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 2x54_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 4.964 4.340 0.003 0.000 0.272 2 L C 0.109 176.815 176.870 -0.274 0.000 1.020 2 L CA 0.010 54.627 54.840 -0.372 0.000 0.812 2 L CB 1.638 43.277 42.059 -0.701 0.000 1.264 2 L HN 0.704 nan 8.230 nan 0.000 0.439 3 E N 1.502 121.549 120.200 -0.255 0.000 2.283 3 E HA 0.578 4.929 4.350 0.003 0.000 0.278 3 E C -0.659 175.844 176.600 -0.162 0.000 1.027 3 E CA -0.339 55.961 56.400 -0.167 0.000 0.843 3 E CB 1.867 31.493 29.700 -0.123 0.000 1.062 3 E HN 0.580 nan 8.360 nan 0.000 0.401 4 A N 3.663 126.415 122.820 -0.113 0.000 2.374 4 A HA 0.489 4.811 4.320 0.003 0.000 0.305 4 A C -0.654 176.881 177.584 -0.083 0.000 1.053 4 A CA -0.902 51.087 52.037 -0.081 0.000 0.726 4 A CB 0.842 19.802 19.000 -0.068 0.000 1.229 4 A HN 0.434 nan 8.150 nan 0.000 0.431 5 N N 1.157 119.811 118.700 -0.076 0.000 2.437 5 N HA 0.459 5.200 4.740 0.003 0.000 0.259 5 N C -0.954 174.383 175.510 -0.289 0.000 0.983 5 N CA -0.183 52.739 53.050 -0.213 0.000 0.937 5 N CB 1.782 40.156 38.487 -0.189 0.000 1.122 5 N HN 0.317 nan 8.380 nan 0.000 0.499 6 V N 4.031 123.739 119.914 -0.342 0.000 2.350 6 V HA 0.396 4.517 4.120 0.003 0.000 0.276 6 V C -0.644 175.259 176.094 -0.318 0.000 1.028 6 V CA -0.572 61.594 62.300 -0.224 0.000 0.860 6 V CB -0.305 31.457 31.823 -0.103 0.000 0.990 6 V HN 0.464 nan 8.190 nan 0.000 0.453 7 Y N 1.317 121.606 120.300 -0.018 0.000 2.549 7 Y HA 0.464 5.015 4.550 0.003 0.000 0.339 7 Y C 0.577 176.439 175.900 -0.065 0.000 1.053 7 Y CA -1.026 57.076 58.100 0.004 0.000 1.105 7 Y CB 1.116 39.623 38.460 0.078 0.000 1.258 7 Y HN 0.496 nan 8.280 nan 0.000 0.478 8 D N 0.971 121.471 120.400 0.166 0.000 2.344 8 D HA -0.066 4.575 4.640 0.003 0.000 0.244 8 D C -0.126 176.195 176.300 0.036 0.000 1.134 8 D CA -0.127 53.923 54.000 0.084 0.000 0.930 8 D CB 0.680 41.541 40.800 0.101 0.000 1.175 8 D HN 0.610 nan 8.370 nan 0.000 0.437 9 N N 1.514 120.220 118.700 0.010 0.000 2.131 9 N HA -0.174 4.568 4.740 0.003 0.000 0.276 9 N C -0.459 175.153 175.510 0.171 0.000 1.295 9 N CA 0.196 53.248 53.050 0.004 0.000 0.818 9 N CB 0.179 38.690 38.487 0.040 0.000 1.049 9 N HN 0.182 nan 8.380 nan 0.000 0.484 10 F N 2.709 122.728 119.950 0.116 0.000 2.678 10 F HA 0.081 4.609 4.527 0.003 0.000 0.358 10 F C 0.912 176.813 175.800 0.168 0.000 1.256 10 F CA -1.004 57.039 58.000 0.071 0.000 1.278 10 F CB -1.513 37.504 39.000 0.029 0.000 1.681 10 F HN 0.388 nan 8.300 nan 0.000 0.661 11 N N 3.904 122.865 118.700 0.435 0.000 2.434 11 N HA 0.044 4.785 4.740 0.003 0.000 0.268 11 N C -1.770 173.947 175.510 0.345 0.000 1.256 11 N CA -1.428 51.812 53.050 0.316 0.000 0.914 11 N CB 0.888 39.527 38.487 0.254 0.000 1.088 11 N HN 0.031 nan 8.380 nan 0.000 0.478 12 P HA 0.032 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 0.583 63.765 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 -1.581 117.193 118.700 0.123 0.000 2.459 13 N HA -0.128 4.614 4.740 0.003 0.000 0.181 13 N C 1.249 176.828 175.510 0.115 0.000 1.046 13 N CA 0.855 53.962 53.050 0.094 0.000 0.904 13 N CB -0.515 38.025 38.487 0.088 0.000 0.964 13 N HN 0.310 nan 8.380 nan 0.000 0.444 14 Y N -0.915 119.381 120.300 -0.007 0.000 2.569 14 Y HA 0.125 4.676 4.550 0.003 0.000 0.278 14 Y C 1.366 177.153 175.900 -0.188 0.000 1.130 14 Y CA 0.380 58.400 58.100 -0.133 0.000 1.280 14 Y CB -0.226 38.094 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 4.436 4.550 0.003 0.000 0.293 15 Y C 2.099 177.994 175.900 -0.009 0.000 1.133 15 Y CA 1.135 59.283 58.100 0.079 0.000 1.283 15 Y CB -0.369 38.179 38.460 0.146 0.000 1.001 15 Y HN 0.200 nan 8.280 nan 0.000 0.555 16 N N 0.946 119.685 118.700 0.066 0.000 2.459 16 N HA -0.062 4.680 4.740 0.003 0.000 0.181 16 N C -0.048 175.461 175.510 -0.002 0.000 1.046 16 N CA 0.306 53.358 53.050 0.004 0.000 0.904 16 N CB -0.273 38.206 38.487 -0.014 0.000 0.964 16 N HN 0.209 nan 8.380 nan 0.000 0.444 17 I N 0.924 121.470 120.570 -0.039 0.000 2.598 17 I HA -0.040 4.132 4.170 0.003 0.000 0.284 17 I C 0.424 176.536 176.117 -0.007 0.000 1.140 17 I CA 0.160 61.428 61.300 -0.052 0.000 1.420 17 I CB 0.682 38.607 38.000 -0.125 0.000 1.387 17 I HN -0.104 nan 8.210 nan 0.000 0.553 18 S N 4.856 120.565 115.700 0.015 0.000 3.513 18 S HA 0.033 4.505 4.470 0.003 0.000 0.209 18 S C 0.804 175.430 174.600 0.043 0.000 1.446 18 S CA -0.511 57.719 58.200 0.049 0.000 1.150 18 S CB -0.527 62.700 63.200 0.045 0.000 1.266 18 S HN 0.746 nan 8.310 nan 0.000 0.502 19 D N 0.130 120.555 120.400 0.043 0.000 2.417 19 D HA -0.019 4.622 4.640 0.003 0.000 0.207 19 D C 0.366 176.703 176.300 0.063 0.000 1.075 19 D CA -0.432 53.584 54.000 0.027 0.000 0.851 19 D CB -0.109 40.683 40.800 -0.012 0.000 0.976 19 D HN 0.426 nan 8.370 nan 0.000 0.505 20 F N 2.760 122.694 119.950 -0.025 0.000 2.557 20 F HA 0.192 4.721 4.527 0.002 0.000 0.384 20 F C 0.342 176.139 175.800 -0.006 0.000 1.057 20 F CA -0.423 57.569 58.000 -0.012 0.000 1.169 20 F CB 0.885 39.885 39.000 -0.001 0.000 1.070 20 F HN -0.263 nan 8.300 nan 0.000 0.554 21 S N 8.499 123.829 115.700 -0.617 0.000 2.422 21 S HA 0.309 4.780 4.470 0.003 0.000 0.283 21 S C 0.245 174.337 174.600 -0.847 0.000 1.163 21 S CA -1.013 56.867 58.200 -0.533 0.000 1.054 21 S CB -0.231 62.783 63.200 -0.309 0.000 0.967 21 S HN 0.602 nan 8.310 nan 0.000 0.499 22 M N 6.032 125.324 119.600 -0.514 0.000 2.245 22 M HA 0.192 4.674 4.480 0.003 0.000 0.330 22 M C -1.369 174.820 176.300 -0.185 0.000 1.098 22 M CA -1.824 53.300 55.300 -0.293 0.000 1.172 22 M CB -0.369 32.200 32.600 -0.052 0.000 1.467 22 M HN 0.365 nan 8.290 nan 0.000 0.454 23 P HA -0.167 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 1.330 64.400 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 -1.108 117.572 118.700 -0.034 0.000 2.270 24 N HA -0.070 4.672 4.740 0.003 0.000 0.181 24 N C 1.482 176.968 175.510 -0.039 0.000 1.016 24 N CA 2.078 55.112 53.050 -0.027 0.000 0.870 24 N CB -0.656 37.823 38.487 -0.014 0.000 0.979 24 N HN 0.267 nan 8.380 nan 0.000 0.431 25 G N 0.160 108.924 108.800 -0.061 0.000 2.901 25 G HA2 -0.195 3.766 3.960 0.003 0.000 0.194 25 G HA3 -0.195 3.766 3.960 0.003 0.000 0.194 25 G C -0.141 174.717 174.900 -0.071 0.000 1.020 25 G CA -0.052 45.008 45.100 -0.067 0.000 0.787 25 G HN 0.508 nan 8.290 nan 0.000 0.477 26 K N 1.349 121.717 120.400 -0.054 0.000 2.518 26 K HA 0.241 4.563 4.320 0.003 0.000 0.276 26 K C -0.299 176.270 176.600 -0.051 0.000 0.974 26 K CA 0.301 56.566 56.287 -0.037 0.000 0.986 26 K CB 0.246 32.738 32.500 -0.013 0.000 0.901 26 K HN -0.010 nan 8.250 nan 0.000 0.497 27 K N 3.904 124.290 120.400 -0.024 0.000 2.263 27 K HA 0.234 4.555 4.320 0.003 0.000 0.272 27 K C -0.422 176.204 176.600 0.044 0.000 1.033 27 K CA -0.419 55.861 56.287 -0.010 0.000 0.884 27 K CB 1.491 33.983 32.500 -0.012 0.000 1.107 27 K HN 0.571 nan 8.250 nan 0.000 0.460 28 E N 1.642 121.910 120.200 0.113 0.000 2.393 28 E HA 0.319 4.671 4.350 0.003 0.000 0.265 28 E C -0.422 176.298 176.600 0.200 0.000 0.941 28 E CA -0.898 55.597 56.400 0.159 0.000 0.801 28 E CB 2.003 31.816 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 4.387 4.320 0.003 0.000 0.265 29 K C 0.194 176.872 176.600 0.130 0.000 0.982 29 K CA 0.298 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 0.742 121.318 120.500 0.127 0.000 2.401 30 R HA 0.062 4.404 4.340 0.003 0.000 0.299 30 R C 0.519 176.853 176.300 0.056 0.000 1.064 30 R CA -0.237 55.899 56.100 0.060 0.000 1.000 30 R CB 0.624 30.957 30.300 0.054 0.000 0.973 30 R HN 0.696 nan 8.270 nan 0.000 0.438 31 G N 2.873 111.522 108.800 -0.252 0.000 2.539 31 G HA2 0.213 4.175 3.960 0.003 0.000 0.258 31 G HA3 0.213 4.175 3.960 0.003 0.000 0.258 31 G C 0.078 174.843 174.900 -0.226 0.000 1.202 31 G CA -0.769 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 2.277 123.210 121.223 -0.482 0.000 2.483 32 L HA 0.172 4.513 4.340 0.003 0.000 0.276 32 L C -1.131 175.599 176.870 -0.233 0.000 1.213 32 L CA -1.228 53.258 54.840 -0.591 0.000 0.843 32 L CB 0.525 42.074 42.059 -0.849 0.000 1.107 32 L HN 0.419 nan 8.230 nan 0.000 0.487 33 P HA 0.221 nan 4.420 nan 0.000 0.279 33 P C -0.757 176.698 177.300 0.259 0.000 1.282 33 P CA -0.546 62.657 63.100 0.171 0.000 0.788 33 P CB 0.638 32.520 31.700 0.303 0.000 1.139 34 I N -3.246 117.465 120.570 0.235 0.000 2.581 34 I HA 0.434 4.606 4.170 0.003 0.000 0.288 34 I C -2.479 173.738 176.117 0.166 0.000 1.047 34 I CA -2.879 58.546 61.300 0.209 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 -0.071 177.134 177.300 -0.158 0.000 1.205 35 P CA -0.329 62.512 63.100 -0.431 0.000 0.765 35 P CB 0.499 31.851 31.700 -0.581 0.000 0.828 36 K N 2.584 122.921 120.400 -0.105 0.000 2.280 36 K HA 0.114 4.436 4.320 0.003 0.000 0.202 36 K C 0.379 176.944 176.600 -0.059 0.000 1.047 36 K CA 0.755 57.018 56.287 -0.040 0.000 0.942 36 K CB 0.068 32.564 32.500 -0.006 0.000 0.739 36 K HN 0.398 nan 8.250 nan 0.000 0.457 37 A N 1.250 124.010 122.820 -0.101 0.000 2.540 37 A HA 0.502 4.823 4.320 0.003 0.000 0.297 37 A C -1.658 175.856 177.584 -0.117 0.000 1.056 37 A CA -1.011 50.974 52.037 -0.086 0.000 0.700 37 A CB 1.528 20.492 19.000 -0.061 0.000 1.280 37 A HN 0.223 nan 8.150 nan 0.000 0.398 38 R N 1.251 121.695 120.500 -0.092 0.000 2.207 38 R HA 0.638 4.980 4.340 0.003 0.000 0.334 38 R C -0.196 176.061 176.300 -0.071 0.000 1.013 38 R CA 0.253 56.298 56.100 -0.092 0.000 0.858 38 R CB -0.092 30.164 30.300 -0.074 0.000 1.094 38 R HN 1.401 nan 8.270 nan 0.000 0.457 39 C N 3.121 122.377 119.300 -0.074 0.000 3.119 39 C HA 0.732 5.194 4.460 0.003 0.000 0.359 39 C C -1.373 173.579 174.990 -0.062 0.000 1.486 39 C CA -0.847 58.136 59.018 -0.058 0.000 1.556 39 C CB 2.157 29.867 27.740 -0.050 0.000 2.063 39 C HN 0.807 nan 8.230 nan 0.000 0.454 40 Q N 1.347 121.115 119.800 -0.052 0.000 2.310 40 Q HA 0.508 4.850 4.340 0.003 0.000 0.270 40 Q C -0.849 175.124 176.000 -0.045 0.000 1.025 40 Q CA -0.425 55.342 55.803 -0.060 0.000 0.772 40 Q CB 1.345 30.054 28.738 -0.048 0.000 1.253 40 Q HN 0.918 nan 8.270 nan 0.000 0.450 41 V N 5.189 125.056 119.914 -0.078 0.000 2.479 41 V HA 0.326 4.447 4.120 0.003 0.000 0.281 41 V C -0.569 175.569 176.094 0.072 0.000 1.031 41 V CA -0.103 62.164 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 3.405 124.076 120.570 0.168 0.000 2.686 42 I HA 0.546 4.718 4.170 0.003 0.000 0.295 42 I C -0.008 176.179 176.117 0.118 0.000 1.114 42 I CA -0.805 60.615 61.300 0.201 0.000 1.038 42 I CB 1.731 39.768 38.000 0.062 0.000 1.238 42 I HN 0.688 nan 8.210 nan 0.000 0.420 43 N N 3.376 122.028 118.700 -0.081 0.000 2.699 43 N HA -0.216 4.526 4.740 0.003 0.000 0.257 43 N C -1.666 173.785 175.510 -0.097 0.000 1.077 43 N CA 0.669 53.615 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 -0.395 119.855 120.300 -0.083 0.000 2.446 44 Y HA 0.721 5.272 4.550 0.003 0.000 0.338 44 Y C 0.139 175.979 175.900 -0.100 0.000 1.055 44 Y CA -1.263 56.785 58.100 -0.086 0.000 1.101 44 Y CB 1.206 39.615 38.460 -0.086 0.000 1.221 44 Y HN 0.160 nan 8.280 nan 0.000 0.460 45 E N 4.000 124.236 120.200 0.061 0.000 2.518 45 E HA 0.388 4.739 4.350 0.003 0.000 0.240 45 E C -2.121 174.407 176.600 -0.120 0.000 0.996 45 E CA -0.408 55.942 56.400 -0.083 0.000 0.768 45 E CB 0.589 30.257 29.700 -0.054 0.000 1.329 45 E HN 0.885 nan 8.360 nan 0.000 0.408 46 L N 4.256 125.405 121.223 -0.124 0.000 2.294 46 L HA 0.514 4.855 4.340 0.003 0.000 0.283 46 L C -0.545 176.295 176.870 -0.050 0.000 1.015 46 L CA -0.878 53.956 54.840 -0.009 0.000 0.831 46 L CB 0.726 42.878 42.059 0.155 0.000 1.217 46 L HN 0.429 nan 8.230 nan 0.000 0.420 47 W N 1.738 123.214 121.300 0.294 0.000 2.183 47 W HA 0.251 4.913 4.660 0.003 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 0.265 0.000 1.324 47 W CB 0.939 30.551 29.460 0.253 0.000 1.144 47 W HN 0.535 nan 8.180 nan 0.000 0.622 48 E N -0.578 119.875 120.200 0.421 0.000 2.140 48 E HA -0.123 4.228 4.350 0.003 0.000 0.191 48 E C 1.716 178.444 176.600 0.214 0.000 0.973 48 E CA 1.676 58.211 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 -4.625 110.102 114.554 0.288 0.000 2.954 49 T HA 0.269 4.621 4.350 0.003 0.000 0.252 49 T C 1.186 176.166 174.700 0.466 0.000 0.983 49 T CA 0.375 62.660 62.100 0.307 0.000 0.941 49 T CB 0.952 69.949 68.868 0.215 0.000 1.141 49 T HN 0.213 nan 8.240 nan 0.000 0.500 50 G N 1.235 110.253 108.800 0.365 0.000 2.289 50 G HA2 -0.315 3.647 3.960 0.003 0.000 0.280 50 G HA3 -0.315 3.647 3.960 0.003 0.000 0.280 50 G C 0.103 174.941 174.900 -0.103 0.000 1.089 50 G CA 0.350 45.553 45.100 0.170 0.000 0.939 50 G HN 0.585 nan 8.290 nan 0.000 0.499 51 Y N -0.551 119.638 120.300 -0.184 0.000 2.200 51 Y HA 0.245 4.797 4.550 0.002 0.000 0.290 51 Y C 2.358 178.019 175.900 -0.397 0.000 1.137 51 Y CA 2.554 60.499 58.100 -0.259 0.000 1.163 51 Y CB 0.021 38.390 38.460 -0.152 0.000 0.988 51 Y HN 0.396 nan 8.280 nan 0.000 0.518 52 L N -2.521 118.436 121.223 -0.443 0.000 2.641 52 L HA 0.274 4.616 4.340 0.003 0.000 0.207 52 L C -0.854 175.539 176.870 -0.795 0.000 1.049 52 L CA 0.178 54.609 54.840 -0.682 0.000 0.866 52 L CB 0.022 41.664 42.059 -0.695 0.000 1.264 52 L HN -0.055 nan 8.230 nan 0.000 0.483 53 Y N -0.423 119.473 120.300 -0.674 0.000 2.528 53 Y HA 0.530 5.082 4.550 0.003 0.000 0.335 53 Y C 0.380 176.039 175.900 -0.402 0.000 1.093 53 Y CA -1.071 56.709 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 4.819 4.350 0.003 0.000 0.285 54 T C -0.002 174.867 174.700 0.282 0.000 0.984 54 T CA -1.000 61.186 62.100 0.143 0.000 1.049 54 T CB 1.009 69.928 68.868 0.086 0.000 0.947 54 T HN 0.537 nan 8.240 nan 0.000 0.472 55 S N 2.272 118.151 115.700 0.299 0.000 2.579 55 S HA 0.513 4.985 4.470 0.003 0.000 0.275 55 S C 0.362 174.974 174.600 0.021 0.000 1.345 55 S CA -0.779 57.522 58.200 0.170 0.000 1.031 55 S CB 0.376 63.467 63.200 -0.182 0.000 0.892 55 S HN 1.087 nan 8.310 nan 0.000 0.529 56 S N 0.124 115.828 115.700 0.006 0.000 2.614 56 S HA 0.800 5.272 4.470 0.003 0.000 0.275 56 S C -0.931 173.667 174.600 -0.003 0.000 1.161 56 S CA -0.845 57.355 58.200 -0.001 0.000 0.969 56 S CB 1.541 64.762 63.200 0.035 0.000 1.059 56 S HN 1.054 nan 8.310 nan 0.000 0.482 57 A N 2.244 125.058 122.820 -0.009 0.000 2.547 57 A HA 0.789 5.110 4.320 0.003 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 1.308 20.329 19.000 0.036 0.000 1.282 57 A HN 0.806 nan 8.150 nan 0.000 0.400 58 T N 2.202 116.774 114.554 0.029 0.000 2.856 58 T HA 0.578 4.929 4.350 0.003 0.000 0.292 58 T C -0.185 174.526 174.700 0.019 0.000 0.980 58 T CA 0.161 62.271 62.100 0.017 0.000 1.091 58 T CB 0.231 69.105 68.868 0.010 0.000 0.936 58 T HN 0.437 nan 8.240 nan 0.000 0.503 59 L N 2.079 123.305 121.223 0.006 0.000 2.354 59 L HA 0.396 4.738 4.340 0.003 0.000 0.269 59 L C 1.909 178.775 176.870 -0.007 0.000 1.005 59 L CA -0.905 53.933 54.840 -0.002 0.000 0.819 59 L CB 1.911 43.965 42.059 -0.009 0.000 1.311 59 L HN 0.836 nan 8.230 nan 0.000 0.423 60 T N -1.344 113.203 114.554 -0.012 0.000 2.746 60 T HA -0.085 4.266 4.350 0.003 0.000 0.267 60 T C 0.819 175.510 174.700 -0.016 0.000 1.039 60 T CA 0.726 62.817 62.100 -0.014 0.000 1.142 60 T CB -0.011 68.846 68.868 -0.018 0.000 0.866 60 T HN 0.213 nan 8.240 nan 0.000 0.444 61 V N 2.905 122.807 119.914 -0.021 0.000 2.834 61 V HA 0.439 4.560 4.120 0.003 0.000 0.301 61 V C 0.572 176.657 176.094 -0.015 0.000 1.066 61 V CA -0.451 61.836 62.300 -0.021 0.000 1.052 61 V CB 1.321 33.127 31.823 -0.029 0.000 1.021 61 V HN 0.729 nan 8.190 nan 0.000 0.480 62 S N 6.146 121.839 115.700 -0.013 0.000 3.919 62 S HA 0.260 4.731 4.470 0.003 0.000 0.245 62 S C -0.218 174.377 174.600 -0.008 0.000 1.344 62 S CA -0.278 57.916 58.200 -0.009 0.000 0.896 62 S CB -0.319 62.877 63.200 -0.007 0.000 1.557 62 S HN 1.242 nan 8.310 nan 0.000 0.468 63 V N 0.880 120.789 119.914 -0.008 0.000 2.963 63 V HA 0.515 4.636 4.120 0.003 0.000 0.306 63 V C -0.004 176.089 176.094 -0.001 0.000 1.077 63 V CA -0.702 61.595 62.300 -0.006 0.000 1.124 63 V CB 0.380 32.201 31.823 -0.004 0.000 0.987 63 V HN 0.894 nan 8.190 nan 0.000 0.487 64 E N 2.172 122.372 120.200 0.000 0.000 2.320 64 E HA 0.659 5.011 4.350 0.003 0.000 0.264 64 E C -1.089 175.513 176.600 0.004 0.000 0.923 64 E CA -1.217 55.184 56.400 0.002 0.000 0.796 64 E CB 2.015 31.716 29.700 0.002 0.000 1.262 64 E HN 0.543 nan 8.360 nan 0.000 0.428 65 V N 1.751 121.668 119.914 0.004 0.000 2.557 65 V HA 0.252 4.374 4.120 0.003 0.000 0.301 65 V C 1.318 177.414 176.094 0.003 0.000 1.026 65 V CA 1.781 64.084 62.300 0.005 0.000 1.137 65 V CB -0.178 31.648 31.823 0.004 0.000 0.917 65 V HN 1.076 nan 8.190 nan 0.000 0.484 66 G N 3.834 112.634 108.800 0.001 0.000 2.339 66 G HA2 -0.173 3.789 3.960 0.003 0.000 0.209 66 G HA3 -0.173 3.789 3.960 0.003 0.000 0.209 66 G C -0.075 174.814 174.900 -0.018 0.000 1.015 66 G CA -0.108 44.988 45.100 -0.006 0.000 0.635 66 G HN 0.664 nan 8.290 nan 0.000 0.499 67 D N 1.880 122.273 120.400 -0.012 0.000 2.449 67 D HA 0.390 5.031 4.640 0.003 0.000 0.236 67 D C 0.888 177.167 176.300 -0.034 0.000 1.149 67 D CA 0.283 54.269 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 0.263 nan 8.370 nan 0.000 0.446 68 I N 1.743 122.253 120.570 -0.100 0.000 2.331 68 I HA 0.175 4.346 4.170 0.003 0.000 0.292 68 I C 0.069 176.236 176.117 0.083 0.000 0.998 68 I CA -0.741 60.502 61.300 -0.094 0.000 1.267 68 I CB 0.979 38.635 38.000 -0.574 0.000 1.386 68 I HN -0.025 nan 8.210 nan 0.000 0.476 69 V N 6.651 126.658 119.914 0.156 0.000 2.347 69 V HA 0.298 4.419 4.120 0.003 0.000 0.280 69 V C 0.226 176.460 176.094 0.233 0.000 1.021 69 V CA -0.666 61.743 62.300 0.181 0.000 0.847 69 V CB 1.490 33.408 31.823 0.159 0.000 0.990 69 V HN 0.738 nan 8.190 nan 0.000 0.444 70 Q N 4.959 124.892 119.800 0.222 0.000 2.431 70 Q HA 0.495 4.836 4.340 0.003 0.000 0.249 70 Q C -1.062 175.013 176.000 0.125 0.000 1.025 70 Q CA -0.589 55.336 55.803 0.204 0.000 0.835 70 Q CB 1.035 29.970 28.738 0.328 0.000 1.207 70 Q HN 0.727 nan 8.270 nan 0.000 0.490 71 I N 4.998 125.641 120.570 0.122 0.000 2.352 71 I HA 0.154 4.325 4.170 0.003 0.000 0.290 71 I C -0.345 175.768 176.117 -0.006 0.000 1.036 71 I CA -0.080 61.227 61.300 0.013 0.000 1.336 71 I CB 0.753 38.769 38.000 0.027 0.000 1.407 71 I HN 0.471 nan 8.210 nan 0.000 0.497 72 L N 6.768 127.908 121.223 -0.139 0.000 2.325 72 L HA 0.555 4.897 4.340 0.003 0.000 0.279 72 L C -0.859 175.845 176.870 -0.275 0.000 1.054 72 L CA -0.414 54.381 54.840 -0.074 0.000 0.804 72 L CB 0.716 42.751 42.059 -0.040 0.000 1.200 72 L HN 0.366 nan 8.230 nan 0.000 0.436 73 F N 1.798 121.738 119.950 -0.017 0.000 2.529 73 F HA 0.384 4.913 4.527 0.003 0.000 0.320 73 F C -1.696 174.097 175.800 -0.012 0.000 1.118 73 F CA -1.608 56.380 58.000 -0.020 0.000 0.915 73 F CB 1.736 40.725 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 -1.009 176.338 177.300 0.078 0.000 1.686 74 P CA 0.338 63.488 63.100 0.083 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 4.888 4.350 0.003 0.000 0.273 75 E C -0.970 175.638 176.600 0.013 0.000 0.935 75 E CA -1.338 55.085 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 -1.031 118.871 119.914 -0.020 0.000 2.555 76 V HA 0.658 4.779 4.120 0.003 0.000 0.302 76 V C -0.471 175.578 176.094 -0.076 0.000 1.038 76 V CA -0.919 61.360 62.300 -0.035 0.000 0.887 76 V CB 1.484 33.296 31.823 -0.019 0.000 0.991 76 V HN 0.545 nan 8.190 nan 0.000 0.434 77 V N 5.909 125.771 119.914 -0.086 0.000 2.370 77 V HA 0.513 4.634 4.120 0.003 0.000 0.283 77 V C -2.257 173.779 176.094 -0.097 0.000 1.023 77 V CA -1.409 60.821 62.300 -0.117 0.000 0.857 77 V CB 1.918 33.661 31.823 -0.134 0.000 0.985 77 V HN 0.933 nan 8.190 nan 0.000 0.443 78 P HA 0.454 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 -0.444 62.618 63.100 -0.063 0.000 0.801 78 P CB 1.113 32.788 31.700 -0.043 0.000 0.920 79 I N -0.678 119.849 120.570 -0.072 0.000 2.392 79 I HA 0.506 4.678 4.170 0.003 0.000 0.295 79 I C 0.095 176.222 176.117 0.017 0.000 0.985 79 I CA -0.772 60.501 61.300 -0.044 0.000 1.221 79 I CB 1.410 39.319 38.000 -0.153 0.000 1.366 79 I HN 0.169 nan 8.210 nan 0.000 0.467 80 E N 4.729 125.000 120.200 0.119 0.000 1.963 80 E HA 0.096 4.447 4.350 0.003 0.000 0.274 80 E C 0.586 177.380 176.600 0.323 0.000 1.061 80 E CA -0.091 56.425 56.400 0.192 0.000 0.847 80 E CB 0.674 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 2.777 123.093 120.200 0.193 0.000 2.230 81 E HA 0.068 4.419 4.350 0.003 0.000 0.192 81 E C 0.276 176.952 176.600 0.127 0.000 0.987 81 E CA 0.157 56.713 56.400 0.260 0.000 0.841 81 E CB 0.419 30.245 29.700 0.209 0.000 0.783 81 E HN 0.233 nan 8.360 nan 0.000 0.481 82 A N 0.902 123.605 122.820 -0.195 0.000 2.527 82 A HA 0.338 4.659 4.320 0.003 0.000 0.293 82 A C 0.463 177.555 177.584 -0.820 0.000 1.117 82 A CA -0.739 50.923 52.037 -0.624 0.000 0.723 82 A CB 1.367 20.166 19.000 -0.335 0.000 1.313 82 A HN 0.135 nan 8.150 nan 0.000 0.411 83 L N 0.745 121.306 121.223 -1.103 0.000 2.034 83 L HA -0.201 4.140 4.340 0.003 0.000 0.217 83 L C 1.599 178.250 176.870 -0.365 0.000 1.077 83 L CA 3.330 57.650 54.840 -0.868 0.000 0.769 83 L CB -0.878 40.840 42.059 -0.570 0.000 0.890 83 L HN 0.950 nan 8.230 nan 0.000 0.435 84 G N -1.447 107.191 108.800 -0.269 0.000 2.743 84 G HA2 -0.044 3.918 3.960 0.003 0.000 0.206 84 G HA3 -0.044 3.918 3.960 0.003 0.000 0.206 84 G C 0.783 175.619 174.900 -0.107 0.000 1.115 84 G CA -0.322 44.694 45.100 -0.141 0.000 0.782 84 G HN 0.145 nan 8.290 nan 0.000 0.524 85 K N 1.440 121.760 120.400 -0.134 0.000 2.349 85 K HA 0.243 4.564 4.320 0.003 0.000 0.289 85 K C -0.755 175.815 176.600 -0.050 0.000 1.064 85 K CA 0.076 56.312 56.287 -0.087 0.000 0.947 85 K CB 0.407 32.851 32.500 -0.094 0.000 1.007 85 K HN 0.002 nan 8.250 nan 0.000 0.478 86 K N 4.138 124.521 120.400 -0.028 0.000 2.323 86 K HA 0.165 4.487 4.320 0.003 0.000 0.259 86 K C -0.849 175.738 176.600 -0.021 0.000 0.947 86 K CA -0.658 55.622 56.287 -0.012 0.000 0.819 86 K CB 1.375 33.872 32.500 -0.004 0.000 1.109 86 K HN 0.511 nan 8.250 nan 0.000 0.429 87 K N 2.261 122.642 120.400 -0.032 0.000 2.207 87 K HA 0.288 4.609 4.320 0.003 0.000 0.255 87 K C -0.634 175.936 176.600 -0.051 0.000 0.941 87 K CA -0.967 55.297 56.287 -0.039 0.000 0.825 87 K CB 1.424 33.905 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 0.087 4.409 4.320 0.003 0.000 0.285 88 K C -1.012 175.576 176.600 -0.021 0.000 1.073 88 K CA -0.265 56.010 56.287 -0.021 0.000 0.996 88 K CB -0.190 32.309 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 0.466 4.808 4.340 0.003 0.000 0.278 89 L C -0.987 175.870 176.870 -0.022 0.000 1.005 89 L CA -0.464 54.350 54.840 -0.044 0.000 0.818 89 L CB 1.506 43.487 42.059 -0.131 0.000 1.259 89 L HN 0.679 nan 8.230 nan 0.000 0.418 90 N N 3.770 122.480 118.700 0.016 0.000 2.514 90 N HA 0.153 4.895 4.740 0.003 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 1.831 40.353 38.487 0.057 0.000 1.106 90 N HN 0.454 nan 8.380 nan 0.000 0.461 91 L N 2.523 123.764 121.223 0.029 0.000 2.477 91 L HA 0.109 4.450 4.340 0.003 0.000 0.272 91 L C -0.326 176.624 176.870 0.134 0.000 1.157 91 L CA 0.774 55.623 54.840 0.015 0.000 0.889 91 L CB -0.199 41.811 42.059 -0.081 0.000 1.158 91 L HN 0.405 nan 8.230 nan 0.000 0.473 92 D N 4.829 125.285 120.400 0.094 0.000 2.732 92 D HA 0.507 5.149 4.640 0.003 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 2.092 121.779 119.600 0.146 0.000 1.999 93 M HA 0.310 4.792 4.480 0.003 0.000 0.299 93 M C -1.205 174.999 176.300 -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 4.604 4.120 0.003 0.000 0.279 94 V C -0.904 175.055 176.094 -0.224 0.000 1.029 94 V CA -0.335 61.878 62.300 -0.144 0.000 0.870 94 V CB 0.720 32.494 31.823 -0.082 0.000 0.984 94 V HN 0.602 nan 8.190 nan 0.000 0.451 95 Y N 3.744 124.180 120.300 0.227 0.000 2.605 95 Y HA 0.711 5.262 4.550 0.003 0.000 0.343 95 Y C -0.325 175.695 175.900 0.201 0.000 1.036 95 Y CA -1.102 57.138 58.100 0.233 0.000 1.065 95 Y CB 2.011 40.577 38.460 0.177 0.000 1.288 95 Y HN 0.556 nan 8.280 nan 0.000 0.481 96 L N 1.434 122.851 121.223 0.324 0.000 2.317 96 L HA 0.732 5.074 4.340 0.003 0.000 0.281 96 L C -1.209 175.734 176.870 0.122 0.000 1.024 96 L CA -0.657 54.274 54.840 0.152 0.000 0.810 96 L CB 1.296 43.376 42.059 0.035 0.000 1.240 96 L HN 0.456 nan 8.230 nan 0.000 0.427 97 V N 4.721 124.678 119.914 0.071 0.000 2.439 97 V HA 0.144 4.265 4.120 0.003 0.000 0.271 97 V C 1.270 177.382 176.094 0.031 0.000 1.040 97 V CA 0.641 62.969 62.300 0.046 0.000 1.002 97 V CB 0.497 32.338 31.823 0.029 0.000 1.000 97 V HN 1.044 nan 8.190 nan 0.000 0.477 98 T N 0.515 115.088 114.554 0.031 0.000 3.033 98 T HA 0.146 4.497 4.350 0.003 0.000 0.248 98 T C 0.303 175.010 174.700 0.013 0.000 1.040 98 T CA 0.447 62.560 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 -0.448 119.960 120.400 0.013 0.000 2.836 99 D HA 0.465 5.107 4.640 0.003 0.000 0.215 99 D C -1.851 174.454 176.300 0.008 0.000 1.255 99 D CA -0.523 53.483 54.000 0.009 0.000 0.822 99 D CB 2.199 43.004 40.800 0.007 0.000 1.656 99 D HN 0.052 nan 8.370 nan 0.000 0.511 100 V N 3.518 123.436 119.914 0.006 0.000 2.495 100 V HA 0.452 4.574 4.120 0.003 0.000 0.298 100 V C 0.036 176.133 176.094 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 3.139 123.542 120.400 0.004 0.000 2.511 101 D HA 0.192 4.834 4.640 0.003 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 0.808 41.611 40.800 0.004 0.000 1.126 101 D HN 0.399 nan 8.370 nan 0.000 0.583 102 E N -0.543 119.658 120.200 0.002 0.000 2.077 102 E HA -0.114 4.237 4.350 0.003 0.000 0.193 102 E C 1.654 178.254 176.600 0.000 0.000 0.989 102 E CA 1.789 58.189 56.400 0.001 0.000 0.800 102 E CB -0.423 29.278 29.700 0.001 0.000 0.746 102 E HN 0.495 nan 8.360 nan 0.000 0.452 103 S N 0.127 115.828 115.700 0.001 0.000 2.754 103 S HA 0.072 4.544 4.470 0.003 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 1.263 119.963 118.700 0.000 0.000 2.708 104 N HA -0.219 4.523 4.740 0.003 0.000 0.251 104 N C -0.300 175.210 175.510 0.001 0.000 1.123 104 N CA 0.965 54.015 53.050 0.000 0.000 0.739 104 N CB -1.226 37.260 38.487 -0.002 0.000 1.113 104 N HN 0.704 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 4.794 4.320 0.003 0.000 0.290 105 K C -0.441 176.161 176.600 0.004 0.000 1.077 105 K CA 0.115 56.404 56.287 0.004 0.000 0.922 105 K CB 0.343 32.846 32.500 0.005 0.000 1.057 105 K HN 0.279 nan 8.250 nan 0.000 0.479 106 A N 3.737 126.558 122.820 0.001 0.000 2.301 106 A HA 0.270 4.592 4.320 0.003 0.000 0.298 106 A C -0.325 177.256 177.584 -0.005 0.000 1.185 106 A CA -0.505 51.531 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 4.009 118.565 114.554 0.004 0.000 2.723 107 T HA 0.429 4.780 4.350 0.003 0.000 0.297 107 T C -0.100 174.605 174.700 0.008 0.000 0.925 107 T CA 0.209 62.314 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 3.664 124.870 121.223 -0.028 0.000 2.295 108 L HA 0.519 4.861 4.340 0.003 0.000 0.285 108 L C 0.395 177.317 176.870 0.086 0.000 1.035 108 L CA -0.715 54.105 54.840 -0.033 0.000 0.806 108 L CB 1.302 43.163 42.059 -0.330 0.000 1.214 108 L HN 0.422 nan 8.230 nan 0.000 0.426 109 K N 2.699 123.229 120.400 0.218 0.000 2.274 109 K HA 0.320 4.641 4.320 0.003 0.000 0.262 109 K C -0.554 176.326 176.600 0.466 0.000 0.961 109 K CA -0.815 55.644 56.287 0.288 0.000 0.833 109 K CB 1.009 33.612 32.500 0.172 0.000 1.102 109 K HN 0.462 nan 8.250 nan 0.000 0.436 110 N N 3.471 122.510 118.700 0.565 0.000 2.365 110 N HA -0.099 4.642 4.740 0.003 0.000 0.265 110 N C 0.390 176.147 175.510 0.413 0.000 1.288 110 N CA 0.359 53.715 53.050 0.510 0.000 0.869 110 N CB 0.121 38.947 38.487 0.566 0.000 1.071 110 N HN 0.537 nan 8.380 nan 0.000 0.480 111 Y N 2.555 122.969 120.300 0.190 0.000 2.096 111 Y HA -0.396 4.155 4.550 0.002 0.000 0.278 111 Y C 1.859 177.844 175.900 0.142 0.000 1.192 111 Y CA 1.754 59.941 58.100 0.145 0.000 1.143 111 Y CB -0.262 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 4.269 4.527 0.002 0.000 0.297 112 F C 1.667 177.390 175.800 -0.128 0.000 1.113 112 F CA 2.049 60.012 58.000 -0.062 0.000 1.218 112 F CB -0.886 37.943 39.000 -0.284 0.000 0.984 112 F HN 0.070 nan 8.300 nan 0.000 0.472 113 W N 0.144 121.528 121.300 0.140 0.000 2.465 113 W HA 0.043 4.704 4.660 0.003 0.000 0.268 113 W C 2.395 178.869 176.519 -0.075 0.000 1.242 113 W CA 1.014 58.383 57.345 0.039 0.000 1.248 113 W CB -0.824 28.764 29.460 0.215 0.000 1.118 113 W HN 0.106 nan 8.180 nan 0.000 0.587 114 A N -0.505 122.366 122.820 0.084 0.000 2.169 114 A HA 0.030 4.352 4.320 0.003 0.000 0.212 114 A C 1.825 179.293 177.584 -0.193 0.000 1.153 114 A CA 0.884 52.893 52.037 -0.046 0.000 0.756 114 A CB -0.444 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 -0.181 119.253 119.600 -0.276 0.000 2.429 115 M HA 0.158 4.639 4.480 0.003 0.000 0.265 115 M C 1.497 177.639 176.300 -0.264 0.000 1.120 115 M CA 1.155 56.276 55.300 -0.299 0.000 1.173 115 M CB -0.039 32.394 32.600 -0.279 0.000 1.343 115 M HN 0.455 nan 8.290 nan 0.000 0.464 116 I N -1.099 119.254 120.570 -0.362 0.000 3.686 116 I HA 0.183 4.355 4.170 0.003 0.000 0.308 116 I C -0.230 175.820 176.117 -0.113 0.000 1.254 116 I CA -0.104 61.025 61.300 -0.285 0.000 1.175 116 I CB -0.657 37.081 38.000 -0.437 0.000 1.009 116 I HN 0.111 nan 8.210 nan 0.000 0.459 117 E N 1.413 121.559 120.200 -0.090 0.000 2.384 117 E HA 0.105 4.457 4.350 0.003 0.000 0.266 117 E C 0.727 177.306 176.600 -0.035 0.000 1.012 117 E CA 0.409 56.786 56.400 -0.039 0.000 0.901 117 E CB 0.684 30.356 29.700 -0.047 0.000 0.967 117 E HN 0.494 nan 8.360 nan 0.000 0.435 118 S N 0.250 115.943 115.700 -0.012 0.000 2.981 118 S HA -0.241 4.231 4.470 0.003 0.000 0.274 118 S C 0.088 174.690 174.600 0.003 0.000 1.297 118 S CA 0.569 58.766 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 0.497 nan 8.310 nan 0.000 0.674 119 L N 3.415 124.639 121.223 0.001 0.000 2.319 119 L HA 0.418 4.759 4.340 0.003 0.000 0.280 119 L C -0.147 176.761 176.870 0.063 0.000 1.099 119 L CA 0.486 55.334 54.840 0.012 0.000 0.828 119 L CB 0.535 42.570 42.059 -0.039 0.000 1.150 119 L HN 0.043 nan 8.230 nan 0.000 0.442 120 D N 3.839 124.290 120.400 0.085 0.000 2.248 120 D HA 0.378 5.020 4.640 0.003 0.000 0.246 120 D C -1.131 175.246 176.300 0.128 0.000 1.027 120 D CA -0.175 53.878 54.000 0.088 0.000 0.853 120 D CB 2.701 43.533 40.800 0.054 0.000 1.243 120 D HN 0.341 nan 8.370 nan 0.000 0.462 121 V N 3.334 123.291 119.914 0.071 0.000 2.483 121 V HA 0.373 4.495 4.120 0.003 0.000 0.297 121 V C -2.496 173.550 176.094 -0.079 0.000 1.027 121 V CA -1.950 60.334 62.300 -0.027 0.000 0.855 121 V CB 2.258 34.064 31.823 -0.029 0.000 0.995 121 V HN 0.379 nan 8.190 nan 0.000 0.424 122 P HA 0.208 nan 4.420 nan 0.000 0.274 122 P C 0.355 177.593 177.300 -0.103 0.000 1.256 122 P CA -0.112 62.933 63.100 -0.091 0.000 0.795 122 P CB 0.912 32.559 31.700 -0.087 0.000 1.038 123 N N 0.644 119.301 118.700 -0.071 0.000 2.223 123 N HA -0.177 4.564 4.740 0.003 0.000 0.185 123 N C 1.812 177.277 175.510 -0.076 0.000 1.016 123 N CA 1.685 54.696 53.050 -0.064 0.000 0.863 123 N CB -0.685 37.777 38.487 -0.042 0.000 0.983 123 N HN 0.421 nan 8.380 nan 0.000 0.429 124 A N 0.455 123.225 122.820 -0.083 0.000 1.917 124 A HA -0.147 4.174 4.320 0.003 0.000 0.219 124 A C 2.192 179.711 177.584 -0.107 0.000 1.182 124 A CA 1.376 53.364 52.037 -0.083 0.000 0.633 124 A CB -0.760 18.193 19.000 -0.080 0.000 0.819 124 A HN 0.430 nan 8.150 nan 0.000 0.448 125 I N -0.033 120.439 120.570 -0.163 0.000 2.286 125 I HA -0.176 3.995 4.170 0.003 0.000 0.245 125 I C 2.658 178.685 176.117 -0.150 0.000 1.104 125 I CA 1.648 62.824 61.300 -0.207 0.000 1.397 125 I CB -0.507 37.253 38.000 -0.400 0.000 1.072 125 I HN 0.515 nan 8.210 nan 0.000 0.417 126 T N -1.769 112.709 114.554 -0.128 0.000 3.098 126 T HA -0.078 4.274 4.350 0.003 0.000 0.266 126 T C 1.648 176.311 174.700 -0.060 0.000 1.145 126 T CA 0.671 62.717 62.100 -0.089 0.000 1.092 126 T CB -0.281 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 1.411 121.777 120.400 -0.057 0.000 2.211 127 K HA -0.006 4.315 4.320 0.003 0.000 0.203 127 K C 1.553 178.139 176.600 -0.024 0.000 1.050 127 K CA 1.288 57.553 56.287 -0.037 0.000 0.945 127 K CB -0.274 32.205 32.500 -0.036 0.000 0.732 127 K HN 0.678 nan 8.250 nan 0.000 0.451 128 T N -0.717 113.821 114.554 -0.026 0.000 2.865 128 T HA 0.093 4.444 4.350 0.003 0.000 0.302 128 T C 0.816 175.524 174.700 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 69.462 68.868 -0.001 0.000 1.387 128 T HN 0.166 nan 8.240 nan 0.000 0.557 129 T N -0.412 114.173 114.554 0.052 0.000 2.766 129 T HA 0.168 4.519 4.350 0.003 0.000 0.295 129 T C 1.187 175.929 174.700 0.070 0.000 1.024 129 T CA -0.719 61.429 62.100 0.081 0.000 1.018 129 T CB 0.054 69.009 68.868 0.144 0.000 1.002 129 T HN 0.520 nan 8.240 nan 0.000 0.532 130 N N -0.204 118.542 118.700 0.077 0.000 2.364 130 N HA -0.078 4.664 4.740 0.003 0.000 0.183 130 N C 1.288 176.798 175.510 -0.001 0.000 1.022 130 N CA 0.713 53.775 53.050 0.021 0.000 0.883 130 N CB -0.518 38.008 38.487 0.065 0.000 0.965 130 N HN 0.713 nan 8.380 nan 0.000 0.438 131 F N 2.055 122.028 119.950 0.038 0.000 2.134 131 F HA -0.051 4.478 4.527 0.003 0.000 0.299 131 F C 2.222 178.042 175.800 0.032 0.000 1.097 131 F CA 1.122 59.230 58.000 0.181 0.000 1.264 131 F CB -0.373 38.809 39.000 0.305 0.000 1.001 131 F HN -0.008 nan 8.300 nan 0.000 0.479 132 A N 0.625 123.329 122.820 -0.193 0.000 1.930 132 A HA -0.097 4.225 4.320 0.003 0.000 0.217 132 A C 2.198 179.646 177.584 -0.227 0.000 1.175 132 A CA 1.923 53.785 52.037 -0.290 0.000 0.627 132 A CB -1.156 17.778 19.000 -0.109 0.000 0.815 132 A HN 0.498 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 4.005 4.170 0.003 0.000 0.245 133 I C 2.080 178.106 176.117 -0.152 0.000 1.104 133 I CA 0.636 61.861 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 0.729 121.117 120.570 -0.304 0.000 2.226 134 I HA -0.290 3.881 4.170 0.003 0.000 0.245 134 I C 2.198 178.056 176.117 -0.431 0.000 1.100 134 I CA 1.757 62.805 61.300 -0.421 0.000 1.374 134 I CB -1.185 36.394 38.000 -0.701 0.000 1.057 134 I HN 0.286 nan 8.210 nan 0.000 0.413 135 D N -0.280 119.808 120.400 -0.521 0.000 2.219 135 D HA -0.243 4.399 4.640 0.003 0.000 0.205 135 D C 2.128 178.272 176.300 -0.261 0.000 0.970 135 D CA 0.931 54.605 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 0.062 120.198 120.300 -0.274 0.000 2.176 136 Y HA -0.012 4.540 4.550 0.003 0.000 0.291 136 Y C 1.866 177.685 175.900 -0.135 0.000 1.122 136 Y CA 0.978 58.974 58.100 -0.173 0.000 1.128 136 Y CB -0.552 37.819 38.460 -0.148 0.000 1.005 136 Y HN -0.078 nan 8.280 nan 0.000 0.509 137 L N 0.490 121.609 121.223 -0.174 0.000 2.013 137 L HA -0.161 4.181 4.340 0.003 0.000 0.212 137 L C 0.456 177.212 176.870 -0.189 0.000 1.073 137 L CA 1.479 56.200 54.840 -0.198 0.000 0.753 137 L CB -0.654 41.388 42.059 -0.028 0.000 0.890 137 L HN 0.181 nan 8.230 nan 0.000 0.432 138 I N 0.118 120.613 120.570 -0.124 0.000 2.269 138 I HA 0.219 4.390 4.170 0.003 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 0.399 38.460 38.000 0.102 0.000 1.444 138 I HN 0.011 nan 8.210 nan 0.000 0.497 139 D N 7.585 127.930 120.400 -0.092 0.000 2.861 139 D HA 0.307 4.949 4.640 0.003 0.000 0.216 139 D C -2.174 174.075 176.300 -0.084 0.000 1.323 139 D CA -1.354 52.593 54.000 -0.088 0.000 0.917 139 D CB 2.627 43.335 40.800 -0.152 0.000 1.582 139 D HN 0.054 nan 8.370 nan 0.000 0.576 140 P HA -0.018 nan 4.420 nan 0.000 0.229 140 P C 0.546 177.806 177.300 -0.066 0.000 1.160 140 P CA 0.440 63.489 63.100 -0.083 0.000 0.777 140 P CB 0.424 32.044 31.700 -0.134 0.000 0.814 141 N N 0.400 119.063 118.700 -0.062 0.000 2.396 141 N HA -0.054 4.688 4.740 0.003 0.000 0.180 141 N C 1.488 176.963 175.510 -0.059 0.000 1.028 141 N CA 0.983 54.004 53.050 -0.049 0.000 0.893 141 N CB 0.094 38.557 38.487 -0.040 0.000 0.967 141 N HN 0.377 nan 8.380 nan 0.000 0.440 142 K N 0.086 120.431 120.400 -0.091 0.000 2.325 142 K HA 0.138 4.459 4.320 0.003 0.000 0.203 142 K C 0.182 176.720 176.600 -0.103 0.000 1.128 142 K CA -0.297 55.924 56.287 -0.109 0.000 0.931 142 K CB 0.238 32.626 32.500 -0.188 0.000 1.125 142 K HN 0.018 nan 8.250 nan 0.000 0.487 143 N N 2.506 121.136 118.700 -0.117 0.000 2.395 143 N HA -0.031 4.711 4.740 0.003 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 0.324 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 0.561 119.214 118.700 -0.079 0.000 2.289 144 N HA -0.073 4.669 4.740 0.003 0.000 0.184 144 N C 0.148 175.631 175.510 -0.045 0.000 1.016 144 N CA 0.840 53.855 53.050 -0.058 0.000 0.872 144 N CB 0.290 38.733 38.487 -0.073 0.000 0.973 144 N HN 0.391 nan 8.380 nan 0.000 0.433 145 L N 0.457 121.638 121.223 -0.070 0.000 2.333 145 L HA 0.373 4.715 4.340 0.003 0.000 0.269 145 L C -0.142 176.771 176.870 0.071 0.000 1.010 145 L CA -0.980 53.851 54.840 -0.015 0.000 0.818 145 L CB 1.919 43.821 42.059 -0.262 0.000 1.306 145 L HN -0.086 nan 8.230 nan 0.000 0.430 146 M N 1.653 121.354 119.600 0.168 0.000 2.228 146 M HA 0.218 4.699 4.480 0.003 0.000 0.351 146 M C -0.656 175.612 176.300 -0.054 0.000 1.233 146 M CA 0.470 55.767 55.300 -0.006 0.000 1.129 146 M CB 0.491 33.046 32.600 -0.074 0.000 1.604 146 M HN 0.485 nan 8.290 nan 0.000 0.457 147 S N 4.451 120.000 115.700 -0.250 0.000 2.538 147 S HA 0.499 4.970 4.470 0.003 0.000 0.288 147 S C -0.611 173.754 174.600 -0.393 0.000 1.108 147 S CA -0.597 57.502 58.200 -0.167 0.000 0.971 147 S CB 1.053 64.263 63.200 0.015 0.000 1.041 147 S HN 0.703 nan 8.310 nan 0.000 0.483 148 Y N 1.377 121.654 120.300 -0.038 0.000 2.607 148 Y HA 0.534 5.085 4.550 0.002 0.000 0.276 148 Y C 1.434 177.393 175.900 0.098 0.000 1.117 148 Y CA 0.345 58.419 58.100 -0.044 0.000 1.273 148 Y CB 0.513 38.828 38.460 -0.242 0.000 1.282 148 Y HN 0.841 nan 8.280 nan 0.000 0.514 149 G N -0.924 108.097 108.800 0.369 0.000 2.646 149 G HA2 0.481 4.442 3.960 0.003 0.000 0.291 149 G HA3 0.481 4.442 3.960 0.003 0.000 0.291 149 G C -2.216 172.799 174.900 0.191 0.000 1.445 149 G CA -0.799 44.429 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 0.801 5.352 4.550 0.002 0.000 0.341 150 Y C -1.442 174.469 175.900 0.019 0.000 0.965 150 Y CA -2.244 55.927 58.100 0.117 0.000 1.067 150 Y CB 1.460 40.099 38.460 0.298 0.000 1.199 150 Y HN 0.330 nan 8.280 nan 0.000 0.450 151 F N 5.930 126.106 119.950 0.377 0.000 2.404 151 F HA 0.556 5.084 4.527 0.002 0.000 0.354 151 F C -0.471 175.661 175.800 0.554 0.000 1.122 151 F CA -1.064 57.105 58.000 0.282 0.000 1.080 151 F CB 1.107 40.208 39.000 0.168 0.000 1.131 151 F HN 0.648 nan 8.300 nan 0.000 0.471 152 F N 3.227 123.474 119.950 0.496 0.000 2.574 152 F HA 0.437 4.965 4.527 0.001 0.000 0.313 152 F C -0.942 175.027 175.800 0.281 0.000 1.130 152 F CA -1.251 56.989 58.000 0.400 0.000 0.936 152 F CB 1.305 40.445 39.000 0.233 0.000 1.219 152 F HN 0.392 nan 8.300 nan 0.000 0.445 153 N N 3.887 122.893 118.700 0.511 0.000 2.406 153 N HA 0.034 4.776 4.740 0.003 0.000 0.265 153 N C 0.530 176.075 175.510 0.059 0.000 1.203 153 N CA 0.393 53.379 53.050 -0.106 0.000 0.945 153 N CB 1.559 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 2.214 117.943 115.700 0.048 0.000 2.370 154 S HA -0.202 4.270 4.470 0.003 0.000 0.226 154 S C 2.006 176.643 174.600 0.063 0.000 1.033 154 S CA 1.790 60.161 58.200 0.286 0.000 1.011 154 S CB -0.198 63.203 63.200 0.335 0.000 0.852 154 S HN 0.851 nan 8.310 nan 0.000 0.457 155 S N 2.769 118.321 115.700 -0.247 0.000 2.368 155 S HA -0.119 4.353 4.470 0.003 0.000 0.225 155 S C 1.996 176.446 174.600 -0.250 0.000 1.030 155 S CA 1.327 59.393 58.200 -0.223 0.000 0.999 155 S CB -0.988 62.016 63.200 -0.326 0.000 0.844 155 S HN 0.730 nan 8.310 nan 0.000 0.459 156 I N -2.506 117.819 120.570 -0.408 0.000 2.394 156 I HA 0.144 4.316 4.170 0.003 0.000 0.251 156 I C 1.281 177.006 176.117 -0.654 0.000 1.136 156 I CA 1.180 62.136 61.300 -0.573 0.000 1.425 156 I CB -0.553 36.972 38.000 -0.791 0.000 1.079 156 I HN 0.133 nan 8.210 nan 0.000 0.425 157 F N 1.300 121.064 119.950 -0.311 0.000 2.639 157 F HA 0.537 5.066 4.527 0.002 0.000 0.300 157 F C 2.244 177.993 175.800 -0.085 0.000 1.109 157 F CA 0.177 57.986 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 0.407 123.263 122.820 0.059 0.000 1.929 158 A HA 0.194 4.516 4.320 0.003 0.000 0.216 158 A C 1.948 179.561 177.584 0.049 0.000 1.176 158 A CA 0.885 52.966 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 0.325 nan 8.150 nan 0.000 0.444 159 G N -0.163 108.641 108.800 0.007 0.000 2.630 159 G HA2 0.312 4.273 3.960 0.003 0.000 0.236 159 G HA3 0.312 4.273 3.960 0.003 0.000 0.236 159 G C 0.101 175.012 174.900 0.019 0.000 1.248 159 G CA -0.443 44.658 45.100 0.001 0.000 0.844 159 G HN 0.288 nan 8.290 nan 0.000 0.588 160 K N 0.621 121.028 120.400 0.012 0.000 2.401 160 K HA 0.326 4.648 4.320 0.003 0.000 0.278 160 K C 0.727 177.329 176.600 0.003 0.000 1.018 160 K CA -0.134 56.160 56.287 0.012 0.000 0.981 160 K CB 0.713 33.217 32.500 0.007 0.000 0.933 160 K HN 0.546 nan 8.250 nan 0.000 0.477 161 A N 3.184 126.004 122.820 0.001 0.000 2.483 161 A HA 0.088 4.410 4.320 0.003 0.000 0.238 161 A C 0.277 177.851 177.584 -0.017 0.000 1.070 161 A CA 0.084 52.113 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 0.615 115.156 114.554 -0.021 0.000 2.940 162 T HA 0.362 4.714 4.350 0.003 0.000 0.309 162 T C 0.399 175.087 174.700 -0.019 0.000 1.056 162 T CA 0.088 62.177 62.100 -0.018 0.000 1.137 162 T CB -0.342 68.515 68.868 -0.017 0.000 0.976 162 T HN 0.906 nan 8.240 nan 0.000 0.547 163 I N 0.554 121.115 120.570 -0.014 0.000 2.556 163 I HA 0.263 4.434 4.170 0.003 0.000 0.284 163 I C 0.274 176.383 176.117 -0.014 0.000 1.114 163 I CA -0.602 60.690 61.300 -0.014 0.000 1.418 163 I CB 0.205 38.199 38.000 -0.011 0.000 1.394 163 I HN 0.504 nan 8.210 nan 0.000 0.552 164 N N 5.954 124.645 118.700 -0.016 0.000 2.529 164 N HA 0.216 4.957 4.740 0.003 0.000 0.278 164 N C -0.539 174.966 175.510 -0.009 0.000 1.146 164 N CA -0.632 52.409 53.050 -0.014 0.000 0.980 164 N CB 1.206 39.681 38.487 -0.020 0.000 1.124 164 N HN 0.643 nan 8.380 nan 0.000 0.458 165 R N 1.251 121.749 120.500 -0.004 0.000 2.347 165 R HA 0.182 4.524 4.340 0.003 0.000 0.304 165 R C 0.156 176.457 176.300 0.002 0.000 1.072 165 R CA -0.355 55.746 56.100 0.001 0.000 0.980 165 R CB 0.394 30.697 30.300 0.005 0.000 0.986 165 R HN 0.588 nan 8.270 nan 0.000 0.448 166 K N 2.030 122.432 120.400 0.003 0.000 3.495 166 K HA -0.320 4.001 4.320 0.003 0.000 0.315 166 K C 0.269 176.869 176.600 -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 1.074 nan 8.250 nan 0.000 0.433 167 A N 0.061 122.877 122.820 -0.006 0.000 2.783 167 A HA -0.297 4.025 4.320 0.003 0.000 0.292 167 A C 0.299 177.875 177.584 -0.013 0.000 1.495 167 A CA 2.012 54.041 52.037 -0.012 0.000 0.787 167 A CB -1.421 17.571 19.000 -0.013 0.000 1.017 167 A HN 0.540 nan 8.150 nan 0.000 0.516 168 E N -0.529 119.665 120.200 -0.009 0.000 2.602 168 E HA 0.460 4.812 4.350 0.003 0.000 0.255 168 E C 0.248 176.841 176.600 -0.012 0.000 1.268 168 E CA -0.228 56.168 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 4.620 4.350 0.003 0.000 0.296 169 T C -0.517 174.185 174.700 0.004 0.000 0.940 169 T CA -0.310 61.786 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 2.087 117.790 115.700 0.005 0.000 2.621 170 S HA 0.619 5.091 4.470 0.003 0.000 0.302 170 S C 0.327 174.951 174.600 0.040 0.000 1.093 170 S CA -1.045 57.167 58.200 0.021 0.000 1.017 170 S CB 1.421 64.629 63.200 0.013 0.000 1.077 170 S HN 0.814 nan 8.310 nan 0.000 0.517 171 S N 0.957 116.695 115.700 0.063 0.000 2.601 171 S HA 0.506 4.978 4.470 0.003 0.000 0.271 171 S C 1.262 175.929 174.600 0.113 0.000 1.305 171 S CA -0.338 57.917 58.200 0.091 0.000 1.022 171 S CB 0.940 64.207 63.200 0.112 0.000 0.940 171 S HN 0.853 nan 8.310 nan 0.000 0.525 172 A N 1.025 123.919 122.820 0.122 0.000 2.024 172 A HA -0.156 4.166 4.320 0.003 0.000 0.220 172 A C 1.983 179.679 177.584 0.188 0.000 1.164 172 A CA 2.191 54.302 52.037 0.123 0.000 0.643 172 A CB -1.450 17.595 19.000 0.074 0.000 0.806 172 A HN 1.130 nan 8.150 nan 0.000 0.451 173 H N 0.041 119.206 119.070 0.158 0.000 2.299 173 H HA -0.093 4.465 4.556 0.003 0.000 0.302 173 H C 1.501 176.966 175.328 0.229 0.000 1.078 173 H CA 2.052 58.265 56.048 0.275 0.000 1.323 173 H CB -0.217 29.659 29.762 0.190 0.000 1.381 173 H HN 0.413 nan 8.280 nan 0.000 0.498 174 D N -0.096 120.326 120.400 0.036 0.000 2.117 174 D HA -0.149 4.492 4.640 0.003 0.000 0.197 174 D C 2.468 178.749 176.300 -0.032 0.000 0.987 174 D CA 1.847 55.820 54.000 -0.046 0.000 0.829 174 D CB -0.368 40.455 40.800 0.037 0.000 0.961 174 D HN 0.459 nan 8.370 nan 0.000 0.460 175 V N -0.964 118.952 119.914 0.004 0.000 2.379 175 V HA -0.067 4.054 4.120 0.003 0.000 0.245 175 V C 2.265 178.317 176.094 -0.070 0.000 1.044 175 V CA 1.513 63.797 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 0.137 nan 8.190 nan 0.000 0.453 176 A N 0.321 123.120 122.820 -0.036 0.000 1.883 176 A HA -0.194 4.128 4.320 0.003 0.000 0.217 176 A C 2.383 179.946 177.584 -0.035 0.000 1.186 176 A CA 2.253 54.190 52.037 -0.167 0.000 0.624 176 A CB -0.704 18.425 19.000 0.216 0.000 0.822 176 A HN 0.541 nan 8.150 nan 0.000 0.444 177 K N -0.934 119.580 120.400 0.191 0.000 2.063 177 K HA -0.168 4.154 4.320 0.003 0.000 0.208 177 K C 2.381 179.052 176.600 0.117 0.000 1.048 177 K CA 1.606 58.002 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 0.628 121.140 120.500 0.021 0.000 2.075 178 R HA -0.052 4.289 4.340 0.003 0.000 0.232 178 R C 2.308 178.613 176.300 0.008 0.000 1.126 178 R CA 1.031 57.138 56.100 0.012 0.000 0.963 178 R CB -0.103 30.188 30.300 -0.015 0.000 0.858 178 R HN 0.127 nan 8.270 nan 0.000 0.435 179 I N -0.153 120.379 120.570 -0.063 0.000 2.193 179 I HA -0.239 3.933 4.170 0.003 0.000 0.240 179 I C 1.587 177.717 176.117 0.023 0.000 1.084 179 I CA 1.023 62.266 61.300 -0.095 0.000 1.365 179 I CB -0.219 37.641 38.000 -0.235 0.000 1.064 179 I HN 0.075 nan 8.210 nan 0.000 0.410 180 F N 0.817 120.877 119.950 0.183 0.000 2.307 180 F HA -0.173 4.356 4.527 0.003 0.000 0.301 180 F C 2.666 178.527 175.800 0.102 0.000 1.076 180 F CA 0.883 59.004 58.000 0.203 0.000 1.383 180 F CB -1.206 38.008 39.000 0.356 0.000 1.055 180 F HN -0.005 nan 8.300 nan 0.000 0.526 181 S N -0.592 115.269 115.700 0.268 0.000 2.377 181 S HA -0.128 4.343 4.470 0.003 0.000 0.223 181 S C 2.007 176.646 174.600 0.066 0.000 1.030 181 S CA 0.957 59.275 58.200 0.196 0.000 0.970 181 S CB -0.074 63.231 63.200 0.174 0.000 0.830 181 S HN 0.171 nan 8.310 nan 0.000 0.473 182 K N 1.673 122.093 120.400 0.033 0.000 2.076 182 K HA 0.012 4.334 4.320 0.003 0.000 0.204 182 K C 1.943 178.498 176.600 -0.075 0.000 1.051 182 K CA 1.167 57.444 56.287 -0.016 0.000 0.949 182 K CB -0.432 32.059 32.500 -0.014 0.000 0.726 182 K HN 0.307 nan 8.250 nan 0.000 0.443 183 V N -1.154 118.705 119.914 -0.092 0.000 2.970 183 V HA -0.048 4.074 4.120 0.003 0.000 0.260 183 V C 0.043 175.985 176.094 -0.253 0.000 1.100 183 V CA 0.850 63.026 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 -0.873 118.722 119.800 -0.342 0.000 2.470 184 Q HA -0.205 4.136 4.340 0.003 0.000 0.294 184 Q C -0.606 174.892 176.000 -0.835 0.000 1.356 184 Q CA 0.920 56.186 55.803 -0.895 0.000 0.805 184 Q CB -1.838 26.569 28.738 -0.551 0.000 1.157 184 Q HN 0.765 nan 8.270 nan 0.000 0.431 185 F N -0.431 119.166 119.950 -0.588 0.000 2.626 185 F HA 0.552 5.081 4.527 0.003 0.000 0.311 185 F C -0.824 174.897 175.800 -0.131 0.000 1.088 185 F CA -0.704 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 3.739 123.315 119.800 -0.374 0.000 2.359 186 Q HA 0.425 4.767 4.340 0.003 0.000 0.274 186 Q C -2.779 172.971 176.000 -0.418 0.000 1.074 186 Q CA -2.018 53.566 55.803 -0.365 0.000 0.810 186 Q CB 2.716 31.402 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 -0.883 176.177 177.300 -0.400 0.000 1.261 187 P CA -0.315 62.358 63.100 -0.712 0.000 0.821 187 P CB 0.941 31.771 31.700 -1.450 0.000 1.013 188 T N -1.620 112.749 114.554 -0.309 0.000 2.890 188 T HA 0.397 4.749 4.350 0.003 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 0.069 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 3.133 117.683 114.554 -0.008 0.000 2.832 189 T HA 0.533 4.885 4.350 0.003 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 1.109 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 3.311 117.913 114.554 0.079 0.000 2.921 190 T HA 0.578 4.929 4.350 0.003 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 69.325 68.868 0.115 0.000 1.023 190 T HN 0.464 nan 8.240 nan 0.000 0.447 191 I N 4.774 125.350 120.570 0.010 0.000 2.315 191 I HA 0.471 4.643 4.170 0.003 0.000 0.291 191 I C 0.158 176.291 176.117 0.026 0.000 1.006 191 I CA -0.402 60.857 61.300 -0.069 0.000 1.265 191 I CB 1.143 39.083 38.000 -0.099 0.000 1.387 191 I HN 0.411 nan 8.210 nan 0.000 0.475 192 Q N 4.850 124.670 119.800 0.034 0.000 2.353 192 Q HA 0.195 4.537 4.340 0.003 0.000 0.275 192 Q C -1.182 174.896 176.000 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 1.195 120.293 119.070 0.046 0.000 2.897 193 H HA 0.414 4.972 4.556 0.003 0.000 0.347 193 H C -0.287 175.092 175.328 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 6.435 128.923 122.820 -0.553 0.000 2.603 194 A HA 0.016 4.338 4.320 0.003 0.000 0.235 194 A C -1.095 176.210 177.584 -0.465 0.000 1.035 194 A CA -0.334 51.474 52.037 -0.383 0.000 0.755 194 A CB -0.265 18.564 19.000 -0.286 0.000 0.954 194 A HN 0.903 nan 8.150 nan 0.000 0.511 195 P HA -0.107 nan 4.420 nan 0.000 0.215 195 P C 0.670 177.922 177.300 -0.080 0.000 1.157 195 P CA 1.532 64.568 63.100 -0.108 0.000 0.868 195 P CB -0.489 31.169 31.700 -0.069 0.000 0.788 196 S N 0.103 115.761 115.700 -0.070 0.000 2.531 196 S HA 0.102 4.574 4.470 0.003 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 0.863 64.059 63.200 -0.007 0.000 0.899 196 S HN 0.108 nan 8.310 nan 0.000 0.493 197 E N 1.713 121.958 120.200 0.075 0.000 2.204 197 E HA -0.136 4.216 4.350 0.003 0.000 0.194 197 E C 2.036 178.706 176.600 0.115 0.000 0.989 197 E CA 1.504 57.981 56.400 0.129 0.000 0.824 197 E CB -0.338 29.415 29.700 0.089 0.000 0.756 197 E HN 1.004 nan 8.360 nan 0.000 0.477 198 T N -0.489 114.111 114.554 0.077 0.000 2.777 198 T HA -0.160 4.192 4.350 0.003 0.000 0.266 198 T C 1.078 175.839 174.700 0.101 0.000 1.040 198 T CA 0.781 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 3.766 124.226 120.400 0.100 0.000 2.346 199 D HA 0.181 4.822 4.640 0.003 0.000 0.260 199 D C -1.699 174.707 176.300 0.176 0.000 1.252 199 D CA -2.362 51.711 54.000 0.122 0.000 0.895 199 D CB 1.558 42.387 40.800 0.048 0.000 1.097 199 D HN 0.176 nan 8.370 nan 0.000 0.489 200 P HA 0.095 nan 4.420 nan 0.000 0.261 200 P C 0.003 177.383 177.300 0.133 0.000 1.268 200 P CA -0.087 63.136 63.100 0.206 0.000 0.833 200 P CB 0.361 32.163 31.700 0.169 0.000 1.231 201 R N 0.821 121.319 120.500 -0.003 0.000 2.643 201 R HA 0.197 4.539 4.340 0.003 0.000 0.270 201 R C 0.351 176.578 176.300 -0.122 0.000 1.061 201 R CA -0.146 55.840 56.100 -0.190 0.000 1.107 201 R CB -0.075 30.008 30.300 -0.363 0.000 0.999 201 R HN -0.017 nan 8.270 nan 0.000 0.460 202 N N 2.518 121.087 118.700 -0.218 0.000 2.419 202 N HA 0.289 5.030 4.740 0.003 0.000 0.277 202 N C -1.342 173.858 175.510 -0.516 0.000 1.006 202 N CA -0.280 52.632 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 1.889 122.759 121.223 -0.587 0.000 2.323 203 L HA 0.597 4.938 4.340 0.003 0.000 0.265 203 L C -0.540 175.736 176.870 -0.989 0.000 1.012 203 L CA -1.161 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 1.459 122.190 121.223 -0.821 0.000 2.313 204 L HA 0.652 4.993 4.340 0.003 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 0.911 42.753 42.059 -0.361 0.000 1.236 204 L HN 0.347 nan 8.230 nan 0.000 0.419 205 F N 4.644 124.639 119.950 0.076 0.000 2.603 205 F HA 0.595 5.124 4.527 0.003 0.000 0.317 205 F C -0.359 175.550 175.800 0.182 0.000 1.066 205 F CA -1.046 57.028 58.000 0.124 0.000 0.941 205 F CB 1.364 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 1.814 122.632 120.570 0.414 0.000 2.377 206 I HA 0.312 4.483 4.170 0.003 0.000 0.293 206 I C -0.625 175.635 176.117 0.238 0.000 0.987 206 I CA -0.679 60.760 61.300 0.232 0.000 1.185 206 I CB 1.150 39.285 38.000 0.225 0.000 1.341 206 I HN 0.530 nan 8.210 nan 0.000 0.455 207 N N 5.161 123.851 118.700 -0.017 0.000 2.419 207 N HA 0.407 5.149 4.740 0.003 0.000 0.277 207 N C -0.777 174.631 175.510 -0.171 0.000 1.006 207 N CA -0.219 52.870 53.050 0.065 0.000 0.923 207 N CB 1.354 39.863 38.487 0.038 0.000 1.140 207 N HN 0.350 nan 8.380 nan 0.000 0.488 208 F N 0.599 120.768 119.950 0.364 0.000 2.810 208 F HA 0.446 4.975 4.527 0.004 0.000 0.353 208 F C 0.562 176.396 175.800 0.056 0.000 1.227 208 F CA -0.533 57.625 58.000 0.264 0.000 1.210 208 F CB 0.504 39.611 39.000 0.179 0.000 1.039 208 F HN 0.300 nan 8.300 nan 0.000 0.509 209 A N 0.294 123.340 122.820 0.376 0.000 2.354 209 A HA 0.874 5.195 4.320 0.003 0.000 0.321 209 A C -0.092 177.711 177.584 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 -0.152 115.710 115.700 0.269 0.000 2.634 210 S HA 0.493 4.964 4.470 0.003 0.000 0.296 210 S C 0.809 175.498 174.600 0.149 0.000 1.104 210 S CA -0.453 57.889 58.200 0.237 0.000 0.920 210 S CB 1.514 64.882 63.200 0.279 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 4.345 4.340 0.003 0.000 0.234 211 R C -0.473 175.889 176.300 0.102 0.000 1.127 211 R CA 0.987 57.129 56.100 0.070 0.000 0.989 211 R CB -0.639 29.682 30.300 0.035 0.000 0.869 211 R HN 0.456 nan 8.270 nan 0.000 0.459 212 N N -0.047 118.730 118.700 0.128 0.000 2.354 212 N HA 0.012 4.753 4.740 0.003 0.000 0.287 212 N C -0.561 175.061 175.510 0.187 0.000 1.016 212 N CA -0.639 52.499 53.050 0.148 0.000 0.871 212 N CB 1.151 39.706 38.487 0.113 0.000 1.299 212 N HN 0.194 nan 8.380 nan 0.000 0.482 213 W N 3.120 124.448 121.300 0.047 0.000 2.379 213 W HA 0.024 4.685 4.660 0.001 0.000 0.307 213 W C -0.709 175.834 176.519 0.040 0.000 1.200 213 W CA 0.980 58.353 57.345 0.046 0.000 1.297 213 W CB 0.292 29.774 29.460 0.036 0.000 1.140 213 W HN 0.359 nan 8.180 nan 0.000 0.507 214 N N 2.200 120.991 118.700 0.152 0.000 2.801 214 N HA 0.150 4.892 4.740 0.003 0.000 0.235 214 N C -0.553 174.979 175.510 0.037 0.000 1.069 214 N CA -0.061 53.016 53.050 0.046 0.000 0.946 214 N CB 0.370 38.936 38.487 0.132 0.000 1.212 214 N HN 0.012 nan 8.380 nan 0.000 0.509 215 R N 1.345 121.840 120.500 -0.008 0.000 2.537 215 R HA 0.008 4.349 4.340 0.003 0.000 0.281 215 R C 0.066 176.385 176.300 0.033 0.000 0.988 215 R CA 0.614 56.728 56.100 0.024 0.000 1.077 215 R CB 0.584 30.892 30.300 0.015 0.000 0.932 215 R HN 0.260 nan 8.270 nan 0.000 0.409 216 K N 2.217 122.648 120.400 0.052 0.000 2.203 216 K HA 0.313 4.635 4.320 0.003 0.000 0.251 216 K C -0.232 176.404 176.600 0.060 0.000 0.944 216 K CA -0.856 55.463 56.287 0.053 0.000 0.829 216 K CB 1.926 34.461 32.500 0.058 0.000 1.125 216 K HN 0.319 nan 8.250 nan 0.000 0.430 217 R N 2.647 123.181 120.500 0.056 0.000 2.265 217 R HA 0.306 4.648 4.340 0.003 0.000 0.314 217 R C -0.641 175.699 176.300 0.067 0.000 1.053 217 R CA -0.260 55.879 56.100 0.065 0.000 0.931 217 R CB 0.329 30.664 30.300 0.058 0.000 1.024 217 R HN 0.547 nan 8.270 nan 0.000 0.457 218 I N 2.727 123.342 120.570 0.075 0.000 2.488 218 I HA 0.303 4.474 4.170 0.003 0.000 0.299 218 I C 0.126 176.284 176.117 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 40.034 38.000 0.071 0.000 1.389 218 I HN 0.611 nan 8.210 nan 0.000 0.488 219 T N 0.432 115.029 114.554 0.072 0.000 2.815 219 T HA 0.555 4.907 4.350 0.003 0.000 0.289 219 T C -0.429 174.329 174.700 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 0.716 nan 8.240 nan 0.000 0.442 220 T N 1.490 116.098 114.554 0.091 0.000 2.838 220 T HA 0.656 5.007 4.350 0.003 0.000 0.292 220 T C -1.451 173.311 174.700 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 0.794 nan 8.240 nan 0.000 0.520 221 R N 1.661 122.188 120.500 0.045 0.000 2.599 221 R HA 0.732 5.074 4.340 0.003 0.000 0.295 221 R C -1.810 174.438 176.300 -0.087 0.000 0.963 221 R CA -0.592 55.538 56.100 0.050 0.000 0.883 221 R CB 1.662 31.990 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 4.307 4.120 0.003 0.000 0.288 222 V C -0.119 175.977 176.094 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 2.723 123.113 120.400 -0.017 0.000 2.283 223 D HA 0.179 4.820 4.640 0.003 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 42.918 40.800 0.004 0.000 1.182 223 D HN 0.475 nan 8.370 nan 0.000 0.433 224 I N 3.079 123.722 120.570 0.121 0.000 2.530 224 I HA -0.262 3.910 4.170 0.003 0.000 0.257 224 I C 2.334 178.513 176.117 0.103 0.000 1.179 224 I CA 1.465 62.862 61.300 0.161 0.000 1.440 224 I CB -0.075 37.970 38.000 0.074 0.000 1.087 224 I HN 0.456 nan 8.210 nan 0.000 0.440 225 K N -0.057 120.380 120.400 0.062 0.000 2.280 225 K HA -0.187 4.135 4.320 0.003 0.000 0.202 225 K C 1.567 178.200 176.600 0.054 0.000 1.047 225 K CA 1.411 57.725 56.287 0.045 0.000 0.942 225 K CB -0.429 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 1.075 120.916 119.800 0.069 0.000 2.291 226 Q HA 0.132 4.474 4.340 0.003 0.000 0.211 226 Q C -0.654 175.412 176.000 0.109 0.000 0.925 226 Q CA 0.034 55.893 55.803 0.093 0.000 0.949 226 Q CB 0.251 29.057 28.738 0.114 0.000 1.015 226 Q HN 0.299 nan 8.270 nan 0.000 0.477 227 S N -0.269 115.481 115.700 0.083 0.000 3.628 227 S HA -0.125 4.347 4.470 0.003 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 0.315 nan 8.310 nan 0.000 0.495 228 V N 1.559 121.525 119.914 0.088 0.000 2.585 228 V HA 0.207 4.329 4.120 0.003 0.000 0.296 228 V C 0.984 177.088 176.094 0.017 0.000 1.035 228 V CA 0.263 62.584 62.300 0.034 0.000 1.084 228 V CB 0.884 32.627 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 4.804 4.350 0.003 0.000 0.308 229 T C -0.299 174.391 174.700 -0.016 0.000 1.041 229 T CA -0.271 61.840 62.100 0.019 0.000 0.964 229 T CB 0.819 69.719 68.868 0.054 0.000 0.972 229 T HN 0.678 nan 8.240 nan 0.000 0.460 230 M N 5.128 124.713 119.600 -0.025 0.000 2.113 230 M HA 0.402 4.883 4.480 0.003 0.000 0.352 230 M C -1.300 174.997 176.300 -0.004 0.000 1.170 230 M CA -0.349 54.924 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 3.138 123.530 120.400 -0.013 0.000 2.859 231 D HA 0.280 4.921 4.640 0.003 0.000 0.223 231 D C -1.219 175.075 176.300 -0.010 0.000 1.218 231 D CA -0.488 53.511 54.000 -0.002 0.000 0.850 231 D CB 1.380 42.182 40.800 0.003 0.000 1.656 231 D HN 0.545 nan 8.370 nan 0.000 0.484 232 T N -1.088 113.465 114.554 -0.002 0.000 2.743 232 T HA 0.497 4.848 4.350 0.003 0.000 0.293 232 T C 0.071 174.764 174.700 -0.011 0.000 0.945 232 T CA -0.699 61.401 62.100 -0.000 0.000 1.030 232 T CB 1.811 70.689 68.868 0.016 0.000 0.912 232 T HN 0.495 nan 8.240 nan 0.000 0.483 233 E N 2.106 122.298 120.200 -0.012 0.000 2.232 233 E HA 0.526 4.877 4.350 0.003 0.000 0.265 233 E C -0.598 175.999 176.600 -0.006 0.000 1.001 233 E CA -0.948 55.444 56.400 -0.014 0.000 0.870 233 E CB 1.238 30.936 29.700 -0.003 0.000 1.175 233 E HN 0.835 nan 8.360 nan 0.000 0.407 234 T N 0.847 115.395 114.554 -0.009 0.000 2.815 234 T HA 0.391 4.742 4.350 0.003 0.000 0.289 234 T C 0.987 175.688 174.700 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 2.012 122.591 120.570 0.016 0.000 2.206 235 I HA 0.034 4.205 4.170 0.003 0.000 0.239 235 I C 0.571 176.697 176.117 0.015 0.000 1.078 235 I CA 0.516 61.833 61.300 0.027 0.000 1.367 235 I CB 0.076 38.101 38.000 0.042 0.000 1.078 235 I HN 0.417 nan 8.210 nan 0.000 0.413 236 V N 1.360 121.281 119.914 0.012 0.000 2.472 236 V HA 0.198 4.320 4.120 0.003 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 1.380 33.209 31.823 0.009 0.000 0.985 236 V HN 0.100 nan 8.190 nan 0.000 0.454 237 D N 4.794 125.197 120.400 0.004 0.000 2.365 237 D HA 0.416 5.058 4.640 0.003 0.000 0.237 237 D C 0.125 176.431 176.300 0.010 0.000 1.190 237 D CA 0.056 54.060 54.000 0.005 0.000 0.867 237 D CB 0.478 41.282 40.800 0.007 0.000 1.050 237 D HN 0.428 nan 8.370 nan 0.000 0.491 238 R N 1.324 121.829 120.500 0.009 0.000 2.795 238 R HA 0.471 4.812 4.340 0.003 0.000 0.275 238 R C -0.344 175.965 176.300 0.015 0.000 0.981 238 R CA -0.884 55.224 56.100 0.014 0.000 0.917 238 R CB 1.462 31.768 30.300 0.011 0.000 1.202 238 R HN 0.177 nan 8.270 nan 0.000 0.469 239 S N 0.693 116.412 115.700 0.032 0.000 2.576 239 S HA 0.184 4.656 4.470 0.003 0.000 0.276 239 S C 0.950 175.553 174.600 0.005 0.000 1.339 239 S CA -0.224 58.006 58.200 0.050 0.000 1.039 239 S CB 1.371 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 1.599 124.369 122.820 -0.083 0.000 2.308 240 A HA 0.276 4.598 4.320 0.003 0.000 0.217 240 A C -0.356 176.981 177.584 -0.412 0.000 1.216 240 A CA 0.011 51.876 52.037 -0.286 0.000 0.864 240 A CB -0.104 18.651 19.000 -0.407 0.000 0.902 240 A HN 0.759 nan 8.150 nan 0.000 0.499 241 Y N 1.048 121.358 120.300 0.018 0.000 2.593 241 Y HA 0.225 4.776 4.550 0.002 0.000 0.331 241 Y C 1.150 177.079 175.900 0.048 0.000 0.986 241 Y CA -0.714 57.404 58.100 0.030 0.000 1.262 241 Y CB 0.328 38.800 38.460 0.020 0.000 1.098 241 Y HN 0.451 nan 8.280 nan 0.000 0.506 242 N N 1.427 120.214 118.700 0.146 0.000 2.443 242 N HA -0.167 4.574 4.740 0.003 0.000 0.184 242 N C -0.380 175.237 175.510 0.178 0.000 1.037 242 N CA 0.811 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 0.452 nan 8.380 nan 0.000 0.442 243 F N 0.389 120.369 119.950 0.051 0.000 2.469 243 F HA 0.676 5.205 4.527 0.003 0.000 0.332 243 F C -0.760 175.059 175.800 0.032 0.000 1.103 243 F CA -1.199 56.813 58.000 0.021 0.000 0.979 243 F CB 1.640 40.615 39.000 -0.041 0.000 1.137 243 F HN 0.081 nan 8.300 nan 0.000 0.463 244 A N 5.250 127.880 122.820 -0.318 0.000 2.335 244 A HA 0.618 4.940 4.320 0.003 0.000 0.304 244 A C -1.487 175.993 177.584 -0.174 0.000 1.118 244 A CA -0.620 51.340 52.037 -0.128 0.000 0.757 244 A CB 1.000 19.984 19.000 -0.028 0.000 1.188 244 A HN 0.524 nan 8.150 nan 0.000 0.460 245 V N 4.275 124.147 119.914 -0.070 0.000 2.267 245 V HA 0.127 4.249 4.120 0.003 0.000 0.254 245 V C 0.109 176.142 176.094 -0.100 0.000 1.144 245 V CA -0.172 62.079 62.300 -0.082 0.000 0.992 245 V CB 0.293 32.119 31.823 0.004 0.000 1.199 245 V HN 0.584 nan 8.190 nan 0.000 0.493 246 V N 5.457 125.332 119.914 -0.065 0.000 2.461 246 V HA 0.388 4.510 4.120 0.003 0.000 0.275 246 V C -0.136 175.958 176.094 -0.001 0.000 1.047 246 V CA -0.169 62.161 62.300 0.051 0.000 0.955 246 V CB 0.915 32.919 31.823 0.300 0.000 0.988 246 V HN 0.549 nan 8.190 nan 0.000 0.471 247 F N 3.528 123.517 119.950 0.066 0.000 2.443 247 F HA 0.631 5.160 4.527 0.003 0.000 0.335 247 F C 0.064 176.090 175.800 0.376 0.000 1.104 247 F CA -0.555 57.576 58.000 0.218 0.000 1.013 247 F CB 2.046 41.202 39.000 0.260 0.000 1.136 247 F HN 0.178 nan 8.300 nan 0.000 0.470 248 V N 3.844 124.081 119.914 0.539 0.000 2.487 248 V HA 0.283 4.405 4.120 0.003 0.000 0.298 248 V C -0.158 176.161 176.094 0.374 0.000 1.028 248 V CA -1.368 61.188 62.300 0.428 0.000 0.860 248 V CB 1.597 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 4.449 124.954 120.400 0.175 0.000 2.368 249 K HA 0.118 4.440 4.320 0.003 0.000 0.282 249 K C 0.272 176.837 176.600 -0.059 0.000 1.035 249 K CA -0.210 55.951 56.287 -0.211 0.000 0.973 249 K CB 0.440 32.611 32.500 -0.549 0.000 0.957 249 K HN 0.808 nan 8.250 nan 0.000 0.474 250 N N 4.149 122.818 118.700 -0.051 0.000 2.497 250 N HA -0.015 4.727 4.740 0.003 0.000 0.271 250 N C 0.466 175.954 175.510 -0.035 0.000 1.142 250 N CA -0.073 52.972 53.050 -0.009 0.000 0.965 250 N CB 0.930 39.426 38.487 0.014 0.000 1.077 250 N HN 0.542 nan 8.380 nan 0.000 0.462 251 K N 3.078 123.470 120.400 -0.013 0.000 2.026 251 K HA -0.105 4.216 4.320 0.003 0.000 0.208 251 K C 1.624 178.213 176.600 -0.018 0.000 1.048 251 K CA 1.208 57.485 56.287 -0.017 0.000 0.929 251 K CB -0.486 32.013 32.500 -0.002 0.000 0.713 251 K HN 0.688 nan 8.250 nan 0.000 0.439 252 A N 1.091 123.906 122.820 -0.009 0.000 1.930 252 A HA -0.133 4.188 4.320 0.003 0.000 0.217 252 A C 2.217 179.793 177.584 -0.013 0.000 1.175 252 A CA 2.380 54.413 52.037 -0.008 0.000 0.627 252 A CB -0.734 18.267 19.000 0.001 0.000 0.815 252 A HN 0.504 nan 8.150 nan 0.000 0.443 253 T N -4.531 110.013 114.554 -0.017 0.000 3.057 253 T HA 0.144 4.495 4.350 0.003 0.000 0.254 253 T C 0.636 175.310 174.700 -0.044 0.000 1.094 253 T CA 1.017 63.104 62.100 -0.022 0.000 1.088 253 T CB -0.154 68.707 68.868 -0.010 0.000 0.934 253 T HN 0.443 nan 8.240 nan 0.000 0.497 254 D N 0.823 121.185 120.400 -0.063 0.000 2.837 254 D HA -0.150 4.492 4.640 0.003 0.000 0.230 254 D C -0.575 175.635 176.300 -0.150 0.000 1.152 254 D CA 1.132 55.075 54.000 -0.096 0.000 0.736 254 D CB -1.262 39.497 40.800 -0.067 0.000 1.084 254 D HN 0.654 nan 8.370 nan 0.000 0.429 255 D N -2.291 118.012 120.400 -0.161 0.000 2.559 255 D HA 0.308 4.949 4.640 0.003 0.000 0.250 255 D C -0.447 175.737 176.300 -0.192 0.000 1.135 255 D CA -0.619 53.274 54.000 -0.179 0.000 0.955 255 D CB 0.545 41.314 40.800 -0.052 0.000 1.442 255 D HN -0.008 nan 8.370 nan 0.000 0.471 256 Y N 0.404 120.713 120.300 0.015 0.000 2.627 256 Y HA 0.092 4.644 4.550 0.002 0.000 0.339 256 Y C 2.072 178.056 175.900 0.141 0.000 1.137 256 Y CA 0.262 58.416 58.100 0.091 0.000 1.361 256 Y CB -0.475 37.990 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 4.176 4.350 0.003 0.000 0.269 257 T C 0.583 175.385 174.700 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 3.543 124.050 120.400 0.179 0.000 2.414 258 D HA 0.256 4.898 4.640 0.003 0.000 0.242 258 D C -2.275 174.133 176.300 0.180 0.000 1.129 258 D CA -1.185 52.907 54.000 0.153 0.000 0.885 258 D CB 0.850 41.726 40.800 0.127 0.000 1.198 258 D HN 0.254 nan 8.370 nan 0.000 0.437 259 P HA 0.172 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 -0.950 62.153 63.100 0.005 0.000 0.788 259 P CB -0.123 31.575 31.700 -0.003 0.000 0.949 260 P HA 0.254 nan 4.420 nan 0.000 0.276 260 P C -0.895 176.191 177.300 -0.355 0.000 1.244 260 P CA -0.241 62.436 63.100 -0.704 0.000 0.801 260 P CB 0.998 31.920 31.700 -1.297 0.000 1.006 261 K N 1.592 121.809 120.400 -0.305 0.000 2.307 261 K HA 0.425 4.747 4.320 0.003 0.000 0.263 261 K C -0.448 175.805 176.600 -0.579 0.000 0.973 261 K CA -0.790 55.277 56.287 -0.367 0.000 0.846 261 K CB 0.971 33.294 32.500 -0.295 0.000 1.100 261 K HN 0.353 nan 8.250 nan 0.000 0.438 262 M N 3.272 122.550 119.600 -0.536 0.000 2.180 262 M HA 0.270 4.751 4.480 0.003 0.000 0.358 262 M C -1.093 174.736 176.300 -0.785 0.000 1.233 262 M CA -0.096 54.878 55.300 -0.544 0.000 1.114 262 M CB 0.376 32.857 32.600 -0.197 0.000 1.594 262 M HN 0.311 nan 8.290 nan 0.000 0.467 263 Y N 3.569 123.561 120.300 -0.514 0.000 2.350 263 Y HA 0.683 5.235 4.550 0.003 0.000 0.338 263 Y C -0.432 175.130 175.900 -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 2.533 123.038 120.570 -0.109 0.000 2.474 264 I HA 0.798 4.970 4.170 0.003 0.000 0.294 264 I C -0.709 175.452 176.117 0.074 0.000 1.005 264 I CA -0.821 60.491 61.300 0.021 0.000 1.113 264 I CB 1.170 39.355 38.000 0.309 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 4.783 4.320 0.003 0.000 0.300 265 A C -0.209 177.409 177.584 0.056 0.000 1.235 265 A CA -0.562 51.511 52.037 0.060 0.000 0.867 265 A CB 0.331 19.361 19.000 0.050 0.000 1.137 265 A HN 0.761 nan 8.150 nan 0.000 0.527 266 K N 1.454 121.885 120.400 0.050 0.000 2.149 266 K HA 0.073 4.394 4.320 0.003 0.000 0.245 266 K C 0.703 177.326 176.600 0.038 0.000 1.024 266 K CA -0.087 56.226 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 0.856 119.577 118.700 0.035 0.000 2.289 267 N HA -0.195 4.547 4.740 0.003 0.000 0.184 267 N C 1.220 176.747 175.510 0.028 0.000 1.016 267 N CA 1.266 54.334 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 -0.260 118.459 118.700 0.031 0.000 2.188 268 N HA -0.023 4.719 4.740 0.003 0.000 0.184 268 N C 1.321 176.845 175.510 0.024 0.000 1.018 268 N CA 1.717 54.783 53.050 0.027 0.000 0.858 268 N CB -0.283 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 -1.602 107.214 108.800 0.027 0.000 2.551 269 G HA2 -0.160 3.801 3.960 0.003 0.000 0.186 269 G HA3 -0.160 3.801 3.960 0.003 0.000 0.186 269 G C -0.843 174.071 174.900 0.024 0.000 1.002 269 G CA -0.081 45.033 45.100 0.023 0.000 0.723 269 G HN 0.311 nan 8.290 nan 0.000 0.481 270 D N 0.646 121.064 120.400 0.029 0.000 2.362 270 D HA 0.460 5.101 4.640 0.003 0.000 0.242 270 D C 0.193 176.516 176.300 0.038 0.000 1.132 270 D CA 0.275 54.293 54.000 0.031 0.000 0.907 270 D CB 2.198 43.022 40.800 0.039 0.000 1.195 270 D HN 0.120 nan 8.370 nan 0.000 0.429 271 V N 2.562 122.495 119.914 0.032 0.000 2.409 271 V HA 0.415 4.536 4.120 0.003 0.000 0.291 271 V C 0.305 176.442 176.094 0.071 0.000 1.020 271 V CA -0.680 61.644 62.300 0.040 0.000 0.848 271 V CB 1.128 32.951 31.823 0.001 0.000 0.990 271 V HN 0.372 nan 8.190 nan 0.000 0.430 272 I N 0.411 121.053 120.570 0.120 0.000 3.002 272 I HA 0.688 4.859 4.170 0.003 0.000 0.310 272 I C -0.336 175.926 176.117 0.241 0.000 1.087 272 I CA -0.757 60.642 61.300 0.164 0.000 1.017 272 I CB 1.841 39.930 38.000 0.149 0.000 1.226 272 I HN 0.435 nan 8.210 nan 0.000 0.443 273 D N 1.543 122.086 120.400 0.237 0.000 2.382 273 D HA 0.005 4.647 4.640 0.003 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 2.556 122.795 120.300 -0.103 0.000 2.224 274 Y HA -0.244 4.307 4.550 0.002 0.000 0.289 274 Y C 2.505 178.454 175.900 0.082 0.000 1.146 274 Y CA 2.174 60.289 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 -1.512 114.231 115.700 0.072 0.000 2.382 275 S HA -0.215 4.257 4.470 0.003 0.000 0.228 275 S C 1.995 176.612 174.600 0.028 0.000 1.027 275 S CA 1.538 59.757 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 -2.106 112.484 114.554 0.060 0.000 3.007 276 T HA -0.026 4.326 4.350 0.003 0.000 0.270 276 T C 0.605 175.414 174.700 0.181 0.000 1.107 276 T CA 0.164 62.327 62.100 0.105 0.000 1.118 276 T CB -0.952 67.984 68.868 0.113 0.000 0.889 276 T HN 0.449 nan 8.240 nan 0.000 0.506 277 Y N 4.203 124.476 120.300 -0.045 0.000 2.620 277 Y HA 0.125 4.676 4.550 0.002 0.000 0.330 277 Y C 1.356 177.206 175.900 -0.083 0.000 1.186 277 Y CA -0.499 57.516 58.100 -0.142 0.000 1.467 277 Y CB 0.337 38.624 38.460 -0.289 0.000 1.262 277 Y HN 0.395 nan 8.280 nan 0.000 0.550 278 H N 2.955 121.615 119.070 -0.683 0.000 3.052 278 H HA 0.360 4.917 4.556 0.002 0.000 0.257 278 H C 0.550 175.511 175.328 -0.612 0.000 1.193 278 H CA 0.176 55.934 56.048 -0.482 0.000 1.072 278 H CB -0.405 29.198 29.762 -0.265 0.000 1.685 278 H HN 0.732 nan 8.280 nan 0.000 0.630 279 G N 1.184 109.095 108.800 -1.482 0.000 2.510 279 G HA2 0.128 4.089 3.960 0.003 0.000 0.280 279 G HA3 0.128 4.089 3.960 0.003 0.000 0.280 279 G C 0.476 175.237 174.900 -0.230 0.000 1.386 279 G CA 0.095 44.699 45.100 -0.827 0.000 1.047 279 G HN 0.291 nan 8.290 nan 0.000 0.527 280 D N -2.471 117.927 120.400 -0.004 0.000 2.369 280 D HA 0.196 4.837 4.640 0.003 0.000 0.211 280 D C 1.499 177.883 176.300 0.140 0.000 1.077 280 D CA 0.766 54.810 54.000 0.072 0.000 0.842 280 D CB 0.205 41.024 40.800 0.030 0.000 0.947 280 D HN 1.119 nan 8.370 nan 0.000 0.509 281 G N 0.773 109.725 108.800 0.253 0.000 2.195 281 G HA2 -0.384 3.577 3.960 0.003 0.000 0.246 281 G HA3 -0.384 3.577 3.960 0.003 0.000 0.246 281 G C 1.251 176.204 174.900 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 -0.562 114.048 114.554 0.093 0.000 2.867 282 T HA -0.030 4.322 4.350 0.003 0.000 0.268 282 T C 1.755 176.490 174.700 0.059 0.000 1.057 282 T CA 1.914 64.050 62.100 0.060 0.000 1.136 282 T CB -0.301 68.595 68.868 0.048 0.000 0.874 282 T HN 0.630 nan 8.240 nan 0.000 0.466 283 D N 0.557 121.010 120.400 0.089 0.000 2.340 283 D HA 0.091 4.733 4.640 0.003 0.000 0.220 283 D C 0.635 176.966 176.300 0.053 0.000 1.039 283 D CA -0.107 53.941 54.000 0.080 0.000 0.866 283 D CB -0.012 40.852 40.800 0.106 0.000 0.913 283 D HN 0.393 nan 8.370 nan 0.000 0.523 284 L N 0.562 121.795 121.223 0.017 0.000 2.352 284 L HA 0.415 4.757 4.340 0.003 0.000 0.269 284 L C -2.257 174.611 176.870 -0.003 0.000 1.034 284 L CA -2.238 52.581 54.840 -0.034 0.000 0.806 284 L CB 1.502 43.472 42.059 -0.149 0.000 1.244 284 L HN -0.296 nan 8.230 nan 0.000 0.447 285 P HA 0.039 nan 4.420 nan 0.000 0.270 285 P C -0.570 176.732 177.300 0.003 0.000 1.223 285 P CA -0.281 62.826 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 -0.431 119.971 120.400 0.004 0.000 2.269 286 D HA -0.037 4.605 4.640 0.003 0.000 0.208 286 D C 0.341 176.636 176.300 -0.009 0.000 0.963 286 D CA 0.684 54.684 54.000 -0.000 0.000 0.864 286 D CB -0.378 40.425 40.800 0.004 0.000 0.936 286 D HN 0.181 nan 8.370 nan 0.000 0.505 287 V N -2.892 117.016 119.914 -0.011 0.000 2.760 287 V HA 0.460 4.581 4.120 0.003 0.000 0.309 287 V C -0.699 175.381 176.094 -0.023 0.000 1.077 287 V CA -1.337 60.951 62.300 -0.020 0.000 0.910 287 V CB 2.109 33.922 31.823 -0.018 0.000 1.008 287 V HN -0.004 nan 8.190 nan 0.000 0.424 288 R N 3.042 123.512 120.500 -0.050 0.000 2.230 288 R HA 0.479 4.821 4.340 0.003 0.000 0.337 288 R C -0.011 176.274 176.300 -0.026 0.000 1.063 288 R CA 0.068 56.130 56.100 -0.064 0.000 0.935 288 R CB 0.817 30.997 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 0.033 0.000 2.728 289 T HA 0.632 4.984 4.350 0.003 0.000 0.296 289 T C -0.056 174.757 174.700 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 3.597 126.551 122.820 0.223 0.000 2.380 290 A HA 0.902 5.224 4.320 0.003 0.000 0.315 290 A C -0.338 177.349 177.584 0.171 0.000 1.101 290 A CA -1.185 50.998 52.037 0.242 0.000 0.771 290 A CB 1.515 20.605 19.000 0.149 0.000 1.287 290 A HN 1.072 nan 8.150 nan 0.000 0.436 291 K N -0.104 120.322 120.400 0.043 0.000 2.532 291 K HA 0.685 5.007 4.320 0.003 0.000 0.265 291 K C -1.459 175.041 176.600 -0.165 0.000 0.948 291 K CA -0.568 55.593 56.287 -0.209 0.000 0.842 291 K CB 1.793 34.012 32.500 -0.468 0.000 1.392 291 K HN 0.374 nan 8.250 nan 0.000 0.436 292 T N 2.779 117.181 114.554 -0.254 0.000 2.749 292 T HA 0.389 4.741 4.350 0.003 0.000 0.287 292 T C -0.360 174.004 174.700 -0.560 0.000 0.970 292 T CA -0.643 61.260 62.100 -0.328 0.000 0.980 292 T CB 0.331 69.027 68.868 -0.287 0.000 0.924 292 T HN 0.352 nan 8.240 nan 0.000 0.456 293 L N 3.568 124.463 121.223 -0.548 0.000 2.329 293 L HA 0.624 4.966 4.340 0.003 0.000 0.279 293 L C -1.015 175.400 176.870 -0.759 0.000 1.014 293 L CA -0.935 53.527 54.840 -0.630 0.000 0.814 293 L CB 1.213 42.995 42.059 -0.461 0.000 1.257 293 L HN 0.538 nan 8.230 nan 0.000 0.424 294 F N 2.049 121.787 119.950 -0.354 0.000 2.444 294 F HA 0.523 5.052 4.527 0.003 0.000 0.342 294 F C -0.447 175.218 175.800 -0.224 0.000 1.121 294 F CA -0.730 57.124 58.000 -0.243 0.000 0.997 294 F CB 1.127 39.944 39.000 -0.305 0.000 1.130 294 F HN 0.144 nan 8.300 nan 0.000 0.454 295 Y N 0.866 121.409 120.300 0.405 0.000 2.499 295 Y HA 0.467 5.018 4.550 0.003 0.000 0.347 295 Y C -0.538 175.543 175.900 0.300 0.000 0.987 295 Y CA -1.640 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 0.434 nan 8.280 nan 0.000 0.461 296 D N 1.637 122.271 120.400 0.390 0.000 2.193 296 D HA 0.362 5.004 4.640 0.003 0.000 0.244 296 D C -0.295 176.092 176.300 0.144 0.000 1.064 296 D CA -0.644 53.481 54.000 0.209 0.000 0.845 296 D CB 0.990 41.881 40.800 0.151 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 4.445 4.340 0.003 0.000 0.280 297 R C 0.158 176.490 176.300 0.054 0.000 1.058 297 R CA -0.436 55.704 56.100 0.067 0.000 1.057 297 R CB 0.356 30.686 30.300 0.049 0.000 0.973 297 R HN 0.526 nan 8.270 nan 0.000 0.438 298 D N 1.692 122.126 120.400 0.057 0.000 2.352 298 D HA -0.067 4.575 4.640 0.003 0.000 0.238 298 D C 0.281 176.620 176.300 0.065 0.000 1.286 298 D CA -0.292 53.751 54.000 0.072 0.000 0.923 298 D CB 0.487 41.351 40.800 0.107 0.000 1.146 298 D HN 0.326 nan 8.370 nan 0.000 0.471 299 D N -1.046 119.378 120.400 0.040 0.000 2.182 299 D HA -0.177 4.464 4.640 0.003 0.000 0.201 299 D C 1.770 178.017 176.300 -0.089 0.000 0.986 299 D CA 1.178 55.146 54.000 -0.053 0.000 0.847 299 D CB -0.309 40.416 40.800 -0.126 0.000 0.942 299 D HN 0.512 nan 8.370 nan 0.000 0.467 300 H N -0.498 118.569 119.070 -0.004 0.000 2.423 300 H HA 0.050 4.607 4.556 0.003 0.000 0.297 300 H C 1.772 177.099 175.328 -0.001 0.000 1.075 300 H CA 1.336 57.382 56.048 -0.004 0.000 1.342 300 H CB 0.392 30.151 29.762 -0.006 0.000 1.395 300 H HN 0.333 nan 8.280 nan 0.000 0.530 301 G N 0.627 109.500 108.800 0.121 0.000 2.195 301 G HA2 -0.244 3.717 3.960 0.003 0.000 0.224 301 G HA3 -0.244 3.717 3.960 0.003 0.000 0.224 301 G C -0.029 174.909 174.900 0.063 0.000 0.990 301 G CA -0.035 45.106 45.100 0.069 0.000 0.639 301 G HN 0.289 nan 8.290 nan 0.000 0.514 302 N N 2.619 121.360 118.700 0.068 0.000 2.492 302 N HA 0.464 5.205 4.740 0.003 0.000 0.260 302 N C -1.940 173.585 175.510 0.025 0.000 1.215 302 N CA -0.945 52.125 53.050 0.033 0.000 0.923 302 N CB 0.827 39.312 38.487 -0.002 0.000 1.092 302 N HN 0.243 nan 8.380 nan 0.000 0.448 303 P HA 0.137 nan 4.420 nan 0.000 0.269 303 P C -2.465 174.826 177.300 -0.015 0.000 1.215 303 P CA -0.866 62.254 63.100 0.033 0.000 0.780 303 P CB -0.456 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 -0.157 0.000 1.204 304 P CA 0.198 63.201 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 1.157 121.261 120.200 -0.160 0.000 2.467 305 E HA -0.087 4.264 4.350 0.003 0.000 0.264 305 E C 1.214 177.709 176.600 -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 3.047 124.174 121.223 -0.159 0.000 2.017 306 L HA -0.257 4.084 4.340 0.003 0.000 0.208 306 L C 2.379 179.146 176.870 -0.171 0.000 1.073 306 L CA 2.099 56.813 54.840 -0.209 0.000 0.745 306 L CB -0.288 41.690 42.059 -0.136 0.000 0.894 306 L HN 0.700 nan 8.230 nan 0.000 0.432 307 S N -1.496 114.135 115.700 -0.115 0.000 2.383 307 S HA -0.252 4.220 4.470 0.003 0.000 0.229 307 S C 1.980 176.527 174.600 -0.088 0.000 1.030 307 S CA 1.674 59.823 58.200 -0.085 0.000 1.002 307 S CB -1.505 61.656 63.200 -0.064 0.000 0.829 307 S HN 0.704 nan 8.310 nan 0.000 0.467 308 T N 0.525 115.009 114.554 -0.116 0.000 2.821 308 T HA 0.122 4.474 4.350 0.003 0.000 0.267 308 T C 1.824 176.471 174.700 -0.088 0.000 1.046 308 T CA 1.049 63.080 62.100 -0.116 0.000 1.139 308 T CB -0.751 68.010 68.868 -0.179 0.000 0.871 308 T HN 0.443 nan 8.240 nan 0.000 0.454 309 I N 1.199 121.697 120.570 -0.120 0.000 2.286 309 I HA -0.058 4.113 4.170 0.003 0.000 0.245 309 I C 2.860 178.947 176.117 -0.051 0.000 1.104 309 I CA 1.281 62.542 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 1.047 121.399 120.400 -0.081 0.000 2.059 310 K HA -0.219 4.103 4.320 0.003 0.000 0.212 310 K C 2.049 178.641 176.600 -0.013 0.000 1.050 310 K CA 1.895 58.155 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 1.125 121.032 119.914 -0.010 0.000 2.332 311 V HA -0.216 3.906 4.120 0.003 0.000 0.248 311 V C 2.245 178.354 176.094 0.025 0.000 1.055 311 V CA 2.207 64.511 62.300 0.006 0.000 1.038 311 V CB -0.531 31.293 31.823 0.002 0.000 0.651 311 V HN 0.417 nan 8.190 nan 0.000 0.450 312 E N 0.176 120.399 120.200 0.039 0.000 2.216 312 E HA -0.084 4.268 4.350 0.003 0.000 0.192 312 E C 1.857 178.495 176.600 0.063 0.000 0.988 312 E CA 1.038 57.475 56.400 0.061 0.000 0.834 312 E CB -0.145 29.607 29.700 0.088 0.000 0.772 312 E HN 0.794 nan 8.360 nan 0.000 0.479 313 I N -1.428 119.169 120.570 0.046 0.000 3.860 313 I HA 0.193 4.364 4.170 0.003 0.000 0.319 313 I C 0.362 176.503 176.117 0.041 0.000 1.279 313 I CA -0.164 61.169 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 3.567 119.284 115.700 0.028 0.000 2.558 314 S HA 0.256 4.727 4.470 0.003 0.000 0.288 314 S C -2.129 172.481 174.600 0.018 0.000 1.318 314 S CA -0.980 57.232 58.200 0.020 0.000 1.056 314 S CB -0.381 62.827 63.200 0.014 0.000 0.853 314 S HN 0.271 nan 8.310 nan 0.000 0.505 315 P HA 0.242 nan 4.420 nan 0.000 0.277 315 P C -0.340 176.963 177.300 0.005 0.000 1.240 315 P CA -0.543 62.562 63.100 0.007 0.000 0.798 315 P CB 0.918 32.623 31.700 0.009 0.000 0.979 316 S N -0.077 115.623 115.700 -0.001 0.000 2.646 316 S HA 0.351 4.822 4.470 0.003 0.000 0.276 316 S C 0.227 174.829 174.600 0.003 0.000 1.222 316 S CA -0.546 57.654 58.200 -0.000 0.000 1.014 316 S CB -0.159 63.037 63.200 -0.007 0.000 0.991 316 S HN 0.540 nan 8.310 nan 0.000 0.533 317 T N 0.405 114.963 114.554 0.006 0.000 2.825 317 T HA 0.282 4.633 4.350 0.003 0.000 0.270 317 T C 0.066 174.773 174.700 0.012 0.000 0.919 317 T CA -0.494 61.613 62.100 0.011 0.000 1.159 317 T CB -1.418 67.458 68.868 0.014 0.000 0.889 317 T HN 0.486 nan 8.240 nan 0.000 0.565 318 I N 3.665 124.244 120.570 0.015 0.000 2.421 318 I HA 0.259 4.431 4.170 0.003 0.000 0.291 318 I C 0.141 176.278 176.117 0.032 0.000 1.089 318 I CA -0.205 61.107 61.300 0.021 0.000 1.354 318 I CB 0.355 38.370 38.000 0.025 0.000 1.413 318 I HN 0.356 nan 8.210 nan 0.000 0.513 319 V N 5.423 125.353 119.914 0.026 0.000 2.604 319 V HA 0.415 4.536 4.120 0.003 0.000 0.305 319 V C 0.092 176.197 176.094 0.018 0.000 1.043 319 V CA -0.542 61.773 62.300 0.024 0.000 0.888 319 V CB 2.334 34.160 31.823 0.005 0.000 0.995 319 V HN 0.729 nan 8.190 nan 0.000 0.429 320 T N 5.568 120.144 114.554 0.036 0.000 2.767 320 T HA 0.456 4.808 4.350 0.003 0.000 0.288 320 T C -0.082 174.565 174.700 -0.088 0.000 0.963 320 T CA -0.366 61.734 62.100 0.000 0.000 1.019 320 T CB 0.569 69.465 68.868 0.047 0.000 0.923 320 T HN 0.477 nan 8.240 nan 0.000 0.468 321 R N 2.847 123.298 120.500 -0.083 0.000 2.338 321 R HA 0.561 4.902 4.340 0.003 0.000 0.317 321 R C -1.035 175.244 176.300 -0.034 0.000 0.968 321 R CA -0.643 55.404 56.100 -0.089 0.000 0.849 321 R CB 0.795 31.054 30.300 -0.068 0.000 1.128 321 R HN 0.540 nan 8.270 nan 0.000 0.448 322 L N 5.812 127.079 121.223 0.074 0.000 2.343 322 L HA 0.490 4.832 4.340 0.003 0.000 0.278 322 L C -0.900 176.042 176.870 0.121 0.000 0.996 322 L CA -0.806 54.096 54.840 0.104 0.000 0.831 322 L CB 1.785 43.918 42.059 0.124 0.000 1.232 322 L HN 0.486 nan 8.230 nan 0.000 0.413 323 I N 4.620 125.227 120.570 0.062 0.000 2.355 323 I HA 0.485 4.656 4.170 0.003 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 0.719 38.763 38.000 0.073 0.000 1.316 323 I HN 0.310 nan 8.210 nan 0.000 0.454 324 F N 2.949 122.891 119.950 -0.013 0.000 2.643 324 F HA 0.645 5.173 4.527 0.002 0.000 0.314 324 F C -0.466 175.325 175.800 -0.014 0.000 1.096 324 F CA -1.354 56.627 58.000 -0.032 0.000 0.953 324 F CB 0.681 39.634 39.000 -0.079 0.000 1.345 324 F HN 0.139 nan 8.300 nan 0.000 0.468 325 N N 1.023 119.851 118.700 0.214 0.000 2.479 325 N HA 0.127 4.869 4.740 0.003 0.000 0.257 325 N C -0.663 174.953 175.510 0.176 0.000 1.232 325 N CA -0.265 52.858 53.050 0.122 0.000 0.920 325 N CB 0.614 39.160 38.487 0.100 0.000 1.105 325 N HN 0.723 nan 8.380 nan 0.000 0.444 326 Q N 1.285 121.127 119.800 0.069 0.000 2.289 326 Q HA 0.063 4.405 4.340 0.003 0.000 0.273 326 Q C -0.727 175.308 176.000 0.059 0.000 1.029 326 Q CA 0.104 55.937 55.803 0.050 0.000 0.896 326 Q CB 0.184 28.914 28.738 -0.012 0.000 1.182 326 Q HN 0.332 nan 8.270 nan 0.000 0.385 327 N N 2.747 121.484 118.700 0.061 0.000 2.414 327 N HA 0.006 4.747 4.740 0.003 0.000 0.256 327 N C 0.074 175.586 175.510 0.002 0.000 1.029 327 N CA -0.031 53.039 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 0.832 nan 8.380 nan 0.000 0.496 328 E N 3.300 123.505 120.200 0.009 0.000 2.347 328 E HA -0.096 4.256 4.350 0.003 0.000 0.196 328 E C 1.045 177.650 176.600 0.008 0.000 1.008 328 E CA 0.646 57.052 56.400 0.009 0.000 0.852 328 E CB -0.019 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 0.201 121.427 121.223 0.005 0.000 2.109 329 L HA 0.067 4.408 4.340 0.003 0.000 0.207 329 L C 1.326 178.197 176.870 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 42.287 42.059 0.002 0.000 0.910 329 L HN 0.166 nan 8.230 nan 0.000 0.437 330 L N 0.513 121.730 121.223 -0.009 0.000 2.514 330 L HA 0.387 4.729 4.340 0.003 0.000 0.257 330 L C -2.555 174.280 176.870 -0.058 0.000 1.101 330 L CA -1.660 53.170 54.840 -0.018 0.000 0.911 330 L CB 1.458 43.512 42.059 -0.008 0.000 1.162 330 L HN -0.200 nan 8.230 nan 0.000 0.477 331 P HA 0.258 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 0.087 63.009 63.100 -0.298 0.000 0.776 331 P CB 0.798 32.279 31.700 -0.365 0.000 0.888 332 L N 4.052 125.013 121.223 -0.436 0.000 2.316 332 L HA 0.439 4.780 4.340 0.003 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 42.506 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 0.465 5.017 4.550 0.002 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 0.838 39.283 38.460 -0.025 0.000 1.314 333 Y HN 0.130 nan 8.280 nan 0.000 0.509 334 V N 2.133 122.112 119.914 0.108 0.000 2.763 334 V HA -0.036 4.086 4.120 0.003 0.000 0.306 334 V C 0.004 176.064 176.094 -0.058 0.000 1.059 334 V CA -0.362 61.936 62.300 -0.004 0.000 1.138 334 V CB -0.013 31.788 31.823 -0.037 0.000 0.940 334 V HN 0.941 nan 8.190 nan 0.000 0.489 335 N N 2.211 120.836 118.700 -0.126 0.000 2.780 335 N HA -0.133 4.608 4.740 0.003 0.000 0.247 335 N C -0.775 174.726 175.510 -0.016 0.000 1.076 335 N CA 0.693 53.595 53.050 -0.247 0.000 0.688 335 N CB -0.856 37.199 38.487 -0.720 0.000 0.957 335 N HN 0.790 nan 8.380 nan 0.000 0.551 336 D N 0.685 121.130 120.400 0.076 0.000 2.629 336 D HA 0.397 5.039 4.640 0.003 0.000 0.250 336 D C 0.561 176.953 176.300 0.152 0.000 1.126 336 D CA -0.397 53.672 54.000 0.114 0.000 0.852 336 D CB 1.233 42.104 40.800 0.118 0.000 1.335 336 D HN 0.077 nan 8.370 nan 0.000 0.518 337 L N 1.941 123.244 121.223 0.135 0.000 2.385 337 L HA 0.336 4.677 4.340 0.003 0.000 0.281 337 L C 0.331 177.290 176.870 0.149 0.000 1.106 337 L CA -0.527 54.400 54.840 0.146 0.000 0.856 337 L CB 0.137 42.253 42.059 0.096 0.000 1.186 337 L HN 0.140 nan 8.230 nan 0.000 0.453 338 V N -0.727 119.309 119.914 0.203 0.000 3.001 338 V HA 0.622 4.743 4.120 0.003 0.000 0.314 338 V C -0.951 175.247 176.094 0.174 0.000 1.099 338 V CA -0.816 61.586 62.300 0.170 0.000 0.989 338 V CB 2.643 34.554 31.823 0.146 0.000 1.040 338 V HN 0.492 nan 8.190 nan 0.000 0.434 339 D N 2.952 123.389 120.400 0.061 0.000 2.408 339 D HA 0.518 5.159 4.640 0.003 0.000 0.261 339 D C -0.452 175.771 176.300 -0.129 0.000 1.190 339 D CA 0.120 54.112 54.000 -0.013 0.000 0.910 339 D CB 1.560 42.346 40.800 -0.022 0.000 1.097 339 D HN 0.598 nan 8.370 nan 0.000 0.522 340 I N 1.141 121.562 120.570 -0.248 0.000 2.395 340 I HA 0.207 4.379 4.170 0.003 0.000 0.289 340 I C -0.123 175.875 176.117 -0.198 0.000 1.023 340 I CA -0.447 60.664 61.300 -0.316 0.000 1.350 340 I CB 1.018 38.563 38.000 -0.759 0.000 1.409 340 I HN 0.138 nan 8.210 nan 0.000 0.507 341 W N 7.321 128.601 121.300 -0.033 0.000 2.291 341 W HA 0.324 4.985 4.660 0.003 0.000 0.312 341 W C -0.764 175.815 176.519 0.100 0.000 1.061 341 W CA -0.470 56.896 57.345 0.035 0.000 1.296 341 W CB 0.859 30.310 29.460 -0.014 0.000 1.223 341 W HN 0.301 nan 8.180 nan 0.000 0.421 342 Y N 4.257 124.733 120.300 0.293 0.000 2.327 342 Y HA 0.193 4.744 4.550 0.002 0.000 0.325 342 Y C 0.268 176.311 175.900 0.238 0.000 0.999 342 Y CA -1.050 57.165 58.100 0.193 0.000 1.195 342 Y CB 0.862 39.364 38.460 0.071 0.000 1.132 342 Y HN 0.516 nan 8.280 nan 0.000 0.455 343 E N 4.167 124.160 120.200 -0.344 0.000 2.476 343 E HA -0.240 4.111 4.350 0.003 0.000 0.251 343 E C 1.048 177.621 176.600 -0.046 0.000 1.130 343 E CA 1.408 57.630 56.400 -0.297 0.000 0.736 343 E CB -1.510 27.892 29.700 -0.496 0.000 1.298 343 E HN 1.360 nan 8.360 nan 0.000 0.400 344 G N -0.646 108.202 108.800 0.081 0.000 2.175 344 G HA2 -0.333 3.628 3.960 0.003 0.000 0.244 344 G HA3 -0.333 3.628 3.960 0.003 0.000 0.244 344 G C 0.179 175.279 174.900 0.333 0.000 0.982 344 G CA 0.628 45.818 45.100 0.150 0.000 0.641 344 G HN 0.273 nan 8.290 nan 0.000 0.527 345 K N -0.182 120.383 120.400 0.275 0.000 2.221 345 K HA 0.701 5.023 4.320 0.003 0.000 0.258 345 K C -0.748 175.696 176.600 -0.260 0.000 0.944 345 K CA -1.010 55.288 56.287 0.018 0.000 0.823 345 K CB 2.496 34.915 32.500 -0.136 0.000 1.113 345 K HN 0.104 nan 8.250 nan 0.000 0.431 346 L N 3.411 124.182 121.223 -0.753 0.000 2.275 346 L HA 0.359 4.701 4.340 0.003 0.000 0.288 346 L C -1.597 174.838 176.870 -0.725 0.000 1.046 346 L CA -0.100 54.088 54.840 -1.087 0.000 0.805 346 L CB 0.243 41.364 42.059 -1.563 0.000 1.193 346 L HN 0.449 nan 8.230 nan 0.000 0.426 347 Y N 2.856 123.003 120.300 -0.255 0.000 2.350 347 Y HA 0.587 5.139 4.550 0.002 0.000 0.338 347 Y C 0.178 176.159 175.900 0.134 0.000 0.961 347 Y CA -0.590 57.524 58.100 0.023 0.000 1.100 347 Y CB 2.122 40.706 38.460 0.208 0.000 1.179 347 Y HN 0.515 nan 8.280 nan 0.000 0.454 348 S N 1.717 117.605 115.700 0.314 0.000 2.473 348 S HA 0.885 5.356 4.470 0.003 0.000 0.307 348 S C 0.112 174.878 174.600 0.275 0.000 1.094 348 S CA -0.381 57.984 58.200 0.276 0.000 1.070 348 S CB 1.598 64.855 63.200 0.094 0.000 1.019 348 S HN 1.042 nan 8.310 nan 0.000 0.480 349 G N 1.596 110.601 108.800 0.342 0.000 2.435 349 G HA2 0.482 4.444 3.960 0.003 0.000 0.228 349 G HA3 0.482 4.444 3.960 0.003 0.000 0.228 349 G C -1.948 173.097 174.900 0.242 0.000 1.198 349 G CA -0.588 44.566 45.100 0.090 0.000 0.948 349 G HN 0.747 nan 8.290 nan 0.000 0.487 350 Y N -0.891 119.337 120.300 -0.119 0.000 2.605 350 Y HA 0.818 5.370 4.550 0.003 0.000 0.343 350 Y C -0.554 175.330 175.900 -0.027 0.000 1.036 350 Y CA -1.771 56.320 58.100 -0.015 0.000 1.065 350 Y CB 1.583 40.004 38.460 -0.064 0.000 1.288 350 Y HN 0.371 nan 8.280 nan 0.000 0.481 351 I N 3.053 123.609 120.570 -0.022 0.000 2.308 351 I HA 0.252 4.424 4.170 0.003 0.000 0.293 351 I C 0.875 176.858 176.117 -0.224 0.000 1.078 351 I CA -0.026 61.196 61.300 -0.131 0.000 1.292 351 I CB 0.077 38.072 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 -0.516 0.000 1.878 352 A HA 0.010 4.332 4.320 0.003 0.000 0.213 352 A C 0.823 178.314 177.584 -0.154 0.000 1.192 352 A CA 1.048 52.820 52.037 -0.441 0.000 0.619 352 A CB 0.101 18.450 19.000 -1.085 0.000 0.837 352 A HN 0.615 nan 8.150 nan 0.000 0.446 353 D N -2.296 118.049 120.400 -0.092 0.000 2.559 353 D HA 0.566 5.208 4.640 0.003 0.000 0.250 353 D C -0.941 175.475 176.300 0.194 0.000 1.135 353 D CA -0.502 53.583 54.000 0.143 0.000 0.955 353 D CB 1.475 42.422 40.800 0.245 0.000 1.442 353 D HN 0.168 nan 8.370 nan 0.000 0.471 354 R N 1.315 121.999 120.500 0.307 0.000 2.508 354 R HA 0.474 4.816 4.340 0.003 0.000 0.283 354 R C -1.994 174.316 176.300 0.018 0.000 1.120 354 R CA -0.657 55.522 56.100 0.132 0.000 0.958 354 R CB 1.431 31.757 30.300 0.044 0.000 1.215 354 R HN 0.211 nan 8.270 nan 0.000 0.427 355 V N 5.328 125.058 119.914 -0.306 0.000 2.383 355 V HA 0.363 4.484 4.120 0.003 0.000 0.275 355 V C -0.553 175.358 176.094 -0.305 0.000 1.036 355 V CA -0.434 61.444 62.300 -0.704 0.000 0.889 355 V CB 1.350 32.185 31.823 -1.647 0.000 0.985 355 V HN 0.627 nan 8.190 nan 0.000 0.459 356 K N 5.689 125.996 120.400 -0.155 0.000 2.300 356 K HA 0.347 4.669 4.320 0.003 0.000 0.264 356 K C 0.163 176.852 176.600 0.148 0.000 1.083 356 K CA -0.173 56.146 56.287 0.053 0.000 0.958 356 K CB 1.132 33.751 32.500 0.199 0.000 1.318 356 K HN 0.901 nan 8.250 nan 0.000 0.448 357 T N -1.735 112.856 114.554 0.063 0.000 2.919 357 T HA 0.303 4.654 4.350 0.003 0.000 0.282 357 T C 1.130 175.754 174.700 -0.126 0.000 1.020 357 T CA -0.747 61.335 62.100 -0.029 0.000 0.994 357 T CB 1.409 70.216 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 -0.516 0.000 2.112 358 E HA 0.029 4.381 4.350 0.003 0.000 0.190 358 E C 1.400 177.697 176.600 -0.505 0.000 0.979 358 E CA 0.984 56.999 56.400 -0.642 0.000 0.814 358 E CB -0.203 28.892 29.700 -1.008 0.000 0.762 358 E HN 0.624 nan 8.360 nan 0.000 0.460 359 F N 0.737 120.612 119.950 -0.125 0.000 2.188 359 F HA 0.137 4.666 4.527 0.002 0.000 0.289 359 F C 1.227 176.998 175.800 -0.049 0.000 1.082 359 F CA 0.444 58.398 58.000 -0.076 0.000 1.282 359 F CB -0.158 38.794 39.000 -0.079 0.000 1.060 359 F HN -0.170 nan 8.300 nan 0.000 0.493 360 N N -1.462 117.312 118.700 0.124 0.000 2.577 360 N HA 0.221 4.962 4.740 0.003 0.000 0.285 360 N C -1.805 173.712 175.510 0.011 0.000 1.309 360 N CA -0.703 52.382 53.050 0.058 0.000 0.798 360 N CB 1.474 39.990 38.487 0.048 0.000 1.463 360 N HN -0.163 nan 8.380 nan 0.000 0.518 361 D N 0.735 121.136 120.400 0.001 0.000 2.505 361 D HA 0.357 4.999 4.640 0.003 0.000 0.250 361 D C -1.142 175.129 176.300 -0.049 0.000 1.164 361 D CA -0.212 53.775 54.000 -0.023 0.000 0.870 361 D CB 0.864 41.668 40.800 0.006 0.000 1.160 361 D HN 0.376 nan 8.370 nan 0.000 0.549 362 R N 2.192 122.632 120.500 -0.100 0.000 2.832 362 R HA 0.623 4.965 4.340 0.003 0.000 0.271 362 R C -0.691 175.514 176.300 -0.157 0.000 0.996 362 R CA -0.946 55.080 56.100 -0.123 0.000 0.977 362 R CB 1.849 32.094 30.300 -0.091 0.000 1.168 362 R HN 0.264 nan 8.270 nan 0.000 0.482 363 L N 2.421 123.448 121.223 -0.327 0.000 2.354 363 L HA 0.545 4.886 4.340 0.003 0.000 0.269 363 L C -0.255 176.392 176.870 -0.371 0.000 1.005 363 L CA -0.586 54.031 54.840 -0.371 0.000 0.819 363 L CB 1.745 43.456 42.059 -0.580 0.000 1.311 363 L HN 0.586 nan 8.230 nan 0.000 0.423 364 I N 2.827 123.292 120.570 -0.175 0.000 2.328 364 I HA 0.252 4.424 4.170 0.003 0.000 0.287 364 I C -0.774 175.201 176.117 -0.236 0.000 1.012 364 I CA -0.480 60.723 61.300 -0.161 0.000 1.195 364 I CB 1.353 39.294 38.000 -0.098 0.000 1.350 364 I HN 0.369 nan 8.210 nan 0.000 0.464 365 F N 8.369 128.134 119.950 -0.309 0.000 2.415 365 F HA 0.567 5.096 4.527 0.002 0.000 0.348 365 F C -0.728 174.882 175.800 -0.316 0.000 1.119 365 F CA -0.583 57.257 58.000 -0.266 0.000 1.069 365 F CB 1.095 40.090 39.000 -0.009 0.000 1.124 365 F HN 0.041 nan 8.300 nan 0.000 0.472 366 V N 6.488 125.699 119.914 -1.171 0.000 2.350 366 V HA 0.186 4.308 4.120 0.003 0.000 0.285 366 V C -0.123 175.371 176.094 -1.001 0.000 1.014 366 V CA -0.946 60.771 62.300 -0.971 0.000 0.831 366 V CB 1.218 32.525 31.823 -0.860 0.000 1.000 366 V HN 0.771 nan 8.190 nan 0.000 0.433 367 E N 2.953 122.677 120.200 -0.794 0.000 2.292 367 E HA 0.075 4.426 4.350 0.003 0.000 0.265 367 E C 0.782 177.299 176.600 -0.139 0.000 1.093 367 E CA -0.134 56.031 56.400 -0.391 0.000 0.922 367 E CB 0.776 30.439 29.700 -0.062 0.000 1.001 367 E HN 0.748 nan 8.360 nan 0.000 0.444 368 S N 3.509 119.182 115.700 -0.045 0.000 2.507 368 S HA 0.030 4.502 4.470 0.003 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 0.038 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 1.807 110.621 108.800 0.024 0.000 2.512 369 G HA2 -0.313 3.649 3.960 0.003 0.000 0.254 369 G HA3 -0.313 3.649 3.960 0.003 0.000 0.254 369 G C -0.186 174.726 174.900 0.020 0.000 1.199 369 G CA 0.071 45.186 45.100 0.025 0.000 0.941 369 G HN 0.384 nan 8.290 nan 0.000 0.569 370 D N -0.687 119.721 120.400 0.015 0.000 2.708 370 D HA -0.150 4.492 4.640 0.003 0.000 0.236 370 D C 1.292 177.596 176.300 0.007 0.000 1.146 370 D CA 1.884 55.889 54.000 0.010 0.000 0.662 370 D CB -0.546 40.259 40.800 0.008 0.000 1.059 370 D HN 0.778 nan 8.370 nan 0.000 0.428 371 K N -0.447 119.956 120.400 0.005 0.000 2.007 371 K HA 0.019 4.340 4.320 0.003 0.000 0.206 371 K C -0.830 175.767 176.600 -0.004 0.000 1.047 371 K CA 0.765 57.049 56.287 -0.004 0.000 0.937 371 K CB -0.190 32.302 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