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 2cy7_1_A DATA FIRST_RESID 5 DATA SEQUENCE TLTYDTLRFA EFEDFPETSE PVWILGRKYS IFTEKDEILS DVASRLWFTY DATA SEQUENCE RKNFPAIGGT GPTSDTGWGC MLRCGQMIFA QALVCRHLGR DWRWTQRKRQ DATA SEQUENCE PDSYFSVLNA FIDRKDSYYS IHQIAQMGVG EGKSIGQWYG PNTVAQVLKK DATA SEQUENCE LAVFDTWSSL AVHIAMDNTV VMEEIRRLCR TSVPCXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXSPWRPLVL LIPLRLGLTD INEAYVETLK HCFMMPQSLG DATA SEQUENCE VIGGKPNSAH YFIGYVGEEL IYLDPHTTQP AVEXXXGCFI PDESFHCQHP DATA SEQUENCE PCRMSIAELD PSIAVGFFCK TEDDFNDWCQ QVKKLSLLXX XXPMFELVEQ DATA SEQUENCE QXXXXXXPDV LNLSLDSSDV ERL 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.796 174.700 0.160 0.000 1.109 5 T CA 0.000 62.194 62.100 0.156 0.000 1.349 5 T CB 0.000 68.907 68.868 0.064 0.000 0.612 6 L N 1.912 123.222 121.223 0.146 0.000 3.291 6 L HA 0.685 5.025 4.340 0.000 0.000 0.307 6 L C 1.518 178.477 176.870 0.148 0.000 1.303 6 L CA 1.038 55.965 54.840 0.145 0.000 0.949 6 L CB 0.893 43.013 42.059 0.101 0.000 1.375 6 L HN 0.379 nan 8.230 nan 0.000 0.596 7 T N -3.012 111.606 114.554 0.105 0.000 3.044 7 T HA 0.123 4.473 4.350 0.000 0.000 0.260 7 T C 0.944 175.590 174.700 -0.091 0.000 1.019 7 T CA 0.414 62.504 62.100 -0.017 0.000 0.921 7 T CB -0.133 68.631 68.868 -0.173 0.000 1.053 7 T HN 0.179 nan 8.240 nan 0.000 0.533 8 Y N 0.661 121.054 120.300 0.155 0.000 2.449 8 Y HA 0.231 4.781 4.550 0.000 0.000 0.254 8 Y C 0.377 176.462 175.900 0.308 0.000 1.140 8 Y CA -0.833 57.387 58.100 0.201 0.000 1.272 8 Y CB 0.612 39.156 38.460 0.139 0.000 1.114 8 Y HN 0.112 nan 8.280 nan 0.000 0.525 9 D N 0.243 120.868 120.400 0.375 0.000 2.801 9 D HA 0.003 4.643 4.640 0.000 0.000 0.232 9 D C 1.405 177.758 176.300 0.088 0.000 1.128 9 D CA 0.263 54.448 54.000 0.308 0.000 1.003 9 D CB 0.011 40.968 40.800 0.262 0.000 1.110 9 D HN 0.325 nan 8.370 nan 0.000 0.477 10 T N -2.027 112.491 114.554 -0.059 0.000 2.915 10 T HA -0.189 4.161 4.350 0.000 0.000 0.269 10 T C 1.804 176.108 174.700 -0.659 0.000 1.071 10 T CA 0.261 61.974 62.100 -0.646 0.000 1.132 10 T CB -0.069 68.559 68.868 -0.399 0.000 0.878 10 T HN 0.216 nan 8.240 nan 0.000 0.479 11 L N 1.300 122.424 121.223 -0.165 0.000 2.201 11 L HA 0.194 4.535 4.340 0.000 0.000 0.212 11 L C 2.712 179.602 176.870 0.033 0.000 1.105 11 L CA 1.403 56.226 54.840 -0.029 0.000 0.775 11 L CB -0.751 41.423 42.059 0.191 0.000 0.913 11 L HN 0.204 nan 8.230 nan 0.000 0.440 12 R N -0.346 120.158 120.500 0.005 0.000 2.105 12 R HA -0.199 4.141 4.340 0.000 0.000 0.239 12 R C 1.282 177.702 176.300 0.201 0.000 1.135 12 R CA 2.118 58.293 56.100 0.126 0.000 0.967 12 R CB -0.301 30.111 30.300 0.188 0.000 0.861 12 R HN 0.556 nan 8.270 nan 0.000 0.442 13 F N -1.677 118.358 119.950 0.141 0.000 2.735 13 F HA 0.585 5.112 4.527 0.000 0.000 0.304 13 F C -0.097 175.747 175.800 0.074 0.000 1.119 13 F CA -1.076 56.989 58.000 0.109 0.000 1.280 13 F CB -0.173 38.863 39.000 0.060 0.000 0.994 13 F HN -0.100 nan 8.300 nan 0.000 0.520 14 A N 0.659 123.436 122.820 -0.072 0.000 2.313 14 A HA 0.374 4.694 4.320 0.000 0.000 0.261 14 A C 0.267 177.704 177.584 -0.245 0.000 1.090 14 A CA -0.541 51.343 52.037 -0.255 0.000 0.807 14 A CB 0.276 18.945 19.000 -0.552 0.000 1.055 14 A HN 0.487 nan 8.150 nan 0.000 0.492 15 E N 0.182 120.214 120.200 -0.279 0.000 2.259 15 E HA 0.352 4.702 4.350 0.000 0.000 0.281 15 E C -1.562 174.797 176.600 -0.401 0.000 1.037 15 E CA 0.316 56.611 56.400 -0.174 0.000 0.854 15 E CB 0.619 30.261 29.700 -0.097 0.000 1.051 15 E HN 0.432 nan 8.360 nan 0.000 0.409 16 F N 1.880 121.774 119.950 -0.094 0.000 2.458 16 F HA 0.287 4.814 4.527 0.000 0.000 0.336 16 F C 0.548 176.288 175.800 -0.100 0.000 1.114 16 F CA -0.618 57.306 58.000 -0.126 0.000 0.987 16 F CB 1.560 40.478 39.000 -0.137 0.000 1.130 16 F HN 0.354 nan 8.300 nan 0.000 0.458 17 E N 2.408 122.614 120.200 0.009 0.000 2.293 17 E HA 0.267 4.617 4.350 0.000 0.000 0.270 17 E C -1.435 175.121 176.600 -0.073 0.000 0.879 17 E CA -0.897 55.485 56.400 -0.030 0.000 0.756 17 E CB 1.582 31.240 29.700 -0.071 0.000 1.208 17 E HN 0.484 nan 8.360 nan 0.000 0.428 18 D N 1.796 122.173 120.400 -0.038 0.000 2.360 18 D HA 0.099 4.740 4.640 0.000 0.000 0.242 18 D C -0.148 176.118 176.300 -0.057 0.000 1.184 18 D CA 0.155 54.134 54.000 -0.034 0.000 0.930 18 D CB 0.307 41.118 40.800 0.019 0.000 1.161 18 D HN 0.267 nan 8.370 nan 0.000 0.447 19 F N 0.868 120.787 119.950 -0.051 0.000 2.572 19 F HA 0.144 4.671 4.527 0.000 0.000 0.370 19 F C -1.406 174.359 175.800 -0.059 0.000 1.103 19 F CA -1.233 56.725 58.000 -0.071 0.000 1.286 19 F CB -0.045 38.891 39.000 -0.106 0.000 1.105 19 F HN -0.006 nan 8.300 nan 0.000 0.583 20 P HA 0.213 nan 4.420 nan 0.000 0.271 20 P C -0.643 176.693 177.300 0.060 0.000 1.216 20 P CA -0.093 63.069 63.100 0.102 0.000 0.771 20 P CB 0.480 32.231 31.700 0.084 0.000 0.864 21 E N 1.835 122.071 120.200 0.059 0.000 1.892 21 E HA 0.370 4.720 4.350 0.000 0.000 0.271 21 E C 0.444 177.105 176.600 0.102 0.000 1.146 21 E CA -0.454 55.977 56.400 0.052 0.000 1.096 21 E CB -0.822 28.981 29.700 0.170 0.000 1.155 21 E HN 0.560 nan 8.360 nan 0.000 0.458 22 T N -3.270 111.216 114.554 -0.113 0.000 2.883 22 T HA 0.500 4.850 4.350 0.000 0.000 0.284 22 T C 1.393 175.960 174.700 -0.221 0.000 1.041 22 T CA 0.207 62.309 62.100 0.002 0.000 1.007 22 T CB 1.416 70.298 68.868 0.023 0.000 1.220 22 T HN 0.492 nan 8.240 nan 0.000 0.552 23 S N -1.081 114.679 115.700 0.100 0.000 2.527 23 S HA 0.098 4.568 4.470 0.000 0.000 0.222 23 S C 0.430 175.019 174.600 -0.017 0.000 0.985 23 S CA -0.264 58.013 58.200 0.130 0.000 0.921 23 S CB -0.452 62.892 63.200 0.240 0.000 0.772 23 S HN 0.684 nan 8.310 nan 0.000 0.529 24 E N 3.555 123.731 120.200 -0.040 0.000 2.417 24 E HA 0.251 4.601 4.350 0.000 0.000 0.261 24 E C -2.470 174.066 176.600 -0.106 0.000 1.000 24 E CA -1.854 54.533 56.400 -0.021 0.000 0.919 24 E CB 0.094 29.807 29.700 0.022 0.000 0.955 24 E HN 0.297 nan 8.360 nan 0.000 0.455 25 P HA 0.007 nan 4.420 nan 0.000 0.269 25 P C -0.626 176.515 177.300 -0.266 0.000 1.209 25 P CA -0.084 62.896 63.100 -0.199 0.000 0.776 25 P CB 0.598 32.211 31.700 -0.145 0.000 0.876 26 V N 3.818 123.511 119.914 -0.368 0.000 2.347 26 V HA 0.267 4.387 4.120 0.000 0.000 0.280 26 V C -0.606 175.299 176.094 -0.315 0.000 1.021 26 V CA -0.331 61.765 62.300 -0.340 0.000 0.847 26 V CB 0.456 32.016 31.823 -0.438 0.000 0.990 26 V HN 0.571 nan 8.190 nan 0.000 0.444 27 W N 5.624 126.718 121.300 -0.344 0.000 2.429 27 W HA 0.690 5.350 4.660 0.000 0.000 0.314 27 W C -0.442 176.047 176.519 -0.050 0.000 1.062 27 W CA -0.548 56.684 57.345 -0.189 0.000 1.211 27 W CB 1.474 30.750 29.460 -0.306 0.000 1.305 27 W HN 0.264 nan 8.180 nan 0.000 0.476 28 I N 5.800 126.582 120.570 0.353 0.000 2.448 28 I HA 0.166 4.337 4.170 0.000 0.000 0.281 28 I C 0.024 176.358 176.117 0.361 0.000 1.027 28 I CA -1.103 60.372 61.300 0.291 0.000 1.111 28 I CB 1.095 39.231 38.000 0.228 0.000 1.236 28 I HN 0.478 nan 8.210 nan 0.000 0.452 29 L N 6.969 128.426 121.223 0.390 0.000 3.895 29 L HA -0.301 4.039 4.340 0.000 0.000 0.511 29 L C 1.297 178.396 176.870 0.382 0.000 1.222 29 L CA 0.856 55.925 54.840 0.381 0.000 0.739 29 L CB -1.681 40.553 42.059 0.293 0.000 1.425 29 L HN 1.081 nan 8.230 nan 0.000 0.817 30 G N -0.844 108.237 108.800 0.468 0.000 2.184 30 G HA2 -0.302 3.658 3.960 0.000 0.000 0.264 30 G HA3 -0.302 3.658 3.960 0.000 0.000 0.264 30 G C 0.277 175.476 174.900 0.498 0.000 0.975 30 G CA 0.430 45.814 45.100 0.473 0.000 0.642 30 G HN 0.379 nan 8.290 nan 0.000 0.536 31 R N 0.253 120.977 120.500 0.373 0.000 2.445 31 R HA 0.580 4.920 4.340 0.000 0.000 0.308 31 R C -0.002 176.034 176.300 -0.440 0.000 0.961 31 R CA -1.006 55.068 56.100 -0.044 0.000 0.862 31 R CB 1.467 31.677 30.300 -0.150 0.000 1.144 31 R HN 0.383 nan 8.270 nan 0.000 0.447 32 K N 2.932 122.741 120.400 -0.985 0.000 2.183 32 K HA 0.381 4.701 4.320 0.000 0.000 0.274 32 K C -1.028 174.965 176.600 -1.012 0.000 1.009 32 K CA -0.272 55.148 56.287 -1.446 0.000 0.888 32 K CB 0.672 32.129 32.500 -1.740 0.000 1.078 32 K HN 0.421 nan 8.250 nan 0.000 0.459 33 Y N 0.194 120.133 120.300 -0.601 0.000 2.605 33 Y HA 0.326 4.876 4.550 0.000 0.000 0.343 33 Y C -0.105 175.557 175.900 -0.398 0.000 1.036 33 Y CA -0.950 56.905 58.100 -0.409 0.000 1.065 33 Y CB 2.377 40.623 38.460 -0.357 0.000 1.288 33 Y HN 0.453 nan 8.280 nan 0.000 0.481 34 S N 1.222 116.849 115.700 -0.122 0.000 2.530 34 S HA 0.271 4.741 4.470 0.000 0.000 0.322 34 S C 0.517 174.959 174.600 -0.263 0.000 1.085 34 S CA -0.522 57.557 58.200 -0.201 0.000 1.096 34 S CB 0.478 63.626 63.200 -0.088 0.000 0.988 34 S HN 0.672 nan 8.310 nan 0.000 0.466 35 I N 5.731 126.024 120.570 -0.461 0.000 2.423 35 I HA -0.049 4.121 4.170 0.000 0.000 0.254 35 I C 1.201 177.131 176.117 -0.312 0.000 1.151 35 I CA 1.616 62.633 61.300 -0.471 0.000 1.421 35 I CB -0.385 37.277 38.000 -0.563 0.000 1.079 35 I HN 0.815 nan 8.210 nan 0.000 0.431 36 F N -0.018 119.882 119.950 -0.084 0.000 2.084 36 F HA -0.167 4.361 4.527 0.000 0.000 0.296 36 F C 2.417 178.183 175.800 -0.057 0.000 1.111 36 F CA 1.461 59.426 58.000 -0.059 0.000 1.224 36 F CB -1.032 37.941 39.000 -0.045 0.000 0.991 36 F HN 0.161 nan 8.300 nan 0.000 0.471 37 T N -3.114 111.521 114.554 0.136 0.000 3.092 37 T HA 0.222 4.572 4.350 0.000 0.000 0.258 37 T C 0.464 175.166 174.700 0.004 0.000 1.031 37 T CA -0.037 62.097 62.100 0.057 0.000 0.925 37 T CB -0.071 68.829 68.868 0.054 0.000 1.036 37 T HN 0.270 nan 8.240 nan 0.000 0.544 38 E N 0.048 120.228 120.200 -0.034 0.000 3.191 38 E HA 0.259 4.609 4.350 0.000 0.000 0.192 38 E C 1.040 177.551 176.600 -0.148 0.000 0.972 38 E CA -0.250 56.120 56.400 -0.049 0.000 1.266 38 E CB 0.693 30.413 29.700 0.035 0.000 1.076 38 E HN 0.272 nan 8.360 nan 0.000 0.462 39 K N 1.068 121.380 120.400 -0.146 0.000 2.057 39 K HA -0.159 4.161 4.320 0.000 0.000 0.207 39 K C 1.229 177.719 176.600 -0.184 0.000 1.049 39 K CA 1.442 57.614 56.287 -0.191 0.000 0.931 39 K CB 0.245 32.676 32.500 -0.116 0.000 0.714 39 K HN 0.075 nan 8.250 nan 0.000 0.440 40 D N 0.901 121.224 120.400 -0.128 0.000 2.123 40 D HA -0.173 4.467 4.640 0.000 0.000 0.196 40 D C 1.837 178.041 176.300 -0.160 0.000 0.992 40 D CA 1.204 55.132 54.000 -0.120 0.000 0.833 40 D CB -0.040 40.709 40.800 -0.085 0.000 0.954 40 D HN 0.394 nan 8.370 nan 0.000 0.455 41 E N 1.008 121.108 120.200 -0.168 0.000 2.110 41 E HA -0.133 4.217 4.350 0.000 0.000 0.193 41 E C 2.557 178.890 176.600 -0.445 0.000 0.988 41 E CA 0.363 56.650 56.400 -0.187 0.000 0.804 41 E CB -0.618 29.073 29.700 -0.015 0.000 0.745 41 E HN 0.396 nan 8.360 nan 0.000 0.458 42 I N 1.251 121.435 120.570 -0.644 0.000 2.142 42 I HA -0.268 3.902 4.170 0.000 0.000 0.240 42 I C 2.690 178.547 176.117 -0.432 0.000 1.078 42 I CA 1.100 61.901 61.300 -0.833 0.000 1.343 42 I CB -0.367 37.183 38.000 -0.751 0.000 1.046 42 I HN 0.011 nan 8.210 nan 0.000 0.405 43 L N -0.009 121.050 121.223 -0.274 0.000 2.079 43 L HA -0.230 4.110 4.340 0.000 0.000 0.210 43 L C 2.749 179.532 176.870 -0.145 0.000 1.081 43 L CA 1.504 56.251 54.840 -0.155 0.000 0.752 43 L CB -0.642 41.354 42.059 -0.104 0.000 0.896 43 L HN 0.311 nan 8.230 nan 0.000 0.433 44 S N -0.424 115.179 115.700 -0.162 0.000 2.383 44 S HA -0.221 4.250 4.470 0.000 0.000 0.227 44 S C 1.775 176.307 174.600 -0.115 0.000 1.026 44 S CA 1.575 59.699 58.200 -0.127 0.000 0.981 44 S CB -0.157 62.960 63.200 -0.138 0.000 0.818 44 S HN 0.423 nan 8.310 nan 0.000 0.472 45 D N 0.561 120.872 120.400 -0.148 0.000 2.117 45 D HA -0.050 4.591 4.640 0.000 0.000 0.198 45 D C 1.967 178.236 176.300 -0.052 0.000 0.982 45 D CA 1.179 55.131 54.000 -0.080 0.000 0.828 45 D CB -0.371 40.379 40.800 -0.083 0.000 0.967 45 D HN 0.319 nan 8.370 nan 0.000 0.464 46 V N 0.934 120.787 119.914 -0.102 0.000 2.358 46 V HA -0.164 3.956 4.120 0.000 0.000 0.246 46 V C 2.585 178.618 176.094 -0.103 0.000 1.047 46 V CA 1.757 63.998 62.300 -0.099 0.000 1.035 46 V CB -0.828 30.918 31.823 -0.128 0.000 0.658 46 V HN 0.264 nan 8.190 nan 0.000 0.452 47 A N -0.673 122.094 122.820 -0.088 0.000 2.015 47 A HA -0.153 4.167 4.320 0.000 0.000 0.219 47 A C 2.433 180.079 177.584 0.103 0.000 1.163 47 A CA 1.868 53.879 52.037 -0.043 0.000 0.646 47 A CB -0.508 18.498 19.000 0.010 0.000 0.806 47 A HN 0.491 nan 8.150 nan 0.000 0.448 48 S N -0.027 115.729 115.700 0.094 0.000 2.423 48 S HA -0.006 4.464 4.470 0.000 0.000 0.231 48 S C 0.916 175.698 174.600 0.304 0.000 1.014 48 S CA 0.206 58.490 58.200 0.140 0.000 0.965 48 S CB -0.175 62.971 63.200 -0.091 0.000 0.785 48 S HN 0.472 nan 8.310 nan 0.000 0.495 49 R N 1.560 122.170 120.500 0.183 0.000 2.623 49 R HA 0.136 4.476 4.340 0.000 0.000 0.271 49 R C -0.177 176.138 176.300 0.025 0.000 1.043 49 R CA -0.010 56.192 56.100 0.170 0.000 1.083 49 R CB -0.351 30.023 30.300 0.123 0.000 0.974 49 R HN 0.318 nan 8.270 nan 0.000 0.436 50 L N 3.232 124.428 121.223 -0.045 0.000 2.418 50 L HA 0.051 4.391 4.340 0.000 0.000 0.274 50 L C 0.050 176.630 176.870 -0.484 0.000 1.135 50 L CA -0.065 54.523 54.840 -0.419 0.000 0.870 50 L CB 0.194 42.008 42.059 -0.409 0.000 1.154 50 L HN 0.475 nan 8.230 nan 0.000 0.462 51 W N 6.343 127.163 121.300 -0.800 0.000 2.391 51 W HA 0.473 5.134 4.660 0.000 0.000 0.311 51 W C -1.414 174.669 176.519 -0.727 0.000 1.087 51 W CA -1.173 55.835 57.345 -0.562 0.000 1.209 51 W CB 0.823 30.072 29.460 -0.352 0.000 1.273 51 W HN 0.124 nan 8.180 nan 0.000 0.482 52 F N 5.500 125.320 119.950 -0.218 0.000 2.499 52 F HA 0.404 4.931 4.527 0.000 0.000 0.333 52 F C 0.841 176.315 175.800 -0.542 0.000 1.138 52 F CA -0.757 57.053 58.000 -0.316 0.000 0.945 52 F CB 1.689 40.598 39.000 -0.151 0.000 1.181 52 F HN 0.268 nan 8.300 nan 0.000 0.435 53 T N -1.103 113.147 114.554 -0.507 0.000 2.870 53 T HA 0.506 4.856 4.350 0.000 0.000 0.277 53 T C -0.336 174.208 174.700 -0.260 0.000 1.000 53 T CA -0.738 61.033 62.100 -0.548 0.000 0.982 53 T CB 0.807 69.227 68.868 -0.746 0.000 1.249 53 T HN 0.376 nan 8.240 nan 0.000 0.589 54 Y N 0.759 120.921 120.300 -0.230 0.000 2.683 54 Y HA 0.328 4.878 4.550 0.000 0.000 0.340 54 Y C 1.468 177.302 175.900 -0.110 0.000 1.245 54 Y CA -0.665 57.329 58.100 -0.176 0.000 1.485 54 Y CB 0.560 38.932 38.460 -0.146 0.000 1.328 54 Y HN 0.255 nan 8.280 nan 0.000 0.603 55 R N 2.130 122.729 120.500 0.166 0.000 2.837 55 R HA 0.468 4.808 4.340 0.000 0.000 0.271 55 R C -1.161 175.180 176.300 0.069 0.000 0.993 55 R CA -1.182 55.019 56.100 0.170 0.000 0.931 55 R CB 2.377 32.873 30.300 0.328 0.000 1.206 55 R HN 0.713 nan 8.270 nan 0.000 0.474 56 K N -0.046 120.334 120.400 -0.033 0.000 2.482 56 K HA 0.446 4.766 4.320 0.000 0.000 0.257 56 K C -0.318 176.152 176.600 -0.217 0.000 0.969 56 K CA -0.795 55.350 56.287 -0.236 0.000 0.842 56 K CB 1.427 33.842 32.500 -0.141 0.000 1.359 56 K HN 0.407 nan 8.250 nan 0.000 0.441 57 N N -0.098 118.411 118.700 -0.318 0.000 2.741 57 N HA -0.161 4.579 4.740 0.000 0.000 0.250 57 N C -0.908 174.569 175.510 -0.055 0.000 1.115 57 N CA 1.266 54.215 53.050 -0.168 0.000 0.724 57 N CB -1.568 36.883 38.487 -0.059 0.000 1.090 57 N HN 0.592 nan 8.380 nan 0.000 0.558 58 F N -0.893 119.097 119.950 0.067 0.000 2.403 58 F HA 0.756 5.283 4.527 0.000 0.000 0.326 58 F C -2.072 173.814 175.800 0.144 0.000 1.081 58 F CA -3.284 54.784 58.000 0.113 0.000 1.041 58 F CB -0.675 38.433 39.000 0.180 0.000 1.234 58 F HN -0.264 nan 8.300 nan 0.000 0.503 59 P HA 0.075 nan 4.420 nan 0.000 0.261 59 P C -0.576 177.030 177.300 0.510 0.000 1.173 59 P CA 0.284 63.596 63.100 0.352 0.000 0.760 59 P CB 0.165 31.973 31.700 0.180 0.000 0.783 60 A N 4.770 127.751 122.820 0.269 0.000 2.567 60 A HA 0.015 4.336 4.320 0.000 0.000 0.240 60 A C 0.523 178.255 177.584 0.248 0.000 1.053 60 A CA 0.020 52.187 52.037 0.216 0.000 0.755 60 A CB -0.726 18.337 19.000 0.105 0.000 0.978 60 A HN 0.522 nan 8.150 nan 0.000 0.507 61 I N 2.419 123.109 120.570 0.200 0.000 2.581 61 I HA 0.231 4.402 4.170 0.000 0.000 0.285 61 I C 1.502 177.674 176.117 0.091 0.000 1.129 61 I CA 1.438 62.813 61.300 0.126 0.000 1.397 61 I CB -0.008 38.000 38.000 0.013 0.000 1.399 61 I HN 1.039 nan 8.210 nan 0.000 0.537 62 G N 4.449 113.309 108.800 0.099 0.000 2.143 62 G HA2 -0.204 3.756 3.960 0.000 0.000 0.248 62 G HA3 -0.204 3.756 3.960 0.000 0.000 0.248 62 G C 1.005 175.929 174.900 0.039 0.000 0.991 62 G CA 0.246 45.374 45.100 0.047 0.000 0.689 62 G HN 1.389 nan 8.290 nan 0.000 0.522 63 G N -1.646 107.190 108.800 0.061 0.000 2.396 63 G HA2 -0.131 3.829 3.960 0.000 0.000 0.242 63 G HA3 -0.131 3.829 3.960 0.000 0.000 0.242 63 G C 1.468 176.389 174.900 0.035 0.000 1.069 63 G CA 2.042 47.169 45.100 0.044 0.000 0.633 63 G HN 2.329 nan 8.290 nan 0.000 0.517 64 T N -1.396 113.172 114.554 0.025 0.000 3.043 64 T HA 0.594 4.944 4.350 0.000 0.000 0.272 64 T C 1.323 176.025 174.700 0.004 0.000 0.990 64 T CA 1.101 63.208 62.100 0.011 0.000 0.897 64 T CB 0.876 69.742 68.868 -0.002 0.000 1.111 64 T HN 1.410 nan 8.240 nan 0.000 0.529 65 G N 2.199 111.008 108.800 0.016 0.000 2.535 65 G HA2 0.592 4.552 3.960 0.000 0.000 0.282 65 G HA3 0.592 4.552 3.960 0.000 0.000 0.282 65 G C -2.660 172.258 174.900 0.030 0.000 1.350 65 G CA -1.621 43.479 45.100 -0.000 0.000 1.039 65 G HN 0.174 nan 8.290 nan 0.000 0.509 66 P HA 0.129 nan 4.420 nan 0.000 0.268 66 P C 0.675 178.041 177.300 0.110 0.000 1.208 66 P CA 0.352 63.508 63.100 0.095 0.000 0.777 66 P CB 0.680 32.517 31.700 0.227 0.000 0.875 67 T N -3.068 111.418 114.554 -0.114 0.000 3.085 67 T HA 0.321 4.671 4.350 0.000 0.000 0.264 67 T C 0.283 174.242 174.700 -1.234 0.000 1.019 67 T CA -0.230 61.588 62.100 -0.470 0.000 0.910 67 T CB -0.171 68.539 68.868 -0.264 0.000 1.059 67 T HN 0.378 nan 8.240 nan 0.000 0.542 68 S N 1.317 116.599 115.700 -0.697 0.000 2.535 68 S HA 0.390 4.861 4.470 0.000 0.000 0.272 68 S C -0.994 173.588 174.600 -0.029 0.000 1.149 68 S CA -0.532 57.354 58.200 -0.523 0.000 0.888 68 S CB 1.564 64.573 63.200 -0.317 0.000 1.110 68 S HN 0.334 nan 8.310 nan 0.000 0.463 69 D N 1.821 122.122 120.400 -0.164 0.000 2.395 69 D HA 0.089 4.729 4.640 0.000 0.000 0.213 69 D C 0.087 175.704 176.300 -1.139 0.000 1.110 69 D CA -0.070 53.362 54.000 -0.947 0.000 0.835 69 D CB -0.288 39.859 40.800 -1.088 0.000 0.965 69 D HN 0.441 nan 8.370 nan 0.000 0.505 70 T N 0.735 114.792 114.554 -0.830 0.000 2.866 70 T HA 0.342 4.693 4.350 0.000 0.000 0.293 70 T C 1.473 175.546 174.700 -1.045 0.000 1.005 70 T CA 1.351 62.663 62.100 -1.314 0.000 1.162 70 T CB 0.644 69.144 68.868 -0.613 0.000 0.968 70 T HN 0.508 nan 8.240 nan 0.000 0.530 71 G N 2.982 111.008 108.800 -1.290 0.000 2.175 71 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 71 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 71 G C 0.625 175.260 174.900 -0.442 0.000 0.982 71 G CA 0.406 44.767 45.100 -1.231 0.000 0.641 71 G HN 0.900 nan 8.290 nan 0.000 0.527 72 W N -2.059 119.094 121.300 -0.246 0.000 2.166 72 W HA 0.389 5.049 4.660 0.000 0.000 0.196 72 W C 1.133 177.732 176.519 0.133 0.000 0.895 72 W CA 0.571 57.912 57.345 -0.006 0.000 1.069 72 W CB -0.275 29.136 29.460 -0.082 0.000 0.798 72 W HN 0.666 nan 8.180 nan 0.000 0.647 73 G N 2.337 110.895 108.800 -0.404 0.000 3.371 73 G HA2 0.066 4.026 3.960 0.000 0.000 0.248 73 G HA3 0.066 4.026 3.960 0.000 0.000 0.248 73 G C 1.225 176.054 174.900 -0.119 0.000 1.161 73 G CA 0.887 45.749 45.100 -0.395 0.000 0.796 73 G HN 0.333 nan 8.290 nan 0.000 0.539 74 C N -1.341 118.023 119.300 0.106 0.000 2.425 74 C HA -0.022 4.438 4.460 0.000 0.000 0.277 74 C C 2.503 177.464 174.990 -0.048 0.000 1.280 74 C CA 1.146 60.102 59.018 -0.104 0.000 1.744 74 C CB -0.757 26.909 27.740 -0.124 0.000 1.989 74 C HN 0.358 nan 8.230 nan 0.000 0.491 75 M N 0.886 120.475 119.600 -0.018 0.000 2.254 75 M HA 0.162 4.643 4.480 0.000 0.000 0.265 75 M C 1.790 177.982 176.300 -0.180 0.000 1.066 75 M CA 1.529 56.723 55.300 -0.177 0.000 1.123 75 M CB -0.813 31.412 32.600 -0.625 0.000 1.388 75 M HN 0.302 nan 8.290 nan 0.000 0.425 76 L N -0.210 120.880 121.223 -0.223 0.000 2.093 76 L HA -0.110 4.231 4.340 0.000 0.000 0.208 76 L C 2.414 179.205 176.870 -0.132 0.000 1.085 76 L CA 1.384 56.124 54.840 -0.167 0.000 0.755 76 L CB -1.017 40.910 42.059 -0.220 0.000 0.904 76 L HN 0.198 nan 8.230 nan 0.000 0.435 77 R N -1.082 119.328 120.500 -0.150 0.000 2.092 77 R HA -0.045 4.295 4.340 0.000 0.000 0.231 77 R C 2.328 178.592 176.300 -0.059 0.000 1.119 77 R CA 1.347 57.379 56.100 -0.113 0.000 0.970 77 R CB -1.499 28.694 30.300 -0.179 0.000 0.864 77 R HN 0.367 nan 8.270 nan 0.000 0.440 78 C N -0.381 118.880 119.300 -0.064 0.000 2.457 78 C HA 0.032 4.492 4.460 0.000 0.000 0.278 78 C C 2.725 177.641 174.990 -0.122 0.000 1.309 78 C CA 0.662 59.656 59.018 -0.039 0.000 1.735 78 C CB -1.307 26.453 27.740 0.034 0.000 1.992 78 C HN 0.614 nan 8.230 nan 0.000 0.493 79 G N -0.196 108.550 108.800 -0.090 0.000 2.418 79 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 79 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 79 G C 1.575 176.429 174.900 -0.077 0.000 1.158 79 G CA 0.587 45.638 45.100 -0.082 0.000 0.771 79 G HN 0.664 nan 8.290 nan 0.000 0.545 80 Q N -0.574 119.180 119.800 -0.077 0.000 2.084 80 Q HA -0.003 4.337 4.340 0.000 0.000 0.202 80 Q C 2.704 178.585 176.000 -0.199 0.000 0.978 80 Q CA 1.222 56.965 55.803 -0.101 0.000 0.844 80 Q CB -0.211 28.357 28.738 -0.283 0.000 0.898 80 Q HN 0.476 nan 8.270 nan 0.000 0.426 81 M N -0.058 119.485 119.600 -0.095 0.000 2.117 81 M HA -0.156 4.324 4.480 0.000 0.000 0.262 81 M C 2.285 178.278 176.300 -0.512 0.000 1.065 81 M CA 1.251 56.450 55.300 -0.167 0.000 1.114 81 M CB -0.210 32.318 32.600 -0.121 0.000 1.361 81 M HN 0.269 nan 8.290 nan 0.000 0.408 82 I N -0.497 119.640 120.570 -0.721 0.000 2.353 82 I HA -0.275 3.895 4.170 0.000 0.000 0.248 82 I C 2.108 178.114 176.117 -0.185 0.000 1.119 82 I CA 1.198 62.148 61.300 -0.583 0.000 1.417 82 I CB -0.001 37.757 38.000 -0.403 0.000 1.078 82 I HN 0.111 nan 8.210 nan 0.000 0.421 83 F N 1.227 121.022 119.950 -0.257 0.000 2.259 83 F HA -0.046 4.481 4.527 0.000 0.000 0.298 83 F C 2.391 178.098 175.800 -0.155 0.000 1.088 83 F CA 1.192 59.080 58.000 -0.186 0.000 1.358 83 F CB -0.357 38.533 39.000 -0.182 0.000 1.040 83 F HN 0.075 nan 8.300 nan 0.000 0.505 84 A N -0.533 122.168 122.820 -0.198 0.000 1.930 84 A HA -0.236 4.084 4.320 0.000 0.000 0.217 84 A C 2.051 179.534 177.584 -0.168 0.000 1.175 84 A CA 1.650 53.500 52.037 -0.313 0.000 0.627 84 A CB -0.814 17.822 19.000 -0.606 0.000 0.815 84 A HN 0.424 nan 8.150 nan 0.000 0.443 85 Q N 0.190 119.909 119.800 -0.134 0.000 2.124 85 Q HA -0.044 4.296 4.340 0.000 0.000 0.202 85 Q C 1.942 177.812 176.000 -0.216 0.000 0.977 85 Q CA 2.147 57.919 55.803 -0.053 0.000 0.850 85 Q CB -0.627 28.176 28.738 0.107 0.000 0.901 85 Q HN 0.544 nan 8.270 nan 0.000 0.429 86 A N -0.241 122.357 122.820 -0.370 0.000 1.873 86 A HA -0.101 4.220 4.320 0.000 0.000 0.215 86 A C 1.952 179.049 177.584 -0.813 0.000 1.186 86 A CA 1.373 52.986 52.037 -0.705 0.000 0.616 86 A CB -0.676 17.912 19.000 -0.686 0.000 0.823 86 A HN 0.412 nan 8.150 nan 0.000 0.442 87 L N -0.464 120.454 121.223 -0.508 0.000 2.083 87 L HA -0.130 4.211 4.340 0.000 0.000 0.209 87 L C 2.537 179.282 176.870 -0.208 0.000 1.083 87 L CA 1.245 55.909 54.840 -0.294 0.000 0.752 87 L CB -0.596 41.483 42.059 0.032 0.000 0.899 87 L HN 0.205 nan 8.230 nan 0.000 0.433 88 V N -1.678 118.129 119.914 -0.178 0.000 2.295 88 V HA -0.348 3.773 4.120 0.000 0.000 0.246 88 V C 2.490 178.496 176.094 -0.147 0.000 1.049 88 V CA 1.872 64.095 62.300 -0.128 0.000 1.024 88 V CB -0.537 31.272 31.823 -0.024 0.000 0.648 88 V HN 0.563 nan 8.190 nan 0.000 0.447 89 C N -0.668 118.468 119.300 -0.274 0.000 2.440 89 C HA -0.084 4.376 4.460 0.000 0.000 0.278 89 C C 2.884 177.726 174.990 -0.246 0.000 1.295 89 C CA 0.831 59.704 59.018 -0.242 0.000 1.738 89 C CB -1.122 26.393 27.740 -0.375 0.000 1.987 89 C HN 0.493 nan 8.230 nan 0.000 0.492 90 R N 0.116 120.292 120.500 -0.541 0.000 2.090 90 R HA -0.062 4.278 4.340 0.000 0.000 0.228 90 R C 1.828 177.901 176.300 -0.378 0.000 1.110 90 R CA 1.517 57.413 56.100 -0.340 0.000 0.973 90 R CB -0.441 29.545 30.300 -0.524 0.000 0.869 90 R HN 0.629 nan 8.270 nan 0.000 0.440 91 H N -0.810 118.149 119.070 -0.185 0.000 2.557 91 H HA 0.146 4.702 4.556 0.000 0.000 0.281 91 H C 1.834 177.128 175.328 -0.058 0.000 0.990 91 H CA 0.689 56.650 56.048 -0.145 0.000 1.278 91 H CB 0.571 30.210 29.762 -0.206 0.000 1.451 91 H HN 0.144 nan 8.280 nan 0.000 0.516 92 L N -0.825 120.409 121.223 0.019 0.000 2.500 92 L HA 0.334 4.675 4.340 0.000 0.000 0.219 92 L C 0.628 177.568 176.870 0.116 0.000 1.057 92 L CA 0.412 55.248 54.840 -0.007 0.000 0.854 92 L CB 0.694 42.567 42.059 -0.310 0.000 1.078 92 L HN 0.267 nan 8.230 nan 0.000 0.480 93 G N 0.684 109.551 108.800 0.112 0.000 2.697 93 G HA2 -0.196 3.764 3.960 0.000 0.000 0.686 93 G HA3 -0.196 3.764 3.960 0.000 0.000 0.686 93 G C -0.085 174.947 174.900 0.219 0.000 1.179 93 G CA -0.156 45.043 45.100 0.165 0.000 0.765 93 G HN 0.095 nan 8.290 nan 0.000 0.649 94 R N 0.166 120.786 120.500 0.199 0.000 2.193 94 R HA -0.008 4.332 4.340 0.000 0.000 0.229 94 R C 1.700 178.131 176.300 0.218 0.000 1.110 94 R CA 2.358 58.584 56.100 0.211 0.000 0.988 94 R CB -0.113 30.304 30.300 0.196 0.000 0.871 94 R HN 0.557 nan 8.270 nan 0.000 0.458 95 D N -1.062 119.460 120.400 0.203 0.000 2.355 95 D HA -0.099 4.541 4.640 0.000 0.000 0.218 95 D C -0.117 176.294 176.300 0.185 0.000 1.004 95 D CA 0.209 54.308 54.000 0.164 0.000 0.880 95 D CB -0.211 40.665 40.800 0.126 0.000 0.911 95 D HN 0.237 nan 8.370 nan 0.000 0.528 96 W N 2.501 123.852 121.300 0.086 0.000 2.181 96 W HA 0.130 4.790 4.660 0.000 0.000 0.335 96 W C 0.083 176.653 176.519 0.086 0.000 1.310 96 W CA -0.001 57.394 57.345 0.083 0.000 1.226 96 W CB 0.555 30.077 29.460 0.102 0.000 1.155 96 W HN -0.333 nan 8.180 nan 0.000 0.565 97 R N 4.618 124.483 120.500 -1.058 0.000 2.725 97 R HA 0.190 4.530 4.340 0.000 0.000 0.277 97 R C -1.825 173.638 176.300 -1.393 0.000 0.987 97 R CA -1.012 54.480 56.100 -1.013 0.000 0.901 97 R CB 1.195 31.228 30.300 -0.445 0.000 1.207 97 R HN 0.738 nan 8.270 nan 0.000 0.463 98 W N 2.501 123.047 121.300 -1.255 0.000 2.390 98 W HA 0.440 5.100 4.660 0.000 0.000 0.312 98 W C -0.833 175.370 176.519 -0.528 0.000 1.123 98 W CA 0.126 56.940 57.345 -0.884 0.000 1.202 98 W CB 1.328 30.324 29.460 -0.774 0.000 1.251 98 W HN 0.360 nan 8.180 nan 0.000 0.511 99 T N 6.135 120.048 114.554 -1.069 0.000 2.916 99 T HA 0.233 4.583 4.350 0.000 0.000 0.298 99 T C -0.515 173.514 174.700 -1.118 0.000 1.031 99 T CA -0.826 60.717 62.100 -0.929 0.000 0.993 99 T CB 1.698 70.264 68.868 -0.502 0.000 1.045 99 T HN 0.373 nan 8.240 nan 0.000 0.454 100 Q N 1.583 120.795 119.800 -0.979 0.000 2.394 100 Q HA 0.353 4.693 4.340 0.000 0.000 0.248 100 Q C 0.257 176.049 176.000 -0.347 0.000 0.992 100 Q CA -0.208 55.209 55.803 -0.643 0.000 0.888 100 Q CB 0.767 29.265 28.738 -0.399 0.000 1.257 100 Q HN 0.647 nan 8.270 nan 0.000 0.462 101 R N -0.734 119.646 120.500 -0.200 0.000 3.963 101 R HA -0.116 4.224 4.340 0.000 0.000 0.394 101 R C -0.587 175.646 176.300 -0.112 0.000 1.131 101 R CA 0.814 56.844 56.100 -0.117 0.000 1.059 101 R CB -0.883 29.353 30.300 -0.108 0.000 1.614 101 R HN 0.431 nan 8.270 nan 0.000 0.546 102 K N 1.083 121.394 120.400 -0.148 0.000 2.318 102 K HA 0.363 4.683 4.320 0.000 0.000 0.249 102 K C -0.345 176.247 176.600 -0.013 0.000 0.942 102 K CA -1.197 55.028 56.287 -0.104 0.000 0.808 102 K CB 1.874 34.268 32.500 -0.177 0.000 1.189 102 K HN -0.083 nan 8.250 nan 0.000 0.428 103 R N 2.464 122.993 120.500 0.049 0.000 2.248 103 R HA 0.083 4.424 4.340 0.000 0.000 0.328 103 R C -0.320 176.095 176.300 0.192 0.000 1.067 103 R CA 0.112 56.302 56.100 0.150 0.000 0.924 103 R CB 0.314 30.688 30.300 0.122 0.000 1.013 103 R HN 0.307 nan 8.270 nan 0.000 0.454 104 Q N 4.962 124.942 119.800 0.300 0.000 2.260 104 Q HA 0.364 4.704 4.340 0.000 0.000 0.242 104 Q C -2.018 174.217 176.000 0.393 0.000 0.932 104 Q CA -2.245 53.720 55.803 0.269 0.000 0.891 104 Q CB 0.510 29.240 28.738 -0.013 0.000 1.222 104 Q HN 0.542 nan 8.270 nan 0.000 0.453 105 P HA -0.009 nan 4.420 nan 0.000 0.269 105 P C 0.047 177.590 177.300 0.404 0.000 1.217 105 P CA -0.067 63.213 63.100 0.299 0.000 0.783 105 P CB 0.577 32.407 31.700 0.216 0.000 0.898 106 D N -0.107 120.495 120.400 0.337 0.000 2.178 106 D HA -0.113 4.527 4.640 0.000 0.000 0.201 106 D C 1.755 178.223 176.300 0.280 0.000 0.980 106 D CA 1.468 55.673 54.000 0.341 0.000 0.842 106 D CB -0.448 40.459 40.800 0.179 0.000 0.948 106 D HN 0.223 nan 8.370 nan 0.000 0.472 107 S N -0.246 115.593 115.700 0.232 0.000 2.399 107 S HA -0.186 4.284 4.470 0.000 0.000 0.231 107 S C 1.717 176.422 174.600 0.176 0.000 1.022 107 S CA 0.520 58.862 58.200 0.236 0.000 0.983 107 S CB -0.311 63.063 63.200 0.290 0.000 0.803 107 S HN 0.402 nan 8.310 nan 0.000 0.480 108 Y N 1.535 121.822 120.300 -0.021 0.000 2.145 108 Y HA -0.167 4.383 4.550 0.000 0.000 0.286 108 Y C 1.628 177.414 175.900 -0.190 0.000 1.145 108 Y CA 1.401 59.366 58.100 -0.226 0.000 1.148 108 Y CB -0.678 37.577 38.460 -0.341 0.000 0.981 108 Y HN 0.234 nan 8.280 nan 0.000 0.507 109 F N -0.311 119.579 119.950 -0.100 0.000 2.293 109 F HA -0.149 4.379 4.527 0.000 0.000 0.300 109 F C 2.599 178.268 175.800 -0.219 0.000 1.086 109 F CA 1.459 59.326 58.000 -0.221 0.000 1.375 109 F CB -0.609 38.386 39.000 -0.008 0.000 1.045 109 F HN -0.018 nan 8.300 nan 0.000 0.516 110 S N -0.244 115.436 115.700 -0.033 0.000 2.387 110 S HA -0.110 4.360 4.470 0.000 0.000 0.226 110 S C 2.284 176.864 174.600 -0.033 0.000 1.026 110 S CA 0.986 59.064 58.200 -0.204 0.000 0.972 110 S CB -0.362 62.455 63.200 -0.638 0.000 0.814 110 S HN 0.117 nan 8.310 nan 0.000 0.477 111 V N 2.117 122.094 119.914 0.104 0.000 2.270 111 V HA -0.124 3.997 4.120 0.000 0.000 0.245 111 V C 2.210 178.414 176.094 0.183 0.000 1.043 111 V CA 1.421 63.867 62.300 0.243 0.000 1.014 111 V CB -0.607 31.301 31.823 0.142 0.000 0.645 111 V HN 0.426 nan 8.190 nan 0.000 0.447 112 L N 0.379 121.521 121.223 -0.134 0.000 2.042 112 L HA -0.265 4.076 4.340 0.000 0.000 0.210 112 L C 2.445 179.262 176.870 -0.089 0.000 1.076 112 L CA 2.449 57.170 54.840 -0.199 0.000 0.749 112 L CB -0.530 41.173 42.059 -0.593 0.000 0.893 112 L HN 0.493 nan 8.230 nan 0.000 0.432 113 N N 0.148 118.781 118.700 -0.112 0.000 2.149 113 N HA -0.193 4.548 4.740 0.000 0.000 0.188 113 N C 1.605 177.030 175.510 -0.142 0.000 1.019 113 N CA 1.503 54.480 53.050 -0.123 0.000 0.857 113 N CB -0.112 38.295 38.487 -0.133 0.000 0.997 113 N HN 0.395 nan 8.380 nan 0.000 0.426 114 A N -1.540 121.219 122.820 -0.101 0.000 2.216 114 A HA 0.015 4.335 4.320 0.000 0.000 0.214 114 A C 0.968 178.233 177.584 -0.531 0.000 1.160 114 A CA 0.750 52.635 52.037 -0.253 0.000 0.725 114 A CB -0.589 18.375 19.000 -0.060 0.000 0.784 114 A HN 0.415 nan 8.150 nan 0.000 0.472 115 F N -0.917 118.961 119.950 -0.120 0.000 2.706 115 F HA 0.327 4.855 4.527 0.000 0.000 0.313 115 F C 0.463 176.100 175.800 -0.271 0.000 1.096 115 F CA -0.885 56.935 58.000 -0.300 0.000 1.219 115 F CB 0.357 38.931 39.000 -0.709 0.000 1.051 115 F HN -0.048 nan 8.300 nan 0.000 0.568 116 I N 1.381 121.905 120.570 -0.077 0.000 2.813 116 I HA -0.126 4.044 4.170 0.000 0.000 0.287 116 I C 0.088 176.165 176.117 -0.065 0.000 1.196 116 I CA 0.201 61.482 61.300 -0.031 0.000 1.421 116 I CB 0.040 38.002 38.000 -0.063 0.000 1.365 116 I HN 0.144 nan 8.210 nan 0.000 0.591 117 D N 5.744 126.141 120.400 -0.005 0.000 2.688 117 D HA 0.264 4.904 4.640 0.000 0.000 0.228 117 D C 0.328 176.531 176.300 -0.162 0.000 1.116 117 D CA 0.140 54.096 54.000 -0.074 0.000 1.023 117 D CB -0.034 40.730 40.800 -0.059 0.000 1.100 117 D HN 0.278 nan 8.370 nan 0.000 0.487 118 R N 0.847 121.131 120.500 -0.359 0.000 2.651 118 R HA 0.127 4.468 4.340 0.000 0.000 0.278 118 R C 1.010 176.943 176.300 -0.610 0.000 1.010 118 R CA -0.834 54.934 56.100 -0.552 0.000 0.896 118 R CB 1.100 31.231 30.300 -0.282 0.000 1.211 118 R HN 0.074 nan 8.270 nan 0.000 0.456 119 K N 1.583 121.568 120.400 -0.690 0.000 2.286 119 K HA -0.163 4.157 4.320 0.000 0.000 0.203 119 K C 0.251 176.662 176.600 -0.316 0.000 1.045 119 K CA 1.922 57.970 56.287 -0.399 0.000 0.935 119 K CB 0.055 32.400 32.500 -0.259 0.000 0.737 119 K HN 0.580 nan 8.250 nan 0.000 0.460 120 D N 0.667 120.876 120.400 -0.319 0.000 2.340 120 D HA -0.002 4.639 4.640 0.000 0.000 0.220 120 D C -0.224 175.818 176.300 -0.431 0.000 1.039 120 D CA -0.107 53.695 54.000 -0.330 0.000 0.866 120 D CB 0.144 40.781 40.800 -0.272 0.000 0.913 120 D HN -0.023 nan 8.370 nan 0.000 0.523 121 S N 0.143 115.597 115.700 -0.410 0.000 2.499 121 S HA 0.166 4.636 4.470 0.000 0.000 0.279 121 S C 0.380 174.681 174.600 -0.498 0.000 1.219 121 S CA -0.669 57.252 58.200 -0.466 0.000 1.062 121 S CB 0.758 63.751 63.200 -0.344 0.000 0.978 121 S HN 0.027 nan 8.310 nan 0.000 0.489 122 Y N 1.381 121.362 120.300 -0.533 0.000 2.151 122 Y HA -0.185 4.365 4.550 0.000 0.000 0.284 122 Y C 0.994 176.339 175.900 -0.924 0.000 1.166 122 Y CA 1.469 59.084 58.100 -0.807 0.000 1.163 122 Y CB -0.437 37.321 38.460 -1.169 0.000 0.974 122 Y HN 0.731 nan 8.280 nan 0.000 0.511 123 Y N -0.571 119.553 120.300 -0.294 0.000 2.734 123 Y HA 0.296 4.846 4.550 0.000 0.000 0.278 123 Y C 0.819 176.532 175.900 -0.311 0.000 1.108 123 Y CA -0.745 57.132 58.100 -0.372 0.000 1.211 123 Y CB -0.243 37.833 38.460 -0.640 0.000 1.182 123 Y HN -0.139 nan 8.280 nan 0.000 0.547 124 S N -0.476 115.109 115.700 -0.191 0.000 2.589 124 S HA 0.011 4.481 4.470 0.000 0.000 0.265 124 S C 1.236 175.785 174.600 -0.086 0.000 1.342 124 S CA -0.587 57.530 58.200 -0.138 0.000 1.005 124 S CB 1.125 64.236 63.200 -0.148 0.000 0.909 124 S HN 0.397 nan 8.310 nan 0.000 0.555 125 I N 1.131 121.625 120.570 -0.126 0.000 2.361 125 I HA -0.143 4.027 4.170 0.000 0.000 0.251 125 I C 1.934 177.964 176.117 -0.145 0.000 1.133 125 I CA 1.795 62.981 61.300 -0.189 0.000 1.413 125 I CB -0.608 37.156 38.000 -0.393 0.000 1.073 125 I HN 0.796 nan 8.210 nan 0.000 0.424 126 H N 0.010 118.949 119.070 -0.218 0.000 2.293 126 H HA -0.121 4.435 4.556 0.000 0.000 0.300 126 H C 2.189 177.463 175.328 -0.090 0.000 1.082 126 H CA 1.765 57.734 56.048 -0.131 0.000 1.308 126 H CB -0.433 29.235 29.762 -0.156 0.000 1.375 126 H HN 0.323 nan 8.280 nan 0.000 0.495 127 Q N 0.188 119.995 119.800 0.012 0.000 2.119 127 Q HA -0.066 4.274 4.340 0.000 0.000 0.201 127 Q C 2.618 178.604 176.000 -0.023 0.000 0.972 127 Q CA 0.935 56.703 55.803 -0.057 0.000 0.847 127 Q CB -0.197 28.454 28.738 -0.144 0.000 0.903 127 Q HN 0.524 nan 8.270 nan 0.000 0.433 128 I N 0.498 121.069 120.570 0.002 0.000 2.142 128 I HA -0.264 3.907 4.170 0.000 0.000 0.240 128 I C 2.360 178.560 176.117 0.138 0.000 1.078 128 I CA 1.098 62.432 61.300 0.057 0.000 1.343 128 I CB -0.474 37.558 38.000 0.054 0.000 1.046 128 I HN 0.065 nan 8.210 nan 0.000 0.405 129 A N 0.077 122.976 122.820 0.132 0.000 1.877 129 A HA -0.273 4.048 4.320 0.000 0.000 0.216 129 A C 2.262 179.917 177.584 0.117 0.000 1.186 129 A CA 1.696 53.843 52.037 0.184 0.000 0.620 129 A CB -0.692 18.405 19.000 0.161 0.000 0.822 129 A HN 0.465 nan 8.150 nan 0.000 0.443 130 Q N -2.001 117.831 119.800 0.053 0.000 2.167 130 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 130 Q C 2.043 178.049 176.000 0.009 0.000 0.970 130 Q CA 1.628 57.442 55.803 0.019 0.000 0.855 130 Q CB -0.162 28.574 28.738 -0.003 0.000 0.911 130 Q HN 0.669 nan 8.270 nan 0.000 0.438 131 M N -0.469 119.136 119.600 0.008 0.000 2.319 131 M HA 0.025 4.505 4.480 0.000 0.000 0.265 131 M C 1.718 177.999 176.300 -0.030 0.000 1.068 131 M CA 1.415 56.708 55.300 -0.012 0.000 1.118 131 M CB -0.269 32.321 32.600 -0.016 0.000 1.395 131 M HN 0.147 nan 8.290 nan 0.000 0.435 132 G N -0.852 107.948 108.800 0.000 0.000 2.448 132 G HA2 -0.115 3.845 3.960 0.000 0.000 0.219 132 G HA3 -0.115 3.845 3.960 0.000 0.000 0.219 132 G C 1.387 176.238 174.900 -0.082 0.000 1.127 132 G CA 1.009 46.045 45.100 -0.106 0.000 0.766 132 G HN 0.400 nan 8.290 nan 0.000 0.552 133 V N 1.555 121.462 119.914 -0.013 0.000 2.332 133 V HA -0.112 4.008 4.120 0.000 0.000 0.248 133 V C 3.077 179.147 176.094 -0.040 0.000 1.055 133 V CA 1.932 64.221 62.300 -0.019 0.000 1.038 133 V CB -1.016 30.800 31.823 -0.011 0.000 0.651 133 V HN 0.429 nan 8.190 nan 0.000 0.450 134 G N -0.651 108.123 108.800 -0.043 0.000 2.535 134 G HA2 -0.159 3.801 3.960 0.000 0.000 0.218 134 G HA3 -0.159 3.801 3.960 0.000 0.000 0.218 134 G C 1.278 176.139 174.900 -0.065 0.000 1.122 134 G CA 0.362 45.436 45.100 -0.044 0.000 0.769 134 G HN 0.502 nan 8.290 nan 0.000 0.549 135 E N -0.050 120.090 120.200 -0.099 0.000 2.474 135 E HA 0.181 4.531 4.350 0.000 0.000 0.195 135 E C 1.600 178.134 176.600 -0.109 0.000 1.039 135 E CA 0.442 56.765 56.400 -0.128 0.000 0.881 135 E CB 0.205 29.776 29.700 -0.216 0.000 0.970 135 E HN 0.385 nan 8.360 nan 0.000 0.486 136 G N 1.994 110.748 108.800 -0.076 0.000 2.142 136 G HA2 -0.201 3.759 3.960 0.000 0.000 0.225 136 G HA3 -0.201 3.759 3.960 0.000 0.000 0.225 136 G C -0.061 174.817 174.900 -0.036 0.000 1.015 136 G CA -0.156 44.915 45.100 -0.049 0.000 0.716 136 G HN -0.026 nan 8.290 nan 0.000 0.508 137 K N 0.954 121.330 120.400 -0.041 0.000 2.502 137 K HA 0.541 4.861 4.320 0.000 0.000 0.254 137 K C 0.052 176.693 176.600 0.068 0.000 0.947 137 K CA -0.523 55.784 56.287 0.032 0.000 0.834 137 K CB 1.728 34.241 32.500 0.022 0.000 1.112 137 K HN 0.147 nan 8.250 nan 0.000 0.427 138 S N 2.589 118.314 115.700 0.042 0.000 2.576 138 S HA 0.269 4.739 4.470 0.000 0.000 0.276 138 S C 0.967 175.539 174.600 -0.047 0.000 1.339 138 S CA -0.576 57.618 58.200 -0.010 0.000 1.039 138 S CB 0.402 63.580 63.200 -0.037 0.000 0.902 138 S HN 0.375 nan 8.310 nan 0.000 0.516 139 I N 2.202 122.704 120.570 -0.113 0.000 2.845 139 I HA 0.112 4.282 4.170 0.000 0.000 0.296 139 I C 1.526 177.315 176.117 -0.547 0.000 1.216 139 I CA 0.943 62.082 61.300 -0.269 0.000 1.438 139 I CB -0.218 37.638 38.000 -0.240 0.000 1.342 139 I HN 0.995 nan 8.210 nan 0.000 0.577 140 G N 2.836 110.988 108.800 -1.081 0.000 2.194 140 G HA2 -0.229 3.731 3.960 0.000 0.000 0.236 140 G HA3 -0.229 3.731 3.960 0.000 0.000 0.236 140 G C 0.176 174.766 174.900 -0.517 0.000 0.987 140 G CA 0.174 44.397 45.100 -1.461 0.000 0.635 140 G HN 0.967 nan 8.290 nan 0.000 0.520 141 Q N -0.663 119.018 119.800 -0.199 0.000 2.243 141 Q HA 0.566 4.906 4.340 0.000 0.000 0.252 141 Q C -0.202 175.906 176.000 0.179 0.000 0.909 141 Q CA -0.209 55.636 55.803 0.072 0.000 0.922 141 Q CB 0.704 29.514 28.738 0.120 0.000 1.215 141 Q HN 1.069 nan 8.270 nan 0.000 0.427 142 W N 3.165 124.523 121.300 0.096 0.000 2.238 142 W HA 0.531 5.191 4.660 0.000 0.000 0.321 142 W C -1.062 175.577 176.519 0.200 0.000 1.293 142 W CA -0.011 57.383 57.345 0.082 0.000 1.204 142 W CB 0.557 30.086 29.460 0.115 0.000 1.167 142 W HN 0.719 nan 8.180 nan 0.000 0.553 143 Y N 3.578 123.508 120.300 -0.615 0.000 2.519 143 Y HA 0.688 5.238 4.550 0.000 0.000 0.324 143 Y C 0.981 176.247 175.900 -1.055 0.000 1.214 143 Y CA -1.775 55.979 58.100 -0.576 0.000 1.260 143 Y CB 0.297 38.529 38.460 -0.380 0.000 1.311 143 Y HN 0.516 nan 8.280 nan 0.000 0.505 144 G N 0.118 108.727 108.800 -0.319 0.000 2.491 144 G HA2 0.433 4.393 3.960 0.000 0.000 0.327 144 G HA3 0.433 4.393 3.960 0.000 0.000 0.327 144 G C -2.184 172.613 174.900 -0.172 0.000 1.189 144 G CA -1.718 43.228 45.100 -0.255 0.000 0.956 144 G HN 0.346 nan 8.290 nan 0.000 0.491 145 P HA -0.161 nan 4.420 nan 0.000 0.215 145 P C 1.633 178.903 177.300 -0.050 0.000 1.153 145 P CA 1.267 64.344 63.100 -0.037 0.000 0.853 145 P CB 0.133 31.850 31.700 0.027 0.000 0.788 146 N N -1.365 117.307 118.700 -0.047 0.000 2.069 146 N HA -0.146 4.595 4.740 0.000 0.000 0.191 146 N C 1.371 176.819 175.510 -0.104 0.000 1.031 146 N CA 1.726 54.739 53.050 -0.062 0.000 0.852 146 N CB -0.189 38.269 38.487 -0.047 0.000 1.018 146 N HN 0.044 nan 8.380 nan 0.000 0.423 147 T N 0.433 114.903 114.554 -0.139 0.000 2.708 147 T HA -0.117 4.234 4.350 0.000 0.000 0.266 147 T C 1.906 176.456 174.700 -0.249 0.000 1.037 147 T CA 1.063 63.020 62.100 -0.238 0.000 1.146 147 T CB -0.486 68.166 68.868 -0.361 0.000 0.865 147 T HN 0.156 nan 8.240 nan 0.000 0.435 148 V N 1.431 121.257 119.914 -0.147 0.000 2.407 148 V HA -0.103 4.017 4.120 0.000 0.000 0.248 148 V C 2.585 178.618 176.094 -0.101 0.000 1.055 148 V CA 1.904 64.170 62.300 -0.057 0.000 1.049 148 V CB -1.010 30.821 31.823 0.014 0.000 0.662 148 V HN 0.513 nan 8.190 nan 0.000 0.455 149 A N -0.876 121.886 122.820 -0.097 0.000 1.877 149 A HA -0.215 4.105 4.320 0.000 0.000 0.216 149 A C 2.112 179.627 177.584 -0.115 0.000 1.186 149 A CA 1.698 53.680 52.037 -0.092 0.000 0.620 149 A CB -0.558 18.403 19.000 -0.065 0.000 0.822 149 A HN 0.597 nan 8.150 nan 0.000 0.443 150 Q N -0.219 119.507 119.800 -0.123 0.000 2.124 150 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 150 Q C 2.325 178.251 176.000 -0.124 0.000 0.977 150 Q CA 1.575 57.305 55.803 -0.122 0.000 0.850 150 Q CB -0.800 27.861 28.738 -0.129 0.000 0.901 150 Q HN 0.491 nan 8.270 nan 0.000 0.429 151 V N 1.244 121.072 119.914 -0.144 0.000 2.295 151 V HA -0.239 3.881 4.120 0.000 0.000 0.246 151 V C 2.455 178.472 176.094 -0.128 0.000 1.049 151 V CA 1.341 63.568 62.300 -0.121 0.000 1.024 151 V CB -0.605 31.153 31.823 -0.108 0.000 0.648 151 V HN 0.253 nan 8.190 nan 0.000 0.447 152 L N -0.130 120.967 121.223 -0.211 0.000 2.079 152 L HA -0.232 4.108 4.340 0.000 0.000 0.210 152 L C 2.601 179.282 176.870 -0.316 0.000 1.081 152 L CA 1.900 56.486 54.840 -0.423 0.000 0.752 152 L CB -0.632 40.986 42.059 -0.736 0.000 0.896 152 L HN 0.325 nan 8.230 nan 0.000 0.433 153 K N 0.709 121.010 120.400 -0.166 0.000 2.032 153 K HA -0.220 4.100 4.320 0.000 0.000 0.209 153 K C 2.102 178.686 176.600 -0.026 0.000 1.048 153 K CA 1.568 57.819 56.287 -0.061 0.000 0.927 153 K CB 0.045 32.512 32.500 -0.054 0.000 0.712 153 K HN 0.245 nan 8.250 nan 0.000 0.441 154 K N 0.464 120.847 120.400 -0.028 0.000 2.148 154 K HA -0.061 4.259 4.320 0.000 0.000 0.204 154 K C 2.143 178.814 176.600 0.119 0.000 1.050 154 K CA 0.967 57.269 56.287 0.024 0.000 0.942 154 K CB -0.019 32.492 32.500 0.018 0.000 0.724 154 K HN 0.185 nan 8.250 nan 0.000 0.446 155 L N 0.351 121.627 121.223 0.089 0.000 2.109 155 L HA -0.090 4.250 4.340 0.000 0.000 0.207 155 L C 2.460 179.450 176.870 0.200 0.000 1.086 155 L CA 0.739 55.665 54.840 0.144 0.000 0.760 155 L CB -0.484 41.621 42.059 0.076 0.000 0.910 155 L HN 0.171 nan 8.230 nan 0.000 0.437 156 A N -0.427 122.521 122.820 0.213 0.000 2.121 156 A HA -0.093 4.227 4.320 0.000 0.000 0.218 156 A C 2.291 179.918 177.584 0.071 0.000 1.154 156 A CA 0.975 53.166 52.037 0.257 0.000 0.679 156 A CB -0.562 18.634 19.000 0.327 0.000 0.795 156 A HN 0.205 nan 8.150 nan 0.000 0.458 157 V N -1.192 118.733 119.914 0.017 0.000 2.392 157 V HA -0.254 3.866 4.120 0.000 0.000 0.249 157 V C 2.123 178.072 176.094 -0.241 0.000 1.059 157 V CA 1.994 64.203 62.300 -0.152 0.000 1.051 157 V CB -0.940 30.715 31.823 -0.281 0.000 0.658 157 V HN 0.639 nan 8.190 nan 0.000 0.455 158 F N -0.444 119.417 119.950 -0.149 0.000 2.558 158 F HA 0.069 4.596 4.527 0.000 0.000 0.298 158 F C 1.272 176.822 175.800 -0.416 0.000 1.119 158 F CA 0.539 58.439 58.000 -0.167 0.000 1.451 158 F CB -0.164 38.807 39.000 -0.049 0.000 1.091 158 F HN 0.110 nan 8.300 nan 0.000 0.563 159 D N 0.660 120.761 120.400 -0.498 0.000 2.508 159 D HA 0.005 4.645 4.640 0.000 0.000 0.224 159 D C 1.345 177.534 176.300 -0.185 0.000 1.171 159 D CA 0.228 53.769 54.000 -0.765 0.000 1.006 159 D CB 0.279 40.736 40.800 -0.572 0.000 1.073 159 D HN 0.216 nan 8.370 nan 0.000 0.513 160 T N -0.144 114.381 114.554 -0.048 0.000 3.085 160 T HA -0.101 4.250 4.350 0.000 0.000 0.263 160 T C 1.689 176.485 174.700 0.161 0.000 1.127 160 T CA -0.095 62.035 62.100 0.050 0.000 1.103 160 T CB -0.325 68.582 68.868 0.066 0.000 0.921 160 T HN 0.455 nan 8.240 nan 0.000 0.510 161 W N 2.385 123.708 121.300 0.038 0.000 2.407 161 W HA 0.124 4.785 4.660 0.000 0.000 0.305 161 W C 2.174 178.806 176.519 0.189 0.000 1.196 161 W CA 0.913 58.320 57.345 0.104 0.000 1.311 161 W CB -0.501 29.022 29.460 0.105 0.000 1.135 161 W HN 0.226 nan 8.180 nan 0.000 0.514 162 S N -0.039 115.660 115.700 -0.002 0.000 2.425 162 S HA -0.054 4.417 4.470 0.000 0.000 0.225 162 S C 0.904 175.434 174.600 -0.115 0.000 1.024 162 S CA 1.043 59.150 58.200 -0.154 0.000 0.951 162 S CB -0.565 62.629 63.200 -0.010 0.000 0.796 162 S HN 0.162 nan 8.310 nan 0.000 0.498 163 S N 1.568 117.245 115.700 -0.039 0.000 3.447 163 S HA -0.129 4.341 4.470 0.000 0.000 0.371 163 S C -0.305 174.258 174.600 -0.062 0.000 0.951 163 S CA -0.008 58.165 58.200 -0.044 0.000 1.269 163 S CB -1.273 61.904 63.200 -0.038 0.000 0.919 163 S HN 0.197 nan 8.310 nan 0.000 0.516 164 L N 0.749 121.951 121.223 -0.034 0.000 2.421 164 L HA 0.790 5.131 4.340 0.000 0.000 0.263 164 L C 0.595 177.440 176.870 -0.041 0.000 1.122 164 L CA -0.021 54.802 54.840 -0.027 0.000 0.804 164 L CB 0.722 42.791 42.059 0.017 0.000 1.150 164 L HN 0.456 nan 8.230 nan 0.000 0.457 165 A N 2.104 124.876 122.820 -0.080 0.000 2.304 165 A HA 0.717 5.037 4.320 0.000 0.000 0.314 165 A C -1.088 176.473 177.584 -0.038 0.000 1.187 165 A CA -0.488 51.481 52.037 -0.114 0.000 0.810 165 A CB 1.003 19.843 19.000 -0.266 0.000 1.183 165 A HN 0.365 nan 8.150 nan 0.000 0.487 166 V N 3.255 123.180 119.914 0.018 0.000 2.384 166 V HA 0.353 4.473 4.120 0.000 0.000 0.287 166 V C -0.542 175.585 176.094 0.055 0.000 1.020 166 V CA -0.374 61.971 62.300 0.075 0.000 0.850 166 V CB 1.171 33.080 31.823 0.143 0.000 0.987 166 V HN 0.973 nan 8.190 nan 0.000 0.436 167 H N 4.858 123.893 119.070 -0.058 0.000 2.505 167 H HA 0.653 5.209 4.556 0.000 0.000 0.338 167 H C -0.841 174.456 175.328 -0.051 0.000 1.057 167 H CA -0.589 55.415 56.048 -0.075 0.000 1.202 167 H CB 1.346 31.038 29.762 -0.116 0.000 1.466 167 H HN 0.602 nan 8.280 nan 0.000 0.499 168 I N 4.722 124.995 120.570 -0.495 0.000 2.330 168 I HA 0.361 4.531 4.170 0.000 0.000 0.286 168 I C -0.098 175.730 176.117 -0.483 0.000 1.025 168 I CA -0.795 60.302 61.300 -0.338 0.000 1.197 168 I CB 1.386 39.261 38.000 -0.209 0.000 1.358 168 I HN 0.692 nan 8.210 nan 0.000 0.467 169 A N 8.348 131.001 122.820 -0.278 0.000 2.343 169 A HA 0.598 4.918 4.320 0.000 0.000 0.305 169 A C 0.263 177.817 177.584 -0.051 0.000 1.308 169 A CA -0.420 51.545 52.037 -0.121 0.000 0.949 169 A CB 0.112 19.143 19.000 0.053 0.000 1.148 169 A HN 0.583 nan 8.150 nan 0.000 0.545 170 M N 0.703 120.276 119.600 -0.045 0.000 2.310 170 M HA 0.265 4.745 4.480 0.000 0.000 0.241 170 M C 0.531 176.854 176.300 0.039 0.000 1.162 170 M CA -0.290 55.005 55.300 -0.008 0.000 0.958 170 M CB -0.398 32.188 32.600 -0.023 0.000 1.348 170 M HN 0.734 nan 8.290 nan 0.000 0.541 171 D N 0.197 120.622 120.400 0.043 0.000 2.931 171 D HA -0.227 4.413 4.640 0.000 0.000 0.228 171 D C -0.382 175.973 176.300 0.093 0.000 1.180 171 D CA 1.152 55.189 54.000 0.062 0.000 0.784 171 D CB -1.764 39.071 40.800 0.058 0.000 1.093 171 D HN 0.802 nan 8.370 nan 0.000 0.421 172 N N -1.457 117.309 118.700 0.109 0.000 2.708 172 N HA -0.207 4.534 4.740 0.000 0.000 0.249 172 N C -0.939 174.703 175.510 0.220 0.000 1.097 172 N CA 1.791 54.946 53.050 0.175 0.000 0.710 172 N CB -0.964 37.619 38.487 0.161 0.000 1.032 172 N HN 0.353 nan 8.380 nan 0.000 0.551 173 T N -0.796 113.866 114.554 0.181 0.000 2.916 173 T HA 0.537 4.887 4.350 0.000 0.000 0.298 173 T C -0.395 174.427 174.700 0.203 0.000 1.031 173 T CA -0.593 61.626 62.100 0.200 0.000 0.993 173 T CB 2.435 71.391 68.868 0.147 0.000 1.045 173 T HN -0.138 nan 8.240 nan 0.000 0.454 174 V N 3.482 123.545 119.914 0.247 0.000 2.313 174 V HA 0.324 4.445 4.120 0.000 0.000 0.278 174 V C -0.039 176.194 176.094 0.232 0.000 1.017 174 V CA -0.732 61.726 62.300 0.263 0.000 0.823 174 V CB 1.341 33.374 31.823 0.350 0.000 1.010 174 V HN 0.761 nan 8.190 nan 0.000 0.443 175 V N 6.950 126.971 119.914 0.178 0.000 2.372 175 V HA 0.165 4.285 4.120 0.000 0.000 0.261 175 V C 1.342 177.502 176.094 0.110 0.000 1.055 175 V CA -0.036 62.340 62.300 0.127 0.000 0.930 175 V CB 0.861 32.740 31.823 0.094 0.000 1.031 175 V HN 0.878 nan 8.190 nan 0.000 0.479 176 M N 1.895 121.607 119.600 0.186 0.000 2.149 176 M HA -0.191 4.289 4.480 0.000 0.000 0.261 176 M C 2.045 178.427 176.300 0.138 0.000 1.064 176 M CA 1.879 57.342 55.300 0.272 0.000 1.102 176 M CB -0.180 32.601 32.600 0.301 0.000 1.369 176 M HN 0.776 nan 8.290 nan 0.000 0.408 177 E N 0.482 120.731 120.200 0.081 0.000 2.153 177 E HA -0.193 4.158 4.350 0.000 0.000 0.194 177 E C 1.784 178.367 176.600 -0.029 0.000 0.988 177 E CA 0.930 57.352 56.400 0.037 0.000 0.811 177 E CB 0.198 29.918 29.700 0.033 0.000 0.746 177 E HN 0.420 nan 8.360 nan 0.000 0.466 178 E N 0.487 120.652 120.200 -0.058 0.000 2.106 178 E HA -0.164 4.186 4.350 0.000 0.000 0.192 178 E C 2.134 178.564 176.600 -0.283 0.000 0.984 178 E CA 0.553 56.876 56.400 -0.129 0.000 0.806 178 E CB -0.021 29.624 29.700 -0.092 0.000 0.750 178 E HN 0.387 nan 8.360 nan 0.000 0.458 179 I N 1.013 121.367 120.570 -0.360 0.000 2.252 179 I HA -0.206 3.965 4.170 0.000 0.000 0.245 179 I C 2.356 178.188 176.117 -0.475 0.000 1.102 179 I CA 1.101 62.077 61.300 -0.540 0.000 1.385 179 I CB -0.836 36.741 38.000 -0.706 0.000 1.064 179 I HN 0.067 nan 8.210 nan 0.000 0.414 180 R N 0.106 120.468 120.500 -0.231 0.000 2.092 180 R HA -0.130 4.210 4.340 0.000 0.000 0.231 180 R C 2.358 178.533 176.300 -0.208 0.000 1.119 180 R CA 0.916 56.939 56.100 -0.128 0.000 0.970 180 R CB -0.350 29.995 30.300 0.075 0.000 0.864 180 R HN 0.306 nan 8.270 nan 0.000 0.440 181 R N 0.902 121.301 120.500 -0.168 0.000 2.120 181 R HA -0.134 4.206 4.340 0.000 0.000 0.234 181 R C 2.109 178.288 176.300 -0.202 0.000 1.123 181 R CA 1.099 57.112 56.100 -0.144 0.000 0.975 181 R CB -0.099 30.142 30.300 -0.099 0.000 0.866 181 R HN 0.127 nan 8.270 nan 0.000 0.446 182 L N -0.241 120.814 121.223 -0.279 0.000 2.127 182 L HA -0.052 4.288 4.340 0.000 0.000 0.203 182 L C 1.936 178.551 176.870 -0.425 0.000 1.080 182 L CA 1.487 56.149 54.840 -0.297 0.000 0.768 182 L CB -0.184 41.707 42.059 -0.280 0.000 0.924 182 L HN 0.201 nan 8.230 nan 0.000 0.444 183 C N -0.472 118.411 119.300 -0.694 0.000 2.507 183 C HA 0.172 4.632 4.460 0.000 0.000 0.280 183 C C 1.133 175.654 174.990 -0.782 0.000 1.345 183 C CA -0.680 57.707 59.018 -1.052 0.000 1.736 183 C CB -0.789 25.583 27.740 -2.281 0.000 2.060 183 C HN 0.246 nan 8.230 nan 0.000 0.498 184 R N 2.331 122.530 120.500 -0.502 0.000 2.458 184 R HA 0.056 4.397 4.340 0.000 0.000 0.303 184 R C 1.356 177.573 176.300 -0.139 0.000 1.013 184 R CA 0.638 56.638 56.100 -0.168 0.000 1.026 184 R CB 0.235 30.510 30.300 -0.042 0.000 0.948 184 R HN 0.667 nan 8.270 nan 0.000 0.417 185 T N -1.831 112.675 114.554 -0.081 0.000 3.044 185 T HA 0.023 4.373 4.350 0.000 0.000 0.255 185 T C 0.874 175.555 174.700 -0.031 0.000 1.073 185 T CA 0.512 62.572 62.100 -0.065 0.000 1.125 185 T CB 0.222 69.062 68.868 -0.047 0.000 0.908 185 T HN 0.561 nan 8.240 nan 0.000 0.480 186 S N -0.360 115.337 115.700 -0.005 0.000 2.643 186 S HA 0.592 5.062 4.470 0.000 0.000 0.270 186 S C -1.068 173.545 174.600 0.023 0.000 1.166 186 S CA -0.993 57.209 58.200 0.005 0.000 0.815 186 S CB 1.303 64.509 63.200 0.009 0.000 1.139 186 S HN 0.144 nan 8.310 nan 0.000 0.472 187 V N 3.226 123.152 119.914 0.020 0.000 2.521 187 V HA 0.324 4.444 4.120 0.000 0.000 0.286 187 V C -1.701 174.413 176.094 0.034 0.000 1.034 187 V CA -0.906 61.410 62.300 0.027 0.000 1.045 187 V CB -0.121 31.712 31.823 0.018 0.000 0.974 187 V HN 0.824 nan 8.190 nan 0.000 0.480 188 P HA 0.222 nan 4.420 nan 0.000 0.271 188 P C 0.221 177.537 177.300 0.027 0.000 1.226 188 P CA -0.254 62.871 63.100 0.042 0.000 0.765 188 P CB 0.299 32.028 31.700 0.049 0.000 0.835 218 P HA 0.130 nan 4.420 nan 0.000 0.245 218 P C -0.331 177.075 177.300 0.177 0.000 1.212 218 P CA 0.365 63.526 63.100 0.102 0.000 0.774 218 P CB 0.089 31.849 31.700 0.099 0.000 0.999 219 W N 1.662 122.930 121.300 -0.054 0.000 2.900 219 W HA 0.362 5.022 4.660 0.000 0.000 0.336 219 W C -1.102 175.362 176.519 -0.093 0.000 1.064 219 W CA -0.876 56.421 57.345 -0.080 0.000 1.237 219 W CB 1.729 31.139 29.460 -0.082 0.000 1.391 219 W HN -0.312 nan 8.180 nan 0.000 0.468 220 R N 5.323 125.570 120.500 -0.421 0.000 2.316 220 R HA 0.205 4.545 4.340 0.000 0.000 0.314 220 R C -2.145 173.978 176.300 -0.295 0.000 1.069 220 R CA -1.449 54.471 56.100 -0.301 0.000 0.959 220 R CB 0.321 30.424 30.300 -0.329 0.000 0.987 220 R HN 0.062 nan 8.270 nan 0.000 0.446 221 P HA -0.143 nan 4.420 nan 0.000 0.260 221 P C -0.887 176.344 177.300 -0.114 0.000 1.172 221 P CA 0.246 63.316 63.100 -0.049 0.000 0.760 221 P CB 0.403 32.141 31.700 0.063 0.000 0.773 222 L N 5.916 127.034 121.223 -0.174 0.000 2.275 222 L HA 0.389 4.730 4.340 0.000 0.000 0.288 222 L C -0.898 175.942 176.870 -0.050 0.000 1.046 222 L CA -0.271 54.483 54.840 -0.143 0.000 0.805 222 L CB 1.309 43.283 42.059 -0.142 0.000 1.193 222 L HN 0.033 nan 8.230 nan 0.000 0.426 223 V N 6.689 126.629 119.914 0.042 0.000 2.311 223 V HA 0.344 4.464 4.120 0.000 0.000 0.275 223 V C -0.309 175.819 176.094 0.057 0.000 1.022 223 V CA -0.486 61.877 62.300 0.105 0.000 0.830 223 V CB 1.135 32.998 31.823 0.066 0.000 1.012 223 V HN 0.668 nan 8.190 nan 0.000 0.452 224 L N 7.546 128.785 121.223 0.027 0.000 2.272 224 L HA 0.642 4.982 4.340 0.000 0.000 0.289 224 L C -0.738 176.145 176.870 0.021 0.000 1.032 224 L CA 0.226 55.070 54.840 0.007 0.000 0.810 224 L CB 1.027 43.016 42.059 -0.118 0.000 1.205 224 L HN 0.507 nan 8.230 nan 0.000 0.422 225 L N 6.637 127.865 121.223 0.009 0.000 2.341 225 L HA 0.560 4.900 4.340 0.000 0.000 0.278 225 L C -0.765 176.083 176.870 -0.036 0.000 1.005 225 L CA -0.501 54.331 54.840 -0.012 0.000 0.818 225 L CB 1.907 43.963 42.059 -0.004 0.000 1.259 225 L HN 0.536 nan 8.230 nan 0.000 0.418 226 I N 4.745 125.295 120.570 -0.034 0.000 2.464 226 I HA 0.303 4.473 4.170 0.000 0.000 0.277 226 I C -2.295 173.821 176.117 -0.002 0.000 1.040 226 I CA -1.779 59.497 61.300 -0.039 0.000 1.153 226 I CB 1.643 39.578 38.000 -0.109 0.000 1.274 226 I HN 0.297 nan 8.210 nan 0.000 0.469 227 P HA 0.391 nan 4.420 nan 0.000 0.276 227 P C -0.946 176.370 177.300 0.028 0.000 1.230 227 P CA -0.037 63.069 63.100 0.010 0.000 0.776 227 P CB 1.523 33.219 31.700 -0.006 0.000 0.888 228 L N 2.109 123.349 121.223 0.027 0.000 2.403 228 L HA 0.644 4.984 4.340 0.000 0.000 0.253 228 L C 0.234 177.107 176.870 0.006 0.000 1.045 228 L CA -0.902 53.947 54.840 0.015 0.000 0.845 228 L CB 2.410 44.465 42.059 -0.007 0.000 1.447 228 L HN 0.222 nan 8.230 nan 0.000 0.411 229 R N 1.526 122.021 120.500 -0.009 0.000 2.575 229 R HA 0.412 4.753 4.340 0.000 0.000 0.292 229 R C -0.831 175.463 176.300 -0.011 0.000 1.246 229 R CA -0.297 55.810 56.100 0.012 0.000 0.973 229 R CB 1.109 31.435 30.300 0.044 0.000 1.187 229 R HN 0.653 nan 8.270 nan 0.000 0.478 230 L N 2.784 123.978 121.223 -0.048 0.000 2.715 230 L HA 0.378 4.718 4.340 0.000 0.000 0.238 230 L C 0.806 177.797 176.870 0.201 0.000 1.212 230 L CA -0.108 54.703 54.840 -0.048 0.000 1.017 230 L CB 0.149 42.082 42.059 -0.210 0.000 1.269 230 L HN 0.781 nan 8.230 nan 0.000 0.452 231 G N -1.253 107.635 108.800 0.147 0.000 2.337 231 G HA2 0.117 4.077 3.960 0.000 0.000 0.298 231 G HA3 0.117 4.077 3.960 0.000 0.000 0.298 231 G C -0.297 174.657 174.900 0.090 0.000 1.335 231 G CA -0.797 44.383 45.100 0.133 0.000 0.875 231 G HN -0.112 nan 8.290 nan 0.000 0.579 232 L N -0.460 120.808 121.223 0.074 0.000 2.084 232 L HA 0.142 4.483 4.340 0.000 0.000 0.202 232 L C 2.938 179.841 176.870 0.056 0.000 1.074 232 L CA 2.294 57.170 54.840 0.060 0.000 0.757 232 L CB -0.062 42.026 42.059 0.049 0.000 0.918 232 L HN 0.854 nan 8.230 nan 0.000 0.444 233 T N -4.840 109.746 114.554 0.052 0.000 2.964 233 T HA 0.117 4.467 4.350 0.000 0.000 0.249 233 T C 0.178 174.908 174.700 0.050 0.000 1.000 233 T CA -0.351 61.777 62.100 0.047 0.000 0.992 233 T CB 0.271 69.162 68.868 0.038 0.000 1.087 233 T HN 0.297 nan 8.240 nan 0.000 0.489 234 D N 1.349 121.781 120.400 0.054 0.000 2.579 234 D HA 0.357 4.997 4.640 0.000 0.000 0.257 234 D C -0.465 175.880 176.300 0.074 0.000 1.176 234 D CA -1.153 52.880 54.000 0.055 0.000 0.914 234 D CB 1.730 42.557 40.800 0.044 0.000 1.431 234 D HN 0.482 nan 8.370 nan 0.000 0.454 235 I N -1.357 119.260 120.570 0.078 0.000 2.395 235 I HA 0.379 4.549 4.170 0.000 0.000 0.289 235 I C 0.027 176.232 176.117 0.146 0.000 1.023 235 I CA -0.692 60.687 61.300 0.131 0.000 1.350 235 I CB 0.423 38.488 38.000 0.108 0.000 1.409 235 I HN 0.212 nan 8.210 nan 0.000 0.507 236 N N 4.115 122.936 118.700 0.203 0.000 2.356 236 N HA -0.105 4.635 4.740 0.000 0.000 0.252 236 N C 1.101 176.635 175.510 0.041 0.000 1.241 236 N CA 0.365 53.451 53.050 0.060 0.000 0.861 236 N CB 0.793 39.220 38.487 -0.100 0.000 1.075 236 N HN 0.821 nan 8.380 nan 0.000 0.461 237 E N 2.863 123.061 120.200 -0.004 0.000 2.265 237 E HA -0.175 4.175 4.350 0.000 0.000 0.196 237 E C 1.459 178.043 176.600 -0.027 0.000 0.996 237 E CA 1.499 57.898 56.400 -0.002 0.000 0.832 237 E CB -0.476 29.218 29.700 -0.010 0.000 0.756 237 E HN 0.551 nan 8.360 nan 0.000 0.491 238 A N -0.034 122.721 122.820 -0.109 0.000 2.070 238 A HA -0.086 4.234 4.320 0.000 0.000 0.220 238 A C 1.694 179.220 177.584 -0.097 0.000 1.159 238 A CA 1.070 53.017 52.037 -0.150 0.000 0.656 238 A CB -0.839 18.003 19.000 -0.263 0.000 0.800 238 A HN 0.468 nan 8.150 nan 0.000 0.453 239 Y N -1.149 119.143 120.300 -0.014 0.000 2.475 239 Y HA -0.068 4.483 4.550 0.000 0.000 0.289 239 Y C 2.359 178.247 175.900 -0.021 0.000 1.121 239 Y CA 0.315 58.406 58.100 -0.014 0.000 1.257 239 Y CB 0.043 38.501 38.460 -0.003 0.000 1.026 239 Y HN 0.112 nan 8.280 nan 0.000 0.555 240 V N 0.278 120.264 119.914 0.121 0.000 2.278 240 V HA -0.340 3.780 4.120 0.000 0.000 0.251 240 V C 2.238 178.319 176.094 -0.021 0.000 1.062 240 V CA 2.026 64.344 62.300 0.030 0.000 1.038 240 V CB -0.397 31.425 31.823 -0.001 0.000 0.646 240 V HN 0.412 nan 8.190 nan 0.000 0.447 241 E N 0.017 120.217 120.200 0.000 0.000 2.106 241 E HA -0.151 4.200 4.350 0.000 0.000 0.192 241 E C 2.374 179.018 176.600 0.073 0.000 0.984 241 E CA 1.779 58.174 56.400 -0.009 0.000 0.806 241 E CB -0.412 29.316 29.700 0.046 0.000 0.750 241 E HN 0.680 nan 8.360 nan 0.000 0.458 242 T N 1.799 116.417 114.554 0.106 0.000 2.777 242 T HA -0.150 4.200 4.350 0.000 0.000 0.266 242 T C 1.918 176.672 174.700 0.091 0.000 1.040 242 T CA 0.876 63.045 62.100 0.115 0.000 1.141 242 T CB -0.273 68.643 68.868 0.080 0.000 0.868 242 T HN 0.047 nan 8.240 nan 0.000 0.444 243 L N 1.248 122.502 121.223 0.052 0.000 2.046 243 L HA -0.031 4.309 4.340 0.000 0.000 0.208 243 L C 2.217 179.107 176.870 0.034 0.000 1.077 243 L CA 1.784 56.643 54.840 0.032 0.000 0.747 243 L CB -0.484 41.594 42.059 0.031 0.000 0.896 243 L HN 0.099 nan 8.230 nan 0.000 0.432 244 K N -1.508 118.822 120.400 -0.115 0.000 2.057 244 K HA -0.180 4.140 4.320 0.000 0.000 0.207 244 K C 2.096 178.608 176.600 -0.147 0.000 1.049 244 K CA 1.436 57.508 56.287 -0.359 0.000 0.931 244 K CB -0.390 31.615 32.500 -0.826 0.000 0.714 244 K HN 0.465 nan 8.250 nan 0.000 0.440 245 H N -0.093 118.942 119.070 -0.059 0.000 2.489 245 H HA -0.081 4.475 4.556 0.000 0.000 0.293 245 H C 2.124 177.476 175.328 0.041 0.000 1.066 245 H CA 0.856 56.874 56.048 -0.050 0.000 1.305 245 H CB -0.252 29.473 29.762 -0.062 0.000 1.386 245 H HN 0.268 nan 8.280 nan 0.000 0.551 246 C N 0.040 119.442 119.300 0.170 0.000 2.432 246 C HA -0.085 4.375 4.460 0.000 0.000 0.282 246 C C 2.299 177.315 174.990 0.043 0.000 1.388 246 C CA 0.426 59.561 59.018 0.194 0.000 1.777 246 C CB -1.483 26.279 27.740 0.035 0.000 1.882 246 C HN 0.364 nan 8.230 nan 0.000 0.520 247 F N -0.477 119.573 119.950 0.166 0.000 2.765 247 F HA 0.219 4.746 4.527 0.000 0.000 0.302 247 F C 1.946 177.810 175.800 0.106 0.000 1.111 247 F CA 0.411 58.524 58.000 0.188 0.000 1.359 247 F CB -0.301 38.871 39.000 0.287 0.000 1.097 247 F HN 0.110 nan 8.300 nan 0.000 0.577 248 M N -0.429 119.203 119.600 0.052 0.000 2.383 248 M HA 0.213 4.693 4.480 0.000 0.000 0.247 248 M C -0.021 176.284 176.300 0.008 0.000 1.117 248 M CA 0.306 55.379 55.300 -0.378 0.000 0.995 248 M CB 0.145 32.211 32.600 -0.890 0.000 1.480 248 M HN -0.053 nan 8.290 nan 0.000 0.485 249 M N 0.245 119.977 119.600 0.220 0.000 2.367 249 M HA 0.272 4.752 4.480 0.000 0.000 0.339 249 M C -1.657 174.843 176.300 0.333 0.000 1.177 249 M CA -1.799 53.673 55.300 0.287 0.000 1.068 249 M CB 0.853 33.694 32.600 0.401 0.000 1.602 249 M HN -0.251 nan 8.290 nan 0.000 0.457 250 P HA -0.129 nan 4.420 nan 0.000 0.221 250 P C 0.356 177.839 177.300 0.304 0.000 1.145 250 P CA 1.221 64.481 63.100 0.267 0.000 0.795 250 P CB 0.195 32.016 31.700 0.202 0.000 0.775 251 Q N -1.439 118.586 119.800 0.374 0.000 2.319 251 Q HA 0.144 4.485 4.340 0.000 0.000 0.202 251 Q C 0.218 176.504 176.000 0.478 0.000 0.896 251 Q CA 0.107 56.157 55.803 0.411 0.000 0.942 251 Q CB -0.240 28.732 28.738 0.391 0.000 1.083 251 Q HN 0.054 nan 8.270 nan 0.000 0.510 252 S N 0.715 116.682 115.700 0.444 0.000 2.515 252 S HA 0.094 4.564 4.470 0.000 0.000 0.285 252 S C 0.625 175.329 174.600 0.173 0.000 1.265 252 S CA 0.052 58.408 58.200 0.260 0.000 1.079 252 S CB 0.423 63.790 63.200 0.278 0.000 0.877 252 S HN 0.350 nan 8.310 nan 0.000 0.493 253 L N 2.735 123.973 121.223 0.025 0.000 2.616 253 L HA 0.303 4.643 4.340 0.000 0.000 0.229 253 L C 1.323 178.331 176.870 0.230 0.000 1.110 253 L CA 0.194 55.108 54.840 0.124 0.000 0.884 253 L CB -0.574 41.519 42.059 0.057 0.000 1.115 253 L HN 0.987 nan 8.230 nan 0.000 0.481 254 G N 0.230 109.084 108.800 0.090 0.000 2.512 254 G HA2 -0.142 3.818 3.960 0.000 0.000 0.210 254 G HA3 -0.142 3.818 3.960 0.000 0.000 0.210 254 G C -0.951 174.009 174.900 0.100 0.000 1.295 254 G CA -0.489 44.740 45.100 0.215 0.000 0.934 254 G HN -0.128 nan 8.290 nan 0.000 0.554 255 V N 0.679 120.820 119.914 0.378 0.000 2.888 255 V HA 0.691 4.811 4.120 0.000 0.000 0.309 255 V C 0.373 176.819 176.094 0.587 0.000 1.114 255 V CA -0.117 62.390 62.300 0.344 0.000 0.940 255 V CB 1.676 33.660 31.823 0.267 0.000 1.021 255 V HN 1.291 nan 8.190 nan 0.000 0.426 256 I N 1.002 121.816 120.570 0.406 0.000 2.603 256 I HA 1.086 5.256 4.170 0.000 0.000 0.300 256 I C 0.250 176.585 176.117 0.363 0.000 1.017 256 I CA -0.310 61.224 61.300 0.390 0.000 1.098 256 I CB 2.034 40.153 38.000 0.199 0.000 1.279 256 I HN 0.806 nan 8.210 nan 0.000 0.437 257 G N 2.191 111.239 108.800 0.414 0.000 2.341 257 G HA2 0.666 4.627 3.960 0.000 0.000 0.299 257 G HA3 0.666 4.627 3.960 0.000 0.000 0.299 257 G C -0.674 174.458 174.900 0.386 0.000 1.274 257 G CA -0.191 45.132 45.100 0.372 0.000 0.853 257 G HN 1.622 nan 8.290 nan 0.000 0.493 258 G N -2.558 106.447 108.800 0.341 0.000 2.406 258 G HA2 0.620 4.581 3.960 0.000 0.000 0.680 258 G HA3 0.620 4.581 3.960 0.000 0.000 0.680 258 G C -0.251 174.795 174.900 0.243 0.000 1.338 258 G CA 0.506 45.758 45.100 0.254 0.000 0.941 258 G HN 1.950 nan 8.290 nan 0.000 0.633 259 K N 0.227 120.673 120.400 0.076 0.000 2.138 259 K HA 0.837 5.158 4.320 0.000 0.000 0.251 259 K C -2.029 174.311 176.600 -0.433 0.000 1.015 259 K CA -0.681 55.568 56.287 -0.062 0.000 0.917 259 K CB -0.359 32.096 32.500 -0.077 0.000 1.021 259 K HN 0.649 nan 8.250 nan 0.000 0.485 260 P HA -0.029 nan 4.420 nan 0.000 0.261 260 P C -0.450 176.158 177.300 -1.153 0.000 1.173 260 P CA 0.986 62.911 63.100 -1.957 0.000 0.760 260 P CB -0.027 31.078 31.700 -0.991 0.000 0.783 261 N N 0.201 118.087 118.700 -1.356 0.000 2.753 261 N HA -0.171 4.569 4.740 0.000 0.000 0.251 261 N C -0.558 174.941 175.510 -0.017 0.000 1.097 261 N CA 0.699 53.583 53.050 -0.277 0.000 0.786 261 N CB -1.221 37.226 38.487 -0.067 0.000 1.137 261 N HN 0.292 nan 8.380 nan 0.000 0.566 262 S N -0.926 114.715 115.700 -0.099 0.000 2.901 262 S HA 0.427 4.897 4.470 0.000 0.000 0.248 262 S C 0.109 174.557 174.600 -0.253 0.000 1.021 262 S CA -0.117 57.970 58.200 -0.188 0.000 1.090 262 S CB 0.998 64.081 63.200 -0.195 0.000 1.039 262 S HN 0.499 nan 8.310 nan 0.000 0.514 263 A N 2.326 125.200 122.820 0.090 0.000 2.425 263 A HA 0.621 4.942 4.320 0.000 0.000 0.249 263 A C -0.106 177.321 177.584 -0.262 0.000 1.084 263 A CA 0.220 52.286 52.037 0.047 0.000 0.781 263 A CB 0.242 19.421 19.000 0.300 0.000 1.019 263 A HN 0.540 nan 8.150 nan 0.000 0.490 264 H N -0.272 118.821 119.070 0.038 0.000 2.928 264 H HA 0.363 4.919 4.556 0.000 0.000 0.371 264 H C -1.821 173.394 175.328 -0.188 0.000 1.186 264 H CA -0.418 55.495 56.048 -0.225 0.000 1.134 264 H CB 1.495 30.703 29.762 -0.923 0.000 1.824 264 H HN 0.650 nan 8.280 nan 0.000 0.554 265 Y N 2.445 122.686 120.300 -0.098 0.000 2.478 265 Y HA 0.320 4.870 4.550 0.000 0.000 0.329 265 Y C -1.415 174.485 175.900 0.000 0.000 0.967 265 Y CA -1.751 56.357 58.100 0.014 0.000 1.255 265 Y CB -0.390 38.136 38.460 0.108 0.000 1.103 265 Y HN 0.352 nan 8.280 nan 0.000 0.497 266 F N 7.333 127.434 119.950 0.251 0.000 2.438 266 F HA 0.225 4.752 4.527 0.000 0.000 0.356 266 F C 1.323 177.148 175.800 0.043 0.000 1.099 266 F CA -0.290 57.818 58.000 0.179 0.000 1.185 266 F CB 0.731 39.940 39.000 0.350 0.000 1.115 266 F HN 0.559 nan 8.300 nan 0.000 0.526 267 I N -0.299 120.279 120.570 0.013 0.000 4.082 267 I HA 0.675 4.845 4.170 0.000 0.000 0.337 267 I C 0.700 176.864 176.117 0.079 0.000 1.352 267 I CA 0.045 61.341 61.300 -0.007 0.000 1.097 267 I CB 0.165 38.046 38.000 -0.198 0.000 1.048 267 I HN 0.609 nan 8.210 nan 0.000 0.393 268 G N 1.024 109.640 108.800 -0.307 0.000 2.335 268 G HA2 0.416 4.376 3.960 0.000 0.000 0.291 268 G HA3 0.416 4.376 3.960 0.000 0.000 0.291 268 G C -2.009 172.619 174.900 -0.454 0.000 1.261 268 G CA -0.112 44.715 45.100 -0.455 0.000 0.871 268 G HN 0.399 nan 8.290 nan 0.000 0.491 269 Y N -2.477 117.683 120.300 -0.233 0.000 2.677 269 Y HA 0.793 5.344 4.550 0.000 0.000 0.334 269 Y C -1.746 174.202 175.900 0.081 0.000 1.196 269 Y CA -1.388 56.651 58.100 -0.101 0.000 1.059 269 Y CB 1.719 40.079 38.460 -0.167 0.000 1.315 269 Y HN 1.306 nan 8.280 nan 0.000 0.455 270 V N 3.300 123.296 119.914 0.138 0.000 2.610 270 V HA 0.714 4.834 4.120 0.000 0.000 0.298 270 V C 0.290 176.516 176.094 0.218 0.000 1.067 270 V CA 0.387 62.728 62.300 0.069 0.000 0.894 270 V CB 0.857 32.755 31.823 0.126 0.000 1.015 270 V HN 2.170 nan 8.190 nan 0.000 0.432 271 G N 6.476 115.423 108.800 0.245 0.000 2.591 271 G HA2 -0.237 3.723 3.960 0.000 0.000 0.298 271 G HA3 -0.237 3.723 3.960 0.000 0.000 0.298 271 G C 0.238 175.278 174.900 0.234 0.000 1.195 271 G CA 0.648 45.877 45.100 0.215 0.000 0.989 271 G HN 0.954 nan 8.290 nan 0.000 0.551 272 E N 2.770 123.055 120.200 0.143 0.000 2.437 272 E HA 0.288 4.638 4.350 0.000 0.000 0.195 272 E C 0.539 177.194 176.600 0.092 0.000 1.029 272 E CA 0.346 56.802 56.400 0.093 0.000 0.948 272 E CB 0.353 30.089 29.700 0.059 0.000 1.082 272 E HN 0.671 nan 8.360 nan 0.000 0.456 273 E N 0.450 120.733 120.200 0.138 0.000 2.256 273 E HA 0.476 4.826 4.350 0.000 0.000 0.267 273 E C -0.372 176.323 176.600 0.159 0.000 0.892 273 E CA -0.722 55.751 56.400 0.123 0.000 0.775 273 E CB 2.289 32.048 29.700 0.099 0.000 1.207 273 E HN -0.028 nan 8.360 nan 0.000 0.420 274 L N 2.740 124.053 121.223 0.150 0.000 2.325 274 L HA 0.506 4.846 4.340 0.000 0.000 0.279 274 L C -0.234 176.785 176.870 0.248 0.000 1.054 274 L CA -0.731 54.209 54.840 0.168 0.000 0.804 274 L CB 0.842 43.008 42.059 0.179 0.000 1.200 274 L HN 0.371 nan 8.230 nan 0.000 0.436 275 I N 2.684 123.348 120.570 0.157 0.000 2.392 275 I HA 0.382 4.552 4.170 0.000 0.000 0.295 275 I C -0.726 175.471 176.117 0.134 0.000 0.985 275 I CA -0.529 60.816 61.300 0.075 0.000 1.221 275 I CB 1.201 39.233 38.000 0.054 0.000 1.366 275 I HN 0.490 nan 8.210 nan 0.000 0.467 276 Y N 4.209 124.448 120.300 -0.101 0.000 2.655 276 Y HA 0.757 5.307 4.550 0.000 0.000 0.336 276 Y C -1.837 173.956 175.900 -0.178 0.000 1.154 276 Y CA -1.441 56.533 58.100 -0.210 0.000 1.055 276 Y CB 1.074 39.257 38.460 -0.461 0.000 1.295 276 Y HN 0.242 nan 8.280 nan 0.000 0.465 277 L N 2.470 123.713 121.223 0.034 0.000 2.317 277 L HA 0.431 4.771 4.340 0.000 0.000 0.281 277 L C -0.867 176.234 176.870 0.384 0.000 1.024 277 L CA -0.676 54.215 54.840 0.084 0.000 0.810 277 L CB 1.588 43.743 42.059 0.161 0.000 1.240 277 L HN 0.728 nan 8.230 nan 0.000 0.427 278 D N 4.476 125.153 120.400 0.461 0.000 2.375 278 D HA 0.303 4.943 4.640 0.000 0.000 0.247 278 D C -2.152 174.448 176.300 0.500 0.000 1.061 278 D CA -1.566 52.767 54.000 0.554 0.000 0.834 278 D CB 3.101 44.224 40.800 0.538 0.000 1.247 278 D HN 0.249 nan 8.370 nan 0.000 0.489 279 P HA 0.110 nan 4.420 nan 0.000 0.268 279 P C -0.286 176.620 177.300 -0.656 0.000 1.329 279 P CA -0.005 62.882 63.100 -0.355 0.000 0.899 279 P CB 0.014 31.419 31.700 -0.492 0.000 1.378 280 H N 0.165 119.120 119.070 -0.192 0.000 2.966 280 H HA 0.362 4.919 4.556 0.000 0.000 0.217 280 H C 0.091 175.438 175.328 0.032 0.000 1.906 280 H CA 0.484 56.413 56.048 -0.198 0.000 1.351 280 H CB -0.608 29.150 29.762 -0.007 0.000 1.722 280 H HN -0.066 nan 8.280 nan 0.000 0.562 281 T N 0.635 115.232 114.554 0.070 0.000 3.105 281 T HA 0.221 4.571 4.350 0.000 0.000 0.321 281 T C -0.482 174.297 174.700 0.130 0.000 1.135 281 T CA -0.783 61.408 62.100 0.151 0.000 1.053 281 T CB 0.911 69.861 68.868 0.138 0.000 1.133 281 T HN 0.222 nan 8.240 nan 0.000 0.463 282 T N 5.594 120.253 114.554 0.176 0.000 2.733 282 T HA 0.469 4.819 4.350 0.000 0.000 0.294 282 T C -0.250 174.469 174.700 0.032 0.000 0.956 282 T CA -0.489 61.684 62.100 0.120 0.000 0.987 282 T CB 0.908 69.828 68.868 0.087 0.000 0.920 282 T HN 0.572 nan 8.240 nan 0.000 0.470 283 Q N 3.098 122.886 119.800 -0.019 0.000 2.306 283 Q HA 0.380 4.720 4.340 0.000 0.000 0.265 283 Q C -2.604 173.381 176.000 -0.026 0.000 1.022 283 Q CA -2.534 53.240 55.803 -0.050 0.000 0.853 283 Q CB 1.683 30.335 28.738 -0.144 0.000 1.327 283 Q HN 0.318 nan 8.270 nan 0.000 0.449 284 P HA -0.029 nan 4.420 nan 0.000 0.268 284 P C -1.048 176.268 177.300 0.027 0.000 1.205 284 P CA 0.179 63.281 63.100 0.004 0.000 0.771 284 P CB 0.505 32.210 31.700 0.009 0.000 0.858 285 A N 3.362 126.230 122.820 0.079 0.000 2.483 285 A HA 0.192 4.512 4.320 0.000 0.000 0.238 285 A C 0.025 177.678 177.584 0.116 0.000 1.070 285 A CA -0.008 52.119 52.037 0.150 0.000 0.770 285 A CB -0.168 18.977 19.000 0.241 0.000 1.008 285 A HN 0.394 nan 8.150 nan 0.000 0.497 286 V N 2.239 122.244 119.914 0.152 0.000 2.432 286 V HA 0.554 4.675 4.120 0.000 0.000 0.275 286 V C 0.951 177.123 176.094 0.130 0.000 1.043 286 V CA 0.257 62.645 62.300 0.146 0.000 0.925 286 V CB 0.523 32.488 31.823 0.237 0.000 0.985 286 V HN 1.224 nan 8.190 nan 0.000 0.466 292 C N -0.304 118.956 119.300 -0.066 0.000 2.473 292 C HA 0.333 4.793 4.460 0.000 0.000 0.279 292 C C 1.686 176.509 174.990 -0.278 0.000 1.250 292 C CA 0.859 59.797 59.018 -0.133 0.000 1.713 292 C CB -1.359 26.299 27.740 -0.136 0.000 2.066 292 C HN 0.585 nan 8.230 nan 0.000 0.474 293 F N 2.089 121.758 119.950 -0.469 0.000 2.642 293 F HA 0.341 4.868 4.527 0.000 0.000 0.371 293 F C -0.205 175.505 175.800 -0.151 0.000 1.120 293 F CA 0.377 58.048 58.000 -0.548 0.000 1.331 293 F CB 0.145 38.986 39.000 -0.265 0.000 1.044 293 F HN 0.244 nan 8.300 nan 0.000 0.594 294 I N 6.790 126.781 120.570 -0.964 0.000 2.586 294 I HA 0.227 4.397 4.170 0.000 0.000 0.288 294 I C -2.567 173.191 176.117 -0.598 0.000 1.147 294 I CA -2.022 58.950 61.300 -0.546 0.000 1.047 294 I CB 2.132 40.148 38.000 0.027 0.000 1.244 294 I HN 0.393 nan 8.210 nan 0.000 0.429 295 P HA 0.056 nan 4.420 nan 0.000 0.264 295 P C -0.387 177.071 177.300 0.265 0.000 1.229 295 P CA 0.109 63.211 63.100 0.004 0.000 0.780 295 P CB 0.276 32.051 31.700 0.126 0.000 0.808 296 D N 1.692 122.352 120.400 0.433 0.000 2.402 296 D HA -0.004 4.636 4.640 0.000 0.000 0.216 296 D C 0.987 177.598 176.300 0.519 0.000 1.128 296 D CA 0.057 54.416 54.000 0.599 0.000 0.833 296 D CB -0.160 41.031 40.800 0.651 0.000 0.971 296 D HN 0.128 nan 8.370 nan 0.000 0.503 297 E N 0.664 121.113 120.200 0.414 0.000 2.118 297 E HA -0.174 4.176 4.350 0.000 0.000 0.195 297 E C 1.823 178.513 176.600 0.151 0.000 0.992 297 E CA 1.816 58.416 56.400 0.334 0.000 0.804 297 E CB -0.055 29.827 29.700 0.302 0.000 0.741 297 E HN 0.379 nan 8.360 nan 0.000 0.458 298 S N -0.730 114.963 115.700 -0.012 0.000 2.555 298 S HA -0.052 4.418 4.470 0.000 0.000 0.230 298 S C 1.047 175.401 174.600 -0.410 0.000 0.978 298 S CA 0.286 58.354 58.200 -0.220 0.000 0.934 298 S CB -0.256 62.691 63.200 -0.421 0.000 0.766 298 S HN 0.184 nan 8.310 nan 0.000 0.533 299 F N 1.481 121.376 119.950 -0.092 0.000 2.639 299 F HA 0.395 4.922 4.527 0.000 0.000 0.300 299 F C 0.802 176.212 175.800 -0.651 0.000 1.109 299 F CA -0.501 57.270 58.000 -0.383 0.000 1.335 299 F CB 0.224 38.935 39.000 -0.481 0.000 1.014 299 F HN 0.265 nan 8.300 nan 0.000 0.537 300 H N -0.517 118.532 119.070 -0.035 0.000 2.840 300 H HA 0.173 4.730 4.556 0.000 0.000 0.340 300 H C -0.821 174.376 175.328 -0.219 0.000 1.004 300 H CA -1.083 54.803 56.048 -0.270 0.000 1.288 300 H CB 1.705 30.923 29.762 -0.907 0.000 1.607 300 H HN -0.019 nan 8.280 nan 0.000 0.522 301 C N 4.153 123.180 119.300 -0.454 0.000 2.619 301 C HA 0.083 4.544 4.460 0.000 0.000 0.389 301 C C 1.413 176.019 174.990 -0.641 0.000 1.314 301 C CA 0.118 58.482 59.018 -1.091 0.000 1.678 301 C CB -0.938 25.849 27.740 -1.589 0.000 2.398 301 C HN 0.803 nan 8.230 nan 0.000 0.582 302 Q N 2.136 121.648 119.800 -0.479 0.000 2.247 302 Q HA 0.101 4.441 4.340 0.000 0.000 0.211 302 Q C 0.172 176.024 176.000 -0.246 0.000 0.861 302 Q CA -0.024 55.628 55.803 -0.252 0.000 0.949 302 Q CB 0.324 29.024 28.738 -0.063 0.000 1.115 302 Q HN 1.002 nan 8.270 nan 0.000 0.507 303 H N -0.752 118.154 119.070 -0.273 0.000 2.509 303 H HA 0.320 4.877 4.556 0.000 0.000 0.359 303 H C -2.420 172.798 175.328 -0.183 0.000 1.253 303 H CA -2.607 53.280 56.048 -0.270 0.000 1.373 303 H CB -0.717 28.806 29.762 -0.399 0.000 1.555 303 H HN -0.212 nan 8.280 nan 0.000 0.586 304 P HA 0.039 nan 4.420 nan 0.000 0.263 304 P C -2.510 174.887 177.300 0.161 0.000 1.195 304 P CA -0.946 62.220 63.100 0.110 0.000 0.762 304 P CB -0.042 31.723 31.700 0.108 0.000 0.799 305 P HA -0.069 nan 4.420 nan 0.000 0.262 305 P C 0.027 177.126 177.300 -0.334 0.000 1.182 305 P CA 0.108 63.068 63.100 -0.233 0.000 0.761 305 P CB 0.272 31.844 31.700 -0.214 0.000 0.795 306 C N 5.374 124.417 119.300 -0.428 0.000 2.653 306 C HA 0.217 4.677 4.460 0.000 0.000 0.421 306 C C 1.321 175.866 174.990 -0.743 0.000 1.334 306 C CA -0.013 58.558 59.018 -0.745 0.000 1.885 306 C CB -1.003 25.935 27.740 -1.337 0.000 2.645 306 C HN 0.540 nan 8.230 nan 0.000 0.601 307 R N 2.502 122.743 120.500 -0.432 0.000 2.750 307 R HA 0.774 5.114 4.340 0.000 0.000 0.281 307 R C -0.762 175.593 176.300 0.091 0.000 0.972 307 R CA -0.531 55.481 56.100 -0.146 0.000 0.912 307 R CB 1.856 32.034 30.300 -0.204 0.000 1.187 307 R HN 0.757 nan 8.270 nan 0.000 0.464 308 M N 0.845 120.579 119.600 0.223 0.000 2.484 308 M HA 0.272 4.752 4.480 0.000 0.000 0.289 308 M C -1.032 175.344 176.300 0.125 0.000 1.206 308 M CA -0.503 54.918 55.300 0.202 0.000 0.892 308 M CB 2.528 35.298 32.600 0.283 0.000 1.712 308 M HN 0.574 nan 8.290 nan 0.000 0.462 309 S N 2.768 118.514 115.700 0.078 0.000 2.516 309 S HA 0.235 4.705 4.470 0.000 0.000 0.282 309 S C 1.202 175.827 174.600 0.041 0.000 1.286 309 S CA -0.377 57.856 58.200 0.055 0.000 1.066 309 S CB 0.124 63.348 63.200 0.040 0.000 0.884 309 S HN 0.684 nan 8.310 nan 0.000 0.491 310 I N 4.478 125.064 120.570 0.027 0.000 2.248 310 I HA -0.238 3.932 4.170 0.000 0.000 0.248 310 I C 2.474 178.587 176.117 -0.006 0.000 1.107 310 I CA 1.606 62.901 61.300 -0.009 0.000 1.373 310 I CB -0.559 37.430 38.000 -0.017 0.000 1.055 310 I HN 0.790 nan 8.210 nan 0.000 0.418 311 A N 0.333 123.160 122.820 0.012 0.000 2.239 311 A HA -0.032 4.288 4.320 0.000 0.000 0.209 311 A C 1.995 179.592 177.584 0.023 0.000 1.171 311 A CA 1.547 53.594 52.037 0.018 0.000 0.768 311 A CB -0.781 18.231 19.000 0.021 0.000 0.790 311 A HN 0.545 nan 8.150 nan 0.000 0.478 312 E N -0.716 119.499 120.200 0.024 0.000 2.501 312 E HA 0.469 4.819 4.350 0.000 0.000 0.201 312 E C 0.375 177.000 176.600 0.041 0.000 1.016 312 E CA -0.385 56.036 56.400 0.035 0.000 0.920 312 E CB -0.289 29.436 29.700 0.042 0.000 1.023 312 E HN 0.574 nan 8.360 nan 0.000 0.474 313 L N 1.619 122.849 121.223 0.011 0.000 2.367 313 L HA 0.194 4.534 4.340 0.000 0.000 0.275 313 L C -0.056 176.831 176.870 0.028 0.000 1.129 313 L CA -0.273 54.560 54.840 -0.011 0.000 0.839 313 L CB 1.302 43.269 42.059 -0.153 0.000 1.133 313 L HN 0.312 nan 8.230 nan 0.000 0.453 314 D N 5.705 126.151 120.400 0.078 0.000 2.414 314 D HA 0.040 4.680 4.640 0.000 0.000 0.242 314 D C -1.835 174.506 176.300 0.069 0.000 1.129 314 D CA -1.239 52.813 54.000 0.087 0.000 0.885 314 D CB 1.934 42.809 40.800 0.126 0.000 1.198 314 D HN 0.361 nan 8.370 nan 0.000 0.437 315 P HA -0.077 nan 4.420 nan 0.000 0.216 315 P C 0.296 177.630 177.300 0.056 0.000 1.150 315 P CA 0.673 63.806 63.100 0.056 0.000 0.837 315 P CB 0.189 31.929 31.700 0.067 0.000 0.786 316 S N 0.145 115.899 115.700 0.090 0.000 2.430 316 S HA 0.395 4.866 4.470 0.000 0.000 0.282 316 S C 0.094 174.763 174.600 0.115 0.000 1.186 316 S CA -0.543 57.717 58.200 0.100 0.000 1.060 316 S CB -1.290 61.992 63.200 0.137 0.000 0.966 316 S HN -0.002 nan 8.310 nan 0.000 0.501 317 I N 1.293 121.912 120.570 0.082 0.000 3.354 317 I HA 0.970 5.140 4.170 0.000 0.000 0.316 317 I C -1.056 175.103 176.117 0.069 0.000 1.182 317 I CA -1.599 59.760 61.300 0.098 0.000 0.942 317 I CB 1.883 39.926 38.000 0.073 0.000 1.299 317 I HN 0.546 nan 8.210 nan 0.000 0.473 318 A N 1.906 124.773 122.820 0.078 0.000 2.414 318 A HA 0.657 4.977 4.320 0.000 0.000 0.286 318 A C -1.338 176.264 177.584 0.030 0.000 1.073 318 A CA -0.579 51.484 52.037 0.043 0.000 0.727 318 A CB 1.497 20.516 19.000 0.032 0.000 1.215 318 A HN 0.793 nan 8.150 nan 0.000 0.430 319 V N 2.695 122.602 119.914 -0.012 0.000 2.481 319 V HA 0.829 4.949 4.120 0.000 0.000 0.286 319 V C 0.546 176.512 176.094 -0.214 0.000 1.042 319 V CA 0.633 62.863 62.300 -0.117 0.000 0.928 319 V CB 1.449 33.231 31.823 -0.068 0.000 0.986 319 V HN 1.321 nan 8.190 nan 0.000 0.462 320 G N 5.053 113.631 108.800 -0.370 0.000 2.481 320 G HA2 0.763 4.723 3.960 0.000 0.000 0.315 320 G HA3 0.763 4.723 3.960 0.000 0.000 0.315 320 G C -1.662 172.822 174.900 -0.693 0.000 1.231 320 G CA -0.558 44.341 45.100 -0.335 0.000 0.968 320 G HN 0.600 nan 8.290 nan 0.000 0.482 321 F N -0.402 119.522 119.950 -0.043 0.000 2.601 321 F HA 0.547 5.074 4.527 0.000 0.000 0.309 321 F C -1.007 174.783 175.800 -0.016 0.000 1.089 321 F CA -0.818 57.139 58.000 -0.072 0.000 0.940 321 F CB 2.837 41.603 39.000 -0.391 0.000 1.273 321 F HN 0.442 nan 8.300 nan 0.000 0.450 322 F N 2.942 122.943 119.950 0.084 0.000 2.477 322 F HA 0.647 5.174 4.527 0.000 0.000 0.335 322 F C -1.123 174.716 175.800 0.065 0.000 1.130 322 F CA -1.191 56.825 58.000 0.026 0.000 0.948 322 F CB 0.900 39.900 39.000 0.001 0.000 1.154 322 F HN 0.443 nan 8.300 nan 0.000 0.439 323 C N 7.495 126.437 119.300 -0.596 0.000 2.335 323 C HA 0.305 4.765 4.460 0.000 0.000 0.318 323 C C 1.469 176.084 174.990 -0.625 0.000 1.150 323 C CA -0.963 57.809 59.018 -0.409 0.000 1.466 323 C CB 0.434 28.165 27.740 -0.015 0.000 2.024 323 C HN 1.076 nan 8.230 nan 0.000 0.429 324 K N 1.771 121.713 120.400 -0.763 0.000 2.097 324 K HA -0.079 4.241 4.320 0.000 0.000 0.205 324 K C 1.081 177.624 176.600 -0.096 0.000 1.050 324 K CA 1.475 57.484 56.287 -0.463 0.000 0.938 324 K CB 0.241 32.657 32.500 -0.139 0.000 0.718 324 K HN 0.838 nan 8.250 nan 0.000 0.442 325 T N -3.493 110.942 114.554 -0.198 0.000 2.926 325 T HA 0.167 4.518 4.350 0.000 0.000 0.289 325 T C 0.707 174.868 174.700 -0.899 0.000 1.054 325 T CA -0.882 61.004 62.100 -0.357 0.000 1.015 325 T CB 1.673 70.412 68.868 -0.214 0.000 1.167 325 T HN 0.172 nan 8.240 nan 0.000 0.526 326 E N -0.052 119.350 120.200 -1.330 0.000 2.204 326 E HA -0.172 4.179 4.350 0.000 0.000 0.194 326 E C 1.034 177.267 176.600 -0.612 0.000 0.989 326 E CA 1.285 56.758 56.400 -1.544 0.000 0.824 326 E CB -0.098 28.871 29.700 -1.217 0.000 0.756 326 E HN 0.629 nan 8.360 nan 0.000 0.477 327 D N 0.914 121.081 120.400 -0.388 0.000 2.144 327 D HA -0.153 4.487 4.640 0.000 0.000 0.200 327 D C 1.420 177.626 176.300 -0.155 0.000 0.978 327 D CA 0.911 54.786 54.000 -0.209 0.000 0.833 327 D CB -0.221 40.494 40.800 -0.141 0.000 0.961 327 D HN 0.271 nan 8.370 nan 0.000 0.470 328 D N 0.019 120.322 120.400 -0.162 0.000 2.097 328 D HA -0.153 4.487 4.640 0.000 0.000 0.195 328 D C 1.913 178.216 176.300 0.006 0.000 0.989 328 D CA 0.492 54.452 54.000 -0.066 0.000 0.827 328 D CB -0.418 40.329 40.800 -0.089 0.000 0.966 328 D HN 0.177 nan 8.370 nan 0.000 0.456 329 F N 2.454 122.288 119.950 -0.193 0.000 2.134 329 F HA -0.169 4.359 4.527 0.000 0.000 0.299 329 F C 1.923 177.740 175.800 0.029 0.000 1.097 329 F CA 1.169 59.136 58.000 -0.056 0.000 1.264 329 F CB -0.331 38.599 39.000 -0.117 0.000 1.001 329 F HN -0.153 nan 8.300 nan 0.000 0.479 330 N N 0.599 119.184 118.700 -0.192 0.000 2.120 330 N HA -0.218 4.522 4.740 0.000 0.000 0.188 330 N C 1.634 177.023 175.510 -0.201 0.000 1.024 330 N CA 1.726 54.631 53.050 -0.242 0.000 0.852 330 N CB -0.867 37.532 38.487 -0.148 0.000 1.003 330 N HN 0.451 nan 8.380 nan 0.000 0.424 331 D N -0.279 120.053 120.400 -0.115 0.000 2.117 331 D HA -0.173 4.468 4.640 0.000 0.000 0.197 331 D C 1.883 178.132 176.300 -0.085 0.000 0.987 331 D CA 0.930 54.883 54.000 -0.078 0.000 0.829 331 D CB -0.143 40.644 40.800 -0.021 0.000 0.961 331 D HN 0.323 nan 8.370 nan 0.000 0.460 332 W N 0.572 121.734 121.300 -0.230 0.000 2.335 332 W HA -0.240 4.420 4.660 0.000 0.000 0.311 332 W C 2.321 178.647 176.519 -0.322 0.000 1.213 332 W CA 1.537 58.728 57.345 -0.257 0.000 1.274 332 W CB -0.696 28.612 29.460 -0.255 0.000 1.148 332 W HN 0.091 nan 8.180 nan 0.000 0.498 333 C N 0.227 119.267 119.300 -0.433 0.000 2.413 333 C HA -0.235 4.225 4.460 0.000 0.000 0.276 333 C C 3.164 177.878 174.990 -0.461 0.000 1.248 333 C CA 2.283 60.963 59.018 -0.563 0.000 1.742 333 C CB -1.692 25.767 27.740 -0.468 0.000 2.017 333 C HN 0.628 nan 8.230 nan 0.000 0.481 334 Q N -0.002 119.597 119.800 -0.334 0.000 2.124 334 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 334 Q C 1.749 177.581 176.000 -0.280 0.000 0.977 334 Q CA 2.024 57.676 55.803 -0.251 0.000 0.850 334 Q CB -0.748 27.884 28.738 -0.176 0.000 0.901 334 Q HN 0.855 nan 8.270 nan 0.000 0.429 335 Q N -0.513 119.082 119.800 -0.342 0.000 2.172 335 Q HA -0.007 4.333 4.340 0.000 0.000 0.200 335 Q C 2.232 177.975 176.000 -0.427 0.000 0.964 335 Q CA 1.206 56.810 55.803 -0.331 0.000 0.855 335 Q CB 0.110 28.677 28.738 -0.286 0.000 0.918 335 Q HN 0.537 nan 8.270 nan 0.000 0.444 336 V N 1.344 120.883 119.914 -0.625 0.000 2.667 336 V HA -0.239 3.882 4.120 0.000 0.000 0.252 336 V C 2.586 178.443 176.094 -0.394 0.000 1.065 336 V CA 2.089 64.030 62.300 -0.598 0.000 1.083 336 V CB -0.881 30.436 31.823 -0.844 0.000 0.692 336 V HN 0.416 nan 8.190 nan 0.000 0.468 337 K N 0.739 120.937 120.400 -0.337 0.000 2.026 337 K HA -0.224 4.097 4.320 0.000 0.000 0.208 337 K C 2.062 178.536 176.600 -0.210 0.000 1.048 337 K CA 1.833 57.978 56.287 -0.235 0.000 0.929 337 K CB -0.578 31.804 32.500 -0.197 0.000 0.713 337 K HN 0.591 nan 8.250 nan 0.000 0.439 338 K N 0.166 120.435 120.400 -0.218 0.000 1.969 338 K HA -0.052 4.268 4.320 0.000 0.000 0.216 338 K C 2.281 178.745 176.600 -0.226 0.000 1.048 338 K CA 1.445 57.614 56.287 -0.196 0.000 0.948 338 K CB -0.718 31.667 32.500 -0.192 0.000 0.726 338 K HN 0.361 nan 8.250 nan 0.000 0.442 339 L N 1.008 122.057 121.223 -0.290 0.000 2.113 339 L HA -0.363 3.978 4.340 0.000 0.000 0.221 339 L C 2.536 179.254 176.870 -0.254 0.000 1.084 339 L CA 2.529 57.171 54.840 -0.330 0.000 0.787 339 L CB -0.748 41.099 42.059 -0.353 0.000 0.893 339 L HN 0.408 nan 8.230 nan 0.000 0.440 340 S N -0.014 115.540 115.700 -0.244 0.000 2.345 340 S HA -0.061 4.409 4.470 0.000 0.000 0.220 340 S C 2.307 176.820 174.600 -0.146 0.000 1.031 340 S CA 2.681 60.763 58.200 -0.198 0.000 0.996 340 S CB -1.371 61.712 63.200 -0.195 0.000 0.882 340 S HN 0.548 nan 8.310 nan 0.000 0.445 341 L N 1.214 122.353 121.223 -0.140 0.000 1.961 341 L HA 0.468 4.809 4.340 0.000 0.000 0.210 341 L C 2.268 179.078 176.870 -0.100 0.000 1.072 341 L CA 2.165 56.940 54.840 -0.108 0.000 0.749 341 L CB -2.096 39.901 42.059 -0.103 0.000 0.889 341 L HN 0.898 nan 8.230 nan 0.000 0.432 348 M N 1.020 120.562 119.600 -0.097 0.000 2.435 348 M HA 0.167 4.647 4.480 0.000 0.000 0.265 348 M C 0.233 176.583 176.300 0.084 0.000 1.104 348 M CA 1.173 56.446 55.300 -0.046 0.000 1.140 348 M CB -0.070 32.495 32.600 -0.058 0.000 1.372 348 M HN 0.450 nan 8.290 nan 0.000 0.456 349 F N -2.113 117.880 119.950 0.072 0.000 2.668 349 F HA 0.811 5.338 4.527 0.000 0.000 0.309 349 F C -0.655 175.183 175.800 0.064 0.000 1.117 349 F CA -1.510 56.539 58.000 0.082 0.000 0.951 349 F CB 0.470 39.545 39.000 0.125 0.000 1.323 349 F HN -0.203 nan 8.300 nan 0.000 0.451 350 E N 1.351 121.727 120.200 0.293 0.000 2.212 350 E HA 0.762 5.112 4.350 0.000 0.000 0.270 350 E C -2.075 174.678 176.600 0.254 0.000 0.956 350 E CA -0.986 55.517 56.400 0.172 0.000 0.825 350 E CB 2.073 31.835 29.700 0.103 0.000 1.167 350 E HN 0.919 nan 8.360 nan 0.000 0.400 351 L N 2.098 123.412 121.223 0.152 0.000 2.325 351 L HA 0.687 5.027 4.340 0.000 0.000 0.281 351 L C -0.445 176.479 176.870 0.089 0.000 1.004 351 L CA -0.856 54.073 54.840 0.147 0.000 0.823 351 L CB 1.421 43.518 42.059 0.062 0.000 1.236 351 L HN 0.695 nan 8.230 nan 0.000 0.415 352 V N 1.621 121.601 119.914 0.110 0.000 2.962 352 V HA 0.663 4.783 4.120 0.000 0.000 0.313 352 V C 0.602 176.748 176.094 0.088 0.000 1.099 352 V CA -0.560 61.787 62.300 0.079 0.000 0.971 352 V CB 1.828 33.695 31.823 0.073 0.000 1.028 352 V HN 0.759 nan 8.190 nan 0.000 0.430 353 E N 2.113 122.352 120.200 0.065 0.000 2.072 353 E HA -0.015 4.335 4.350 0.000 0.000 0.190 353 E C 0.817 177.456 176.600 0.065 0.000 0.982 353 E CA 1.764 58.205 56.400 0.069 0.000 0.803 353 E CB 0.166 29.895 29.700 0.048 0.000 0.755 353 E HN 0.863 nan 8.360 nan 0.000 0.453 354 Q N -0.588 119.244 119.800 0.053 0.000 2.421 354 Q HA 0.229 4.569 4.340 0.000 0.000 0.280 354 Q C -1.106 174.921 176.000 0.046 0.000 1.085 354 Q CA -0.710 55.120 55.803 0.045 0.000 0.807 354 Q CB 1.312 30.071 28.738 0.034 0.000 1.405 354 Q HN 0.237 nan 8.270 nan 0.000 0.419 363 D N 1.164 121.565 120.400 0.002 0.000 2.412 363 D HA 0.324 4.964 4.640 0.000 0.000 0.257 363 D C 0.093 176.398 176.300 0.007 0.000 1.217 363 D CA 0.446 54.446 54.000 0.001 0.000 0.897 363 D CB 0.650 41.442 40.800 -0.014 0.000 1.132 363 D HN 0.274 nan 8.370 nan 0.000 0.493 364 V N 0.504 120.428 119.914 0.017 0.000 2.864 364 V HA 0.635 4.755 4.120 0.000 0.000 0.314 364 V C -0.794 175.319 176.094 0.031 0.000 1.073 364 V CA -1.087 61.228 62.300 0.024 0.000 0.956 364 V CB 2.182 34.022 31.823 0.029 0.000 1.023 364 V HN 0.186 nan 8.190 nan 0.000 0.435 365 L N 3.422 124.665 121.223 0.034 0.000 2.305 365 L HA 0.618 4.959 4.340 0.000 0.000 0.284 365 L C -0.369 176.531 176.870 0.050 0.000 1.013 365 L CA -0.088 54.777 54.840 0.041 0.000 0.819 365 L CB 1.112 43.192 42.059 0.035 0.000 1.227 365 L HN 0.878 nan 8.230 nan 0.000 0.417 366 N N 4.126 122.863 118.700 0.061 0.000 2.434 366 N HA 0.464 5.204 4.740 0.000 0.000 0.272 366 N C -1.010 174.550 175.510 0.084 0.000 1.040 366 N CA -0.414 52.678 53.050 0.070 0.000 0.956 366 N CB 1.242 39.775 38.487 0.076 0.000 1.108 366 N HN 0.363 nan 8.380 nan 0.000 0.481 367 L N 2.014 123.287 121.223 0.082 0.000 2.262 367 L HA 0.420 4.760 4.340 0.000 0.000 0.288 367 L C -0.553 176.382 176.870 0.108 0.000 1.035 367 L CA -0.238 54.662 54.840 0.100 0.000 0.820 367 L CB 0.703 42.810 42.059 0.080 0.000 1.204 367 L HN 0.417 nan 8.230 nan 0.000 0.424 368 S N 6.767 122.561 115.700 0.156 0.000 2.494 368 S HA 0.412 4.882 4.470 0.000 0.000 0.312 368 S C -0.049 174.593 174.600 0.070 0.000 1.121 368 S CA -0.387 57.880 58.200 0.111 0.000 1.068 368 S CB -0.397 62.879 63.200 0.127 0.000 1.141 368 S HN 0.500 nan 8.310 nan 0.000 0.527 369 L N 5.072 126.324 121.223 0.048 0.000 2.281 369 L HA 0.300 4.641 4.340 0.000 0.000 0.285 369 L C 0.902 177.779 176.870 0.011 0.000 1.074 369 L CA -0.613 54.246 54.840 0.033 0.000 0.817 369 L CB 0.346 42.424 42.059 0.032 0.000 1.168 369 L HN 0.602 nan 8.230 nan 0.000 0.434 370 D N 1.501 121.901 120.400 0.001 0.000 2.411 370 D HA 0.102 4.742 4.640 0.000 0.000 0.251 370 D C 0.667 176.965 176.300 -0.004 0.000 1.201 370 D CA -0.593 53.400 54.000 -0.013 0.000 0.996 370 D CB 1.209 41.993 40.800 -0.025 0.000 1.101 370 D HN 0.369 nan 8.370 nan 0.000 0.504 371 S N 0.235 115.931 115.700 -0.007 0.000 2.380 371 S HA -0.197 4.273 4.470 0.000 0.000 0.229 371 S C 2.053 176.654 174.600 0.002 0.000 1.043 371 S CA 1.724 59.922 58.200 -0.002 0.000 1.038 371 S CB -0.299 62.898 63.200 -0.005 0.000 0.872 371 S HN 0.524 nan 8.310 nan 0.000 0.456 372 S N 1.113 116.813 115.700 0.001 0.000 2.355 372 S HA -0.074 4.396 4.470 0.000 0.000 0.222 372 S C 2.167 176.773 174.600 0.010 0.000 1.031 372 S CA 1.315 59.518 58.200 0.005 0.000 0.993 372 S CB -1.178 62.024 63.200 0.003 0.000 0.859 372 S HN 0.848 nan 8.310 nan 0.000 0.453 373 D N 1.048 121.455 120.400 0.012 0.000 2.149 373 D HA -0.084 4.556 4.640 0.000 0.000 0.198 373 D C 1.956 178.268 176.300 0.019 0.000 0.990 373 D CA 1.604 55.615 54.000 0.020 0.000 0.839 373 D CB -0.923 39.893 40.800 0.026 0.000 0.948 373 D HN 0.298 nan 8.370 nan 0.000 0.460 374 V N 0.824 120.747 119.914 0.015 0.000 2.490 374 V HA 0.054 4.174 4.120 0.000 0.000 0.250 374 V C 3.039 179.141 176.094 0.014 0.000 1.061 374 V CA 2.432 64.741 62.300 0.015 0.000 1.064 374 V CB -0.729 31.101 31.823 0.011 0.000 0.670 374 V HN 0.792 nan 8.190 nan 0.000 0.461 375 E N 0.521 120.728 120.200 0.012 0.000 2.033 375 E HA -0.149 4.201 4.350 0.000 0.000 0.189 375 E C 2.377 178.985 176.600 0.013 0.000 0.979 375 E CA 1.390 57.796 56.400 0.011 0.000 0.802 375 E CB -0.820 28.886 29.700 0.009 0.000 0.763 375 E HN 0.622 nan 8.360 nan 0.000 0.449 376 R N -0.038 120.471 120.500 0.015 0.000 2.293 376 R HA 0.320 4.660 4.340 0.000 0.000 0.219 376 R C 1.362 177.673 176.300 0.019 0.000 1.091 376 R CA 1.223 57.333 56.100 0.016 0.000 1.004 376 R CB -0.890 29.421 30.300 0.018 0.000 0.865 376 R HN 0.466 nan 8.270 nan 0.000 0.469 377 L N 0.000 121.235 121.223 0.019 0.000 2.949 377 L HA 0.000 4.340 4.340 0.000 0.000 0.249 377 L CA 0.000 54.853 54.840 0.021 0.000 0.813 377 L CB 0.000 42.074 42.059 0.025 0.000 0.961 377 L HN 0.000 nan 8.230 nan 0.000 0.502