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 1x1c_1_A DATA FIRST_RESID 2 DATA SEQUENCE SNNDLLNYYH RANELVFKGL IEFSCMKAAI ELDLFSHMAE GPKDLATLAA DATA SEQUENCE DTGSVPPRLE MLLETLRQMR VINLEDGKWS LTEFADYMFS PTPKEPNLHQ DATA SEQUENCE TPVAKAMAFL ADDFYMGLSQ AVRGQKNFKG QVPYPPVTRE DNLYFEEIHR DATA SEQUENCE SNAKFAIQLL LEEAKLDGVK KMIDVGGGIG DISAAMLKHF PELDSTILNL DATA SEQUENCE PGAIDLVNEN AAEKGVADRM RGIAVDIYKE SYPEADAVLF CRILYSANEQ DATA SEQUENCE LSTIMCKKAF DAMRSGGRLL ILDMVIDDPE NPNFDYLSHY ILGAGMPFSV DATA SEQUENCE LGFKEQARYK EILESLGYKD VTMVRKYDHL LVQAVKP 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.535 174.600 -0.108 0.000 1.055 2 S CA 0.000 58.146 58.200 -0.089 0.000 1.107 2 S CB 0.000 63.157 63.200 -0.072 0.000 0.593 3 N N 0.935 119.586 118.700 -0.083 0.000 2.446 3 N HA 0.040 4.780 4.740 -0.001 0.000 0.179 3 N C 1.256 176.713 175.510 -0.089 0.000 1.054 3 N CA 0.828 53.829 53.050 -0.082 0.000 0.905 3 N CB -0.035 38.415 38.487 -0.063 0.000 0.973 3 N HN 0.450 nan 8.380 nan 0.000 0.448 4 N N 0.623 119.271 118.700 -0.088 0.000 2.368 4 N HA -0.036 4.704 4.740 -0.001 0.000 0.176 4 N C 0.961 176.408 175.510 -0.104 0.000 1.021 4 N CA 0.774 53.774 53.050 -0.083 0.000 0.888 4 N CB 0.234 38.680 38.487 -0.068 0.000 0.995 4 N HN 0.074 nan 8.380 nan 0.000 0.437 5 D N -0.364 119.947 120.400 -0.148 0.000 2.178 5 D HA -0.066 4.574 4.640 -0.001 0.000 0.201 5 D C 1.593 177.654 176.300 -0.399 0.000 0.980 5 D CA 0.787 54.640 54.000 -0.245 0.000 0.842 5 D CB 0.121 40.745 40.800 -0.292 0.000 0.948 5 D HN 0.259 nan 8.370 nan 0.000 0.472 6 L N -0.187 120.859 121.223 -0.295 0.000 2.179 6 L HA -0.045 4.294 4.340 -0.001 0.000 0.208 6 L C 1.992 178.872 176.870 0.017 0.000 1.096 6 L CA 0.256 54.974 54.840 -0.204 0.000 0.779 6 L CB -0.177 41.809 42.059 -0.122 0.000 0.922 6 L HN 0.158 nan 8.230 nan 0.000 0.443 7 L N 0.006 121.229 121.223 -0.001 0.000 2.376 7 L HA -0.074 4.265 4.340 -0.001 0.000 0.219 7 L C 2.064 179.035 176.870 0.168 0.000 1.133 7 L CA 1.359 56.252 54.840 0.088 0.000 0.816 7 L CB -0.615 41.426 42.059 -0.029 0.000 0.933 7 L HN 0.225 nan 8.230 nan 0.000 0.449 8 N N -1.441 117.327 118.700 0.114 0.000 2.197 8 N HA -0.129 4.610 4.740 -0.001 0.000 0.184 8 N C 1.881 177.610 175.510 0.366 0.000 1.030 8 N CA 1.425 54.582 53.050 0.179 0.000 0.851 8 N CB -0.415 38.152 38.487 0.133 0.000 1.003 8 N HN 0.435 nan 8.380 nan 0.000 0.430 9 Y N 0.370 120.751 120.300 0.135 0.000 2.040 9 Y HA -0.365 4.184 4.550 -0.001 0.000 0.275 9 Y C 2.519 178.530 175.900 0.186 0.000 1.171 9 Y CA 1.359 59.538 58.100 0.132 0.000 1.123 9 Y CB -0.478 38.049 38.460 0.113 0.000 0.963 9 Y HN 0.078 nan 8.280 nan 0.000 0.493 10 Y N 0.398 120.872 120.300 0.290 0.000 2.069 10 Y HA -0.381 4.168 4.550 -0.001 0.000 0.278 10 Y C 2.609 178.632 175.900 0.205 0.000 1.175 10 Y CA 2.070 60.298 58.100 0.213 0.000 1.134 10 Y CB -1.037 37.543 38.460 0.199 0.000 0.965 10 Y HN 0.196 nan 8.280 nan 0.000 0.498 11 H N -1.078 118.066 119.070 0.123 0.000 2.387 11 H HA -0.158 4.398 4.556 -0.001 0.000 0.299 11 H C 2.299 177.616 175.328 -0.019 0.000 1.090 11 H CA 1.474 57.518 56.048 -0.007 0.000 1.332 11 H CB 0.103 29.922 29.762 0.093 0.000 1.386 11 H HN 0.162 nan 8.280 nan 0.000 0.516 12 R N 1.398 121.991 120.500 0.155 0.000 2.073 12 R HA -0.011 4.328 4.340 -0.001 0.000 0.229 12 R C 2.345 178.656 176.300 0.018 0.000 1.120 12 R CA 1.456 57.602 56.100 0.077 0.000 0.967 12 R CB -0.795 29.553 30.300 0.080 0.000 0.862 12 R HN 0.226 nan 8.270 nan 0.000 0.436 13 A N 0.454 123.285 122.820 0.018 0.000 1.933 13 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 13 A C 1.854 179.434 177.584 -0.006 0.000 1.175 13 A CA 1.869 53.905 52.037 -0.003 0.000 0.628 13 A CB -0.718 18.300 19.000 0.030 0.000 0.814 13 A HN 0.638 nan 8.150 nan 0.000 0.444 14 N N -1.008 117.662 118.700 -0.050 0.000 2.354 14 N HA -0.115 4.624 4.740 -0.001 0.000 0.179 14 N C 1.832 177.382 175.510 0.066 0.000 1.021 14 N CA 0.871 53.956 53.050 0.058 0.000 0.887 14 N CB -0.075 38.279 38.487 -0.221 0.000 0.974 14 N HN 0.766 nan 8.380 nan 0.000 0.437 15 E N 1.147 121.338 120.200 -0.015 0.000 2.058 15 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 15 E C 1.680 178.274 176.600 -0.009 0.000 0.997 15 E CA 0.952 57.346 56.400 -0.010 0.000 0.801 15 E CB 0.115 29.808 29.700 -0.013 0.000 0.746 15 E HN 0.101 nan 8.360 nan 0.000 0.450 16 L N 0.488 121.697 121.223 -0.023 0.000 2.017 16 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 16 L C 2.479 179.303 176.870 -0.076 0.000 1.073 16 L CA 1.169 55.978 54.840 -0.051 0.000 0.745 16 L CB -0.963 41.065 42.059 -0.051 0.000 0.894 16 L HN 0.170 nan 8.230 nan 0.000 0.432 17 V N -1.821 118.035 119.914 -0.097 0.000 2.379 17 V HA -0.166 3.954 4.120 -0.001 0.000 0.243 17 V C 2.078 177.986 176.094 -0.311 0.000 1.035 17 V CA 1.375 63.513 62.300 -0.269 0.000 1.035 17 V CB -0.414 31.147 31.823 -0.436 0.000 0.673 17 V HN 0.184 nan 8.190 nan 0.000 0.457 18 F N -0.111 119.798 119.950 -0.067 0.000 2.315 18 F HA 0.172 4.699 4.527 -0.001 0.000 0.284 18 F C 2.320 178.093 175.800 -0.046 0.000 1.049 18 F CA 1.037 59.004 58.000 -0.056 0.000 1.323 18 F CB -0.372 38.585 39.000 -0.071 0.000 1.113 18 F HN -0.127 nan 8.300 nan 0.000 0.544 19 K N 0.746 121.241 120.400 0.158 0.000 1.973 19 K HA -0.105 4.214 4.320 -0.001 0.000 0.212 19 K C 2.401 179.028 176.600 0.045 0.000 1.047 19 K CA 1.560 57.889 56.287 0.069 0.000 0.937 19 K CB -0.932 31.581 32.500 0.023 0.000 0.721 19 K HN 0.297 nan 8.250 nan 0.000 0.440 20 G N 1.841 110.646 108.800 0.008 0.000 2.513 20 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.219 20 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.219 20 G C 1.420 176.344 174.900 0.040 0.000 1.160 20 G CA 1.168 46.261 45.100 -0.012 0.000 0.767 20 G HN 0.320 nan 8.290 nan 0.000 0.571 21 L N 0.681 121.924 121.223 0.032 0.000 2.005 21 L HA 0.052 4.392 4.340 -0.001 0.000 0.207 21 L C 2.631 179.572 176.870 0.119 0.000 1.072 21 L CA 1.317 56.198 54.840 0.069 0.000 0.744 21 L CB -0.467 41.597 42.059 0.009 0.000 0.895 21 L HN 0.119 nan 8.230 nan 0.000 0.433 22 I N -0.043 120.582 120.570 0.091 0.000 2.286 22 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 22 I C 2.496 178.652 176.117 0.064 0.000 1.115 22 I CA 1.334 62.681 61.300 0.078 0.000 1.392 22 I CB -1.262 36.788 38.000 0.083 0.000 1.065 22 I HN 0.458 nan 8.210 nan 0.000 0.418 23 E N 0.042 120.289 120.200 0.078 0.000 2.072 23 E HA -0.224 4.125 4.350 -0.001 0.000 0.190 23 E C 2.207 178.851 176.600 0.074 0.000 0.982 23 E CA 1.005 57.444 56.400 0.066 0.000 0.803 23 E CB -0.289 29.454 29.700 0.070 0.000 0.755 23 E HN 0.419 nan 8.360 nan 0.000 0.453 24 F N 1.999 121.947 119.950 -0.003 0.000 2.102 24 F HA -0.205 4.321 4.527 -0.001 0.000 0.298 24 F C 2.465 178.266 175.800 0.003 0.000 1.105 24 F CA 1.395 59.396 58.000 0.002 0.000 1.239 24 F CB -0.044 38.952 39.000 -0.007 0.000 0.991 24 F HN -0.143 nan 8.300 nan 0.000 0.474 25 S N -0.400 115.304 115.700 0.005 0.000 2.374 25 S HA -0.258 4.212 4.470 -0.001 0.000 0.227 25 S C 2.070 176.573 174.600 -0.161 0.000 1.037 25 S CA 1.515 59.670 58.200 -0.075 0.000 1.024 25 S CB -0.993 62.225 63.200 0.030 0.000 0.861 25 S HN 0.569 nan 8.310 nan 0.000 0.456 26 C N 1.126 120.355 119.300 -0.119 0.000 2.464 26 C HA 0.172 4.632 4.460 -0.001 0.000 0.278 26 C C 2.608 177.492 174.990 -0.177 0.000 1.375 26 C CA 0.175 59.117 59.018 -0.127 0.000 1.761 26 C CB -1.041 26.657 27.740 -0.070 0.000 1.944 26 C HN 0.522 nan 8.230 nan 0.000 0.509 27 M N 1.076 120.553 119.600 -0.205 0.000 2.156 27 M HA -0.075 4.405 4.480 -0.001 0.000 0.264 27 M C 2.220 178.358 176.300 -0.270 0.000 1.067 27 M CA 1.393 56.571 55.300 -0.203 0.000 1.131 27 M CB -1.331 31.133 32.600 -0.227 0.000 1.368 27 M HN 0.422 nan 8.290 nan 0.000 0.416 28 K N 0.417 120.553 120.400 -0.440 0.000 2.057 28 K HA -0.114 4.206 4.320 -0.001 0.000 0.207 28 K C 1.953 178.416 176.600 -0.229 0.000 1.049 28 K CA 1.610 57.659 56.287 -0.397 0.000 0.931 28 K CB -0.021 32.119 32.500 -0.601 0.000 0.714 28 K HN 0.214 nan 8.250 nan 0.000 0.440 29 A N 0.926 123.612 122.820 -0.223 0.000 1.902 29 A HA -0.092 4.228 4.320 -0.001 0.000 0.217 29 A C 2.298 179.750 177.584 -0.220 0.000 1.181 29 A CA 1.858 53.787 52.037 -0.180 0.000 0.623 29 A CB -0.734 18.168 19.000 -0.163 0.000 0.818 29 A HN 0.494 nan 8.150 nan 0.000 0.443 30 A N -0.246 122.385 122.820 -0.315 0.000 1.929 30 A HA 0.024 4.343 4.320 -0.001 0.000 0.216 30 A C 2.012 179.348 177.584 -0.414 0.000 1.176 30 A CA 1.375 53.111 52.037 -0.502 0.000 0.628 30 A CB -0.399 18.044 19.000 -0.929 0.000 0.816 30 A HN 0.409 nan 8.150 nan 0.000 0.444 31 I N 0.269 120.699 120.570 -0.234 0.000 2.163 31 I HA -0.210 3.960 4.170 -0.001 0.000 0.240 31 I C 2.308 178.402 176.117 -0.039 0.000 1.081 31 I CA 1.584 62.856 61.300 -0.047 0.000 1.353 31 I CB -1.623 36.400 38.000 0.038 0.000 1.054 31 I HN 0.473 nan 8.210 nan 0.000 0.407 32 E N 0.402 120.568 120.200 -0.057 0.000 2.153 32 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 32 E C 1.938 178.514 176.600 -0.041 0.000 0.988 32 E CA 0.906 57.288 56.400 -0.029 0.000 0.811 32 E CB -0.075 29.604 29.700 -0.035 0.000 0.746 32 E HN 0.226 nan 8.360 nan 0.000 0.466 33 L N 0.484 121.652 121.223 -0.091 0.000 2.554 33 L HA -0.009 4.331 4.340 -0.001 0.000 0.226 33 L C 0.225 177.073 176.870 -0.037 0.000 1.137 33 L CA 0.957 55.742 54.840 -0.090 0.000 0.863 33 L CB -0.453 41.514 42.059 -0.153 0.000 0.985 33 L HN 0.063 nan 8.230 nan 0.000 0.451 34 D N -2.092 118.294 120.400 -0.024 0.000 2.945 34 D HA -0.260 4.379 4.640 -0.001 0.000 0.225 34 D C 1.577 177.951 176.300 0.123 0.000 1.158 34 D CA 0.585 54.624 54.000 0.064 0.000 0.805 34 D CB -1.060 39.824 40.800 0.141 0.000 1.098 34 D HN 0.236 nan 8.370 nan 0.000 0.426 35 L N -0.674 120.493 121.223 -0.094 0.000 1.970 35 L HA -0.220 4.120 4.340 -0.001 0.000 0.212 35 L C 2.003 178.850 176.870 -0.037 0.000 1.071 35 L CA 1.700 56.448 54.840 -0.153 0.000 0.751 35 L CB -0.300 41.491 42.059 -0.447 0.000 0.889 35 L HN 0.136 nan 8.230 nan 0.000 0.432 36 F N -0.564 119.421 119.950 0.059 0.000 2.192 36 F HA -0.257 4.269 4.527 -0.001 0.000 0.301 36 F C 3.019 178.861 175.800 0.069 0.000 1.079 36 F CA 1.479 59.519 58.000 0.067 0.000 1.303 36 F CB -1.322 37.721 39.000 0.072 0.000 1.024 36 F HN 0.109 nan 8.300 nan 0.000 0.494 37 S N -1.153 114.671 115.700 0.207 0.000 2.368 37 S HA -0.189 4.281 4.470 -0.001 0.000 0.224 37 S C 1.893 176.485 174.600 -0.013 0.000 1.029 37 S CA 1.295 59.532 58.200 0.061 0.000 0.988 37 S CB -0.355 62.817 63.200 -0.047 0.000 0.838 37 S HN 0.485 nan 8.310 nan 0.000 0.462 38 H N 0.430 119.537 119.070 0.062 0.000 2.389 38 H HA 0.155 4.710 4.556 -0.001 0.000 0.299 38 H C 2.041 177.410 175.328 0.068 0.000 1.081 38 H CA 1.748 57.824 56.048 0.046 0.000 1.345 38 H CB -0.117 29.654 29.762 0.014 0.000 1.393 38 H HN 0.360 nan 8.280 nan 0.000 0.520 39 M N -0.267 119.458 119.600 0.209 0.000 2.492 39 M HA 0.024 4.503 4.480 -0.001 0.000 0.262 39 M C 2.415 178.812 176.300 0.162 0.000 1.090 39 M CA 0.665 56.076 55.300 0.186 0.000 1.110 39 M CB 0.172 32.898 32.600 0.210 0.000 1.407 39 M HN 0.350 nan 8.290 nan 0.000 0.470 40 A N 0.602 123.510 122.820 0.147 0.000 2.024 40 A HA -0.159 4.160 4.320 -0.001 0.000 0.220 40 A C 1.998 179.633 177.584 0.085 0.000 1.164 40 A CA 1.428 53.532 52.037 0.112 0.000 0.643 40 A CB -0.358 18.694 19.000 0.087 0.000 0.806 40 A HN 0.382 nan 8.150 nan 0.000 0.451 41 E N -0.361 119.888 120.200 0.082 0.000 2.005 41 E HA 0.137 4.486 4.350 -0.001 0.000 0.198 41 E C 1.159 177.804 176.600 0.075 0.000 1.010 41 E CA 1.334 57.775 56.400 0.068 0.000 0.825 41 E CB -0.572 29.172 29.700 0.073 0.000 0.769 41 E HN 0.617 nan 8.360 nan 0.000 0.456 42 G N -0.162 108.693 108.800 0.091 0.000 2.338 42 G HA2 0.308 4.267 3.960 -0.001 0.000 0.295 42 G HA3 0.308 4.267 3.960 -0.001 0.000 0.295 42 G C -2.992 171.970 174.900 0.104 0.000 1.461 42 G CA -1.098 44.055 45.100 0.089 0.000 0.817 42 G HN -0.161 nan 8.290 nan 0.000 0.556 43 P HA 0.132 nan 4.420 nan 0.000 0.263 43 P C -0.578 176.793 177.300 0.117 0.000 1.162 43 P CA 0.778 63.945 63.100 0.112 0.000 0.758 43 P CB 0.267 32.011 31.700 0.073 0.000 0.773 44 K N 1.718 122.215 120.400 0.162 0.000 2.498 44 K HA 0.285 4.605 4.320 -0.001 0.000 0.254 44 K C -0.856 175.882 176.600 0.229 0.000 0.933 44 K CA -0.959 55.422 56.287 0.156 0.000 0.806 44 K CB 1.706 34.288 32.500 0.137 0.000 1.301 44 K HN 0.404 nan 8.250 nan 0.000 0.432 45 D N 1.125 121.631 120.400 0.176 0.000 2.354 45 D HA 0.061 4.701 4.640 -0.001 0.000 0.247 45 D C 1.229 177.675 176.300 0.243 0.000 1.138 45 D CA -0.623 53.510 54.000 0.221 0.000 0.958 45 D CB 0.797 41.668 40.800 0.119 0.000 1.144 45 D HN 0.396 nan 8.370 nan 0.000 0.458 46 L N 0.659 122.062 121.223 0.301 0.000 1.987 46 L HA -0.377 3.962 4.340 -0.001 0.000 0.230 46 L C 2.366 179.264 176.870 0.047 0.000 1.089 46 L CA 2.528 57.456 54.840 0.146 0.000 0.802 46 L CB -0.810 41.342 42.059 0.156 0.000 0.905 46 L HN 0.706 nan 8.230 nan 0.000 0.441 47 A N -1.030 121.821 122.820 0.052 0.000 1.929 47 A HA -0.328 3.991 4.320 -0.001 0.000 0.221 47 A C 2.162 179.749 177.584 0.004 0.000 1.211 47 A CA 2.913 54.961 52.037 0.019 0.000 0.657 47 A CB -1.300 17.716 19.000 0.027 0.000 0.827 47 A HN 0.625 nan 8.150 nan 0.000 0.462 48 T N 0.396 114.965 114.554 0.026 0.000 2.595 48 T HA -0.137 4.213 4.350 -0.001 0.000 0.264 48 T C 1.854 176.539 174.700 -0.024 0.000 1.058 48 T CA 1.603 63.713 62.100 0.017 0.000 1.166 48 T CB -0.531 68.367 68.868 0.050 0.000 0.863 48 T HN 0.388 nan 8.240 nan 0.000 0.415 49 L N 0.839 122.048 121.223 -0.024 0.000 2.079 49 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 49 L C 3.049 179.826 176.870 -0.156 0.000 1.081 49 L CA 1.308 56.090 54.840 -0.096 0.000 0.752 49 L CB -0.753 41.246 42.059 -0.100 0.000 0.896 49 L HN 0.276 nan 8.230 nan 0.000 0.433 50 A N -0.010 122.742 122.820 -0.114 0.000 1.902 50 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 50 A C 2.550 180.067 177.584 -0.112 0.000 1.181 50 A CA 1.751 53.719 52.037 -0.114 0.000 0.623 50 A CB -0.696 18.258 19.000 -0.076 0.000 0.818 50 A HN 0.404 nan 8.150 nan 0.000 0.443 51 A N 0.051 122.818 122.820 -0.087 0.000 1.902 51 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 51 A C 1.753 179.267 177.584 -0.118 0.000 1.181 51 A CA 1.926 53.918 52.037 -0.075 0.000 0.623 51 A CB -0.594 18.382 19.000 -0.040 0.000 0.818 51 A HN 0.453 nan 8.150 nan 0.000 0.443 52 D N -0.367 119.919 120.400 -0.191 0.000 2.117 52 D HA -0.107 4.532 4.640 -0.001 0.000 0.197 52 D C 2.201 178.180 176.300 -0.535 0.000 0.987 52 D CA 2.112 55.885 54.000 -0.378 0.000 0.829 52 D CB -0.580 39.870 40.800 -0.584 0.000 0.961 52 D HN 0.619 nan 8.370 nan 0.000 0.460 53 T N -3.384 110.911 114.554 -0.431 0.000 3.081 53 T HA 0.279 4.628 4.350 -0.001 0.000 0.255 53 T C 1.638 176.244 174.700 -0.156 0.000 1.113 53 T CA 0.643 62.566 62.100 -0.295 0.000 1.082 53 T CB 0.220 68.939 68.868 -0.248 0.000 0.939 53 T HN 0.220 nan 8.240 nan 0.000 0.506 54 G N 1.659 110.379 108.800 -0.133 0.000 2.176 54 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.252 54 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.252 54 G C 0.107 174.961 174.900 -0.077 0.000 1.024 54 G CA 0.256 45.306 45.100 -0.083 0.000 0.755 54 G HN 1.180 nan 8.290 nan 0.000 0.507 55 S N -1.609 114.035 115.700 -0.094 0.000 2.718 55 S HA 0.791 5.260 4.470 -0.001 0.000 0.300 55 S C 0.303 174.859 174.600 -0.073 0.000 1.117 55 S CA -0.335 57.814 58.200 -0.086 0.000 1.002 55 S CB 2.368 65.502 63.200 -0.109 0.000 1.092 55 S HN 1.764 nan 8.310 nan 0.000 0.542 56 V N -0.555 119.321 119.914 -0.062 0.000 2.432 56 V HA 0.382 4.501 4.120 -0.001 0.000 0.271 56 V C -1.989 174.073 176.094 -0.054 0.000 1.046 56 V CA -1.564 60.706 62.300 -0.049 0.000 0.945 56 V CB 0.204 32.005 31.823 -0.038 0.000 0.992 56 V HN 0.655 nan 8.190 nan 0.000 0.471 57 P HA -0.204 nan 4.420 nan 0.000 0.219 57 P C -1.243 176.035 177.300 -0.038 0.000 1.159 57 P CA 2.977 66.054 63.100 -0.040 0.000 0.944 57 P CB -1.202 30.488 31.700 -0.016 0.000 0.792 58 P HA -0.177 nan 4.420 nan 0.000 0.216 58 P C 1.385 178.665 177.300 -0.033 0.000 1.153 58 P CA 1.961 65.051 63.100 -0.017 0.000 0.858 58 P CB -0.321 31.373 31.700 -0.010 0.000 0.789 59 R N -0.848 119.625 120.500 -0.045 0.000 2.062 59 R HA -0.056 4.284 4.340 -0.001 0.000 0.229 59 R C 2.571 178.820 176.300 -0.086 0.000 1.128 59 R CA 0.872 56.939 56.100 -0.056 0.000 0.960 59 R CB -1.189 29.080 30.300 -0.053 0.000 0.855 59 R HN 0.150 nan 8.270 nan 0.000 0.432 60 L N 1.830 122.988 121.223 -0.108 0.000 2.042 60 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 60 L C 2.103 178.849 176.870 -0.207 0.000 1.076 60 L CA 1.865 56.607 54.840 -0.162 0.000 0.749 60 L CB -0.602 41.351 42.059 -0.177 0.000 0.893 60 L HN 0.188 nan 8.230 nan 0.000 0.432 61 E N -0.917 119.186 120.200 -0.162 0.000 2.219 61 E HA -0.282 4.068 4.350 -0.001 0.000 0.198 61 E C 2.026 178.556 176.600 -0.117 0.000 0.998 61 E CA 1.760 58.072 56.400 -0.147 0.000 0.818 61 E CB -0.116 29.574 29.700 -0.016 0.000 0.741 61 E HN 0.638 nan 8.360 nan 0.000 0.477 62 M N -0.196 119.350 119.600 -0.089 0.000 2.160 62 M HA -0.100 4.380 4.480 -0.001 0.000 0.264 62 M C 2.382 178.628 176.300 -0.090 0.000 1.073 62 M CA 0.657 55.922 55.300 -0.059 0.000 1.142 62 M CB -0.221 32.356 32.600 -0.037 0.000 1.358 62 M HN 0.199 nan 8.290 nan 0.000 0.422 63 L N 0.774 121.919 121.223 -0.130 0.000 2.079 63 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 63 L C 2.069 178.823 176.870 -0.194 0.000 1.081 63 L CA 1.744 56.496 54.840 -0.146 0.000 0.752 63 L CB -0.678 41.278 42.059 -0.172 0.000 0.896 63 L HN 0.151 nan 8.230 nan 0.000 0.433 64 L N -0.361 120.669 121.223 -0.321 0.000 1.994 64 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 64 L C 2.661 179.359 176.870 -0.287 0.000 1.071 64 L CA 1.645 56.150 54.840 -0.559 0.000 0.745 64 L CB -1.169 40.173 42.059 -1.194 0.000 0.892 64 L HN 0.346 nan 8.230 nan 0.000 0.431 65 E N -0.610 119.536 120.200 -0.090 0.000 2.070 65 E HA -0.200 4.150 4.350 -0.001 0.000 0.197 65 E C 2.048 178.708 176.600 0.099 0.000 1.004 65 E CA 1.983 58.472 56.400 0.150 0.000 0.805 65 E CB -0.238 29.535 29.700 0.122 0.000 0.744 65 E HN 0.491 nan 8.360 nan 0.000 0.451 66 T N 1.700 116.270 114.554 0.026 0.000 2.622 66 T HA -0.179 4.171 4.350 -0.001 0.000 0.266 66 T C 1.945 176.670 174.700 0.041 0.000 1.047 66 T CA 1.273 63.388 62.100 0.025 0.000 1.159 66 T CB -0.419 68.446 68.868 -0.005 0.000 0.863 66 T HN 0.044 nan 8.240 nan 0.000 0.422 67 L N 1.110 122.345 121.223 0.019 0.000 2.051 67 L HA -0.096 4.243 4.340 -0.001 0.000 0.214 67 L C 2.598 179.542 176.870 0.123 0.000 1.076 67 L CA 1.566 56.441 54.840 0.058 0.000 0.758 67 L CB -0.830 41.245 42.059 0.027 0.000 0.890 67 L HN 0.184 nan 8.230 nan 0.000 0.433 68 R N -0.794 119.805 120.500 0.165 0.000 2.083 68 R HA -0.199 4.141 4.340 -0.001 0.000 0.237 68 R C 2.214 178.602 176.300 0.148 0.000 1.137 68 R CA 1.843 58.083 56.100 0.232 0.000 0.951 68 R CB -0.163 30.356 30.300 0.366 0.000 0.851 68 R HN 0.527 nan 8.270 nan 0.000 0.434 69 Q N -0.403 119.464 119.800 0.113 0.000 2.167 69 Q HA -0.114 4.226 4.340 -0.001 0.000 0.202 69 Q C 1.907 177.942 176.000 0.059 0.000 0.970 69 Q CA 1.517 57.365 55.803 0.074 0.000 0.855 69 Q CB 0.011 28.782 28.738 0.055 0.000 0.911 69 Q HN 0.426 nan 8.270 nan 0.000 0.438 70 M N -0.189 119.450 119.600 0.065 0.000 2.659 70 M HA 0.066 4.546 4.480 -0.001 0.000 0.243 70 M C -0.270 176.068 176.300 0.063 0.000 1.111 70 M CA 0.506 55.838 55.300 0.054 0.000 1.070 70 M CB 0.104 32.740 32.600 0.059 0.000 1.525 70 M HN 0.015 nan 8.290 nan 0.000 0.517 71 R N -0.351 120.201 120.500 0.087 0.000 3.332 71 R HA -0.139 4.200 4.340 -0.001 0.000 0.263 71 R C 0.236 176.637 176.300 0.168 0.000 1.053 71 R CA -0.028 56.134 56.100 0.103 0.000 0.705 71 R CB -2.360 27.969 30.300 0.048 0.000 1.166 71 R HN 0.280 nan 8.270 nan 0.000 0.427 72 V N -0.111 119.927 119.914 0.207 0.000 3.085 72 V HA 0.174 4.293 4.120 -0.001 0.000 0.245 72 V C 1.141 177.394 176.094 0.266 0.000 1.114 72 V CA 1.610 64.077 62.300 0.278 0.000 1.108 72 V CB 0.153 32.121 31.823 0.242 0.000 0.798 72 V HN 0.443 nan 8.190 nan 0.000 0.471 73 I N -3.055 117.665 120.570 0.251 0.000 3.145 73 I HA 0.657 4.827 4.170 -0.001 0.000 0.313 73 I C -1.151 175.125 176.117 0.264 0.000 1.122 73 I CA -0.889 60.577 61.300 0.276 0.000 0.987 73 I CB 2.290 40.481 38.000 0.317 0.000 1.236 73 I HN -0.124 nan 8.210 nan 0.000 0.453 74 N N 2.036 120.891 118.700 0.259 0.000 2.328 74 N HA 0.584 5.324 4.740 -0.001 0.000 0.299 74 N C -1.685 173.875 175.510 0.083 0.000 1.179 74 N CA -0.525 52.620 53.050 0.157 0.000 0.793 74 N CB 2.940 41.484 38.487 0.095 0.000 1.366 74 N HN 0.620 nan 8.380 nan 0.000 0.493 75 L N 1.237 122.372 121.223 -0.147 0.000 2.415 75 L HA 0.425 4.765 4.340 -0.001 0.000 0.268 75 L C -1.075 175.590 176.870 -0.342 0.000 0.984 75 L CA -0.333 54.183 54.840 -0.541 0.000 0.853 75 L CB 0.761 42.223 42.059 -0.995 0.000 1.215 75 L HN 0.538 nan 8.230 nan 0.000 0.419 76 E N 4.389 124.423 120.200 -0.276 0.000 2.246 76 E HA 0.236 4.586 4.350 -0.001 0.000 0.266 76 E C -1.104 175.402 176.600 -0.156 0.000 0.880 76 E CA -0.792 55.507 56.400 -0.168 0.000 0.762 76 E CB 1.705 31.353 29.700 -0.087 0.000 1.180 76 E HN 0.494 nan 8.360 nan 0.000 0.416 77 D N 2.240 122.562 120.400 -0.130 0.000 2.697 77 D HA -0.211 4.428 4.640 -0.001 0.000 0.235 77 D C 0.887 177.123 176.300 -0.106 0.000 1.167 77 D CA 1.629 55.572 54.000 -0.096 0.000 0.656 77 D CB -1.097 39.668 40.800 -0.058 0.000 1.025 77 D HN 1.063 nan 8.370 nan 0.000 0.419 78 G N -0.317 108.386 108.800 -0.161 0.000 2.168 78 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.263 78 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.263 78 G C 0.225 175.038 174.900 -0.146 0.000 0.977 78 G CA 0.984 45.998 45.100 -0.143 0.000 0.659 78 G HN 0.519 nan 8.290 nan 0.000 0.533 79 K N -0.903 119.380 120.400 -0.195 0.000 2.324 79 K HA 0.529 4.848 4.320 -0.001 0.000 0.253 79 K C -0.839 175.662 176.600 -0.164 0.000 0.932 79 K CA -0.883 55.348 56.287 -0.093 0.000 0.799 79 K CB 1.490 33.983 32.500 -0.012 0.000 1.154 79 K HN 0.153 nan 8.250 nan 0.000 0.425 80 W N 1.367 122.687 121.300 0.034 0.000 2.496 80 W HA 0.378 5.038 4.660 -0.000 0.000 0.327 80 W C 0.444 176.999 176.519 0.059 0.000 1.086 80 W CA -0.104 57.268 57.345 0.044 0.000 1.222 80 W CB 1.626 31.109 29.460 0.038 0.000 1.304 80 W HN 0.646 nan 8.180 nan 0.000 0.547 81 S N 1.209 117.101 115.700 0.321 0.000 2.776 81 S HA 0.658 5.128 4.470 -0.001 0.000 0.292 81 S C -1.290 173.456 174.600 0.244 0.000 1.187 81 S CA -1.101 57.237 58.200 0.231 0.000 0.834 81 S CB 1.003 64.296 63.200 0.155 0.000 1.199 81 S HN 0.235 nan 8.310 nan 0.000 0.514 82 L N 2.206 123.554 121.223 0.208 0.000 2.399 82 L HA 0.533 4.872 4.340 -0.001 0.000 0.265 82 L C 1.147 178.123 176.870 0.175 0.000 1.089 82 L CA -0.182 54.782 54.840 0.206 0.000 0.802 82 L CB 1.006 43.170 42.059 0.174 0.000 1.180 82 L HN 1.133 nan 8.230 nan 0.000 0.454 83 T N -1.804 112.864 114.554 0.189 0.000 2.770 83 T HA 0.227 4.577 4.350 -0.001 0.000 0.281 83 T C 1.105 175.909 174.700 0.173 0.000 0.981 83 T CA -0.624 61.586 62.100 0.184 0.000 0.955 83 T CB 0.981 69.987 68.868 0.230 0.000 1.060 83 T HN 0.553 nan 8.240 nan 0.000 0.531 84 E N -0.262 120.037 120.200 0.164 0.000 2.051 84 E HA -0.071 4.279 4.350 -0.001 0.000 0.192 84 E C 1.666 178.382 176.600 0.194 0.000 0.991 84 E CA 0.968 57.452 56.400 0.141 0.000 0.799 84 E CB -0.368 29.386 29.700 0.089 0.000 0.748 84 E HN 0.630 nan 8.360 nan 0.000 0.449 85 F N 1.916 121.921 119.950 0.091 0.000 2.091 85 F HA -0.280 4.246 4.527 -0.001 0.000 0.299 85 F C 2.185 178.087 175.800 0.170 0.000 1.103 85 F CA 1.728 59.802 58.000 0.124 0.000 1.228 85 F CB -0.524 38.544 39.000 0.114 0.000 0.984 85 F HN -0.036 nan 8.300 nan 0.000 0.477 86 A N -0.126 122.687 122.820 -0.012 0.000 1.841 86 A HA -0.211 4.109 4.320 -0.001 0.000 0.214 86 A C 1.939 179.463 177.584 -0.100 0.000 1.195 86 A CA 1.763 53.707 52.037 -0.155 0.000 0.611 86 A CB -1.462 17.521 19.000 -0.028 0.000 0.835 86 A HN 0.508 nan 8.150 nan 0.000 0.443 87 D N -2.499 117.922 120.400 0.034 0.000 2.271 87 D HA -0.221 4.418 4.640 -0.001 0.000 0.207 87 D C 1.461 177.805 176.300 0.073 0.000 0.983 87 D CA 1.523 55.564 54.000 0.069 0.000 0.878 87 D CB -0.172 40.695 40.800 0.112 0.000 0.920 87 D HN 0.563 nan 8.370 nan 0.000 0.479 88 Y N -0.943 119.306 120.300 -0.085 0.000 2.479 88 Y HA 0.222 4.772 4.550 -0.000 0.000 0.283 88 Y C 1.615 177.422 175.900 -0.154 0.000 1.109 88 Y CA 0.456 58.505 58.100 -0.085 0.000 1.239 88 Y CB 0.328 38.760 38.460 -0.047 0.000 1.108 88 Y HN -0.042 nan 8.280 nan 0.000 0.548 89 M N -1.990 117.451 119.600 -0.265 0.000 2.514 89 M HA 0.161 4.640 4.480 -0.001 0.000 0.258 89 M C 0.115 175.858 176.300 -0.930 0.000 1.159 89 M CA 0.818 55.753 55.300 -0.608 0.000 1.116 89 M CB -0.223 31.819 32.600 -0.930 0.000 1.333 89 M HN 0.233 nan 8.290 nan 0.000 0.487 90 F N -0.115 119.575 119.950 -0.432 0.000 2.781 90 F HA 0.198 4.725 4.527 -0.001 0.000 0.322 90 F C 1.362 177.012 175.800 -0.249 0.000 1.108 90 F CA -0.661 57.051 58.000 -0.480 0.000 1.179 90 F CB 0.044 38.495 39.000 -0.916 0.000 1.072 90 F HN -0.087 nan 8.300 nan 0.000 0.545 91 S N 1.575 117.297 115.700 0.037 0.000 2.617 91 S HA 0.185 4.655 4.470 -0.001 0.000 0.259 91 S C -1.365 173.366 174.600 0.218 0.000 1.301 91 S CA -0.903 57.373 58.200 0.128 0.000 0.984 91 S CB 0.700 63.945 63.200 0.075 0.000 0.954 91 S HN -0.031 nan 8.310 nan 0.000 0.572 92 P HA -0.017 nan 4.420 nan 0.000 0.214 92 P C 0.710 178.075 177.300 0.109 0.000 1.162 92 P CA 1.371 64.559 63.100 0.146 0.000 0.879 92 P CB -0.728 31.015 31.700 0.072 0.000 0.786 93 T N -1.547 112.994 114.554 -0.021 0.000 2.799 93 T HA 0.425 4.775 4.350 -0.001 0.000 0.286 93 T C -2.571 171.886 174.700 -0.405 0.000 0.973 93 T CA -2.494 59.494 62.100 -0.186 0.000 1.035 93 T CB 1.076 69.870 68.868 -0.124 0.000 0.932 93 T HN -0.011 nan 8.240 nan 0.000 0.469 94 P HA 0.207 nan 4.420 nan 0.000 0.271 94 P C 0.253 177.272 177.300 -0.468 0.000 1.220 94 P CA -0.514 62.040 63.100 -0.910 0.000 0.768 94 P CB 0.907 32.048 31.700 -0.933 0.000 0.848 95 K N 1.358 121.473 120.400 -0.475 0.000 2.366 95 K HA -0.003 4.317 4.320 -0.001 0.000 0.198 95 K C 0.721 177.127 176.600 -0.324 0.000 1.044 95 K CA 0.768 56.839 56.287 -0.360 0.000 0.973 95 K CB 0.351 32.611 32.500 -0.400 0.000 0.767 95 K HN 0.594 nan 8.250 nan 0.000 0.475 96 E N 0.168 120.121 120.200 -0.411 0.000 2.302 96 E HA 0.161 4.511 4.350 -0.001 0.000 0.263 96 E C -2.371 174.091 176.600 -0.231 0.000 0.897 96 E CA -1.881 54.367 56.400 -0.253 0.000 0.809 96 E CB 1.750 31.332 29.700 -0.197 0.000 1.270 96 E HN -0.258 nan 8.360 nan 0.000 0.410 97 P HA -0.178 nan 4.420 nan 0.000 0.218 97 P C 0.258 177.491 177.300 -0.112 0.000 1.152 97 P CA 1.149 64.163 63.100 -0.143 0.000 0.857 97 P CB 0.226 31.862 31.700 -0.107 0.000 0.787 98 N N -1.269 117.358 118.700 -0.121 0.000 2.273 98 N HA 0.181 4.920 4.740 -0.001 0.000 0.231 98 N C -0.244 175.189 175.510 -0.128 0.000 1.134 98 N CA 0.009 52.992 53.050 -0.113 0.000 0.856 98 N CB 0.620 39.026 38.487 -0.136 0.000 1.068 98 N HN 0.096 nan 8.380 nan 0.000 0.510 99 L N 0.680 121.834 121.223 -0.114 0.000 2.595 99 L HA 0.313 4.653 4.340 -0.001 0.000 0.259 99 L C -1.648 175.180 176.870 -0.071 0.000 1.033 99 L CA -0.265 54.522 54.840 -0.090 0.000 0.901 99 L CB 0.721 42.719 42.059 -0.103 0.000 1.151 99 L HN 0.101 nan 8.230 nan 0.000 0.453 100 H N 2.645 121.599 119.070 -0.194 0.000 3.179 100 H HA 0.166 4.722 4.556 -0.001 0.000 0.331 100 H C -0.585 174.593 175.328 -0.250 0.000 1.013 100 H CA -0.301 55.587 56.048 -0.266 0.000 1.430 100 H CB 1.954 31.582 29.762 -0.224 0.000 1.895 100 H HN 0.640 nan 8.280 nan 0.000 0.468 101 Q N 2.220 121.609 119.800 -0.686 0.000 2.187 101 Q HA -0.021 4.318 4.340 -0.001 0.000 0.199 101 Q C 1.536 177.246 176.000 -0.484 0.000 0.957 101 Q CA 1.885 57.312 55.803 -0.627 0.000 0.857 101 Q CB 0.257 28.355 28.738 -1.066 0.000 0.929 101 Q HN 0.781 nan 8.270 nan 0.000 0.453 102 T N 1.506 115.630 114.554 -0.716 0.000 2.594 102 T HA -0.224 4.125 4.350 -0.001 0.000 0.266 102 T C -1.041 173.614 174.700 -0.075 0.000 1.070 102 T CA 2.141 64.074 62.100 -0.278 0.000 1.166 102 T CB -1.358 67.308 68.868 -0.337 0.000 0.862 102 T HN 0.318 nan 8.240 nan 0.000 0.436 103 P HA -0.095 nan 4.420 nan 0.000 0.211 103 P C 1.760 179.090 177.300 0.049 0.000 1.181 103 P CA 0.663 63.769 63.100 0.010 0.000 0.929 103 P CB -0.376 31.328 31.700 0.006 0.000 0.789 104 V N -0.728 119.216 119.914 0.050 0.000 2.594 104 V HA -0.260 3.859 4.120 -0.001 0.000 0.253 104 V C 2.072 178.279 176.094 0.188 0.000 1.069 104 V CA 2.190 64.564 62.300 0.122 0.000 1.082 104 V CB -1.457 30.447 31.823 0.135 0.000 0.680 104 V HN 0.049 nan 8.190 nan 0.000 0.469 105 A N -0.106 122.827 122.820 0.189 0.000 1.858 105 A HA -0.263 4.057 4.320 -0.001 0.000 0.216 105 A C 2.215 179.953 177.584 0.256 0.000 1.190 105 A CA 2.171 54.375 52.037 0.279 0.000 0.617 105 A CB -0.582 18.641 19.000 0.371 0.000 0.827 105 A HN 0.578 nan 8.150 nan 0.000 0.443 106 K N -0.276 120.253 120.400 0.216 0.000 2.074 106 K HA -0.132 4.188 4.320 -0.001 0.000 0.209 106 K C 2.258 179.028 176.600 0.284 0.000 1.048 106 K CA 1.291 57.710 56.287 0.220 0.000 0.926 106 K CB -0.393 32.215 32.500 0.181 0.000 0.713 106 K HN 0.457 nan 8.250 nan 0.000 0.444 107 A N 0.984 123.972 122.820 0.281 0.000 1.940 107 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 107 A C 2.064 179.897 177.584 0.414 0.000 1.176 107 A CA 1.459 53.700 52.037 0.341 0.000 0.631 107 A CB -0.307 18.870 19.000 0.296 0.000 0.814 107 A HN 0.140 nan 8.150 nan 0.000 0.446 108 M N -0.752 119.086 119.600 0.396 0.000 2.236 108 M HA 0.060 4.540 4.480 -0.001 0.000 0.266 108 M C 2.465 179.115 176.300 0.583 0.000 1.070 108 M CA 1.227 56.812 55.300 0.477 0.000 1.137 108 M CB -1.522 31.345 32.600 0.445 0.000 1.378 108 M HN 0.460 nan 8.290 nan 0.000 0.426 109 A N -0.512 122.590 122.820 0.471 0.000 1.972 109 A HA -0.191 4.129 4.320 -0.001 0.000 0.219 109 A C 2.112 179.920 177.584 0.374 0.000 1.169 109 A CA 1.306 53.569 52.037 0.376 0.000 0.635 109 A CB -0.924 18.181 19.000 0.176 0.000 0.810 109 A HN 0.420 nan 8.150 nan 0.000 0.446 110 F N 0.264 120.365 119.950 0.252 0.000 2.149 110 F HA 0.029 4.555 4.527 -0.001 0.000 0.294 110 F C 1.869 177.800 175.800 0.217 0.000 1.095 110 F CA 1.303 59.420 58.000 0.196 0.000 1.276 110 F CB -0.160 38.934 39.000 0.157 0.000 1.023 110 F HN 0.104 nan 8.300 nan 0.000 0.480 111 L N -0.061 121.464 121.223 0.503 0.000 2.191 111 L HA -0.179 4.161 4.340 -0.001 0.000 0.212 111 L C 2.745 179.786 176.870 0.285 0.000 1.103 111 L CA 0.877 55.920 54.840 0.338 0.000 0.769 111 L CB -1.271 40.989 42.059 0.335 0.000 0.908 111 L HN 0.256 nan 8.230 nan 0.000 0.438 112 A N 0.367 123.467 122.820 0.467 0.000 1.873 112 A HA -0.271 4.048 4.320 -0.001 0.000 0.218 112 A C 1.987 179.689 177.584 0.197 0.000 1.193 112 A CA 2.294 54.580 52.037 0.414 0.000 0.629 112 A CB -0.555 18.729 19.000 0.473 0.000 0.826 112 A HN 0.349 nan 8.150 nan 0.000 0.447 113 D N -0.630 119.814 120.400 0.074 0.000 2.085 113 D HA -0.126 4.514 4.640 -0.001 0.000 0.199 113 D C 1.727 177.952 176.300 -0.125 0.000 0.981 113 D CA 1.357 55.321 54.000 -0.060 0.000 0.834 113 D CB -0.544 40.158 40.800 -0.163 0.000 0.992 113 D HN 0.499 nan 8.370 nan 0.000 0.457 114 D N -1.331 118.922 120.400 -0.245 0.000 2.221 114 D HA -0.161 4.479 4.640 -0.001 0.000 0.204 114 D C 1.276 177.604 176.300 0.048 0.000 0.982 114 D CA 0.798 54.691 54.000 -0.178 0.000 0.857 114 D CB 0.249 40.902 40.800 -0.244 0.000 0.934 114 D HN 0.215 nan 8.370 nan 0.000 0.475 115 F N -1.935 117.936 119.950 -0.132 0.000 2.300 115 F HA 0.104 4.630 4.527 -0.001 0.000 0.307 115 F C 1.495 177.220 175.800 -0.125 0.000 0.847 115 F CA -0.338 57.579 58.000 -0.140 0.000 1.076 115 F CB -0.390 38.527 39.000 -0.138 0.000 1.075 115 F HN -0.262 nan 8.300 nan 0.000 0.702 116 Y N 0.487 120.913 120.300 0.210 0.000 2.128 116 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 116 Y C 2.348 178.189 175.900 -0.097 0.000 1.154 116 Y CA 1.513 59.647 58.100 0.057 0.000 1.149 116 Y CB -0.388 38.109 38.460 0.062 0.000 0.976 116 Y HN 0.024 nan 8.280 nan 0.000 0.505 117 M N -0.756 118.889 119.600 0.074 0.000 2.446 117 M HA -0.050 4.430 4.480 -0.001 0.000 0.263 117 M C 1.662 177.913 176.300 -0.081 0.000 1.066 117 M CA 1.148 56.445 55.300 -0.005 0.000 1.087 117 M CB -1.212 31.390 32.600 0.004 0.000 1.406 117 M HN 0.316 nan 8.290 nan 0.000 0.459 118 G N -0.994 107.704 108.800 -0.169 0.000 3.690 118 G HA2 0.260 4.220 3.960 -0.001 0.000 0.283 118 G HA3 0.260 4.220 3.960 -0.001 0.000 0.283 118 G C 1.141 175.840 174.900 -0.334 0.000 1.057 118 G CA -0.205 44.763 45.100 -0.220 0.000 0.821 118 G HN 0.296 nan 8.290 nan 0.000 0.526 119 L N 2.035 123.054 121.223 -0.341 0.000 2.043 119 L HA -0.160 4.180 4.340 -0.001 0.000 0.212 119 L C 2.970 179.723 176.870 -0.196 0.000 1.075 119 L CA 2.775 57.409 54.840 -0.343 0.000 0.752 119 L CB -0.572 41.411 42.059 -0.127 0.000 0.891 119 L HN 0.318 nan 8.230 nan 0.000 0.432 120 S N -1.452 114.169 115.700 -0.131 0.000 2.383 120 S HA -0.291 4.179 4.470 -0.001 0.000 0.229 120 S C 1.839 176.385 174.600 -0.090 0.000 1.030 120 S CA 1.452 59.600 58.200 -0.087 0.000 1.002 120 S CB -0.685 62.474 63.200 -0.069 0.000 0.829 120 S HN 0.723 nan 8.310 nan 0.000 0.467 121 Q N 1.211 120.940 119.800 -0.119 0.000 2.083 121 Q HA 0.143 4.482 4.340 -0.001 0.000 0.198 121 Q C 2.681 178.623 176.000 -0.097 0.000 0.969 121 Q CA 1.254 56.996 55.803 -0.101 0.000 0.838 121 Q CB -0.549 28.122 28.738 -0.112 0.000 0.900 121 Q HN 0.747 nan 8.270 nan 0.000 0.436 122 A N 0.664 123.393 122.820 -0.151 0.000 1.865 122 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 122 A C 2.377 179.943 177.584 -0.030 0.000 1.191 122 A CA 1.555 53.539 52.037 -0.088 0.000 0.623 122 A CB -0.975 17.933 19.000 -0.154 0.000 0.826 122 A HN 0.210 nan 8.150 nan 0.000 0.444 123 V N 0.021 119.911 119.914 -0.040 0.000 2.380 123 V HA -0.285 3.834 4.120 -0.001 0.000 0.251 123 V C 2.404 178.487 176.094 -0.019 0.000 1.063 123 V CA 2.316 64.605 62.300 -0.018 0.000 1.055 123 V CB -0.840 30.970 31.823 -0.022 0.000 0.657 123 V HN 0.517 nan 8.190 nan 0.000 0.455 124 R N -0.388 120.094 120.500 -0.030 0.000 2.319 124 R HA 0.177 4.516 4.340 -0.001 0.000 0.204 124 R C 1.788 178.075 176.300 -0.021 0.000 0.954 124 R CA 0.629 56.714 56.100 -0.025 0.000 1.066 124 R CB -0.139 30.142 30.300 -0.030 0.000 0.991 124 R HN 0.645 nan 8.270 nan 0.000 0.486 125 G N 0.900 109.689 108.800 -0.018 0.000 2.212 125 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.266 125 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.266 125 G C 0.792 175.682 174.900 -0.017 0.000 0.978 125 G CA 0.573 45.664 45.100 -0.014 0.000 0.632 125 G HN 0.455 nan 8.290 nan 0.000 0.537 126 Q N -0.308 119.477 119.800 -0.025 0.000 2.436 126 Q HA 0.152 4.492 4.340 -0.001 0.000 0.209 126 Q C 1.111 177.095 176.000 -0.027 0.000 0.965 126 Q CA 1.267 57.054 55.803 -0.027 0.000 0.910 126 Q CB 0.255 28.972 28.738 -0.035 0.000 0.980 126 Q HN 0.552 nan 8.270 nan 0.000 0.491 127 K N 0.315 120.700 120.400 -0.025 0.000 2.502 127 K HA 0.340 4.660 4.320 -0.001 0.000 0.257 127 K C -1.527 175.107 176.600 0.055 0.000 0.938 127 K CA -0.431 55.850 56.287 -0.010 0.000 0.819 127 K CB 1.721 34.179 32.500 -0.070 0.000 1.333 127 K HN -0.036 nan 8.250 nan 0.000 0.434 128 N N 1.317 120.078 118.700 0.101 0.000 2.453 128 N HA 0.358 5.098 4.740 -0.001 0.000 0.290 128 N C -1.568 174.124 175.510 0.304 0.000 1.250 128 N CA -0.753 52.399 53.050 0.171 0.000 0.815 128 N CB 1.402 39.931 38.487 0.070 0.000 1.381 128 N HN 0.311 nan 8.380 nan 0.000 0.510 129 F N 1.480 121.509 119.950 0.132 0.000 2.404 129 F HA 0.286 4.814 4.527 0.000 0.000 0.345 129 F C 1.044 176.846 175.800 0.002 0.000 1.110 129 F CA 0.063 58.069 58.000 0.010 0.000 1.130 129 F CB 1.101 39.861 39.000 -0.400 0.000 1.129 129 F HN 0.454 nan 8.300 nan 0.000 0.500 130 K N 4.205 124.110 120.400 -0.825 0.000 2.312 130 K HA 0.467 4.786 4.320 -0.001 0.000 0.206 130 K C 0.608 176.650 176.600 -0.930 0.000 1.121 130 K CA 0.793 56.709 56.287 -0.618 0.000 0.923 130 K CB 0.078 32.426 32.500 -0.254 0.000 1.162 130 K HN 0.989 nan 8.250 nan 0.000 0.478 131 G N 1.435 109.646 108.800 -0.982 0.000 2.781 131 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.683 131 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.683 131 G C -0.020 174.781 174.900 -0.165 0.000 1.390 131 G CA 0.206 45.005 45.100 -0.501 0.000 0.850 131 G HN 0.400 nan 8.290 nan 0.000 0.557 132 Q N -1.203 118.482 119.800 -0.191 0.000 1.965 132 Q HA 0.201 4.540 4.340 -0.001 0.000 0.200 132 Q C 1.812 177.563 176.000 -0.414 0.000 0.981 132 Q CA 2.270 57.749 55.803 -0.540 0.000 0.834 132 Q CB -0.076 28.173 28.738 -0.815 0.000 0.900 132 Q HN 1.579 nan 8.270 nan 0.000 0.426 133 V N -0.779 118.898 119.914 -0.395 0.000 2.769 133 V HA 0.604 4.724 4.120 -0.001 0.000 0.312 133 V C -2.544 173.546 176.094 -0.006 0.000 1.058 133 V CA -2.261 59.849 62.300 -0.317 0.000 0.952 133 V CB 1.363 32.825 31.823 -0.602 0.000 1.019 133 V HN 0.189 nan 8.190 nan 0.000 0.445 134 P HA 0.276 nan 4.420 nan 0.000 0.274 134 P C -1.770 175.777 177.300 0.412 0.000 1.231 134 P CA 0.070 63.284 63.100 0.189 0.000 0.790 134 P CB 0.745 32.503 31.700 0.096 0.000 0.951 135 Y N 2.823 123.291 120.300 0.279 0.000 2.406 135 Y HA 0.459 5.008 4.550 -0.001 0.000 0.340 135 Y C -2.263 173.726 175.900 0.148 0.000 0.975 135 Y CA -2.303 55.952 58.100 0.259 0.000 1.056 135 Y CB 1.409 39.982 38.460 0.188 0.000 1.210 135 Y HN 0.308 nan 8.280 nan 0.000 0.448 136 P HA 0.344 nan 4.420 nan 0.000 0.280 136 P C -2.880 174.363 177.300 -0.095 0.000 1.244 136 P CA -1.263 61.490 63.100 -0.578 0.000 0.784 136 P CB 0.987 32.365 31.700 -0.536 0.000 0.913 137 P HA -0.052 nan 4.420 nan 0.000 0.269 137 P C 0.484 177.819 177.300 0.058 0.000 1.211 137 P CA -0.015 63.175 63.100 0.149 0.000 0.781 137 P CB 0.496 32.356 31.700 0.267 0.000 0.877 138 V N -0.616 119.327 119.914 0.049 0.000 3.102 138 V HA 0.038 4.158 4.120 -0.001 0.000 0.225 138 V C 0.741 176.849 176.094 0.023 0.000 1.301 138 V CA 0.799 63.115 62.300 0.027 0.000 1.308 138 V CB -0.555 31.278 31.823 0.018 0.000 1.129 138 V HN 0.475 nan 8.190 nan 0.000 0.502 139 T N 1.590 116.154 114.554 0.017 0.000 2.932 139 T HA 0.034 4.384 4.350 -0.001 0.000 0.312 139 T C 1.252 175.962 174.700 0.016 0.000 1.071 139 T CA 0.339 62.443 62.100 0.007 0.000 1.128 139 T CB 0.887 69.748 68.868 -0.013 0.000 0.984 139 T HN 0.329 nan 8.240 nan 0.000 0.549 140 R N 1.661 122.168 120.500 0.011 0.000 2.081 140 R HA -0.132 4.208 4.340 -0.001 0.000 0.235 140 R C 2.205 178.515 176.300 0.018 0.000 1.131 140 R CA 1.887 57.996 56.100 0.016 0.000 0.960 140 R CB -0.130 30.175 30.300 0.009 0.000 0.856 140 R HN 0.840 nan 8.270 nan 0.000 0.436 141 E N -0.015 120.187 120.200 0.003 0.000 2.110 141 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 141 E C 1.180 177.777 176.600 -0.005 0.000 0.988 141 E CA 1.578 57.975 56.400 -0.006 0.000 0.804 141 E CB 0.058 29.739 29.700 -0.030 0.000 0.745 141 E HN 0.347 nan 8.360 nan 0.000 0.458 142 D N 0.183 120.577 120.400 -0.010 0.000 2.084 142 D HA -0.125 4.514 4.640 -0.001 0.000 0.196 142 D C 1.697 178.048 176.300 0.086 0.000 0.985 142 D CA 0.762 54.755 54.000 -0.011 0.000 0.826 142 D CB -0.377 40.432 40.800 0.015 0.000 0.978 142 D HN 0.209 nan 8.370 nan 0.000 0.456 143 N N 0.640 119.410 118.700 0.116 0.000 2.084 143 N HA -0.119 4.620 4.740 -0.001 0.000 0.190 143 N C 2.037 177.624 175.510 0.128 0.000 1.030 143 N CA 0.388 53.536 53.050 0.163 0.000 0.849 143 N CB -0.224 38.324 38.487 0.100 0.000 1.012 143 N HN 0.167 nan 8.380 nan 0.000 0.423 144 L N 0.775 122.044 121.223 0.076 0.000 2.079 144 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 144 L C 2.430 179.327 176.870 0.045 0.000 1.081 144 L CA 1.523 56.393 54.840 0.050 0.000 0.752 144 L CB -0.515 41.567 42.059 0.037 0.000 0.896 144 L HN 0.239 nan 8.230 nan 0.000 0.433 145 Y N 0.024 120.261 120.300 -0.104 0.000 2.128 145 Y HA -0.320 4.230 4.550 0.000 0.000 0.284 145 Y C 2.114 177.925 175.900 -0.149 0.000 1.154 145 Y CA 1.942 59.931 58.100 -0.184 0.000 1.149 145 Y CB -0.573 37.675 38.460 -0.354 0.000 0.976 145 Y HN 0.077 nan 8.280 nan 0.000 0.505 146 F N 0.884 120.718 119.950 -0.193 0.000 2.098 146 F HA -0.086 4.441 4.527 -0.001 0.000 0.294 146 F C 2.374 177.873 175.800 -0.501 0.000 1.107 146 F CA 1.548 59.299 58.000 -0.414 0.000 1.234 146 F CB -0.936 37.930 39.000 -0.224 0.000 1.002 146 F HN -0.006 nan 8.300 nan 0.000 0.472 147 E N 0.379 120.523 120.200 -0.092 0.000 2.333 147 E HA -0.242 4.107 4.350 -0.001 0.000 0.200 147 E C 1.972 178.557 176.600 -0.026 0.000 1.010 147 E CA 0.950 57.308 56.400 -0.070 0.000 0.841 147 E CB -0.463 29.247 29.700 0.018 0.000 0.757 147 E HN 0.575 nan 8.360 nan 0.000 0.508 148 E N 0.272 120.441 120.200 -0.052 0.000 2.230 148 E HA -0.048 4.302 4.350 -0.001 0.000 0.192 148 E C 2.067 178.660 176.600 -0.011 0.000 0.987 148 E CA 0.124 56.510 56.400 -0.025 0.000 0.841 148 E CB 0.178 29.859 29.700 -0.032 0.000 0.783 148 E HN 0.235 nan 8.360 nan 0.000 0.481 149 I N 0.211 120.752 120.570 -0.048 0.000 2.206 149 I HA -0.219 3.951 4.170 -0.001 0.000 0.239 149 I C 2.239 178.464 176.117 0.181 0.000 1.078 149 I CA 0.974 62.298 61.300 0.040 0.000 1.367 149 I CB -0.512 37.508 38.000 0.034 0.000 1.078 149 I HN 0.195 nan 8.210 nan 0.000 0.413 150 H N 0.772 119.889 119.070 0.078 0.000 2.357 150 H HA -0.238 4.317 4.556 -0.000 0.000 0.296 150 H C 2.415 177.769 175.328 0.044 0.000 1.108 150 H CA 1.612 57.706 56.048 0.076 0.000 1.273 150 H CB -0.176 29.634 29.762 0.081 0.000 1.367 150 H HN 0.348 nan 8.280 nan 0.000 0.498 151 R N 0.820 121.415 120.500 0.159 0.000 2.115 151 R HA -0.040 4.299 4.340 -0.001 0.000 0.230 151 R C 1.869 178.191 176.300 0.037 0.000 1.111 151 R CA 1.555 57.696 56.100 0.069 0.000 0.976 151 R CB -0.269 30.053 30.300 0.038 0.000 0.870 151 R HN 0.002 nan 8.270 nan 0.000 0.445 152 S N 1.528 117.261 115.700 0.054 0.000 2.547 152 S HA -0.044 4.426 4.470 -0.001 0.000 0.235 152 S C 0.401 175.018 174.600 0.028 0.000 0.980 152 S CA 1.037 59.261 58.200 0.040 0.000 0.941 152 S CB -0.213 63.025 63.200 0.063 0.000 0.763 152 S HN 0.665 nan 8.310 nan 0.000 0.532 153 N N -0.546 118.182 118.700 0.047 0.000 2.547 153 N HA 0.287 5.027 4.740 -0.001 0.000 0.285 153 N C -0.051 175.488 175.510 0.047 0.000 1.600 153 N CA 0.069 53.154 53.050 0.059 0.000 0.872 153 N CB -0.084 38.475 38.487 0.119 0.000 1.412 153 N HN 0.081 nan 8.380 nan 0.000 0.489 154 A N 0.345 123.149 122.820 -0.026 0.000 2.303 154 A HA 0.094 4.414 4.320 -0.001 0.000 0.217 154 A C 1.934 179.410 177.584 -0.180 0.000 1.205 154 A CA 0.116 52.108 52.037 -0.075 0.000 0.875 154 A CB -0.125 18.841 19.000 -0.057 0.000 0.910 154 A HN 0.317 nan 8.150 nan 0.000 0.501 155 K N -0.280 119.961 120.400 -0.264 0.000 2.127 155 K HA -0.197 4.123 4.320 -0.001 0.000 0.208 155 K C 1.158 177.421 176.600 -0.562 0.000 1.047 155 K CA 2.053 58.069 56.287 -0.452 0.000 0.927 155 K CB -0.329 31.793 32.500 -0.630 0.000 0.716 155 K HN 0.500 nan 8.250 nan 0.000 0.450 156 F N -0.047 119.795 119.950 -0.179 0.000 2.416 156 F HA 0.075 4.601 4.527 -0.001 0.000 0.296 156 F C 2.367 177.906 175.800 -0.436 0.000 1.099 156 F CA 0.376 58.218 58.000 -0.262 0.000 1.427 156 F CB -0.018 39.001 39.000 0.033 0.000 1.079 156 F HN 0.108 nan 8.300 nan 0.000 0.536 157 A N 0.489 123.028 122.820 -0.468 0.000 1.929 157 A HA -0.059 4.260 4.320 -0.001 0.000 0.216 157 A C 2.137 179.575 177.584 -0.244 0.000 1.176 157 A CA 1.111 52.839 52.037 -0.515 0.000 0.628 157 A CB -0.819 17.919 19.000 -0.438 0.000 0.816 157 A HN 0.359 nan 8.150 nan 0.000 0.444 158 I N -1.037 119.399 120.570 -0.223 0.000 2.163 158 I HA -0.271 3.899 4.170 -0.001 0.000 0.240 158 I C 2.760 178.771 176.117 -0.177 0.000 1.081 158 I CA 1.637 62.828 61.300 -0.181 0.000 1.353 158 I CB -0.352 37.533 38.000 -0.191 0.000 1.054 158 I HN 0.304 nan 8.210 nan 0.000 0.407 159 Q N 0.690 120.352 119.800 -0.230 0.000 2.077 159 Q HA -0.255 4.084 4.340 -0.001 0.000 0.206 159 Q C 2.063 178.008 176.000 -0.091 0.000 0.989 159 Q CA 1.917 57.575 55.803 -0.241 0.000 0.853 159 Q CB -0.474 27.973 28.738 -0.484 0.000 0.907 159 Q HN 0.375 nan 8.270 nan 0.000 0.418 160 L N -0.601 120.615 121.223 -0.011 0.000 2.093 160 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 160 L C 1.879 178.789 176.870 0.067 0.000 1.085 160 L CA 1.488 56.414 54.840 0.143 0.000 0.755 160 L CB -0.493 41.681 42.059 0.191 0.000 0.904 160 L HN 0.316 nan 8.230 nan 0.000 0.435 161 L N -1.325 119.899 121.223 0.002 0.000 1.994 161 L HA -0.234 4.106 4.340 -0.001 0.000 0.208 161 L C 2.458 179.362 176.870 0.058 0.000 1.071 161 L CA 1.406 56.251 54.840 0.008 0.000 0.745 161 L CB -0.513 41.526 42.059 -0.033 0.000 0.892 161 L HN 0.246 nan 8.230 nan 0.000 0.431 162 L N -0.664 120.564 121.223 0.007 0.000 2.129 162 L HA -0.250 4.089 4.340 -0.001 0.000 0.212 162 L C 2.350 179.254 176.870 0.056 0.000 1.087 162 L CA 1.391 56.229 54.840 -0.004 0.000 0.757 162 L CB -0.546 41.376 42.059 -0.229 0.000 0.896 162 L HN 0.354 nan 8.230 nan 0.000 0.434 163 E N -0.712 119.527 120.200 0.065 0.000 2.190 163 E HA -0.083 4.267 4.350 -0.001 0.000 0.191 163 E C 1.523 178.182 176.600 0.098 0.000 0.978 163 E CA 0.556 57.011 56.400 0.091 0.000 0.839 163 E CB 0.275 30.052 29.700 0.127 0.000 0.787 163 E HN 0.382 nan 8.360 nan 0.000 0.473 164 E N -0.128 120.131 120.200 0.097 0.000 2.539 164 E HA 0.187 4.536 4.350 -0.001 0.000 0.215 164 E C -0.064 176.581 176.600 0.076 0.000 0.965 164 E CA -0.059 56.389 56.400 0.080 0.000 1.019 164 E CB 0.963 30.700 29.700 0.062 0.000 1.059 164 E HN 0.043 nan 8.360 nan 0.000 0.496 165 A N 2.022 124.900 122.820 0.098 0.000 2.491 165 A HA 0.111 4.430 4.320 -0.001 0.000 0.261 165 A C 0.118 177.750 177.584 0.081 0.000 1.101 165 A CA 0.195 52.262 52.037 0.049 0.000 0.772 165 A CB -0.123 18.884 19.000 0.011 0.000 1.043 165 A HN -0.082 nan 8.150 nan 0.000 0.501 166 K N 3.247 123.647 120.400 0.001 0.000 2.266 166 K HA 0.430 4.750 4.320 -0.001 0.000 0.274 166 K C -0.384 176.167 176.600 -0.081 0.000 1.090 166 K CA 0.019 56.316 56.287 0.016 0.000 0.925 166 K CB 0.628 33.136 32.500 0.013 0.000 1.225 166 K HN 0.694 nan 8.250 nan 0.000 0.458 167 L N 2.196 123.344 121.223 -0.124 0.000 3.229 167 L HA 0.097 4.436 4.340 -0.001 0.000 0.286 167 L C -0.418 176.415 176.870 -0.060 0.000 1.239 167 L CA -0.475 54.208 54.840 -0.261 0.000 1.035 167 L CB 0.175 41.762 42.059 -0.787 0.000 1.408 167 L HN 0.612 nan 8.230 nan 0.000 0.593 168 D N 0.056 120.501 120.400 0.075 0.000 2.493 168 D HA 0.299 4.938 4.640 -0.001 0.000 0.240 168 D C 1.406 177.729 176.300 0.039 0.000 1.142 168 D CA 0.757 54.817 54.000 0.101 0.000 0.872 168 D CB 0.825 41.681 40.800 0.094 0.000 1.173 168 D HN 0.221 nan 8.370 nan 0.000 0.467 169 G N 1.158 109.982 108.800 0.040 0.000 2.205 169 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.261 169 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.261 169 G C 0.281 175.178 174.900 -0.006 0.000 0.980 169 G CA 0.127 45.236 45.100 0.015 0.000 0.632 169 G HN 0.674 nan 8.290 nan 0.000 0.533 170 V N 1.443 121.342 119.914 -0.024 0.000 2.488 170 V HA 0.513 4.633 4.120 -0.001 0.000 0.277 170 V C 1.190 177.259 176.094 -0.041 0.000 1.046 170 V CA 1.045 63.311 62.300 -0.057 0.000 0.986 170 V CB 1.451 33.199 31.823 -0.125 0.000 0.989 170 V HN 0.541 nan 8.190 nan 0.000 0.475 171 K N 5.271 125.649 120.400 -0.035 0.000 2.267 171 K HA 0.269 4.589 4.320 -0.001 0.000 0.213 171 K C 0.422 177.001 176.600 -0.035 0.000 1.060 171 K CA 0.847 57.120 56.287 -0.023 0.000 0.935 171 K CB 0.342 32.834 32.500 -0.014 0.000 1.096 171 K HN 0.460 nan 8.250 nan 0.000 0.468 172 K N 1.215 121.590 120.400 -0.041 0.000 2.265 172 K HA 0.285 4.604 4.320 -0.001 0.000 0.267 172 K C -0.870 175.689 176.600 -0.068 0.000 0.994 172 K CA -0.453 55.805 56.287 -0.048 0.000 0.860 172 K CB 1.622 34.100 32.500 -0.037 0.000 1.099 172 K HN 0.249 nan 8.250 nan 0.000 0.448 173 M N 3.977 123.526 119.600 -0.084 0.000 2.598 173 M HA 0.450 4.930 4.480 -0.001 0.000 0.317 173 M C -1.349 174.876 176.300 -0.125 0.000 1.179 173 M CA -0.920 54.312 55.300 -0.114 0.000 0.936 173 M CB 1.186 33.703 32.600 -0.138 0.000 1.713 173 M HN 0.428 nan 8.290 nan 0.000 0.460 174 I N 2.777 123.249 120.570 -0.163 0.000 2.378 174 I HA 0.321 4.491 4.170 -0.001 0.000 0.291 174 I C -0.914 175.032 176.117 -0.284 0.000 0.992 174 I CA -0.315 60.862 61.300 -0.204 0.000 1.154 174 I CB 1.490 39.360 38.000 -0.216 0.000 1.315 174 I HN 0.619 nan 8.210 nan 0.000 0.448 175 D N 6.518 126.760 120.400 -0.264 0.000 2.427 175 D HA 0.273 4.912 4.640 -0.001 0.000 0.226 175 D C -0.734 175.364 176.300 -0.337 0.000 1.076 175 D CA -0.314 53.518 54.000 -0.280 0.000 0.849 175 D CB 1.437 42.129 40.800 -0.180 0.000 1.052 175 D HN 0.105 nan 8.370 nan 0.000 0.515 176 V N 3.520 123.137 119.914 -0.496 0.000 2.427 176 V HA 0.445 4.565 4.120 -0.001 0.000 0.268 176 V C 1.473 177.410 176.094 -0.262 0.000 1.046 176 V CA 0.074 62.061 62.300 -0.523 0.000 0.970 176 V CB 0.762 32.054 31.823 -0.885 0.000 1.001 176 V HN 0.862 nan 8.190 nan 0.000 0.476 177 G N 4.297 112.987 108.800 -0.183 0.000 2.272 177 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.280 177 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.280 177 G C 0.947 175.825 174.900 -0.038 0.000 1.067 177 G CA 0.312 45.371 45.100 -0.068 0.000 0.902 177 G HN 1.264 nan 8.290 nan 0.000 0.500 178 G N -0.525 108.233 108.800 -0.070 0.000 2.470 178 G HA2 0.433 4.393 3.960 -0.001 0.000 0.220 178 G HA3 0.433 4.393 3.960 -0.001 0.000 0.220 178 G C 1.713 176.615 174.900 0.004 0.000 1.121 178 G CA 1.598 46.667 45.100 -0.052 0.000 0.766 178 G HN 2.291 nan 8.290 nan 0.000 0.553 179 G N -0.281 108.546 108.800 0.045 0.000 2.542 179 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.235 179 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.235 179 G C 0.881 175.812 174.900 0.051 0.000 1.286 179 G CA -0.009 45.148 45.100 0.095 0.000 0.904 179 G HN 0.602 nan 8.290 nan 0.000 0.577 180 I N 1.570 122.171 120.570 0.053 0.000 2.916 180 I HA 0.271 4.440 4.170 -0.001 0.000 0.267 180 I C 2.090 178.212 176.117 0.008 0.000 1.263 180 I CA 2.125 63.441 61.300 0.027 0.000 1.471 180 I CB -0.351 37.663 38.000 0.024 0.000 1.089 180 I HN 2.170 nan 8.210 nan 0.000 0.468 181 G N 0.035 108.837 108.800 0.002 0.000 2.184 181 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.206 181 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.206 181 G C 0.587 175.476 174.900 -0.017 0.000 0.995 181 G CA 0.349 45.441 45.100 -0.013 0.000 0.651 181 G HN 0.347 nan 8.290 nan 0.000 0.511 182 D N 0.497 120.889 120.400 -0.014 0.000 2.158 182 D HA -0.050 4.590 4.640 -0.001 0.000 0.197 182 D C 2.546 178.824 176.300 -0.037 0.000 0.995 182 D CA 1.365 55.350 54.000 -0.025 0.000 0.846 182 D CB -0.114 40.670 40.800 -0.026 0.000 0.941 182 D HN 0.594 nan 8.370 nan 0.000 0.456 183 I N -0.042 120.504 120.570 -0.041 0.000 2.193 183 I HA -0.207 3.963 4.170 -0.001 0.000 0.240 183 I C 2.326 178.414 176.117 -0.048 0.000 1.084 183 I CA 0.726 61.992 61.300 -0.056 0.000 1.365 183 I CB -0.168 37.794 38.000 -0.062 0.000 1.064 183 I HN -0.115 nan 8.210 nan 0.000 0.410 184 S N 0.705 116.378 115.700 -0.045 0.000 2.382 184 S HA -0.164 4.306 4.470 -0.001 0.000 0.228 184 S C 2.226 176.818 174.600 -0.013 0.000 1.027 184 S CA 1.253 59.429 58.200 -0.040 0.000 0.991 184 S CB -0.348 62.822 63.200 -0.051 0.000 0.823 184 S HN 0.520 nan 8.310 nan 0.000 0.469 185 A N 1.925 124.737 122.820 -0.013 0.000 1.859 185 A HA -0.059 4.260 4.320 -0.001 0.000 0.217 185 A C 2.416 180.014 177.584 0.023 0.000 1.198 185 A CA 2.023 54.062 52.037 0.003 0.000 0.629 185 A CB -1.426 17.570 19.000 -0.007 0.000 0.830 185 A HN 0.550 nan 8.150 nan 0.000 0.446 186 A N -0.668 122.153 122.820 0.002 0.000 1.927 186 A HA -0.242 4.077 4.320 -0.001 0.000 0.220 186 A C 2.297 179.913 177.584 0.053 0.000 1.185 186 A CA 2.255 54.292 52.037 0.001 0.000 0.639 186 A CB -0.644 18.309 19.000 -0.078 0.000 0.820 186 A HN 0.598 nan 8.150 nan 0.000 0.451 187 M N -1.228 118.411 119.600 0.065 0.000 2.132 187 M HA -0.085 4.394 4.480 -0.001 0.000 0.263 187 M C 1.905 178.373 176.300 0.280 0.000 1.065 187 M CA 0.896 56.317 55.300 0.202 0.000 1.122 187 M CB -0.432 32.234 32.600 0.110 0.000 1.365 187 M HN 0.274 nan 8.290 nan 0.000 0.411 188 L N 0.750 122.063 121.223 0.150 0.000 2.081 188 L HA -0.212 4.128 4.340 -0.001 0.000 0.212 188 L C 2.240 179.190 176.870 0.133 0.000 1.080 188 L CA 1.936 56.852 54.840 0.126 0.000 0.754 188 L CB -1.209 40.886 42.059 0.060 0.000 0.893 188 L HN 0.184 nan 8.230 nan 0.000 0.433 189 K N -1.589 118.898 120.400 0.144 0.000 2.283 189 K HA -0.048 4.271 4.320 -0.001 0.000 0.202 189 K C 1.921 178.549 176.600 0.047 0.000 1.048 189 K CA 0.887 57.239 56.287 0.108 0.000 0.948 189 K CB -0.167 32.422 32.500 0.148 0.000 0.742 189 K HN 0.481 nan 8.250 nan 0.000 0.458 190 H N -2.267 116.779 119.070 -0.040 0.000 2.648 190 H HA 0.179 4.734 4.556 -0.001 0.000 0.265 190 H C -0.464 174.574 175.328 -0.484 0.000 0.961 190 H CA 0.130 56.036 56.048 -0.236 0.000 1.185 190 H CB 0.574 30.172 29.762 -0.273 0.000 1.449 190 H HN 0.006 nan 8.280 nan 0.000 0.523 191 F N 0.770 120.767 119.950 0.078 0.000 2.564 191 F HA 0.287 4.813 4.527 -0.001 0.000 0.361 191 F C -1.910 173.896 175.800 0.009 0.000 1.161 191 F CA -2.189 55.830 58.000 0.032 0.000 1.198 191 F CB 1.559 40.573 39.000 0.024 0.000 1.424 191 F HN -0.132 nan 8.300 nan 0.000 0.517 192 P HA -0.221 nan 4.420 nan 0.000 0.218 192 P C 0.899 178.236 177.300 0.061 0.000 1.147 192 P CA 1.649 64.778 63.100 0.048 0.000 0.827 192 P CB 0.260 31.963 31.700 0.005 0.000 0.778 193 E N -1.934 118.320 120.200 0.089 0.000 2.476 193 E HA 0.058 4.408 4.350 -0.001 0.000 0.199 193 E C 0.486 177.117 176.600 0.051 0.000 1.021 193 E CA -0.410 56.026 56.400 0.060 0.000 0.907 193 E CB -0.012 29.720 29.700 0.053 0.000 0.974 193 E HN 0.146 nan 8.360 nan 0.000 0.489 194 L N 1.843 123.112 121.223 0.077 0.000 2.452 194 L HA 0.144 4.484 4.340 -0.001 0.000 0.267 194 L C -0.303 176.574 176.870 0.012 0.000 1.188 194 L CA 0.660 55.518 54.840 0.029 0.000 0.821 194 L CB 0.827 42.905 42.059 0.032 0.000 1.102 194 L HN -0.157 nan 8.230 nan 0.000 0.470 195 D N 2.263 122.652 120.400 -0.017 0.000 2.855 195 D HA 0.215 4.855 4.640 -0.001 0.000 0.241 195 D C -1.756 174.519 176.300 -0.042 0.000 1.277 195 D CA -0.221 53.766 54.000 -0.021 0.000 0.918 195 D CB 1.852 42.640 40.800 -0.019 0.000 1.462 195 D HN 0.491 nan 8.370 nan 0.000 0.559 196 S N 2.273 117.947 115.700 -0.043 0.000 2.454 196 S HA 0.569 5.038 4.470 -0.001 0.000 0.306 196 S C -0.784 173.779 174.600 -0.062 0.000 1.100 196 S CA -0.301 57.860 58.200 -0.064 0.000 1.087 196 S CB 1.192 64.351 63.200 -0.068 0.000 1.019 196 S HN 0.372 nan 8.310 nan 0.000 0.480 197 T N 5.784 120.292 114.554 -0.077 0.000 2.821 197 T HA 0.425 4.775 4.350 -0.001 0.000 0.307 197 T C -0.118 174.523 174.700 -0.098 0.000 1.034 197 T CA -0.306 61.751 62.100 -0.072 0.000 0.953 197 T CB 0.057 68.886 68.868 -0.064 0.000 0.968 197 T HN 0.569 nan 8.240 nan 0.000 0.462 198 I N 4.373 124.893 120.570 -0.084 0.000 2.379 198 I HA 0.230 4.400 4.170 -0.001 0.000 0.290 198 I C 0.227 176.285 176.117 -0.098 0.000 1.063 198 I CA -0.530 60.711 61.300 -0.098 0.000 1.351 198 I CB 0.589 38.548 38.000 -0.068 0.000 1.410 198 I HN 0.351 nan 8.210 nan 0.000 0.505 199 L N 7.138 128.274 121.223 -0.145 0.000 2.319 199 L HA 0.387 4.727 4.340 -0.001 0.000 0.280 199 L C -0.086 176.727 176.870 -0.096 0.000 1.099 199 L CA 0.122 54.882 54.840 -0.132 0.000 0.828 199 L CB 0.479 42.404 42.059 -0.222 0.000 1.150 199 L HN 0.745 nan 8.230 nan 0.000 0.442 200 N N 1.829 120.499 118.700 -0.051 0.000 3.046 200 N HA 0.394 5.133 4.740 -0.001 0.000 0.243 200 N C -1.140 174.368 175.510 -0.004 0.000 1.452 200 N CA -0.907 52.129 53.050 -0.022 0.000 0.882 200 N CB 1.417 39.898 38.487 -0.009 0.000 1.425 200 N HN 0.362 nan 8.380 nan 0.000 0.517 201 L N 1.987 123.215 121.223 0.008 0.000 2.514 201 L HA 0.107 4.447 4.340 -0.001 0.000 0.280 201 L C -1.468 175.409 176.870 0.012 0.000 1.223 201 L CA -0.957 53.889 54.840 0.009 0.000 0.864 201 L CB 0.201 42.262 42.059 0.004 0.000 1.118 201 L HN 0.603 nan 8.230 nan 0.000 0.494 202 P HA -0.188 nan 4.420 nan 0.000 0.215 202 P C 1.304 178.612 177.300 0.014 0.000 1.163 202 P CA 1.539 64.645 63.100 0.012 0.000 0.894 202 P CB 0.093 31.800 31.700 0.012 0.000 0.791 203 G N -1.382 107.429 108.800 0.018 0.000 2.653 203 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.212 203 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.212 203 G C 1.217 176.134 174.900 0.029 0.000 1.138 203 G CA 0.725 45.839 45.100 0.023 0.000 0.782 203 G HN 0.386 nan 8.290 nan 0.000 0.535 204 A N 0.109 122.945 122.820 0.027 0.000 2.192 204 A HA 0.352 4.671 4.320 -0.001 0.000 0.208 204 A C 2.117 179.711 177.584 0.017 0.000 1.220 204 A CA 0.044 52.099 52.037 0.029 0.000 0.900 204 A CB 0.128 19.151 19.000 0.037 0.000 0.937 204 A HN 0.177 nan 8.150 nan 0.000 0.487 205 I N 1.550 122.126 120.570 0.010 0.000 2.113 205 I HA -0.279 3.890 4.170 -0.001 0.000 0.242 205 I C 1.696 177.814 176.117 0.003 0.000 1.064 205 I CA 1.862 63.163 61.300 0.003 0.000 1.320 205 I CB -1.514 36.487 38.000 0.001 0.000 1.028 205 I HN 0.260 nan 8.210 nan 0.000 0.406 206 D N 0.813 121.216 120.400 0.005 0.000 2.123 206 D HA -0.141 4.498 4.640 -0.001 0.000 0.196 206 D C 2.479 178.781 176.300 0.004 0.000 0.992 206 D CA 0.946 54.949 54.000 0.004 0.000 0.833 206 D CB -0.298 40.504 40.800 0.005 0.000 0.954 206 D HN 0.321 nan 8.370 nan 0.000 0.455 207 L N 0.111 121.339 121.223 0.008 0.000 2.046 207 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 207 L C 2.530 179.403 176.870 0.005 0.000 1.077 207 L CA 0.600 55.446 54.840 0.009 0.000 0.747 207 L CB -0.370 41.699 42.059 0.017 0.000 0.896 207 L HN -0.039 nan 8.230 nan 0.000 0.432 208 V N 0.101 120.017 119.914 0.004 0.000 2.270 208 V HA -0.246 3.874 4.120 -0.001 0.000 0.245 208 V C 2.188 178.279 176.094 -0.005 0.000 1.043 208 V CA 1.773 64.073 62.300 -0.001 0.000 1.014 208 V CB -0.568 31.252 31.823 -0.005 0.000 0.645 208 V HN 0.493 nan 8.190 nan 0.000 0.447 209 N N -0.032 118.665 118.700 -0.005 0.000 2.289 209 N HA -0.155 4.585 4.740 -0.001 0.000 0.184 209 N C 1.765 177.271 175.510 -0.006 0.000 1.016 209 N CA 1.168 54.214 53.050 -0.006 0.000 0.872 209 N CB -0.136 38.348 38.487 -0.006 0.000 0.973 209 N HN 0.623 nan 8.380 nan 0.000 0.433 210 E N 0.354 120.552 120.200 -0.004 0.000 2.152 210 E HA -0.086 4.264 4.350 -0.001 0.000 0.192 210 E C 1.522 178.118 176.600 -0.006 0.000 0.983 210 E CA 0.426 56.823 56.400 -0.005 0.000 0.818 210 E CB -0.002 29.696 29.700 -0.003 0.000 0.758 210 E HN 0.262 nan 8.360 nan 0.000 0.467 211 N N 1.203 119.899 118.700 -0.006 0.000 2.058 211 N HA -0.157 4.583 4.740 -0.001 0.000 0.191 211 N C 1.742 177.246 175.510 -0.009 0.000 1.037 211 N CA 1.704 54.749 53.050 -0.008 0.000 0.848 211 N CB -0.255 38.228 38.487 -0.007 0.000 1.021 211 N HN 0.124 nan 8.380 nan 0.000 0.422 212 A N 0.358 123.173 122.820 -0.009 0.000 1.927 212 A HA -0.144 4.176 4.320 -0.001 0.000 0.220 212 A C 2.349 179.928 177.584 -0.008 0.000 1.185 212 A CA 2.410 54.442 52.037 -0.009 0.000 0.639 212 A CB -1.374 17.620 19.000 -0.009 0.000 0.820 212 A HN 0.491 nan 8.150 nan 0.000 0.451 213 A N -0.599 122.216 122.820 -0.008 0.000 1.873 213 A HA -0.140 4.179 4.320 -0.001 0.000 0.215 213 A C 1.912 179.491 177.584 -0.009 0.000 1.186 213 A CA 1.634 53.667 52.037 -0.008 0.000 0.616 213 A CB -0.550 18.446 19.000 -0.007 0.000 0.823 213 A HN 0.632 nan 8.150 nan 0.000 0.442 214 E N -0.087 120.107 120.200 -0.010 0.000 2.085 214 E HA -0.183 4.167 4.350 -0.001 0.000 0.194 214 E C 1.518 178.111 176.600 -0.012 0.000 0.994 214 E CA 1.458 57.851 56.400 -0.012 0.000 0.801 214 E CB -0.136 29.555 29.700 -0.014 0.000 0.743 214 E HN 0.541 nan 8.360 nan 0.000 0.453 215 K N -0.318 120.075 120.400 -0.011 0.000 2.505 215 K HA 0.077 4.396 4.320 -0.001 0.000 0.192 215 K C 0.647 177.244 176.600 -0.006 0.000 1.025 215 K CA 0.376 56.658 56.287 -0.009 0.000 1.086 215 K CB 0.471 32.966 32.500 -0.008 0.000 0.840 215 K HN 0.227 nan 8.250 nan 0.000 0.514 216 G N 1.712 110.508 108.800 -0.007 0.000 2.305 216 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.287 216 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.287 216 G C 0.393 175.291 174.900 -0.004 0.000 1.036 216 G CA 0.589 45.685 45.100 -0.006 0.000 0.887 216 G HN 0.354 nan 8.290 nan 0.000 0.505 217 V N -4.607 115.305 119.914 -0.003 0.000 3.017 217 V HA 0.762 4.882 4.120 -0.001 0.000 0.354 217 V C 1.767 177.859 176.094 -0.004 0.000 1.389 217 V CA 0.648 62.947 62.300 -0.001 0.000 1.163 217 V CB -0.058 31.767 31.823 0.003 0.000 1.178 217 V HN 1.175 nan 8.190 nan 0.000 0.547 218 A N 2.143 124.960 122.820 -0.005 0.000 1.948 218 A HA -0.246 4.074 4.320 -0.001 0.000 0.220 218 A C 1.732 179.312 177.584 -0.007 0.000 1.177 218 A CA 2.464 54.497 52.037 -0.007 0.000 0.636 218 A CB -0.656 18.340 19.000 -0.006 0.000 0.815 218 A HN 0.883 nan 8.150 nan 0.000 0.449 219 D N -1.852 118.545 120.400 -0.006 0.000 2.363 219 D HA -0.024 4.616 4.640 -0.001 0.000 0.220 219 D C 1.559 177.856 176.300 -0.006 0.000 0.994 219 D CA 0.773 54.770 54.000 -0.006 0.000 0.890 219 D CB -0.057 40.740 40.800 -0.004 0.000 0.906 219 D HN 0.514 nan 8.370 nan 0.000 0.530 220 R N -1.311 119.186 120.500 -0.005 0.000 2.517 220 R HA 0.358 4.697 4.340 -0.001 0.000 0.265 220 R C 0.041 176.335 176.300 -0.011 0.000 0.921 220 R CA -0.251 55.846 56.100 -0.005 0.000 1.054 220 R CB 0.711 31.013 30.300 0.003 0.000 1.340 220 R HN 0.196 nan 8.270 nan 0.000 0.551 221 M N 1.701 121.293 119.600 -0.012 0.000 2.464 221 M HA 0.442 4.922 4.480 -0.001 0.000 0.308 221 M C -1.519 174.769 176.300 -0.019 0.000 1.127 221 M CA -0.648 54.641 55.300 -0.019 0.000 0.913 221 M CB 1.839 34.429 32.600 -0.016 0.000 1.689 221 M HN -0.045 nan 8.290 nan 0.000 0.445 222 R N 2.570 123.055 120.500 -0.025 0.000 2.692 222 R HA 0.724 5.064 4.340 -0.001 0.000 0.269 222 R C -1.213 175.070 176.300 -0.027 0.000 1.030 222 R CA -1.027 55.059 56.100 -0.022 0.000 0.882 222 R CB 1.025 31.314 30.300 -0.019 0.000 1.250 222 R HN 0.759 nan 8.270 nan 0.000 0.465 223 G N 1.161 109.948 108.800 -0.021 0.000 2.477 223 G HA2 0.654 4.614 3.960 -0.001 0.000 0.304 223 G HA3 0.654 4.614 3.960 -0.001 0.000 0.304 223 G C -0.931 173.956 174.900 -0.022 0.000 1.175 223 G CA -0.961 44.126 45.100 -0.023 0.000 0.907 223 G HN 0.659 nan 8.290 nan 0.000 0.509 224 I N -0.219 120.336 120.570 -0.024 0.000 2.731 224 I HA 0.525 4.695 4.170 -0.001 0.000 0.289 224 I C -0.443 175.665 176.117 -0.015 0.000 1.399 224 I CA -0.957 60.332 61.300 -0.019 0.000 1.048 224 I CB 1.749 39.734 38.000 -0.024 0.000 1.345 224 I HN 0.699 nan 8.210 nan 0.000 0.425 225 A N 7.307 130.125 122.820 -0.004 0.000 2.310 225 A HA 0.691 5.011 4.320 -0.001 0.000 0.300 225 A C -1.070 176.522 177.584 0.013 0.000 1.269 225 A CA -0.169 51.870 52.037 0.004 0.000 0.909 225 A CB 0.327 19.333 19.000 0.009 0.000 1.144 225 A HN 0.499 nan 8.150 nan 0.000 0.540 226 V N 3.185 123.108 119.914 0.015 0.000 2.697 226 V HA 0.131 4.251 4.120 -0.001 0.000 0.300 226 V C -0.786 175.339 176.094 0.052 0.000 1.115 226 V CA -0.798 61.526 62.300 0.040 0.000 0.912 226 V CB 2.032 33.882 31.823 0.045 0.000 1.024 226 V HN 0.974 nan 8.190 nan 0.000 0.431 227 D N 3.483 123.930 120.400 0.080 0.000 2.363 227 D HA 0.164 4.803 4.640 -0.001 0.000 0.263 227 D C 1.564 177.939 176.300 0.125 0.000 1.258 227 D CA 0.046 54.110 54.000 0.107 0.000 0.907 227 D CB 0.776 41.656 40.800 0.134 0.000 1.107 227 D HN 0.621 nan 8.370 nan 0.000 0.495 228 I N 1.075 121.659 120.570 0.025 0.000 2.530 228 I HA -0.265 3.905 4.170 -0.001 0.000 0.257 228 I C 0.621 176.758 176.117 0.035 0.000 1.179 228 I CA 1.092 62.398 61.300 0.011 0.000 1.440 228 I CB -0.434 37.375 38.000 -0.320 0.000 1.087 228 I HN 0.412 nan 8.210 nan 0.000 0.440 229 Y N 1.640 122.070 120.300 0.216 0.000 2.222 229 Y HA 0.121 4.670 4.550 -0.001 0.000 0.290 229 Y C 2.669 178.618 175.900 0.081 0.000 1.123 229 Y CA 0.742 58.930 58.100 0.146 0.000 1.120 229 Y CB -0.417 38.104 38.460 0.102 0.000 1.060 229 Y HN -0.131 nan 8.280 nan 0.000 0.508 230 K N 0.869 121.415 120.400 0.244 0.000 1.973 230 K HA -0.109 4.210 4.320 -0.001 0.000 0.212 230 K C 0.563 177.207 176.600 0.074 0.000 1.047 230 K CA 1.197 57.561 56.287 0.129 0.000 0.937 230 K CB -0.392 32.173 32.500 0.109 0.000 0.721 230 K HN 0.282 nan 8.250 nan 0.000 0.440 231 E N 1.244 121.496 120.200 0.086 0.000 2.425 231 E HA 0.000 4.350 4.350 -0.001 0.000 0.258 231 E C -0.415 176.184 176.600 -0.003 0.000 1.151 231 E CA -0.302 56.133 56.400 0.059 0.000 0.958 231 E CB 0.755 30.510 29.700 0.091 0.000 0.968 231 E HN 0.208 nan 8.360 nan 0.000 0.451 232 S N 0.919 116.608 115.700 -0.018 0.000 2.554 232 S HA 0.278 4.747 4.470 -0.001 0.000 0.278 232 S C -0.514 174.119 174.600 0.055 0.000 1.242 232 S CA -0.796 57.342 58.200 -0.102 0.000 1.051 232 S CB 0.395 63.566 63.200 -0.048 0.000 0.986 232 S HN 0.354 nan 8.310 nan 0.000 0.502 233 Y N 1.252 121.568 120.300 0.027 0.000 2.314 233 Y HA 0.324 4.873 4.550 -0.001 0.000 0.334 233 Y C -1.776 174.121 175.900 -0.004 0.000 1.266 233 Y CA -2.288 55.812 58.100 -0.001 0.000 1.391 233 Y CB 0.076 38.529 38.460 -0.011 0.000 1.306 233 Y HN 0.455 nan 8.280 nan 0.000 0.558 234 P HA 0.000 nan 4.420 nan 0.000 0.277 234 P C -1.117 176.217 177.300 0.055 0.000 1.276 234 P CA -0.573 62.569 63.100 0.070 0.000 0.788 234 P CB 0.436 32.154 31.700 0.029 0.000 1.114 235 E N 0.316 120.532 120.200 0.027 0.000 2.316 235 E HA 0.496 4.846 4.350 -0.001 0.000 0.275 235 E C -0.719 175.879 176.600 -0.003 0.000 1.029 235 E CA -0.512 55.896 56.400 0.014 0.000 0.871 235 E CB 0.483 30.186 29.700 0.005 0.000 1.022 235 E HN 0.450 nan 8.360 nan 0.000 0.418 236 A N 2.769 125.583 122.820 -0.009 0.000 2.601 236 A HA 0.297 4.616 4.320 -0.001 0.000 0.291 236 A C -0.163 177.401 177.584 -0.034 0.000 1.075 236 A CA -0.667 51.353 52.037 -0.028 0.000 0.671 236 A CB 1.107 20.080 19.000 -0.045 0.000 1.277 236 A HN 0.496 nan 8.150 nan 0.000 0.417 237 D N 0.170 120.544 120.400 -0.044 0.000 2.234 237 D HA 0.304 4.944 4.640 -0.001 0.000 0.205 237 D C 0.855 177.121 176.300 -0.056 0.000 0.962 237 D CA 2.006 55.978 54.000 -0.046 0.000 0.855 237 D CB 0.328 41.099 40.800 -0.048 0.000 0.951 237 D HN 0.870 nan 8.370 nan 0.000 0.500 238 A N -0.242 122.534 122.820 -0.072 0.000 2.594 238 A HA 0.615 4.934 4.320 -0.001 0.000 0.291 238 A C -1.369 176.149 177.584 -0.110 0.000 1.105 238 A CA -0.547 51.437 52.037 -0.088 0.000 0.694 238 A CB 2.015 20.941 19.000 -0.123 0.000 1.291 238 A HN -0.112 nan 8.150 nan 0.000 0.410 239 V N 0.973 120.810 119.914 -0.128 0.000 2.569 239 V HA 0.550 4.669 4.120 -0.001 0.000 0.301 239 V C -1.341 174.573 176.094 -0.298 0.000 1.044 239 V CA -0.361 61.803 62.300 -0.227 0.000 0.874 239 V CB 1.410 33.149 31.823 -0.140 0.000 1.002 239 V HN 0.887 nan 8.190 nan 0.000 0.424 240 L N 5.318 126.290 121.223 -0.417 0.000 2.333 240 L HA 0.719 5.059 4.340 -0.001 0.000 0.280 240 L C -1.313 175.273 176.870 -0.473 0.000 1.004 240 L CA -0.068 54.572 54.840 -0.335 0.000 0.820 240 L CB 1.313 43.236 42.059 -0.227 0.000 1.247 240 L HN 0.485 nan 8.230 nan 0.000 0.416 241 F N 5.128 125.008 119.950 -0.117 0.000 2.310 241 F HA 0.347 4.874 4.527 -0.001 0.000 0.365 241 F C 0.213 175.970 175.800 -0.073 0.000 1.080 241 F CA -0.361 57.581 58.000 -0.096 0.000 1.187 241 F CB 0.958 39.913 39.000 -0.075 0.000 1.465 241 F HN 0.480 nan 8.300 nan 0.000 0.496 242 C N 3.895 123.222 119.300 0.045 0.000 2.347 242 C HA 0.509 4.968 4.460 -0.001 0.000 0.353 242 C C 1.337 176.370 174.990 0.072 0.000 1.273 242 C CA -0.572 58.462 59.018 0.028 0.000 1.861 242 C CB -0.698 27.023 27.740 -0.033 0.000 2.420 242 C HN 0.954 nan 8.230 nan 0.000 0.542 243 R N 3.686 124.247 120.500 0.102 0.000 3.502 243 R HA -0.168 4.171 4.340 -0.001 0.000 0.266 243 R C 0.663 177.160 176.300 0.328 0.000 1.077 243 R CA 0.882 57.090 56.100 0.181 0.000 0.718 243 R CB -1.050 29.284 30.300 0.058 0.000 1.120 243 R HN 0.795 nan 8.270 nan 0.000 0.457 244 I N -1.811 118.928 120.570 0.282 0.000 3.632 244 I HA -0.033 4.136 4.170 -0.001 0.000 0.246 244 I C 1.496 177.657 176.117 0.073 0.000 1.125 244 I CA 0.195 61.599 61.300 0.173 0.000 1.519 244 I CB -0.780 37.340 38.000 0.199 0.000 1.555 244 I HN 0.040 nan 8.210 nan 0.000 0.452 245 L N 1.949 123.234 121.223 0.102 0.000 2.700 245 L HA -0.134 4.206 4.340 -0.001 0.000 0.240 245 L C 2.099 179.027 176.870 0.097 0.000 1.162 245 L CA 1.049 55.909 54.840 0.034 0.000 0.874 245 L CB -1.719 40.304 42.059 -0.059 0.000 1.001 245 L HN 0.408 nan 8.230 nan 0.000 0.447 246 Y N -4.676 115.641 120.300 0.027 0.000 2.561 246 Y HA 0.069 4.619 4.550 -0.001 0.000 0.291 246 Y C 2.278 178.111 175.900 -0.111 0.000 1.141 246 Y CA 0.699 58.772 58.100 -0.045 0.000 1.303 246 Y CB -0.717 37.671 38.460 -0.120 0.000 1.015 246 Y HN 0.056 nan 8.280 nan 0.000 0.547 247 S N 0.092 115.553 115.700 -0.399 0.000 2.404 247 S HA 0.401 4.870 4.470 -0.001 0.000 0.223 247 S C 1.270 175.828 174.600 -0.070 0.000 1.040 247 S CA 0.215 58.269 58.200 -0.242 0.000 0.957 247 S CB -0.549 62.477 63.200 -0.290 0.000 0.826 247 S HN 0.595 nan 8.310 nan 0.000 0.491 248 A N 2.126 124.910 122.820 -0.060 0.000 2.271 248 A HA 0.557 4.876 4.320 -0.001 0.000 0.288 248 A C 0.216 177.777 177.584 -0.039 0.000 1.094 248 A CA -0.705 51.320 52.037 -0.020 0.000 0.828 248 A CB 0.062 19.067 19.000 0.009 0.000 1.091 248 A HN 0.646 nan 8.150 nan 0.000 0.493 249 N N -0.077 118.608 118.700 -0.025 0.000 2.260 249 N HA 0.045 4.784 4.740 -0.001 0.000 0.230 249 N C 0.738 176.218 175.510 -0.051 0.000 1.323 249 N CA 0.427 53.453 53.050 -0.040 0.000 0.897 249 N CB 0.161 38.636 38.487 -0.020 0.000 1.146 249 N HN 0.765 nan 8.380 nan 0.000 0.460 250 E N -1.594 118.569 120.200 -0.063 0.000 2.072 250 E HA -0.346 4.004 4.350 -0.001 0.000 0.191 250 E C 1.484 178.067 176.600 -0.029 0.000 0.985 250 E CA 0.976 57.342 56.400 -0.057 0.000 0.801 250 E CB -0.267 29.392 29.700 -0.068 0.000 0.750 250 E HN 0.692 nan 8.360 nan 0.000 0.452 251 Q N 1.713 121.498 119.800 -0.025 0.000 2.084 251 Q HA -0.138 4.202 4.340 -0.001 0.000 0.202 251 Q C 2.213 178.207 176.000 -0.009 0.000 0.978 251 Q CA 1.647 57.439 55.803 -0.019 0.000 0.844 251 Q CB -0.430 28.296 28.738 -0.020 0.000 0.898 251 Q HN 0.531 nan 8.270 nan 0.000 0.426 252 L N -0.423 120.799 121.223 -0.002 0.000 1.994 252 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 252 L C 2.082 178.962 176.870 0.017 0.000 1.071 252 L CA 1.942 56.794 54.840 0.020 0.000 0.745 252 L CB -0.577 41.499 42.059 0.027 0.000 0.892 252 L HN 0.192 nan 8.230 nan 0.000 0.431 253 S N -0.474 115.225 115.700 -0.002 0.000 2.400 253 S HA -0.189 4.281 4.470 -0.001 0.000 0.232 253 S C 1.734 176.322 174.600 -0.019 0.000 1.025 253 S CA 1.747 59.935 58.200 -0.020 0.000 0.993 253 S CB -0.446 62.763 63.200 0.014 0.000 0.808 253 S HN 0.600 nan 8.310 nan 0.000 0.478 254 T N 2.151 116.706 114.554 0.002 0.000 2.698 254 T HA 0.014 4.363 4.350 -0.001 0.000 0.260 254 T C 1.823 176.530 174.700 0.012 0.000 1.044 254 T CA 1.126 63.234 62.100 0.014 0.000 1.149 254 T CB -0.434 68.430 68.868 -0.008 0.000 0.864 254 T HN 0.337 nan 8.240 nan 0.000 0.419 255 I N 1.280 121.850 120.570 -0.000 0.000 2.248 255 I HA -0.193 3.977 4.170 -0.001 0.000 0.248 255 I C 2.000 178.124 176.117 0.013 0.000 1.107 255 I CA 1.556 62.855 61.300 -0.002 0.000 1.373 255 I CB -0.338 37.663 38.000 0.002 0.000 1.055 255 I HN 0.143 nan 8.210 nan 0.000 0.418 256 M N -0.447 119.165 119.600 0.019 0.000 2.059 256 M HA -0.215 4.265 4.480 -0.001 0.000 0.259 256 M C 2.476 178.830 176.300 0.089 0.000 1.072 256 M CA 1.693 57.014 55.300 0.035 0.000 1.117 256 M CB -1.790 30.742 32.600 -0.113 0.000 1.320 256 M HN 0.324 nan 8.290 nan 0.000 0.408 257 C N 0.174 119.469 119.300 -0.007 0.000 2.466 257 C HA -0.077 4.382 4.460 -0.001 0.000 0.283 257 C C 2.689 177.915 174.990 0.394 0.000 1.472 257 C CA 0.619 59.743 59.018 0.177 0.000 1.765 257 C CB -1.170 26.652 27.740 0.137 0.000 1.724 257 C HN 0.515 nan 8.230 nan 0.000 0.560 258 K N 0.858 121.390 120.400 0.220 0.000 2.202 258 K HA 0.008 4.328 4.320 -0.001 0.000 0.201 258 K C 1.974 178.684 176.600 0.183 0.000 1.051 258 K CA 0.610 57.004 56.287 0.178 0.000 0.977 258 K CB -0.006 32.498 32.500 0.007 0.000 0.792 258 K HN 0.359 nan 8.250 nan 0.000 0.469 259 K N 0.361 120.793 120.400 0.053 0.000 2.097 259 K HA -0.105 4.215 4.320 -0.001 0.000 0.206 259 K C 2.026 178.670 176.600 0.073 0.000 1.049 259 K CA 1.369 57.559 56.287 -0.162 0.000 0.933 259 K CB -0.068 31.966 32.500 -0.776 0.000 0.717 259 K HN 0.150 nan 8.250 nan 0.000 0.442 260 A N 0.684 123.731 122.820 0.377 0.000 1.929 260 A HA -0.110 4.210 4.320 -0.001 0.000 0.216 260 A C 1.938 179.759 177.584 0.395 0.000 1.176 260 A CA 0.809 53.146 52.037 0.499 0.000 0.628 260 A CB -0.482 18.935 19.000 0.695 0.000 0.816 260 A HN 0.302 nan 8.150 nan 0.000 0.444 261 F N 1.281 121.399 119.950 0.280 0.000 2.084 261 F HA -0.116 4.411 4.527 -0.001 0.000 0.296 261 F C 1.614 177.435 175.800 0.035 0.000 1.111 261 F CA 1.938 60.023 58.000 0.141 0.000 1.224 261 F CB -0.158 38.830 39.000 -0.020 0.000 0.991 261 F HN 0.216 nan 8.300 nan 0.000 0.471 262 D N 0.089 120.717 120.400 0.379 0.000 2.351 262 D HA -0.055 4.585 4.640 -0.001 0.000 0.216 262 D C 1.537 177.893 176.300 0.092 0.000 0.968 262 D CA 1.164 55.295 54.000 0.220 0.000 0.899 262 D CB -0.145 40.737 40.800 0.137 0.000 0.907 262 D HN 0.364 nan 8.370 nan 0.000 0.514 263 A N -0.457 122.416 122.820 0.089 0.000 2.538 263 A HA 0.269 4.588 4.320 -0.001 0.000 0.269 263 A C 1.532 179.136 177.584 0.034 0.000 1.231 263 A CA -0.289 51.785 52.037 0.062 0.000 0.948 263 A CB 0.133 19.192 19.000 0.098 0.000 1.110 263 A HN 0.053 nan 8.150 nan 0.000 0.529 264 M N -1.233 118.361 119.600 -0.010 0.000 2.333 264 M HA 0.225 4.705 4.480 -0.001 0.000 0.257 264 M C 0.974 177.223 176.300 -0.085 0.000 1.078 264 M CA 0.093 55.370 55.300 -0.038 0.000 1.005 264 M CB 0.195 32.785 32.600 -0.017 0.000 1.444 264 M HN 0.501 nan 8.290 nan 0.000 0.496 265 R N 0.786 121.222 120.500 -0.106 0.000 3.860 265 R HA -0.201 4.139 4.340 -0.001 0.000 0.460 265 R C -0.928 175.287 176.300 -0.141 0.000 0.241 265 R CA 1.763 57.803 56.100 -0.100 0.000 1.452 265 R CB -1.540 28.726 30.300 -0.057 0.000 1.021 265 R HN 0.414 nan 8.270 nan 0.000 0.555 266 S N -0.505 115.138 115.700 -0.096 0.000 2.519 266 S HA 0.610 5.080 4.470 -0.001 0.000 0.309 266 S C 0.818 175.383 174.600 -0.058 0.000 1.100 266 S CA 0.382 58.527 58.200 -0.092 0.000 1.059 266 S CB 1.628 64.785 63.200 -0.071 0.000 1.008 266 S HN 1.893 nan 8.310 nan 0.000 0.478 267 G N 1.884 110.653 108.800 -0.051 0.000 2.195 267 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.224 267 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.224 267 G C 0.522 175.407 174.900 -0.024 0.000 0.990 267 G CA -0.315 44.769 45.100 -0.026 0.000 0.639 267 G HN 1.443 nan 8.290 nan 0.000 0.514 268 G N 0.240 109.019 108.800 -0.036 0.000 2.398 268 G HA2 0.467 4.427 3.960 -0.001 0.000 0.246 268 G HA3 0.467 4.427 3.960 -0.001 0.000 0.246 268 G C 0.156 175.055 174.900 -0.002 0.000 1.289 268 G CA -0.267 44.816 45.100 -0.028 0.000 0.869 268 G HN 0.497 nan 8.290 nan 0.000 0.543 269 R N 1.999 122.485 120.500 -0.022 0.000 2.207 269 R HA 0.228 4.568 4.340 -0.001 0.000 0.334 269 R C -0.317 175.954 176.300 -0.049 0.000 1.013 269 R CA -0.811 55.271 56.100 -0.030 0.000 0.858 269 R CB 1.536 31.802 30.300 -0.056 0.000 1.094 269 R HN 0.345 nan 8.270 nan 0.000 0.457 270 L N 5.257 126.439 121.223 -0.067 0.000 2.312 270 L HA 0.445 4.784 4.340 -0.001 0.000 0.281 270 L C -1.349 175.440 176.870 -0.135 0.000 1.070 270 L CA -0.361 54.407 54.840 -0.121 0.000 0.805 270 L CB 0.967 42.807 42.059 -0.364 0.000 1.174 270 L HN 0.499 nan 8.230 nan 0.000 0.434 271 L N 6.023 127.194 121.223 -0.086 0.000 2.401 271 L HA 0.585 4.925 4.340 -0.001 0.000 0.266 271 L C -0.517 176.335 176.870 -0.029 0.000 0.991 271 L CA -0.156 54.631 54.840 -0.088 0.000 0.818 271 L CB 2.137 44.136 42.059 -0.102 0.000 1.321 271 L HN 0.439 nan 8.230 nan 0.000 0.413 272 I N 3.895 124.407 120.570 -0.097 0.000 2.497 272 I HA 0.323 4.492 4.170 -0.001 0.000 0.284 272 I C -1.410 174.643 176.117 -0.107 0.000 1.060 272 I CA -0.484 60.748 61.300 -0.113 0.000 1.071 272 I CB 1.989 39.758 38.000 -0.385 0.000 1.216 272 I HN 0.273 nan 8.210 nan 0.000 0.442 273 L N 6.462 127.665 121.223 -0.032 0.000 2.294 273 L HA 0.593 4.933 4.340 -0.001 0.000 0.283 273 L C -0.940 175.949 176.870 0.031 0.000 1.015 273 L CA 0.307 55.139 54.840 -0.013 0.000 0.831 273 L CB 0.938 42.979 42.059 -0.031 0.000 1.217 273 L HN 0.531 nan 8.230 nan 0.000 0.420 274 D N 4.068 124.494 120.400 0.044 0.000 2.506 274 D HA 0.530 5.170 4.640 -0.001 0.000 0.254 274 D C 0.009 176.325 176.300 0.027 0.000 1.089 274 D CA -0.385 53.629 54.000 0.023 0.000 1.050 274 D CB 1.652 42.491 40.800 0.065 0.000 1.221 274 D HN 0.445 nan 8.370 nan 0.000 0.589 275 M N 0.264 119.708 119.600 -0.260 0.000 2.444 275 M HA 0.299 4.779 4.480 -0.001 0.000 0.319 275 M C -0.272 175.834 176.300 -0.324 0.000 1.183 275 M CA -0.984 54.088 55.300 -0.380 0.000 1.032 275 M CB 1.746 34.031 32.600 -0.526 0.000 1.569 275 M HN -0.060 nan 8.290 nan 0.000 0.468 276 V N 3.402 123.135 119.914 -0.302 0.000 2.508 276 V HA 0.074 4.193 4.120 -0.001 0.000 0.281 276 V C 0.817 176.790 176.094 -0.201 0.000 1.041 276 V CA 0.334 62.516 62.300 -0.197 0.000 1.016 276 V CB 0.305 32.041 31.823 -0.145 0.000 0.984 276 V HN 0.881 nan 8.190 nan 0.000 0.478 277 I N 0.582 121.022 120.570 -0.217 0.000 4.442 277 I HA 0.330 4.500 4.170 -0.001 0.000 0.331 277 I C 0.719 176.769 176.117 -0.111 0.000 1.364 277 I CA -0.017 61.159 61.300 -0.206 0.000 1.207 277 I CB 0.808 38.516 38.000 -0.488 0.000 1.298 277 I HN 0.586 nan 8.210 nan 0.000 0.463 278 D N -0.101 120.224 120.400 -0.125 0.000 2.433 278 D HA 0.044 4.683 4.640 -0.001 0.000 0.211 278 D C 0.415 176.731 176.300 0.027 0.000 1.114 278 D CA -0.127 53.855 54.000 -0.030 0.000 0.837 278 D CB -0.255 40.461 40.800 -0.139 0.000 0.984 278 D HN 0.347 nan 8.370 nan 0.000 0.505 279 D N 1.445 121.847 120.400 0.002 0.000 2.367 279 D HA 0.099 4.739 4.640 -0.001 0.000 0.255 279 D C -1.466 174.849 176.300 0.024 0.000 1.300 279 D CA -1.770 52.233 54.000 0.005 0.000 0.959 279 D CB 1.410 42.203 40.800 -0.013 0.000 1.064 279 D HN -0.137 nan 8.370 nan 0.000 0.509 280 P HA -0.195 nan 4.420 nan 0.000 0.216 280 P C 0.846 178.161 177.300 0.025 0.000 1.154 280 P CA 1.103 64.219 63.100 0.026 0.000 0.865 280 P CB 0.235 31.949 31.700 0.022 0.000 0.789 281 E N -1.264 118.951 120.200 0.024 0.000 2.409 281 E HA -0.038 4.312 4.350 -0.001 0.000 0.198 281 E C -0.093 176.534 176.600 0.044 0.000 1.024 281 E CA 0.730 57.149 56.400 0.031 0.000 0.861 281 E CB -0.407 29.306 29.700 0.022 0.000 0.788 281 E HN 0.291 nan 8.360 nan 0.000 0.521 282 N N 0.316 119.040 118.700 0.041 0.000 2.827 282 N HA 0.166 4.906 4.740 -0.001 0.000 0.240 282 N C -2.873 172.659 175.510 0.037 0.000 1.352 282 N CA -0.899 52.187 53.050 0.061 0.000 0.760 282 N CB 1.731 40.245 38.487 0.045 0.000 1.426 282 N HN -0.090 nan 8.380 nan 0.000 0.561 283 P HA 0.157 nan 4.420 nan 0.000 0.274 283 P C -0.267 176.954 177.300 -0.132 0.000 1.237 283 P CA -0.340 62.702 63.100 -0.097 0.000 0.793 283 P CB 0.797 32.337 31.700 -0.266 0.000 0.977 284 N N 0.630 119.287 118.700 -0.071 0.000 2.462 284 N HA 0.206 4.946 4.740 -0.001 0.000 0.242 284 N C -0.014 175.494 175.510 -0.004 0.000 1.010 284 N CA -0.100 52.968 53.050 0.029 0.000 0.939 284 N CB -0.350 38.184 38.487 0.079 0.000 1.127 284 N HN 0.188 nan 8.380 nan 0.000 0.509 285 F N 0.737 120.761 119.950 0.123 0.000 2.367 285 F HA -0.039 4.488 4.527 -0.001 0.000 0.298 285 F C 2.177 178.041 175.800 0.105 0.000 1.094 285 F CA 0.486 58.538 58.000 0.087 0.000 1.409 285 F CB -0.016 39.004 39.000 0.033 0.000 1.064 285 F HN 0.536 nan 8.300 nan 0.000 0.528 286 D N -0.111 120.469 120.400 0.300 0.000 2.123 286 D HA -0.293 4.347 4.640 -0.001 0.000 0.196 286 D C 2.118 178.651 176.300 0.387 0.000 0.992 286 D CA 1.468 55.637 54.000 0.281 0.000 0.833 286 D CB -0.373 40.589 40.800 0.270 0.000 0.954 286 D HN 0.376 nan 8.370 nan 0.000 0.455 287 Y N 0.590 121.046 120.300 0.259 0.000 2.220 287 Y HA -0.072 4.478 4.550 -0.001 0.000 0.291 287 Y C 2.098 178.177 175.900 0.299 0.000 1.129 287 Y CA 0.799 59.098 58.100 0.331 0.000 1.161 287 Y CB -0.592 38.009 38.460 0.235 0.000 0.997 287 Y HN -0.077 nan 8.280 nan 0.000 0.522 288 L N 0.640 121.833 121.223 -0.051 0.000 2.083 288 L HA -0.190 4.150 4.340 -0.001 0.000 0.209 288 L C 2.851 179.723 176.870 0.004 0.000 1.083 288 L CA 2.096 56.850 54.840 -0.142 0.000 0.752 288 L CB -1.521 40.438 42.059 -0.166 0.000 0.899 288 L HN 0.536 nan 8.230 nan 0.000 0.433 289 S N -1.817 113.907 115.700 0.041 0.000 2.370 289 S HA -0.244 4.226 4.470 -0.001 0.000 0.226 289 S C 2.010 176.597 174.600 -0.022 0.000 1.033 289 S CA 1.265 59.468 58.200 0.006 0.000 1.011 289 S CB -0.745 62.419 63.200 -0.060 0.000 0.852 289 S HN 0.528 nan 8.310 nan 0.000 0.457 290 H N -0.464 118.620 119.070 0.024 0.000 2.326 290 H HA -0.026 4.529 4.556 -0.001 0.000 0.301 290 H C 2.069 177.294 175.328 -0.171 0.000 1.081 290 H CA 1.684 57.688 56.048 -0.073 0.000 1.334 290 H CB -0.757 29.000 29.762 -0.007 0.000 1.385 290 H HN 0.637 nan 8.280 nan 0.000 0.504 291 Y N 1.185 121.364 120.300 -0.201 0.000 2.165 291 Y HA -0.221 4.328 4.550 -0.000 0.000 0.286 291 Y C 2.485 178.286 175.900 -0.165 0.000 1.155 291 Y CA 1.112 59.043 58.100 -0.283 0.000 1.164 291 Y CB -0.307 37.823 38.460 -0.550 0.000 0.978 291 Y HN 0.028 nan 8.280 nan 0.000 0.513 292 I N -0.300 120.188 120.570 -0.136 0.000 2.756 292 I HA -0.193 3.977 4.170 -0.001 0.000 0.262 292 I C 1.562 177.592 176.117 -0.146 0.000 1.225 292 I CA 0.910 62.150 61.300 -0.100 0.000 1.472 292 I CB -0.464 37.618 38.000 0.136 0.000 1.094 292 I HN 0.236 nan 8.210 nan 0.000 0.454 293 L N 0.484 121.504 121.223 -0.339 0.000 2.450 293 L HA -0.024 4.315 4.340 -0.001 0.000 0.224 293 L C 2.368 178.904 176.870 -0.557 0.000 1.149 293 L CA 1.514 55.898 54.840 -0.760 0.000 0.816 293 L CB -1.641 39.773 42.059 -1.074 0.000 0.932 293 L HN 0.337 nan 8.230 nan 0.000 0.449 294 G N -1.638 106.922 108.800 -0.400 0.000 2.572 294 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.216 294 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.216 294 G C 1.498 176.295 174.900 -0.172 0.000 1.133 294 G CA 0.519 45.437 45.100 -0.304 0.000 0.791 294 G HN 0.443 nan 8.290 nan 0.000 0.538 295 A N 0.270 123.033 122.820 -0.094 0.000 2.235 295 A HA 0.443 4.763 4.320 -0.001 0.000 0.208 295 A C 2.044 179.705 177.584 0.129 0.000 1.172 295 A CA 1.160 53.205 52.037 0.015 0.000 0.786 295 A CB -0.063 18.964 19.000 0.046 0.000 0.804 295 A HN 0.418 nan 8.150 nan 0.000 0.479 296 G N -1.188 107.724 108.800 0.186 0.000 3.377 296 G HA2 0.448 4.407 3.960 -0.001 0.000 0.257 296 G HA3 0.448 4.407 3.960 -0.001 0.000 0.257 296 G C 0.205 175.181 174.900 0.127 0.000 1.038 296 G CA -0.295 44.994 45.100 0.315 0.000 0.809 296 G HN 0.363 nan 8.290 nan 0.000 0.526 297 M N 0.961 120.558 119.600 -0.005 0.000 2.508 297 M HA 0.313 4.792 4.480 -0.001 0.000 0.327 297 M C -1.398 174.785 176.300 -0.194 0.000 1.160 297 M CA -2.071 53.174 55.300 -0.091 0.000 0.980 297 M CB 2.598 35.137 32.600 -0.102 0.000 1.693 297 M HN -0.208 nan 8.290 nan 0.000 0.452 298 P HA -0.128 nan 4.420 nan 0.000 0.217 298 P C -0.586 176.399 177.300 -0.525 0.000 1.148 298 P CA 1.717 64.460 63.100 -0.595 0.000 0.828 298 P CB -0.088 30.985 31.700 -1.045 0.000 0.783 299 F N -2.684 117.265 119.950 -0.002 0.000 2.749 299 F HA 0.457 4.983 4.527 -0.001 0.000 0.339 299 F C -0.544 175.238 175.800 -0.030 0.000 1.211 299 F CA -1.865 56.127 58.000 -0.014 0.000 1.099 299 F CB -0.043 38.953 39.000 -0.007 0.000 1.359 299 F HN -0.318 nan 8.300 nan 0.000 0.549 300 S N 1.356 117.129 115.700 0.122 0.000 2.545 300 S HA 0.506 4.976 4.470 -0.001 0.000 0.275 300 S C 0.915 175.555 174.600 0.068 0.000 1.299 300 S CA -0.004 58.214 58.200 0.031 0.000 1.048 300 S CB 1.333 64.475 63.200 -0.096 0.000 0.938 300 S HN 1.172 nan 8.310 nan 0.000 0.496 301 V N 4.464 124.405 119.914 0.044 0.000 2.992 301 V HA 0.344 4.464 4.120 -0.001 0.000 0.250 301 V C 0.757 176.877 176.094 0.042 0.000 1.090 301 V CA 0.324 62.643 62.300 0.031 0.000 1.101 301 V CB -0.893 30.929 31.823 -0.002 0.000 0.743 301 V HN 0.734 nan 8.190 nan 0.000 0.468 302 L N 2.490 123.743 121.223 0.049 0.000 2.513 302 L HA 0.569 4.908 4.340 -0.001 0.000 0.272 302 L C 0.751 177.795 176.870 0.289 0.000 1.187 302 L CA 0.926 55.853 54.840 0.145 0.000 0.895 302 L CB -0.351 41.802 42.059 0.157 0.000 1.147 302 L HN 0.398 nan 8.230 nan 0.000 0.483 303 G N 2.252 111.221 108.800 0.282 0.000 2.818 303 G HA2 0.621 4.581 3.960 -0.001 0.000 0.286 303 G HA3 0.621 4.581 3.960 -0.001 0.000 0.286 303 G C -1.921 173.165 174.900 0.309 0.000 1.364 303 G CA -0.441 44.841 45.100 0.303 0.000 0.938 303 G HN 0.296 nan 8.290 nan 0.000 0.490 304 F N 0.611 120.592 119.950 0.051 0.000 2.522 304 F HA 0.746 5.273 4.527 -0.001 0.000 0.324 304 F C 0.216 175.989 175.800 -0.046 0.000 1.077 304 F CA -0.633 57.356 58.000 -0.019 0.000 0.944 304 F CB 2.133 41.076 39.000 -0.095 0.000 1.175 304 F HN 0.629 nan 8.300 nan 0.000 0.468 305 K N 2.368 122.487 120.400 -0.468 0.000 2.579 305 K HA 0.388 4.708 4.320 -0.001 0.000 0.284 305 K C -1.734 174.616 176.600 -0.416 0.000 0.990 305 K CA -1.043 55.063 56.287 -0.302 0.000 0.880 305 K CB 1.449 33.792 32.500 -0.261 0.000 1.488 305 K HN 0.259 nan 8.250 nan 0.000 0.425 306 E N 2.306 122.353 120.200 -0.256 0.000 2.003 306 E HA 0.045 4.394 4.350 -0.001 0.000 0.279 306 E C 0.170 176.605 176.600 -0.275 0.000 1.132 306 E CA 0.177 56.444 56.400 -0.221 0.000 0.888 306 E CB 1.204 30.833 29.700 -0.119 0.000 1.056 306 E HN 0.578 nan 8.360 nan 0.000 0.399 307 Q N 1.600 121.227 119.800 -0.288 0.000 2.325 307 Q HA -0.219 4.121 4.340 -0.001 0.000 0.211 307 Q C 1.580 177.481 176.000 -0.164 0.000 0.988 307 Q CA 1.539 57.182 55.803 -0.267 0.000 0.887 307 Q CB -0.057 28.624 28.738 -0.095 0.000 0.915 307 Q HN 0.520 nan 8.270 nan 0.000 0.440 308 A N 0.843 123.597 122.820 -0.110 0.000 2.119 308 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 308 A C 1.721 179.268 177.584 -0.062 0.000 1.153 308 A CA 0.474 52.490 52.037 -0.036 0.000 0.692 308 A CB -0.144 18.837 19.000 -0.031 0.000 0.799 308 A HN 0.176 nan 8.150 nan 0.000 0.458 309 R N -1.308 119.085 120.500 -0.177 0.000 2.249 309 R HA -0.171 4.169 4.340 -0.001 0.000 0.230 309 R C 1.383 177.601 176.300 -0.136 0.000 1.121 309 R CA 1.157 57.151 56.100 -0.177 0.000 0.997 309 R CB -0.553 29.597 30.300 -0.249 0.000 0.867 309 R HN 0.696 nan 8.270 nan 0.000 0.465 310 Y N 1.917 122.193 120.300 -0.040 0.000 2.114 310 Y HA -0.331 4.218 4.550 -0.001 0.000 0.282 310 Y C 2.440 178.334 175.900 -0.010 0.000 1.165 310 Y CA 1.920 59.999 58.100 -0.035 0.000 1.148 310 Y CB -0.548 37.883 38.460 -0.048 0.000 0.972 310 Y HN 0.149 nan 8.280 nan 0.000 0.504 311 K N 0.139 120.630 120.400 0.153 0.000 2.034 311 K HA -0.273 4.047 4.320 -0.001 0.000 0.214 311 K C 1.703 178.354 176.600 0.085 0.000 1.051 311 K CA 2.192 58.540 56.287 0.101 0.000 0.931 311 K CB -0.654 31.887 32.500 0.068 0.000 0.715 311 K HN 0.221 nan 8.250 nan 0.000 0.446 312 E N 0.915 121.147 120.200 0.052 0.000 2.085 312 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 312 E C 2.097 178.727 176.600 0.049 0.000 0.994 312 E CA 1.461 57.883 56.400 0.036 0.000 0.801 312 E CB -0.154 29.549 29.700 0.006 0.000 0.743 312 E HN 0.293 nan 8.360 nan 0.000 0.453 313 I N 0.589 121.196 120.570 0.062 0.000 2.072 313 I HA -0.248 3.921 4.170 -0.001 0.000 0.235 313 I C 2.391 178.593 176.117 0.142 0.000 1.058 313 I CA 1.296 62.643 61.300 0.079 0.000 1.320 313 I CB -1.445 36.612 38.000 0.095 0.000 1.047 313 I HN 0.147 nan 8.210 nan 0.000 0.397 314 L N 0.489 121.839 121.223 0.212 0.000 2.010 314 L HA -0.279 4.061 4.340 -0.001 0.000 0.219 314 L C 2.624 179.700 176.870 0.344 0.000 1.077 314 L CA 1.812 56.881 54.840 0.382 0.000 0.773 314 L CB -0.818 41.374 42.059 0.222 0.000 0.892 314 L HN 0.337 nan 8.230 nan 0.000 0.436 315 E N -0.148 120.172 120.200 0.200 0.000 2.077 315 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 315 E C 2.200 178.846 176.600 0.076 0.000 0.989 315 E CA 1.554 58.036 56.400 0.137 0.000 0.800 315 E CB -0.166 29.590 29.700 0.093 0.000 0.746 315 E HN 0.514 nan 8.360 nan 0.000 0.452 316 S N 0.062 115.792 115.700 0.050 0.000 2.537 316 S HA -0.092 4.378 4.470 -0.001 0.000 0.240 316 S C 1.604 176.166 174.600 -0.064 0.000 0.981 316 S CA 0.683 58.881 58.200 -0.003 0.000 0.948 316 S CB 0.042 63.239 63.200 -0.006 0.000 0.759 316 S HN 0.059 nan 8.310 nan 0.000 0.531 317 L N 0.085 121.262 121.223 -0.076 0.000 2.537 317 L HA 0.508 4.847 4.340 -0.001 0.000 0.224 317 L C 1.812 178.456 176.870 -0.376 0.000 1.065 317 L CA 1.077 55.721 54.840 -0.327 0.000 0.860 317 L CB 0.033 41.868 42.059 -0.374 0.000 1.086 317 L HN 0.521 nan 8.230 nan 0.000 0.482 318 G N -2.069 106.701 108.800 -0.049 0.000 2.174 318 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.140 318 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.140 318 G C -0.557 174.447 174.900 0.174 0.000 1.031 318 G CA -0.735 44.432 45.100 0.112 0.000 0.728 318 G HN 0.026 nan 8.290 nan 0.000 0.496 319 Y N 2.812 123.268 120.300 0.260 0.000 2.595 319 Y HA 0.419 4.969 4.550 -0.001 0.000 0.347 319 Y C 1.308 177.268 175.900 0.100 0.000 1.025 319 Y CA -0.635 57.573 58.100 0.180 0.000 1.295 319 Y CB 0.426 38.990 38.460 0.173 0.000 1.147 319 Y HN 0.419 nan 8.280 nan 0.000 0.515 320 K N -0.059 120.470 120.400 0.215 0.000 2.140 320 K HA 0.227 4.547 4.320 -0.001 0.000 0.237 320 K C -0.304 176.367 176.600 0.118 0.000 1.045 320 K CA -0.325 56.042 56.287 0.133 0.000 0.896 320 K CB 0.387 32.940 32.500 0.087 0.000 1.122 320 K HN 0.543 nan 8.250 nan 0.000 0.503 321 D N -1.128 119.319 120.400 0.078 0.000 2.811 321 D HA -0.150 4.490 4.640 -0.001 0.000 0.231 321 D C -0.714 175.617 176.300 0.050 0.000 1.157 321 D CA 0.762 54.796 54.000 0.056 0.000 0.716 321 D CB -1.163 39.666 40.800 0.047 0.000 1.077 321 D HN 0.303 nan 8.370 nan 0.000 0.428 322 V N 0.292 120.243 119.914 0.062 0.000 2.673 322 V HA 0.335 4.455 4.120 -0.001 0.000 0.303 322 V C 1.111 177.221 176.094 0.026 0.000 1.046 322 V CA 1.160 63.486 62.300 0.043 0.000 1.126 322 V CB 1.275 33.137 31.823 0.064 0.000 0.934 322 V HN 0.411 nan 8.190 nan 0.000 0.487 323 T N 3.969 118.528 114.554 0.008 0.000 2.864 323 T HA 0.804 5.154 4.350 -0.001 0.000 0.299 323 T C -1.032 173.669 174.700 0.001 0.000 1.166 323 T CA -0.914 61.191 62.100 0.008 0.000 1.007 323 T CB 1.970 70.841 68.868 0.006 0.000 1.219 323 T HN 0.470 nan 8.240 nan 0.000 0.506 324 M N 2.489 122.094 119.600 0.008 0.000 2.284 324 M HA 0.564 5.044 4.480 -0.001 0.000 0.281 324 M C -1.483 174.822 176.300 0.009 0.000 1.083 324 M CA -0.878 54.427 55.300 0.008 0.000 0.965 324 M CB 2.420 35.033 32.600 0.023 0.000 1.717 324 M HN 0.679 nan 8.290 nan 0.000 0.479 325 V N 3.895 123.814 119.914 0.009 0.000 2.823 325 V HA 0.758 4.878 4.120 -0.001 0.000 0.312 325 V C -1.425 174.678 176.094 0.015 0.000 1.072 325 V CA -0.431 61.875 62.300 0.011 0.000 0.937 325 V CB 2.658 34.491 31.823 0.017 0.000 1.013 325 V HN 0.933 nan 8.190 nan 0.000 0.430 326 R N 4.303 124.805 120.500 0.003 0.000 2.621 326 R HA 0.714 5.054 4.340 -0.001 0.000 0.284 326 R C -1.378 174.903 176.300 -0.032 0.000 0.998 326 R CA -0.890 55.212 56.100 0.003 0.000 0.895 326 R CB 2.490 32.783 30.300 -0.013 0.000 1.195 326 R HN 0.789 nan 8.270 nan 0.000 0.450 327 K N 1.441 121.836 120.400 -0.009 0.000 2.610 327 K HA 0.129 4.449 4.320 -0.001 0.000 0.278 327 K C -1.241 175.369 176.600 0.016 0.000 0.964 327 K CA -0.688 55.502 56.287 -0.162 0.000 0.859 327 K CB 1.073 33.366 32.500 -0.346 0.000 1.434 327 K HN 0.611 nan 8.250 nan 0.000 0.410 328 Y N 1.324 121.613 120.300 -0.018 0.000 3.305 328 Y HA -0.296 4.254 4.550 -0.001 0.000 0.212 328 Y C -0.312 175.531 175.900 -0.095 0.000 1.248 328 Y CA 1.231 59.267 58.100 -0.108 0.000 1.359 328 Y CB -2.243 36.230 38.460 0.021 0.000 1.407 328 Y HN 0.974 nan 8.280 nan 0.000 0.572 329 D N -2.802 117.573 120.400 -0.041 0.000 3.070 329 D HA -0.239 4.400 4.640 -0.001 0.000 0.220 329 D C 0.066 176.205 176.300 -0.268 0.000 1.176 329 D CA 1.676 55.583 54.000 -0.154 0.000 0.924 329 D CB -0.637 40.032 40.800 -0.219 0.000 1.124 329 D HN 0.723 nan 8.370 nan 0.000 0.411 330 H N -0.780 118.304 119.070 0.023 0.000 2.731 330 H HA 0.665 5.220 4.556 -0.001 0.000 0.368 330 H C -0.476 174.857 175.328 0.008 0.000 1.168 330 H CA -0.916 55.142 56.048 0.016 0.000 1.181 330 H CB 1.821 31.625 29.762 0.071 0.000 1.743 330 H HN 0.017 nan 8.280 nan 0.000 0.547 331 L N 2.641 123.934 121.223 0.117 0.000 2.341 331 L HA 0.380 4.720 4.340 -0.001 0.000 0.278 331 L C -1.673 175.223 176.870 0.044 0.000 1.005 331 L CA -0.817 54.059 54.840 0.059 0.000 0.818 331 L CB 1.384 43.462 42.059 0.032 0.000 1.259 331 L HN 0.364 nan 8.230 nan 0.000 0.418 332 L N 7.232 128.468 121.223 0.023 0.000 2.388 332 L HA 0.606 4.946 4.340 -0.001 0.000 0.267 332 L C -1.075 175.772 176.870 -0.039 0.000 0.995 332 L CA -0.599 54.235 54.840 -0.011 0.000 0.864 332 L CB 1.453 43.518 42.059 0.010 0.000 1.216 332 L HN 0.551 nan 8.230 nan 0.000 0.430 333 V N 3.253 123.108 119.914 -0.098 0.000 2.427 333 V HA 0.694 4.814 4.120 -0.001 0.000 0.286 333 V C -0.447 175.569 176.094 -0.130 0.000 1.034 333 V CA -0.203 62.029 62.300 -0.112 0.000 0.893 333 V CB 1.375 33.093 31.823 -0.174 0.000 0.982 333 V HN 0.859 nan 8.190 nan 0.000 0.452 334 Q N 3.630 123.376 119.800 -0.090 0.000 2.394 334 Q HA 0.902 5.241 4.340 -0.001 0.000 0.273 334 Q C -0.655 175.293 176.000 -0.086 0.000 1.089 334 Q CA -0.723 55.023 55.803 -0.095 0.000 0.812 334 Q CB 2.544 31.246 28.738 -0.061 0.000 1.353 334 Q HN 1.216 nan 8.270 nan 0.000 0.438 335 A N 1.019 123.771 122.820 -0.113 0.000 2.606 335 A HA 0.772 5.092 4.320 -0.001 0.000 0.293 335 A C -1.373 176.209 177.584 -0.004 0.000 1.082 335 A CA -0.496 51.503 52.037 -0.063 0.000 0.685 335 A CB 1.547 20.468 19.000 -0.132 0.000 1.284 335 A HN 0.386 nan 8.150 nan 0.000 0.408 336 V N 0.595 120.579 119.914 0.117 0.000 2.919 336 V HA 0.578 4.698 4.120 -0.001 0.000 0.316 336 V C -0.007 176.244 176.094 0.262 0.000 1.077 336 V CA -0.782 61.605 62.300 0.144 0.000 0.977 336 V CB 1.988 33.854 31.823 0.072 0.000 1.039 336 V HN 0.893 nan 8.190 nan 0.000 0.441 337 K N 4.673 125.154 120.400 0.135 0.000 2.293 337 K HA 0.459 4.778 4.320 -0.001 0.000 0.267 337 K C -2.337 174.229 176.600 -0.057 0.000 1.010 337 K CA -1.923 54.334 56.287 -0.049 0.000 0.875 337 K CB 1.585 33.910 32.500 -0.291 0.000 1.106 337 K HN 0.444 nan 8.250 nan 0.000 0.450 338 P HA 0.000 nan 4.420 nan 0.000 0.216 338 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 338 P CB 0.000 31.702 31.700 0.004 0.000 0.726