REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2x5a_1_Z 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 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.330 55.300 0.049 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 L N 1.816 122.980 121.223 -0.099 0.000 2.334 2 L HA 0.631 4.971 4.340 -0.000 0.000 0.273 2 L C -0.107 176.618 176.870 -0.241 0.000 1.013 2 L CA 0.099 54.760 54.840 -0.299 0.000 0.816 2 L CB 1.674 43.365 42.059 -0.614 0.000 1.278 2 L HN 0.590 nan 8.230 nan 0.000 0.431 3 E N 1.845 121.898 120.200 -0.245 0.000 2.283 3 E HA 0.626 4.975 4.350 -0.000 0.000 0.278 3 E C -0.824 175.680 176.600 -0.160 0.000 1.027 3 E CA -0.301 56.002 56.400 -0.163 0.000 0.843 3 E CB 1.677 31.304 29.700 -0.122 0.000 1.062 3 E HN 0.574 nan 8.360 nan 0.000 0.401 4 A N 3.605 126.359 122.820 -0.111 0.000 2.393 4 A HA 0.528 4.848 4.320 -0.000 0.000 0.306 4 A C -0.687 176.847 177.584 -0.084 0.000 1.050 4 A CA -0.889 51.099 52.037 -0.082 0.000 0.724 4 A CB 0.850 19.806 19.000 -0.072 0.000 1.248 4 A HN 0.439 nan 8.150 nan 0.000 0.424 5 N N 0.892 119.545 118.700 -0.077 0.000 2.444 5 N HA 0.498 5.238 4.740 -0.000 0.000 0.262 5 N C -1.015 174.325 175.510 -0.283 0.000 0.974 5 N CA -0.217 52.707 53.050 -0.210 0.000 0.933 5 N CB 1.782 40.162 38.487 -0.179 0.000 1.137 5 N HN 0.310 nan 8.380 nan 0.000 0.498 6 V N 3.909 123.619 119.914 -0.341 0.000 2.347 6 V HA 0.415 4.535 4.120 -0.000 0.000 0.280 6 V C -0.694 175.211 176.094 -0.316 0.000 1.021 6 V CA -0.586 61.580 62.300 -0.223 0.000 0.847 6 V CB -0.281 31.479 31.823 -0.104 0.000 0.990 6 V HN 0.483 nan 8.190 nan 0.000 0.444 7 Y N 1.295 121.583 120.300 -0.019 0.000 2.549 7 Y HA 0.465 5.015 4.550 -0.000 0.000 0.339 7 Y C 0.577 176.437 175.900 -0.067 0.000 1.053 7 Y CA -1.021 57.081 58.100 0.004 0.000 1.105 7 Y CB 1.119 39.626 38.460 0.079 0.000 1.258 7 Y HN 0.496 nan 8.280 nan 0.000 0.478 8 D N 0.968 121.467 120.400 0.165 0.000 2.344 8 D HA -0.066 4.574 4.640 -0.000 0.000 0.244 8 D C -0.129 176.189 176.300 0.029 0.000 1.134 8 D CA -0.129 53.919 54.000 0.080 0.000 0.930 8 D CB 0.681 41.541 40.800 0.100 0.000 1.175 8 D HN 0.610 nan 8.370 nan 0.000 0.437 9 N N 1.522 120.223 118.700 0.002 0.000 2.131 9 N HA -0.173 4.567 4.740 -0.000 0.000 0.276 9 N C -0.454 175.151 175.510 0.158 0.000 1.295 9 N CA 0.189 53.234 53.050 -0.008 0.000 0.818 9 N CB 0.179 38.683 38.487 0.028 0.000 1.049 9 N HN 0.182 nan 8.380 nan 0.000 0.484 10 F N 2.706 122.716 119.950 0.099 0.000 2.678 10 F HA 0.079 4.606 4.527 -0.000 0.000 0.358 10 F C 0.915 176.803 175.800 0.146 0.000 1.256 10 F CA -0.998 57.031 58.000 0.048 0.000 1.278 10 F CB -1.524 37.473 39.000 -0.005 0.000 1.681 10 F HN 0.389 nan 8.300 nan 0.000 0.661 11 N N 3.858 122.809 118.700 0.418 0.000 2.434 11 N HA 0.044 4.784 4.740 -0.000 0.000 0.268 11 N C -1.776 173.933 175.510 0.330 0.000 1.256 11 N CA -1.426 51.805 53.050 0.302 0.000 0.914 11 N CB 0.891 39.524 38.487 0.244 0.000 1.088 11 N HN 0.030 nan 8.380 nan 0.000 0.478 12 P HA 0.030 nan 4.420 nan 0.000 0.233 12 P C 0.165 177.527 177.300 0.104 0.000 1.167 12 P CA 0.591 63.766 63.100 0.125 0.000 0.770 12 P CB 0.307 32.030 31.700 0.039 0.000 0.837 13 N N -1.605 117.164 118.700 0.115 0.000 2.459 13 N HA -0.127 4.613 4.740 -0.000 0.000 0.181 13 N C 1.248 176.825 175.510 0.111 0.000 1.046 13 N CA 0.853 53.956 53.050 0.089 0.000 0.904 13 N CB -0.513 38.024 38.487 0.083 0.000 0.964 13 N HN 0.310 nan 8.380 nan 0.000 0.444 14 Y N -0.908 119.386 120.300 -0.010 0.000 2.569 14 Y HA 0.125 4.675 4.550 -0.000 0.000 0.278 14 Y C 1.354 177.141 175.900 -0.188 0.000 1.130 14 Y CA 0.388 58.408 58.100 -0.134 0.000 1.280 14 Y CB -0.226 38.093 38.460 -0.234 0.000 1.379 14 Y HN -0.153 nan 8.280 nan 0.000 0.508 15 Y N 0.048 120.447 120.300 0.164 0.000 2.509 15 Y HA -0.059 4.491 4.550 -0.000 0.000 0.293 15 Y C 1.010 176.902 175.900 -0.015 0.000 1.133 15 Y CA 1.075 59.219 58.100 0.072 0.000 1.283 15 Y CB -0.324 38.210 38.460 0.124 0.000 1.001 15 Y HN 0.107 nan 8.280 nan 0.000 0.555 16 N N 1.068 119.807 118.700 0.066 0.000 3.250 16 N HA 0.206 4.946 4.740 -0.000 0.000 0.307 16 N C -1.297 174.208 175.510 -0.008 0.000 1.355 16 N CA 0.144 53.199 53.050 0.009 0.000 1.192 16 N CB -0.655 37.823 38.487 -0.015 0.000 1.478 16 N HN 0.140 nan 8.380 nan 0.000 0.543 17 I N -0.013 120.546 120.570 -0.018 0.000 2.468 17 I HA 0.155 4.325 4.170 -0.000 0.000 0.285 17 I C -0.114 176.007 176.117 0.007 0.000 1.039 17 I CA -0.610 60.667 61.300 -0.039 0.000 1.074 17 I CB 1.959 39.887 38.000 -0.121 0.000 1.228 17 I HN 0.002 nan 8.210 nan 0.000 0.436 18 S N 4.039 119.756 115.700 0.028 0.000 3.983 18 S HA 0.035 4.505 4.470 -0.000 0.000 0.194 18 S C 0.688 175.321 174.600 0.056 0.000 1.464 18 S CA -0.371 57.866 58.200 0.062 0.000 1.021 18 S CB -0.594 62.642 63.200 0.060 0.000 1.424 18 S HN 0.723 nan 8.310 nan 0.000 0.473 19 D N 0.116 120.551 120.400 0.057 0.000 2.433 19 D HA -0.006 4.634 4.640 -0.000 0.000 0.211 19 D C 0.166 176.511 176.300 0.075 0.000 1.114 19 D CA -0.540 53.482 54.000 0.037 0.000 0.837 19 D CB -0.146 40.650 40.800 -0.007 0.000 0.984 19 D HN 0.410 nan 8.370 nan 0.000 0.505 20 F N 2.494 122.436 119.950 -0.014 0.000 2.502 20 F HA 0.262 4.789 4.527 -0.000 0.000 0.371 20 F C 0.332 176.133 175.800 0.002 0.000 1.083 20 F CA -0.471 57.527 58.000 -0.003 0.000 1.174 20 F CB 1.044 40.050 39.000 0.009 0.000 1.096 20 F HN -0.244 nan 8.300 nan 0.000 0.545 21 S N 8.502 123.866 115.700 -0.560 0.000 2.405 21 S HA 0.288 4.758 4.470 -0.000 0.000 0.291 21 S C 0.253 174.402 174.600 -0.751 0.000 1.137 21 S CA -0.931 56.985 58.200 -0.474 0.000 1.061 21 S CB -0.271 62.757 63.200 -0.288 0.000 1.001 21 S HN 0.615 nan 8.310 nan 0.000 0.507 22 M N 5.946 125.286 119.600 -0.434 0.000 2.240 22 M HA 0.199 4.679 4.480 -0.000 0.000 0.333 22 M C -1.332 174.877 176.300 -0.151 0.000 1.110 22 M CA -1.807 53.352 55.300 -0.234 0.000 1.173 22 M CB 0.019 32.620 32.600 0.001 0.000 1.458 22 M HN 0.381 nan 8.290 nan 0.000 0.458 23 P HA -0.149 nan 4.420 nan 0.000 0.219 23 P C 0.936 178.219 177.300 -0.029 0.000 1.146 23 P CA 1.250 64.326 63.100 -0.040 0.000 0.808 23 P CB -0.147 31.557 31.700 0.006 0.000 0.779 24 N N -1.102 117.589 118.700 -0.015 0.000 2.270 24 N HA -0.065 4.675 4.740 -0.000 0.000 0.181 24 N C 1.494 176.992 175.510 -0.021 0.000 1.016 24 N CA 2.118 55.163 53.050 -0.010 0.000 0.870 24 N CB -0.591 37.898 38.487 0.003 0.000 0.979 24 N HN 0.265 nan 8.380 nan 0.000 0.431 25 G N 0.389 109.168 108.800 -0.035 0.000 3.288 25 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.195 25 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.195 25 G C -0.037 174.839 174.900 -0.040 0.000 1.093 25 G CA 0.136 45.212 45.100 -0.041 0.000 0.852 25 G HN 0.729 nan 8.290 nan 0.000 0.453 26 K N 1.886 122.275 120.400 -0.019 0.000 2.336 26 K HA 0.529 4.849 4.320 -0.000 0.000 0.262 26 K C -0.166 176.432 176.600 -0.003 0.000 0.992 26 K CA 0.045 56.330 56.287 -0.004 0.000 0.927 26 K CB 0.575 33.083 32.500 0.013 0.000 0.956 26 K HN 0.037 nan 8.250 nan 0.000 0.495 27 K N 2.464 122.873 120.400 0.015 0.000 2.183 27 K HA 0.261 4.581 4.320 -0.000 0.000 0.274 27 K C -0.473 176.183 176.600 0.092 0.000 1.009 27 K CA -0.486 55.823 56.287 0.037 0.000 0.888 27 K CB 1.421 33.935 32.500 0.024 0.000 1.078 27 K HN 0.653 nan 8.250 nan 0.000 0.459 28 E N 1.621 121.926 120.200 0.176 0.000 2.393 28 E HA 0.306 4.656 4.350 -0.000 0.000 0.265 28 E C -0.491 176.236 176.600 0.212 0.000 0.941 28 E CA -0.890 55.630 56.400 0.201 0.000 0.801 28 E CB 1.999 31.844 29.700 0.242 0.000 1.313 28 E HN 0.270 nan 8.360 nan 0.000 0.435 29 K N 0.990 121.482 120.400 0.154 0.000 2.380 29 K HA 0.126 4.446 4.320 -0.000 0.000 0.267 29 K C 0.166 176.827 176.600 0.102 0.000 0.990 29 K CA 0.095 56.474 56.287 0.152 0.000 0.946 29 K CB 0.449 33.085 32.500 0.227 0.000 0.937 29 K HN 0.137 nan 8.250 nan 0.000 0.491 30 R N 0.985 121.561 120.500 0.127 0.000 2.421 30 R HA 0.026 4.366 4.340 -0.000 0.000 0.305 30 R C 0.575 176.930 176.300 0.091 0.000 1.039 30 R CA -0.202 55.949 56.100 0.086 0.000 1.003 30 R CB 0.350 30.691 30.300 0.069 0.000 0.959 30 R HN 0.697 nan 8.270 nan 0.000 0.427 31 G N 3.084 111.736 108.800 -0.247 0.000 2.569 31 G HA2 0.163 4.123 3.960 -0.000 0.000 0.249 31 G HA3 0.163 4.123 3.960 -0.000 0.000 0.249 31 G C 0.155 174.938 174.900 -0.194 0.000 1.216 31 G CA -0.751 44.109 45.100 -0.400 0.000 0.845 31 G HN 0.424 nan 8.290 nan 0.000 0.568 32 L N 2.294 123.251 121.223 -0.443 0.000 2.483 32 L HA 0.164 4.504 4.340 -0.000 0.000 0.276 32 L C -1.123 175.630 176.870 -0.195 0.000 1.213 32 L CA -1.222 53.292 54.840 -0.543 0.000 0.843 32 L CB 0.471 42.052 42.059 -0.796 0.000 1.107 32 L HN 0.423 nan 8.230 nan 0.000 0.487 33 P HA 0.225 nan 4.420 nan 0.000 0.279 33 P C -0.759 176.710 177.300 0.280 0.000 1.282 33 P CA -0.550 62.668 63.100 0.197 0.000 0.788 33 P CB 0.645 32.539 31.700 0.323 0.000 1.139 34 I N -3.243 117.478 120.570 0.252 0.000 2.581 34 I HA 0.434 4.604 4.170 -0.000 0.000 0.288 34 I C -2.477 173.745 176.117 0.176 0.000 1.047 34 I CA -2.883 58.551 61.300 0.223 0.000 1.374 34 I CB -0.902 37.166 38.000 0.114 0.000 1.423 34 I HN 0.068 nan 8.210 nan 0.000 0.549 35 P HA 0.083 nan 4.420 nan 0.000 0.267 35 P C -0.065 177.144 177.300 -0.152 0.000 1.205 35 P CA -0.319 62.526 63.100 -0.425 0.000 0.765 35 P CB 0.492 31.847 31.700 -0.576 0.000 0.828 36 K N 2.603 122.943 120.400 -0.099 0.000 2.280 36 K HA 0.111 4.431 4.320 -0.000 0.000 0.202 36 K C 0.386 176.952 176.600 -0.056 0.000 1.047 36 K CA 0.764 57.030 56.287 -0.036 0.000 0.942 36 K CB 0.064 32.562 32.500 -0.003 0.000 0.739 36 K HN 0.400 nan 8.250 nan 0.000 0.457 37 A N 1.219 123.981 122.820 -0.098 0.000 2.540 37 A HA 0.507 4.827 4.320 -0.000 0.000 0.297 37 A C -1.666 175.850 177.584 -0.114 0.000 1.056 37 A CA -1.017 50.970 52.037 -0.083 0.000 0.700 37 A CB 1.525 20.489 19.000 -0.059 0.000 1.280 37 A HN 0.226 nan 8.150 nan 0.000 0.398 38 R N 1.146 121.593 120.500 -0.089 0.000 2.229 38 R HA 0.643 4.983 4.340 -0.000 0.000 0.328 38 R C -0.298 175.962 176.300 -0.068 0.000 1.009 38 R CA 0.231 56.278 56.100 -0.088 0.000 0.864 38 R CB 0.096 30.354 30.300 -0.070 0.000 1.085 38 R HN 1.461 nan 8.270 nan 0.000 0.453 39 C N 3.690 122.948 119.300 -0.071 0.000 3.161 39 C HA 0.722 5.182 4.460 -0.000 0.000 0.330 39 C C -1.444 173.510 174.990 -0.060 0.000 1.396 39 C CA -0.814 58.170 59.018 -0.056 0.000 1.536 39 C CB 2.210 29.920 27.740 -0.049 0.000 1.978 39 C HN 0.839 nan 8.230 nan 0.000 0.454 40 Q N 1.706 121.476 119.800 -0.050 0.000 2.325 40 Q HA 0.514 4.854 4.340 -0.000 0.000 0.270 40 Q C -0.728 175.248 176.000 -0.041 0.000 1.020 40 Q CA -0.468 55.302 55.803 -0.055 0.000 0.785 40 Q CB 1.408 30.120 28.738 -0.043 0.000 1.259 40 Q HN 1.080 nan 8.270 nan 0.000 0.452 41 V N 4.991 124.865 119.914 -0.067 0.000 2.455 41 V HA 0.401 4.521 4.120 -0.000 0.000 0.273 41 V C -0.509 175.647 176.094 0.103 0.000 1.045 41 V CA -0.297 61.981 62.300 -0.037 0.000 0.976 41 V CB -0.199 31.541 31.823 -0.138 0.000 0.993 41 V HN 0.708 nan 8.190 nan 0.000 0.475 42 I N 3.294 123.950 120.570 0.143 0.000 2.740 42 I HA 0.565 4.735 4.170 -0.000 0.000 0.303 42 I C 0.193 176.370 176.117 0.101 0.000 1.044 42 I CA -0.789 60.596 61.300 0.143 0.000 1.064 42 I CB 1.628 39.649 38.000 0.036 0.000 1.249 42 I HN 0.751 nan 8.210 nan 0.000 0.433 43 N N 3.019 121.681 118.700 -0.063 0.000 2.608 43 N HA -0.230 4.510 4.740 -0.000 0.000 0.273 43 N C -1.668 173.815 175.510 -0.046 0.000 1.133 43 N CA 0.814 53.792 53.050 -0.120 0.000 0.726 43 N CB -0.417 38.045 38.487 -0.042 0.000 0.890 43 N HN 0.796 nan 8.380 nan 0.000 0.548 44 Y N -0.466 119.790 120.300 -0.072 0.000 2.549 44 Y HA 0.735 5.285 4.550 -0.000 0.000 0.339 44 Y C -0.031 175.819 175.900 -0.084 0.000 1.053 44 Y CA -1.323 56.733 58.100 -0.074 0.000 1.105 44 Y CB 1.203 39.615 38.460 -0.080 0.000 1.258 44 Y HN 0.174 nan 8.280 nan 0.000 0.478 45 E N 3.217 123.483 120.200 0.109 0.000 2.580 45 E HA 0.383 4.733 4.350 -0.000 0.000 0.248 45 E C -2.152 174.395 176.600 -0.088 0.000 1.018 45 E CA -0.406 55.969 56.400 -0.041 0.000 0.775 45 E CB 0.654 30.350 29.700 -0.006 0.000 1.378 45 E HN 0.870 nan 8.360 nan 0.000 0.401 46 L N 4.274 125.432 121.223 -0.108 0.000 2.294 46 L HA 0.482 4.822 4.340 -0.000 0.000 0.283 46 L C -0.781 176.047 176.870 -0.071 0.000 1.015 46 L CA -0.858 53.970 54.840 -0.021 0.000 0.831 46 L CB 0.706 42.839 42.059 0.122 0.000 1.217 46 L HN 0.431 nan 8.230 nan 0.000 0.420 47 W N 2.411 123.876 121.300 0.275 0.000 2.322 47 W HA 0.242 4.902 4.660 -0.000 0.000 0.307 47 W C 1.373 178.073 176.519 0.303 0.000 1.220 47 W CA -0.326 57.178 57.345 0.265 0.000 1.210 47 W CB 0.917 30.526 29.460 0.249 0.000 1.223 47 W HN 0.577 nan 8.180 nan 0.000 0.511 48 E N 0.723 121.139 120.200 0.360 0.000 2.110 48 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 48 E C 1.814 178.538 176.600 0.206 0.000 0.988 48 E CA 2.250 58.772 56.400 0.204 0.000 0.804 48 E CB 0.394 30.152 29.700 0.097 0.000 0.745 48 E HN 0.605 nan 8.360 nan 0.000 0.458 49 T N -5.366 109.364 114.554 0.293 0.000 2.989 49 T HA 0.287 4.637 4.350 -0.000 0.000 0.250 49 T C 1.239 176.212 174.700 0.455 0.000 0.981 49 T CA 0.354 62.636 62.100 0.304 0.000 0.980 49 T CB 0.892 69.895 68.868 0.224 0.000 1.133 49 T HN 0.246 nan 8.240 nan 0.000 0.489 50 G N 1.044 110.072 108.800 0.379 0.000 2.248 50 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.252 50 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.252 50 G C 0.104 174.937 174.900 -0.112 0.000 1.085 50 G CA 0.313 45.519 45.100 0.176 0.000 0.845 50 G HN 0.566 nan 8.290 nan 0.000 0.494 51 Y N -0.554 119.651 120.300 -0.158 0.000 2.200 51 Y HA 0.271 4.821 4.550 -0.000 0.000 0.290 51 Y C 2.347 178.015 175.900 -0.386 0.000 1.137 51 Y CA 2.581 60.536 58.100 -0.242 0.000 1.163 51 Y CB 0.032 38.423 38.460 -0.114 0.000 0.988 51 Y HN 0.387 nan 8.280 nan 0.000 0.518 52 L N -2.574 118.400 121.223 -0.415 0.000 2.641 52 L HA 0.276 4.616 4.340 -0.000 0.000 0.207 52 L C -0.864 175.503 176.870 -0.839 0.000 1.049 52 L CA 0.164 54.597 54.840 -0.679 0.000 0.866 52 L CB 0.019 41.675 42.059 -0.673 0.000 1.264 52 L HN -0.059 nan 8.230 nan 0.000 0.483 53 Y N -0.393 119.432 120.300 -0.793 0.000 2.528 53 Y HA 0.533 5.083 4.550 -0.000 0.000 0.335 53 Y C 0.400 175.913 175.900 -0.645 0.000 1.093 53 Y CA -1.048 56.605 58.100 -0.745 0.000 1.134 53 Y CB 1.110 39.048 38.460 -0.871 0.000 1.253 53 Y HN -0.043 nan 8.280 nan 0.000 0.478 54 T N -1.463 113.035 114.554 -0.092 0.000 2.875 54 T HA 0.488 4.838 4.350 -0.000 0.000 0.284 54 T C 0.000 174.837 174.700 0.227 0.000 0.995 54 T CA -0.999 61.130 62.100 0.049 0.000 1.060 54 T CB 1.039 69.927 68.868 0.035 0.000 0.967 54 T HN 0.536 nan 8.240 nan 0.000 0.476 55 S N 2.134 118.008 115.700 0.289 0.000 2.593 55 S HA 0.552 5.022 4.470 -0.000 0.000 0.269 55 S C 0.370 174.992 174.600 0.036 0.000 1.334 55 S CA -0.812 57.514 58.200 0.210 0.000 1.015 55 S CB 0.449 63.556 63.200 -0.155 0.000 0.912 55 S HN 1.103 nan 8.310 nan 0.000 0.541 56 S N -0.201 115.512 115.700 0.021 0.000 2.546 56 S HA 0.842 5.312 4.470 -0.000 0.000 0.272 56 S C -0.994 173.611 174.600 0.009 0.000 1.140 56 S CA -0.828 57.377 58.200 0.009 0.000 0.920 56 S CB 1.725 64.953 63.200 0.046 0.000 1.083 56 S HN 1.136 nan 8.310 nan 0.000 0.476 57 A N 1.751 124.572 122.820 0.002 0.000 2.577 57 A HA 0.745 5.064 4.320 -0.000 0.000 0.297 57 A C -0.540 177.058 177.584 0.023 0.000 1.060 57 A CA -0.812 51.246 52.037 0.036 0.000 0.697 57 A CB 1.290 20.299 19.000 0.015 0.000 1.281 57 A HN 0.842 nan 8.150 nan 0.000 0.402 58 T N 2.674 117.250 114.554 0.036 0.000 2.743 58 T HA 0.553 4.903 4.350 -0.000 0.000 0.293 58 T C -0.181 174.529 174.700 0.018 0.000 0.945 58 T CA 0.102 62.214 62.100 0.020 0.000 1.030 58 T CB -0.039 68.838 68.868 0.015 0.000 0.912 58 T HN 0.426 nan 8.240 nan 0.000 0.483 59 L N 2.777 124.002 121.223 0.004 0.000 2.331 59 L HA 0.389 4.729 4.340 -0.000 0.000 0.275 59 L C 2.081 178.946 176.870 -0.008 0.000 1.022 59 L CA -0.824 54.013 54.840 -0.005 0.000 0.812 59 L CB 1.435 43.487 42.059 -0.013 0.000 1.257 59 L HN 0.769 nan 8.230 nan 0.000 0.435 60 T N -1.108 113.437 114.554 -0.013 0.000 2.746 60 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 60 T C 0.820 175.510 174.700 -0.016 0.000 1.039 60 T CA 0.637 62.728 62.100 -0.014 0.000 1.142 60 T CB -0.042 68.815 68.868 -0.017 0.000 0.866 60 T HN 0.227 nan 8.240 nan 0.000 0.444 61 V N 2.914 122.815 119.914 -0.021 0.000 2.834 61 V HA 0.437 4.557 4.120 -0.000 0.000 0.301 61 V C 0.572 176.657 176.094 -0.016 0.000 1.066 61 V CA -0.454 61.833 62.300 -0.021 0.000 1.052 61 V CB 1.318 33.123 31.823 -0.029 0.000 1.021 61 V HN 0.728 nan 8.190 nan 0.000 0.480 62 S N 6.158 121.850 115.700 -0.013 0.000 3.919 62 S HA 0.260 4.730 4.470 -0.000 0.000 0.245 62 S C -0.215 174.379 174.600 -0.010 0.000 1.344 62 S CA -0.277 57.917 58.200 -0.010 0.000 0.896 62 S CB -0.314 62.881 63.200 -0.007 0.000 1.557 62 S HN 1.244 nan 8.310 nan 0.000 0.468 63 V N 0.877 120.785 119.914 -0.010 0.000 2.963 63 V HA 0.511 4.631 4.120 -0.000 0.000 0.306 63 V C -0.006 176.085 176.094 -0.005 0.000 1.077 63 V CA -0.688 61.607 62.300 -0.009 0.000 1.124 63 V CB 0.369 32.187 31.823 -0.008 0.000 0.987 63 V HN 0.896 nan 8.190 nan 0.000 0.487 64 E N 2.174 122.372 120.200 -0.004 0.000 2.359 64 E HA 0.660 5.010 4.350 -0.000 0.000 0.266 64 E C -1.098 175.501 176.600 -0.002 0.000 0.920 64 E CA -1.219 55.179 56.400 -0.002 0.000 0.788 64 E CB 2.018 31.716 29.700 -0.002 0.000 1.279 64 E HN 0.543 nan 8.360 nan 0.000 0.438 65 V N 1.732 121.645 119.914 -0.002 0.000 2.557 65 V HA 0.256 4.376 4.120 -0.000 0.000 0.301 65 V C 1.314 177.405 176.094 -0.005 0.000 1.026 65 V CA 1.779 64.078 62.300 -0.003 0.000 1.137 65 V CB -0.174 31.646 31.823 -0.004 0.000 0.917 65 V HN 1.075 nan 8.190 nan 0.000 0.484 66 G N 3.836 112.630 108.800 -0.009 0.000 2.339 66 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.209 66 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.209 66 G C -0.075 174.807 174.900 -0.029 0.000 1.015 66 G CA -0.111 44.980 45.100 -0.017 0.000 0.635 66 G HN 0.663 nan 8.290 nan 0.000 0.499 67 D N 1.877 122.264 120.400 -0.021 0.000 2.449 67 D HA 0.390 5.030 4.640 -0.000 0.000 0.236 67 D C 0.889 177.162 176.300 -0.044 0.000 1.149 67 D CA 0.279 54.260 54.000 -0.032 0.000 0.878 67 D CB 0.692 41.486 40.800 -0.009 0.000 1.198 67 D HN 0.262 nan 8.370 nan 0.000 0.446 68 I N 1.744 122.248 120.570 -0.110 0.000 2.331 68 I HA 0.173 4.343 4.170 -0.000 0.000 0.292 68 I C 0.072 176.233 176.117 0.074 0.000 0.998 68 I CA -0.738 60.499 61.300 -0.105 0.000 1.267 68 I CB 0.972 38.620 38.000 -0.587 0.000 1.386 68 I HN -0.025 nan 8.210 nan 0.000 0.476 69 V N 6.663 126.663 119.914 0.145 0.000 2.347 69 V HA 0.299 4.419 4.120 -0.000 0.000 0.280 69 V C 0.217 176.444 176.094 0.222 0.000 1.021 69 V CA -0.665 61.737 62.300 0.171 0.000 0.847 69 V CB 1.488 33.400 31.823 0.148 0.000 0.990 69 V HN 0.739 nan 8.190 nan 0.000 0.444 70 Q N 4.933 124.861 119.800 0.213 0.000 2.400 70 Q HA 0.508 4.848 4.340 -0.000 0.000 0.255 70 Q C -1.104 174.968 176.000 0.120 0.000 1.008 70 Q CA -0.593 55.329 55.803 0.199 0.000 0.841 70 Q CB 1.107 30.041 28.738 0.327 0.000 1.220 70 Q HN 0.726 nan 8.270 nan 0.000 0.474 71 I N 5.051 125.691 120.570 0.116 0.000 2.352 71 I HA 0.173 4.343 4.170 -0.000 0.000 0.290 71 I C -0.367 175.748 176.117 -0.004 0.000 1.036 71 I CA -0.126 61.179 61.300 0.007 0.000 1.336 71 I CB 0.810 38.817 38.000 0.011 0.000 1.407 71 I HN 0.476 nan 8.210 nan 0.000 0.497 72 L N 6.701 127.844 121.223 -0.134 0.000 2.325 72 L HA 0.558 4.898 4.340 -0.000 0.000 0.279 72 L C -0.876 175.835 176.870 -0.264 0.000 1.054 72 L CA -0.429 54.372 54.840 -0.065 0.000 0.804 72 L CB 0.739 42.780 42.059 -0.030 0.000 1.200 72 L HN 0.368 nan 8.230 nan 0.000 0.436 73 F N 1.763 121.710 119.950 -0.004 0.000 2.529 73 F HA 0.383 4.910 4.527 -0.000 0.000 0.320 73 F C -1.694 174.107 175.800 0.001 0.000 1.118 73 F CA -1.607 56.390 58.000 -0.006 0.000 0.915 73 F CB 1.737 40.734 39.000 -0.005 0.000 1.161 73 F HN 0.344 nan 8.300 nan 0.000 0.445 74 P HA 0.034 nan 4.420 nan 0.000 0.246 74 P C -1.019 176.335 177.300 0.090 0.000 1.686 74 P CA 0.338 63.495 63.100 0.094 0.000 0.867 74 P CB -0.291 31.444 31.700 0.058 0.000 1.733 75 E N -0.741 119.523 120.200 0.106 0.000 2.393 75 E HA 0.533 4.883 4.350 -0.000 0.000 0.273 75 E C -0.981 175.639 176.600 0.034 0.000 0.918 75 E CA -1.341 55.092 56.400 0.054 0.000 0.773 75 E CB 2.244 31.964 29.700 0.034 0.000 1.275 75 E HN -0.134 nan 8.360 nan 0.000 0.451 76 V N -0.966 118.951 119.914 0.004 0.000 2.555 76 V HA 0.647 4.767 4.120 -0.000 0.000 0.302 76 V C -0.456 175.618 176.094 -0.034 0.000 1.038 76 V CA -0.917 61.382 62.300 -0.002 0.000 0.887 76 V CB 1.455 33.282 31.823 0.007 0.000 0.991 76 V HN 0.542 nan 8.190 nan 0.000 0.434 77 V N 6.136 126.033 119.914 -0.028 0.000 2.370 77 V HA 0.516 4.636 4.120 -0.000 0.000 0.283 77 V C -2.296 173.788 176.094 -0.017 0.000 1.023 77 V CA -1.461 60.812 62.300 -0.045 0.000 0.857 77 V CB 1.952 33.745 31.823 -0.051 0.000 0.985 77 V HN 0.929 nan 8.190 nan 0.000 0.443 78 P HA 0.467 nan 4.420 nan 0.000 0.300 78 P C -0.884 176.427 177.300 0.019 0.000 1.356 78 P CA -0.484 62.611 63.100 -0.008 0.000 0.823 78 P CB 1.096 32.788 31.700 -0.014 0.000 0.934 79 I N -0.811 119.779 120.570 0.033 0.000 2.392 79 I HA 0.538 4.708 4.170 -0.000 0.000 0.295 79 I C -0.004 176.156 176.117 0.071 0.000 0.985 79 I CA -0.834 60.517 61.300 0.085 0.000 1.221 79 I CB 1.555 39.644 38.000 0.148 0.000 1.366 79 I HN 0.160 nan 8.210 nan 0.000 0.467 80 E N 4.468 124.753 120.200 0.141 0.000 2.001 80 E HA 0.117 4.467 4.350 -0.000 0.000 0.279 80 E C 0.473 177.241 176.600 0.279 0.000 1.045 80 E CA -0.106 56.397 56.400 0.172 0.000 0.833 80 E CB 0.755 30.600 29.700 0.241 0.000 1.077 80 E HN 0.864 nan 8.360 nan 0.000 0.397 81 E N 2.957 123.223 120.200 0.109 0.000 2.299 81 E HA 0.097 4.447 4.350 -0.000 0.000 0.193 81 E C 0.277 176.901 176.600 0.040 0.000 0.998 81 E CA 0.088 56.557 56.400 0.115 0.000 0.851 81 E CB 0.470 30.108 29.700 -0.103 0.000 0.795 81 E HN 0.242 nan 8.360 nan 0.000 0.492 82 A N 0.835 123.503 122.820 -0.253 0.000 2.532 82 A HA 0.347 4.667 4.320 -0.000 0.000 0.290 82 A C 0.434 177.444 177.584 -0.957 0.000 1.143 82 A CA -0.738 50.870 52.037 -0.715 0.000 0.728 82 A CB 1.229 19.972 19.000 -0.427 0.000 1.317 82 A HN 0.126 nan 8.150 nan 0.000 0.414 83 L N 0.336 120.825 121.223 -1.224 0.000 2.021 83 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 83 L C 1.607 178.222 176.870 -0.424 0.000 1.074 83 L CA 3.308 57.565 54.840 -0.972 0.000 0.760 83 L CB -0.912 40.748 42.059 -0.664 0.000 0.889 83 L HN 0.941 nan 8.230 nan 0.000 0.433 84 G N -1.340 107.264 108.800 -0.326 0.000 2.743 84 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.206 84 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.206 84 G C 0.787 175.595 174.900 -0.152 0.000 1.115 84 G CA -0.313 44.676 45.100 -0.185 0.000 0.782 84 G HN 0.119 nan 8.290 nan 0.000 0.524 85 K N 1.391 121.677 120.400 -0.190 0.000 2.339 85 K HA 0.309 4.629 4.320 -0.000 0.000 0.286 85 K C -0.628 175.901 176.600 -0.119 0.000 1.050 85 K CA 0.129 56.324 56.287 -0.152 0.000 0.956 85 K CB 0.567 32.962 32.500 -0.175 0.000 0.990 85 K HN 0.024 nan 8.250 nan 0.000 0.475 86 K N 3.345 123.688 120.400 -0.095 0.000 2.316 86 K HA 0.264 4.584 4.320 -0.000 0.000 0.251 86 K C -0.862 175.677 176.600 -0.103 0.000 0.934 86 K CA -0.696 55.547 56.287 -0.074 0.000 0.802 86 K CB 2.111 34.587 32.500 -0.041 0.000 1.171 86 K HN 0.365 nan 8.250 nan 0.000 0.426 87 K N 2.477 122.802 120.400 -0.125 0.000 2.292 87 K HA 0.213 4.533 4.320 -0.000 0.000 0.257 87 K C -0.654 175.890 176.600 -0.095 0.000 0.940 87 K CA -0.719 55.477 56.287 -0.153 0.000 0.811 87 K CB 1.011 33.336 32.500 -0.293 0.000 1.120 87 K HN 0.277 nan 8.250 nan 0.000 0.428 88 K N 4.672 125.033 120.400 -0.064 0.000 2.166 88 K HA 0.060 4.380 4.320 -0.000 0.000 0.273 88 K C -0.345 176.250 176.600 -0.007 0.000 1.095 88 K CA -0.071 56.199 56.287 -0.027 0.000 0.985 88 K CB -0.005 32.486 32.500 -0.014 0.000 1.172 88 K HN 0.460 nan 8.250 nan 0.000 0.401 89 L N 4.241 125.468 121.223 0.006 0.000 2.264 89 L HA 0.247 4.587 4.340 -0.000 0.000 0.289 89 L C -0.241 176.662 176.870 0.054 0.000 1.044 89 L CA -0.280 54.590 54.840 0.050 0.000 0.807 89 L CB 0.869 42.973 42.059 0.075 0.000 1.192 89 L HN 0.451 nan 8.230 nan 0.000 0.425 90 N N 4.045 122.790 118.700 0.075 0.000 2.513 90 N HA 0.083 4.823 4.740 -0.000 0.000 0.268 90 N C -0.213 175.345 175.510 0.080 0.000 1.180 90 N CA -0.422 52.673 53.050 0.074 0.000 0.948 90 N CB 1.505 40.044 38.487 0.087 0.000 1.083 90 N HN 0.477 nan 8.380 nan 0.000 0.455 91 L N 2.618 123.884 121.223 0.070 0.000 2.477 91 L HA 0.097 4.437 4.340 -0.000 0.000 0.272 91 L C -0.288 176.679 176.870 0.161 0.000 1.157 91 L CA 0.769 55.641 54.840 0.052 0.000 0.889 91 L CB -0.155 41.873 42.059 -0.051 0.000 1.158 91 L HN 0.402 nan 8.230 nan 0.000 0.473 92 D N 4.832 125.303 120.400 0.118 0.000 2.732 92 D HA 0.508 5.148 4.640 -0.000 0.000 0.229 92 D C -0.931 175.434 176.300 0.108 0.000 1.152 92 D CA -0.150 53.946 54.000 0.160 0.000 0.854 92 D CB 1.887 42.747 40.800 0.101 0.000 1.590 92 D HN 0.477 nan 8.370 nan 0.000 0.468 93 M N 2.091 121.778 119.600 0.144 0.000 1.999 93 M HA 0.312 4.792 4.480 -0.000 0.000 0.299 93 M C -1.189 175.008 176.300 -0.173 0.000 0.900 93 M CA -0.783 54.511 55.300 -0.010 0.000 0.904 93 M CB 1.795 34.537 32.600 0.238 0.000 1.477 93 M HN -0.020 nan 8.290 nan 0.000 0.403 94 V N 4.049 123.785 119.914 -0.295 0.000 2.407 94 V HA 0.491 4.611 4.120 -0.000 0.000 0.278 94 V C -0.911 175.014 176.094 -0.281 0.000 1.037 94 V CA -0.290 61.906 62.300 -0.174 0.000 0.900 94 V CB 0.844 32.600 31.823 -0.110 0.000 0.983 94 V HN 0.608 nan 8.190 nan 0.000 0.459 95 Y N 3.668 124.091 120.300 0.205 0.000 2.609 95 Y HA 0.697 5.247 4.550 -0.000 0.000 0.342 95 Y C -0.370 175.638 175.900 0.180 0.000 1.058 95 Y CA -1.077 57.150 58.100 0.211 0.000 1.055 95 Y CB 1.997 40.552 38.460 0.158 0.000 1.292 95 Y HN 0.552 nan 8.280 nan 0.000 0.476 96 L N 1.470 122.874 121.223 0.302 0.000 2.307 96 L HA 0.742 5.082 4.340 -0.000 0.000 0.284 96 L C -1.208 175.725 176.870 0.105 0.000 1.023 96 L CA -0.655 54.264 54.840 0.132 0.000 0.810 96 L CB 1.303 43.370 42.059 0.013 0.000 1.231 96 L HN 0.459 nan 8.230 nan 0.000 0.423 97 V N 4.732 124.680 119.914 0.057 0.000 2.439 97 V HA 0.142 4.262 4.120 -0.000 0.000 0.271 97 V C 1.273 177.377 176.094 0.018 0.000 1.040 97 V CA 0.644 62.965 62.300 0.034 0.000 1.002 97 V CB 0.496 32.331 31.823 0.019 0.000 1.000 97 V HN 1.044 nan 8.190 nan 0.000 0.477 98 T N 0.529 115.094 114.554 0.018 0.000 3.010 98 T HA 0.143 4.493 4.350 -0.000 0.000 0.252 98 T C 0.305 175.006 174.700 0.002 0.000 1.047 98 T CA 0.450 62.555 62.100 0.007 0.000 1.140 98 T CB 0.280 69.154 68.868 0.010 0.000 0.885 98 T HN 0.598 nan 8.240 nan 0.000 0.464 99 D N -0.450 119.953 120.400 0.003 0.000 2.836 99 D HA 0.467 5.107 4.640 -0.000 0.000 0.215 99 D C -1.851 174.451 176.300 0.002 0.000 1.255 99 D CA -0.523 53.478 54.000 0.001 0.000 0.822 99 D CB 2.202 43.002 40.800 -0.000 0.000 1.656 99 D HN 0.053 nan 8.370 nan 0.000 0.511 100 V N 3.515 123.429 119.914 0.001 0.000 2.495 100 V HA 0.452 4.572 4.120 -0.000 0.000 0.298 100 V C 0.030 176.125 176.094 0.000 0.000 1.031 100 V CA -0.758 61.542 62.300 0.000 0.000 0.871 100 V CB 1.578 33.401 31.823 -0.001 0.000 0.988 100 V HN 0.672 nan 8.190 nan 0.000 0.432 101 D N 3.131 123.532 120.400 0.001 0.000 2.511 101 D HA 0.192 4.832 4.640 -0.000 0.000 0.276 101 D C 0.841 177.142 176.300 0.000 0.000 1.220 101 D CA -0.517 53.484 54.000 0.001 0.000 1.077 101 D CB 0.810 41.611 40.800 0.002 0.000 1.126 101 D HN 0.401 nan 8.370 nan 0.000 0.583 102 E N -0.544 119.656 120.200 0.000 0.000 2.077 102 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 102 E C 1.656 178.256 176.600 -0.000 0.000 0.989 102 E CA 1.784 58.184 56.400 -0.000 0.000 0.800 102 E CB -0.425 29.275 29.700 -0.000 0.000 0.746 102 E HN 0.496 nan 8.360 nan 0.000 0.452 103 S N 0.133 115.834 115.700 0.001 0.000 2.754 103 S HA 0.070 4.540 4.470 -0.000 0.000 0.223 103 S C 0.467 175.068 174.600 0.001 0.000 0.951 103 S CA 0.264 58.465 58.200 0.001 0.000 0.954 103 S CB -0.521 62.680 63.200 0.002 0.000 0.780 103 S HN 0.315 nan 8.310 nan 0.000 0.509 104 N N 1.257 119.958 118.700 0.000 0.000 2.708 104 N HA -0.219 4.521 4.740 -0.000 0.000 0.251 104 N C -0.302 175.209 175.510 0.001 0.000 1.123 104 N CA 0.963 54.013 53.050 -0.000 0.000 0.739 104 N CB -1.229 37.257 38.487 -0.002 0.000 1.113 104 N HN 0.704 nan 8.380 nan 0.000 0.561 105 K N 0.474 120.875 120.400 0.003 0.000 2.310 105 K HA 0.471 4.791 4.320 -0.000 0.000 0.290 105 K C -0.435 176.167 176.600 0.003 0.000 1.077 105 K CA 0.118 56.408 56.287 0.005 0.000 0.922 105 K CB 0.337 32.842 32.500 0.008 0.000 1.057 105 K HN 0.279 nan 8.250 nan 0.000 0.479 106 A N 3.731 126.551 122.820 -0.000 0.000 2.301 106 A HA 0.272 4.592 4.320 -0.000 0.000 0.298 106 A C -0.328 177.251 177.584 -0.008 0.000 1.185 106 A CA -0.506 51.529 52.037 -0.004 0.000 0.830 106 A CB 0.654 19.651 19.000 -0.005 0.000 1.112 106 A HN 0.712 nan 8.150 nan 0.000 0.508 107 T N 3.978 118.531 114.554 -0.002 0.000 2.723 107 T HA 0.431 4.781 4.350 -0.000 0.000 0.297 107 T C -0.105 174.594 174.700 -0.002 0.000 0.925 107 T CA 0.201 62.302 62.100 0.002 0.000 1.030 107 T CB -0.306 68.568 68.868 0.011 0.000 0.905 107 T HN 0.420 nan 8.240 nan 0.000 0.502 108 L N 3.686 124.887 121.223 -0.037 0.000 2.282 108 L HA 0.519 4.859 4.340 -0.000 0.000 0.288 108 L C 0.395 177.306 176.870 0.067 0.000 1.033 108 L CA -0.705 54.107 54.840 -0.048 0.000 0.807 108 L CB 1.275 43.123 42.059 -0.352 0.000 1.209 108 L HN 0.422 nan 8.230 nan 0.000 0.423 109 K N 2.722 123.240 120.400 0.197 0.000 2.274 109 K HA 0.321 4.641 4.320 -0.000 0.000 0.262 109 K C -0.551 176.315 176.600 0.442 0.000 0.961 109 K CA -0.818 55.627 56.287 0.264 0.000 0.833 109 K CB 1.016 33.605 32.500 0.148 0.000 1.102 109 K HN 0.462 nan 8.250 nan 0.000 0.436 110 N N 3.452 122.476 118.700 0.540 0.000 2.359 110 N HA -0.100 4.640 4.740 -0.000 0.000 0.261 110 N C 0.395 176.133 175.510 0.380 0.000 1.267 110 N CA 0.360 53.701 53.050 0.485 0.000 0.864 110 N CB 0.123 38.935 38.487 0.543 0.000 1.063 110 N HN 0.536 nan 8.380 nan 0.000 0.474 111 Y N 2.549 122.941 120.300 0.154 0.000 2.096 111 Y HA -0.395 4.155 4.550 -0.000 0.000 0.278 111 Y C 1.860 177.815 175.900 0.092 0.000 1.192 111 Y CA 1.753 59.914 58.100 0.103 0.000 1.143 111 Y CB -0.261 38.231 38.460 0.054 0.000 0.963 111 Y HN 0.713 nan 8.280 nan 0.000 0.505 112 F N -0.850 119.156 119.950 0.093 0.000 2.075 112 F HA -0.261 4.266 4.527 -0.000 0.000 0.297 112 F C 1.675 177.366 175.800 -0.181 0.000 1.113 112 F CA 2.055 59.981 58.000 -0.124 0.000 1.218 112 F CB -0.920 37.872 39.000 -0.348 0.000 0.984 112 F HN 0.073 nan 8.300 nan 0.000 0.472 113 W N 0.162 121.505 121.300 0.071 0.000 2.465 113 W HA 0.017 4.677 4.660 -0.000 0.000 0.268 113 W C 2.429 178.876 176.519 -0.121 0.000 1.242 113 W CA 1.078 58.413 57.345 -0.018 0.000 1.248 113 W CB -0.873 28.687 29.460 0.166 0.000 1.118 113 W HN 0.118 nan 8.180 nan 0.000 0.587 114 A N -0.418 122.422 122.820 0.032 0.000 2.072 114 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 114 A C 1.892 179.341 177.584 -0.225 0.000 1.156 114 A CA 1.070 53.055 52.037 -0.086 0.000 0.701 114 A CB -0.522 18.414 19.000 -0.107 0.000 0.816 114 A HN 0.340 nan 8.150 nan 0.000 0.458 115 M N 0.150 119.551 119.600 -0.331 0.000 2.216 115 M HA 0.056 4.536 4.480 -0.000 0.000 0.264 115 M C 1.677 177.790 176.300 -0.310 0.000 1.080 115 M CA 1.575 56.667 55.300 -0.348 0.000 1.153 115 M CB -0.192 32.209 32.600 -0.333 0.000 1.356 115 M HN 0.494 nan 8.290 nan 0.000 0.432 116 I N -1.275 119.045 120.570 -0.416 0.000 3.680 116 I HA 0.148 4.318 4.170 -0.000 0.000 0.306 116 I C -0.149 175.870 176.117 -0.164 0.000 1.260 116 I CA -0.081 61.012 61.300 -0.344 0.000 1.201 116 I CB -0.671 37.019 38.000 -0.517 0.000 1.009 116 I HN 0.121 nan 8.210 nan 0.000 0.467 117 E N 1.515 121.637 120.200 -0.131 0.000 2.414 117 E HA 0.069 4.419 4.350 -0.000 0.000 0.263 117 E C 0.732 177.294 176.600 -0.065 0.000 1.000 117 E CA 0.518 56.875 56.400 -0.072 0.000 0.914 117 E CB 0.591 30.245 29.700 -0.077 0.000 0.948 117 E HN 0.491 nan 8.360 nan 0.000 0.444 118 S N 0.238 115.915 115.700 -0.038 0.000 3.146 118 S HA -0.237 4.233 4.470 -0.000 0.000 0.285 118 S C 0.012 174.600 174.600 -0.021 0.000 1.293 118 S CA 0.495 58.678 58.200 -0.028 0.000 1.137 118 S CB -1.100 62.079 63.200 -0.034 0.000 1.357 118 S HN 0.481 nan 8.310 nan 0.000 0.678 119 L N 3.207 124.414 121.223 -0.026 0.000 2.319 119 L HA 0.451 4.791 4.340 -0.000 0.000 0.280 119 L C -0.187 176.703 176.870 0.034 0.000 1.099 119 L CA 0.407 55.236 54.840 -0.018 0.000 0.828 119 L CB 0.597 42.611 42.059 -0.075 0.000 1.150 119 L HN 0.039 nan 8.230 nan 0.000 0.442 120 D N 3.885 124.320 120.400 0.059 0.000 2.248 120 D HA 0.387 5.027 4.640 -0.000 0.000 0.246 120 D C -1.162 175.202 176.300 0.106 0.000 1.027 120 D CA -0.152 53.887 54.000 0.065 0.000 0.853 120 D CB 2.721 43.543 40.800 0.037 0.000 1.243 120 D HN 0.341 nan 8.370 nan 0.000 0.462 121 V N 3.425 123.372 119.914 0.056 0.000 2.447 121 V HA 0.357 4.477 4.120 -0.000 0.000 0.292 121 V C -2.544 173.504 176.094 -0.077 0.000 1.021 121 V CA -1.913 60.372 62.300 -0.025 0.000 0.850 121 V CB 2.166 33.977 31.823 -0.019 0.000 1.005 121 V HN 0.364 nan 8.190 nan 0.000 0.426 122 P HA 0.178 nan 4.420 nan 0.000 0.275 122 P C 0.436 177.676 177.300 -0.101 0.000 1.266 122 P CA -0.059 62.990 63.100 -0.086 0.000 0.793 122 P CB 0.891 32.542 31.700 -0.081 0.000 1.074 123 N N -0.213 118.443 118.700 -0.073 0.000 2.289 123 N HA -0.158 4.582 4.740 -0.000 0.000 0.184 123 N C 1.781 177.242 175.510 -0.082 0.000 1.016 123 N CA 1.519 54.528 53.050 -0.068 0.000 0.872 123 N CB -0.633 37.826 38.487 -0.046 0.000 0.973 123 N HN 0.400 nan 8.380 nan 0.000 0.433 124 A N 0.344 123.108 122.820 -0.093 0.000 1.902 124 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 124 A C 2.097 179.604 177.584 -0.129 0.000 1.181 124 A CA 1.211 53.190 52.037 -0.097 0.000 0.623 124 A CB -0.630 18.314 19.000 -0.093 0.000 0.818 124 A HN 0.411 nan 8.150 nan 0.000 0.443 125 I N 0.102 120.557 120.570 -0.191 0.000 2.500 125 I HA -0.147 4.023 4.170 -0.000 0.000 0.252 125 I C 2.590 178.594 176.117 -0.188 0.000 1.142 125 I CA 1.523 62.674 61.300 -0.248 0.000 1.451 125 I CB -0.523 37.197 38.000 -0.467 0.000 1.093 125 I HN 0.478 nan 8.210 nan 0.000 0.430 126 T N -1.629 112.834 114.554 -0.153 0.000 3.035 126 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 126 T C 1.718 176.368 174.700 -0.083 0.000 1.109 126 T CA 0.685 62.717 62.100 -0.114 0.000 1.119 126 T CB -0.279 68.532 68.868 -0.095 0.000 0.900 126 T HN 0.285 nan 8.240 nan 0.000 0.503 127 K N 1.525 121.880 120.400 -0.076 0.000 2.147 127 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 127 K C 1.552 178.128 176.600 -0.040 0.000 1.049 127 K CA 1.417 57.673 56.287 -0.051 0.000 0.936 127 K CB -0.409 32.062 32.500 -0.048 0.000 0.722 127 K HN 0.695 nan 8.250 nan 0.000 0.446 128 T N -0.885 113.640 114.554 -0.049 0.000 2.865 128 T HA 0.104 4.454 4.350 -0.000 0.000 0.302 128 T C 0.801 175.491 174.700 -0.017 0.000 1.078 128 T CA -0.727 61.357 62.100 -0.026 0.000 0.942 128 T CB 0.688 69.538 68.868 -0.029 0.000 1.387 128 T HN 0.175 nan 8.240 nan 0.000 0.557 129 T N -0.409 114.156 114.554 0.019 0.000 2.766 129 T HA 0.176 4.526 4.350 -0.000 0.000 0.295 129 T C 1.204 175.906 174.700 0.003 0.000 1.024 129 T CA -0.739 61.387 62.100 0.043 0.000 1.018 129 T CB 0.061 68.995 68.868 0.111 0.000 1.002 129 T HN 0.525 nan 8.240 nan 0.000 0.532 130 N N -0.201 118.507 118.700 0.012 0.000 2.289 130 N HA -0.080 4.660 4.740 -0.000 0.000 0.184 130 N C 1.307 176.676 175.510 -0.235 0.000 1.016 130 N CA 0.760 53.756 53.050 -0.089 0.000 0.872 130 N CB -0.563 37.950 38.487 0.043 0.000 0.973 130 N HN 0.707 nan 8.380 nan 0.000 0.433 131 F N 2.029 121.843 119.950 -0.226 0.000 2.134 131 F HA -0.046 4.481 4.527 -0.000 0.000 0.299 131 F C 2.233 177.894 175.800 -0.233 0.000 1.097 131 F CA 1.186 59.019 58.000 -0.278 0.000 1.264 131 F CB -0.407 38.603 39.000 0.016 0.000 1.001 131 F HN 0.000 nan 8.300 nan 0.000 0.479 132 A N 0.761 123.369 122.820 -0.353 0.000 1.930 132 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 132 A C 2.237 179.625 177.584 -0.327 0.000 1.175 132 A CA 1.877 53.678 52.037 -0.393 0.000 0.627 132 A CB -1.204 17.694 19.000 -0.171 0.000 0.815 132 A HN 0.519 nan 8.150 nan 0.000 0.443 133 I N -0.216 120.177 120.570 -0.294 0.000 2.286 133 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 133 I C 2.057 177.993 176.117 -0.301 0.000 1.104 133 I CA 0.667 61.822 61.300 -0.243 0.000 1.397 133 I CB -0.270 37.588 38.000 -0.238 0.000 1.072 133 I HN 0.194 nan 8.210 nan 0.000 0.417 134 I N 0.814 121.058 120.570 -0.543 0.000 2.252 134 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 134 I C 2.195 177.920 176.117 -0.652 0.000 1.102 134 I CA 1.698 62.554 61.300 -0.739 0.000 1.385 134 I CB -1.165 36.075 38.000 -1.268 0.000 1.064 134 I HN 0.273 nan 8.210 nan 0.000 0.414 135 D N -0.161 119.880 120.400 -0.598 0.000 2.219 135 D HA -0.249 4.391 4.640 -0.000 0.000 0.205 135 D C 2.140 178.320 176.300 -0.200 0.000 0.970 135 D CA 0.978 54.740 54.000 -0.397 0.000 0.851 135 D CB -0.017 40.486 40.800 -0.495 0.000 0.943 135 D HN 0.372 nan 8.370 nan 0.000 0.488 136 Y N 0.003 120.129 120.300 -0.291 0.000 2.176 136 Y HA -0.001 4.549 4.550 -0.000 0.000 0.291 136 Y C 1.841 177.638 175.900 -0.172 0.000 1.122 136 Y CA 0.961 58.944 58.100 -0.195 0.000 1.128 136 Y CB -0.496 37.855 38.460 -0.181 0.000 1.005 136 Y HN -0.072 nan 8.280 nan 0.000 0.509 137 L N 0.441 121.521 121.223 -0.238 0.000 2.079 137 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 137 L C 0.346 177.063 176.870 -0.255 0.000 1.081 137 L CA 1.392 56.065 54.840 -0.278 0.000 0.752 137 L CB -0.551 41.430 42.059 -0.131 0.000 0.896 137 L HN 0.181 nan 8.230 nan 0.000 0.433 138 I N 0.015 120.457 120.570 -0.214 0.000 2.282 138 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 138 I C -0.771 175.295 176.117 -0.085 0.000 1.090 138 I CA 0.097 61.326 61.300 -0.118 0.000 1.231 138 I CB 0.546 38.491 38.000 -0.092 0.000 1.434 138 I HN -0.006 nan 8.210 nan 0.000 0.487 139 D N 7.493 127.832 120.400 -0.102 0.000 2.738 139 D HA 0.299 4.939 4.640 -0.000 0.000 0.218 139 D C -2.224 174.022 176.300 -0.089 0.000 1.345 139 D CA -1.314 52.638 54.000 -0.081 0.000 0.943 139 D CB 2.485 43.205 40.800 -0.133 0.000 1.514 139 D HN 0.061 nan 8.370 nan 0.000 0.585 140 P HA -0.004 nan 4.420 nan 0.000 0.237 140 P C 0.291 177.551 177.300 -0.066 0.000 1.178 140 P CA 0.366 63.415 63.100 -0.085 0.000 0.766 140 P CB 0.338 31.960 31.700 -0.129 0.000 0.876 141 N N 0.055 118.718 118.700 -0.060 0.000 2.461 141 N HA 0.021 4.761 4.740 -0.000 0.000 0.188 141 N C 1.268 176.741 175.510 -0.062 0.000 1.134 141 N CA 0.609 53.630 53.050 -0.047 0.000 0.878 141 N CB 0.397 38.864 38.487 -0.033 0.000 0.972 141 N HN 0.374 nan 8.380 nan 0.000 0.456 142 K N -0.216 120.127 120.400 -0.095 0.000 2.485 142 K HA 0.144 4.464 4.320 -0.000 0.000 0.200 142 K C 0.033 176.563 176.600 -0.117 0.000 1.344 142 K CA -0.400 55.816 56.287 -0.117 0.000 0.948 142 K CB 0.319 32.703 32.500 -0.193 0.000 1.454 142 K HN -0.043 nan 8.250 nan 0.000 0.502 143 N N 2.698 121.317 118.700 -0.135 0.000 2.329 143 N HA -0.045 4.695 4.740 -0.000 0.000 0.237 143 N C 0.480 175.933 175.510 -0.095 0.000 1.258 143 N CA 0.347 53.318 53.050 -0.132 0.000 0.866 143 N CB 0.285 38.690 38.487 -0.137 0.000 1.102 143 N HN 0.188 nan 8.380 nan 0.000 0.440 144 N N 0.550 119.188 118.700 -0.104 0.000 2.309 144 N HA -0.049 4.691 4.740 -0.000 0.000 0.182 144 N C 0.158 175.628 175.510 -0.067 0.000 1.018 144 N CA 0.789 53.791 53.050 -0.081 0.000 0.876 144 N CB 0.341 38.771 38.487 -0.096 0.000 0.972 144 N HN 0.383 nan 8.380 nan 0.000 0.434 145 L N 0.534 121.698 121.223 -0.097 0.000 2.333 145 L HA 0.381 4.721 4.340 -0.000 0.000 0.269 145 L C -0.199 176.697 176.870 0.043 0.000 1.010 145 L CA -0.935 53.877 54.840 -0.047 0.000 0.818 145 L CB 2.045 43.922 42.059 -0.303 0.000 1.306 145 L HN -0.078 nan 8.230 nan 0.000 0.430 146 M N 2.132 121.820 119.600 0.146 0.000 2.238 146 M HA 0.296 4.776 4.480 -0.000 0.000 0.347 146 M C -0.411 175.853 176.300 -0.060 0.000 1.173 146 M CA 0.247 55.533 55.300 -0.022 0.000 1.147 146 M CB 0.705 33.245 32.600 -0.101 0.000 1.547 146 M HN 0.558 nan 8.290 nan 0.000 0.455 147 S N 3.418 118.953 115.700 -0.275 0.000 2.546 147 S HA 0.487 4.957 4.470 -0.000 0.000 0.272 147 S C -0.508 173.862 174.600 -0.384 0.000 1.140 147 S CA -0.811 57.258 58.200 -0.218 0.000 0.920 147 S CB 0.634 63.841 63.200 0.012 0.000 1.083 147 S HN 0.693 nan 8.310 nan 0.000 0.476 148 Y N 2.345 122.573 120.300 -0.120 0.000 2.441 148 Y HA 0.575 5.125 4.550 -0.000 0.000 0.288 148 Y C 1.593 177.548 175.900 0.092 0.000 1.118 148 Y CA 0.700 58.746 58.100 -0.089 0.000 1.215 148 Y CB 0.258 38.550 38.460 -0.280 0.000 1.118 148 Y HN 1.050 nan 8.280 nan 0.000 0.547 149 G N -1.263 107.751 108.800 0.357 0.000 2.600 149 G HA2 0.501 4.461 3.960 -0.000 0.000 0.293 149 G HA3 0.501 4.461 3.960 -0.000 0.000 0.293 149 G C -2.226 172.907 174.900 0.388 0.000 1.408 149 G CA -0.730 44.610 45.100 0.401 0.000 0.782 149 G HN 0.043 nan 8.290 nan 0.000 0.482 150 Y N -1.526 118.890 120.300 0.192 0.000 2.479 150 Y HA 0.762 5.312 4.550 -0.000 0.000 0.338 150 Y C -1.765 174.285 175.900 0.250 0.000 1.055 150 Y CA -2.213 55.959 58.100 0.119 0.000 1.023 150 Y CB 1.276 39.939 38.460 0.338 0.000 1.287 150 Y HN 0.416 nan 8.280 nan 0.000 0.447 151 F N 5.036 125.251 119.950 0.441 0.000 2.427 151 F HA 0.765 5.292 4.527 -0.000 0.000 0.346 151 F C -0.572 175.568 175.800 0.566 0.000 1.120 151 F CA -1.821 56.370 58.000 0.319 0.000 1.033 151 F CB 1.122 40.197 39.000 0.124 0.000 1.126 151 F HN 0.589 nan 8.300 nan 0.000 0.462 152 F N 0.411 120.669 119.950 0.512 0.000 2.645 152 F HA 0.562 5.089 4.527 -0.000 0.000 0.310 152 F C -1.100 174.846 175.800 0.243 0.000 1.102 152 F CA -1.296 56.957 58.000 0.421 0.000 0.952 152 F CB 1.481 40.786 39.000 0.508 0.000 1.326 152 F HN 0.345 nan 8.300 nan 0.000 0.456 153 N N 1.659 120.400 118.700 0.069 0.000 2.411 153 N HA 0.180 4.920 4.740 -0.000 0.000 0.259 153 N C 0.449 175.768 175.510 -0.319 0.000 1.103 153 N CA 0.228 52.936 53.050 -0.571 0.000 0.954 153 N CB 1.548 39.578 38.487 -0.762 0.000 1.085 153 N HN 0.747 nan 8.380 nan 0.000 0.485 154 S N 1.810 117.291 115.700 -0.365 0.000 2.383 154 S HA -0.182 4.288 4.470 -0.000 0.000 0.229 154 S C 1.934 176.515 174.600 -0.032 0.000 1.030 154 S CA 1.615 59.806 58.200 -0.014 0.000 1.002 154 S CB -0.204 63.088 63.200 0.153 0.000 0.829 154 S HN 0.832 nan 8.310 nan 0.000 0.467 155 S N 2.828 118.365 115.700 -0.273 0.000 2.368 155 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 155 S C 2.012 176.480 174.600 -0.219 0.000 1.029 155 S CA 1.244 59.313 58.200 -0.218 0.000 0.988 155 S CB -0.955 62.064 63.200 -0.303 0.000 0.838 155 S HN 0.720 nan 8.310 nan 0.000 0.462 156 I N -2.595 117.754 120.570 -0.368 0.000 2.394 156 I HA 0.130 4.300 4.170 -0.000 0.000 0.251 156 I C 1.409 177.267 176.117 -0.433 0.000 1.136 156 I CA 1.233 62.257 61.300 -0.459 0.000 1.425 156 I CB -0.538 37.059 38.000 -0.671 0.000 1.079 156 I HN 0.120 nan 8.210 nan 0.000 0.425 157 F N 1.417 121.340 119.950 -0.046 0.000 2.664 157 F HA 0.514 5.041 4.527 -0.000 0.000 0.303 157 F C 2.382 178.197 175.800 0.025 0.000 1.092 157 F CA 0.035 58.015 58.000 -0.034 0.000 1.305 157 F CB -0.323 38.609 39.000 -0.113 0.000 1.054 157 F HN 0.028 nan 8.300 nan 0.000 0.565 158 A N 0.482 123.387 122.820 0.141 0.000 1.930 158 A HA 0.129 4.449 4.320 -0.000 0.000 0.217 158 A C 1.980 179.611 177.584 0.078 0.000 1.175 158 A CA 1.051 53.150 52.037 0.103 0.000 0.627 158 A CB -1.207 17.823 19.000 0.050 0.000 0.815 158 A HN 0.306 nan 8.150 nan 0.000 0.443 159 G N -0.287 108.544 108.800 0.052 0.000 2.614 159 G HA2 0.329 4.289 3.960 -0.000 0.000 0.239 159 G HA3 0.329 4.289 3.960 -0.000 0.000 0.239 159 G C 0.091 175.017 174.900 0.044 0.000 1.240 159 G CA -0.467 44.655 45.100 0.037 0.000 0.842 159 G HN 0.290 nan 8.290 nan 0.000 0.584 160 K N 0.653 121.070 120.400 0.029 0.000 2.401 160 K HA 0.330 4.650 4.320 -0.000 0.000 0.278 160 K C 0.797 177.404 176.600 0.012 0.000 1.018 160 K CA -0.126 56.174 56.287 0.021 0.000 0.981 160 K CB 0.733 33.241 32.500 0.014 0.000 0.933 160 K HN 0.553 nan 8.250 nan 0.000 0.477 161 A N 3.004 125.825 122.820 0.000 0.000 2.448 161 A HA 0.090 4.410 4.320 -0.000 0.000 0.239 161 A C 0.226 177.801 177.584 -0.015 0.000 1.080 161 A CA 0.114 52.141 52.037 -0.016 0.000 0.779 161 A CB -0.261 18.714 19.000 -0.041 0.000 1.026 161 A HN 0.796 nan 8.150 nan 0.000 0.499 162 T N 0.156 114.700 114.554 -0.018 0.000 2.930 162 T HA 0.420 4.770 4.350 -0.000 0.000 0.306 162 T C 0.355 175.044 174.700 -0.019 0.000 1.045 162 T CA -0.052 62.040 62.100 -0.013 0.000 1.134 162 T CB -0.170 68.693 68.868 -0.009 0.000 0.961 162 T HN 0.870 nan 8.240 nan 0.000 0.545 163 I N 0.123 120.685 120.570 -0.013 0.000 2.533 163 I HA 0.333 4.503 4.170 -0.000 0.000 0.284 163 I C 0.067 176.175 176.117 -0.015 0.000 1.109 163 I CA -0.776 60.516 61.300 -0.015 0.000 1.412 163 I CB 0.030 38.024 38.000 -0.010 0.000 1.396 163 I HN 0.385 nan 8.210 nan 0.000 0.543 164 N N 4.906 123.594 118.700 -0.020 0.000 2.508 164 N HA 0.184 4.924 4.740 -0.000 0.000 0.264 164 N C -0.476 175.028 175.510 -0.011 0.000 1.216 164 N CA -0.358 52.681 53.050 -0.019 0.000 0.943 164 N CB 0.649 39.120 38.487 -0.026 0.000 1.113 164 N HN 0.656 nan 8.380 nan 0.000 0.447 165 R N 1.195 121.691 120.500 -0.007 0.000 2.347 165 R HA 0.262 4.602 4.340 -0.000 0.000 0.304 165 R C -0.020 176.279 176.300 -0.001 0.000 1.072 165 R CA -0.437 55.663 56.100 -0.001 0.000 0.980 165 R CB 0.336 30.637 30.300 0.002 0.000 0.986 165 R HN 0.573 nan 8.270 nan 0.000 0.448 166 K N 2.107 122.507 120.400 0.002 0.000 3.495 166 K HA -0.322 3.998 4.320 -0.000 0.000 0.315 166 K C 0.275 176.874 176.600 -0.003 0.000 1.301 166 K CA 1.068 57.356 56.287 0.003 0.000 0.985 166 K CB -1.524 30.979 32.500 0.006 0.000 1.244 166 K HN 1.075 nan 8.250 nan 0.000 0.433 167 A N 0.017 122.832 122.820 -0.008 0.000 2.783 167 A HA -0.300 4.020 4.320 -0.000 0.000 0.292 167 A C 0.334 177.908 177.584 -0.016 0.000 1.495 167 A CA 2.030 54.058 52.037 -0.015 0.000 0.787 167 A CB -1.418 17.573 19.000 -0.014 0.000 1.017 167 A HN 0.549 nan 8.150 nan 0.000 0.516 168 E N -0.567 119.625 120.200 -0.014 0.000 2.849 168 E HA 0.462 4.812 4.350 -0.000 0.000 0.257 168 E C 0.249 176.838 176.600 -0.018 0.000 1.306 168 E CA -0.257 56.136 56.400 -0.012 0.000 1.058 168 E CB 0.389 30.085 29.700 -0.006 0.000 1.249 168 E HN 0.332 nan 8.360 nan 0.000 0.638 169 T N 1.266 115.812 114.554 -0.014 0.000 2.729 169 T HA 0.254 4.604 4.350 -0.000 0.000 0.296 169 T C -0.567 174.130 174.700 -0.006 0.000 0.928 169 T CA -0.299 61.792 62.100 -0.015 0.000 1.045 169 T CB 0.526 69.388 68.868 -0.011 0.000 0.902 169 T HN 0.208 nan 8.240 nan 0.000 0.500 170 S N 2.331 118.026 115.700 -0.008 0.000 2.593 170 S HA 0.587 5.057 4.470 -0.000 0.000 0.297 170 S C 0.464 175.077 174.600 0.021 0.000 1.112 170 S CA -1.053 57.150 58.200 0.005 0.000 1.043 170 S CB 1.401 64.597 63.200 -0.005 0.000 1.054 170 S HN 0.823 nan 8.310 nan 0.000 0.516 171 S N 1.269 116.994 115.700 0.042 0.000 2.603 171 S HA 0.495 4.965 4.470 -0.000 0.000 0.268 171 S C 1.301 175.949 174.600 0.080 0.000 1.317 171 S CA -0.315 57.925 58.200 0.066 0.000 1.012 171 S CB 0.734 63.988 63.200 0.090 0.000 0.926 171 S HN 0.849 nan 8.310 nan 0.000 0.539 172 A N 0.546 123.419 122.820 0.087 0.000 1.972 172 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 172 A C 2.007 179.678 177.584 0.144 0.000 1.169 172 A CA 2.026 54.110 52.037 0.078 0.000 0.635 172 A CB -1.446 17.568 19.000 0.022 0.000 0.810 172 A HN 1.117 nan 8.150 nan 0.000 0.446 173 H N 0.166 119.308 119.070 0.121 0.000 2.299 173 H HA -0.095 4.461 4.556 -0.000 0.000 0.302 173 H C 1.473 176.923 175.328 0.204 0.000 1.078 173 H CA 2.064 58.258 56.048 0.243 0.000 1.323 173 H CB -0.203 29.656 29.762 0.162 0.000 1.381 173 H HN 0.400 nan 8.280 nan 0.000 0.498 174 D N -0.094 120.314 120.400 0.013 0.000 2.117 174 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 174 D C 2.469 178.739 176.300 -0.050 0.000 0.987 174 D CA 1.848 55.810 54.000 -0.063 0.000 0.829 174 D CB -0.383 40.430 40.800 0.022 0.000 0.961 174 D HN 0.460 nan 8.370 nan 0.000 0.460 175 V N -0.952 118.949 119.914 -0.021 0.000 2.379 175 V HA -0.066 4.054 4.120 -0.000 0.000 0.245 175 V C 2.266 178.299 176.094 -0.102 0.000 1.044 175 V CA 1.521 63.789 62.300 -0.054 0.000 1.036 175 V CB -1.106 30.683 31.823 -0.058 0.000 0.664 175 V HN 0.137 nan 8.190 nan 0.000 0.453 176 A N 0.316 123.091 122.820 -0.075 0.000 1.883 176 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 176 A C 2.383 179.932 177.584 -0.058 0.000 1.186 176 A CA 2.251 54.161 52.037 -0.212 0.000 0.624 176 A CB -0.704 18.392 19.000 0.159 0.000 0.822 176 A HN 0.541 nan 8.150 nan 0.000 0.444 177 K N -0.932 119.573 120.400 0.175 0.000 2.063 177 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 177 K C 2.381 179.052 176.600 0.118 0.000 1.048 177 K CA 1.603 57.995 56.287 0.176 0.000 0.928 177 K CB -0.202 32.228 32.500 -0.118 0.000 0.713 177 K HN 0.449 nan 8.250 nan 0.000 0.442 178 R N 0.627 121.138 120.500 0.019 0.000 2.075 178 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 178 R C 2.309 178.619 176.300 0.017 0.000 1.126 178 R CA 1.036 57.144 56.100 0.014 0.000 0.963 178 R CB -0.104 30.186 30.300 -0.018 0.000 0.858 178 R HN 0.128 nan 8.270 nan 0.000 0.435 179 I N -0.160 120.375 120.570 -0.059 0.000 2.193 179 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 179 I C 1.586 177.741 176.117 0.063 0.000 1.084 179 I CA 1.021 62.272 61.300 -0.082 0.000 1.365 179 I CB -0.218 37.631 38.000 -0.253 0.000 1.064 179 I HN 0.075 nan 8.210 nan 0.000 0.410 180 F N 0.815 120.892 119.950 0.212 0.000 2.333 180 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 180 F C 2.665 178.560 175.800 0.158 0.000 1.083 180 F CA 0.876 59.025 58.000 0.249 0.000 1.395 180 F CB -1.205 38.026 39.000 0.385 0.000 1.056 180 F HN -0.005 nan 8.300 nan 0.000 0.529 181 S N -0.599 115.287 115.700 0.310 0.000 2.377 181 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 181 S C 2.008 176.673 174.600 0.109 0.000 1.030 181 S CA 0.952 59.293 58.200 0.235 0.000 0.970 181 S CB -0.068 63.252 63.200 0.200 0.000 0.830 181 S HN 0.169 nan 8.310 nan 0.000 0.473 182 K N 1.659 122.107 120.400 0.080 0.000 2.076 182 K HA 0.016 4.336 4.320 -0.000 0.000 0.204 182 K C 1.937 178.536 176.600 -0.001 0.000 1.051 182 K CA 1.150 57.459 56.287 0.036 0.000 0.949 182 K CB -0.429 32.091 32.500 0.032 0.000 0.726 182 K HN 0.307 nan 8.250 nan 0.000 0.443 183 V N -1.226 118.697 119.914 0.015 0.000 2.970 183 V HA -0.036 4.084 4.120 -0.000 0.000 0.260 183 V C 0.137 176.155 176.094 -0.126 0.000 1.100 183 V CA 0.809 63.079 62.300 -0.049 0.000 1.122 183 V CB -0.883 30.907 31.823 -0.054 0.000 0.721 183 V HN 0.491 nan 8.190 nan 0.000 0.483 184 Q N -0.777 118.873 119.800 -0.249 0.000 2.463 184 Q HA -0.207 4.133 4.340 -0.000 0.000 0.299 184 Q C -0.619 174.940 176.000 -0.735 0.000 1.353 184 Q CA 0.877 56.198 55.803 -0.803 0.000 0.828 184 Q CB -1.597 26.835 28.738 -0.509 0.000 1.157 184 Q HN 0.777 nan 8.270 nan 0.000 0.436 185 F N -0.510 119.141 119.950 -0.498 0.000 2.626 185 F HA 0.541 5.068 4.527 -0.000 0.000 0.311 185 F C -0.812 174.938 175.800 -0.085 0.000 1.088 185 F CA -0.688 57.195 58.000 -0.194 0.000 0.949 185 F CB 1.858 40.797 39.000 -0.102 0.000 1.322 185 F HN -0.136 nan 8.300 nan 0.000 0.461 186 Q N 3.731 123.318 119.800 -0.356 0.000 2.359 186 Q HA 0.424 4.764 4.340 -0.000 0.000 0.274 186 Q C -2.777 172.977 176.000 -0.410 0.000 1.074 186 Q CA -2.017 53.577 55.803 -0.348 0.000 0.810 186 Q CB 2.699 31.399 28.738 -0.064 0.000 1.342 186 Q HN 0.244 nan 8.270 nan 0.000 0.427 187 P HA 0.258 nan 4.420 nan 0.000 0.286 187 P C -0.795 176.259 177.300 -0.409 0.000 1.261 187 P CA -0.274 62.397 63.100 -0.715 0.000 0.821 187 P CB 0.975 31.803 31.700 -1.454 0.000 1.013 188 T N -1.606 112.747 114.554 -0.334 0.000 2.841 188 T HA 0.474 4.824 4.350 -0.000 0.000 0.285 188 T C -0.295 174.317 174.700 -0.145 0.000 0.991 188 T CA -0.578 61.427 62.100 -0.159 0.000 0.966 188 T CB 0.336 69.150 68.868 -0.089 0.000 0.962 188 T HN 0.179 nan 8.240 nan 0.000 0.438 189 T N 2.967 117.475 114.554 -0.076 0.000 2.806 189 T HA 0.628 4.978 4.350 -0.000 0.000 0.290 189 T C -0.070 174.594 174.700 -0.060 0.000 0.966 189 T CA -0.455 61.611 62.100 -0.057 0.000 1.060 189 T CB 1.333 70.211 68.868 0.017 0.000 0.927 189 T HN 0.865 nan 8.240 nan 0.000 0.485 190 T N 2.932 117.463 114.554 -0.037 0.000 2.952 190 T HA 0.596 4.946 4.350 -0.000 0.000 0.305 190 T C -0.897 173.813 174.700 0.015 0.000 1.064 190 T CA -0.674 61.436 62.100 0.017 0.000 1.008 190 T CB 0.536 69.457 68.868 0.088 0.000 1.078 190 T HN 0.471 nan 8.240 nan 0.000 0.459 191 I N 4.586 125.155 120.570 -0.002 0.000 2.315 191 I HA 0.466 4.636 4.170 -0.000 0.000 0.291 191 I C 0.110 176.261 176.117 0.057 0.000 1.006 191 I CA -0.422 60.847 61.300 -0.051 0.000 1.265 191 I CB 1.167 39.109 38.000 -0.096 0.000 1.387 191 I HN 0.422 nan 8.210 nan 0.000 0.475 192 Q N 4.199 124.053 119.800 0.089 0.000 2.377 192 Q HA 0.227 4.567 4.340 -0.000 0.000 0.279 192 Q C -1.099 175.011 176.000 0.182 0.000 1.049 192 Q CA -1.007 54.916 55.803 0.200 0.000 0.825 192 Q CB 2.670 31.612 28.738 0.340 0.000 1.401 192 Q HN 0.638 nan 8.270 nan 0.000 0.404 193 H N 0.819 119.937 119.070 0.081 0.000 2.928 193 H HA 0.376 4.932 4.556 -0.000 0.000 0.338 193 H C -0.270 175.123 175.328 0.107 0.000 1.047 193 H CA 0.661 56.733 56.048 0.041 0.000 1.435 193 H CB 0.748 30.526 29.762 0.025 0.000 1.428 193 H HN 0.692 nan 8.280 nan 0.000 0.590 194 A N 6.646 129.148 122.820 -0.531 0.000 2.587 194 A HA 0.033 4.353 4.320 -0.000 0.000 0.235 194 A C -1.103 176.223 177.584 -0.429 0.000 1.044 194 A CA -0.364 51.465 52.037 -0.346 0.000 0.754 194 A CB -0.243 18.590 19.000 -0.278 0.000 0.968 194 A HN 0.896 nan 8.150 nan 0.000 0.509 195 P HA -0.109 nan 4.420 nan 0.000 0.215 195 P C 0.668 177.906 177.300 -0.103 0.000 1.157 195 P CA 1.545 64.561 63.100 -0.140 0.000 0.868 195 P CB -0.485 31.136 31.700 -0.132 0.000 0.788 196 S N 0.078 115.729 115.700 -0.081 0.000 2.531 196 S HA 0.104 4.574 4.470 -0.000 0.000 0.279 196 S C 1.108 175.717 174.600 0.016 0.000 1.305 196 S CA -0.483 57.702 58.200 -0.026 0.000 1.058 196 S CB 0.883 64.078 63.200 -0.008 0.000 0.899 196 S HN 0.105 nan 8.310 nan 0.000 0.493 197 E N 1.723 121.961 120.200 0.063 0.000 2.204 197 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 197 E C 2.041 178.710 176.600 0.115 0.000 0.989 197 E CA 1.504 57.977 56.400 0.122 0.000 0.824 197 E CB -0.326 29.423 29.700 0.082 0.000 0.756 197 E HN 1.005 nan 8.360 nan 0.000 0.477 198 T N -0.490 114.111 114.554 0.078 0.000 2.777 198 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 198 T C 1.082 175.848 174.700 0.110 0.000 1.040 198 T CA 0.798 62.943 62.100 0.076 0.000 1.141 198 T CB -0.205 68.694 68.868 0.051 0.000 0.868 198 T HN -0.115 nan 8.240 nan 0.000 0.444 199 D N 3.764 124.228 120.400 0.107 0.000 2.346 199 D HA 0.180 4.820 4.640 -0.000 0.000 0.260 199 D C -1.687 174.722 176.300 0.181 0.000 1.252 199 D CA -2.359 51.720 54.000 0.131 0.000 0.895 199 D CB 1.561 42.391 40.800 0.049 0.000 1.097 199 D HN 0.176 nan 8.370 nan 0.000 0.489 200 P HA 0.091 nan 4.420 nan 0.000 0.261 200 P C 0.092 177.489 177.300 0.162 0.000 1.268 200 P CA -0.098 63.149 63.100 0.245 0.000 0.833 200 P CB 0.381 32.206 31.700 0.208 0.000 1.231 201 R N 0.764 121.254 120.500 -0.016 0.000 2.734 201 R HA 0.172 4.512 4.340 -0.000 0.000 0.266 201 R C 0.370 176.598 176.300 -0.121 0.000 1.044 201 R CA -0.005 55.961 56.100 -0.223 0.000 1.128 201 R CB -0.086 29.935 30.300 -0.464 0.000 1.010 201 R HN -0.004 nan 8.270 nan 0.000 0.461 202 N N 2.138 120.709 118.700 -0.214 0.000 2.424 202 N HA 0.311 5.051 4.740 -0.000 0.000 0.271 202 N C -1.406 173.815 175.510 -0.482 0.000 0.985 202 N CA -0.313 52.614 53.050 -0.204 0.000 0.921 202 N CB 0.728 39.131 38.487 -0.140 0.000 1.149 202 N HN 0.367 nan 8.380 nan 0.000 0.492 203 L N 1.781 122.691 121.223 -0.520 0.000 2.323 203 L HA 0.601 4.941 4.340 -0.000 0.000 0.265 203 L C -0.573 175.787 176.870 -0.850 0.000 1.012 203 L CA -1.179 53.115 54.840 -0.909 0.000 0.820 203 L CB 2.068 43.477 42.059 -1.083 0.000 1.334 203 L HN 0.326 nan 8.230 nan 0.000 0.427 204 L N 1.397 122.181 121.223 -0.732 0.000 2.296 204 L HA 0.627 4.966 4.340 -0.000 0.000 0.286 204 L C -1.562 174.938 176.870 -0.616 0.000 1.023 204 L CA -0.012 54.501 54.840 -0.546 0.000 0.812 204 L CB 0.929 42.745 42.059 -0.406 0.000 1.223 204 L HN 0.332 nan 8.230 nan 0.000 0.421 205 F N 5.210 125.085 119.950 -0.124 0.000 2.556 205 F HA 0.513 5.040 4.527 -0.000 0.000 0.314 205 F C -0.231 175.421 175.800 -0.248 0.000 1.106 205 F CA -0.972 56.887 58.000 -0.236 0.000 0.911 205 F CB 1.498 40.152 39.000 -0.576 0.000 1.190 205 F HN 0.090 nan 8.300 nan 0.000 0.448 206 I N 2.551 123.127 120.570 0.009 0.000 2.395 206 I HA 0.214 4.384 4.170 -0.000 0.000 0.289 206 I C -0.253 175.720 176.117 -0.239 0.000 1.023 206 I CA -0.360 60.879 61.300 -0.103 0.000 1.350 206 I CB 0.747 38.748 38.000 0.002 0.000 1.409 206 I HN 0.550 nan 8.210 nan 0.000 0.507 207 N N 5.586 124.083 118.700 -0.339 0.000 2.419 207 N HA 0.376 5.116 4.740 -0.000 0.000 0.277 207 N C -0.717 174.645 175.510 -0.247 0.000 1.006 207 N CA -0.241 52.723 53.050 -0.144 0.000 0.923 207 N CB 1.346 39.865 38.487 0.053 0.000 1.140 207 N HN 0.326 nan 8.380 nan 0.000 0.488 208 F N 0.641 120.790 119.950 0.332 0.000 2.835 208 F HA 0.448 4.975 4.527 -0.000 0.000 0.342 208 F C 0.555 176.395 175.800 0.067 0.000 1.202 208 F CA -0.524 57.651 58.000 0.292 0.000 1.240 208 F CB 0.507 39.739 39.000 0.386 0.000 1.005 208 F HN 0.302 nan 8.300 nan 0.000 0.507 209 A N 0.271 123.345 122.820 0.424 0.000 2.354 209 A HA 0.886 5.206 4.320 -0.000 0.000 0.321 209 A C -0.108 177.731 177.584 0.425 0.000 1.125 209 A CA -0.415 51.819 52.037 0.329 0.000 0.799 209 A CB 1.165 20.374 19.000 0.349 0.000 1.293 209 A HN 0.187 nan 8.150 nan 0.000 0.452 210 S N -0.305 115.573 115.700 0.296 0.000 2.667 210 S HA 0.498 4.968 4.470 -0.000 0.000 0.292 210 S C 0.784 175.489 174.600 0.174 0.000 1.126 210 S CA -0.376 57.981 58.200 0.262 0.000 0.881 210 S CB 1.455 64.831 63.200 0.294 0.000 1.132 210 S HN 0.945 nan 8.310 nan 0.000 0.492 211 R N 0.491 121.068 120.500 0.129 0.000 2.152 211 R HA 0.031 4.371 4.340 -0.000 0.000 0.232 211 R C -0.447 175.920 176.300 0.111 0.000 1.117 211 R CA 0.959 57.115 56.100 0.094 0.000 0.981 211 R CB -0.630 29.706 30.300 0.059 0.000 0.870 211 R HN 0.458 nan 8.270 nan 0.000 0.451 212 N N -0.021 118.757 118.700 0.130 0.000 2.354 212 N HA 0.012 4.752 4.740 -0.000 0.000 0.287 212 N C -0.562 175.050 175.510 0.170 0.000 1.016 212 N CA -0.638 52.497 53.050 0.142 0.000 0.871 212 N CB 1.167 39.721 38.487 0.112 0.000 1.299 212 N HN 0.196 nan 8.380 nan 0.000 0.482 213 W N 3.102 124.417 121.300 0.025 0.000 2.379 213 W HA 0.033 4.693 4.660 -0.000 0.000 0.307 213 W C -0.703 175.822 176.519 0.010 0.000 1.200 213 W CA 0.995 58.346 57.345 0.010 0.000 1.297 213 W CB 0.281 29.734 29.460 -0.012 0.000 1.140 213 W HN 0.359 nan 8.180 nan 0.000 0.507 214 N N 2.211 121.002 118.700 0.152 0.000 2.801 214 N HA 0.148 4.888 4.740 -0.000 0.000 0.235 214 N C -0.533 175.001 175.510 0.039 0.000 1.069 214 N CA -0.057 53.023 53.050 0.050 0.000 0.946 214 N CB 0.369 38.935 38.487 0.131 0.000 1.212 214 N HN 0.008 nan 8.380 nan 0.000 0.509 215 R N 1.365 121.863 120.500 -0.004 0.000 2.537 215 R HA 0.003 4.343 4.340 -0.000 0.000 0.281 215 R C 0.060 176.385 176.300 0.042 0.000 0.988 215 R CA 0.615 56.734 56.100 0.031 0.000 1.077 215 R CB 0.570 30.885 30.300 0.026 0.000 0.932 215 R HN 0.262 nan 8.270 nan 0.000 0.409 216 K N 2.236 122.673 120.400 0.061 0.000 2.203 216 K HA 0.312 4.632 4.320 -0.000 0.000 0.251 216 K C -0.225 176.417 176.600 0.069 0.000 0.944 216 K CA -0.829 55.494 56.287 0.061 0.000 0.829 216 K CB 1.975 34.513 32.500 0.063 0.000 1.125 216 K HN 0.328 nan 8.250 nan 0.000 0.430 217 R N 2.779 123.318 120.500 0.065 0.000 2.254 217 R HA 0.332 4.672 4.340 -0.000 0.000 0.318 217 R C -0.814 175.529 176.300 0.072 0.000 1.031 217 R CA -0.321 55.823 56.100 0.074 0.000 0.905 217 R CB 0.331 30.672 30.300 0.068 0.000 1.050 217 R HN 0.543 nan 8.270 nan 0.000 0.456 218 I N 2.000 122.617 120.570 0.079 0.000 2.498 218 I HA 0.250 4.420 4.170 -0.000 0.000 0.301 218 I C 0.296 176.451 176.117 0.064 0.000 0.984 218 I CA -0.612 60.729 61.300 0.069 0.000 1.204 218 I CB 2.130 40.170 38.000 0.068 0.000 1.362 218 I HN 0.453 nan 8.210 nan 0.000 0.471 219 T N 3.687 118.280 114.554 0.066 0.000 2.809 219 T HA 0.465 4.815 4.350 -0.000 0.000 0.296 219 T C -0.567 174.188 174.700 0.091 0.000 1.015 219 T CA -0.233 61.915 62.100 0.081 0.000 0.954 219 T CB 0.617 69.552 68.868 0.113 0.000 0.950 219 T HN 0.789 nan 8.240 nan 0.000 0.450 220 T N 3.511 118.106 114.554 0.067 0.000 2.864 220 T HA 0.663 5.013 4.350 -0.000 0.000 0.289 220 T C -1.204 173.545 174.700 0.082 0.000 1.082 220 T CA -0.860 61.269 62.100 0.049 0.000 1.009 220 T CB 1.556 70.414 68.868 -0.016 0.000 1.234 220 T HN 0.621 nan 8.240 nan 0.000 0.526 221 R N 1.559 122.083 120.500 0.039 0.000 2.599 221 R HA 0.722 5.062 4.340 -0.000 0.000 0.295 221 R C -1.811 174.447 176.300 -0.069 0.000 0.963 221 R CA -0.575 55.559 56.100 0.057 0.000 0.883 221 R CB 1.555 31.890 30.300 0.058 0.000 1.171 221 R HN 0.449 nan 8.270 nan 0.000 0.450 222 V N 4.366 124.223 119.914 -0.095 0.000 2.378 222 V HA 0.186 4.306 4.120 -0.000 0.000 0.288 222 V C -0.057 176.062 176.094 0.042 0.000 1.016 222 V CA -0.699 61.468 62.300 -0.221 0.000 0.840 222 V CB 1.427 32.842 31.823 -0.681 0.000 0.994 222 V HN 0.779 nan 8.190 nan 0.000 0.431 223 D N 2.546 122.965 120.400 0.031 0.000 2.312 223 D HA 0.164 4.804 4.640 -0.000 0.000 0.248 223 D C 0.986 177.386 176.300 0.166 0.000 1.086 223 D CA -0.475 53.583 54.000 0.097 0.000 0.948 223 D CB 2.060 42.886 40.800 0.043 0.000 1.162 223 D HN 0.445 nan 8.370 nan 0.000 0.446 224 I N 2.528 123.203 120.570 0.176 0.000 2.454 224 I HA -0.226 3.943 4.170 -0.000 0.000 0.254 224 I C 2.280 178.467 176.117 0.115 0.000 1.156 224 I CA 1.461 62.876 61.300 0.191 0.000 1.433 224 I CB -0.207 37.862 38.000 0.115 0.000 1.082 224 I HN 0.458 nan 8.210 nan 0.000 0.432 225 K N -0.187 120.259 120.400 0.077 0.000 2.362 225 K HA -0.152 4.168 4.320 -0.000 0.000 0.200 225 K C 1.631 178.266 176.600 0.057 0.000 1.046 225 K CA 1.325 57.644 56.287 0.054 0.000 0.952 225 K CB -0.445 32.077 32.500 0.037 0.000 0.753 225 K HN 0.430 nan 8.250 nan 0.000 0.466 226 Q N 0.887 120.728 119.800 0.070 0.000 2.415 226 Q HA 0.110 4.450 4.340 -0.000 0.000 0.206 226 Q C -0.605 175.449 176.000 0.091 0.000 0.946 226 Q CA 0.109 55.961 55.803 0.082 0.000 0.951 226 Q CB 0.256 29.049 28.738 0.091 0.000 1.026 226 Q HN 0.309 nan 8.270 nan 0.000 0.510 227 S N -0.000 115.746 115.700 0.077 0.000 3.697 227 S HA -0.110 4.360 4.470 -0.000 0.000 0.388 227 S C -0.047 174.593 174.600 0.068 0.000 0.941 227 S CA 0.033 58.273 58.200 0.067 0.000 1.247 227 S CB -1.551 61.676 63.200 0.046 0.000 0.904 227 S HN 0.267 nan 8.310 nan 0.000 0.518 228 V N 1.686 121.635 119.914 0.058 0.000 2.521 228 V HA 0.243 4.363 4.120 -0.000 0.000 0.286 228 V C 0.996 177.101 176.094 0.018 0.000 1.034 228 V CA 0.026 62.318 62.300 -0.014 0.000 1.045 228 V CB 1.158 32.794 31.823 -0.311 0.000 0.974 228 V HN 0.560 nan 8.190 nan 0.000 0.480 229 T N 7.113 121.681 114.554 0.022 0.000 2.853 229 T HA 0.396 4.746 4.350 -0.000 0.000 0.317 229 T C -0.184 174.530 174.700 0.023 0.000 1.059 229 T CA -0.149 61.976 62.100 0.043 0.000 0.954 229 T CB 0.366 69.272 68.868 0.065 0.000 0.994 229 T HN 0.670 nan 8.240 nan 0.000 0.479 230 M N 5.754 125.370 119.600 0.027 0.000 2.108 230 M HA 0.331 4.811 4.480 -0.000 0.000 0.354 230 M C -0.853 175.464 176.300 0.029 0.000 1.229 230 M CA -0.253 55.054 55.300 0.012 0.000 1.081 230 M CB 0.302 32.941 32.600 0.065 0.000 1.606 230 M HN 0.629 nan 8.290 nan 0.000 0.467 231 D N 3.076 123.485 120.400 0.014 0.000 2.610 231 D HA 0.476 5.116 4.640 -0.000 0.000 0.271 231 D C -1.471 174.833 176.300 0.006 0.000 1.174 231 D CA -0.464 53.547 54.000 0.018 0.000 0.949 231 D CB 1.720 42.533 40.800 0.023 0.000 1.430 231 D HN 0.526 nan 8.370 nan 0.000 0.467 232 T N -2.708 111.850 114.554 0.007 0.000 2.807 232 T HA 0.604 4.954 4.350 -0.000 0.000 0.279 232 T C -0.391 174.306 174.700 -0.004 0.000 0.993 232 T CA -0.786 61.318 62.100 0.006 0.000 0.970 232 T CB 2.333 71.211 68.868 0.016 0.000 0.950 232 T HN 0.538 nan 8.240 nan 0.000 0.441 233 E N 1.723 121.921 120.200 -0.003 0.000 2.244 233 E HA 0.579 4.929 4.350 -0.000 0.000 0.266 233 E C -0.891 175.710 176.600 0.003 0.000 0.914 233 E CA -0.956 55.440 56.400 -0.006 0.000 0.794 233 E CB 1.707 31.411 29.700 0.007 0.000 1.210 233 E HN 0.851 nan 8.360 nan 0.000 0.414 234 T N 1.464 116.016 114.554 -0.003 0.000 2.791 234 T HA 0.390 4.740 4.350 -0.000 0.000 0.288 234 T C 1.110 175.816 174.700 0.010 0.000 0.999 234 T CA -0.648 61.455 62.100 0.004 0.000 0.952 234 T CB 0.612 69.478 68.868 -0.003 0.000 0.938 234 T HN 0.459 nan 8.240 nan 0.000 0.444 235 I N 2.124 122.709 120.570 0.025 0.000 2.162 235 I HA 0.011 4.181 4.170 -0.000 0.000 0.238 235 I C 0.700 176.830 176.117 0.022 0.000 1.076 235 I CA 0.563 61.884 61.300 0.036 0.000 1.353 235 I CB -0.030 38.002 38.000 0.054 0.000 1.063 235 I HN 0.425 nan 8.210 nan 0.000 0.408 236 V N 1.320 121.246 119.914 0.019 0.000 2.617 236 V HA 0.190 4.310 4.120 -0.000 0.000 0.298 236 V C -0.710 175.390 176.094 0.010 0.000 1.048 236 V CA -0.792 61.517 62.300 0.014 0.000 0.964 236 V CB 1.413 33.245 31.823 0.016 0.000 1.004 236 V HN 0.125 nan 8.190 nan 0.000 0.466 237 D N 4.545 124.950 120.400 0.009 0.000 2.313 237 D HA 0.465 5.105 4.640 -0.000 0.000 0.239 237 D C -0.091 176.218 176.300 0.014 0.000 1.142 237 D CA -0.115 53.891 54.000 0.010 0.000 0.847 237 D CB 0.973 41.779 40.800 0.010 0.000 1.082 237 D HN 0.456 nan 8.370 nan 0.000 0.480 238 R N 1.159 121.668 120.500 0.015 0.000 2.698 238 R HA 0.361 4.701 4.340 -0.000 0.000 0.275 238 R C -0.483 175.832 176.300 0.025 0.000 1.001 238 R CA -0.864 55.248 56.100 0.020 0.000 0.896 238 R CB 1.563 31.873 30.300 0.017 0.000 1.218 238 R HN 0.181 nan 8.270 nan 0.000 0.462 239 S N 0.935 116.661 115.700 0.044 0.000 2.560 239 S HA 0.099 4.569 4.470 -0.000 0.000 0.284 239 S C 1.038 175.661 174.600 0.038 0.000 1.327 239 S CA 0.013 58.258 58.200 0.075 0.000 1.055 239 S CB 1.156 64.430 63.200 0.122 0.000 0.868 239 S HN 0.741 nan 8.310 nan 0.000 0.506 240 A N 2.427 125.232 122.820 -0.025 0.000 2.308 240 A HA 0.263 4.583 4.320 -0.000 0.000 0.217 240 A C -0.308 177.032 177.584 -0.406 0.000 1.216 240 A CA 0.009 51.898 52.037 -0.245 0.000 0.864 240 A CB -0.083 18.700 19.000 -0.362 0.000 0.902 240 A HN 0.769 nan 8.150 nan 0.000 0.499 241 Y N 1.212 121.524 120.300 0.020 0.000 2.593 241 Y HA 0.211 4.761 4.550 -0.000 0.000 0.331 241 Y C 1.082 177.013 175.900 0.050 0.000 0.986 241 Y CA -1.021 57.099 58.100 0.033 0.000 1.262 241 Y CB 0.420 38.895 38.460 0.025 0.000 1.098 241 Y HN 0.395 nan 8.280 nan 0.000 0.506 242 N N 1.513 120.296 118.700 0.138 0.000 2.573 242 N HA -0.137 4.603 4.740 -0.000 0.000 0.187 242 N C -0.557 175.052 175.510 0.166 0.000 1.107 242 N CA 0.543 53.665 53.050 0.121 0.000 0.918 242 N CB 0.003 38.539 38.487 0.081 0.000 0.966 242 N HN 0.447 nan 8.380 nan 0.000 0.448 243 F N 0.572 120.550 119.950 0.048 0.000 2.482 243 F HA 0.669 5.196 4.527 -0.000 0.000 0.331 243 F C -0.822 174.997 175.800 0.032 0.000 1.115 243 F CA -1.185 56.826 58.000 0.019 0.000 0.955 243 F CB 1.773 40.751 39.000 -0.038 0.000 1.136 243 F HN 0.074 nan 8.300 nan 0.000 0.452 244 A N 5.224 127.898 122.820 -0.244 0.000 2.319 244 A HA 0.651 4.971 4.320 -0.000 0.000 0.310 244 A C -1.530 176.017 177.584 -0.062 0.000 1.152 244 A CA -0.621 51.379 52.037 -0.061 0.000 0.783 244 A CB 0.999 19.994 19.000 -0.008 0.000 1.184 244 A HN 0.519 nan 8.150 nan 0.000 0.474 245 V N 4.332 124.258 119.914 0.021 0.000 2.299 245 V HA 0.171 4.291 4.120 -0.000 0.000 0.255 245 V C -0.009 176.060 176.094 -0.042 0.000 1.100 245 V CA -0.227 62.069 62.300 -0.007 0.000 0.938 245 V CB 0.535 32.383 31.823 0.041 0.000 1.139 245 V HN 0.591 nan 8.190 nan 0.000 0.490 246 V N 5.780 125.694 119.914 0.001 0.000 2.432 246 V HA 0.435 4.555 4.120 -0.000 0.000 0.275 246 V C -0.215 175.902 176.094 0.039 0.000 1.043 246 V CA -0.289 62.076 62.300 0.108 0.000 0.925 246 V CB 1.105 33.130 31.823 0.336 0.000 0.985 246 V HN 0.570 nan 8.190 nan 0.000 0.466 247 F N 3.501 123.501 119.950 0.084 0.000 2.443 247 F HA 0.647 5.174 4.527 -0.000 0.000 0.335 247 F C 0.060 176.105 175.800 0.407 0.000 1.104 247 F CA -0.553 57.580 58.000 0.221 0.000 1.013 247 F CB 2.063 41.189 39.000 0.211 0.000 1.136 247 F HN 0.180 nan 8.300 nan 0.000 0.470 248 V N 3.783 124.039 119.914 0.570 0.000 2.487 248 V HA 0.298 4.418 4.120 -0.000 0.000 0.298 248 V C -0.083 176.246 176.094 0.392 0.000 1.028 248 V CA -1.402 61.168 62.300 0.451 0.000 0.860 248 V CB 1.653 33.633 31.823 0.262 0.000 0.991 248 V HN 0.608 nan 8.190 nan 0.000 0.427 249 K N 3.630 124.136 120.400 0.176 0.000 2.355 249 K HA 0.105 4.425 4.320 -0.000 0.000 0.270 249 K C 0.225 176.807 176.600 -0.030 0.000 1.003 249 K CA -0.111 56.069 56.287 -0.179 0.000 0.957 249 K CB 0.425 32.682 32.500 -0.406 0.000 0.939 249 K HN 0.807 nan 8.250 nan 0.000 0.482 250 N N 3.249 121.925 118.700 -0.040 0.000 2.455 250 N HA 0.029 4.769 4.740 -0.000 0.000 0.280 250 N C 0.360 175.854 175.510 -0.026 0.000 1.055 250 N CA -0.249 52.801 53.050 -0.000 0.000 0.961 250 N CB 1.035 39.536 38.487 0.023 0.000 1.121 250 N HN 0.482 nan 8.380 nan 0.000 0.476 251 K N 2.772 123.167 120.400 -0.008 0.000 2.026 251 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 251 K C 1.611 178.203 176.600 -0.013 0.000 1.048 251 K CA 1.178 57.457 56.287 -0.012 0.000 0.929 251 K CB -0.466 32.034 32.500 0.000 0.000 0.713 251 K HN 0.684 nan 8.250 nan 0.000 0.439 252 A N 1.084 123.901 122.820 -0.005 0.000 1.930 252 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 252 A C 2.214 179.793 177.584 -0.008 0.000 1.175 252 A CA 2.391 54.426 52.037 -0.003 0.000 0.627 252 A CB -0.734 18.269 19.000 0.004 0.000 0.815 252 A HN 0.504 nan 8.150 nan 0.000 0.443 253 T N -4.562 109.986 114.554 -0.010 0.000 3.057 253 T HA 0.147 4.497 4.350 -0.000 0.000 0.254 253 T C 0.639 175.318 174.700 -0.034 0.000 1.094 253 T CA 1.020 63.112 62.100 -0.014 0.000 1.088 253 T CB -0.144 68.723 68.868 -0.001 0.000 0.934 253 T HN 0.443 nan 8.240 nan 0.000 0.497 254 D N 0.792 121.161 120.400 -0.052 0.000 2.911 254 D HA -0.151 4.489 4.640 -0.000 0.000 0.227 254 D C -0.543 175.678 176.300 -0.132 0.000 1.164 254 D CA 1.151 55.100 54.000 -0.083 0.000 0.782 254 D CB -1.238 39.527 40.800 -0.059 0.000 1.094 254 D HN 0.648 nan 8.370 nan 0.000 0.425 255 D N -2.356 117.962 120.400 -0.136 0.000 2.592 255 D HA 0.316 4.956 4.640 -0.000 0.000 0.263 255 D C -0.366 175.841 176.300 -0.154 0.000 1.132 255 D CA -0.615 53.297 54.000 -0.146 0.000 0.996 255 D CB 0.529 41.311 40.800 -0.030 0.000 1.442 255 D HN -0.005 nan 8.370 nan 0.000 0.486 256 Y N 0.262 120.586 120.300 0.041 0.000 2.596 256 Y HA 0.086 4.636 4.550 -0.000 0.000 0.316 256 Y C 2.074 178.077 175.900 0.171 0.000 1.156 256 Y CA 0.286 58.461 58.100 0.126 0.000 1.300 256 Y CB -0.434 38.073 38.460 0.077 0.000 1.130 256 Y HN 0.374 nan 8.280 nan 0.000 0.518 257 T N -3.467 111.207 114.554 0.200 0.000 2.737 257 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 257 T C 0.581 175.391 174.700 0.183 0.000 1.040 257 T CA 1.058 63.255 62.100 0.161 0.000 1.142 257 T CB -0.236 68.686 68.868 0.091 0.000 0.861 257 T HN 0.162 nan 8.240 nan 0.000 0.456 258 D N 3.562 124.076 120.400 0.190 0.000 2.414 258 D HA 0.246 4.886 4.640 -0.000 0.000 0.242 258 D C -2.272 174.141 176.300 0.188 0.000 1.129 258 D CA -1.176 52.920 54.000 0.162 0.000 0.885 258 D CB 0.833 41.714 40.800 0.135 0.000 1.198 258 D HN 0.255 nan 8.370 nan 0.000 0.437 259 P HA 0.167 nan 4.420 nan 0.000 0.272 259 P C -2.334 174.865 177.300 -0.169 0.000 1.230 259 P CA -0.948 62.160 63.100 0.012 0.000 0.788 259 P CB -0.127 31.575 31.700 0.003 0.000 0.949 260 P HA 0.249 nan 4.420 nan 0.000 0.276 260 P C -0.884 176.221 177.300 -0.325 0.000 1.244 260 P CA -0.225 62.465 63.100 -0.684 0.000 0.801 260 P CB 0.997 31.930 31.700 -1.279 0.000 1.006 261 K N 1.689 121.937 120.400 -0.253 0.000 2.307 261 K HA 0.420 4.740 4.320 -0.000 0.000 0.263 261 K C -0.452 175.879 176.600 -0.450 0.000 0.973 261 K CA -0.810 55.299 56.287 -0.296 0.000 0.846 261 K CB 0.972 33.336 32.500 -0.227 0.000 1.100 261 K HN 0.357 nan 8.250 nan 0.000 0.438 262 M N 3.278 122.617 119.600 -0.435 0.000 2.146 262 M HA 0.255 4.735 4.480 -0.000 0.000 0.357 262 M C -1.068 174.826 176.300 -0.676 0.000 1.261 262 M CA -0.086 54.978 55.300 -0.393 0.000 1.106 262 M CB 0.322 32.890 32.600 -0.053 0.000 1.612 262 M HN 0.306 nan 8.290 nan 0.000 0.470 263 Y N 3.636 123.688 120.300 -0.414 0.000 2.341 263 Y HA 0.652 5.202 4.550 -0.000 0.000 0.338 263 Y C -0.366 175.170 175.900 -0.607 0.000 0.965 263 Y CA -0.759 57.133 58.100 -0.347 0.000 1.108 263 Y CB 1.271 39.616 38.460 -0.191 0.000 1.180 263 Y HN 0.607 nan 8.280 nan 0.000 0.458 264 I N 2.700 123.132 120.570 -0.231 0.000 2.441 264 I HA 0.779 4.949 4.170 -0.000 0.000 0.295 264 I C -0.661 175.446 176.117 -0.016 0.000 0.994 264 I CA -0.761 60.440 61.300 -0.166 0.000 1.144 264 I CB 1.080 39.148 38.000 0.113 0.000 1.314 264 I HN 0.761 nan 8.210 nan 0.000 0.445 265 A N 7.849 130.672 122.820 0.005 0.000 2.252 265 A HA 0.464 4.784 4.320 -0.000 0.000 0.309 265 A C -0.216 177.389 177.584 0.034 0.000 1.285 265 A CA -0.624 51.427 52.037 0.024 0.000 0.900 265 A CB 0.303 19.317 19.000 0.023 0.000 1.157 265 A HN 0.758 nan 8.150 nan 0.000 0.536 266 K N 1.525 121.946 120.400 0.034 0.000 2.149 266 K HA 0.058 4.378 4.320 -0.000 0.000 0.245 266 K C 0.711 177.332 176.600 0.035 0.000 1.024 266 K CA -0.046 56.263 56.287 0.037 0.000 0.899 266 K CB 0.484 33.016 32.500 0.055 0.000 1.038 266 K HN 0.810 nan 8.250 nan 0.000 0.496 267 N N 0.931 119.653 118.700 0.036 0.000 2.205 267 N HA -0.208 4.532 4.740 -0.000 0.000 0.186 267 N C 1.215 176.743 175.510 0.030 0.000 1.015 267 N CA 1.438 54.507 53.050 0.032 0.000 0.862 267 N CB -0.118 38.389 38.487 0.033 0.000 0.986 267 N HN 0.508 nan 8.380 nan 0.000 0.429 268 N N -0.388 118.331 118.700 0.032 0.000 2.331 268 N HA 0.007 4.747 4.740 -0.000 0.000 0.180 268 N C 1.239 176.764 175.510 0.025 0.000 1.019 268 N CA 1.481 54.548 53.050 0.028 0.000 0.881 268 N CB -0.243 38.262 38.487 0.029 0.000 0.972 268 N HN 0.240 nan 8.380 nan 0.000 0.435 269 G N -1.317 107.498 108.800 0.026 0.000 2.260 269 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.179 269 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.179 269 G C -0.992 173.921 174.900 0.021 0.000 1.002 269 G CA -0.088 45.025 45.100 0.022 0.000 0.677 269 G HN 0.343 nan 8.290 nan 0.000 0.486 270 D N 1.257 121.673 120.400 0.027 0.000 2.417 270 D HA 0.382 5.022 4.640 -0.000 0.000 0.250 270 D C 0.454 176.773 176.300 0.033 0.000 1.166 270 D CA 0.300 54.317 54.000 0.029 0.000 0.881 270 D CB 2.021 42.843 40.800 0.036 0.000 1.164 270 D HN 0.122 nan 8.370 nan 0.000 0.467 271 V N 4.541 124.469 119.914 0.025 0.000 2.364 271 V HA 0.320 4.440 4.120 -0.000 0.000 0.272 271 V C 0.579 176.710 176.094 0.061 0.000 1.036 271 V CA -0.555 61.763 62.300 0.029 0.000 0.880 271 V CB 0.432 32.252 31.823 -0.005 0.000 0.991 271 V HN 0.339 nan 8.190 nan 0.000 0.460 272 I N 0.703 121.335 120.570 0.103 0.000 2.957 272 I HA 0.679 4.849 4.170 -0.000 0.000 0.310 272 I C -0.248 175.995 176.117 0.211 0.000 1.063 272 I CA -0.847 60.539 61.300 0.145 0.000 1.033 272 I CB 1.764 39.835 38.000 0.118 0.000 1.230 272 I HN 0.361 nan 8.210 nan 0.000 0.447 273 D N 1.523 122.042 120.400 0.199 0.000 2.382 273 D HA -0.001 4.639 4.640 -0.000 0.000 0.245 273 D C 0.312 176.624 176.300 0.021 0.000 1.120 273 D CA 0.271 54.273 54.000 0.003 0.000 0.890 273 D CB 0.893 41.674 40.800 -0.032 0.000 1.201 273 D HN 0.715 nan 8.370 nan 0.000 0.433 274 Y N 2.616 122.823 120.300 -0.155 0.000 2.224 274 Y HA -0.255 4.295 4.550 -0.000 0.000 0.289 274 Y C 2.487 178.420 175.900 0.056 0.000 1.146 274 Y CA 2.174 60.265 58.100 -0.015 0.000 1.182 274 Y CB -0.092 38.406 38.460 0.064 0.000 0.983 274 Y HN 0.476 nan 8.280 nan 0.000 0.524 275 S N -1.561 114.169 115.700 0.051 0.000 2.382 275 S HA -0.210 4.260 4.470 -0.000 0.000 0.228 275 S C 1.973 176.580 174.600 0.012 0.000 1.027 275 S CA 1.522 59.733 58.200 0.018 0.000 0.991 275 S CB -1.469 61.741 63.200 0.017 0.000 0.823 275 S HN 0.616 nan 8.310 nan 0.000 0.469 276 T N -2.195 112.381 114.554 0.036 0.000 3.035 276 T HA 0.005 4.355 4.350 -0.000 0.000 0.268 276 T C 0.578 175.352 174.700 0.122 0.000 1.109 276 T CA 0.060 62.209 62.100 0.081 0.000 1.119 276 T CB -0.918 68.004 68.868 0.091 0.000 0.900 276 T HN 0.441 nan 8.240 nan 0.000 0.503 277 Y N 4.262 124.496 120.300 -0.109 0.000 2.620 277 Y HA 0.117 4.667 4.550 -0.000 0.000 0.330 277 Y C 1.311 177.122 175.900 -0.149 0.000 1.186 277 Y CA -0.587 57.380 58.100 -0.222 0.000 1.467 277 Y CB 0.307 38.562 38.460 -0.341 0.000 1.262 277 Y HN 0.405 nan 8.280 nan 0.000 0.550 278 H N 3.158 121.802 119.070 -0.709 0.000 2.885 278 H HA 0.366 4.922 4.556 -0.000 0.000 0.254 278 H C 0.512 175.458 175.328 -0.636 0.000 1.185 278 H CA 0.126 55.868 56.048 -0.510 0.000 1.029 278 H CB -0.380 29.220 29.762 -0.269 0.000 1.743 278 H HN 0.740 nan 8.280 nan 0.000 0.632 279 G N 1.132 109.074 108.800 -1.429 0.000 2.510 279 G HA2 0.124 4.084 3.960 -0.000 0.000 0.280 279 G HA3 0.124 4.084 3.960 -0.000 0.000 0.280 279 G C 0.480 175.263 174.900 -0.194 0.000 1.386 279 G CA 0.055 44.709 45.100 -0.745 0.000 1.047 279 G HN 0.301 nan 8.290 nan 0.000 0.527 280 D N -2.476 117.936 120.400 0.020 0.000 2.369 280 D HA 0.204 4.844 4.640 -0.000 0.000 0.211 280 D C 1.492 177.881 176.300 0.149 0.000 1.077 280 D CA 0.784 54.835 54.000 0.086 0.000 0.842 280 D CB 0.273 41.098 40.800 0.042 0.000 0.947 280 D HN 1.103 nan 8.370 nan 0.000 0.509 281 G N 0.827 109.780 108.800 0.254 0.000 2.234 281 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.235 281 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.235 281 G C 1.304 176.267 174.900 0.105 0.000 0.997 281 G CA 0.882 46.078 45.100 0.160 0.000 0.623 281 G HN 0.513 nan 8.290 nan 0.000 0.514 282 T N -0.276 114.339 114.554 0.101 0.000 2.833 282 T HA -0.046 4.304 4.350 -0.000 0.000 0.269 282 T C 1.725 176.466 174.700 0.069 0.000 1.054 282 T CA 1.992 64.134 62.100 0.069 0.000 1.135 282 T CB -0.337 68.564 68.868 0.054 0.000 0.869 282 T HN 0.638 nan 8.240 nan 0.000 0.466 283 D N 0.440 120.899 120.400 0.099 0.000 2.339 283 D HA 0.116 4.756 4.640 -0.000 0.000 0.217 283 D C 0.656 176.998 176.300 0.070 0.000 1.050 283 D CA -0.128 53.926 54.000 0.089 0.000 0.856 283 D CB 0.027 40.893 40.800 0.109 0.000 0.922 283 D HN 0.395 nan 8.370 nan 0.000 0.518 284 L N 0.596 121.844 121.223 0.043 0.000 2.352 284 L HA 0.411 4.751 4.340 -0.000 0.000 0.269 284 L C -2.283 174.595 176.870 0.014 0.000 1.034 284 L CA -2.227 52.606 54.840 -0.010 0.000 0.806 284 L CB 1.508 43.498 42.059 -0.115 0.000 1.244 284 L HN -0.316 nan 8.230 nan 0.000 0.447 285 P HA 0.029 nan 4.420 nan 0.000 0.269 285 P C -0.564 176.746 177.300 0.016 0.000 1.215 285 P CA -0.230 62.884 63.100 0.024 0.000 0.780 285 P CB 0.407 32.127 31.700 0.033 0.000 0.898 286 D N -0.135 120.273 120.400 0.014 0.000 2.312 286 D HA -0.035 4.605 4.640 -0.000 0.000 0.211 286 D C 0.412 176.712 176.300 0.000 0.000 0.964 286 D CA 0.604 54.610 54.000 0.009 0.000 0.877 286 D CB -0.374 40.432 40.800 0.011 0.000 0.924 286 D HN 0.188 nan 8.370 nan 0.000 0.515 287 V N -3.021 116.893 119.914 -0.001 0.000 2.789 287 V HA 0.509 4.629 4.120 -0.000 0.000 0.311 287 V C -0.756 175.331 176.094 -0.012 0.000 1.073 287 V CA -1.356 60.936 62.300 -0.012 0.000 0.921 287 V CB 2.235 34.051 31.823 -0.012 0.000 1.009 287 V HN 0.006 nan 8.190 nan 0.000 0.426 288 R N 2.747 123.224 120.500 -0.038 0.000 2.239 288 R HA 0.556 4.896 4.340 -0.000 0.000 0.332 288 R C -0.299 175.984 176.300 -0.028 0.000 0.988 288 R CA 0.032 56.102 56.100 -0.049 0.000 0.859 288 R CB 1.244 31.436 30.300 -0.180 0.000 1.148 288 R HN 1.045 nan 8.270 nan 0.000 0.482 289 T N 1.477 116.051 114.554 0.035 0.000 2.753 289 T HA 0.619 4.969 4.350 -0.000 0.000 0.297 289 T C 0.085 174.890 174.700 0.174 0.000 0.981 289 T CA -0.737 61.403 62.100 0.066 0.000 0.956 289 T CB 1.600 70.467 68.868 -0.002 0.000 0.936 289 T HN 0.524 nan 8.240 nan 0.000 0.463 290 A N 3.692 126.615 122.820 0.173 0.000 2.281 290 A HA 0.902 5.222 4.320 -0.000 0.000 0.329 290 A C -0.060 177.640 177.584 0.194 0.000 1.122 290 A CA -1.106 51.060 52.037 0.215 0.000 0.850 290 A CB 1.072 20.125 19.000 0.088 0.000 1.207 290 A HN 1.056 nan 8.150 nan 0.000 0.495 291 K N -0.260 120.204 120.400 0.107 0.000 2.542 291 K HA 0.591 4.911 4.320 -0.000 0.000 0.259 291 K C -1.549 174.996 176.600 -0.092 0.000 0.932 291 K CA -0.549 55.685 56.287 -0.090 0.000 0.820 291 K CB 1.570 33.936 32.500 -0.224 0.000 1.345 291 K HN 0.367 nan 8.250 nan 0.000 0.432 292 T N 3.279 117.723 114.554 -0.183 0.000 2.749 292 T HA 0.399 4.749 4.350 -0.000 0.000 0.287 292 T C -0.349 174.055 174.700 -0.493 0.000 0.970 292 T CA -0.646 61.297 62.100 -0.262 0.000 0.980 292 T CB 0.329 69.071 68.868 -0.209 0.000 0.924 292 T HN 0.364 nan 8.240 nan 0.000 0.456 293 L N 3.580 124.506 121.223 -0.496 0.000 2.329 293 L HA 0.629 4.969 4.340 -0.000 0.000 0.279 293 L C -0.959 175.472 176.870 -0.732 0.000 1.014 293 L CA -0.953 53.545 54.840 -0.569 0.000 0.814 293 L CB 1.229 43.066 42.059 -0.370 0.000 1.257 293 L HN 0.537 nan 8.230 nan 0.000 0.424 294 F N 1.867 121.642 119.950 -0.291 0.000 2.458 294 F HA 0.542 5.069 4.527 -0.000 0.000 0.336 294 F C -0.418 175.262 175.800 -0.199 0.000 1.114 294 F CA -0.653 57.221 58.000 -0.208 0.000 0.987 294 F CB 1.168 39.981 39.000 -0.313 0.000 1.130 294 F HN 0.153 nan 8.300 nan 0.000 0.458 295 Y N 0.889 121.450 120.300 0.435 0.000 2.499 295 Y HA 0.433 4.983 4.550 -0.000 0.000 0.347 295 Y C -0.514 175.574 175.900 0.313 0.000 0.987 295 Y CA -1.330 56.951 58.100 0.303 0.000 1.044 295 Y CB 1.637 40.215 38.460 0.198 0.000 1.245 295 Y HN 0.426 nan 8.280 nan 0.000 0.461 296 D N 2.133 122.764 120.400 0.385 0.000 2.217 296 D HA 0.330 4.970 4.640 -0.000 0.000 0.243 296 D C -0.294 176.095 176.300 0.148 0.000 1.054 296 D CA -0.624 53.496 54.000 0.200 0.000 0.838 296 D CB 1.189 42.074 40.800 0.141 0.000 1.162 296 D HN 0.361 nan 8.370 nan 0.000 0.472 297 R N 1.604 122.158 120.500 0.089 0.000 2.623 297 R HA 0.096 4.436 4.340 -0.000 0.000 0.271 297 R C 0.297 176.631 176.300 0.055 0.000 1.043 297 R CA -0.306 55.832 56.100 0.063 0.000 1.083 297 R CB 0.268 30.593 30.300 0.042 0.000 0.974 297 R HN 0.491 nan 8.270 nan 0.000 0.436 298 D N 1.003 121.438 120.400 0.059 0.000 2.369 298 D HA -0.051 4.589 4.640 -0.000 0.000 0.241 298 D C 0.181 176.519 176.300 0.064 0.000 1.271 298 D CA -0.357 53.688 54.000 0.075 0.000 0.942 298 D CB 0.508 41.376 40.800 0.113 0.000 1.129 298 D HN 0.322 nan 8.370 nan 0.000 0.476 299 D N -1.359 119.064 120.400 0.037 0.000 2.178 299 D HA -0.171 4.469 4.640 -0.000 0.000 0.201 299 D C 1.738 177.983 176.300 -0.091 0.000 0.980 299 D CA 1.198 55.163 54.000 -0.057 0.000 0.842 299 D CB -0.336 40.385 40.800 -0.132 0.000 0.948 299 D HN 0.493 nan 8.370 nan 0.000 0.472 300 H N -0.550 118.518 119.070 -0.003 0.000 2.428 300 H HA 0.081 4.637 4.556 -0.000 0.000 0.296 300 H C 1.776 177.103 175.328 -0.002 0.000 1.062 300 H CA 1.291 57.338 56.048 -0.003 0.000 1.350 300 H CB 0.506 30.264 29.762 -0.006 0.000 1.403 300 H HN 0.334 nan 8.280 nan 0.000 0.533 301 G N 0.634 109.509 108.800 0.124 0.000 2.218 301 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 301 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 301 G C 0.036 174.971 174.900 0.059 0.000 0.994 301 G CA -0.069 45.072 45.100 0.069 0.000 0.637 301 G HN 0.287 nan 8.290 nan 0.000 0.505 302 N N 2.888 121.626 118.700 0.063 0.000 2.454 302 N HA 0.432 5.172 4.740 -0.000 0.000 0.254 302 N C -1.900 173.615 175.510 0.009 0.000 1.228 302 N CA -0.701 52.362 53.050 0.022 0.000 0.900 302 N CB 0.702 39.180 38.487 -0.014 0.000 1.089 302 N HN 0.279 nan 8.380 nan 0.000 0.449 303 P HA 0.123 nan 4.420 nan 0.000 0.270 303 P C -2.451 174.807 177.300 -0.070 0.000 1.223 303 P CA -0.828 62.268 63.100 -0.006 0.000 0.785 303 P CB -0.448 31.263 31.700 0.018 0.000 0.923 304 P HA 0.095 nan 4.420 nan 0.000 0.268 304 P C 0.176 177.329 177.300 -0.245 0.000 1.205 304 P CA 0.156 63.095 63.100 -0.269 0.000 0.771 304 P CB 0.479 31.816 31.700 -0.605 0.000 0.858 305 E N 1.833 121.909 120.200 -0.206 0.000 2.459 305 E HA -0.072 4.278 4.350 -0.000 0.000 0.264 305 E C 1.011 177.482 176.600 -0.214 0.000 1.055 305 E CA -0.485 55.814 56.400 -0.169 0.000 0.957 305 E CB 0.424 30.046 29.700 -0.130 0.000 0.952 305 E HN 0.377 nan 8.360 nan 0.000 0.448 306 L N 3.719 124.829 121.223 -0.187 0.000 2.017 306 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 306 L C 2.164 178.925 176.870 -0.182 0.000 1.073 306 L CA 2.643 57.345 54.840 -0.230 0.000 0.745 306 L CB -1.252 40.714 42.059 -0.155 0.000 0.894 306 L HN 0.744 nan 8.230 nan 0.000 0.432 307 S N -0.712 114.916 115.700 -0.120 0.000 2.383 307 S HA -0.208 4.262 4.470 -0.000 0.000 0.229 307 S C 1.984 176.536 174.600 -0.081 0.000 1.030 307 S CA 1.814 59.964 58.200 -0.084 0.000 1.002 307 S CB -1.289 61.875 63.200 -0.061 0.000 0.829 307 S HN 0.700 nan 8.310 nan 0.000 0.467 308 T N 0.463 114.954 114.554 -0.104 0.000 2.821 308 T HA 0.127 4.477 4.350 -0.000 0.000 0.267 308 T C 1.829 176.494 174.700 -0.058 0.000 1.046 308 T CA 1.033 63.083 62.100 -0.084 0.000 1.139 308 T CB -0.752 68.045 68.868 -0.119 0.000 0.871 308 T HN 0.443 nan 8.240 nan 0.000 0.454 309 I N 1.216 121.715 120.570 -0.118 0.000 2.252 309 I HA -0.076 4.094 4.170 -0.000 0.000 0.245 309 I C 2.851 178.940 176.117 -0.047 0.000 1.102 309 I CA 1.327 62.585 61.300 -0.069 0.000 1.385 309 I CB -0.337 37.520 38.000 -0.238 0.000 1.064 309 I HN 0.247 nan 8.210 nan 0.000 0.414 310 K N 1.009 121.362 120.400 -0.078 0.000 2.059 310 K HA -0.229 4.091 4.320 -0.000 0.000 0.212 310 K C 2.018 178.612 176.600 -0.010 0.000 1.050 310 K CA 1.969 58.230 56.287 -0.044 0.000 0.927 310 K CB -0.110 32.362 32.500 -0.047 0.000 0.714 310 K HN 0.126 nan 8.250 nan 0.000 0.447 311 V N 1.024 120.937 119.914 -0.003 0.000 2.332 311 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 311 V C 2.082 178.193 176.094 0.028 0.000 1.055 311 V CA 2.196 64.503 62.300 0.013 0.000 1.038 311 V CB -0.537 31.295 31.823 0.014 0.000 0.651 311 V HN 0.405 nan 8.190 nan 0.000 0.450 312 E N -0.871 119.354 120.200 0.040 0.000 2.482 312 E HA 0.054 4.404 4.350 -0.000 0.000 0.196 312 E C 1.230 177.863 176.600 0.054 0.000 1.047 312 E CA 0.387 56.818 56.400 0.051 0.000 0.869 312 E CB 0.193 29.931 29.700 0.064 0.000 0.836 312 E HN 0.609 nan 8.360 nan 0.000 0.520 313 I N 0.045 120.640 120.570 0.042 0.000 3.376 313 I HA 0.208 4.378 4.170 -0.000 0.000 0.326 313 I C -0.829 175.309 176.117 0.035 0.000 1.538 313 I CA -0.027 61.300 61.300 0.046 0.000 0.989 313 I CB 0.394 38.410 38.000 0.027 0.000 1.413 313 I HN -0.126 nan 8.210 nan 0.000 0.547 314 S N 3.384 119.103 115.700 0.031 0.000 2.541 314 S HA 0.498 4.968 4.470 -0.000 0.000 0.283 314 S C -2.428 172.185 174.600 0.021 0.000 1.196 314 S CA -0.946 57.268 58.200 0.023 0.000 1.062 314 S CB 1.303 64.513 63.200 0.018 0.000 1.009 314 S HN 0.234 nan 8.310 nan 0.000 0.502 315 P HA 0.194 nan 4.420 nan 0.000 0.275 315 P C -0.613 176.694 177.300 0.011 0.000 1.228 315 P CA -0.452 62.655 63.100 0.012 0.000 0.786 315 P CB 0.694 32.402 31.700 0.014 0.000 0.927 316 S N 0.459 116.163 115.700 0.006 0.000 2.646 316 S HA 0.352 4.822 4.470 -0.000 0.000 0.276 316 S C 0.235 174.841 174.600 0.010 0.000 1.222 316 S CA -0.555 57.649 58.200 0.007 0.000 1.014 316 S CB -0.180 63.020 63.200 0.001 0.000 0.991 316 S HN 0.538 nan 8.310 nan 0.000 0.533 317 T N 0.329 114.891 114.554 0.014 0.000 2.825 317 T HA 0.285 4.635 4.350 -0.000 0.000 0.270 317 T C 0.052 174.764 174.700 0.020 0.000 0.919 317 T CA -0.489 61.623 62.100 0.020 0.000 1.159 317 T CB -1.409 67.474 68.868 0.024 0.000 0.889 317 T HN 0.480 nan 8.240 nan 0.000 0.565 318 I N 3.642 124.225 120.570 0.023 0.000 2.421 318 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 318 I C 0.093 176.232 176.117 0.037 0.000 1.089 318 I CA -0.227 61.089 61.300 0.027 0.000 1.354 318 I CB 0.451 38.468 38.000 0.030 0.000 1.413 318 I HN 0.358 nan 8.210 nan 0.000 0.513 319 V N 5.514 125.446 119.914 0.030 0.000 2.487 319 V HA 0.387 4.507 4.120 -0.000 0.000 0.298 319 V C 0.020 176.123 176.094 0.015 0.000 1.028 319 V CA -0.582 61.734 62.300 0.026 0.000 0.860 319 V CB 2.264 34.094 31.823 0.013 0.000 0.991 319 V HN 0.763 nan 8.190 nan 0.000 0.427 320 T N 5.389 119.958 114.554 0.024 0.000 2.780 320 T HA 0.455 4.805 4.350 -0.000 0.000 0.294 320 T C -0.037 174.621 174.700 -0.071 0.000 0.949 320 T CA -0.476 61.616 62.100 -0.013 0.000 1.074 320 T CB 0.579 69.437 68.868 -0.017 0.000 0.910 320 T HN 0.461 nan 8.240 nan 0.000 0.501 321 R N 2.737 123.203 120.500 -0.057 0.000 2.265 321 R HA 0.452 4.792 4.340 -0.000 0.000 0.328 321 R C -0.887 175.409 176.300 -0.008 0.000 0.969 321 R CA -0.591 55.477 56.100 -0.052 0.000 0.832 321 R CB 0.780 31.061 30.300 -0.032 0.000 1.139 321 R HN 0.565 nan 8.270 nan 0.000 0.457 322 L N 6.035 127.303 121.223 0.076 0.000 2.294 322 L HA 0.471 4.811 4.340 -0.000 0.000 0.283 322 L C -0.586 176.397 176.870 0.189 0.000 1.015 322 L CA -0.756 54.142 54.840 0.096 0.000 0.831 322 L CB 1.426 43.513 42.059 0.046 0.000 1.217 322 L HN 0.457 nan 8.230 nan 0.000 0.420 323 I N 4.568 125.201 120.570 0.104 0.000 2.312 323 I HA 0.437 4.607 4.170 -0.000 0.000 0.290 323 I C -0.241 175.918 176.117 0.070 0.000 1.008 323 I CA -0.173 61.150 61.300 0.039 0.000 1.226 323 I CB 0.436 38.495 38.000 0.098 0.000 1.371 323 I HN 0.322 nan 8.210 nan 0.000 0.468 324 F N 3.303 123.234 119.950 -0.033 0.000 2.643 324 F HA 0.631 5.158 4.527 -0.000 0.000 0.314 324 F C -0.420 175.358 175.800 -0.037 0.000 1.096 324 F CA -1.287 56.677 58.000 -0.060 0.000 0.953 324 F CB 0.823 39.752 39.000 -0.119 0.000 1.345 324 F HN 0.173 nan 8.300 nan 0.000 0.468 325 N N 1.230 120.034 118.700 0.173 0.000 2.508 325 N HA 0.085 4.825 4.740 -0.000 0.000 0.264 325 N C -0.679 174.925 175.510 0.157 0.000 1.216 325 N CA -0.239 52.865 53.050 0.091 0.000 0.943 325 N CB 0.887 39.422 38.487 0.079 0.000 1.113 325 N HN 0.734 nan 8.380 nan 0.000 0.447 326 Q N 1.273 121.107 119.800 0.057 0.000 2.289 326 Q HA 0.043 4.383 4.340 -0.000 0.000 0.273 326 Q C -0.673 175.366 176.000 0.065 0.000 1.029 326 Q CA 0.136 55.971 55.803 0.052 0.000 0.896 326 Q CB 0.235 28.971 28.738 -0.004 0.000 1.182 326 Q HN 0.326 nan 8.270 nan 0.000 0.385 327 N N 2.600 121.339 118.700 0.065 0.000 2.426 327 N HA 0.016 4.756 4.740 -0.000 0.000 0.257 327 N C 0.029 175.546 175.510 0.012 0.000 1.002 327 N CA -0.074 52.998 53.050 0.036 0.000 0.942 327 N CB 0.894 39.395 38.487 0.023 0.000 1.112 327 N HN 0.825 nan 8.380 nan 0.000 0.499 328 E N 3.281 123.493 120.200 0.019 0.000 2.347 328 E HA -0.095 4.255 4.350 -0.000 0.000 0.196 328 E C 1.016 177.627 176.600 0.019 0.000 1.008 328 E CA 0.655 57.067 56.400 0.021 0.000 0.852 328 E CB -0.012 29.706 29.700 0.031 0.000 0.783 328 E HN 0.536 nan 8.360 nan 0.000 0.505 329 L N 0.202 121.433 121.223 0.013 0.000 2.109 329 L HA 0.070 4.410 4.340 -0.000 0.000 0.207 329 L C 1.335 178.209 176.870 0.008 0.000 1.086 329 L CA 0.730 55.577 54.840 0.011 0.000 0.760 329 L CB 0.231 42.294 42.059 0.007 0.000 0.910 329 L HN 0.165 nan 8.230 nan 0.000 0.437 330 L N 0.542 121.762 121.223 -0.004 0.000 2.514 330 L HA 0.387 4.727 4.340 -0.000 0.000 0.257 330 L C -2.555 174.283 176.870 -0.054 0.000 1.101 330 L CA -1.658 53.174 54.840 -0.015 0.000 0.911 330 L CB 1.460 43.512 42.059 -0.011 0.000 1.162 330 L HN -0.195 nan 8.230 nan 0.000 0.477 331 P HA 0.282 nan 4.420 nan 0.000 0.275 331 P C -1.131 175.874 177.300 -0.491 0.000 1.227 331 P CA 0.073 63.012 63.100 -0.268 0.000 0.781 331 P CB 0.844 32.402 31.700 -0.238 0.000 0.906 332 L N 3.736 124.646 121.223 -0.522 0.000 2.341 332 L HA 0.527 4.867 4.340 -0.000 0.000 0.278 332 L C -0.429 176.106 176.870 -0.558 0.000 1.005 332 L CA -0.817 53.773 54.840 -0.417 0.000 0.818 332 L CB 1.008 43.032 42.059 -0.059 0.000 1.259 332 L HN 0.366 nan 8.230 nan 0.000 0.418 333 Y N 0.602 120.918 120.300 0.028 0.000 2.630 333 Y HA 0.490 5.040 4.550 -0.000 0.000 0.337 333 Y C 0.215 176.105 175.900 -0.016 0.000 1.051 333 Y CA -1.264 56.832 58.100 -0.007 0.000 1.121 333 Y CB 1.089 39.542 38.460 -0.012 0.000 1.299 333 Y HN 0.095 nan 8.280 nan 0.000 0.498 334 V N 2.646 122.633 119.914 0.123 0.000 2.694 334 V HA -0.087 4.033 4.120 -0.000 0.000 0.306 334 V C 0.061 176.134 176.094 -0.035 0.000 1.054 334 V CA 0.381 62.688 62.300 0.011 0.000 1.161 334 V CB -0.276 31.532 31.823 -0.025 0.000 0.916 334 V HN 0.953 nan 8.190 nan 0.000 0.490 335 N N 2.147 120.797 118.700 -0.084 0.000 2.818 335 N HA -0.138 4.602 4.740 -0.000 0.000 0.250 335 N C -0.419 175.106 175.510 0.024 0.000 1.108 335 N CA 0.808 53.757 53.050 -0.169 0.000 0.745 335 N CB -0.894 37.188 38.487 -0.674 0.000 1.104 335 N HN 0.752 nan 8.380 nan 0.000 0.557 336 D N 0.982 121.444 120.400 0.105 0.000 2.233 336 D HA 0.352 4.992 4.640 -0.000 0.000 0.240 336 D C 0.758 177.162 176.300 0.174 0.000 1.074 336 D CA -0.310 53.772 54.000 0.137 0.000 0.838 336 D CB 1.003 41.886 40.800 0.137 0.000 1.124 336 D HN 0.119 nan 8.370 nan 0.000 0.475 337 L N 2.668 123.983 121.223 0.154 0.000 2.369 337 L HA 0.243 4.583 4.340 -0.000 0.000 0.279 337 L C 0.197 177.167 176.870 0.166 0.000 1.108 337 L CA -0.382 54.557 54.840 0.166 0.000 0.852 337 L CB 0.243 42.370 42.059 0.115 0.000 1.169 337 L HN 0.125 nan 8.230 nan 0.000 0.452 338 V N -0.651 119.399 119.914 0.227 0.000 3.040 338 V HA 0.631 4.751 4.120 -0.000 0.000 0.312 338 V C -1.113 175.101 176.094 0.201 0.000 1.115 338 V CA -0.893 61.522 62.300 0.191 0.000 0.998 338 V CB 2.606 34.527 31.823 0.164 0.000 1.042 338 V HN 0.442 nan 8.190 nan 0.000 0.433 339 D N 2.280 122.716 120.400 0.060 0.000 2.440 339 D HA 0.621 5.261 4.640 -0.000 0.000 0.252 339 D C -0.787 175.414 176.300 -0.164 0.000 1.180 339 D CA 0.166 54.154 54.000 -0.020 0.000 0.894 339 D CB 1.671 42.456 40.800 -0.026 0.000 1.111 339 D HN 0.581 nan 8.370 nan 0.000 0.544 340 I N 1.474 121.851 120.570 -0.322 0.000 2.353 340 I HA 0.313 4.483 4.170 -0.000 0.000 0.293 340 I C -0.350 175.635 176.117 -0.219 0.000 0.992 340 I CA -0.488 60.587 61.300 -0.374 0.000 1.268 340 I CB 1.070 38.581 38.000 -0.816 0.000 1.387 340 I HN 0.192 nan 8.210 nan 0.000 0.478 341 W N 7.279 128.550 121.300 -0.048 0.000 2.291 341 W HA 0.361 5.021 4.660 -0.000 0.000 0.312 341 W C -0.899 175.691 176.519 0.118 0.000 1.061 341 W CA -0.451 56.908 57.345 0.022 0.000 1.296 341 W CB 0.870 30.317 29.460 -0.022 0.000 1.223 341 W HN 0.297 nan 8.180 nan 0.000 0.421 342 Y N 4.259 124.744 120.300 0.308 0.000 2.322 342 Y HA 0.191 4.741 4.550 -0.000 0.000 0.324 342 Y C 0.218 176.279 175.900 0.268 0.000 1.027 342 Y CA -1.227 57.017 58.100 0.241 0.000 1.179 342 Y CB 0.815 39.371 38.460 0.159 0.000 1.136 342 Y HN 0.519 nan 8.280 nan 0.000 0.449 343 E N 4.191 124.228 120.200 -0.270 0.000 2.476 343 E HA -0.237 4.113 4.350 -0.000 0.000 0.251 343 E C 1.059 177.629 176.600 -0.049 0.000 1.130 343 E CA 1.420 57.659 56.400 -0.267 0.000 0.736 343 E CB -1.499 27.903 29.700 -0.496 0.000 1.298 343 E HN 1.368 nan 8.360 nan 0.000 0.400 344 G N -0.666 108.180 108.800 0.076 0.000 2.175 344 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.244 344 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.244 344 G C 0.182 175.260 174.900 0.297 0.000 0.982 344 G CA 0.635 45.816 45.100 0.135 0.000 0.641 344 G HN 0.276 nan 8.290 nan 0.000 0.527 345 K N -0.194 120.328 120.400 0.203 0.000 2.221 345 K HA 0.704 5.024 4.320 -0.000 0.000 0.258 345 K C -0.772 175.550 176.600 -0.464 0.000 0.944 345 K CA -1.013 55.208 56.287 -0.110 0.000 0.823 345 K CB 2.510 34.832 32.500 -0.296 0.000 1.113 345 K HN 0.104 nan 8.250 nan 0.000 0.431 346 L N 3.458 124.144 121.223 -0.894 0.000 2.275 346 L HA 0.367 4.707 4.340 -0.000 0.000 0.288 346 L C -1.615 174.776 176.870 -0.799 0.000 1.046 346 L CA -0.106 54.019 54.840 -1.191 0.000 0.805 346 L CB 0.254 41.350 42.059 -1.605 0.000 1.193 346 L HN 0.450 nan 8.230 nan 0.000 0.426 347 Y N 2.715 122.868 120.300 -0.245 0.000 2.376 347 Y HA 0.614 5.164 4.550 -0.000 0.000 0.340 347 Y C 0.153 176.155 175.900 0.170 0.000 0.965 347 Y CA -0.708 57.414 58.100 0.036 0.000 1.078 347 Y CB 2.099 40.698 38.460 0.232 0.000 1.193 347 Y HN 0.497 nan 8.280 nan 0.000 0.452 348 S N 1.635 117.538 115.700 0.339 0.000 2.478 348 S HA 0.884 5.354 4.470 -0.000 0.000 0.312 348 S C 0.101 174.856 174.600 0.259 0.000 1.094 348 S CA -0.396 57.995 58.200 0.318 0.000 1.081 348 S CB 1.604 64.875 63.200 0.118 0.000 1.007 348 S HN 1.056 nan 8.310 nan 0.000 0.475 349 G N 1.618 110.595 108.800 0.296 0.000 2.474 349 G HA2 0.498 4.458 3.960 -0.000 0.000 0.234 349 G HA3 0.498 4.458 3.960 -0.000 0.000 0.234 349 G C -1.955 173.050 174.900 0.175 0.000 1.204 349 G CA -0.589 44.503 45.100 -0.013 0.000 0.939 349 G HN 0.748 nan 8.290 nan 0.000 0.491 350 Y N -0.787 119.398 120.300 -0.192 0.000 2.576 350 Y HA 0.794 5.344 4.550 -0.000 0.000 0.346 350 Y C -0.415 175.472 175.900 -0.021 0.000 1.018 350 Y CA -1.751 56.336 58.100 -0.022 0.000 1.050 350 Y CB 1.597 40.029 38.460 -0.046 0.000 1.280 350 Y HN 0.360 nan 8.280 nan 0.000 0.474 351 I N 3.364 123.952 120.570 0.031 0.000 2.311 351 I HA 0.168 4.338 4.170 -0.000 0.000 0.297 351 I C 1.055 177.043 176.117 -0.215 0.000 1.131 351 I CA 0.267 61.523 61.300 -0.074 0.000 1.289 351 I CB -0.123 37.900 38.000 0.038 0.000 1.446 351 I HN 1.027 nan 8.210 nan 0.000 0.524 352 A N 4.856 127.346 122.820 -0.550 0.000 1.929 352 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 352 A C 0.910 178.384 177.584 -0.183 0.000 1.176 352 A CA 1.164 52.884 52.037 -0.529 0.000 0.628 352 A CB 0.081 18.365 19.000 -1.193 0.000 0.816 352 A HN 0.626 nan 8.150 nan 0.000 0.444 353 D N -2.585 117.755 120.400 -0.100 0.000 2.610 353 D HA 0.554 5.194 4.640 -0.000 0.000 0.271 353 D C -1.045 175.321 176.300 0.111 0.000 1.174 353 D CA -0.530 53.541 54.000 0.117 0.000 0.949 353 D CB 1.472 42.458 40.800 0.311 0.000 1.430 353 D HN 0.146 nan 8.370 nan 0.000 0.467 354 R N 0.952 121.558 120.500 0.176 0.000 2.510 354 R HA 0.502 4.842 4.340 -0.000 0.000 0.287 354 R C -2.006 174.247 176.300 -0.080 0.000 1.084 354 R CA -0.680 55.435 56.100 0.025 0.000 0.934 354 R CB 1.543 31.843 30.300 -0.000 0.000 1.201 354 R HN 0.172 nan 8.270 nan 0.000 0.431 355 V N 5.508 125.221 119.914 -0.336 0.000 2.350 355 V HA 0.407 4.527 4.120 -0.000 0.000 0.276 355 V C -0.716 175.186 176.094 -0.321 0.000 1.028 355 V CA -0.562 61.329 62.300 -0.682 0.000 0.860 355 V CB 1.312 32.194 31.823 -1.569 0.000 0.990 355 V HN 0.643 nan 8.190 nan 0.000 0.453 356 K N 5.473 125.774 120.400 -0.165 0.000 2.267 356 K HA 0.399 4.719 4.320 -0.000 0.000 0.282 356 K C 0.106 176.800 176.600 0.157 0.000 1.078 356 K CA -0.132 56.190 56.287 0.058 0.000 0.903 356 K CB 1.299 33.924 32.500 0.207 0.000 1.111 356 K HN 0.895 nan 8.250 nan 0.000 0.475 357 T N -1.358 113.237 114.554 0.070 0.000 2.926 357 T HA 0.294 4.644 4.350 -0.000 0.000 0.289 357 T C 1.031 175.584 174.700 -0.246 0.000 1.054 357 T CA -0.854 61.188 62.100 -0.095 0.000 1.015 357 T CB 1.577 70.377 68.868 -0.113 0.000 1.167 357 T HN 0.427 nan 8.240 nan 0.000 0.526 358 E N -0.232 119.540 120.200 -0.713 0.000 2.204 358 E HA -0.011 4.339 4.350 -0.000 0.000 0.195 358 E C 0.773 176.982 176.600 -0.652 0.000 0.990 358 E CA 1.264 57.190 56.400 -0.791 0.000 0.821 358 E CB -0.232 28.803 29.700 -1.107 0.000 0.750 358 E HN 0.651 nan 8.360 nan 0.000 0.477 359 F N -0.125 119.739 119.950 -0.143 0.000 2.390 359 F HA 0.210 4.737 4.527 -0.000 0.000 0.281 359 F C 1.079 176.848 175.800 -0.053 0.000 1.016 359 F CA 0.145 58.095 58.000 -0.084 0.000 1.286 359 F CB 0.013 38.962 39.000 -0.085 0.000 1.134 359 F HN -0.209 nan 8.300 nan 0.000 0.597 360 N N -1.321 117.449 118.700 0.117 0.000 2.577 360 N HA 0.238 4.978 4.740 -0.000 0.000 0.285 360 N C -1.826 173.688 175.510 0.007 0.000 1.309 360 N CA -0.687 52.395 53.050 0.054 0.000 0.798 360 N CB 1.577 40.090 38.487 0.043 0.000 1.463 360 N HN -0.140 nan 8.380 nan 0.000 0.518 361 D N 0.696 121.093 120.400 -0.004 0.000 2.549 361 D HA 0.375 5.015 4.640 -0.000 0.000 0.251 361 D C -1.042 175.216 176.300 -0.070 0.000 1.153 361 D CA -0.207 53.773 54.000 -0.033 0.000 0.861 361 D CB 1.158 41.958 40.800 0.001 0.000 1.207 361 D HN 0.355 nan 8.370 nan 0.000 0.543 362 R N 1.978 122.398 120.500 -0.132 0.000 2.873 362 R HA 0.651 4.991 4.340 -0.000 0.000 0.264 362 R C -0.754 175.399 176.300 -0.246 0.000 1.026 362 R CA -0.916 55.075 56.100 -0.182 0.000 1.002 362 R CB 1.840 32.049 30.300 -0.151 0.000 1.174 362 R HN 0.263 nan 8.270 nan 0.000 0.488 363 L N 2.324 123.277 121.223 -0.450 0.000 2.388 363 L HA 0.548 4.888 4.340 -0.000 0.000 0.264 363 L C -0.419 176.141 176.870 -0.516 0.000 0.998 363 L CA -0.565 53.971 54.840 -0.506 0.000 0.817 363 L CB 1.873 43.499 42.059 -0.722 0.000 1.338 363 L HN 0.585 nan 8.230 nan 0.000 0.414 364 I N 2.596 123.031 120.570 -0.226 0.000 2.330 364 I HA 0.289 4.459 4.170 -0.000 0.000 0.289 364 I C -0.764 175.259 176.117 -0.157 0.000 1.001 364 I CA -0.492 60.726 61.300 -0.136 0.000 1.193 364 I CB 1.554 39.529 38.000 -0.040 0.000 1.345 364 I HN 0.361 nan 8.210 nan 0.000 0.461 365 F N 8.169 128.011 119.950 -0.180 0.000 2.404 365 F HA 0.574 5.101 4.527 -0.000 0.000 0.354 365 F C -0.714 174.951 175.800 -0.226 0.000 1.122 365 F CA -0.595 57.323 58.000 -0.137 0.000 1.080 365 F CB 1.076 40.160 39.000 0.139 0.000 1.131 365 F HN 0.055 nan 8.300 nan 0.000 0.471 366 V N 6.386 125.694 119.914 -1.010 0.000 2.378 366 V HA 0.212 4.332 4.120 -0.000 0.000 0.288 366 V C -0.144 175.421 176.094 -0.882 0.000 1.016 366 V CA -0.965 60.831 62.300 -0.839 0.000 0.840 366 V CB 1.266 32.618 31.823 -0.785 0.000 0.994 366 V HN 0.773 nan 8.190 nan 0.000 0.431 367 E N 2.688 122.491 120.200 -0.663 0.000 2.366 367 E HA 0.086 4.435 4.350 -0.000 0.000 0.266 367 E C 0.936 177.469 176.600 -0.112 0.000 1.015 367 E CA 0.009 56.197 56.400 -0.353 0.000 0.906 367 E CB 1.011 30.658 29.700 -0.089 0.000 0.979 367 E HN 0.671 nan 8.360 nan 0.000 0.443 368 S N 2.894 118.585 115.700 -0.016 0.000 2.522 368 S HA 0.130 4.600 4.470 -0.000 0.000 0.227 368 S C 0.850 175.475 174.600 0.042 0.000 0.986 368 S CA 0.798 59.030 58.200 0.054 0.000 0.929 368 S CB -0.480 62.765 63.200 0.075 0.000 0.769 368 S HN 0.925 nan 8.310 nan 0.000 0.529 369 G N 1.153 109.974 108.800 0.036 0.000 2.512 369 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.254 369 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.254 369 G C -0.047 174.873 174.900 0.034 0.000 1.199 369 G CA 0.157 45.279 45.100 0.038 0.000 0.941 369 G HN 0.507 nan 8.290 nan 0.000 0.569 370 D N -0.761 119.657 120.400 0.029 0.000 2.708 370 D HA -0.151 4.489 4.640 -0.000 0.000 0.236 370 D C 1.306 177.619 176.300 0.021 0.000 1.146 370 D CA 1.891 55.905 54.000 0.024 0.000 0.662 370 D CB -0.528 40.286 40.800 0.023 0.000 1.059 370 D HN 0.771 nan 8.370 nan 0.000 0.428 371 K N -0.453 119.958 120.400 0.020 0.000 2.007 371 K HA 0.021 4.341 4.320 -0.000 0.000 0.206 371 K C -0.842 175.764 176.600 0.010 0.000 1.047 371 K CA 0.753 57.047 56.287 0.012 0.000 0.937 371 K CB -0.185 32.320 32.500 0.008 0.000 0.718 371 K HN 0.336 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 63.107 63.100 0.012 0.000 0.800 372 P CB 0.000 31.708 31.700 0.013 0.000 0.726