_0 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 0.000 176.257 176.300 -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 -0.212 0.000 2.334 2 L HA 0.622 4.962 4.340 -0.000 0.000 0.272 2 L C 0.108 176.814 176.870 -0.273 0.000 1.020 2 L CA 0.011 54.627 54.840 -0.372 0.000 0.812 2 L CB 1.638 43.276 42.059 -0.701 0.000 1.264 2 L HN 0.704 nan 8.230 nan 0.000 0.439 3 E N 1.505 121.553 120.200 -0.255 0.000 2.283 3 E HA 0.577 4.927 4.350 -0.000 0.000 0.278 3 E C -0.658 175.845 176.600 -0.162 0.000 1.027 3 E CA -0.338 55.962 56.400 -0.167 0.000 0.843 3 E CB 1.865 31.491 29.700 -0.123 0.000 1.062 3 E HN 0.580 nan 8.360 nan 0.000 0.401 4 A N 3.669 126.421 122.820 -0.113 0.000 2.374 4 A HA 0.489 4.809 4.320 -0.000 0.000 0.305 4 A C -0.652 176.883 177.584 -0.083 0.000 1.053 4 A CA -0.902 51.086 52.037 -0.081 0.000 0.726 4 A CB 0.842 19.801 19.000 -0.068 0.000 1.229 4 A HN 0.434 nan 8.150 nan 0.000 0.431 5 N N 1.156 119.811 118.700 -0.076 0.000 2.437 5 N HA 0.459 5.199 4.740 -0.000 0.000 0.259 5 N C -0.953 174.384 175.510 -0.288 0.000 0.983 5 N CA -0.182 52.740 53.050 -0.213 0.000 0.937 5 N CB 1.781 40.155 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 2.347 6 V HA 0.396 4.516 4.120 -0.000 0.000 0.280 6 V C -0.646 175.258 176.094 -0.317 0.000 1.021 6 V CA -0.573 61.593 62.300 -0.223 0.000 0.847 6 V CB -0.300 31.462 31.823 -0.103 0.000 0.990 6 V HN 0.464 nan 8.190 nan 0.000 0.444 7 Y N 1.314 121.603 120.300 -0.018 0.000 2.549 7 Y HA 0.463 5.013 4.550 0.000 0.000 0.339 7 Y C 0.576 176.438 175.900 -0.065 0.000 1.053 7 Y CA -1.027 57.076 58.100 0.004 0.000 1.105 7 Y CB 1.117 39.624 38.460 0.078 0.000 1.258 7 Y HN 0.496 nan 8.280 nan 0.000 0.478 8 D N 0.972 121.472 120.400 0.166 0.000 2.344 8 D HA -0.066 4.574 4.640 -0.000 0.000 0.244 8 D C -0.127 176.194 176.300 0.036 0.000 1.134 8 D CA -0.128 53.922 54.000 0.084 0.000 0.930 8 D CB 0.681 41.542 40.800 0.101 0.000 1.175 8 D HN 0.610 nan 8.370 nan 0.000 0.437 9 N N 1.519 120.225 118.700 0.010 0.000 2.131 9 N HA -0.174 4.566 4.740 -0.000 0.000 0.276 9 N C -0.458 175.155 175.510 0.171 0.000 1.295 9 N CA 0.195 53.247 53.050 0.004 0.000 0.818 9 N CB 0.180 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 2.708 122.727 119.950 0.117 0.000 2.678 10 F HA 0.080 4.607 4.527 -0.000 0.000 0.358 10 F C 0.913 176.814 175.800 0.168 0.000 1.256 10 F CA -1.002 57.041 58.000 0.071 0.000 1.278 10 F CB -1.516 37.502 39.000 0.029 0.000 1.681 10 F HN 0.388 nan 8.300 nan 0.000 0.661 11 N N 3.897 122.859 118.700 0.435 0.000 2.434 11 N HA 0.044 4.784 4.740 -0.000 0.000 0.268 11 N C -1.771 173.946 175.510 0.345 0.000 1.256 11 N CA -1.431 51.809 53.050 0.316 0.000 0.914 11 N CB 0.889 39.529 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 0.163 177.530 177.300 0.111 0.000 1.167 12 P CA 0.582 63.764 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 -1.580 117.193 118.700 0.123 0.000 2.459 13 N HA -0.128 4.612 4.740 -0.000 0.000 0.181 13 N C 1.250 176.828 175.510 0.115 0.000 1.046 13 N CA 0.856 53.963 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 -0.913 119.383 120.300 -0.007 0.000 2.569 14 Y HA 0.125 4.675 4.550 -0.000 0.000 0.278 14 Y C 1.366 177.154 175.900 -0.188 0.000 1.130 14 Y CA 0.382 58.402 58.100 -0.133 0.000 1.280 14 Y CB -0.227 38.092 38.460 -0.235 0.000 1.379 14 Y HN -0.153 nan 8.280 nan 0.000 0.508 15 Y N 0.183 120.584 120.300 0.169 0.000 2.509 15 Y HA -0.116 4.434 4.550 -0.000 0.000 0.293 15 Y C 2.098 177.993 175.900 -0.009 0.000 1.133 15 Y CA 1.135 59.282 58.100 0.079 0.000 1.283 15 Y CB -0.368 38.180 38.460 0.146 0.000 1.001 15 Y HN 0.200 nan 8.280 nan 0.000 0.555 16 N N 0.944 119.683 118.700 0.066 0.000 2.459 16 N HA -0.061 4.679 4.740 -0.000 0.000 0.181 16 N C -0.048 175.461 175.510 -0.002 0.000 1.046 16 N CA 0.305 53.357 53.050 0.004 0.000 0.904 16 N CB -0.271 38.207 38.487 -0.014 0.000 0.964 16 N HN 0.209 nan 8.380 nan 0.000 0.444 17 I N 0.922 121.469 120.570 -0.039 0.000 2.598 17 I HA -0.040 4.130 4.170 -0.000 0.000 0.284 17 I C 0.423 176.536 176.117 -0.007 0.000 1.140 17 I CA 0.160 61.428 61.300 -0.052 0.000 1.420 17 I CB 0.685 38.610 38.000 -0.125 0.000 1.387 17 I HN -0.105 nan 8.210 nan 0.000 0.553 18 S N 4.852 120.561 115.700 0.015 0.000 3.513 18 S HA 0.034 4.504 4.470 -0.000 0.000 0.209 18 S C 0.801 175.427 174.600 0.043 0.000 1.446 18 S CA -0.512 57.717 58.200 0.049 0.000 1.150 18 S CB -0.525 62.702 63.200 0.045 0.000 1.266 18 S HN 0.746 nan 8.310 nan 0.000 0.502 19 D N 0.129 120.555 120.400 0.043 0.000 2.417 19 D HA -0.019 4.621 4.640 -0.000 0.000 0.207 19 D C 0.365 176.703 176.300 0.063 0.000 1.075 19 D CA -0.433 53.583 54.000 0.027 0.000 0.851 19 D CB -0.110 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 0.191 4.718 4.527 -0.000 0.000 0.384 20 F C 0.344 176.140 175.800 -0.006 0.000 1.057 20 F CA -0.421 57.572 58.000 -0.012 0.000 1.169 20 F CB 0.878 39.878 39.000 -0.001 0.000 1.070 20 F HN -0.263 nan 8.300 nan 0.000 0.554 21 S N 8.497 123.828 115.700 -0.616 0.000 2.422 21 S HA 0.308 4.778 4.470 -0.000 0.000 0.283 21 S C 0.246 174.338 174.600 -0.848 0.000 1.163 21 S CA -1.012 56.868 58.200 -0.533 0.000 1.054 21 S CB -0.230 62.784 63.200 -0.310 0.000 0.967 21 S HN 0.602 nan 8.310 nan 0.000 0.499 22 M N 6.034 125.326 119.600 -0.514 0.000 2.245 22 M HA 0.193 4.673 4.480 -0.000 0.000 0.330 22 M C -1.369 174.820 176.300 -0.185 0.000 1.098 22 M CA -1.830 53.294 55.300 -0.293 0.000 1.172 22 M CB -0.365 32.204 32.600 -0.051 0.000 1.467 22 M HN 0.365 nan 8.290 nan 0.000 0.454 23 P HA -0.167 nan 4.420 nan 0.000 0.217 23 P C 0.987 178.261 177.300 -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 4.670 4.740 -0.000 0.000 0.181 24 N C 1.483 176.969 175.510 -0.040 0.000 1.016 24 N CA 2.081 55.114 53.050 -0.027 0.000 0.870 24 N CB -0.658 37.820 38.487 -0.014 0.000 0.979 24 N HN 0.267 nan 8.380 nan 0.000 0.431 25 G N 0.161 108.924 108.800 -0.061 0.000 2.901 25 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.194 25 G HA3 -0.196 3.764 3.960 -0.000 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 1.350 121.718 120.400 -0.054 0.000 2.518 26 K HA 0.240 4.560 4.320 -0.000 0.000 0.276 26 K C -0.299 176.270 176.600 -0.051 0.000 0.974 26 K CA 0.303 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 -0.009 nan 8.250 nan 0.000 0.497 27 K N 3.907 124.293 120.400 -0.024 0.000 2.263 27 K HA 0.233 4.553 4.320 -0.000 0.000 0.272 27 K C -0.421 176.205 176.600 0.044 0.000 1.033 27 K CA -0.418 55.863 56.287 -0.010 0.000 0.884 27 K CB 1.488 33.981 32.500 -0.012 0.000 1.107 27 K HN 0.571 nan 8.250 nan 0.000 0.460 28 E N 1.643 121.911 120.200 0.113 0.000 2.393 28 E HA 0.319 4.669 4.350 -0.000 0.000 0.265 28 E C -0.421 176.299 176.600 0.200 0.000 0.941 28 E CA -0.898 55.597 56.400 0.159 0.000 0.801 28 E CB 2.001 31.815 29.700 0.189 0.000 1.313 28 E HN 0.256 nan 8.360 nan 0.000 0.435 29 K N 0.969 121.465 120.400 0.160 0.000 2.397 29 K HA 0.065 4.385 4.320 -0.000 0.000 0.265 29 K C 0.194 176.873 176.600 0.130 0.000 0.982 29 K CA 0.297 56.680 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 0.741 121.318 120.500 0.127 0.000 2.401 30 R HA 0.062 4.402 4.340 -0.000 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 0.623 30.955 30.300 0.054 0.000 0.973 30 R HN 0.696 nan 8.270 nan 0.000 0.438 31 G N 2.873 111.522 108.800 -0.252 0.000 2.539 31 G HA2 0.214 4.174 3.960 -0.000 0.000 0.258 31 G HA3 0.214 4.174 3.960 -0.000 0.000 0.258 31 G C 0.079 174.843 174.900 -0.226 0.000 1.202 31 G CA -0.770 44.099 45.100 -0.385 0.000 0.851 31 G HN 0.407 nan 8.290 nan 0.000 0.556 32 L N 2.275 123.209 121.223 -0.483 0.000 2.483 32 L HA 0.171 4.511 4.340 -0.000 0.000 0.276 32 L C -1.132 175.598 176.870 -0.234 0.000 1.213 32 L CA -1.225 53.260 54.840 -0.591 0.000 0.843 32 L CB 0.519 42.069 42.059 -0.849 0.000 1.107 32 L HN 0.419 nan 8.230 nan 0.000 0.487 33 P HA 0.223 nan 4.420 nan 0.000 0.279 33 P C -0.758 176.697 177.300 0.259 0.000 1.282 33 P CA -0.548 62.655 63.100 0.171 0.000 0.788 33 P CB 0.640 32.523 31.700 0.304 0.000 1.139 34 I N -3.244 117.467 120.570 0.235 0.000 2.581 34 I HA 0.434 4.604 4.170 -0.000 0.000 0.288 34 I C -2.479 173.737 176.117 0.166 0.000 1.047 34 I CA -2.877 58.548 61.300 0.208 0.000 1.374 34 I CB -0.890 37.169 38.000 0.099 0.000 1.423 34 I HN 0.068 nan 8.210 nan 0.000 0.549 35 P HA 0.088 nan 4.420 nan 0.000 0.267 35 P C -0.069 177.136 177.300 -0.158 0.000 1.205 35 P CA -0.331 62.511 63.100 -0.431 0.000 0.765 35 P CB 0.501 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 4.433 4.320 -0.000 0.000 0.202 36 K C 0.378 176.943 176.600 -0.059 0.000 1.047 36 K CA 0.758 57.020 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 1.248 124.008 122.820 -0.101 0.000 2.540 37 A HA 0.501 4.821 4.320 -0.000 0.000 0.297 37 A C -1.658 175.856 177.584 -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 1.252 121.696 120.500 -0.092 0.000 2.207 38 R HA 0.638 4.978 4.340 -0.000 0.000 0.334 38 R C -0.195 176.063 176.300 -0.071 0.000 1.013 38 R CA 0.254 56.299 56.100 -0.092 0.000 0.858 38 R CB -0.091 30.164 30.300 -0.074 0.000 1.094 38 R HN 1.402 nan 8.270 nan 0.000 0.457 39 C N 3.120 122.376 119.300 -0.073 0.000 3.119 39 C HA 0.733 5.193 4.460 -0.000 0.000 0.359 39 C C -1.374 173.579 174.990 -0.062 0.000 1.486 39 C CA -0.847 58.136 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 1.343 121.112 119.800 -0.052 0.000 2.310 40 Q HA 0.508 4.848 4.340 -0.000 0.000 0.270 40 Q C -0.851 175.122 176.000 -0.045 0.000 1.025 40 Q CA -0.425 55.342 55.803 -0.060 0.000 0.772 40 Q CB 1.346 30.055 28.738 -0.048 0.000 1.253 40 Q HN 0.918 nan 8.270 nan 0.000 0.450 41 V N 5.184 125.051 119.914 -0.078 0.000 2.479 41 V HA 0.326 4.446 4.120 -0.000 0.000 0.281 41 V C -0.569 175.568 176.094 0.073 0.000 1.031 41 V CA -0.102 62.165 62.300 -0.055 0.000 1.038 41 V CB -0.196 31.538 31.823 -0.149 0.000 0.981 41 V HN 0.694 nan 8.190 nan 0.000 0.478 42 I N 3.404 124.074 120.570 0.168 0.000 2.686 42 I HA 0.546 4.716 4.170 -0.000 0.000 0.295 42 I C -0.008 176.179 176.117 0.118 0.000 1.114 42 I CA -0.806 60.614 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 3.373 122.024 118.700 -0.081 0.000 2.699 43 N HA -0.216 4.524 4.740 -0.000 0.000 0.257 43 N C -1.665 173.787 175.510 -0.097 0.000 1.077 43 N CA 0.671 53.617 53.050 -0.174 0.000 0.702 43 N CB -0.406 38.037 38.487 -0.073 0.000 0.886 43 N HN 0.806 nan 8.380 nan 0.000 0.549 44 Y N -0.399 119.852 120.300 -0.083 0.000 2.446 44 Y HA 0.720 5.270 4.550 -0.000 0.000 0.338 44 Y C 0.141 175.981 175.900 -0.100 0.000 1.055 44 Y CA -1.264 56.785 58.100 -0.086 0.000 1.101 44 Y CB 1.204 39.613 38.460 -0.086 0.000 1.221 44 Y HN 0.159 nan 8.280 nan 0.000 0.460 45 E N 3.992 124.228 120.200 0.061 0.000 2.518 45 E HA 0.388 4.738 4.350 -0.000 0.000 0.240 45 E C -2.120 174.408 176.600 -0.120 0.000 0.996 45 E CA -0.408 55.942 56.400 -0.084 0.000 0.768 45 E CB 0.589 30.256 29.700 -0.054 0.000 1.329 45 E HN 0.885 nan 8.360 nan 0.000 0.408 46 L N 4.259 125.408 121.223 -0.124 0.000 2.294 46 L HA 0.514 4.854 4.340 -0.000 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 0.728 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 1.737 123.213 121.300 0.294 0.000 2.183 47 W HA 0.252 4.912 4.660 0.000 0.000 0.348 47 W C 1.392 178.080 176.519 0.282 0.000 1.257 47 W CA -0.246 57.257 57.345 0.264 0.000 1.324 47 W CB 0.940 30.551 29.460 0.253 0.000 1.144 47 W HN 0.534 nan 8.180 nan 0.000 0.622 48 E N -0.581 119.871 120.200 0.421 0.000 2.140 48 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 48 E C 1.714 178.443 176.600 0.214 0.000 0.973 48 E CA 1.675 58.210 56.400 0.226 0.000 0.829 48 E CB 0.300 30.069 29.700 0.114 0.000 0.781 48 E HN 0.581 nan 8.360 nan 0.000 0.466 49 T N -4.626 110.101 114.554 0.288 0.000 2.954 49 T HA 0.269 4.619 4.350 -0.000 0.000 0.252 49 T C 1.186 176.166 174.700 0.466 0.000 0.983 49 T CA 0.374 62.658 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 1.236 110.254 108.800 0.364 0.000 2.289 50 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.280 50 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.280 50 G C 0.103 174.941 174.900 -0.103 0.000 1.089 50 G CA 0.351 45.553 45.100 0.170 0.000 0.939 50 G HN 0.585 nan 8.290 nan 0.000 0.499 51 Y N -0.549 119.640 120.300 -0.184 0.000 2.200 51 Y HA 0.245 4.795 4.550 -0.000 0.000 0.290 51 Y C 2.359 178.020 175.900 -0.397 0.000 1.137 51 Y CA 2.554 60.499 58.100 -0.259 0.000 1.163 51 Y CB 0.020 38.389 38.460 -0.152 0.000 0.988 51 Y HN 0.396 nan 8.280 nan 0.000 0.518 52 L N -2.520 118.437 121.223 -0.443 0.000 2.641 52 L HA 0.274 4.614 4.340 -0.000 0.000 0.207 52 L C -0.853 175.540 176.870 -0.796 0.000 1.049 52 L CA 0.179 54.610 54.840 -0.682 0.000 0.866 52 L CB 0.021 41.663 42.059 -0.696 0.000 1.264 52 L HN -0.054 nan 8.230 nan 0.000 0.483 53 Y N -0.427 119.469 120.300 -0.674 0.000 2.528 53 Y HA 0.530 5.080 4.550 0.000 0.000 0.335 53 Y C 0.380 176.039 175.900 -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 -0.050 nan 8.280 nan 0.000 0.478 54 T N -1.429 113.164 114.554 0.065 0.000 2.837 54 T HA 0.468 4.818 4.350 -0.000 0.000 0.285 54 T C -0.002 174.867 174.700 0.281 0.000 0.984 54 T CA -1.000 61.186 62.100 0.143 0.000 1.049 54 T CB 1.006 69.925 68.868 0.086 0.000 0.947 54 T HN 0.536 nan 8.240 nan 0.000 0.472 55 S N 2.276 118.155 115.700 0.299 0.000 2.579 55 S HA 0.513 4.983 4.470 -0.000 0.000 0.275 55 S C 0.362 174.975 174.600 0.021 0.000 1.345 55 S CA -0.779 57.523 58.200 0.170 0.000 1.031 55 S CB 0.375 63.465 63.200 -0.182 0.000 0.892 55 S HN 1.087 nan 8.310 nan 0.000 0.529 56 S N 0.122 115.826 115.700 0.006 0.000 2.614 56 S HA 0.800 5.270 4.470 -0.000 0.000 0.275 56 S C -0.932 173.666 174.600 -0.003 0.000 1.161 56 S CA -0.845 57.355 58.200 -0.001 0.000 0.969 56 S CB 1.542 64.763 63.200 0.035 0.000 1.059 56 S HN 1.054 nan 8.310 nan 0.000 0.482 57 A N 2.242 125.056 122.820 -0.009 0.000 2.547 57 A HA 0.788 5.108 4.320 -0.000 0.000 0.297 57 A C -0.290 177.305 177.584 0.018 0.000 1.056 57 A CA -0.813 51.240 52.037 0.027 0.000 0.688 57 A CB 1.306 20.327 19.000 0.036 0.000 1.282 57 A HN 0.806 nan 8.150 nan 0.000 0.400 58 T N 2.203 116.775 114.554 0.029 0.000 2.856 58 T HA 0.578 4.928 4.350 -0.000 0.000 0.292 58 T C -0.185 174.527 174.700 0.019 0.000 0.980 58 T CA 0.160 62.270 62.100 0.017 0.000 1.091 58 T CB 0.232 69.106 68.868 0.010 0.000 0.936 58 T HN 0.437 nan 8.240 nan 0.000 0.503 59 L N 2.078 123.305 121.223 0.006 0.000 2.354 59 L HA 0.396 4.736 4.340 -0.000 0.000 0.269 59 L C 1.909 178.775 176.870 -0.007 0.000 1.005 59 L CA -0.906 53.932 54.840 -0.002 0.000 0.819 59 L CB 1.910 43.964 42.059 -0.009 0.000 1.311 59 L HN 0.836 nan 8.230 nan 0.000 0.423 60 T N -1.340 113.206 114.554 -0.012 0.000 2.746 60 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 60 T C 0.820 175.510 174.700 -0.016 0.000 1.039 60 T CA 0.729 62.820 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 4.559 4.120 -0.000 0.000 0.301 61 V C 0.572 176.656 176.094 -0.015 0.000 1.066 61 V CA -0.452 61.836 62.300 -0.021 0.000 1.052 61 V CB 1.320 33.126 31.823 -0.029 0.000 1.021 61 V HN 0.730 nan 8.190 nan 0.000 0.480 62 S N 6.149 121.842 115.700 -0.013 0.000 3.919 62 S HA 0.260 4.730 4.470 -0.000 0.000 0.245 62 S C -0.217 174.378 174.600 -0.008 0.000 1.344 62 S CA -0.279 57.916 58.200 -0.009 0.000 0.896 62 S CB -0.320 62.876 63.200 -0.007 0.000 1.557 62 S HN 1.242 nan 8.310 nan 0.000 0.468 63 V N 0.881 120.791 119.914 -0.008 0.000 2.963 63 V HA 0.515 4.635 4.120 -0.000 0.000 0.306 63 V C -0.003 176.090 176.094 -0.001 0.000 1.077 63 V CA -0.701 61.595 62.300 -0.006 0.000 1.124 63 V CB 0.378 32.199 31.823 -0.004 0.000 0.987 63 V HN 0.895 nan 8.190 nan 0.000 0.487 64 E N 2.167 122.367 120.200 0.000 0.000 2.320 64 E HA 0.660 5.010 4.350 -0.000 0.000 0.264 64 E C -1.092 175.510 176.600 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 31.717 29.700 0.002 0.000 1.262 64 E HN 0.542 nan 8.360 nan 0.000 0.428 65 V N 1.741 121.657 119.914 0.004 0.000 2.557 65 V HA 0.254 4.374 4.120 -0.000 0.000 0.301 65 V C 1.316 177.412 176.094 0.003 0.000 1.026 65 V CA 1.778 64.081 62.300 0.005 0.000 1.137 65 V CB -0.174 31.651 31.823 0.004 0.000 0.917 65 V HN 1.075 nan 8.190 nan 0.000 0.484 66 G N 3.835 112.636 108.800 0.001 0.000 2.339 66 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.209 66 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.209 66 G C -0.075 174.815 174.900 -0.018 0.000 1.015 66 G CA -0.109 44.987 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 0.390 5.030 4.640 -0.000 0.000 0.236 67 D C 0.888 177.167 176.300 -0.034 0.000 1.149 67 D CA 0.282 54.268 54.000 -0.023 0.000 0.878 67 D CB 0.691 41.489 40.800 -0.003 0.000 1.198 67 D HN 0.262 nan 8.370 nan 0.000 0.446 68 I N 1.744 122.254 120.570 -0.100 0.000 2.331 68 I HA 0.174 4.344 4.170 -0.000 0.000 0.292 68 I C 0.069 176.236 176.117 0.083 0.000 0.998 68 I CA -0.741 60.503 61.300 -0.094 0.000 1.267 68 I CB 0.978 38.633 38.000 -0.575 0.000 1.386 68 I HN -0.025 nan 8.210 nan 0.000 0.476 69 V N 6.654 126.661 119.914 0.156 0.000 2.347 69 V HA 0.297 4.417 4.120 -0.000 0.000 0.280 69 V C 0.227 176.460 176.094 0.233 0.000 1.021 69 V CA -0.666 61.743 62.300 0.182 0.000 0.847 69 V CB 1.488 33.407 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 0.494 4.834 4.340 -0.000 0.000 0.249 70 Q C -1.062 175.013 176.000 0.125 0.000 1.025 70 Q CA -0.590 55.336 55.803 0.204 0.000 0.835 70 Q CB 1.036 29.971 28.738 0.328 0.000 1.207 70 Q HN 0.727 nan 8.270 nan 0.000 0.490 71 I N 5.003 125.647 120.570 0.122 0.000 2.352 71 I HA 0.154 4.324 4.170 -0.000 0.000 0.290 71 I C -0.344 175.769 176.117 -0.006 0.000 1.036 71 I CA -0.080 61.228 61.300 0.013 0.000 1.336 71 I CB 0.751 38.768 38.000 0.027 0.000 1.407 71 I HN 0.471 nan 8.210 nan 0.000 0.497 72 L N 6.764 127.904 121.223 -0.139 0.000 2.325 72 L HA 0.555 4.895 4.340 -0.000 0.000 0.279 72 L C -0.858 175.846 176.870 -0.276 0.000 1.054 72 L CA -0.415 54.381 54.840 -0.074 0.000 0.804 72 L CB 0.717 42.752 42.059 -0.040 0.000 1.200 72 L HN 0.366 nan 8.230 nan 0.000 0.436 73 F N 1.789 121.729 119.950 -0.017 0.000 2.529 73 F HA 0.384 4.911 4.527 -0.000 0.000 0.320 73 F C -1.695 174.097 175.800 -0.012 0.000 1.118 73 F CA -1.607 56.381 58.000 -0.020 0.000 0.915 73 F CB 1.735 40.724 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 -1.008 176.339 177.300 0.078 0.000 1.686 74 P CA 0.339 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 4.887 4.350 -0.000 0.000 0.273 75 E C -0.971 175.637 176.600 0.013 0.000 0.935 75 E CA -1.338 55.086 56.400 0.039 0.000 0.784 75 E CB 2.256 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 -1.034 118.868 119.914 -0.020 0.000 2.555 76 V HA 0.658 4.778 4.120 -0.000 0.000 0.302 76 V C -0.471 175.577 176.094 -0.076 0.000 1.038 76 V CA -0.920 61.360 62.300 -0.034 0.000 0.887 76 V CB 1.485 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 5.904 125.766 119.914 -0.086 0.000 2.370 77 V HA 0.513 4.633 4.120 -0.000 0.000 0.283 77 V C -2.258 173.778 176.094 -0.097 0.000 1.023 77 V CA -1.409 60.821 62.300 -0.117 0.000 0.857 77 V CB 1.919 33.661 31.823 -0.134 0.000 0.985 77 V HN 0.932 nan 8.190 nan 0.000 0.443 78 P HA 0.454 nan 4.420 nan 0.000 0.297 78 P C -0.861 176.408 177.300 -0.051 0.000 1.342 78 P CA -0.445 62.617 63.100 -0.063 0.000 0.801 78 P CB 1.115 32.789 31.700 -0.043 0.000 0.920 79 I N -0.681 119.846 120.570 -0.072 0.000 2.392 79 I HA 0.506 4.676 4.170 -0.000 0.000 0.295 79 I C 0.094 176.221 176.117 0.017 0.000 0.985 79 I CA -0.771 60.502 61.300 -0.044 0.000 1.221 79 I CB 1.409 39.318 38.000 -0.153 0.000 1.366 79 I HN 0.169 nan 8.210 nan 0.000 0.467 80 E N 4.731 125.003 120.200 0.119 0.000 1.963 80 E HA 0.095 4.445 4.350 -0.000 0.000 0.274 80 E C 0.587 177.381 176.600 0.323 0.000 1.061 80 E CA -0.090 56.425 56.400 0.192 0.000 0.847 80 E CB 0.674 30.537 29.700 0.271 0.000 1.083 80 E HN 0.863 nan 8.360 nan 0.000 0.402 81 E N 2.781 123.097 120.200 0.193 0.000 2.230 81 E HA 0.067 4.417 4.350 -0.000 0.000 0.192 81 E C 0.275 176.951 176.600 0.126 0.000 0.987 81 E CA 0.159 56.714 56.400 0.260 0.000 0.841 81 E CB 0.418 30.244 29.700 0.209 0.000 0.783 81 E HN 0.233 nan 8.360 nan 0.000 0.481 82 A N 0.901 123.604 122.820 -0.196 0.000 2.527 82 A HA 0.338 4.658 4.320 -0.000 0.000 0.293 82 A C 0.462 177.554 177.584 -0.820 0.000 1.117 82 A CA -0.739 50.924 52.037 -0.624 0.000 0.723 82 A CB 1.368 20.167 19.000 -0.335 0.000 1.313 82 A HN 0.136 nan 8.150 nan 0.000 0.411 83 L N 0.744 121.306 121.223 -1.103 0.000 2.034 83 L HA -0.201 4.139 4.340 -0.000 0.000 0.217 83 L C 1.599 178.249 176.870 -0.365 0.000 1.077 83 L CA 3.331 57.650 54.840 -0.868 0.000 0.769 83 L CB -0.878 40.840 42.059 -0.569 0.000 0.890 83 L HN 0.950 nan 8.230 nan 0.000 0.435 84 G N -1.447 107.192 108.800 -0.269 0.000 2.743 84 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.206 84 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.206 84 G C 0.783 175.618 174.900 -0.107 0.000 1.115 84 G CA -0.323 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 1.444 121.763 120.400 -0.135 0.000 2.349 85 K HA 0.241 4.561 4.320 -0.000 0.000 0.289 85 K C -0.752 175.818 176.600 -0.050 0.000 1.064 85 K CA 0.081 56.316 56.287 -0.087 0.000 0.947 85 K CB 0.403 32.847 32.500 -0.094 0.000 1.007 85 K HN 0.003 nan 8.250 nan 0.000 0.478 86 K N 4.139 124.522 120.400 -0.028 0.000 2.323 86 K HA 0.165 4.485 4.320 -0.000 0.000 0.259 86 K C -0.846 175.742 176.600 -0.021 0.000 0.947 86 K CA -0.658 55.622 56.287 -0.012 0.000 0.819 86 K CB 1.374 33.871 32.500 -0.004 0.000 1.109 86 K HN 0.511 nan 8.250 nan 0.000 0.429 87 K N 2.259 122.640 120.400 -0.032 0.000 2.207 87 K HA 0.288 4.608 4.320 -0.000 0.000 0.255 87 K C -0.635 175.935 176.600 -0.051 0.000 0.941 87 K CA -0.968 55.296 56.287 -0.039 0.000 0.825 87 K CB 1.425 33.906 32.500 -0.032 0.000 1.119 87 K HN 0.067 nan 8.250 nan 0.000 0.430 88 K N 4.394 124.777 120.400 -0.028 0.000 2.307 88 K HA 0.088 4.408 4.320 -0.000 0.000 0.285 88 K C -1.013 175.575 176.600 -0.021 0.000 1.073 88 K CA -0.266 56.008 56.287 -0.021 0.000 0.996 88 K CB -0.188 32.311 32.500 -0.001 0.000 0.994 88 K HN 0.652 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 0.467 4.806 4.340 -0.000 0.000 0.278 89 L C -0.987 175.870 176.870 -0.022 0.000 1.005 89 L CA -0.463 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 3.769 122.479 118.700 0.016 0.000 2.514 90 N HA 0.153 4.893 4.740 -0.000 0.000 0.277 90 N C -0.284 175.244 175.510 0.030 0.000 1.126 90 N CA -0.495 52.573 53.050 0.030 0.000 0.978 90 N CB 1.832 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 2.520 123.760 121.223 0.029 0.000 2.477 91 L HA 0.108 4.448 4.340 -0.000 0.000 0.272 91 L C -0.326 176.625 176.870 0.134 0.000 1.157 91 L CA 0.775 55.624 54.840 0.015 0.000 0.889 91 L CB -0.200 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 4.827 125.283 120.400 0.093 0.000 2.732 92 D HA 0.508 5.148 4.640 -0.000 0.000 0.229 92 D C -0.931 175.431 176.300 0.103 0.000 1.152 92 D CA -0.151 53.937 54.000 0.147 0.000 0.854 92 D CB 1.893 42.745 40.800 0.087 0.000 1.590 92 D HN 0.473 nan 8.370 nan 0.000 0.468 93 M N 2.091 121.778 119.600 0.146 0.000 1.999 93 M HA 0.310 4.790 4.480 -0.000 0.000 0.299 93 M C -1.206 174.998 176.300 -0.160 0.000 0.900 93 M CA -0.782 54.516 55.300 -0.003 0.000 0.904 93 M CB 1.786 34.533 32.600 0.246 0.000 1.477 93 M HN -0.019 nan 8.290 nan 0.000 0.403 94 V N 4.029 123.780 119.914 -0.272 0.000 2.370 94 V HA 0.483 4.603 4.120 -0.000 0.000 0.279 94 V C -0.905 175.055 176.094 -0.224 0.000 1.029 94 V CA -0.336 61.878 62.300 -0.144 0.000 0.870 94 V CB 0.719 32.493 31.823 -0.082 0.000 0.984 94 V HN 0.602 nan 8.190 nan 0.000 0.451 95 Y N 3.747 124.183 120.300 0.227 0.000 2.605 95 Y HA 0.711 5.261 4.550 -0.000 0.000 0.343 95 Y C -0.325 175.695 175.900 0.201 0.000 1.036 95 Y CA -1.103 57.137 58.100 0.233 0.000 1.065 95 Y CB 2.010 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 1.432 122.849 121.223 0.324 0.000 2.317 96 L HA 0.733 5.073 4.340 -0.000 0.000 0.281 96 L C -1.210 175.733 176.870 0.122 0.000 1.024 96 L CA -0.657 54.274 54.840 0.152 0.000 0.810 96 L CB 1.298 43.378 42.059 0.035 0.000 1.240 96 L HN 0.456 nan 8.230 nan 0.000 0.427 97 V N 4.718 124.675 119.914 0.071 0.000 2.439 97 V HA 0.144 4.264 4.120 -0.000 0.000 0.271 97 V C 1.269 177.382 176.094 0.031 0.000 1.040 97 V CA 0.641 62.969 62.300 0.047 0.000 1.002 97 V CB 0.499 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 0.512 115.085 114.554 0.031 0.000 3.033 98 T HA 0.146 4.496 4.350 -0.000 0.000 0.248 98 T C 0.302 175.010 174.700 0.013 0.000 1.040 98 T CA 0.446 62.558 62.100 0.021 0.000 1.133 98 T CB 0.283 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 -0.447 119.961 120.400 0.013 0.000 2.836 99 D HA 0.465 5.105 4.640 -0.000 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 2.197 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 3.519 123.436 119.914 0.006 0.000 2.495 100 V HA 0.452 4.572 4.120 -0.000 0.000 0.298 100 V C 0.035 176.132 176.094 0.004 0.000 1.031 100 V CA -0.756 61.547 62.300 0.004 0.000 0.871 100 V CB 1.571 33.396 31.823 0.003 0.000 0.988 100 V HN 0.671 nan 8.190 nan 0.000 0.432 101 D N 3.140 123.542 120.400 0.004 0.000 2.511 101 D HA 0.192 4.832 4.640 -0.000 0.000 0.276 101 D C 0.843 177.144 176.300 0.002 0.000 1.220 101 D CA -0.517 53.485 54.000 0.003 0.000 1.077 101 D CB 0.809 41.612 40.800 0.004 0.000 1.126 101 D HN 0.399 nan 8.370 nan 0.000 0.583 102 E N -0.543 119.658 120.200 0.002 0.000 2.077 102 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 102 E C 1.654 178.254 176.600 0.000 0.000 0.989 102 E CA 1.790 58.190 56.400 0.001 0.000 0.800 102 E CB -0.423 29.277 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 4.542 4.470 -0.000 0.000 0.223 103 S C 0.466 175.066 174.600 0.000 0.000 0.951 103 S CA 0.262 58.462 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 1.264 119.964 118.700 0.000 0.000 2.708 104 N HA -0.219 4.521 4.740 -0.000 0.000 0.251 104 N C -0.300 175.211 175.510 0.001 0.000 1.123 104 N CA 0.964 54.014 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 0.476 120.877 120.400 0.003 0.000 2.310 105 K HA 0.472 4.792 4.320 -0.000 0.000 0.290 105 K C -0.438 176.164 176.600 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 3.736 126.556 122.820 0.001 0.000 2.301 106 A HA 0.270 4.590 4.320 -0.000 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 0.646 19.646 19.000 -0.001 0.000 1.112 106 A HN 0.713 nan 8.150 nan 0.000 0.508 107 T N 4.004 118.560 114.554 0.004 0.000 2.723 107 T HA 0.429 4.779 4.350 -0.000 0.000 0.297 107 T C -0.101 174.604 174.700 0.008 0.000 0.925 107 T CA 0.208 62.313 62.100 0.009 0.000 1.030 107 T CB -0.324 68.556 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 4.860 4.340 -0.000 0.000 0.285 108 L C 0.394 177.316 176.870 0.086 0.000 1.035 108 L CA -0.716 54.105 54.840 -0.033 0.000 0.806 108 L CB 1.305 43.166 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 4.640 4.320 -0.000 0.000 0.262 109 K C -0.554 176.326 176.600 0.466 0.000 0.961 109 K CA -0.815 55.645 56.287 0.288 0.000 0.833 109 K CB 1.009 33.613 32.500 0.172 0.000 1.102 109 K HN 0.462 nan 8.250 nan 0.000 0.436 110 N N 3.469 122.508 118.700 0.565 0.000 2.365 110 N HA -0.099 4.641 4.740 -0.000 0.000 0.265 110 N C 0.390 176.148 175.510 0.412 0.000 1.288 110 N CA 0.358 53.714 53.050 0.510 0.000 0.869 110 N CB 0.122 38.948 38.487 0.566 0.000 1.071 110 N HN 0.537 nan 8.380 nan 0.000 0.480 111 Y N 2.554 122.968 120.300 0.189 0.000 2.096 111 Y HA -0.397 4.153 4.550 -0.000 0.000 0.278 111 Y C 1.859 177.844 175.900 0.142 0.000 1.192 111 Y CA 1.756 59.943 58.100 0.145 0.000 1.143 111 Y CB -0.263 38.258 38.460 0.100 0.000 0.963 111 Y HN 0.715 nan 8.280 nan 0.000 0.505 112 F N -0.878 119.161 119.950 0.148 0.000 2.075 112 F HA -0.259 4.268 4.527 -0.000 0.000 0.297 112 F C 1.666 177.389 175.800 -0.128 0.000 1.113 112 F CA 2.050 60.012 58.000 -0.063 0.000 1.218 112 F CB -0.886 37.943 39.000 -0.284 0.000 0.984 112 F HN 0.069 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 0.045 4.705 4.660 -0.000 0.000 0.268 113 W C 2.394 178.868 176.519 -0.075 0.000 1.242 113 W CA 1.012 58.380 57.345 0.039 0.000 1.248 113 W CB -0.824 28.765 29.460 0.215 0.000 1.118 113 W HN 0.106 nan 8.180 nan 0.000 0.587 114 A N -0.503 122.368 122.820 0.084 0.000 2.169 114 A HA 0.030 4.350 4.320 -0.000 0.000 0.212 114 A C 1.825 179.293 177.584 -0.193 0.000 1.153 114 A CA 0.883 52.893 52.037 -0.046 0.000 0.756 114 A CB -0.443 18.521 19.000 -0.060 0.000 0.813 114 A HN 0.367 nan 8.150 nan 0.000 0.471 115 M N -0.180 119.255 119.600 -0.276 0.000 2.429 115 M HA 0.157 4.637 4.480 -0.000 0.000 0.265 115 M C 1.499 177.640 176.300 -0.265 0.000 1.120 115 M CA 1.155 56.276 55.300 -0.299 0.000 1.173 115 M CB -0.040 32.393 32.600 -0.279 0.000 1.343 115 M HN 0.455 nan 8.290 nan 0.000 0.464 116 I N -1.096 119.257 120.570 -0.362 0.000 3.686 116 I HA 0.182 4.352 4.170 -0.000 0.000 0.308 116 I C -0.228 175.821 176.117 -0.113 0.000 1.254 116 I CA -0.101 61.028 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 1.412 121.558 120.200 -0.090 0.000 2.384 117 E HA 0.105 4.455 4.350 -0.000 0.000 0.266 117 E C 0.727 177.306 176.600 -0.035 0.000 1.012 117 E CA 0.408 56.785 56.400 -0.039 0.000 0.901 117 E CB 0.686 30.357 29.700 -0.047 0.000 0.967 117 E HN 0.494 nan 8.360 nan 0.000 0.435 118 S N 0.253 115.946 115.700 -0.012 0.000 2.981 118 S HA -0.241 4.229 4.470 -0.000 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 3.418 124.642 121.223 0.001 0.000 2.360 119 L HA 0.417 4.757 4.340 -0.000 0.000 0.276 119 L C -0.146 176.762 176.870 0.063 0.000 1.121 119 L CA 0.485 55.333 54.840 0.012 0.000 0.845 119 L CB 0.534 42.569 42.059 -0.039 0.000 1.143 119 L HN 0.043 nan 8.230 nan 0.000 0.452 120 D N 3.837 124.289 120.400 0.085 0.000 2.185 120 D HA 0.379 5.019 4.640 -0.000 0.000 0.247 120 D C -1.130 175.247 176.300 0.128 0.000 1.027 120 D CA -0.173 53.879 54.000 0.088 0.000 0.861 120 D CB 2.699 43.531 40.800 0.054 0.000 1.202 120 D HN 0.342 nan 8.370 nan 0.000 0.453 121 V N 3.323 123.279 119.914 0.071 0.000 2.483 121 V HA 0.374 4.494 4.120 -0.000 0.000 0.297 121 V C -2.499 173.547 176.094 -0.079 0.000 1.027 121 V CA -1.950 60.334 62.300 -0.027 0.000 0.855 121 V CB 2.264 34.069 31.823 -0.029 0.000 0.995 121 V HN 0.379 nan 8.190 nan 0.000 0.424 122 P HA 0.209 nan 4.420 nan 0.000 0.274 122 P C 0.354 177.592 177.300 -0.104 0.000 1.256 122 P CA -0.113 62.932 63.100 -0.091 0.000 0.795 122 P CB 0.913 32.561 31.700 -0.087 0.000 1.038 123 N N 0.654 119.311 118.700 -0.071 0.000 2.223 123 N HA -0.178 4.562 4.740 -0.000 0.000 0.185 123 N C 1.812 177.277 175.510 -0.076 0.000 1.016 123 N CA 1.689 54.701 53.050 -0.064 0.000 0.863 123 N CB -0.686 37.776 38.487 -0.042 0.000 0.983 123 N HN 0.421 nan 8.380 nan 0.000 0.429 124 A N 0.458 123.228 122.820 -0.083 0.000 1.917 124 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 124 A C 2.193 179.713 177.584 -0.107 0.000 1.182 124 A CA 1.382 53.369 52.037 -0.083 0.000 0.633 124 A CB -0.762 18.190 19.000 -0.080 0.000 0.819 124 A HN 0.430 nan 8.150 nan 0.000 0.448 125 I N -0.031 120.440 120.570 -0.164 0.000 2.286 125 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 125 I C 2.658 178.685 176.117 -0.150 0.000 1.104 125 I CA 1.649 62.824 61.300 -0.207 0.000 1.397 125 I CB -0.508 37.252 38.000 -0.400 0.000 1.072 125 I HN 0.516 nan 8.210 nan 0.000 0.417 126 T N -1.771 112.706 114.554 -0.128 0.000 3.098 126 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 126 T C 1.648 176.312 174.700 -0.060 0.000 1.145 126 T CA 0.670 62.716 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 1.413 121.779 120.400 -0.057 0.000 2.211 127 K HA -0.006 4.314 4.320 -0.000 0.000 0.203 127 K C 1.552 178.138 176.600 -0.024 0.000 1.050 127 K CA 1.287 57.552 56.287 -0.037 0.000 0.945 127 K CB -0.273 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 -0.720 113.818 114.554 -0.026 0.000 2.865 128 T HA 0.093 4.443 4.350 -0.000 0.000 0.302 128 T C 0.816 175.523 174.700 0.012 0.000 1.078 128 T CA -0.728 61.371 62.100 -0.002 0.000 0.942 128 T CB 0.595 69.463 68.868 -0.001 0.000 1.387 128 T HN 0.166 nan 8.240 nan 0.000 0.557 129 T N -0.408 114.177 114.554 0.052 0.000 2.766 129 T HA 0.167 4.517 4.350 -0.000 0.000 0.295 129 T C 1.188 175.930 174.700 0.070 0.000 1.024 129 T CA -0.718 61.431 62.100 0.081 0.000 1.018 129 T CB 0.053 69.008 68.868 0.144 0.000 1.002 129 T HN 0.520 nan 8.240 nan 0.000 0.532 130 N N -0.202 118.545 118.700 0.077 0.000 2.364 130 N HA -0.078 4.662 4.740 -0.000 0.000 0.183 130 N C 1.288 176.798 175.510 -0.001 0.000 1.022 130 N CA 0.716 53.779 53.050 0.021 0.000 0.883 130 N CB -0.518 38.008 38.487 0.066 0.000 0.965 130 N HN 0.713 nan 8.380 nan 0.000 0.438 131 F N 2.051 122.024 119.950 0.038 0.000 2.171 131 F HA -0.049 4.478 4.527 -0.000 0.000 0.300 131 F C 2.222 178.041 175.800 0.032 0.000 1.090 131 F CA 1.117 59.225 58.000 0.181 0.000 1.293 131 F CB -0.371 38.812 39.000 0.305 0.000 1.013 131 F HN -0.008 nan 8.300 nan 0.000 0.486 132 A N 0.622 123.326 122.820 -0.193 0.000 1.930 132 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 132 A C 2.197 179.645 177.584 -0.227 0.000 1.175 132 A CA 1.917 53.780 52.037 -0.290 0.000 0.627 132 A CB -1.153 17.782 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 4.004 4.170 -0.000 0.000 0.245 133 I C 2.081 178.107 176.117 -0.152 0.000 1.104 133 I CA 0.636 61.862 61.300 -0.124 0.000 1.397 133 I CB -0.221 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 0.731 121.118 120.570 -0.304 0.000 2.226 134 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 134 I C 2.198 178.056 176.117 -0.432 0.000 1.100 134 I CA 1.759 62.806 61.300 -0.421 0.000 1.374 134 I CB -1.186 36.393 38.000 -0.702 0.000 1.057 134 I HN 0.286 nan 8.210 nan 0.000 0.413 135 D N -0.283 119.805 120.400 -0.521 0.000 2.219 135 D HA -0.243 4.397 4.640 -0.000 0.000 0.205 135 D C 2.128 178.271 176.300 -0.261 0.000 0.970 135 D CA 0.929 54.604 54.000 -0.542 0.000 0.851 135 D CB -0.016 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 0.065 120.200 120.300 -0.274 0.000 2.176 136 Y HA -0.013 4.537 4.550 -0.000 0.000 0.291 136 Y C 1.867 177.686 175.900 -0.135 0.000 1.122 136 Y CA 0.981 58.977 58.100 -0.173 0.000 1.128 136 Y CB -0.555 37.816 38.460 -0.148 0.000 1.005 136 Y HN -0.078 nan 8.280 nan 0.000 0.509 137 L N 0.489 121.608 121.223 -0.174 0.000 2.013 137 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 137 L C 0.456 177.213 176.870 -0.190 0.000 1.073 137 L CA 1.480 56.202 54.840 -0.198 0.000 0.753 137 L CB -0.655 41.386 42.059 -0.029 0.000 0.890 137 L HN 0.181 nan 8.230 nan 0.000 0.432 138 I N 0.116 120.612 120.570 -0.124 0.000 2.269 138 I HA 0.219 4.389 4.170 -0.000 0.000 0.293 138 I C -0.739 175.332 176.117 -0.077 0.000 1.106 138 I CA 0.201 61.479 61.300 -0.037 0.000 1.248 138 I CB 0.401 38.462 38.000 0.102 0.000 1.444 138 I HN 0.011 nan 8.210 nan 0.000 0.497 139 D N 7.587 127.931 120.400 -0.092 0.000 2.861 139 D HA 0.307 4.947 4.640 -0.000 0.000 0.216 139 D C -2.175 174.074 176.300 -0.084 0.000 1.323 139 D CA -1.353 52.594 54.000 -0.088 0.000 0.917 139 D CB 2.628 43.337 40.800 -0.153 0.000 1.582 139 D HN 0.053 nan 8.370 nan 0.000 0.576 140 P HA -0.018 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 0.438 63.488 63.100 -0.084 0.000 0.777 140 P CB 0.425 32.044 31.700 -0.134 0.000 0.814 141 N N 0.399 119.062 118.700 -0.062 0.000 2.396 141 N HA -0.053 4.687 4.740 -0.000 0.000 0.180 141 N C 1.487 176.962 175.510 -0.059 0.000 1.028 141 N CA 0.982 54.003 53.050 -0.049 0.000 0.893 141 N CB 0.095 38.558 38.487 -0.040 0.000 0.967 141 N HN 0.377 nan 8.380 nan 0.000 0.440 142 K N 0.088 120.433 120.400 -0.092 0.000 2.325 142 K HA 0.138 4.458 4.320 -0.000 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 0.237 32.624 32.500 -0.188 0.000 1.125 142 K HN 0.018 nan 8.250 nan 0.000 0.487 143 N N 2.512 121.142 118.700 -0.117 0.000 2.395 143 N HA -0.031 4.709 4.740 -0.000 0.000 0.246 143 N C 0.481 175.947 175.510 -0.074 0.000 1.246 143 N CA 0.259 53.243 53.050 -0.109 0.000 0.879 143 N CB 0.325 38.741 38.487 -0.118 0.000 1.098 143 N HN 0.166 nan 8.380 nan 0.000 0.444 144 N N 0.567 119.219 118.700 -0.079 0.000 2.289 144 N HA -0.073 4.667 4.740 -0.000 0.000 0.184 144 N C 0.148 175.631 175.510 -0.044 0.000 1.016 144 N CA 0.841 53.856 53.050 -0.058 0.000 0.872 144 N CB 0.289 38.732 38.487 -0.073 0.000 0.973 144 N HN 0.392 nan 8.380 nan 0.000 0.433 145 L N 0.456 121.637 121.223 -0.070 0.000 2.333 145 L HA 0.373 4.713 4.340 -0.000 0.000 0.269 145 L C -0.143 176.770 176.870 0.071 0.000 1.010 145 L CA -0.980 53.851 54.840 -0.015 0.000 0.818 145 L CB 1.922 43.823 42.059 -0.262 0.000 1.306 145 L HN -0.087 nan 8.230 nan 0.000 0.430 146 M N 1.656 121.357 119.600 0.168 0.000 2.239 146 M HA 0.217 4.697 4.480 -0.000 0.000 0.348 146 M C -0.655 175.612 176.300 -0.054 0.000 1.239 146 M CA 0.471 55.768 55.300 -0.005 0.000 1.114 146 M CB 0.488 33.044 32.600 -0.074 0.000 1.641 146 M HN 0.485 nan 8.290 nan 0.000 0.453 147 S N 4.458 120.008 115.700 -0.250 0.000 2.538 147 S HA 0.498 4.968 4.470 -0.000 0.000 0.288 147 S C -0.609 173.755 174.600 -0.393 0.000 1.108 147 S CA -0.597 57.502 58.200 -0.167 0.000 0.971 147 S CB 1.050 64.260 63.200 0.015 0.000 1.041 147 S HN 0.703 nan 8.310 nan 0.000 0.483 148 Y N 1.379 121.656 120.300 -0.039 0.000 2.607 148 Y HA 0.533 5.083 4.550 -0.000 0.000 0.276 148 Y C 1.435 177.394 175.900 0.098 0.000 1.117 148 Y CA 0.344 58.418 58.100 -0.044 0.000 1.273 148 Y CB 0.514 38.829 38.460 -0.242 0.000 1.282 148 Y HN 0.841 nan 8.280 nan 0.000 0.514 149 G N -0.923 108.099 108.800 0.368 0.000 2.646 149 G HA2 0.481 4.441 3.960 -0.000 0.000 0.291 149 G HA3 0.481 4.441 3.960 -0.000 0.000 0.291 149 G C -2.216 172.799 174.900 0.192 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 -1.070 119.223 120.300 -0.013 0.000 2.391 150 Y HA 0.800 5.350 4.550 -0.000 0.000 0.341 150 Y C -1.440 174.471 175.900 0.018 0.000 0.965 150 Y CA -2.239 55.931 58.100 0.117 0.000 1.067 150 Y CB 1.459 40.097 38.460 0.298 0.000 1.199 150 Y HN 0.330 nan 8.280 nan 0.000 0.450 151 F N 5.929 126.105 119.950 0.377 0.000 2.404 151 F HA 0.556 5.083 4.527 -0.000 0.000 0.354 151 F C -0.469 175.663 175.800 0.554 0.000 1.122 151 F CA -1.065 57.105 58.000 0.282 0.000 1.080 151 F CB 1.105 40.206 39.000 0.168 0.000 1.131 151 F HN 0.648 nan 8.300 nan 0.000 0.471 152 F N 3.223 123.470 119.950 0.496 0.000 2.574 152 F HA 0.437 4.964 4.527 -0.000 0.000 0.313 152 F C -0.942 175.027 175.800 0.282 0.000 1.130 152 F CA -1.252 56.989 58.000 0.400 0.000 0.936 152 F CB 1.305 40.446 39.000 0.234 0.000 1.219 152 F HN 0.392 nan 8.300 nan 0.000 0.445 153 N N 3.887 122.894 118.700 0.511 0.000 2.406 153 N HA 0.035 4.775 4.740 -0.000 0.000 0.265 153 N C 0.530 176.076 175.510 0.059 0.000 1.203 153 N CA 0.393 53.380 53.050 -0.106 0.000 0.945 153 N CB 1.559 39.798 38.487 -0.413 0.000 1.165 153 N HN 0.816 nan 8.380 nan 0.000 0.485 154 S N 2.216 117.945 115.700 0.048 0.000 2.370 154 S HA -0.202 4.268 4.470 -0.000 0.000 0.226 154 S C 2.006 176.644 174.600 0.063 0.000 1.033 154 S CA 1.791 60.163 58.200 0.286 0.000 1.011 154 S CB -0.200 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 2.775 118.326 115.700 -0.247 0.000 2.368 155 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 155 S C 1.997 176.447 174.600 -0.249 0.000 1.030 155 S CA 1.334 59.400 58.200 -0.224 0.000 0.999 155 S CB -0.991 62.013 63.200 -0.327 0.000 0.844 155 S HN 0.730 nan 8.310 nan 0.000 0.459 156 I N -2.502 117.824 120.570 -0.408 0.000 2.394 156 I HA 0.143 4.313 4.170 -0.000 0.000 0.251 156 I C 1.281 177.006 176.117 -0.654 0.000 1.136 156 I CA 1.183 62.139 61.300 -0.573 0.000 1.425 156 I CB -0.554 36.972 38.000 -0.791 0.000 1.079 156 I HN 0.134 nan 8.210 nan 0.000 0.425 157 F N 1.298 121.062 119.950 -0.311 0.000 2.639 157 F HA 0.538 5.065 4.527 -0.000 0.000 0.300 157 F C 2.243 177.992 175.800 -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 0.408 123.263 122.820 0.059 0.000 1.929 158 A HA 0.194 4.514 4.320 -0.000 0.000 0.216 158 A C 1.948 179.562 177.584 0.049 0.000 1.176 158 A CA 0.887 52.968 52.037 0.073 0.000 0.628 158 A CB -1.094 17.924 19.000 0.030 0.000 0.816 158 A HN 0.326 nan 8.150 nan 0.000 0.444 159 G N -0.166 108.638 108.800 0.007 0.000 2.630 159 G HA2 0.312 4.272 3.960 -0.000 0.000 0.236 159 G HA3 0.312 4.272 3.960 -0.000 0.000 0.236 159 G C 0.101 175.012 174.900 0.019 0.000 1.248 159 G CA -0.443 44.657 45.100 0.001 0.000 0.844 159 G HN 0.289 nan 8.290 nan 0.000 0.588 160 K N 0.619 121.026 120.400 0.012 0.000 2.401 160 K HA 0.327 4.647 4.320 -0.000 0.000 0.278 160 K C 0.727 177.329 176.600 0.003 0.000 1.018 160 K CA -0.135 56.160 56.287 0.012 0.000 0.981 160 K CB 0.714 33.218 32.500 0.007 0.000 0.933 160 K HN 0.546 nan 8.250 nan 0.000 0.477 161 A N 3.181 126.001 122.820 0.001 0.000 2.483 161 A HA 0.088 4.408 4.320 -0.000 0.000 0.238 161 A C 0.277 177.850 177.584 -0.017 0.000 1.070 161 A CA 0.085 52.114 52.037 -0.013 0.000 0.770 161 A CB -0.300 18.686 19.000 -0.024 0.000 1.008 161 A HN 0.797 nan 8.150 nan 0.000 0.497 162 T N 0.619 115.160 114.554 -0.021 0.000 2.940 162 T HA 0.362 4.712 4.350 -0.000 0.000 0.309 162 T C 0.399 175.088 174.700 -0.019 0.000 1.056 162 T CA 0.088 62.177 62.100 -0.018 0.000 1.137 162 T CB -0.345 68.513 68.868 -0.017 0.000 0.976 162 T HN 0.906 nan 8.240 nan 0.000 0.547 163 I N 0.558 121.119 120.570 -0.014 0.000 2.556 163 I HA 0.262 4.432 4.170 -0.000 0.000 0.284 163 I C 0.275 176.384 176.117 -0.014 0.000 1.114 163 I CA -0.599 60.692 61.300 -0.014 0.000 1.418 163 I CB 0.204 38.198 38.000 -0.011 0.000 1.394 163 I HN 0.505 nan 8.210 nan 0.000 0.552 164 N N 5.956 124.646 118.700 -0.016 0.000 2.529 164 N HA 0.216 4.956 4.740 -0.000 0.000 0.278 164 N C -0.540 174.965 175.510 -0.009 0.000 1.146 164 N CA -0.634 52.408 53.050 -0.014 0.000 0.980 164 N CB 1.207 39.682 38.487 -0.020 0.000 1.124 164 N HN 0.643 nan 8.380 nan 0.000 0.458 165 R N 1.259 121.757 120.500 -0.004 0.000 2.347 165 R HA 0.181 4.521 4.340 -0.000 0.000 0.304 165 R C 0.156 176.457 176.300 0.002 0.000 1.072 165 R CA -0.353 55.748 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 0.588 nan 8.270 nan 0.000 0.448 166 K N 2.032 122.434 120.400 0.003 0.000 3.495 166 K HA -0.320 4.000 4.320 -0.000 0.000 0.315 166 K C 0.270 176.869 176.600 -0.001 0.000 1.301 166 K CA 1.068 57.358 56.287 0.004 0.000 0.985 166 K CB -1.521 30.985 32.500 0.009 0.000 1.244 166 K HN 1.075 nan 8.250 nan 0.000 0.433 167 A N 0.064 122.880 122.820 -0.006 0.000 2.783 167 A HA -0.297 4.023 4.320 -0.000 0.000 0.292 167 A C 0.299 177.875 177.584 -0.013 0.000 1.495 167 A CA 2.012 54.042 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 -0.529 119.666 120.200 -0.009 0.000 2.602 168 E HA 0.460 4.810 4.350 -0.000 0.000 0.255 168 E C 0.249 176.842 176.600 -0.012 0.000 1.268 168 E CA -0.229 56.167 56.400 -0.007 0.000 1.007 168 E CB 0.427 30.127 29.700 0.000 0.000 1.208 168 E HN 0.341 nan 8.360 nan 0.000 0.584 169 T N 1.281 115.831 114.554 -0.007 0.000 2.728 169 T HA 0.268 4.618 4.350 -0.000 0.000 0.296 169 T C -0.517 174.185 174.700 0.004 0.000 0.940 169 T CA -0.309 61.787 62.100 -0.007 0.000 1.013 169 T CB 0.620 69.486 68.868 -0.004 0.000 0.912 169 T HN 0.215 nan 8.240 nan 0.000 0.484 170 S N 2.084 117.788 115.700 0.005 0.000 2.621 170 S HA 0.619 5.089 4.470 -0.000 0.000 0.302 170 S C 0.325 174.950 174.600 0.040 0.000 1.093 170 S CA -1.044 57.168 58.200 0.021 0.000 1.017 170 S CB 1.423 64.630 63.200 0.013 0.000 1.077 170 S HN 0.814 nan 8.310 nan 0.000 0.517 171 S N 0.957 116.695 115.700 0.063 0.000 2.601 171 S HA 0.507 4.977 4.470 -0.000 0.000 0.271 171 S C 1.263 175.930 174.600 0.112 0.000 1.305 171 S CA -0.337 57.917 58.200 0.091 0.000 1.022 171 S CB 0.941 64.208 63.200 0.112 0.000 0.940 171 S HN 0.853 nan 8.310 nan 0.000 0.525 172 A N 1.028 123.921 122.820 0.122 0.000 2.024 172 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 172 A C 1.984 179.680 177.584 0.188 0.000 1.164 172 A CA 2.197 54.307 52.037 0.123 0.000 0.643 172 A CB -1.452 17.592 19.000 0.074 0.000 0.806 172 A HN 1.130 nan 8.150 nan 0.000 0.451 173 H N 0.036 119.201 119.070 0.158 0.000 2.299 173 H HA -0.092 4.464 4.556 -0.000 0.000 0.302 173 H C 1.502 176.968 175.328 0.229 0.000 1.078 173 H CA 2.051 58.264 56.048 0.275 0.000 1.323 173 H CB -0.218 29.658 29.762 0.190 0.000 1.381 173 H HN 0.413 nan 8.280 nan 0.000 0.498 174 D N -0.095 120.326 120.400 0.036 0.000 2.117 174 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 174 D C 2.468 178.749 176.300 -0.032 0.000 0.987 174 D CA 1.848 55.821 54.000 -0.046 0.000 0.829 174 D CB -0.367 40.456 40.800 0.037 0.000 0.961 174 D HN 0.459 nan 8.370 nan 0.000 0.460 175 V N -0.966 118.951 119.914 0.004 0.000 2.379 175 V HA -0.067 4.053 4.120 -0.000 0.000 0.245 175 V C 2.265 178.317 176.094 -0.071 0.000 1.044 175 V CA 1.514 63.798 62.300 -0.026 0.000 1.036 175 V CB -1.104 30.704 31.823 -0.025 0.000 0.664 175 V HN 0.138 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 -0.000 0.000 0.217 176 A C 2.383 179.946 177.584 -0.035 0.000 1.186 176 A CA 2.251 54.188 52.037 -0.167 0.000 0.624 176 A CB -0.703 18.426 19.000 0.215 0.000 0.822 176 A HN 0.541 nan 8.150 nan 0.000 0.444 177 K N -0.933 119.581 120.400 0.190 0.000 2.063 177 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 177 K C 2.381 179.052 176.600 0.117 0.000 1.048 177 K CA 1.602 57.998 56.287 0.181 0.000 0.928 177 K CB -0.201 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 0.630 121.143 120.500 0.021 0.000 2.075 178 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 178 R C 2.309 178.613 176.300 0.008 0.000 1.126 178 R CA 1.035 57.142 56.100 0.012 0.000 0.963 178 R CB -0.104 30.187 30.300 -0.015 0.000 0.858 178 R HN 0.127 nan 8.270 nan 0.000 0.435 179 I N -0.151 120.381 120.570 -0.063 0.000 2.193 179 I HA -0.239 3.931 4.170 -0.000 0.000 0.240 179 I C 1.589 177.719 176.117 0.022 0.000 1.084 179 I CA 1.024 62.267 61.300 -0.095 0.000 1.365 179 I CB -0.219 37.640 38.000 -0.235 0.000 1.064 179 I HN 0.076 nan 8.210 nan 0.000 0.410 180 F N 0.817 120.877 119.950 0.183 0.000 2.307 180 F HA -0.173 4.354 4.527 -0.000 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 0.202 0.000 1.383 180 F CB -1.207 38.007 39.000 0.356 0.000 1.055 180 F HN -0.005 nan 8.300 nan 0.000 0.526 181 S N -0.591 115.270 115.700 0.268 0.000 2.377 181 S HA -0.129 4.341 4.470 -0.000 0.000 0.223 181 S C 2.007 176.646 174.600 0.065 0.000 1.030 181 S CA 0.960 59.277 58.200 0.196 0.000 0.970 181 S CB -0.074 63.230 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 0.011 4.331 4.320 -0.000 0.000 0.204 182 K C 1.943 178.498 176.600 -0.075 0.000 1.051 182 K CA 1.171 57.448 56.287 -0.016 0.000 0.949 182 K CB -0.433 32.058 32.500 -0.014 0.000 0.726 182 K HN 0.307 nan 8.250 nan 0.000 0.443 183 V N -1.157 118.701 119.914 -0.092 0.000 2.970 183 V HA -0.047 4.073 4.120 -0.000 0.000 0.260 183 V C 0.042 175.985 176.094 -0.253 0.000 1.100 183 V CA 0.849 63.025 62.300 -0.207 0.000 1.122 183 V CB -0.944 30.667 31.823 -0.353 0.000 0.721 183 V HN 0.502 nan 8.190 nan 0.000 0.483 184 Q N -0.871 118.724 119.800 -0.342 0.000 2.463 184 Q HA -0.205 4.135 4.340 -0.000 0.000 0.299 184 Q C -0.607 174.892 176.000 -0.834 0.000 1.353 184 Q CA 0.920 56.187 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 -0.432 119.165 119.950 -0.588 0.000 2.626 185 F HA 0.552 5.079 4.527 -0.000 0.000 0.311 185 F C -0.824 174.897 175.800 -0.132 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 3.741 123.316 119.800 -0.374 0.000 2.359 186 Q HA 0.426 4.766 4.340 -0.000 0.000 0.274 186 Q C -2.779 172.971 176.000 -0.418 0.000 1.074 186 Q CA -2.019 53.565 55.803 -0.365 0.000 0.810 186 Q CB 2.715 31.401 28.738 -0.087 0.000 1.342 186 Q HN 0.243 nan 8.270 nan 0.000 0.427 187 P HA 0.282 nan 4.420 nan 0.000 0.286 187 P C -0.884 176.176 177.300 -0.400 0.000 1.261 187 P CA -0.316 62.357 63.100 -0.713 0.000 0.821 187 P CB 0.941 31.771 31.700 -1.451 0.000 1.013 188 T N -1.620 112.748 114.554 -0.309 0.000 2.890 188 T HA 0.397 4.747 4.350 -0.000 0.000 0.295 188 T C -0.189 174.465 174.700 -0.077 0.000 0.993 188 T CA -0.602 61.419 62.100 -0.132 0.000 0.979 188 T CB 0.068 68.881 68.868 -0.092 0.000 0.967 188 T HN 0.166 nan 8.240 nan 0.000 0.441 189 T N 3.134 117.683 114.554 -0.008 0.000 2.832 189 T HA 0.533 4.883 4.350 -0.000 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 1.110 70.040 68.868 0.104 0.000 0.916 189 T HN 0.791 nan 8.240 nan 0.000 0.517 190 T N 3.313 117.915 114.554 0.079 0.000 2.921 190 T HA 0.578 4.928 4.350 -0.000 0.000 0.297 190 T C -0.620 174.128 174.700 0.079 0.000 1.013 190 T CA -0.706 61.448 62.100 0.090 0.000 0.990 190 T CB 0.388 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 4.773 125.349 120.570 0.010 0.000 2.315 191 I HA 0.471 4.641 4.170 -0.000 0.000 0.291 191 I C 0.157 176.290 176.117 0.026 0.000 1.006 191 I CA -0.402 60.857 61.300 -0.069 0.000 1.265 191 I CB 1.144 39.085 38.000 -0.099 0.000 1.387 191 I HN 0.411 nan 8.210 nan 0.000 0.475 192 Q N 4.851 124.671 119.800 0.034 0.000 2.353 192 Q HA 0.195 4.535 4.340 -0.000 0.000 0.275 192 Q C -1.182 174.895 176.000 0.129 0.000 1.029 192 Q CA -0.953 54.942 55.803 0.153 0.000 0.848 192 Q CB 2.504 31.413 28.738 0.286 0.000 1.390 192 Q HN 0.719 nan 8.270 nan 0.000 0.401 193 H N 1.196 120.294 119.070 0.046 0.000 2.897 193 H HA 0.414 4.970 4.556 -0.000 0.000 0.347 193 H C -0.286 175.093 175.328 0.086 0.000 1.068 193 H CA 0.823 56.879 56.048 0.013 0.000 1.426 193 H CB 0.783 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 0.015 4.335 4.320 -0.000 0.000 0.235 194 A C -1.095 176.210 177.584 -0.465 0.000 1.035 194 A CA -0.332 51.475 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 0.669 177.921 177.300 -0.080 0.000 1.157 195 P CA 1.532 64.567 63.100 -0.108 0.000 0.868 195 P CB -0.489 31.170 31.700 -0.069 0.000 0.788 196 S N 0.104 115.762 115.700 -0.070 0.000 2.531 196 S HA 0.102 4.572 4.470 -0.000 0.000 0.279 196 S C 1.109 175.726 174.600 0.028 0.000 1.305 196 S CA -0.483 57.708 58.200 -0.015 0.000 1.058 196 S CB 0.864 64.060 63.200 -0.007 0.000 0.899 196 S HN 0.108 nan 8.310 nan 0.000 0.493 197 E N 1.717 121.962 120.200 0.075 0.000 2.204 197 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 197 E C 2.036 178.706 176.600 0.115 0.000 0.989 197 E CA 1.506 57.983 56.400 0.129 0.000 0.824 197 E CB -0.339 29.414 29.700 0.088 0.000 0.756 197 E HN 1.005 nan 8.360 nan 0.000 0.477 198 T N -0.491 114.110 114.554 0.077 0.000 2.777 198 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 198 T C 1.078 175.838 174.700 0.101 0.000 1.040 198 T CA 0.782 62.924 62.100 0.071 0.000 1.141 198 T CB -0.198 68.697 68.868 0.045 0.000 0.868 198 T HN -0.116 nan 8.240 nan 0.000 0.444 199 D N 3.764 124.224 120.400 0.100 0.000 2.346 199 D HA 0.181 4.821 4.640 -0.000 0.000 0.260 199 D C -1.700 174.706 176.300 0.176 0.000 1.252 199 D CA -2.363 51.710 54.000 0.122 0.000 0.895 199 D CB 1.560 42.388 40.800 0.048 0.000 1.097 199 D HN 0.175 nan 8.370 nan 0.000 0.489 200 P HA 0.095 nan 4.420 nan 0.000 0.261 200 P C 0.004 177.384 177.300 0.133 0.000 1.268 200 P CA -0.087 63.136 63.100 0.206 0.000 0.833 200 P CB 0.362 32.163 31.700 0.169 0.000 1.231 201 R N 0.819 121.316 120.500 -0.004 0.000 2.643 201 R HA 0.198 4.538 4.340 -0.000 0.000 0.270 201 R C 0.351 176.577 176.300 -0.122 0.000 1.061 201 R CA -0.147 55.840 56.100 -0.190 0.000 1.107 201 R CB -0.073 30.009 30.300 -0.363 0.000 0.999 201 R HN -0.017 nan 8.270 nan 0.000 0.460 202 N N 2.510 121.079 118.700 -0.218 0.000 2.419 202 N HA 0.289 5.029 4.740 -0.000 0.000 0.277 202 N C -1.344 173.856 175.510 -0.517 0.000 1.006 202 N CA -0.281 52.631 53.050 -0.229 0.000 0.923 202 N CB 0.703 39.087 38.487 -0.172 0.000 1.140 202 N HN 0.374 nan 8.380 nan 0.000 0.488 203 L N 1.887 122.758 121.223 -0.587 0.000 2.323 203 L HA 0.597 4.937 4.340 -0.000 0.000 0.265 203 L C -0.540 175.737 176.870 -0.988 0.000 1.012 203 L CA -1.160 53.072 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 0.336 nan 8.230 nan 0.000 0.427 204 L N 1.459 122.191 121.223 -0.820 0.000 2.313 204 L HA 0.652 4.992 4.340 -0.000 0.000 0.283 204 L C -1.474 175.104 176.870 -0.487 0.000 1.013 204 L CA 0.002 54.521 54.840 -0.535 0.000 0.816 204 L CB 0.910 42.752 42.059 -0.361 0.000 1.236 204 L HN 0.347 nan 8.230 nan 0.000 0.419 205 F N 4.644 124.639 119.950 0.076 0.000 2.603 205 F HA 0.595 5.122 4.527 -0.000 0.000 0.317 205 F C -0.361 175.548 175.800 0.182 0.000 1.066 205 F CA -1.046 57.028 58.000 0.124 0.000 0.941 205 F CB 1.365 40.428 39.000 0.106 0.000 1.291 205 F HN 0.048 nan 8.300 nan 0.000 0.472 206 I N 1.817 122.635 120.570 0.414 0.000 2.377 206 I HA 0.311 4.481 4.170 -0.000 0.000 0.293 206 I C -0.625 175.635 176.117 0.238 0.000 0.987 206 I CA -0.678 60.761 61.300 0.232 0.000 1.185 206 I CB 1.149 39.283 38.000 0.224 0.000 1.341 206 I HN 0.530 nan 8.210 nan 0.000 0.455 207 N N 5.169 123.859 118.700 -0.017 0.000 2.419 207 N HA 0.407 5.147 4.740 -0.000 0.000 0.277 207 N C -0.775 174.633 175.510 -0.170 0.000 1.006 207 N CA -0.218 52.871 53.050 0.065 0.000 0.923 207 N CB 1.351 39.861 38.487 0.038 0.000 1.140 207 N HN 0.350 nan 8.380 nan 0.000 0.488 208 F N 0.601 120.770 119.950 0.365 0.000 2.810 208 F HA 0.446 4.973 4.527 0.000 0.000 0.353 208 F C 0.563 176.397 175.800 0.057 0.000 1.227 208 F CA -0.533 57.626 58.000 0.265 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 0.377 0.000 2.354 209 A HA 0.874 5.194 4.320 -0.000 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 1.080 20.213 19.000 0.222 0.000 1.293 209 A HN 0.183 nan 8.150 nan 0.000 0.452 210 S N -0.153 115.708 115.700 0.269 0.000 2.634 210 S HA 0.493 4.963 4.470 -0.000 0.000 0.296 210 S C 0.809 175.499 174.600 0.149 0.000 1.104 210 S CA -0.452 57.890 58.200 0.237 0.000 0.920 210 S CB 1.514 64.882 63.200 0.278 0.000 1.111 210 S HN 0.917 nan 8.310 nan 0.000 0.493 211 R N 0.562 121.122 120.500 0.101 0.000 2.200 211 R HA 0.003 4.343 4.340 -0.000 0.000 0.234 211 R C -0.472 175.889 176.300 0.102 0.000 1.127 211 R CA 0.988 57.130 56.100 0.070 0.000 0.989 211 R CB -0.638 29.683 30.300 0.035 0.000 0.869 211 R HN 0.456 nan 8.270 nan 0.000 0.459 212 N N -0.052 118.725 118.700 0.128 0.000 2.354 212 N HA 0.012 4.752 4.740 -0.000 0.000 0.287 212 N C -0.563 175.060 175.510 0.187 0.000 1.016 212 N CA -0.640 52.498 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 0.193 nan 8.380 nan 0.000 0.482 213 W N 3.118 124.446 121.300 0.047 0.000 2.379 213 W HA 0.024 4.684 4.660 -0.000 0.000 0.307 213 W C -0.709 175.834 176.519 0.040 0.000 1.200 213 W CA 0.982 58.354 57.345 0.046 0.000 1.297 213 W CB 0.292 29.773 29.460 0.036 0.000 1.140 213 W HN 0.360 nan 8.180 nan 0.000 0.507 214 N N 2.199 120.991 118.700 0.152 0.000 2.801 214 N HA 0.150 4.890 4.740 -0.000 0.000 0.235 214 N C -0.552 174.980 175.510 0.037 0.000 1.069 214 N CA -0.061 53.016 53.050 0.046 0.000 0.946 214 N CB 0.369 38.935 38.487 0.132 0.000 1.212 214 N HN 0.012 nan 8.380 nan 0.000 0.509 215 R N 1.343 121.839 120.500 -0.008 0.000 2.537 215 R HA 0.007 4.347 4.340 -0.000 0.000 0.281 215 R C 0.065 176.385 176.300 0.033 0.000 0.988 215 R CA 0.616 56.730 56.100 0.024 0.000 1.077 215 R CB 0.582 30.890 30.300 0.015 0.000 0.932 215 R HN 0.260 nan 8.270 nan 0.000 0.409 216 K N 2.216 122.648 120.400 0.052 0.000 2.203 216 K HA 0.314 4.634 4.320 -0.000 0.000 0.251 216 K C -0.234 176.402 176.600 0.060 0.000 0.944 216 K CA -0.857 55.462 56.287 0.053 0.000 0.829 216 K CB 1.928 34.463 32.500 0.058 0.000 1.125 216 K HN 0.320 nan 8.250 nan 0.000 0.430 217 R N 2.643 123.177 120.500 0.056 0.000 2.265 217 R HA 0.307 4.647 4.340 -0.000 0.000 0.314 217 R C -0.640 175.700 176.300 0.067 0.000 1.053 217 R CA -0.260 55.879 56.100 0.065 0.000 0.931 217 R CB 0.330 30.665 30.300 0.058 0.000 1.024 217 R HN 0.547 nan 8.270 nan 0.000 0.457 218 I N 2.721 123.336 120.570 0.075 0.000 2.488 218 I HA 0.303 4.473 4.170 -0.000 0.000 0.299 218 I C 0.125 176.283 176.117 0.068 0.000 0.984 218 I CA -0.840 60.502 61.300 0.070 0.000 1.250 218 I CB 1.992 40.035 38.000 0.071 0.000 1.389 218 I HN 0.611 nan 8.210 nan 0.000 0.488 219 T N 0.426 115.023 114.554 0.072 0.000 2.815 219 T HA 0.555 4.905 4.350 -0.000 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 70.494 68.868 0.124 0.000 0.944 219 T HN 0.715 nan 8.240 nan 0.000 0.442 220 T N 1.489 116.098 114.554 0.091 0.000 2.838 220 T HA 0.656 5.006 4.350 -0.000 0.000 0.292 220 T C -1.449 173.313 174.700 0.102 0.000 1.113 220 T CA -0.987 61.153 62.100 0.065 0.000 1.008 220 T CB 2.004 70.874 68.868 0.003 0.000 1.259 220 T HN 0.793 nan 8.240 nan 0.000 0.520 221 R N 1.658 122.184 120.500 0.045 0.000 2.599 221 R HA 0.732 5.072 4.340 -0.000 0.000 0.295 221 R C -1.811 174.437 176.300 -0.087 0.000 0.963 221 R CA -0.592 55.538 56.100 0.050 0.000 0.883 221 R CB 1.663 31.991 30.300 0.046 0.000 1.171 221 R HN 0.457 nan 8.270 nan 0.000 0.450 222 V N 4.344 124.187 119.914 -0.118 0.000 2.378 222 V HA 0.186 4.306 4.120 -0.000 0.000 0.288 222 V C -0.120 175.976 176.094 0.004 0.000 1.016 222 V CA -0.691 61.449 62.300 -0.267 0.000 0.840 222 V CB 1.373 32.759 31.823 -0.728 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 0.179 4.819 4.640 -0.000 0.000 0.248 223 D C 1.052 177.418 176.300 0.111 0.000 1.072 223 D CA -0.455 53.569 54.000 0.040 0.000 0.929 223 D CB 2.116 42.919 40.800 0.004 0.000 1.182 223 D HN 0.475 nan 8.370 nan 0.000 0.433 224 I N 3.080 123.723 120.570 0.121 0.000 2.530 224 I HA -0.262 3.908 4.170 -0.000 0.000 0.257 224 I C 2.335 178.513 176.117 0.103 0.000 1.179 224 I CA 1.466 62.863 61.300 0.162 0.000 1.440 224 I CB -0.076 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 -0.056 120.381 120.400 0.062 0.000 2.280 225 K HA -0.187 4.133 4.320 -0.000 0.000 0.202 225 K C 1.568 178.200 176.600 0.054 0.000 1.047 225 K CA 1.414 57.728 56.287 0.045 0.000 0.942 225 K CB -0.430 32.087 32.500 0.027 0.000 0.739 225 K HN 0.421 nan 8.250 nan 0.000 0.457 226 Q N 1.073 120.915 119.800 0.069 0.000 2.291 226 Q HA 0.133 4.473 4.340 -0.000 0.000 0.211 226 Q C -0.655 175.410 176.000 0.109 0.000 0.925 226 Q CA 0.033 55.892 55.803 0.093 0.000 0.949 226 Q CB 0.252 29.058 28.738 0.114 0.000 1.015 226 Q HN 0.300 nan 8.270 nan 0.000 0.477 227 S N -0.271 115.479 115.700 0.083 0.000 3.628 227 S HA -0.125 4.345 4.470 -0.000 0.000 0.373 227 S C 0.139 174.788 174.600 0.083 0.000 0.968 227 S CA 0.117 58.359 58.200 0.071 0.000 1.215 227 S CB -1.643 61.585 63.200 0.047 0.000 0.912 227 S HN 0.316 nan 8.310 nan 0.000 0.495 228 V N 1.558 121.525 119.914 0.088 0.000 2.585 228 V HA 0.207 4.327 4.120 -0.000 0.000 0.296 228 V C 0.984 177.088 176.094 0.017 0.000 1.035 228 V CA 0.264 62.585 62.300 0.035 0.000 1.084 228 V CB 0.882 32.626 31.823 -0.132 0.000 0.953 228 V HN 0.553 nan 8.190 nan 0.000 0.483 229 T N 6.933 121.493 114.554 0.011 0.000 2.842 229 T HA 0.452 4.802 4.350 -0.000 0.000 0.308 229 T C -0.299 174.391 174.700 -0.016 0.000 1.041 229 T CA -0.272 61.840 62.100 0.019 0.000 0.964 229 T CB 0.820 69.720 68.868 0.054 0.000 0.972 229 T HN 0.678 nan 8.240 nan 0.000 0.460 230 M N 5.125 124.710 119.600 -0.025 0.000 2.113 230 M HA 0.402 4.882 4.480 -0.000 0.000 0.352 230 M C -1.299 174.999 176.300 -0.004 0.000 1.170 230 M CA -0.347 54.926 55.300 -0.045 0.000 1.053 230 M CB 0.495 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 4.919 4.640 -0.000 0.000 0.223 231 D C -1.219 175.074 176.300 -0.010 0.000 1.218 231 D CA -0.488 53.511 54.000 -0.002 0.000 0.850 231 D CB 1.379 42.181 40.800 0.003 0.000 1.656 231 D HN 0.545 nan 8.370 nan 0.000 0.484 232 T N -1.081 113.472 114.554 -0.002 0.000 2.743 232 T HA 0.496 4.846 4.350 -0.000 0.000 0.293 232 T C 0.072 174.765 174.700 -0.011 0.000 0.945 232 T CA -0.699 61.401 62.100 0.000 0.000 1.030 232 T CB 1.810 70.688 68.868 0.016 0.000 0.912 232 T HN 0.495 nan 8.240 nan 0.000 0.483 233 E N 2.107 122.299 120.200 -0.012 0.000 2.232 233 E HA 0.525 4.875 4.350 -0.000 0.000 0.265 233 E C -0.596 176.000 176.600 -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 0.846 115.395 114.554 -0.009 0.000 2.815 234 T HA 0.391 4.741 4.350 -0.000 0.000 0.289 234 T C 0.986 175.688 174.700 0.003 0.000 1.000 234 T CA -0.643 61.455 62.100 -0.004 0.000 0.958 234 T CB 0.562 69.423 68.868 -0.012 0.000 0.944 234 T HN 0.430 nan 8.240 nan 0.000 0.442 235 I N 2.011 122.591 120.570 0.016 0.000 2.206 235 I HA 0.034 4.204 4.170 -0.000 0.000 0.239 235 I C 0.570 176.696 176.117 0.015 0.000 1.078 235 I CA 0.515 61.831 61.300 0.027 0.000 1.367 235 I CB 0.077 38.102 38.000 0.042 0.000 1.078 235 I HN 0.418 nan 8.210 nan 0.000 0.413 236 V N 1.362 121.283 119.914 0.012 0.000 2.472 236 V HA 0.198 4.318 4.120 -0.000 0.000 0.290 236 V C -0.850 175.246 176.094 0.004 0.000 1.037 236 V CA -0.734 61.571 62.300 0.008 0.000 0.908 236 V CB 1.379 33.207 31.823 0.009 0.000 0.985 236 V HN 0.100 nan 8.190 nan 0.000 0.454 237 D N 4.800 125.202 120.400 0.004 0.000 2.365 237 D HA 0.416 5.056 4.640 -0.000 0.000 0.237 237 D C 0.127 176.433 176.300 0.010 0.000 1.190 237 D CA 0.057 54.060 54.000 0.005 0.000 0.867 237 D CB 0.477 41.281 40.800 0.007 0.000 1.050 237 D HN 0.429 nan 8.370 nan 0.000 0.491 238 R N 1.323 121.828 120.500 0.009 0.000 2.795 238 R HA 0.471 4.811 4.340 -0.000 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 1.462 31.769 30.300 0.011 0.000 1.202 238 R HN 0.177 nan 8.270 nan 0.000 0.469 239 S N 0.695 116.414 115.700 0.032 0.000 2.576 239 S HA 0.184 4.654 4.470 -0.000 0.000 0.276 239 S C 0.949 175.552 174.600 0.005 0.000 1.339 239 S CA -0.225 58.005 58.200 0.050 0.000 1.039 239 S CB 1.370 64.636 63.200 0.109 0.000 0.902 239 S HN 0.748 nan 8.310 nan 0.000 0.516 240 A N 1.611 124.381 122.820 -0.083 0.000 2.308 240 A HA 0.276 4.596 4.320 -0.000 0.000 0.217 240 A C -0.357 176.980 177.584 -0.412 0.000 1.216 240 A CA 0.010 51.875 52.037 -0.285 0.000 0.864 240 A CB -0.105 18.650 19.000 -0.408 0.000 0.902 240 A HN 0.759 nan 8.150 nan 0.000 0.499 241 Y N 1.045 121.356 120.300 0.018 0.000 2.593 241 Y HA 0.224 4.774 4.550 -0.000 0.000 0.331 241 Y C 1.150 177.079 175.900 0.048 0.000 0.986 241 Y CA -0.715 57.403 58.100 0.030 0.000 1.262 241 Y CB 0.327 38.799 38.460 0.020 0.000 1.098 241 Y HN 0.451 nan 8.280 nan 0.000 0.506 242 N N 1.422 120.209 118.700 0.146 0.000 2.443 242 N HA -0.167 4.573 4.740 -0.000 0.000 0.184 242 N C -0.379 175.237 175.510 0.177 0.000 1.037 242 N CA 0.810 53.938 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 0.451 nan 8.380 nan 0.000 0.442 243 F N 0.392 120.373 119.950 0.051 0.000 2.469 243 F HA 0.676 5.203 4.527 -0.000 0.000 0.332 243 F C -0.758 175.061 175.800 0.032 0.000 1.103 243 F CA -1.199 56.814 58.000 0.021 0.000 0.979 243 F CB 1.638 40.614 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 -0.318 0.000 2.335 244 A HA 0.618 4.938 4.320 -0.000 0.000 0.304 244 A C -1.488 175.992 177.584 -0.173 0.000 1.118 244 A CA -0.621 51.340 52.037 -0.128 0.000 0.757 244 A CB 1.002 19.985 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 -0.000 0.000 0.254 245 V C 0.107 176.141 176.094 -0.100 0.000 1.144 245 V CA -0.172 62.079 62.300 -0.082 0.000 0.992 245 V CB 0.296 32.121 31.823 0.004 0.000 1.199 245 V HN 0.584 nan 8.190 nan 0.000 0.493 246 V N 5.460 125.335 119.914 -0.065 0.000 2.461 246 V HA 0.389 4.509 4.120 -0.000 0.000 0.275 246 V C -0.137 175.957 176.094 -0.001 0.000 1.047 246 V CA -0.171 62.159 62.300 0.051 0.000 0.955 246 V CB 0.918 32.921 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 5.158 4.527 -0.000 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 0.218 0.000 1.013 247 F CB 2.045 41.201 39.000 0.259 0.000 1.136 247 F HN 0.178 nan 8.300 nan 0.000 0.470 248 V N 3.849 124.086 119.914 0.539 0.000 2.487 248 V HA 0.283 4.403 4.120 -0.000 0.000 0.298 248 V C -0.157 176.162 176.094 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 33.575 31.823 0.260 0.000 0.991 248 V HN 0.609 nan 8.190 nan 0.000 0.427 249 K N 4.454 124.959 120.400 0.175 0.000 2.368 249 K HA 0.118 4.438 4.320 -0.000 0.000 0.282 249 K C 0.274 176.838 176.600 -0.059 0.000 1.035 249 K CA -0.210 55.951 56.287 -0.211 0.000 0.973 249 K CB 0.439 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 4.155 122.825 118.700 -0.051 0.000 2.497 250 N HA -0.016 4.724 4.740 -0.000 0.000 0.271 250 N C 0.467 175.956 175.510 -0.035 0.000 1.142 250 N CA -0.071 52.974 53.050 -0.009 0.000 0.965 250 N CB 0.929 39.424 38.487 0.013 0.000 1.077 250 N HN 0.542 nan 8.380 nan 0.000 0.462 251 K N 3.083 123.475 120.400 -0.014 0.000 2.026 251 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 251 K C 1.624 178.213 176.600 -0.018 0.000 1.048 251 K CA 1.213 57.490 56.287 -0.017 0.000 0.929 251 K CB -0.488 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 1.089 123.904 122.820 -0.009 0.000 1.930 252 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 252 A C 2.217 179.793 177.584 -0.013 0.000 1.175 252 A CA 2.379 54.412 52.037 -0.008 0.000 0.627 252 A CB -0.732 18.268 19.000 0.001 0.000 0.815 252 A HN 0.505 nan 8.150 nan 0.000 0.443 253 T N -4.534 110.010 114.554 -0.017 0.000 3.057 253 T HA 0.144 4.494 4.350 -0.000 0.000 0.254 253 T C 0.635 175.308 174.700 -0.044 0.000 1.094 253 T CA 1.016 63.102 62.100 -0.022 0.000 1.088 253 T CB -0.153 68.709 68.868 -0.011 0.000 0.934 253 T HN 0.443 nan 8.240 nan 0.000 0.497 254 D N 0.825 121.187 120.400 -0.063 0.000 2.837 254 D HA -0.150 4.490 4.640 -0.000 0.000 0.230 254 D C -0.573 175.637 176.300 -0.150 0.000 1.152 254 D CA 1.134 55.076 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 0.655 nan 8.370 nan 0.000 0.429 255 D N -2.293 118.011 120.400 -0.161 0.000 2.559 255 D HA 0.308 4.948 4.640 -0.000 0.000 0.250 255 D C -0.448 175.736 176.300 -0.192 0.000 1.135 255 D CA -0.618 53.274 54.000 -0.179 0.000 0.955 255 D CB 0.544 41.312 40.800 -0.052 0.000 1.442 255 D HN -0.008 nan 8.370 nan 0.000 0.471 256 Y N 0.400 120.709 120.300 0.015 0.000 2.627 256 Y HA 0.093 4.643 4.550 -0.000 0.000 0.339 256 Y C 2.071 178.055 175.900 0.141 0.000 1.137 256 Y CA 0.261 58.416 58.100 0.091 0.000 1.361 256 Y CB -0.471 37.995 38.460 0.008 0.000 1.180 256 Y HN 0.374 nan 8.280 nan 0.000 0.512 257 T N -3.552 111.108 114.554 0.178 0.000 2.737 257 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 257 T C 0.582 175.384 174.700 0.170 0.000 1.040 257 T CA 1.022 63.209 62.100 0.144 0.000 1.142 257 T CB -0.205 68.710 68.868 0.078 0.000 0.861 257 T HN 0.163 nan 8.240 nan 0.000 0.456 258 D N 3.540 124.047 120.400 0.178 0.000 2.414 258 D HA 0.256 4.896 4.640 -0.000 0.000 0.242 258 D C -2.275 174.133 176.300 0.180 0.000 1.129 258 D CA -1.187 52.905 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 -0.949 62.153 63.100 0.004 0.000 0.788 259 P CB -0.121 31.577 31.700 -0.003 0.000 0.949 260 P HA 0.255 nan 4.420 nan 0.000 0.276 260 P C -0.896 176.190 177.300 -0.356 0.000 1.244 260 P CA -0.243 62.434 63.100 -0.704 0.000 0.801 260 P CB 0.999 31.921 31.700 -1.297 0.000 1.006 261 K N 1.591 121.808 120.400 -0.305 0.000 2.307 261 K HA 0.425 4.745 4.320 -0.000 0.000 0.263 261 K C -0.447 175.805 176.600 -0.579 0.000 0.973 261 K CA -0.789 55.278 56.287 -0.367 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 3.269 122.547 119.600 -0.536 0.000 2.180 262 M HA 0.270 4.750 4.480 -0.000 0.000 0.358 262 M C -1.093 174.736 176.300 -0.785 0.000 1.233 262 M CA -0.095 54.878 55.300 -0.545 0.000 1.114 262 M CB 0.377 32.859 32.600 -0.197 0.000 1.594 262 M HN 0.311 nan 8.290 nan 0.000 0.467 263 Y N 3.567 123.559 120.300 -0.514 0.000 2.350 263 Y HA 0.682 5.232 4.550 -0.000 0.000 0.338 263 Y C -0.433 175.128 175.900 -0.564 0.000 0.961 263 Y CA -0.809 57.070 58.100 -0.369 0.000 1.100 263 Y CB 1.323 39.664 38.460 -0.198 0.000 1.179 263 Y HN 0.609 nan 8.280 nan 0.000 0.454 264 I N 2.537 123.041 120.570 -0.109 0.000 2.474 264 I HA 0.798 4.968 4.170 -0.000 0.000 0.294 264 I C -0.706 175.455 176.117 0.074 0.000 1.005 264 I CA -0.820 60.493 61.300 0.021 0.000 1.113 264 I CB 1.168 39.353 38.000 0.308 0.000 1.289 264 I HN 0.779 nan 8.210 nan 0.000 0.436 265 A N 7.702 130.568 122.820 0.076 0.000 2.276 265 A HA 0.461 4.781 4.320 -0.000 0.000 0.300 265 A C -0.209 177.408 177.584 0.056 0.000 1.235 265 A CA -0.563 51.510 52.037 0.060 0.000 0.867 265 A CB 0.332 19.362 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 -0.000 0.000 0.245 266 K C 0.702 177.325 176.600 0.038 0.000 1.024 266 K CA -0.089 56.225 56.287 0.044 0.000 0.899 266 K CB 0.488 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 -0.195 4.545 4.740 -0.000 0.000 0.184 267 N C 1.220 176.746 175.510 0.028 0.000 1.016 267 N CA 1.265 54.333 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 -0.261 118.457 118.700 0.031 0.000 2.188 268 N HA -0.022 4.718 4.740 -0.000 0.000 0.184 268 N C 1.321 176.845 175.510 0.024 0.000 1.018 268 N CA 1.716 54.782 53.050 0.027 0.000 0.858 268 N CB -0.282 38.223 38.487 0.031 0.000 0.989 268 N HN 0.222 nan 8.380 nan 0.000 0.426 269 G N -1.601 107.215 108.800 0.027 0.000 2.738 269 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.195 269 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.195 269 G C -0.844 174.070 174.900 0.024 0.000 1.001 269 G CA -0.081 45.032 45.100 0.023 0.000 0.759 269 G HN 0.310 nan 8.290 nan 0.000 0.494 270 D N 0.648 121.065 120.400 0.029 0.000 2.362 270 D HA 0.459 5.099 4.640 -0.000 0.000 0.242 270 D C 0.193 176.515 176.300 0.038 0.000 1.132 270 D CA 0.276 54.294 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 0.119 nan 8.370 nan 0.000 0.429 271 V N 2.566 122.499 119.914 0.032 0.000 2.409 271 V HA 0.415 4.535 4.120 -0.000 0.000 0.291 271 V C 0.306 176.442 176.094 0.071 0.000 1.020 271 V CA -0.680 61.644 62.300 0.040 0.000 0.848 271 V CB 1.129 32.953 31.823 0.001 0.000 0.990 271 V HN 0.372 nan 8.190 nan 0.000 0.430 272 I N 0.413 121.054 120.570 0.120 0.000 3.002 272 I HA 0.688 4.858 4.170 -0.000 0.000 0.310 272 I C -0.335 175.927 176.117 0.241 0.000 1.087 272 I CA -0.757 60.642 61.300 0.164 0.000 1.017 272 I CB 1.839 39.929 38.000 0.148 0.000 1.226 272 I HN 0.435 nan 8.210 nan 0.000 0.443 273 D N 1.540 122.082 120.400 0.237 0.000 2.382 273 D HA 0.005 4.645 4.640 -0.000 0.000 0.245 273 D C 0.277 176.624 176.300 0.079 0.000 1.120 273 D CA 0.213 54.263 54.000 0.085 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 2.557 122.795 120.300 -0.103 0.000 2.224 274 Y HA -0.244 4.306 4.550 -0.000 0.000 0.289 274 Y C 2.505 178.455 175.900 0.082 0.000 1.146 274 Y CA 2.176 60.291 58.100 0.026 0.000 1.182 274 Y CB -0.109 38.411 38.460 0.101 0.000 0.983 274 Y HN 0.481 nan 8.280 nan 0.000 0.524 275 S N -1.512 114.232 115.700 0.073 0.000 2.382 275 S HA -0.215 4.255 4.470 -0.000 0.000 0.228 275 S C 1.995 176.612 174.600 0.028 0.000 1.027 275 S CA 1.539 59.758 58.200 0.032 0.000 0.991 275 S CB -1.499 61.718 63.200 0.029 0.000 0.823 275 S HN 0.620 nan 8.310 nan 0.000 0.469 276 T N -2.107 112.483 114.554 0.060 0.000 3.007 276 T HA -0.026 4.324 4.350 -0.000 0.000 0.270 276 T C 0.606 175.414 174.700 0.181 0.000 1.107 276 T CA 0.164 62.327 62.100 0.105 0.000 1.118 276 T CB -0.953 67.983 68.868 0.113 0.000 0.889 276 T HN 0.449 nan 8.240 nan 0.000 0.506 277 Y N 4.206 124.478 120.300 -0.045 0.000 2.620 277 Y HA 0.124 4.674 4.550 -0.000 0.000 0.330 277 Y C 1.356 177.206 175.900 -0.083 0.000 1.186 277 Y CA -0.498 57.517 58.100 -0.143 0.000 1.467 277 Y CB 0.336 38.623 38.460 -0.289 0.000 1.262 277 Y HN 0.395 nan 8.280 nan 0.000 0.550 278 H N 2.958 121.618 119.070 -0.683 0.000 3.052 278 H HA 0.360 4.916 4.556 -0.000 0.000 0.257 278 H C 0.550 175.511 175.328 -0.612 0.000 1.193 278 H CA 0.176 55.935 56.048 -0.482 0.000 1.072 278 H CB -0.404 29.199 29.762 -0.265 0.000 1.685 278 H HN 0.731 nan 8.280 nan 0.000 0.630 279 G N 1.182 109.093 108.800 -1.482 0.000 2.510 279 G HA2 0.129 4.089 3.960 -0.000 0.000 0.280 279 G HA3 0.129 4.089 3.960 -0.000 0.000 0.280 279 G C 0.472 175.234 174.900 -0.230 0.000 1.386 279 G CA 0.093 44.697 45.100 -0.827 0.000 1.047 279 G HN 0.291 nan 8.290 nan 0.000 0.527 280 D N -2.470 117.928 120.400 -0.004 0.000 2.369 280 D HA 0.196 4.836 4.640 -0.000 0.000 0.211 280 D C 1.499 177.883 176.300 0.140 0.000 1.077 280 D CA 0.765 54.809 54.000 0.072 0.000 0.842 280 D CB 0.207 41.025 40.800 0.030 0.000 0.947 280 D HN 1.119 nan 8.370 nan 0.000 0.509 281 G N 0.775 109.727 108.800 0.253 0.000 2.195 281 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.246 281 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.246 281 G C 1.252 176.205 174.900 0.089 0.000 0.984 281 G CA 0.932 46.119 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 4.320 4.350 -0.000 0.000 0.268 282 T C 1.754 176.490 174.700 0.059 0.000 1.057 282 T CA 1.915 64.051 62.100 0.060 0.000 1.136 282 T CB -0.302 68.594 68.868 0.048 0.000 0.874 282 T HN 0.631 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 4.731 4.640 -0.000 0.000 0.220 283 D C 0.634 176.966 176.300 0.053 0.000 1.039 283 D CA -0.107 53.941 54.000 0.080 0.000 0.866 283 D CB -0.011 40.853 40.800 0.106 0.000 0.913 283 D HN 0.393 nan 8.370 nan 0.000 0.523 284 L N 0.556 121.789 121.223 0.017 0.000 2.352 284 L HA 0.416 4.756 4.340 -0.000 0.000 0.269 284 L C -2.257 174.611 176.870 -0.002 0.000 1.034 284 L CA -2.238 52.581 54.840 -0.034 0.000 0.806 284 L CB 1.506 43.476 42.059 -0.149 0.000 1.244 284 L HN -0.296 nan 8.230 nan 0.000 0.447 285 P HA 0.040 nan 4.420 nan 0.000 0.270 285 P C -0.571 176.731 177.300 0.003 0.000 1.223 285 P CA -0.281 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 -0.445 119.958 120.400 0.004 0.000 2.269 286 D HA -0.036 4.604 4.640 -0.000 0.000 0.208 286 D C 0.339 176.634 176.300 -0.009 0.000 0.963 286 D CA 0.680 54.679 54.000 -0.000 0.000 0.864 286 D CB -0.377 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 -2.889 117.018 119.914 -0.011 0.000 2.760 287 V HA 0.460 4.580 4.120 -0.000 0.000 0.309 287 V C -0.700 175.381 176.094 -0.023 0.000 1.077 287 V CA -1.337 60.951 62.300 -0.020 0.000 0.910 287 V CB 2.110 33.923 31.823 -0.017 0.000 1.008 287 V HN -0.004 nan 8.190 nan 0.000 0.424 288 R N 3.042 123.512 120.500 -0.050 0.000 2.230 288 R HA 0.480 4.820 4.340 -0.000 0.000 0.337 288 R C -0.011 176.273 176.300 -0.026 0.000 1.063 288 R CA 0.068 56.130 56.100 -0.064 0.000 0.935 288 R CB 0.818 30.998 30.300 -0.200 0.000 1.121 288 R HN 1.032 nan 8.270 nan 0.000 0.486 289 T N 1.253 115.827 114.554 0.034 0.000 2.728 289 T HA 0.632 4.982 4.350 -0.000 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 1.659 70.525 68.868 -0.004 0.000 0.912 289 T HN 0.516 nan 8.240 nan 0.000 0.484 290 A N 3.598 126.552 122.820 0.224 0.000 2.380 290 A HA 0.901 5.221 4.320 -0.000 0.000 0.315 290 A C -0.337 177.350 177.584 0.171 0.000 1.101 290 A CA -1.184 50.998 52.037 0.242 0.000 0.771 290 A CB 1.514 20.604 19.000 0.149 0.000 1.287 290 A HN 1.072 nan 8.150 nan 0.000 0.436 291 K N -0.103 120.323 120.400 0.042 0.000 2.532 291 K HA 0.686 5.006 4.320 -0.000 0.000 0.265 291 K C -1.459 175.042 176.600 -0.165 0.000 0.948 291 K CA -0.568 55.593 56.287 -0.209 0.000 0.842 291 K CB 1.794 34.013 32.500 -0.469 0.000 1.392 291 K HN 0.374 nan 8.250 nan 0.000 0.436 292 T N 2.777 117.179 114.554 -0.254 0.000 2.749 292 T HA 0.389 4.739 4.350 -0.000 0.000 0.287 292 T C -0.358 174.006 174.700 -0.560 0.000 0.970 292 T CA -0.643 61.260 62.100 -0.328 0.000 0.980 292 T CB 0.329 69.025 68.868 -0.287 0.000 0.924 292 T HN 0.351 nan 8.240 nan 0.000 0.456 293 L N 3.569 124.464 121.223 -0.548 0.000 2.329 293 L HA 0.624 4.964 4.340 -0.000 0.000 0.279 293 L C -1.013 175.401 176.870 -0.759 0.000 1.014 293 L CA -0.935 53.527 54.840 -0.630 0.000 0.814 293 L CB 1.211 42.993 42.059 -0.461 0.000 1.257 293 L HN 0.539 nan 8.230 nan 0.000 0.424 294 F N 2.046 121.784 119.950 -0.354 0.000 2.444 294 F HA 0.523 5.050 4.527 -0.000 0.000 0.342 294 F C -0.447 175.218 175.800 -0.224 0.000 1.121 294 F CA -0.729 57.124 58.000 -0.244 0.000 0.997 294 F CB 1.126 39.943 39.000 -0.305 0.000 1.130 294 F HN 0.144 nan 8.300 nan 0.000 0.454 295 Y N 0.868 121.410 120.300 0.405 0.000 2.499 295 Y HA 0.467 5.017 4.550 -0.000 0.000 0.347 295 Y C -0.537 175.543 175.900 0.300 0.000 0.987 295 Y CA -1.641 56.629 58.100 0.283 0.000 1.044 295 Y CB 1.609 40.179 38.460 0.183 0.000 1.245 295 Y HN 0.435 nan 8.280 nan 0.000 0.461 296 D N 1.639 122.273 120.400 0.390 0.000 2.193 296 D HA 0.362 5.002 4.640 -0.000 0.000 0.244 296 D C -0.294 176.092 176.300 0.144 0.000 1.064 296 D CA -0.643 53.482 54.000 0.209 0.000 0.845 296 D CB 0.989 41.880 40.800 0.152 0.000 1.148 296 D HN 0.257 nan 8.370 nan 0.000 0.464 297 R N 1.926 122.481 120.500 0.092 0.000 2.537 297 R HA 0.104 4.444 4.340 -0.000 0.000 0.280 297 R C 0.158 176.490 176.300 0.054 0.000 1.058 297 R CA -0.439 55.702 56.100 0.067 0.000 1.057 297 R CB 0.358 30.687 30.300 0.049 0.000 0.973 297 R HN 0.526 nan 8.270 nan 0.000 0.438 298 D N 1.691 122.125 120.400 0.057 0.000 2.352 298 D HA -0.067 4.573 4.640 -0.000 0.000 0.238 298 D C 0.280 176.619 176.300 0.065 0.000 1.286 298 D CA -0.290 53.753 54.000 0.072 0.000 0.923 298 D CB 0.487 41.352 40.800 0.107 0.000 1.146 298 D HN 0.326 nan 8.370 nan 0.000 0.471 299 D N -1.048 119.376 120.400 0.040 0.000 2.182 299 D HA -0.177 4.463 4.640 -0.000 0.000 0.201 299 D C 1.769 178.016 176.300 -0.089 0.000 0.986 299 D CA 1.176 55.144 54.000 -0.053 0.000 0.847 299 D CB -0.308 40.417 40.800 -0.126 0.000 0.942 299 D HN 0.512 nan 8.370 nan 0.000 0.467 300 H N -0.498 118.570 119.070 -0.004 0.000 2.423 300 H HA 0.050 4.606 4.556 -0.000 0.000 0.297 300 H C 1.771 177.099 175.328 -0.001 0.000 1.075 300 H CA 1.333 57.379 56.048 -0.004 0.000 1.342 300 H CB 0.394 30.153 29.762 -0.006 0.000 1.395 300 H HN 0.333 nan 8.280 nan 0.000 0.530 301 G N 0.631 109.503 108.800 0.121 0.000 2.195 301 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.224 301 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.224 301 G C -0.028 174.910 174.900 0.063 0.000 0.990 301 G CA -0.034 45.107 45.100 0.069 0.000 0.639 301 G HN 0.289 nan 8.290 nan 0.000 0.514 302 N N 2.619 121.359 118.700 0.068 0.000 2.492 302 N HA 0.464 5.204 4.740 -0.000 0.000 0.260 302 N C -1.940 173.586 175.510 0.025 0.000 1.215 302 N CA -0.945 52.125 53.050 0.033 0.000 0.923 302 N CB 0.826 39.312 38.487 -0.002 0.000 1.092 302 N HN 0.242 nan 8.380 nan 0.000 0.448 303 P HA 0.136 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 -0.865 62.255 63.100 0.033 0.000 0.780 303 P CB -0.457 31.277 31.700 0.056 0.000 0.898 304 P HA 0.094 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 0.199 63.202 63.100 -0.162 0.000 0.768 304 P CB 0.423 31.910 31.700 -0.356 0.000 0.842 305 E N 1.158 121.262 120.200 -0.160 0.000 2.467 305 E HA -0.087 4.263 4.350 -0.000 0.000 0.264 305 E C 1.215 177.710 176.600 -0.175 0.000 1.020 305 E CA -0.197 56.120 56.400 -0.138 0.000 0.945 305 E CB 0.364 29.991 29.700 -0.121 0.000 0.942 305 E HN 0.426 nan 8.360 nan 0.000 0.449 306 L N 3.046 124.174 121.223 -0.159 0.000 2.017 306 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 306 L C 2.379 179.146 176.870 -0.171 0.000 1.073 306 L CA 2.101 56.815 54.840 -0.209 0.000 0.745 306 L CB -0.288 41.689 42.059 -0.136 0.000 0.894 306 L HN 0.700 nan 8.230 nan 0.000 0.432 307 S N -1.497 114.134 115.700 -0.115 0.000 2.383 307 S HA -0.252 4.218 4.470 -0.000 0.000 0.229 307 S C 1.979 176.526 174.600 -0.088 0.000 1.030 307 S CA 1.675 59.824 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 0.526 115.010 114.554 -0.116 0.000 2.821 308 T HA 0.123 4.473 4.350 -0.000 0.000 0.267 308 T C 1.825 176.472 174.700 -0.088 0.000 1.046 308 T CA 1.048 63.078 62.100 -0.116 0.000 1.139 308 T CB -0.751 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 -0.059 4.111 4.170 -0.000 0.000 0.245 309 I C 2.861 178.947 176.117 -0.051 0.000 1.104 309 I CA 1.286 62.547 61.300 -0.065 0.000 1.397 309 I CB -0.331 37.542 38.000 -0.211 0.000 1.072 309 I HN 0.240 nan 8.210 nan 0.000 0.417 310 K N 1.045 121.397 120.400 -0.081 0.000 2.059 310 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 310 K C 2.049 178.641 176.600 -0.013 0.000 1.050 310 K CA 1.895 58.154 56.287 -0.046 0.000 0.927 310 K CB -0.098 32.373 32.500 -0.049 0.000 0.714 310 K HN 0.120 nan 8.250 nan 0.000 0.447 311 V N 1.123 121.031 119.914 -0.010 0.000 2.332 311 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 311 V C 2.244 178.353 176.094 0.025 0.000 1.055 311 V CA 2.206 64.510 62.300 0.006 0.000 1.038 311 V CB -0.530 31.294 31.823 0.002 0.000 0.651 311 V HN 0.416 nan 8.190 nan 0.000 0.450 312 E N 0.175 120.399 120.200 0.039 0.000 2.216 312 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 312 E C 1.856 178.494 176.600 0.063 0.000 0.988 312 E CA 1.031 57.468 56.400 0.061 0.000 0.834 312 E CB -0.144 29.608 29.700 0.088 0.000 0.772 312 E HN 0.794 nan 8.360 nan 0.000 0.479 313 I N -1.428 119.170 120.570 0.046 0.000 3.860 313 I HA 0.193 4.363 4.170 -0.000 0.000 0.319 313 I C 0.361 176.503 176.117 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 -0.082 nan 8.210 nan 0.000 0.428 314 S N 3.569 119.285 115.700 0.028 0.000 2.558 314 S HA 0.255 4.725 4.470 -0.000 0.000 0.288 314 S C -2.128 172.482 174.600 0.018 0.000 1.318 314 S CA -0.981 57.231 58.200 0.020 0.000 1.056 314 S CB -0.383 62.825 63.200 0.014 0.000 0.853 314 S HN 0.271 nan 8.310 nan 0.000 0.505 315 P HA 0.241 nan 4.420 nan 0.000 0.277 315 P C -0.339 176.964 177.300 0.005 0.000 1.240 315 P CA -0.541 62.564 63.100 0.007 0.000 0.798 315 P CB 0.913 32.619 31.700 0.009 0.000 0.979 316 S N -0.081 115.618 115.700 -0.001 0.000 2.646 316 S HA 0.352 4.822 4.470 -0.000 0.000 0.276 316 S C 0.225 174.827 174.600 0.003 0.000 1.222 316 S CA -0.547 57.653 58.200 -0.000 0.000 1.014 316 S CB -0.155 63.041 63.200 -0.007 0.000 0.991 316 S HN 0.540 nan 8.310 nan 0.000 0.533 317 T N 0.404 114.962 114.554 0.006 0.000 2.825 317 T HA 0.281 4.631 4.350 -0.000 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 -1.420 67.457 68.868 0.014 0.000 0.889 317 T HN 0.486 nan 8.240 nan 0.000 0.565 318 I N 3.664 124.243 120.570 0.015 0.000 2.421 318 I HA 0.260 4.430 4.170 -0.000 0.000 0.291 318 I C 0.141 176.278 176.117 0.033 0.000 1.089 318 I CA -0.207 61.105 61.300 0.021 0.000 1.354 318 I CB 0.358 38.373 38.000 0.025 0.000 1.413 318 I HN 0.356 nan 8.210 nan 0.000 0.513 319 V N 5.423 125.353 119.914 0.026 0.000 2.604 319 V HA 0.415 4.535 4.120 -0.000 0.000 0.305 319 V C 0.092 176.197 176.094 0.018 0.000 1.043 319 V CA -0.541 61.773 62.300 0.024 0.000 0.888 319 V CB 2.334 34.160 31.823 0.005 0.000 0.995 319 V HN 0.730 nan 8.190 nan 0.000 0.429 320 T N 5.568 120.144 114.554 0.036 0.000 2.767 320 T HA 0.457 4.807 4.350 -0.000 0.000 0.288 320 T C -0.083 174.564 174.700 -0.088 0.000 0.963 320 T CA -0.367 61.733 62.100 0.000 0.000 1.019 320 T CB 0.572 69.469 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 0.562 4.902 4.340 -0.000 0.000 0.317 321 R C -1.038 175.241 176.300 -0.034 0.000 0.968 321 R CA -0.643 55.404 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 0.539 nan 8.270 nan 0.000 0.448 322 L N 5.808 127.075 121.223 0.073 0.000 2.343 322 L HA 0.490 4.830 4.340 -0.000 0.000 0.278 322 L C -0.903 176.039 176.870 0.121 0.000 0.996 322 L CA -0.806 54.096 54.840 0.103 0.000 0.831 322 L CB 1.790 43.923 42.059 0.123 0.000 1.232 322 L HN 0.487 nan 8.230 nan 0.000 0.413 323 I N 4.618 125.225 120.570 0.062 0.000 2.355 323 I HA 0.485 4.655 4.170 -0.000 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 0.720 38.764 38.000 0.073 0.000 1.316 323 I HN 0.309 nan 8.210 nan 0.000 0.454 324 F N 2.951 122.893 119.950 -0.013 0.000 2.643 324 F HA 0.645 5.172 4.527 -0.000 0.000 0.314 324 F C -0.467 175.325 175.800 -0.014 0.000 1.096 324 F CA -1.354 56.627 58.000 -0.032 0.000 0.953 324 F CB 0.682 39.635 39.000 -0.079 0.000 1.345 324 F HN 0.139 nan 8.300 nan 0.000 0.468 325 N N 1.021 119.850 118.700 0.214 0.000 2.479 325 N HA 0.127 4.867 4.740 -0.000 0.000 0.257 325 N C -0.663 174.952 175.510 0.176 0.000 1.232 325 N CA -0.266 52.857 53.050 0.122 0.000 0.920 325 N CB 0.615 39.162 38.487 0.100 0.000 1.105 325 N HN 0.723 nan 8.380 nan 0.000 0.444 326 Q N 1.287 121.128 119.800 0.069 0.000 2.289 326 Q HA 0.062 4.402 4.340 -0.000 0.000 0.273 326 Q C -0.726 175.310 176.000 0.059 0.000 1.029 326 Q CA 0.106 55.939 55.803 0.050 0.000 0.896 326 Q CB 0.181 28.912 28.738 -0.012 0.000 1.182 326 Q HN 0.332 nan 8.270 nan 0.000 0.385 327 N N 2.750 121.487 118.700 0.061 0.000 2.414 327 N HA 0.005 4.745 4.740 -0.000 0.000 0.256 327 N C 0.077 175.588 175.510 0.002 0.000 1.029 327 N CA -0.029 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 3.301 123.506 120.200 0.009 0.000 2.347 328 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 328 E C 1.047 177.652 176.600 0.008 0.000 1.008 328 E CA 0.648 57.053 56.400 0.009 0.000 0.852 328 E CB -0.019 29.694 29.700 0.022 0.000 0.783 328 E HN 0.537 nan 8.360 nan 0.000 0.505 329 L N 0.200 121.426 121.223 0.005 0.000 2.109 329 L HA 0.067 4.407 4.340 -0.000 0.000 0.207 329 L C 1.327 178.198 176.870 0.002 0.000 1.086 329 L CA 0.737 55.580 54.840 0.005 0.000 0.760 329 L CB 0.227 42.288 42.059 0.003 0.000 0.910 329 L HN 0.166 nan 8.230 nan 0.000 0.437 330 L N 0.512 121.730 121.223 -0.009 0.000 2.514 330 L HA 0.387 4.727 4.340 -0.000 0.000 0.257 330 L C -2.555 174.281 176.870 -0.058 0.000 1.101 330 L CA -1.661 53.169 54.840 -0.018 0.000 0.911 330 L CB 1.456 43.510 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 -1.158 175.879 177.300 -0.438 0.000 1.230 331 P CA 0.088 63.009 63.100 -0.297 0.000 0.776 331 P CB 0.796 32.278 31.700 -0.365 0.000 0.888 332 L N 4.047 125.008 121.223 -0.436 0.000 2.316 332 L HA 0.439 4.779 4.340 -0.000 0.000 0.280 332 L C -0.305 176.343 176.870 -0.370 0.000 1.006 332 L CA -0.767 53.898 54.840 -0.292 0.000 0.836 332 L CB 0.472 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 1.433 121.740 120.300 0.012 0.000 2.458 333 Y HA 0.466 5.016 4.550 -0.000 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 0.837 39.281 38.460 -0.025 0.000 1.314 333 Y HN 0.130 nan 8.280 nan 0.000 0.509 334 V N 2.128 122.107 119.914 0.109 0.000 2.763 334 V HA -0.035 4.085 4.120 -0.000 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 4.607 4.740 -0.000 0.000 0.247 335 N C -0.775 174.725 175.510 -0.015 0.000 1.076 335 N CA 0.691 53.593 53.050 -0.247 0.000 0.688 335 N CB -0.856 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 5.037 4.640 -0.000 0.000 0.250 336 D C 0.560 176.952 176.300 0.152 0.000 1.126 336 D CA -0.396 53.672 54.000 0.114 0.000 0.852 336 D CB 1.234 42.105 40.800 0.118 0.000 1.335 336 D HN 0.076 nan 8.370 nan 0.000 0.518 337 L N 1.941 123.245 121.223 0.135 0.000 2.385 337 L HA 0.336 4.676 4.340 -0.000 0.000 0.281 337 L C 0.331 177.290 176.870 0.149 0.000 1.106 337 L CA -0.529 54.398 54.840 0.146 0.000 0.856 337 L CB 0.137 42.254 42.059 0.096 0.000 1.186 337 L HN 0.140 nan 8.230 nan 0.000 0.453 338 V N -0.728 119.308 119.914 0.203 0.000 3.001 338 V HA 0.622 4.742 4.120 -0.000 0.000 0.314 338 V C -0.950 175.249 176.094 0.174 0.000 1.099 338 V CA -0.815 61.587 62.300 0.170 0.000 0.989 338 V CB 2.642 34.553 31.823 0.146 0.000 1.040 338 V HN 0.492 nan 8.190 nan 0.000 0.434 339 D N 2.956 123.393 120.400 0.061 0.000 2.408 339 D HA 0.517 5.157 4.640 -0.000 0.000 0.261 339 D C -0.450 175.772 176.300 -0.129 0.000 1.190 339 D CA 0.120 54.112 54.000 -0.013 0.000 0.910 339 D CB 1.558 42.344 40.800 -0.022 0.000 1.097 339 D HN 0.598 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 4.377 4.170 -0.000 0.000 0.289 340 I C -0.123 175.876 176.117 -0.198 0.000 1.023 340 I CA -0.446 60.664 61.300 -0.316 0.000 1.350 340 I CB 1.019 38.564 38.000 -0.759 0.000 1.409 340 I HN 0.138 nan 8.210 nan 0.000 0.507 341 W N 7.318 128.598 121.300 -0.033 0.000 2.291 341 W HA 0.324 4.984 4.660 -0.000 0.000 0.312 341 W C -0.765 175.814 176.519 0.100 0.000 1.061 341 W CA -0.471 56.895 57.345 0.035 0.000 1.296 341 W CB 0.861 30.312 29.460 -0.014 0.000 1.223 341 W HN 0.301 nan 8.180 nan 0.000 0.421 342 Y N 4.256 124.732 120.300 0.293 0.000 2.327 342 Y HA 0.192 4.742 4.550 -0.000 0.000 0.325 342 Y C 0.268 176.311 175.900 0.238 0.000 0.999 342 Y CA -1.050 57.166 58.100 0.192 0.000 1.195 342 Y CB 0.863 39.365 38.460 0.070 0.000 1.132 342 Y HN 0.515 nan 8.280 nan 0.000 0.455 343 E N 4.170 124.163 120.200 -0.344 0.000 2.476 343 E HA -0.240 4.110 4.350 -0.000 0.000 0.251 343 E C 1.048 177.621 176.600 -0.046 0.000 1.130 343 E CA 1.409 57.630 56.400 -0.297 0.000 0.736 343 E CB -1.509 27.893 29.700 -0.496 0.000 1.298 343 E HN 1.359 nan 8.360 nan 0.000 0.400 344 G N -0.647 108.202 108.800 0.081 0.000 2.175 344 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.244 344 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.244 344 G C 0.179 175.279 174.900 0.333 0.000 0.982 344 G CA 0.629 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 -0.181 120.384 120.400 0.275 0.000 2.221 345 K HA 0.701 5.021 4.320 -0.000 0.000 0.258 345 K C -0.746 175.699 176.600 -0.259 0.000 0.944 345 K CA -1.009 55.289 56.287 0.018 0.000 0.823 345 K CB 2.495 34.914 32.500 -0.136 0.000 1.113 345 K HN 0.104 nan 8.250 nan 0.000 0.431 346 L N 3.409 124.180 121.223 -0.753 0.000 2.275 346 L HA 0.359 4.699 4.340 -0.000 0.000 0.288 346 L C -1.596 174.839 176.870 -0.725 0.000 1.046 346 L CA -0.100 54.088 54.840 -1.086 0.000 0.805 346 L CB 0.245 41.366 42.059 -1.563 0.000 1.193 346 L HN 0.449 nan 8.230 nan 0.000 0.426 347 Y N 2.853 123.000 120.300 -0.255 0.000 2.350 347 Y HA 0.587 5.137 4.550 -0.000 0.000 0.338 347 Y C 0.176 176.157 175.900 0.134 0.000 0.961 347 Y CA -0.590 57.523 58.100 0.023 0.000 1.100 347 Y CB 2.123 40.707 38.460 0.207 0.000 1.179 347 Y HN 0.515 nan 8.280 nan 0.000 0.454 348 S N 1.717 117.606 115.700 0.314 0.000 2.473 348 S HA 0.885 5.355 4.470 -0.000 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 0.276 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 1.597 110.601 108.800 0.342 0.000 2.435 349 G HA2 0.483 4.443 3.960 -0.000 0.000 0.228 349 G HA3 0.483 4.443 3.960 -0.000 0.000 0.228 349 G C -1.947 173.098 174.900 0.242 0.000 1.198 349 G CA -0.587 44.567 45.100 0.090 0.000 0.948 349 G HN 0.747 nan 8.290 nan 0.000 0.487 350 Y N -0.894 119.335 120.300 -0.119 0.000 2.605 350 Y HA 0.818 5.368 4.550 -0.000 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 1.582 40.003 38.460 -0.064 0.000 1.288 350 Y HN 0.372 nan 8.280 nan 0.000 0.481 351 I N 3.051 123.607 120.570 -0.023 0.000 2.308 351 I HA 0.252 4.422 4.170 -0.000 0.000 0.293 351 I C 0.875 176.857 176.117 -0.224 0.000 1.078 351 I CA -0.025 61.196 61.300 -0.131 0.000 1.292 351 I CB 0.077 38.071 38.000 -0.009 0.000 1.423 351 I HN 1.033 nan 8.210 nan 0.000 0.493 352 A N 4.958 127.468 122.820 -0.517 0.000 1.878 352 A HA 0.011 4.331 4.320 -0.000 0.000 0.213 352 A C 0.823 178.314 177.584 -0.154 0.000 1.192 352 A CA 1.045 52.818 52.037 -0.441 0.000 0.619 352 A CB 0.102 18.451 19.000 -1.084 0.000 0.837 352 A HN 0.615 nan 8.150 nan 0.000 0.446 353 D N -2.292 118.053 120.400 -0.092 0.000 2.559 353 D HA 0.566 5.206 4.640 -0.000 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 42.423 40.800 0.245 0.000 1.442 353 D HN 0.168 nan 8.370 nan 0.000 0.471 354 R N 1.318 122.002 120.500 0.307 0.000 2.508 354 R HA 0.473 4.813 4.340 -0.000 0.000 0.283 354 R C -1.993 174.317 176.300 0.018 0.000 1.120 354 R CA -0.656 55.523 56.100 0.132 0.000 0.958 354 R CB 1.430 31.756 30.300 0.044 0.000 1.215 354 R HN 0.211 nan 8.270 nan 0.000 0.427 355 V N 5.327 125.057 119.914 -0.306 0.000 2.383 355 V HA 0.363 4.482 4.120 -0.000 0.000 0.275 355 V C -0.553 175.358 176.094 -0.305 0.000 1.036 355 V CA -0.432 61.446 62.300 -0.704 0.000 0.889 355 V CB 1.348 32.183 31.823 -1.647 0.000 0.985 355 V HN 0.626 nan 8.190 nan 0.000 0.459 356 K N 5.691 125.998 120.400 -0.155 0.000 2.300 356 K HA 0.347 4.667 4.320 -0.000 0.000 0.264 356 K C 0.164 176.852 176.600 0.148 0.000 1.083 356 K CA -0.173 56.145 56.287 0.053 0.000 0.958 356 K CB 1.133 33.752 32.500 0.199 0.000 1.318 356 K HN 0.901 nan 8.250 nan 0.000 0.448 357 T N -1.737 112.854 114.554 0.062 0.000 2.919 357 T HA 0.303 4.653 4.350 -0.000 0.000 0.282 357 T C 1.131 175.755 174.700 -0.126 0.000 1.020 357 T CA -0.746 61.337 62.100 -0.029 0.000 0.994 357 T CB 1.408 70.215 68.868 -0.101 0.000 1.180 357 T HN 0.379 nan 8.240 nan 0.000 0.566 358 E N -0.242 119.648 120.200 -0.515 0.000 2.112 358 E HA 0.029 4.379 4.350 -0.000 0.000 0.190 358 E C 1.403 177.700 176.600 -0.505 0.000 0.979 358 E CA 0.983 56.998 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 0.735 120.610 119.950 -0.125 0.000 2.188 359 F HA 0.138 4.665 4.527 -0.000 0.000 0.289 359 F C 1.226 176.997 175.800 -0.049 0.000 1.082 359 F CA 0.444 58.398 58.000 -0.076 0.000 1.282 359 F CB -0.157 38.796 39.000 -0.079 0.000 1.060 359 F HN -0.170 nan 8.300 nan 0.000 0.493 360 N N -1.464 117.310 118.700 0.124 0.000 2.577 360 N HA 0.220 4.960 4.740 -0.000 0.000 0.285 360 N C -1.805 173.711 175.510 0.011 0.000 1.309 360 N CA -0.703 52.382 53.050 0.058 0.000 0.798 360 N CB 1.478 39.994 38.487 0.048 0.000 1.463 360 N HN -0.163 nan 8.380 nan 0.000 0.518 361 D N 0.740 121.140 120.400 0.001 0.000 2.505 361 D HA 0.357 4.997 4.640 -0.000 0.000 0.250 361 D C -1.141 175.130 176.300 -0.049 0.000 1.164 361 D CA -0.211 53.776 54.000 -0.023 0.000 0.870 361 D CB 0.861 41.665 40.800 0.006 0.000 1.160 361 D HN 0.376 nan 8.370 nan 0.000 0.549 362 R N 2.191 122.631 120.500 -0.100 0.000 2.832 362 R HA 0.624 4.964 4.340 -0.000 0.000 0.271 362 R C -0.691 175.515 176.300 -0.157 0.000 0.996 362 R CA -0.946 55.080 56.100 -0.123 0.000 0.977 362 R CB 1.849 32.095 30.300 -0.091 0.000 1.168 362 R HN 0.264 nan 8.270 nan 0.000 0.482 363 L N 2.422 123.449 121.223 -0.327 0.000 2.354 363 L HA 0.544 4.884 4.340 -0.000 0.000 0.269 363 L C -0.256 176.391 176.870 -0.372 0.000 1.005 363 L CA -0.586 54.031 54.840 -0.371 0.000 0.819 363 L CB 1.747 43.458 42.059 -0.580 0.000 1.311 363 L HN 0.587 nan 8.230 nan 0.000 0.423 364 I N 2.831 123.296 120.570 -0.175 0.000 2.328 364 I HA 0.252 4.422 4.170 -0.000 0.000 0.287 364 I C -0.774 175.202 176.117 -0.236 0.000 1.012 364 I CA -0.480 60.724 61.300 -0.161 0.000 1.195 364 I CB 1.349 39.291 38.000 -0.098 0.000 1.350 364 I HN 0.369 nan 8.210 nan 0.000 0.464 365 F N 8.371 128.136 119.950 -0.309 0.000 2.415 365 F HA 0.567 5.094 4.527 -0.000 0.000 0.348 365 F C -0.730 174.881 175.800 -0.316 0.000 1.119 365 F CA -0.584 57.256 58.000 -0.266 0.000 1.069 365 F CB 1.094 40.089 39.000 -0.009 0.000 1.124 365 F HN 0.041 nan 8.300 nan 0.000 0.472 366 V N 6.488 125.700 119.914 -1.170 0.000 2.350 366 V HA 0.186 4.306 4.120 -0.000 0.000 0.285 366 V C -0.121 175.372 176.094 -1.000 0.000 1.014 366 V CA -0.946 60.772 62.300 -0.970 0.000 0.831 366 V CB 1.218 32.526 31.823 -0.859 0.000 1.000 366 V HN 0.771 nan 8.190 nan 0.000 0.433 367 E N 2.955 122.679 120.200 -0.793 0.000 2.292 367 E HA 0.074 4.424 4.350 -0.000 0.000 0.265 367 E C 0.783 177.300 176.600 -0.139 0.000 1.093 367 E CA -0.134 56.031 56.400 -0.391 0.000 0.922 367 E CB 0.774 30.437 29.700 -0.062 0.000 1.001 367 E HN 0.749 nan 8.360 nan 0.000 0.444 368 S N 3.508 119.182 115.700 -0.045 0.000 2.507 368 S HA 0.030 4.500 4.470 -0.000 0.000 0.235 368 S C 1.116 175.732 174.600 0.028 0.000 0.988 368 S CA 0.307 58.529 58.200 0.037 0.000 0.944 368 S CB -0.278 62.963 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 -0.000 0.000 0.254 369 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.254 369 G C -0.186 174.726 174.900 0.020 0.000 1.199 369 G CA 0.070 45.185 45.100 0.025 0.000 0.941 369 G HN 0.384 nan 8.290 nan 0.000 0.569 370 D N -0.688 119.720 120.400 0.015 0.000 2.708 370 D HA -0.150 4.490 4.640 -0.000 0.000 0.236 370 D C 1.291 177.595 176.300 0.007 0.000 1.146 370 D CA 1.884 55.890 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 0.778 nan 8.370 nan 0.000 0.428 371 K N -0.448 119.955 120.400 0.005 0.000 2.007 371 K HA 0.019 4.339 4.320 -0.000 0.000 0.206 371 K C -0.831 175.767 176.600 -0.004 0.000 1.047 371 K CA 0.766 57.050 56.287 -0.004 0.000 0.937 371 K CB -0.189 32.303 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