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 2iru_1_A DATA FIRST_RESID 6 DATA SEQUENCE SASEQRVTLT NADKVLYPAT GTTKSDIFDY YAGVAEVMLG HIAGRPATRK DATA SEQUENCE RWPNGVDQPA FFEKQLALSA PPWLSRATVA HRSGTTTYPI IDSATGLAWI DATA SEQUENCE AQQAALEVHV PQWRFVAEPG SGELNPGPAT RLVFDLDPGE GVMMAQLAEV DATA SEQUENCE ARAVRDLLAD IGLVTFPVTS GSKGLHLYTP LDEPVSSRGA TVLAKRVAQR DATA SEQUENCE LEQAMPALVT STMTKSLRAG KVFVDWSQNS GSKTTIAPYS LRGRTHPTVA DATA SEQUENCE APRTWAELDD PALRQLSYDE VLTRIARDGD LLERLD 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.597 174.600 -0.006 0.000 1.055 6 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 6 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 7 A N 2.920 125.744 122.820 0.005 0.000 2.119 7 A HA 0.103 4.425 4.320 0.003 0.000 0.217 7 A C 1.745 179.352 177.584 0.039 0.000 1.153 7 A CA 1.601 53.652 52.037 0.023 0.000 0.692 7 A CB -0.493 18.520 19.000 0.022 0.000 0.799 7 A HN 1.475 nan 8.150 nan 0.000 0.458 8 S N -0.656 115.053 115.700 0.015 0.000 2.556 8 S HA 0.142 4.614 4.470 0.003 0.000 0.216 8 S C 0.408 174.971 174.600 -0.061 0.000 0.970 8 S CA -0.140 58.072 58.200 0.020 0.000 0.912 8 S CB -0.241 62.962 63.200 0.006 0.000 0.790 8 S HN 0.622 nan 8.310 nan 0.000 0.504 9 E N 2.136 122.279 120.200 -0.095 0.000 2.351 9 E HA 0.027 4.379 4.350 0.003 0.000 0.266 9 E C -0.540 175.781 176.600 -0.464 0.000 1.031 9 E CA -0.042 56.234 56.400 -0.207 0.000 0.911 9 E CB 0.380 30.004 29.700 -0.126 0.000 0.986 9 E HN 0.455 nan 8.360 nan 0.000 0.446 10 Q N 4.551 123.907 119.800 -0.741 0.000 2.296 10 Q HA 0.368 4.710 4.340 0.003 0.000 0.257 10 Q C -0.594 174.920 176.000 -0.810 0.000 0.942 10 Q CA -0.094 54.769 55.803 -1.567 0.000 0.939 10 Q CB 1.453 29.240 28.738 -1.585 0.000 1.198 10 Q HN 0.374 nan 8.270 nan 0.000 0.429 11 R N 1.352 121.565 120.500 -0.479 0.000 2.604 11 R HA 0.632 4.974 4.340 0.003 0.000 0.281 11 R C -1.345 175.115 176.300 0.266 0.000 1.020 11 R CA -0.703 55.375 56.100 -0.037 0.000 0.899 11 R CB 2.113 32.430 30.300 0.027 0.000 1.205 11 R HN 0.288 nan 8.270 nan 0.000 0.450 12 V N 1.652 121.732 119.914 0.276 0.000 2.638 12 V HA 0.400 4.522 4.120 0.003 0.000 0.306 12 V C -0.421 175.846 176.094 0.288 0.000 1.052 12 V CA -0.695 61.834 62.300 0.383 0.000 0.885 12 V CB 2.450 34.576 31.823 0.506 0.000 0.999 12 V HN 0.762 nan 8.190 nan 0.000 0.424 13 T N 5.698 120.379 114.554 0.212 0.000 2.743 13 T HA 0.449 4.801 4.350 0.003 0.000 0.292 13 T C -0.384 174.320 174.700 0.006 0.000 0.972 13 T CA -0.219 61.938 62.100 0.096 0.000 0.967 13 T CB 0.976 69.888 68.868 0.074 0.000 0.926 13 T HN 0.421 nan 8.240 nan 0.000 0.459 14 L N 5.452 126.559 121.223 -0.193 0.000 2.360 14 L HA 0.434 4.776 4.340 0.003 0.000 0.276 14 L C 0.659 177.417 176.870 -0.186 0.000 1.121 14 L CA 0.302 54.926 54.840 -0.361 0.000 0.845 14 L CB 0.232 41.735 42.059 -0.928 0.000 1.143 14 L HN 0.768 nan 8.230 nan 0.000 0.452 15 T N 0.882 115.370 114.554 -0.110 0.000 2.940 15 T HA 0.454 4.806 4.350 0.003 0.000 0.288 15 T C 0.237 174.899 174.700 -0.063 0.000 1.033 15 T CA -0.385 61.676 62.100 -0.065 0.000 1.033 15 T CB 0.800 69.655 68.868 -0.023 0.000 1.079 15 T HN 0.696 nan 8.240 nan 0.000 0.496 16 N N -0.080 118.593 118.700 -0.044 0.000 2.725 16 N HA -0.200 4.542 4.740 0.003 0.000 0.251 16 N C 1.156 176.641 175.510 -0.043 0.000 1.031 16 N CA 0.450 53.480 53.050 -0.033 0.000 0.720 16 N CB -1.109 37.367 38.487 -0.020 0.000 0.930 16 N HN 0.888 nan 8.380 nan 0.000 0.543 17 A N 0.811 123.593 122.820 -0.063 0.000 1.958 17 A HA -0.271 4.050 4.320 0.003 0.000 0.221 17 A C 1.943 179.510 177.584 -0.027 0.000 1.178 17 A CA 2.093 54.091 52.037 -0.065 0.000 0.642 17 A CB -0.263 18.691 19.000 -0.077 0.000 0.816 17 A HN 0.684 nan 8.150 nan 0.000 0.453 18 D N -0.632 119.756 120.400 -0.019 0.000 2.349 18 D HA -0.023 4.619 4.640 0.003 0.000 0.224 18 D C 0.749 177.047 176.300 -0.003 0.000 1.029 18 D CA 0.219 54.215 54.000 -0.007 0.000 0.879 18 D CB -0.444 40.353 40.800 -0.005 0.000 0.906 18 D HN 0.415 nan 8.370 nan 0.000 0.528 19 K N 1.192 121.588 120.400 -0.007 0.000 2.436 19 K HA 0.125 4.447 4.320 0.003 0.000 0.282 19 K C -0.584 176.016 176.600 0.000 0.000 1.044 19 K CA -0.286 55.999 56.287 -0.004 0.000 1.028 19 K CB 0.822 33.318 32.500 -0.007 0.000 0.919 19 K HN -0.167 nan 8.250 nan 0.000 0.474 20 V N 7.426 127.341 119.914 0.002 0.000 2.470 20 V HA 0.010 4.132 4.120 0.003 0.000 0.276 20 V C 1.203 177.288 176.094 -0.014 0.000 1.040 20 V CA 0.061 62.366 62.300 0.008 0.000 1.008 20 V CB 0.973 32.804 31.823 0.012 0.000 0.990 20 V HN 0.799 nan 8.190 nan 0.000 0.477 21 L N 4.496 125.710 121.223 -0.016 0.000 2.556 21 L HA 0.265 4.607 4.340 0.003 0.000 0.226 21 L C -0.181 176.477 176.870 -0.352 0.000 1.089 21 L CA 0.467 55.215 54.840 -0.154 0.000 0.864 21 L CB 0.114 42.071 42.059 -0.170 0.000 1.067 21 L HN 0.561 nan 8.230 nan 0.000 0.477 22 Y N -0.361 119.874 120.300 -0.109 0.000 2.646 22 Y HA 0.292 4.844 4.550 0.003 0.000 0.334 22 Y C -1.789 174.071 175.900 -0.067 0.000 1.004 22 Y CA -1.897 56.138 58.100 -0.108 0.000 1.301 22 Y CB 0.868 39.249 38.460 -0.131 0.000 1.093 22 Y HN -0.127 nan 8.280 nan 0.000 0.530 23 P HA -0.217 nan 4.420 nan 0.000 0.219 23 P C 1.413 178.740 177.300 0.045 0.000 1.146 23 P CA 1.740 64.862 63.100 0.036 0.000 0.808 23 P CB 0.396 32.106 31.700 0.017 0.000 0.779 24 A N -0.616 122.247 122.820 0.072 0.000 2.019 24 A HA -0.136 4.186 4.320 0.003 0.000 0.219 24 A C 2.003 179.582 177.584 -0.008 0.000 1.164 24 A CA 2.379 54.454 52.037 0.065 0.000 0.644 24 A CB -1.466 17.627 19.000 0.154 0.000 0.805 24 A HN 0.365 nan 8.150 nan 0.000 0.449 25 T N -6.365 108.171 114.554 -0.030 0.000 2.975 25 T HA 0.437 4.789 4.350 0.003 0.000 0.261 25 T C 1.331 176.009 174.700 -0.038 0.000 0.984 25 T CA 1.035 63.073 62.100 -0.104 0.000 0.911 25 T CB 0.368 69.101 68.868 -0.224 0.000 1.127 25 T HN 1.681 nan 8.240 nan 0.000 0.514 26 G N 1.837 110.642 108.800 0.009 0.000 2.148 26 G HA2 -0.256 3.706 3.960 0.003 0.000 0.254 26 G HA3 -0.256 3.706 3.960 0.003 0.000 0.254 26 G C 0.121 175.038 174.900 0.028 0.000 0.981 26 G CA 0.171 45.282 45.100 0.018 0.000 0.670 26 G HN 0.716 nan 8.290 nan 0.000 0.528 27 T N 2.007 116.585 114.554 0.039 0.000 2.867 27 T HA 0.460 4.812 4.350 0.003 0.000 0.297 27 T C 1.030 175.766 174.700 0.060 0.000 0.989 27 T CA 0.902 63.011 62.100 0.015 0.000 1.159 27 T CB 1.026 69.814 68.868 -0.133 0.000 0.928 27 T HN 0.928 nan 8.240 nan 0.000 0.538 28 T N 0.756 115.322 114.554 0.019 0.000 2.937 28 T HA 0.440 4.792 4.350 0.003 0.000 0.283 28 T C 1.301 176.015 174.700 0.023 0.000 1.012 28 T CA -1.142 60.972 62.100 0.024 0.000 0.997 28 T CB 1.444 70.324 68.868 0.019 0.000 1.136 28 T HN 0.417 nan 8.240 nan 0.000 0.551 29 K N 0.237 120.651 120.400 0.023 0.000 2.063 29 K HA -0.124 4.197 4.320 0.003 0.000 0.208 29 K C 2.541 179.181 176.600 0.067 0.000 1.048 29 K CA 1.476 57.786 56.287 0.038 0.000 0.928 29 K CB -0.501 32.002 32.500 0.005 0.000 0.713 29 K HN 0.581 nan 8.250 nan 0.000 0.442 30 S N 1.253 116.976 115.700 0.040 0.000 2.370 30 S HA -0.183 4.289 4.470 0.003 0.000 0.226 30 S C 1.474 176.156 174.600 0.136 0.000 1.033 30 S CA 1.604 59.851 58.200 0.078 0.000 1.011 30 S CB -0.256 62.969 63.200 0.041 0.000 0.852 30 S HN 0.200 nan 8.310 nan 0.000 0.457 31 D N 1.210 121.653 120.400 0.072 0.000 2.104 31 D HA -0.093 4.549 4.640 0.003 0.000 0.194 31 D C 1.992 178.293 176.300 0.001 0.000 0.994 31 D CA 1.127 55.149 54.000 0.037 0.000 0.830 31 D CB -0.321 40.439 40.800 -0.066 0.000 0.959 31 D HN 0.372 nan 8.370 nan 0.000 0.452 32 I N 0.308 120.872 120.570 -0.009 0.000 2.252 32 I HA -0.199 3.973 4.170 0.003 0.000 0.245 32 I C 2.326 178.597 176.117 0.256 0.000 1.102 32 I CA 0.596 61.917 61.300 0.035 0.000 1.385 32 I CB -1.139 36.904 38.000 0.071 0.000 1.064 32 I HN -0.071 nan 8.210 nan 0.000 0.414 33 F N 2.359 122.380 119.950 0.118 0.000 2.095 33 F HA -0.266 4.263 4.527 0.004 0.000 0.298 33 F C 2.244 178.123 175.800 0.133 0.000 1.104 33 F CA 1.899 59.985 58.000 0.143 0.000 1.232 33 F CB -0.221 38.836 39.000 0.096 0.000 0.987 33 F HN 0.109 nan 8.300 nan 0.000 0.475 34 D N -1.441 119.109 120.400 0.251 0.000 2.149 34 D HA -0.201 4.441 4.640 0.003 0.000 0.201 34 D C 1.951 178.304 176.300 0.088 0.000 0.972 34 D CA 1.175 55.255 54.000 0.133 0.000 0.835 34 D CB -0.669 40.230 40.800 0.165 0.000 0.966 34 D HN 0.417 nan 8.370 nan 0.000 0.476 35 Y N 0.297 120.594 120.300 -0.005 0.000 2.145 35 Y HA -0.302 4.250 4.550 0.003 0.000 0.286 35 Y C 1.956 177.794 175.900 -0.102 0.000 1.145 35 Y CA 1.590 59.650 58.100 -0.067 0.000 1.148 35 Y CB -0.525 37.817 38.460 -0.198 0.000 0.981 35 Y HN -0.065 nan 8.280 nan 0.000 0.507 36 Y N -0.079 120.164 120.300 -0.094 0.000 2.293 36 Y HA -0.085 4.467 4.550 0.003 0.000 0.291 36 Y C 2.631 178.369 175.900 -0.269 0.000 1.137 36 Y CA 0.872 58.843 58.100 -0.215 0.000 1.202 36 Y CB -1.102 37.341 38.460 -0.029 0.000 0.990 36 Y HN 0.277 nan 8.280 nan 0.000 0.537 37 A N -0.134 122.616 122.820 -0.117 0.000 1.908 37 A HA -0.145 4.177 4.320 0.003 0.000 0.218 37 A C 2.617 180.100 177.584 -0.168 0.000 1.181 37 A CA 1.872 53.808 52.037 -0.168 0.000 0.627 37 A CB -1.422 17.460 19.000 -0.197 0.000 0.818 37 A HN 0.450 nan 8.150 nan 0.000 0.445 38 G N -0.597 108.086 108.800 -0.194 0.000 2.422 38 G HA2 -0.034 3.928 3.960 0.003 0.000 0.218 38 G HA3 -0.034 3.928 3.960 0.003 0.000 0.218 38 G C 1.421 176.156 174.900 -0.275 0.000 1.140 38 G CA 1.563 46.546 45.100 -0.194 0.000 0.775 38 G HN 1.105 nan 8.290 nan 0.000 0.545 39 V N -2.223 117.438 119.914 -0.420 0.000 3.608 39 V HA 0.554 4.676 4.120 0.003 0.000 0.269 39 V C 2.594 178.484 176.094 -0.340 0.000 1.245 39 V CA 0.873 62.894 62.300 -0.466 0.000 1.138 39 V CB -0.078 31.359 31.823 -0.644 0.000 0.841 39 V HN 0.327 nan 8.190 nan 0.000 0.451 40 A N 1.056 123.744 122.820 -0.219 0.000 1.892 40 A HA -0.305 4.017 4.320 0.003 0.000 0.218 40 A C 2.246 179.727 177.584 -0.171 0.000 1.188 40 A CA 2.460 54.408 52.037 -0.149 0.000 0.631 40 A CB -0.731 18.202 19.000 -0.112 0.000 0.822 40 A HN 0.703 nan 8.150 nan 0.000 0.447 41 E N -0.209 119.884 120.200 -0.179 0.000 2.058 41 E HA -0.176 4.176 4.350 0.003 0.000 0.194 41 E C 1.986 178.470 176.600 -0.193 0.000 0.997 41 E CA 2.184 58.489 56.400 -0.159 0.000 0.801 41 E CB -0.201 29.419 29.700 -0.135 0.000 0.746 41 E HN 0.601 nan 8.360 nan 0.000 0.450 42 V N -1.361 118.387 119.914 -0.277 0.000 2.788 42 V HA -0.067 4.055 4.120 0.003 0.000 0.251 42 V C 2.314 178.227 176.094 -0.301 0.000 1.068 42 V CA 1.459 63.572 62.300 -0.311 0.000 1.090 42 V CB -0.319 31.235 31.823 -0.447 0.000 0.710 42 V HN 0.235 nan 8.190 nan 0.000 0.467 43 M N -0.207 119.182 119.600 -0.352 0.000 2.236 43 M HA 0.074 4.556 4.480 0.003 0.000 0.266 43 M C 2.042 178.318 176.300 -0.039 0.000 1.070 43 M CA 1.660 56.912 55.300 -0.080 0.000 1.137 43 M CB -0.105 32.475 32.600 -0.034 0.000 1.378 43 M HN 0.358 nan 8.290 nan 0.000 0.426 44 L N -0.394 120.757 121.223 -0.121 0.000 2.083 44 L HA -0.129 4.213 4.340 0.003 0.000 0.209 44 L C 2.504 179.271 176.870 -0.172 0.000 1.083 44 L CA 1.293 56.069 54.840 -0.107 0.000 0.752 44 L CB -1.185 40.817 42.059 -0.094 0.000 0.899 44 L HN 0.475 nan 8.230 nan 0.000 0.433 45 G N -1.247 107.353 108.800 -0.334 0.000 2.448 45 G HA2 -0.214 3.748 3.960 0.003 0.000 0.219 45 G HA3 -0.214 3.748 3.960 0.003 0.000 0.219 45 G C 1.255 175.877 174.900 -0.463 0.000 1.127 45 G CA 0.437 45.276 45.100 -0.435 0.000 0.766 45 G HN 0.466 nan 8.290 nan 0.000 0.552 46 H N -0.178 118.853 119.070 -0.066 0.000 2.553 46 H HA 0.173 4.731 4.556 0.003 0.000 0.265 46 H C 2.183 177.454 175.328 -0.095 0.000 0.964 46 H CA 0.824 56.809 56.048 -0.104 0.000 1.156 46 H CB 0.290 29.968 29.762 -0.140 0.000 1.411 46 H HN 0.640 nan 8.280 nan 0.000 0.558 47 I N -2.412 118.154 120.570 -0.007 0.000 4.288 47 I HA 0.466 4.638 4.170 0.003 0.000 0.331 47 I C 0.897 177.000 176.117 -0.022 0.000 1.322 47 I CA -0.526 60.765 61.300 -0.014 0.000 1.149 47 I CB 0.256 38.265 38.000 0.015 0.000 1.112 47 I HN -0.144 nan 8.210 nan 0.000 0.403 48 A N 1.987 124.786 122.820 -0.035 0.000 2.565 48 A HA 0.359 4.681 4.320 0.003 0.000 0.237 48 A C 1.622 179.214 177.584 0.014 0.000 1.053 48 A CA 0.991 53.020 52.037 -0.013 0.000 0.755 48 A CB -0.739 18.239 19.000 -0.036 0.000 0.980 48 A HN 1.241 nan 8.150 nan 0.000 0.506 49 G N 1.857 110.696 108.800 0.065 0.000 2.189 49 G HA2 -0.269 3.693 3.960 0.003 0.000 0.267 49 G HA3 -0.269 3.693 3.960 0.003 0.000 0.267 49 G C 0.354 175.355 174.900 0.169 0.000 0.975 49 G CA 0.864 46.050 45.100 0.143 0.000 0.644 49 G HN 0.992 nan 8.290 nan 0.000 0.537 50 R N 0.851 121.373 120.500 0.037 0.000 2.532 50 R HA 0.501 4.843 4.340 0.003 0.000 0.295 50 R C -2.568 173.693 176.300 -0.065 0.000 0.968 50 R CA -2.030 53.965 56.100 -0.175 0.000 0.916 50 R CB 1.797 31.939 30.300 -0.263 0.000 1.124 50 R HN 0.083 nan 8.270 nan 0.000 0.463 51 P HA 0.041 nan 4.420 nan 0.000 0.271 51 P C -1.076 176.113 177.300 -0.185 0.000 1.226 51 P CA -0.097 62.908 63.100 -0.158 0.000 0.765 51 P CB 1.015 32.254 31.700 -0.768 0.000 0.835 52 A N 3.779 126.651 122.820 0.087 0.000 2.260 52 A HA 0.423 4.745 4.320 0.003 0.000 0.312 52 A C 0.411 178.173 177.584 0.296 0.000 1.321 52 A CA -0.278 51.850 52.037 0.152 0.000 0.928 52 A CB -0.211 18.896 19.000 0.179 0.000 1.158 52 A HN 0.435 nan 8.150 nan 0.000 0.542 53 T N 3.206 117.916 114.554 0.260 0.000 2.832 53 T HA 0.388 4.739 4.350 0.003 0.000 0.296 53 T C 0.310 175.200 174.700 0.316 0.000 0.968 53 T CA 0.134 62.423 62.100 0.315 0.000 1.107 53 T CB 0.237 69.235 68.868 0.216 0.000 0.916 53 T HN 0.634 nan 8.240 nan 0.000 0.517 54 R N 2.228 122.891 120.500 0.272 0.000 2.540 54 R HA 0.549 4.891 4.340 0.003 0.000 0.287 54 R C -0.157 176.214 176.300 0.120 0.000 0.980 54 R CA -0.640 55.569 56.100 0.182 0.000 0.966 54 R CB 0.914 31.244 30.300 0.049 0.000 1.106 54 R HN 0.428 nan 8.270 nan 0.000 0.480 55 K N 1.934 122.340 120.400 0.009 0.000 2.358 55 K HA 0.417 4.739 4.320 0.003 0.000 0.260 55 K C -0.800 175.552 176.600 -0.414 0.000 0.956 55 K CA -0.597 55.430 56.287 -0.434 0.000 0.834 55 K CB 1.006 33.081 32.500 -0.708 0.000 1.102 55 K HN 0.440 nan 8.250 nan 0.000 0.431 56 R N 3.093 123.070 120.500 -0.872 0.000 2.514 56 R HA 0.338 4.680 4.340 0.003 0.000 0.301 56 R C -0.825 174.980 176.300 -0.825 0.000 0.962 56 R CA -0.618 55.041 56.100 -0.736 0.000 0.882 56 R CB 1.399 31.091 30.300 -1.014 0.000 1.143 56 R HN 0.558 nan 8.270 nan 0.000 0.452 57 W N 3.855 124.920 121.300 -0.392 0.000 2.416 57 W HA 0.247 4.909 4.660 0.003 0.000 0.294 57 W C -2.185 174.218 176.519 -0.193 0.000 0.966 57 W CA -1.955 55.223 57.345 -0.278 0.000 1.686 57 W CB 1.448 30.749 29.460 -0.265 0.000 1.612 57 W HN 0.443 nan 8.180 nan 0.000 0.420 58 P HA -0.177 nan 4.420 nan 0.000 0.217 58 P C 0.872 178.193 177.300 0.035 0.000 1.148 58 P CA 1.829 64.948 63.100 0.030 0.000 0.828 58 P CB 0.403 32.154 31.700 0.084 0.000 0.783 59 N N -1.322 117.406 118.700 0.047 0.000 2.282 59 N HA 0.276 5.018 4.740 0.003 0.000 0.240 59 N C 0.572 176.091 175.510 0.015 0.000 1.182 59 N CA 0.627 53.694 53.050 0.027 0.000 0.874 59 N CB 0.876 39.379 38.487 0.026 0.000 1.126 59 N HN 0.066 nan 8.380 nan 0.000 0.516 60 G N -0.116 108.695 108.800 0.020 0.000 2.710 60 G HA2 -0.251 3.711 3.960 0.003 0.000 0.668 60 G HA3 -0.251 3.711 3.960 0.003 0.000 0.668 60 G C 0.715 175.572 174.900 -0.073 0.000 1.320 60 G CA -0.299 44.735 45.100 -0.109 0.000 0.860 60 G HN 0.292 nan 8.290 nan 0.000 0.538 61 V N -3.168 116.540 119.914 -0.343 0.000 3.380 61 V HA 0.207 4.329 4.120 0.003 0.000 0.268 61 V C 1.424 177.491 176.094 -0.044 0.000 1.168 61 V CA 2.390 64.479 62.300 -0.352 0.000 1.156 61 V CB -0.022 31.418 31.823 -0.638 0.000 0.785 61 V HN 0.525 nan 8.190 nan 0.000 0.487 62 D N -0.314 120.076 120.400 -0.017 0.000 2.349 62 D HA 0.200 4.842 4.640 0.003 0.000 0.214 62 D C 0.827 177.158 176.300 0.051 0.000 1.063 62 D CA 0.396 54.409 54.000 0.023 0.000 0.847 62 D CB 0.307 41.110 40.800 0.005 0.000 0.933 62 D HN 0.498 nan 8.370 nan 0.000 0.513 63 Q N 0.192 120.044 119.800 0.085 0.000 2.416 63 Q HA 0.437 4.779 4.340 0.003 0.000 0.279 63 Q C -2.444 173.611 176.000 0.091 0.000 1.101 63 Q CA -1.957 53.891 55.803 0.075 0.000 0.830 63 Q CB 1.419 30.191 28.738 0.056 0.000 1.402 63 Q HN -0.079 nan 8.270 nan 0.000 0.445 64 P HA 0.129 nan 4.420 nan 0.000 0.267 64 P C -1.324 175.896 177.300 -0.133 0.000 1.200 64 P CA 0.239 63.328 63.100 -0.019 0.000 0.772 64 P CB 0.526 32.226 31.700 0.000 0.000 0.855 65 A N 2.371 124.988 122.820 -0.339 0.000 2.386 65 A HA 0.909 5.231 4.320 0.003 0.000 0.308 65 A C -1.137 176.175 177.584 -0.454 0.000 1.128 65 A CA -0.522 51.030 52.037 -0.807 0.000 0.789 65 A CB 0.947 18.798 19.000 -1.916 0.000 1.325 65 A HN 0.523 nan 8.150 nan 0.000 0.437 66 F N -1.919 117.659 119.950 -0.620 0.000 2.608 66 F HA 0.767 5.296 4.527 0.003 0.000 0.309 66 F C -1.330 174.223 175.800 -0.412 0.000 1.103 66 F CA -1.377 56.383 58.000 -0.400 0.000 0.954 66 F CB 0.696 39.567 39.000 -0.215 0.000 1.267 66 F HN 0.380 nan 8.300 nan 0.000 0.444 67 F N 1.670 121.578 119.950 -0.069 0.000 2.459 67 F HA 0.419 4.948 4.527 0.004 0.000 0.346 67 F C 0.391 176.261 175.800 0.118 0.000 1.128 67 F CA 0.165 58.125 58.000 -0.067 0.000 1.268 67 F CB 0.945 39.895 39.000 -0.083 0.000 1.161 67 F HN 0.674 nan 8.300 nan 0.000 0.583 68 E N 2.291 122.684 120.200 0.322 0.000 2.290 68 E HA 0.312 4.664 4.350 0.003 0.000 0.274 68 E C -0.589 176.115 176.600 0.174 0.000 0.889 68 E CA -0.465 56.087 56.400 0.253 0.000 0.760 68 E CB 1.518 31.396 29.700 0.297 0.000 1.206 68 E HN 0.642 nan 8.360 nan 0.000 0.419 69 K N 1.850 122.282 120.400 0.053 0.000 2.378 69 K HA 0.088 4.410 4.320 0.003 0.000 0.222 69 K C 0.159 176.581 176.600 -0.298 0.000 1.178 69 K CA -0.276 55.949 56.287 -0.104 0.000 0.827 69 K CB 0.078 32.450 32.500 -0.213 0.000 1.412 69 K HN 0.332 nan 8.250 nan 0.000 0.443 70 Q N 1.934 121.568 119.800 -0.276 0.000 2.333 70 Q HA -0.031 4.311 4.340 0.003 0.000 0.299 70 Q C -0.936 175.029 176.000 -0.058 0.000 1.067 70 Q CA 0.171 55.853 55.803 -0.202 0.000 0.943 70 Q CB 0.426 29.096 28.738 -0.112 0.000 1.233 70 Q HN 0.098 nan 8.270 nan 0.000 0.401 71 L N 4.267 125.467 121.223 -0.040 0.000 2.283 71 L HA 0.499 4.841 4.340 0.003 0.000 0.287 71 L C -0.590 176.275 176.870 -0.009 0.000 1.073 71 L CA 0.228 55.074 54.840 0.009 0.000 0.822 71 L CB 0.051 42.086 42.059 -0.040 0.000 1.186 71 L HN 0.758 nan 8.230 nan 0.000 0.436 72 A N 4.216 127.058 122.820 0.037 0.000 2.483 72 A HA 0.116 4.438 4.320 0.003 0.000 0.238 72 A C 1.096 178.669 177.584 -0.020 0.000 1.070 72 A CA -0.180 51.868 52.037 0.019 0.000 0.770 72 A CB 0.123 19.157 19.000 0.058 0.000 1.008 72 A HN 0.897 nan 8.150 nan 0.000 0.497 73 L N 2.813 124.019 121.223 -0.028 0.000 2.187 73 L HA -0.161 4.181 4.340 0.003 0.000 0.213 73 L C 2.616 179.457 176.870 -0.048 0.000 1.100 73 L CA 2.724 57.536 54.840 -0.047 0.000 0.765 73 L CB -0.522 41.515 42.059 -0.036 0.000 0.904 73 L HN 0.875 nan 8.230 nan 0.000 0.437 74 S N -0.847 114.845 115.700 -0.015 0.000 2.474 74 S HA 0.124 4.596 4.470 0.003 0.000 0.235 74 S C 1.202 175.800 174.600 -0.004 0.000 0.997 74 S CA 0.162 58.364 58.200 0.003 0.000 0.949 74 S CB -0.831 62.392 63.200 0.037 0.000 0.766 74 S HN 0.448 nan 8.310 nan 0.000 0.517 75 A N 2.738 125.533 122.820 -0.041 0.000 2.406 75 A HA 0.539 4.861 4.320 0.003 0.000 0.243 75 A C -2.328 175.010 177.584 -0.409 0.000 1.082 75 A CA -1.441 50.489 52.037 -0.178 0.000 0.786 75 A CB -0.578 18.247 19.000 -0.291 0.000 1.029 75 A HN 0.285 nan 8.150 nan 0.000 0.495 76 P HA 0.107 nan 4.420 nan 0.000 0.265 76 P C -1.963 174.827 177.300 -0.850 0.000 1.193 76 P CA -0.704 61.868 63.100 -0.879 0.000 0.765 76 P CB 0.110 30.806 31.700 -1.674 0.000 0.823 77 P HA -0.095 nan 4.420 nan 0.000 0.226 77 P C 0.943 178.108 177.300 -0.225 0.000 1.153 77 P CA 1.116 64.048 63.100 -0.280 0.000 0.777 77 P CB -0.297 31.343 31.700 -0.100 0.000 0.794 78 W N -1.182 120.046 121.300 -0.121 0.000 3.047 78 W HA 0.201 4.863 4.660 0.003 0.000 0.250 78 W C -0.100 176.339 176.519 -0.133 0.000 1.314 78 W CA -0.480 56.801 57.345 -0.105 0.000 1.540 78 W CB -1.185 28.227 29.460 -0.080 0.000 1.127 78 W HN -0.174 nan 8.180 nan 0.000 0.679 79 L N 3.026 123.987 121.223 -0.438 0.000 2.499 79 L HA 0.014 4.356 4.340 0.003 0.000 0.273 79 L C 1.103 177.885 176.870 -0.146 0.000 1.195 79 L CA 0.265 54.906 54.840 -0.331 0.000 0.882 79 L CB 0.451 42.088 42.059 -0.704 0.000 1.133 79 L HN -0.204 nan 8.230 nan 0.000 0.483 80 S N 3.984 119.657 115.700 -0.045 0.000 2.568 80 S HA 0.331 4.803 4.470 0.003 0.000 0.282 80 S C -0.050 174.495 174.600 -0.092 0.000 1.338 80 S CA -0.401 57.768 58.200 -0.052 0.000 1.045 80 S CB 0.519 63.710 63.200 -0.015 0.000 0.873 80 S HN 0.648 nan 8.310 nan 0.000 0.516 81 R N -0.357 120.076 120.500 -0.112 0.000 2.710 81 R HA 0.824 5.166 4.340 0.003 0.000 0.270 81 R C -1.670 174.500 176.300 -0.217 0.000 1.021 81 R CA -1.155 54.873 56.100 -0.121 0.000 0.889 81 R CB 1.303 31.545 30.300 -0.096 0.000 1.243 81 R HN 0.647 nan 8.270 nan 0.000 0.464 82 A N 0.713 123.367 122.820 -0.278 0.000 2.610 82 A HA 0.662 4.984 4.320 0.003 0.000 0.291 82 A C -1.286 176.213 177.584 -0.142 0.000 1.086 82 A CA -0.745 51.008 52.037 -0.474 0.000 0.677 82 A CB 2.201 20.394 19.000 -1.345 0.000 1.278 82 A HN 0.641 nan 8.150 nan 0.000 0.414 83 T N 0.983 115.545 114.554 0.012 0.000 2.824 83 T HA 0.594 4.946 4.350 0.003 0.000 0.280 83 T C -0.521 174.431 174.700 0.421 0.000 0.995 83 T CA -0.360 61.875 62.100 0.225 0.000 1.009 83 T CB 1.263 70.200 68.868 0.115 0.000 0.955 83 T HN 0.717 nan 8.240 nan 0.000 0.452 84 V N 2.005 122.211 119.914 0.487 0.000 2.459 84 V HA 0.729 4.851 4.120 0.003 0.000 0.295 84 V C 0.140 176.416 176.094 0.302 0.000 1.029 84 V CA -1.167 61.387 62.300 0.424 0.000 0.874 84 V CB 1.506 33.652 31.823 0.537 0.000 0.985 84 V HN 1.060 nan 8.190 nan 0.000 0.438 85 A N 3.712 126.633 122.820 0.169 0.000 2.444 85 A HA 0.647 4.969 4.320 0.003 0.000 0.332 85 A C 0.036 177.655 177.584 0.058 0.000 1.430 85 A CA -0.432 51.643 52.037 0.063 0.000 0.975 85 A CB -0.565 18.444 19.000 0.014 0.000 1.147 85 A HN 1.150 nan 8.150 nan 0.000 0.524 86 H N -0.469 118.643 119.070 0.071 0.000 2.437 86 H HA 0.506 5.064 4.556 0.003 0.000 0.338 86 H C 1.374 176.723 175.328 0.035 0.000 1.495 86 H CA -0.687 55.395 56.048 0.057 0.000 1.453 86 H CB 0.650 30.460 29.762 0.080 0.000 1.707 86 H HN 0.363 nan 8.280 nan 0.000 0.655 87 R N 0.105 120.691 120.500 0.143 0.000 2.096 87 R HA -0.122 4.220 4.340 0.003 0.000 0.235 87 R C 0.863 177.171 176.300 0.013 0.000 1.127 87 R CA 1.768 57.905 56.100 0.061 0.000 0.968 87 R CB -0.549 29.803 30.300 0.087 0.000 0.861 87 R HN 0.815 nan 8.270 nan 0.000 0.440 88 S N -1.224 114.534 115.700 0.098 0.000 2.573 88 S HA 0.403 4.875 4.470 0.003 0.000 0.244 88 S C 0.600 175.135 174.600 -0.108 0.000 0.984 88 S CA 0.027 58.256 58.200 0.049 0.000 1.001 88 S CB 0.867 64.162 63.200 0.158 0.000 0.788 88 S HN 0.613 nan 8.310 nan 0.000 0.456 89 G N 0.191 108.718 108.800 -0.457 0.000 2.286 89 G HA2 0.281 4.243 3.960 0.003 0.000 0.118 89 G HA3 0.281 4.243 3.960 0.003 0.000 0.118 89 G C -0.999 173.500 174.900 -0.669 0.000 1.267 89 G CA -0.127 44.711 45.100 -0.436 0.000 1.171 89 G HN 0.555 nan 8.290 nan 0.000 0.465 90 T N 0.259 114.604 114.554 -0.349 0.000 3.012 90 T HA 0.668 5.020 4.350 0.003 0.000 0.330 90 T C -1.270 173.534 174.700 0.173 0.000 1.321 90 T CA 0.032 62.097 62.100 -0.058 0.000 1.067 90 T CB 1.961 70.813 68.868 -0.026 0.000 1.235 90 T HN 0.810 nan 8.240 nan 0.000 0.479 91 T N 2.409 117.118 114.554 0.258 0.000 2.881 91 T HA 0.546 4.898 4.350 0.003 0.000 0.290 91 T C -0.554 174.204 174.700 0.097 0.000 1.000 91 T CA -0.563 61.602 62.100 0.108 0.000 0.978 91 T CB 1.594 70.452 68.868 -0.017 0.000 0.997 91 T HN 0.512 nan 8.240 nan 0.000 0.443 92 T N 3.715 118.265 114.554 -0.008 0.000 2.743 92 T HA 0.490 4.842 4.350 0.003 0.000 0.292 92 T C -0.787 173.916 174.700 0.005 0.000 0.972 92 T CA -0.323 61.810 62.100 0.055 0.000 0.967 92 T CB 0.078 68.952 68.868 0.011 0.000 0.926 92 T HN 0.383 nan 8.240 nan 0.000 0.459 93 Y N 3.864 124.222 120.300 0.097 0.000 2.453 93 Y HA 0.443 4.995 4.550 0.003 0.000 0.326 93 Y C -1.923 174.000 175.900 0.039 0.000 1.186 93 Y CA -2.731 55.432 58.100 0.105 0.000 1.200 93 Y CB 1.174 39.749 38.460 0.192 0.000 1.247 93 Y HN 0.415 nan 8.280 nan 0.000 0.482 94 P HA 0.241 nan 4.420 nan 0.000 0.277 94 P C -0.858 176.522 177.300 0.134 0.000 1.240 94 P CA 0.034 63.184 63.100 0.084 0.000 0.798 94 P CB 1.222 32.963 31.700 0.068 0.000 0.979 95 I N 2.776 123.382 120.570 0.060 0.000 2.389 95 I HA 0.290 4.462 4.170 0.003 0.000 0.288 95 I C 0.186 176.343 176.117 0.067 0.000 0.999 95 I CA -0.904 60.444 61.300 0.080 0.000 1.129 95 I CB 1.307 39.342 38.000 0.059 0.000 1.288 95 I HN 0.063 nan 8.210 nan 0.000 0.444 96 I N 6.389 127.010 120.570 0.085 0.000 2.312 96 I HA 0.178 4.350 4.170 0.003 0.000 0.291 96 I C 0.081 176.232 176.117 0.058 0.000 1.031 96 I CA -0.022 61.333 61.300 0.091 0.000 1.293 96 I CB 0.752 38.816 38.000 0.107 0.000 1.403 96 I HN 0.670 nan 8.210 nan 0.000 0.484 97 D N 2.415 122.850 120.400 0.058 0.000 2.602 97 D HA 0.081 4.723 4.640 0.003 0.000 0.265 97 D C -0.029 176.282 176.300 0.018 0.000 1.454 97 D CA -0.209 53.807 54.000 0.028 0.000 0.795 97 D CB 0.216 41.033 40.800 0.027 0.000 1.140 97 D HN 0.365 nan 8.370 nan 0.000 0.486 98 S N -1.653 114.068 115.700 0.035 0.000 2.579 98 S HA 0.689 5.161 4.470 0.003 0.000 0.272 98 S C 1.062 175.664 174.600 0.005 0.000 1.141 98 S CA -0.400 57.803 58.200 0.005 0.000 0.843 98 S CB 1.592 64.793 63.200 0.001 0.000 1.122 98 S HN 0.114 nan 8.310 nan 0.000 0.468 99 A N 1.555 124.353 122.820 -0.037 0.000 1.940 99 A HA 0.007 4.329 4.320 0.003 0.000 0.219 99 A C 1.995 179.562 177.584 -0.028 0.000 1.176 99 A CA 2.427 54.433 52.037 -0.052 0.000 0.631 99 A CB -1.803 17.147 19.000 -0.084 0.000 0.814 99 A HN 0.947 nan 8.150 nan 0.000 0.446 100 T N -0.309 114.225 114.554 -0.033 0.000 2.915 100 T HA -0.005 4.347 4.350 0.003 0.000 0.269 100 T C 1.910 176.773 174.700 0.271 0.000 1.071 100 T CA 1.191 63.297 62.100 0.009 0.000 1.132 100 T CB -0.496 68.233 68.868 -0.231 0.000 0.878 100 T HN 0.597 nan 8.240 nan 0.000 0.479 101 G N 1.474 110.456 108.800 0.303 0.000 2.418 101 G HA2 -0.128 3.834 3.960 0.003 0.000 0.217 101 G HA3 -0.128 3.834 3.960 0.003 0.000 0.217 101 G C 1.446 176.533 174.900 0.313 0.000 1.158 101 G CA 0.416 45.759 45.100 0.405 0.000 0.771 101 G HN 0.445 nan 8.290 nan 0.000 0.545 102 L N 0.626 121.924 121.223 0.124 0.000 2.141 102 L HA 0.019 4.361 4.340 0.003 0.000 0.209 102 L C 3.378 180.242 176.870 -0.011 0.000 1.094 102 L CA 0.739 55.563 54.840 -0.028 0.000 0.763 102 L CB -0.309 41.703 42.059 -0.079 0.000 0.908 102 L HN 0.301 nan 8.230 nan 0.000 0.437 103 A N -0.360 122.483 122.820 0.038 0.000 1.908 103 A HA -0.289 4.033 4.320 0.003 0.000 0.218 103 A C 2.003 179.776 177.584 0.315 0.000 1.181 103 A CA 1.774 53.836 52.037 0.040 0.000 0.627 103 A CB -1.041 17.943 19.000 -0.026 0.000 0.818 103 A HN 0.646 nan 8.150 nan 0.000 0.445 104 W N 0.762 122.177 121.300 0.191 0.000 2.358 104 W HA -0.168 4.494 4.660 0.004 0.000 0.303 104 W C 1.702 178.277 176.519 0.092 0.000 1.208 104 W CA 1.573 59.021 57.345 0.173 0.000 1.274 104 W CB -0.218 29.327 29.460 0.141 0.000 1.138 104 W HN 0.243 nan 8.180 nan 0.000 0.515 105 I N 1.190 121.717 120.570 -0.073 0.000 2.151 105 I HA -0.322 3.850 4.170 0.003 0.000 0.243 105 I C 2.483 178.458 176.117 -0.237 0.000 1.080 105 I CA 1.968 63.064 61.300 -0.340 0.000 1.339 105 I CB -1.943 35.868 38.000 -0.315 0.000 1.039 105 I HN 0.155 nan 8.210 nan 0.000 0.409 106 A N 0.086 122.886 122.820 -0.033 0.000 1.873 106 A HA -0.265 4.057 4.320 0.003 0.000 0.215 106 A C 2.243 179.909 177.584 0.137 0.000 1.186 106 A CA 1.855 54.007 52.037 0.193 0.000 0.616 106 A CB -0.688 18.562 19.000 0.417 0.000 0.823 106 A HN 0.453 nan 8.150 nan 0.000 0.442 107 Q N -0.219 119.664 119.800 0.138 0.000 2.181 107 Q HA -0.178 4.164 4.340 0.003 0.000 0.205 107 Q C 1.894 177.846 176.000 -0.081 0.000 0.980 107 Q CA 1.936 57.775 55.803 0.061 0.000 0.862 107 Q CB -0.407 28.412 28.738 0.135 0.000 0.905 107 Q HN 0.623 nan 8.270 nan 0.000 0.429 108 Q N -0.484 119.156 119.800 -0.266 0.000 2.488 108 Q HA 0.086 4.428 4.340 0.003 0.000 0.211 108 Q C 0.585 176.476 176.000 -0.183 0.000 0.967 108 Q CA 0.884 56.485 55.803 -0.336 0.000 0.926 108 Q CB -0.081 28.221 28.738 -0.727 0.000 0.992 108 Q HN 0.552 nan 8.270 nan 0.000 0.506 109 A N 0.002 122.765 122.820 -0.095 0.000 2.826 109 A HA -0.239 4.083 4.320 0.003 0.000 0.274 109 A C 0.741 178.310 177.584 -0.025 0.000 1.443 109 A CA 0.805 52.826 52.037 -0.027 0.000 0.833 109 A CB -1.954 17.036 19.000 -0.017 0.000 1.023 109 A HN 0.394 nan 8.150 nan 0.000 0.600 110 A N 0.010 122.774 122.820 -0.093 0.000 2.990 110 A HA 0.563 4.885 4.320 0.003 0.000 0.282 110 A C 1.297 178.947 177.584 0.109 0.000 1.688 110 A CA 0.313 52.314 52.037 -0.061 0.000 1.391 110 A CB -0.592 18.294 19.000 -0.190 0.000 1.112 110 A HN 0.912 nan 8.150 nan 0.000 0.588 111 L N 0.198 121.559 121.223 0.231 0.000 2.079 111 L HA -0.125 4.217 4.340 0.003 0.000 0.210 111 L C 0.911 177.958 176.870 0.294 0.000 1.081 111 L CA 1.156 56.136 54.840 0.232 0.000 0.752 111 L CB -0.268 41.777 42.059 -0.024 0.000 0.896 111 L HN 0.594 nan 8.230 nan 0.000 0.433 112 E N -0.095 120.306 120.200 0.334 0.000 2.166 112 E HA 0.419 4.771 4.350 0.003 0.000 0.275 112 E C -1.076 175.703 176.600 0.298 0.000 0.941 112 E CA -0.463 56.128 56.400 0.319 0.000 0.784 112 E CB 2.706 32.684 29.700 0.464 0.000 1.115 112 E HN -0.147 nan 8.360 nan 0.000 0.399 113 V N 4.081 124.120 119.914 0.208 0.000 2.417 113 V HA 0.252 4.374 4.120 0.003 0.000 0.291 113 V C -0.344 175.822 176.094 0.121 0.000 1.024 113 V CA -0.681 61.734 62.300 0.192 0.000 0.861 113 V CB 1.142 33.027 31.823 0.103 0.000 0.985 113 V HN 0.654 nan 8.190 nan 0.000 0.436 114 H N 3.296 122.446 119.070 0.134 0.000 2.495 114 H HA 0.745 5.303 4.556 0.003 0.000 0.348 114 H C -0.745 174.588 175.328 0.008 0.000 1.113 114 H CA -0.561 55.542 56.048 0.092 0.000 1.195 114 H CB 2.549 32.397 29.762 0.144 0.000 1.521 114 H HN 0.586 nan 8.280 nan 0.000 0.509 115 V N 0.557 120.493 119.914 0.038 0.000 3.007 115 V HA 0.557 4.679 4.120 0.003 0.000 0.311 115 V C -2.816 173.165 176.094 -0.188 0.000 1.120 115 V CA -2.402 59.829 62.300 -0.115 0.000 0.980 115 V CB 2.639 34.384 31.823 -0.130 0.000 1.033 115 V HN 0.535 nan 8.190 nan 0.000 0.429 116 P HA 0.370 nan 4.420 nan 0.000 0.293 116 P C -0.562 176.508 177.300 -0.384 0.000 1.304 116 P CA -0.115 62.727 63.100 -0.430 0.000 0.767 116 P CB 1.028 32.251 31.700 -0.794 0.000 1.247 117 Q N -1.008 118.664 119.800 -0.213 0.000 2.319 117 Q HA 0.122 4.464 4.340 0.003 0.000 0.202 117 Q C 0.245 176.258 176.000 0.021 0.000 0.896 117 Q CA 0.467 56.245 55.803 -0.042 0.000 0.942 117 Q CB -0.154 28.615 28.738 0.053 0.000 1.083 117 Q HN 0.634 nan 8.270 nan 0.000 0.510 118 W N 0.218 121.475 121.300 -0.073 0.000 2.578 118 W HA 0.694 5.356 4.660 0.004 0.000 0.353 118 W C -0.639 175.793 176.519 -0.146 0.000 1.088 118 W CA -1.013 56.270 57.345 -0.103 0.000 1.235 118 W CB 0.717 30.097 29.460 -0.133 0.000 1.362 118 W HN -0.264 nan 8.180 nan 0.000 0.592 119 R N 0.887 121.529 120.500 0.237 0.000 2.711 119 R HA 0.454 4.796 4.340 0.003 0.000 0.284 119 R C -0.713 175.762 176.300 0.293 0.000 0.968 119 R CA -1.063 55.122 56.100 0.142 0.000 0.924 119 R CB 1.897 32.264 30.300 0.111 0.000 1.162 119 R HN 0.258 nan 8.270 nan 0.000 0.465 120 F N 1.417 121.576 119.950 0.348 0.000 2.595 120 F HA 0.081 4.609 4.527 0.002 0.000 0.359 120 F C 0.808 176.697 175.800 0.148 0.000 1.147 120 F CA 0.075 58.234 58.000 0.265 0.000 1.341 120 F CB 0.537 39.657 39.000 0.200 0.000 1.104 120 F HN 0.133 nan 8.300 nan 0.000 0.603 121 V N 0.187 120.286 119.914 0.309 0.000 2.709 121 V HA 0.860 4.982 4.120 0.003 0.000 0.308 121 V C -0.351 175.832 176.094 0.147 0.000 1.062 121 V CA -1.487 60.920 62.300 0.179 0.000 0.901 121 V CB 1.118 33.009 31.823 0.114 0.000 1.003 121 V HN 0.995 nan 8.190 nan 0.000 0.425 122 A N 2.992 125.874 122.820 0.104 0.000 2.444 122 A HA 0.344 4.666 4.320 0.003 0.000 0.273 122 A C 0.380 177.997 177.584 0.055 0.000 1.136 122 A CA -0.055 52.024 52.037 0.070 0.000 0.799 122 A CB -0.239 18.791 19.000 0.051 0.000 1.081 122 A HN 0.978 nan 8.150 nan 0.000 0.509 123 E N 3.923 124.153 120.200 0.049 0.000 2.366 123 E HA 0.074 4.426 4.350 0.003 0.000 0.266 123 E C -1.153 175.463 176.600 0.027 0.000 1.015 123 E CA -1.692 54.730 56.400 0.037 0.000 0.906 123 E CB 0.728 30.448 29.700 0.033 0.000 0.979 123 E HN 0.471 nan 8.360 nan 0.000 0.443 124 P HA -0.265 nan 4.420 nan 0.000 0.222 124 P C 1.087 178.396 177.300 0.015 0.000 1.159 124 P CA 1.783 64.894 63.100 0.018 0.000 0.920 124 P CB 0.023 31.732 31.700 0.016 0.000 0.793 125 G N -0.487 108.321 108.800 0.013 0.000 2.524 125 G HA2 -0.225 3.737 3.960 0.003 0.000 0.215 125 G HA3 -0.225 3.737 3.960 0.003 0.000 0.215 125 G C 1.759 176.665 174.900 0.010 0.000 1.239 125 G CA 1.967 47.073 45.100 0.010 0.000 0.798 125 G HN 0.480 nan 8.290 nan 0.000 0.557 126 S N -1.027 114.679 115.700 0.011 0.000 2.486 126 S HA 0.368 4.840 4.470 0.003 0.000 0.220 126 S C 1.891 176.496 174.600 0.010 0.000 1.011 126 S CA 1.062 59.267 58.200 0.009 0.000 0.921 126 S CB 0.244 63.449 63.200 0.008 0.000 0.785 126 S HN 1.764 nan 8.310 nan 0.000 0.517 127 G N 2.061 110.870 108.800 0.015 0.000 2.157 127 G HA2 -0.278 3.684 3.960 0.003 0.000 0.248 127 G HA3 -0.278 3.684 3.960 0.003 0.000 0.248 127 G C -0.195 174.715 174.900 0.016 0.000 0.979 127 G CA 0.147 45.257 45.100 0.017 0.000 0.650 127 G HN 0.926 nan 8.290 nan 0.000 0.529 128 E N 0.639 120.848 120.200 0.016 0.000 2.384 128 E HA 0.438 4.789 4.350 0.003 0.000 0.266 128 E C 0.214 176.834 176.600 0.034 0.000 1.012 128 E CA -0.594 55.814 56.400 0.014 0.000 0.901 128 E CB 0.814 30.523 29.700 0.015 0.000 0.967 128 E HN 0.369 nan 8.360 nan 0.000 0.435 129 L N 3.508 124.741 121.223 0.017 0.000 2.313 129 L HA 0.267 4.609 4.340 0.003 0.000 0.282 129 L C 0.031 177.014 176.870 0.188 0.000 1.092 129 L CA -0.398 54.482 54.840 0.067 0.000 0.831 129 L CB 0.175 42.174 42.059 -0.101 0.000 1.159 129 L HN 0.518 nan 8.230 nan 0.000 0.442 130 N N 3.567 122.442 118.700 0.293 0.000 2.265 130 N HA 0.467 5.209 4.740 0.003 0.000 0.300 130 N C -2.670 172.996 175.510 0.258 0.000 1.148 130 N CA -1.766 51.453 53.050 0.281 0.000 0.772 130 N CB 2.071 40.622 38.487 0.107 0.000 1.434 130 N HN 0.141 nan 8.380 nan 0.000 0.481 131 P HA 0.099 nan 4.420 nan 0.000 0.265 131 P C 0.036 177.146 177.300 -0.317 0.000 1.193 131 P CA 0.180 62.945 63.100 -0.558 0.000 0.765 131 P CB 0.474 31.455 31.700 -1.199 0.000 0.823 132 G N 3.290 111.983 108.800 -0.179 0.000 3.075 132 G HA2 0.629 4.591 3.960 0.003 0.000 0.253 132 G HA3 0.629 4.591 3.960 0.003 0.000 0.253 132 G C -2.797 172.064 174.900 -0.065 0.000 1.353 132 G CA -1.615 43.449 45.100 -0.060 0.000 1.051 132 G HN 0.231 nan 8.290 nan 0.000 0.553 133 P HA 0.374 nan 4.420 nan 0.000 0.272 133 P C -0.155 177.214 177.300 0.115 0.000 1.240 133 P CA -0.110 63.007 63.100 0.028 0.000 0.791 133 P CB 0.574 32.295 31.700 0.034 0.000 0.978 134 A N 1.011 123.900 122.820 0.115 0.000 2.477 134 A HA 0.266 4.588 4.320 0.003 0.000 0.246 134 A C 1.306 178.959 177.584 0.115 0.000 1.078 134 A CA 0.663 52.791 52.037 0.151 0.000 0.770 134 A CB -0.625 18.446 19.000 0.119 0.000 1.011 134 A HN 0.680 nan 8.150 nan 0.000 0.494 135 T N -0.635 113.988 114.554 0.115 0.000 3.014 135 T HA 0.259 4.611 4.350 0.003 0.000 0.250 135 T C 0.568 175.331 174.700 0.106 0.000 1.060 135 T CA 0.415 62.573 62.100 0.096 0.000 1.040 135 T CB -0.184 68.732 68.868 0.080 0.000 0.971 135 T HN 0.963 nan 8.240 nan 0.000 0.497 136 R N 0.019 120.590 120.500 0.118 0.000 2.710 136 R HA 0.642 4.984 4.340 0.003 0.000 0.270 136 R C -1.711 174.670 176.300 0.135 0.000 1.021 136 R CA -1.088 55.105 56.100 0.153 0.000 0.889 136 R CB 0.909 31.323 30.300 0.189 0.000 1.243 136 R HN 0.126 nan 8.270 nan 0.000 0.464 137 L N 1.288 122.595 121.223 0.141 0.000 2.360 137 L HA 0.672 5.014 4.340 0.003 0.000 0.271 137 L C -0.324 176.534 176.870 -0.021 0.000 1.057 137 L CA -1.313 53.538 54.840 0.018 0.000 0.803 137 L CB 1.714 43.773 42.059 -0.000 0.000 1.207 137 L HN 0.408 nan 8.230 nan 0.000 0.445 138 V N 2.359 122.122 119.914 -0.250 0.000 2.656 138 V HA 0.546 4.668 4.120 0.003 0.000 0.307 138 V C -1.188 174.603 176.094 -0.505 0.000 1.051 138 V CA -0.340 61.739 62.300 -0.368 0.000 0.893 138 V CB 1.954 33.518 31.823 -0.432 0.000 0.999 138 V HN 0.468 nan 8.190 nan 0.000 0.426 139 F N 4.141 124.014 119.950 -0.129 0.000 2.482 139 F HA 0.522 5.050 4.527 0.003 0.000 0.331 139 F C -0.069 175.658 175.800 -0.122 0.000 1.115 139 F CA -0.615 57.333 58.000 -0.086 0.000 0.955 139 F CB 1.803 40.777 39.000 -0.043 0.000 1.136 139 F HN 0.457 nan 8.300 nan 0.000 0.452 140 D N 3.613 123.992 120.400 -0.036 0.000 2.373 140 D HA 0.334 4.976 4.640 0.003 0.000 0.227 140 D C -1.215 174.924 176.300 -0.268 0.000 1.091 140 D CA -0.357 53.494 54.000 -0.248 0.000 0.840 140 D CB 1.024 41.689 40.800 -0.224 0.000 1.060 140 D HN 0.246 nan 8.370 nan 0.000 0.502 141 L N 3.990 125.074 121.223 -0.232 0.000 2.259 141 L HA 0.304 4.646 4.340 0.003 0.000 0.288 141 L C -0.095 176.694 176.870 -0.136 0.000 1.051 141 L CA -0.339 54.410 54.840 -0.152 0.000 0.824 141 L CB 1.137 43.146 42.059 -0.084 0.000 1.206 141 L HN 0.324 nan 8.230 nan 0.000 0.429 142 D N 5.627 125.977 120.400 -0.083 0.000 2.392 142 D HA 0.343 4.984 4.640 0.003 0.000 0.228 142 D C -2.426 173.911 176.300 0.061 0.000 1.074 142 D CA -1.677 52.323 54.000 -0.000 0.000 0.838 142 D CB 1.511 42.359 40.800 0.081 0.000 1.067 142 D HN 0.192 nan 8.370 nan 0.000 0.511 143 P HA 0.205 nan 4.420 nan 0.000 0.276 143 P C 0.417 177.743 177.300 0.044 0.000 1.253 143 P CA -0.346 62.775 63.100 0.035 0.000 0.766 143 P CB 1.235 32.943 31.700 0.012 0.000 0.845 144 G N 2.847 111.678 108.800 0.051 0.000 2.653 144 G HA2 0.086 4.048 3.960 0.003 0.000 0.265 144 G HA3 0.086 4.048 3.960 0.003 0.000 0.265 144 G C -0.228 174.685 174.900 0.022 0.000 1.237 144 G CA -0.254 44.869 45.100 0.038 0.000 0.946 144 G HN 0.471 nan 8.290 nan 0.000 0.522 145 E N -0.597 119.612 120.200 0.015 0.000 2.480 145 E HA 0.347 4.699 4.350 0.003 0.000 0.258 145 E C 1.352 177.958 176.600 0.010 0.000 0.984 145 E CA 1.404 57.810 56.400 0.010 0.000 0.930 145 E CB 0.031 29.735 29.700 0.006 0.000 0.936 145 E HN 1.314 nan 8.360 nan 0.000 0.466 146 G N 2.876 111.681 108.800 0.008 0.000 2.162 146 G HA2 -0.262 3.700 3.960 0.003 0.000 0.260 146 G HA3 -0.262 3.700 3.960 0.003 0.000 0.260 146 G C 0.108 175.013 174.900 0.008 0.000 0.976 146 G CA 0.219 45.323 45.100 0.007 0.000 0.655 146 G HN 0.536 nan 8.290 nan 0.000 0.533 147 V N 3.106 123.027 119.914 0.011 0.000 2.455 147 V HA 0.457 4.579 4.120 0.003 0.000 0.273 147 V C 1.091 177.190 176.094 0.008 0.000 1.045 147 V CA -0.212 62.096 62.300 0.013 0.000 0.976 147 V CB 1.183 33.018 31.823 0.019 0.000 0.993 147 V HN 0.324 nan 8.190 nan 0.000 0.475 148 M N 4.068 123.673 119.600 0.008 0.000 2.267 148 M HA 0.312 4.794 4.480 0.003 0.000 0.303 148 M C 1.175 177.478 176.300 0.006 0.000 1.164 148 M CA -0.648 54.655 55.300 0.005 0.000 1.060 148 M CB 0.631 33.234 32.600 0.005 0.000 1.455 148 M HN 0.485 nan 8.290 nan 0.000 0.483 149 M N 1.699 121.301 119.600 0.003 0.000 2.073 149 M HA -0.154 4.328 4.480 0.003 0.000 0.258 149 M C 2.079 178.386 176.300 0.011 0.000 1.070 149 M CA 2.471 57.773 55.300 0.004 0.000 1.103 149 M CB -1.592 31.008 32.600 0.001 0.000 1.321 149 M HN 0.880 nan 8.290 nan 0.000 0.405 150 A N -0.825 122.003 122.820 0.012 0.000 1.948 150 A HA -0.270 4.052 4.320 0.003 0.000 0.220 150 A C 2.122 179.717 177.584 0.019 0.000 1.177 150 A CA 2.201 54.249 52.037 0.017 0.000 0.636 150 A CB -0.882 18.126 19.000 0.013 0.000 0.815 150 A HN 0.708 nan 8.150 nan 0.000 0.449 151 Q N -1.025 118.785 119.800 0.016 0.000 2.046 151 Q HA -0.157 4.185 4.340 0.003 0.000 0.200 151 Q C 2.033 178.046 176.000 0.022 0.000 0.975 151 Q CA 1.628 57.441 55.803 0.017 0.000 0.836 151 Q CB -0.240 28.507 28.738 0.016 0.000 0.896 151 Q HN 0.549 nan 8.270 nan 0.000 0.428 152 L N 0.690 121.924 121.223 0.019 0.000 2.046 152 L HA -0.096 4.246 4.340 0.003 0.000 0.208 152 L C 2.181 179.071 176.870 0.033 0.000 1.077 152 L CA 2.205 57.056 54.840 0.018 0.000 0.747 152 L CB -0.774 41.288 42.059 0.005 0.000 0.896 152 L HN 0.263 nan 8.230 nan 0.000 0.432 153 A N -0.801 122.044 122.820 0.041 0.000 1.873 153 A HA -0.250 4.072 4.320 0.003 0.000 0.215 153 A C 2.330 179.971 177.584 0.095 0.000 1.186 153 A CA 1.638 53.722 52.037 0.079 0.000 0.616 153 A CB -0.754 18.287 19.000 0.069 0.000 0.823 153 A HN 0.619 nan 8.150 nan 0.000 0.442 154 E N -0.081 120.151 120.200 0.053 0.000 2.077 154 E HA -0.150 4.202 4.350 0.003 0.000 0.193 154 E C 1.847 178.463 176.600 0.027 0.000 0.989 154 E CA 1.603 58.023 56.400 0.033 0.000 0.800 154 E CB -0.153 29.557 29.700 0.016 0.000 0.746 154 E HN 0.310 nan 8.360 nan 0.000 0.452 155 V N 1.327 121.258 119.914 0.029 0.000 2.343 155 V HA -0.264 3.858 4.120 0.003 0.000 0.247 155 V C 2.520 178.630 176.094 0.027 0.000 1.051 155 V CA 1.779 64.090 62.300 0.017 0.000 1.036 155 V CB -0.863 30.970 31.823 0.017 0.000 0.654 155 V HN 0.463 nan 8.190 nan 0.000 0.451 156 A N 0.053 122.923 122.820 0.083 0.000 1.883 156 A HA -0.256 4.066 4.320 0.003 0.000 0.217 156 A C 2.379 180.095 177.584 0.219 0.000 1.186 156 A CA 2.000 54.148 52.037 0.185 0.000 0.624 156 A CB -0.534 18.619 19.000 0.255 0.000 0.822 156 A HN 0.512 nan 8.150 nan 0.000 0.444 157 R N -0.697 119.888 120.500 0.142 0.000 2.120 157 R HA -0.063 4.279 4.340 0.003 0.000 0.234 157 R C 2.434 178.633 176.300 -0.168 0.000 1.123 157 R CA 1.087 57.108 56.100 -0.132 0.000 0.975 157 R CB -0.423 29.820 30.300 -0.094 0.000 0.866 157 R HN 0.535 nan 8.270 nan 0.000 0.446 158 A N 0.680 123.449 122.820 -0.085 0.000 1.898 158 A HA -0.091 4.231 4.320 0.003 0.000 0.216 158 A C 2.336 179.846 177.584 -0.123 0.000 1.181 158 A CA 1.180 53.160 52.037 -0.095 0.000 0.620 158 A CB -0.412 18.553 19.000 -0.058 0.000 0.819 158 A HN 0.095 nan 8.150 nan 0.000 0.442 159 V N 0.326 120.163 119.914 -0.129 0.000 2.295 159 V HA -0.280 3.841 4.120 0.003 0.000 0.246 159 V C 2.644 178.622 176.094 -0.194 0.000 1.049 159 V CA 2.284 64.455 62.300 -0.214 0.000 1.024 159 V CB -0.869 30.774 31.823 -0.300 0.000 0.648 159 V HN 0.676 nan 8.190 nan 0.000 0.447 160 R N 0.082 120.484 120.500 -0.164 0.000 2.103 160 R HA -0.236 4.106 4.340 0.003 0.000 0.242 160 R C 1.989 178.146 176.300 -0.238 0.000 1.142 160 R CA 2.340 58.298 56.100 -0.237 0.000 0.960 160 R CB -0.411 29.514 30.300 -0.625 0.000 0.858 160 R HN 0.529 nan 8.270 nan 0.000 0.439 161 D N 0.294 120.557 120.400 -0.227 0.000 2.123 161 D HA -0.111 4.530 4.640 0.003 0.000 0.200 161 D C 1.980 178.205 176.300 -0.125 0.000 0.976 161 D CA 0.857 54.749 54.000 -0.180 0.000 0.831 161 D CB -0.144 40.559 40.800 -0.161 0.000 0.974 161 D HN 0.168 nan 8.370 nan 0.000 0.469 162 L N 0.349 121.503 121.223 -0.115 0.000 2.046 162 L HA -0.124 4.218 4.340 0.003 0.000 0.208 162 L C 2.473 179.304 176.870 -0.065 0.000 1.077 162 L CA 0.976 55.765 54.840 -0.084 0.000 0.747 162 L CB -0.480 41.526 42.059 -0.088 0.000 0.896 162 L HN 0.038 nan 8.230 nan 0.000 0.432 163 L N -1.115 120.063 121.223 -0.075 0.000 2.093 163 L HA -0.182 4.160 4.340 0.003 0.000 0.208 163 L C 2.684 179.537 176.870 -0.029 0.000 1.085 163 L CA 1.034 55.858 54.840 -0.026 0.000 0.755 163 L CB -0.805 41.252 42.059 -0.003 0.000 0.904 163 L HN 0.273 nan 8.230 nan 0.000 0.435 164 A N -0.206 122.573 122.820 -0.069 0.000 1.972 164 A HA -0.219 4.103 4.320 0.003 0.000 0.219 164 A C 1.835 179.390 177.584 -0.049 0.000 1.169 164 A CA 1.803 53.797 52.037 -0.071 0.000 0.635 164 A CB -0.442 18.488 19.000 -0.117 0.000 0.810 164 A HN 0.349 nan 8.150 nan 0.000 0.446 165 D N -0.077 120.296 120.400 -0.046 0.000 2.218 165 D HA -0.086 4.556 4.640 0.003 0.000 0.204 165 D C 1.025 177.315 176.300 -0.016 0.000 0.976 165 D CA 1.052 55.032 54.000 -0.033 0.000 0.853 165 D CB -0.211 40.569 40.800 -0.034 0.000 0.939 165 D HN 0.555 nan 8.370 nan 0.000 0.481 166 I N -0.730 119.837 120.570 -0.006 0.000 3.884 166 I HA 0.248 4.420 4.170 0.003 0.000 0.330 166 I C 1.272 177.398 176.117 0.015 0.000 1.451 166 I CA -0.077 61.228 61.300 0.009 0.000 1.165 166 I CB 0.185 38.198 38.000 0.022 0.000 1.097 166 I HN -0.081 nan 8.210 nan 0.000 0.404 167 G N 1.221 110.024 108.800 0.005 0.000 2.198 167 G HA2 -0.251 3.711 3.960 0.003 0.000 0.260 167 G HA3 -0.251 3.711 3.960 0.003 0.000 0.260 167 G C 0.061 174.975 174.900 0.024 0.000 1.025 167 G CA 0.021 45.127 45.100 0.009 0.000 0.769 167 G HN 0.362 nan 8.290 nan 0.000 0.507 168 L N -0.657 120.581 121.223 0.026 0.000 2.334 168 L HA 0.754 5.096 4.340 0.003 0.000 0.272 168 L C 0.450 177.334 176.870 0.023 0.000 1.020 168 L CA -1.363 53.510 54.840 0.053 0.000 0.812 168 L CB 1.987 44.096 42.059 0.084 0.000 1.264 168 L HN -0.061 nan 8.230 nan 0.000 0.439 169 V N 0.499 120.438 119.914 0.041 0.000 2.581 169 V HA 0.519 4.641 4.120 0.003 0.000 0.303 169 V C -0.132 175.929 176.094 -0.055 0.000 1.041 169 V CA -0.436 61.828 62.300 -0.060 0.000 0.907 169 V CB 2.054 33.822 31.823 -0.092 0.000 0.994 169 V HN 0.796 nan 8.190 nan 0.000 0.442 170 T N 4.370 118.854 114.554 -0.116 0.000 2.841 170 T HA 0.703 5.055 4.350 0.003 0.000 0.283 170 T C -0.943 173.779 174.700 0.037 0.000 1.000 170 T CA -0.165 61.999 62.100 0.108 0.000 0.977 170 T CB 1.020 70.047 68.868 0.265 0.000 0.979 170 T HN 0.301 nan 8.240 nan 0.000 0.446 171 F N 3.908 124.045 119.950 0.312 0.000 2.467 171 F HA 0.482 5.011 4.527 0.003 0.000 0.336 171 F C -2.205 173.578 175.800 -0.027 0.000 1.123 171 F CA -2.467 55.612 58.000 0.131 0.000 0.964 171 F CB 2.006 41.064 39.000 0.097 0.000 1.136 171 F HN 0.272 nan 8.300 nan 0.000 0.447 172 P HA 0.431 nan 4.420 nan 0.000 0.290 172 P C -1.143 176.088 177.300 -0.115 0.000 1.275 172 P CA -0.582 62.343 63.100 -0.292 0.000 0.841 172 P CB 2.329 33.567 31.700 -0.770 0.000 1.042 173 V N 1.841 121.742 119.914 -0.022 0.000 2.532 173 V HA 0.239 4.361 4.120 0.003 0.000 0.294 173 V C 0.287 176.388 176.094 0.011 0.000 1.036 173 V CA -0.633 61.670 62.300 0.004 0.000 0.876 173 V CB 1.524 33.424 31.823 0.127 0.000 1.012 173 V HN 0.679 nan 8.190 nan 0.000 0.432 174 T N 0.635 115.164 114.554 -0.043 0.000 2.888 174 T HA 0.134 4.486 4.350 0.003 0.000 0.301 174 T C 1.372 176.083 174.700 0.019 0.000 1.001 174 T CA 0.273 62.355 62.100 -0.030 0.000 1.147 174 T CB 1.227 70.065 68.868 -0.051 0.000 0.931 174 T HN 0.875 nan 8.240 nan 0.000 0.541 175 S N 2.031 117.761 115.700 0.051 0.000 2.481 175 S HA 0.201 4.673 4.470 0.003 0.000 0.231 175 S C 2.089 176.729 174.600 0.067 0.000 0.996 175 S CA 0.415 58.696 58.200 0.134 0.000 0.942 175 S CB -0.952 62.334 63.200 0.143 0.000 0.768 175 S HN 1.940 nan 8.310 nan 0.000 0.520 176 G N -0.036 108.777 108.800 0.021 0.000 2.225 176 G HA2 -0.301 3.661 3.960 0.003 0.000 0.254 176 G HA3 -0.301 3.661 3.960 0.003 0.000 0.254 176 G C 0.834 175.739 174.900 0.007 0.000 0.988 176 G CA 0.544 45.647 45.100 0.004 0.000 0.625 176 G HN 0.605 nan 8.290 nan 0.000 0.527 177 S N -0.762 114.951 115.700 0.022 0.000 2.910 177 S HA 0.482 4.954 4.470 0.003 0.000 0.167 177 S C 1.574 176.175 174.600 0.002 0.000 0.681 177 S CA 1.283 59.496 58.200 0.021 0.000 0.828 177 S CB 0.456 63.688 63.200 0.053 0.000 0.739 177 S HN 0.466 nan 8.310 nan 0.000 0.611 178 K N 0.210 120.610 120.400 0.000 0.000 2.550 178 K HA 0.280 4.602 4.320 0.003 0.000 0.205 178 K C 0.829 177.405 176.600 -0.040 0.000 1.429 178 K CA 0.322 56.601 56.287 -0.014 0.000 0.997 178 K CB 0.123 32.623 32.500 -0.001 0.000 1.328 178 K HN 0.394 nan 8.250 nan 0.000 0.546 179 G N 1.629 110.391 108.800 -0.064 0.000 2.614 179 G HA2 0.282 4.244 3.960 0.003 0.000 0.239 179 G HA3 0.282 4.244 3.960 0.003 0.000 0.239 179 G C -1.069 173.730 174.900 -0.168 0.000 1.240 179 G CA -0.271 44.731 45.100 -0.164 0.000 0.842 179 G HN 0.141 nan 8.290 nan 0.000 0.584 180 L N 1.141 122.236 121.223 -0.214 0.000 2.325 180 L HA 0.451 4.793 4.340 0.003 0.000 0.281 180 L C -0.424 176.292 176.870 -0.256 0.000 1.004 180 L CA -0.877 53.863 54.840 -0.167 0.000 0.823 180 L CB 1.275 43.270 42.059 -0.106 0.000 1.236 180 L HN 0.560 nan 8.230 nan 0.000 0.415 181 H N 5.873 124.901 119.070 -0.069 0.000 2.467 181 H HA 0.527 5.085 4.556 0.003 0.000 0.331 181 H C -0.950 174.309 175.328 -0.115 0.000 1.120 181 H CA -0.470 55.499 56.048 -0.132 0.000 1.270 181 H CB 1.952 31.595 29.762 -0.198 0.000 1.466 181 H HN 0.530 nan 8.280 nan 0.000 0.504 182 L N 3.660 124.888 121.223 0.008 0.000 2.356 182 L HA 0.327 4.669 4.340 0.003 0.000 0.277 182 L C -1.022 175.881 176.870 0.055 0.000 0.996 182 L CA -0.746 54.159 54.840 0.109 0.000 0.822 182 L CB 1.173 43.348 42.059 0.194 0.000 1.256 182 L HN 0.472 nan 8.230 nan 0.000 0.413 183 Y N 0.746 121.212 120.300 0.276 0.000 2.409 183 Y HA 0.551 5.102 4.550 0.003 0.000 0.339 183 Y C 0.203 176.332 175.900 0.382 0.000 1.033 183 Y CA -0.581 57.678 58.100 0.265 0.000 1.094 183 Y CB 2.494 41.042 38.460 0.147 0.000 1.210 183 Y HN 0.370 nan 8.280 nan 0.000 0.456 184 T N 5.252 120.094 114.554 0.480 0.000 2.949 184 T HA 0.314 4.666 4.350 0.003 0.000 0.300 184 T C -2.969 171.929 174.700 0.330 0.000 0.988 184 T CA -1.600 60.750 62.100 0.417 0.000 0.993 184 T CB 1.579 70.652 68.868 0.342 0.000 0.984 184 T HN 0.241 nan 8.240 nan 0.000 0.442 185 P HA 0.307 nan 4.420 nan 0.000 0.275 185 P C -0.601 176.807 177.300 0.181 0.000 1.227 185 P CA -0.540 62.694 63.100 0.224 0.000 0.781 185 P CB 0.884 32.712 31.700 0.214 0.000 0.906 186 L N 2.985 124.292 121.223 0.141 0.000 2.331 186 L HA 0.140 4.482 4.340 0.003 0.000 0.278 186 L C 1.505 178.432 176.870 0.096 0.000 1.106 186 L CA -0.288 54.621 54.840 0.114 0.000 0.824 186 L CB 0.252 42.370 42.059 0.098 0.000 1.142 186 L HN 0.274 nan 8.230 nan 0.000 0.443 187 D N 1.456 121.908 120.400 0.085 0.000 2.084 187 D HA -0.110 4.532 4.640 0.003 0.000 0.194 187 D C 0.484 176.819 176.300 0.059 0.000 0.990 187 D CA 1.358 55.400 54.000 0.069 0.000 0.826 187 D CB 0.284 41.120 40.800 0.060 0.000 0.971 187 D HN 0.657 nan 8.370 nan 0.000 0.453 188 E N 0.966 121.199 120.200 0.055 0.000 2.195 188 E HA 0.471 4.823 4.350 0.003 0.000 0.271 188 E C -2.562 174.067 176.600 0.049 0.000 0.923 188 E CA -2.109 54.319 56.400 0.046 0.000 0.790 188 E CB 1.620 31.342 29.700 0.037 0.000 1.155 188 E HN -0.107 nan 8.360 nan 0.000 0.402 189 P HA 0.031 nan 4.420 nan 0.000 0.268 189 P C -0.830 176.492 177.300 0.037 0.000 1.205 189 P CA -0.289 62.838 63.100 0.045 0.000 0.771 189 P CB 1.082 32.805 31.700 0.039 0.000 0.858 190 V N 1.816 121.754 119.914 0.039 0.000 2.971 190 V HA 0.334 4.456 4.120 0.003 0.000 0.309 190 V C 0.114 176.221 176.094 0.022 0.000 1.130 190 V CA -0.564 61.753 62.300 0.028 0.000 0.964 190 V CB 2.366 34.209 31.823 0.033 0.000 1.029 190 V HN 0.850 nan 8.190 nan 0.000 0.427 191 S N 3.737 119.439 115.700 0.003 0.000 2.569 191 S HA 0.084 4.556 4.470 0.003 0.000 0.274 191 S C 1.250 175.850 174.600 0.000 0.000 1.353 191 S CA 0.572 58.761 58.200 -0.018 0.000 1.023 191 S CB 1.107 64.288 63.200 -0.032 0.000 0.876 191 S HN 0.866 nan 8.310 nan 0.000 0.540 192 S N 1.615 117.305 115.700 -0.016 0.000 2.368 192 S HA -0.110 4.362 4.470 0.003 0.000 0.225 192 S C 2.074 176.692 174.600 0.031 0.000 1.030 192 S CA 1.247 59.466 58.200 0.031 0.000 0.999 192 S CB -0.422 62.799 63.200 0.035 0.000 0.844 192 S HN 0.705 nan 8.310 nan 0.000 0.459 193 R N 0.485 120.989 120.500 0.007 0.000 2.091 193 R HA -0.098 4.244 4.340 0.003 0.000 0.238 193 R C 2.648 178.958 176.300 0.017 0.000 1.136 193 R CA 1.360 57.471 56.100 0.017 0.000 0.959 193 R CB -0.807 29.495 30.300 0.002 0.000 0.856 193 R HN 0.490 nan 8.270 nan 0.000 0.437 194 G N 0.592 109.398 108.800 0.009 0.000 2.404 194 G HA2 -0.248 3.714 3.960 0.003 0.000 0.215 194 G HA3 -0.248 3.714 3.960 0.003 0.000 0.215 194 G C 1.568 176.477 174.900 0.017 0.000 1.174 194 G CA 0.735 45.841 45.100 0.009 0.000 0.780 194 G HN 0.412 nan 8.290 nan 0.000 0.537 195 A N 0.339 123.176 122.820 0.028 0.000 1.908 195 A HA -0.065 4.257 4.320 0.003 0.000 0.218 195 A C 2.525 180.125 177.584 0.026 0.000 1.181 195 A CA 2.573 54.630 52.037 0.032 0.000 0.627 195 A CB -0.986 18.040 19.000 0.044 0.000 0.818 195 A HN 0.315 nan 8.150 nan 0.000 0.445 196 T N -0.532 114.050 114.554 0.046 0.000 2.777 196 T HA -0.094 4.258 4.350 0.003 0.000 0.266 196 T C 1.870 176.573 174.700 0.006 0.000 1.040 196 T CA 1.423 63.577 62.100 0.091 0.000 1.141 196 T CB -0.411 68.551 68.868 0.157 0.000 0.868 196 T HN 0.157 nan 8.240 nan 0.000 0.444 197 V N 1.636 121.532 119.914 -0.031 0.000 2.332 197 V HA -0.132 3.990 4.120 0.003 0.000 0.248 197 V C 2.395 178.439 176.094 -0.083 0.000 1.055 197 V CA 1.407 63.651 62.300 -0.093 0.000 1.038 197 V CB -0.665 31.123 31.823 -0.058 0.000 0.651 197 V HN 0.329 nan 8.190 nan 0.000 0.450 198 L N 0.893 122.103 121.223 -0.020 0.000 1.994 198 L HA -0.085 4.257 4.340 0.003 0.000 0.208 198 L C 2.469 179.379 176.870 0.068 0.000 1.071 198 L CA 2.488 57.341 54.840 0.020 0.000 0.745 198 L CB -1.105 40.983 42.059 0.048 0.000 0.892 198 L HN 0.218 nan 8.230 nan 0.000 0.431 199 A N -0.538 122.328 122.820 0.076 0.000 1.908 199 A HA -0.291 4.031 4.320 0.003 0.000 0.218 199 A C 2.476 180.175 177.584 0.192 0.000 1.181 199 A CA 2.121 54.265 52.037 0.177 0.000 0.627 199 A CB -0.722 18.182 19.000 -0.160 0.000 0.818 199 A HN 0.535 nan 8.150 nan 0.000 0.445 200 K N -0.517 119.790 120.400 -0.155 0.000 2.032 200 K HA -0.215 4.107 4.320 0.003 0.000 0.209 200 K C 2.350 178.761 176.600 -0.315 0.000 1.048 200 K CA 1.692 57.568 56.287 -0.686 0.000 0.927 200 K CB -0.220 31.604 32.500 -1.126 0.000 0.712 200 K HN 0.449 nan 8.250 nan 0.000 0.441 201 R N 0.314 120.716 120.500 -0.163 0.000 2.091 201 R HA -0.136 4.206 4.340 0.003 0.000 0.238 201 R C 2.131 178.422 176.300 -0.015 0.000 1.136 201 R CA 1.659 57.712 56.100 -0.079 0.000 0.959 201 R CB -0.240 30.032 30.300 -0.047 0.000 0.856 201 R HN 0.072 nan 8.270 nan 0.000 0.437 202 V N 0.925 120.872 119.914 0.054 0.000 2.255 202 V HA -0.272 3.850 4.120 0.003 0.000 0.247 202 V C 2.489 178.610 176.094 0.044 0.000 1.051 202 V CA 2.039 64.374 62.300 0.058 0.000 1.018 202 V CB -0.861 31.032 31.823 0.116 0.000 0.641 202 V HN 0.581 nan 8.190 nan 0.000 0.445 203 A N -0.843 122.058 122.820 0.135 0.000 1.883 203 A HA -0.310 4.012 4.320 0.003 0.000 0.217 203 A C 2.171 179.819 177.584 0.107 0.000 1.186 203 A CA 2.135 54.275 52.037 0.171 0.000 0.624 203 A CB -0.561 18.677 19.000 0.396 0.000 0.822 203 A HN 0.644 nan 8.150 nan 0.000 0.444 204 Q N -1.212 118.615 119.800 0.045 0.000 2.124 204 Q HA -0.164 4.178 4.340 0.003 0.000 0.202 204 Q C 2.358 178.370 176.000 0.020 0.000 0.977 204 Q CA 1.419 57.240 55.803 0.029 0.000 0.850 204 Q CB -0.185 28.537 28.738 -0.026 0.000 0.901 204 Q HN 0.696 nan 8.270 nan 0.000 0.429 205 R N 0.511 121.014 120.500 0.006 0.000 2.075 205 R HA -0.159 4.183 4.340 0.003 0.000 0.232 205 R C 2.147 178.447 176.300 0.001 0.000 1.126 205 R CA 0.915 57.014 56.100 -0.002 0.000 0.963 205 R CB -0.149 30.145 30.300 -0.011 0.000 0.858 205 R HN 0.200 nan 8.270 nan 0.000 0.435 206 L N 1.620 122.845 121.223 0.003 0.000 2.056 206 L HA -0.132 4.210 4.340 0.003 0.000 0.207 206 L C 2.202 179.085 176.870 0.022 0.000 1.078 206 L CA 2.018 56.858 54.840 0.000 0.000 0.749 206 L CB -0.631 41.420 42.059 -0.014 0.000 0.901 206 L HN 0.274 nan 8.230 nan 0.000 0.433 207 E N -1.066 119.162 120.200 0.046 0.000 2.085 207 E HA -0.326 4.026 4.350 0.003 0.000 0.194 207 E C 2.184 178.806 176.600 0.037 0.000 0.994 207 E CA 1.517 57.952 56.400 0.058 0.000 0.801 207 E CB -0.195 29.558 29.700 0.088 0.000 0.743 207 E HN 0.685 nan 8.360 nan 0.000 0.453 208 Q N -0.212 119.604 119.800 0.026 0.000 2.084 208 Q HA -0.189 4.153 4.340 0.003 0.000 0.202 208 Q C 2.014 178.019 176.000 0.010 0.000 0.978 208 Q CA 1.582 57.394 55.803 0.015 0.000 0.844 208 Q CB -0.174 28.569 28.738 0.008 0.000 0.898 208 Q HN 0.368 nan 8.270 nan 0.000 0.426 209 A N 0.271 123.094 122.820 0.006 0.000 1.929 209 A HA -0.018 4.303 4.320 0.003 0.000 0.216 209 A C 1.024 178.610 177.584 0.003 0.000 1.176 209 A CA 1.110 53.147 52.037 -0.001 0.000 0.628 209 A CB 0.062 19.057 19.000 -0.009 0.000 0.816 209 A HN 0.457 nan 8.150 nan 0.000 0.444 210 M N -0.200 119.405 119.600 0.009 0.000 2.720 210 M HA 0.239 4.721 4.480 0.003 0.000 0.250 210 M C -2.299 174.014 176.300 0.022 0.000 1.280 210 M CA -1.297 54.010 55.300 0.012 0.000 0.579 210 M CB 1.993 34.600 32.600 0.011 0.000 1.469 210 M HN 0.011 nan 8.290 nan 0.000 0.416 211 P HA -0.074 nan 4.420 nan 0.000 0.226 211 P C 1.117 178.434 177.300 0.028 0.000 1.153 211 P CA 1.197 64.314 63.100 0.029 0.000 0.777 211 P CB 0.273 31.988 31.700 0.025 0.000 0.794 212 A N -0.361 122.472 122.820 0.022 0.000 2.066 212 A HA 0.004 4.326 4.320 0.003 0.000 0.218 212 A C 2.142 179.741 177.584 0.024 0.000 1.157 212 A CA 0.983 53.032 52.037 0.020 0.000 0.670 212 A CB -0.968 18.040 19.000 0.014 0.000 0.804 212 A HN 0.203 nan 8.150 nan 0.000 0.453 213 L N -1.719 119.521 121.223 0.028 0.000 2.717 213 L HA 0.249 4.591 4.340 0.003 0.000 0.239 213 L C -0.448 176.450 176.870 0.046 0.000 1.086 213 L CA 0.019 54.878 54.840 0.031 0.000 0.897 213 L CB 0.709 42.782 42.059 0.023 0.000 1.214 213 L HN 0.031 nan 8.230 nan 0.000 0.508 214 V N -0.485 119.462 119.914 0.055 0.000 2.709 214 V HA 0.456 4.578 4.120 0.003 0.000 0.308 214 V C -0.450 175.709 176.094 0.108 0.000 1.062 214 V CA -0.411 61.939 62.300 0.083 0.000 0.901 214 V CB 2.397 34.262 31.823 0.069 0.000 1.003 214 V HN 0.038 nan 8.190 nan 0.000 0.425 215 T N 1.259 115.914 114.554 0.167 0.000 2.887 215 T HA 0.436 4.788 4.350 0.003 0.000 0.288 215 T C 0.655 175.569 174.700 0.356 0.000 1.021 215 T CA 0.236 62.455 62.100 0.199 0.000 1.000 215 T CB 1.739 70.682 68.868 0.125 0.000 1.034 215 T HN 0.884 nan 8.240 nan 0.000 0.467 216 S N 1.585 117.494 115.700 0.349 0.000 2.539 216 S HA 0.256 4.728 4.470 0.003 0.000 0.221 216 S C 0.689 175.682 174.600 0.655 0.000 0.987 216 S CA -0.026 58.494 58.200 0.532 0.000 0.929 216 S CB -0.240 63.205 63.200 0.409 0.000 0.832 216 S HN 0.923 nan 8.310 nan 0.000 0.492 217 T N -1.313 113.449 114.554 0.347 0.000 2.932 217 T HA 0.623 4.975 4.350 0.003 0.000 0.289 217 T C 0.857 175.328 174.700 -0.382 0.000 1.039 217 T CA -0.901 61.281 62.100 0.137 0.000 1.024 217 T CB 1.429 70.356 68.868 0.100 0.000 1.090 217 T HN 0.023 nan 8.240 nan 0.000 0.496 218 M N 0.493 119.834 119.600 -0.432 0.000 2.349 218 M HA 0.051 4.533 4.480 0.003 0.000 0.266 218 M C 0.801 176.876 176.300 -0.376 0.000 1.076 218 M CA 0.432 55.335 55.300 -0.662 0.000 1.126 218 M CB -0.535 31.846 32.600 -0.364 0.000 1.392 218 M HN 0.695 nan 8.290 nan 0.000 0.440 219 T N 2.616 117.050 114.554 -0.201 0.000 2.308 219 T HA -0.125 4.227 4.350 0.003 0.000 0.204 219 T C 1.002 175.624 174.700 -0.130 0.000 1.089 219 T CA 0.620 62.649 62.100 -0.119 0.000 1.419 219 T CB -0.103 68.728 68.868 -0.063 0.000 1.041 219 T HN 0.357 nan 8.240 nan 0.000 0.458 220 K N 1.840 122.177 120.400 -0.106 0.000 2.362 220 K HA -0.033 4.289 4.320 0.003 0.000 0.200 220 K C 2.289 178.853 176.600 -0.060 0.000 1.046 220 K CA 0.573 56.805 56.287 -0.092 0.000 0.952 220 K CB 0.066 32.525 32.500 -0.069 0.000 0.753 220 K HN 0.405 nan 8.250 nan 0.000 0.466 221 S N 0.414 116.086 115.700 -0.047 0.000 2.593 221 S HA 0.158 4.630 4.470 0.003 0.000 0.217 221 S C 1.166 175.749 174.600 -0.027 0.000 0.966 221 S CA 0.068 58.250 58.200 -0.030 0.000 0.914 221 S CB 0.213 63.400 63.200 -0.021 0.000 0.776 221 S HN 0.180 nan 8.310 nan 0.000 0.523 222 L N 0.371 121.570 121.223 -0.039 0.000 2.728 222 L HA 0.354 4.696 4.340 0.003 0.000 0.238 222 L C 2.099 178.951 176.870 -0.030 0.000 1.143 222 L CA -0.157 54.666 54.840 -0.028 0.000 0.937 222 L CB 0.100 42.144 42.059 -0.025 0.000 1.225 222 L HN 0.027 nan 8.230 nan 0.000 0.507 223 R N 0.894 121.367 120.500 -0.045 0.000 2.100 223 R HA 0.223 4.565 4.340 0.003 0.000 0.220 223 R C 1.007 177.305 176.300 -0.004 0.000 1.091 223 R CA 0.434 56.511 56.100 -0.039 0.000 0.986 223 R CB -0.153 30.105 30.300 -0.070 0.000 0.888 223 R HN 0.204 nan 8.270 nan 0.000 0.444 224 A N 0.312 123.129 122.820 -0.005 0.000 2.511 224 A HA 0.389 4.711 4.320 0.003 0.000 0.242 224 A C 1.116 178.706 177.584 0.011 0.000 1.069 224 A CA 0.861 52.900 52.037 0.004 0.000 0.763 224 A CB -0.186 18.814 19.000 0.000 0.000 1.001 224 A HN 0.549 nan 8.150 nan 0.000 0.498 225 G N 1.435 110.244 108.800 0.015 0.000 2.184 225 G HA2 -0.243 3.719 3.960 0.003 0.000 0.264 225 G HA3 -0.243 3.719 3.960 0.003 0.000 0.264 225 G C 0.193 175.109 174.900 0.025 0.000 0.975 225 G CA 1.029 46.139 45.100 0.017 0.000 0.642 225 G HN 0.893 nan 8.290 nan 0.000 0.536 226 K N -0.353 120.068 120.400 0.035 0.000 2.328 226 K HA 0.643 4.965 4.320 0.003 0.000 0.246 226 K C -0.193 176.451 176.600 0.073 0.000 0.955 226 K CA -1.016 55.302 56.287 0.052 0.000 0.817 226 K CB 2.939 35.474 32.500 0.059 0.000 1.208 226 K HN 0.006 nan 8.250 nan 0.000 0.432 227 V N 2.918 122.880 119.914 0.080 0.000 2.455 227 V HA 0.089 4.211 4.120 0.003 0.000 0.273 227 V C -0.339 175.865 176.094 0.182 0.000 1.045 227 V CA -0.366 61.993 62.300 0.098 0.000 0.976 227 V CB -0.017 31.840 31.823 0.056 0.000 0.993 227 V HN 0.532 nan 8.190 nan 0.000 0.475 228 F N 6.774 126.732 119.950 0.012 0.000 2.438 228 F HA 0.408 4.937 4.527 0.003 0.000 0.360 228 F C 0.176 175.996 175.800 0.034 0.000 1.118 228 F CA -0.986 57.026 58.000 0.021 0.000 1.164 228 F CB 0.887 39.885 39.000 -0.003 0.000 1.131 228 F HN 0.239 nan 8.300 nan 0.000 0.527 229 V N 6.568 126.470 119.914 -0.020 0.000 2.299 229 V HA 0.071 4.193 4.120 0.003 0.000 0.255 229 V C -0.149 175.737 176.094 -0.346 0.000 1.100 229 V CA -0.547 61.681 62.300 -0.120 0.000 0.938 229 V CB 0.261 32.133 31.823 0.081 0.000 1.139 229 V HN 0.577 nan 8.190 nan 0.000 0.490 230 D N 5.161 125.078 120.400 -0.806 0.000 2.339 230 D HA 0.118 4.760 4.640 0.003 0.000 0.241 230 D C 0.892 176.965 176.300 -0.377 0.000 1.183 230 D CA -0.601 52.794 54.000 -1.008 0.000 0.859 230 D CB 0.665 40.787 40.800 -1.130 0.000 1.067 230 D HN 0.630 nan 8.370 nan 0.000 0.484 231 W N 2.970 124.200 121.300 -0.117 0.000 3.211 231 W HA 0.053 4.715 4.660 0.003 0.000 0.292 231 W C 1.016 177.461 176.519 -0.124 0.000 1.268 231 W CA 0.149 57.415 57.345 -0.130 0.000 1.702 231 W CB -1.172 28.288 29.460 -0.001 0.000 1.092 231 W HN 0.419 nan 8.180 nan 0.000 0.643 232 S N 1.017 116.381 115.700 -0.560 0.000 2.453 232 S HA -0.177 4.295 4.470 0.003 0.000 0.231 232 S C 1.524 176.042 174.600 -0.135 0.000 1.005 232 S CA 0.796 58.731 58.200 -0.442 0.000 0.949 232 S CB -0.598 62.203 63.200 -0.666 0.000 0.774 232 S HN 0.369 nan 8.310 nan 0.000 0.510 233 Q N 1.140 120.857 119.800 -0.139 0.000 2.515 233 Q HA 0.154 4.496 4.340 0.003 0.000 0.212 233 Q C 1.138 177.116 176.000 -0.036 0.000 0.970 233 Q CA 0.407 56.166 55.803 -0.073 0.000 0.941 233 Q CB -0.281 28.415 28.738 -0.070 0.000 0.998 233 Q HN 0.614 nan 8.270 nan 0.000 0.518 234 N N 0.215 118.903 118.700 -0.021 0.000 2.494 234 N HA -0.008 4.734 4.740 0.003 0.000 0.182 234 N C 0.003 175.563 175.510 0.084 0.000 1.076 234 N CA 0.205 53.267 53.050 0.019 0.000 0.908 234 N CB 0.290 38.772 38.487 -0.009 0.000 0.967 234 N HN 0.022 nan 8.380 nan 0.000 0.449 235 S N -0.051 115.702 115.700 0.089 0.000 2.552 235 S HA 0.099 4.571 4.470 0.003 0.000 0.289 235 S C 1.636 176.318 174.600 0.137 0.000 1.304 235 S CA -0.328 57.934 58.200 0.102 0.000 1.063 235 S CB 1.224 64.476 63.200 0.086 0.000 0.848 235 S HN 0.388 nan 8.310 nan 0.000 0.499 236 G N 1.688 110.571 108.800 0.139 0.000 2.470 236 G HA2 -0.184 3.778 3.960 0.003 0.000 0.220 236 G HA3 -0.184 3.778 3.960 0.003 0.000 0.220 236 G C 1.339 176.430 174.900 0.317 0.000 1.121 236 G CA 0.863 46.106 45.100 0.238 0.000 0.766 236 G HN 0.781 nan 8.290 nan 0.000 0.553 237 S N -1.001 114.795 115.700 0.160 0.000 2.575 237 S HA 0.299 4.771 4.470 0.003 0.000 0.215 237 S C 0.788 175.433 174.600 0.075 0.000 0.966 237 S CA -0.189 58.087 58.200 0.127 0.000 0.911 237 S CB 0.324 63.571 63.200 0.079 0.000 0.780 237 S HN 0.293 nan 8.310 nan 0.000 0.514 238 K N 0.734 121.175 120.400 0.068 0.000 2.123 238 K HA 0.594 4.916 4.320 0.003 0.000 0.248 238 K C -0.610 175.981 176.600 -0.014 0.000 0.969 238 K CA -0.417 55.876 56.287 0.009 0.000 0.882 238 K CB 1.651 34.152 32.500 0.001 0.000 1.080 238 K HN 0.096 nan 8.250 nan 0.000 0.441 239 T N 0.201 114.736 114.554 -0.032 0.000 2.903 239 T HA 0.441 4.793 4.350 0.003 0.000 0.299 239 T C -1.359 173.375 174.700 0.057 0.000 1.093 239 T CA -0.466 61.618 62.100 -0.026 0.000 1.002 239 T CB 1.571 70.415 68.868 -0.041 0.000 1.127 239 T HN 0.473 nan 8.240 nan 0.000 0.488 240 T N 3.479 118.068 114.554 0.059 0.000 2.886 240 T HA 0.449 4.801 4.350 0.003 0.000 0.292 240 T C -0.250 174.429 174.700 -0.036 0.000 1.012 240 T CA -0.511 61.603 62.100 0.024 0.000 0.982 240 T CB 1.293 70.098 68.868 -0.104 0.000 1.018 240 T HN 0.734 nan 8.240 nan 0.000 0.451 241 I N 3.517 123.993 120.570 -0.158 0.000 2.996 241 I HA 0.191 4.363 4.170 0.003 0.000 0.310 241 I C 0.688 176.701 176.117 -0.175 0.000 1.225 241 I CA 0.396 61.468 61.300 -0.380 0.000 1.442 241 I CB -0.110 37.727 38.000 -0.271 0.000 1.334 241 I HN 0.792 nan 8.210 nan 0.000 0.550 242 A N 8.766 131.516 122.820 -0.118 0.000 2.388 242 A HA 0.542 4.864 4.320 0.003 0.000 0.257 242 A C -2.309 175.264 177.584 -0.020 0.000 1.095 242 A CA -1.307 50.709 52.037 -0.036 0.000 0.791 242 A CB -0.504 18.511 19.000 0.024 0.000 1.029 242 A HN 0.642 nan 8.150 nan 0.000 0.489 243 P HA 0.126 nan 4.420 nan 0.000 0.265 243 P C -0.447 176.892 177.300 0.066 0.000 1.187 243 P CA 0.941 63.938 63.100 -0.173 0.000 0.766 243 P CB -0.094 31.379 31.700 -0.378 0.000 0.820 244 Y N -1.275 119.061 120.300 0.060 0.000 4.897 244 Y HA -0.272 4.279 4.550 0.003 0.000 0.263 244 Y C 1.148 177.207 175.900 0.265 0.000 0.945 244 Y CA 1.234 59.426 58.100 0.154 0.000 1.858 244 Y CB -2.301 36.230 38.460 0.119 0.000 1.296 244 Y HN 0.325 nan 8.280 nan 0.000 0.490 245 S N 0.940 116.833 115.700 0.321 0.000 2.560 245 S HA 0.386 4.858 4.470 0.003 0.000 0.284 245 S C 0.473 175.197 174.600 0.206 0.000 1.327 245 S CA -0.526 57.880 58.200 0.344 0.000 1.055 245 S CB 0.301 63.612 63.200 0.184 0.000 0.868 245 S HN 0.274 nan 8.310 nan 0.000 0.506 246 L N 4.063 125.390 121.223 0.174 0.000 2.476 246 L HA 0.365 4.707 4.340 0.003 0.000 0.264 246 L C 0.753 177.642 176.870 0.033 0.000 1.224 246 L CA -0.417 54.405 54.840 -0.029 0.000 0.821 246 L CB 0.262 42.257 42.059 -0.105 0.000 1.101 246 L HN 0.578 nan 8.230 nan 0.000 0.488 247 R N 0.447 120.936 120.500 -0.018 0.000 2.637 247 R HA 0.348 4.690 4.340 0.003 0.000 0.291 247 R C -0.127 176.087 176.300 -0.143 0.000 0.963 247 R CA -0.871 55.213 56.100 -0.027 0.000 0.901 247 R CB 1.472 31.770 30.300 -0.004 0.000 1.160 247 R HN 0.730 nan 8.270 nan 0.000 0.457 248 G N 2.796 111.332 108.800 -0.440 0.000 3.064 248 G HA2 0.292 4.254 3.960 0.003 0.000 0.286 248 G HA3 0.292 4.254 3.960 0.003 0.000 0.286 248 G C 0.060 174.618 174.900 -0.569 0.000 0.834 248 G CA -0.252 44.135 45.100 -1.188 0.000 1.856 248 G HN 0.254 nan 8.290 nan 0.000 0.559 249 R N -0.033 120.333 120.500 -0.223 0.000 2.922 249 R HA 0.410 4.752 4.340 0.003 0.000 0.256 249 R C 1.842 178.170 176.300 0.047 0.000 1.138 249 R CA -0.197 55.869 56.100 -0.057 0.000 0.995 249 R CB 0.738 31.036 30.300 -0.003 0.000 1.226 249 R HN 0.327 nan 8.270 nan 0.000 0.481 250 T N -2.063 112.522 114.554 0.052 0.000 2.737 250 T HA -0.147 4.205 4.350 0.003 0.000 0.269 250 T C 0.654 175.568 174.700 0.358 0.000 1.040 250 T CA 1.306 63.488 62.100 0.136 0.000 1.142 250 T CB -0.326 68.575 68.868 0.055 0.000 0.861 250 T HN 0.489 nan 8.240 nan 0.000 0.456 251 H N 1.542 120.636 119.070 0.041 0.000 2.573 251 H HA 0.344 4.902 4.556 0.003 0.000 0.351 251 H C -2.470 172.717 175.328 -0.235 0.000 1.163 251 H CA -2.947 53.057 56.048 -0.073 0.000 1.205 251 H CB 1.878 31.588 29.762 -0.087 0.000 1.605 251 H HN 0.090 nan 8.280 nan 0.000 0.525 252 P HA -0.025 nan 4.420 nan 0.000 0.235 252 P C 0.008 177.138 177.300 -0.283 0.000 1.765 252 P CA -0.190 62.430 63.100 -0.800 0.000 1.034 252 P CB -0.828 30.177 31.700 -1.159 0.000 1.984 253 T N -1.375 113.096 114.554 -0.138 0.000 2.754 253 T HA 0.460 4.812 4.350 0.003 0.000 0.286 253 T C 0.303 174.945 174.700 -0.097 0.000 0.997 253 T CA -0.545 61.505 62.100 -0.084 0.000 0.982 253 T CB 0.940 69.786 68.868 -0.036 0.000 1.027 253 T HN -0.012 nan 8.240 nan 0.000 0.529 254 V N 0.054 119.931 119.914 -0.062 0.000 3.007 254 V HA 0.660 4.782 4.120 0.003 0.000 0.311 254 V C 0.226 176.311 176.094 -0.016 0.000 1.120 254 V CA -1.364 60.915 62.300 -0.034 0.000 0.980 254 V CB 1.938 33.761 31.823 0.001 0.000 1.033 254 V HN 1.260 nan 8.190 nan 0.000 0.429 255 A N 2.731 125.550 122.820 -0.001 0.000 2.785 255 A HA 0.645 4.966 4.320 0.003 0.000 0.294 255 A C 0.496 178.005 177.584 -0.126 0.000 1.597 255 A CA 0.388 52.412 52.037 -0.022 0.000 1.283 255 A CB -0.624 18.372 19.000 -0.008 0.000 1.088 255 A HN 1.285 nan 8.150 nan 0.000 0.568 256 A N 4.928 127.676 122.820 -0.121 0.000 2.260 256 A HA 0.705 5.027 4.320 0.003 0.000 0.314 256 A C -2.707 174.745 177.584 -0.219 0.000 1.257 256 A CA -1.839 50.082 52.037 -0.193 0.000 0.871 256 A CB 0.395 19.339 19.000 -0.092 0.000 1.166 256 A HN 0.512 nan 8.150 nan 0.000 0.522 257 P HA 0.232 nan 4.420 nan 0.000 0.268 257 P C -0.459 176.760 177.300 -0.134 0.000 1.205 257 P CA 0.152 63.116 63.100 -0.226 0.000 0.771 257 P CB 0.547 32.092 31.700 -0.258 0.000 0.858 258 R N 0.603 121.024 120.500 -0.132 0.000 2.888 258 R HA 0.561 4.903 4.340 0.003 0.000 0.266 258 R C 0.054 176.263 176.300 -0.151 0.000 1.020 258 R CA -0.693 55.329 56.100 -0.130 0.000 0.963 258 R CB 0.525 30.728 30.300 -0.162 0.000 1.197 258 R HN 0.425 nan 8.270 nan 0.000 0.481 259 T N -2.990 111.504 114.554 -0.100 0.000 2.882 259 T HA 0.192 4.544 4.350 0.003 0.000 0.287 259 T C 0.918 175.539 174.700 -0.131 0.000 1.014 259 T CA -0.573 61.484 62.100 -0.071 0.000 1.049 259 T CB 0.744 69.628 68.868 0.027 0.000 1.001 259 T HN 0.589 nan 8.240 nan 0.000 0.525 260 W N 1.013 122.315 121.300 0.003 0.000 2.363 260 W HA 0.055 4.716 4.660 0.003 0.000 0.296 260 W C 2.792 179.306 176.519 -0.008 0.000 1.212 260 W CA 0.950 58.289 57.345 -0.011 0.000 1.260 260 W CB -0.557 28.885 29.460 -0.029 0.000 1.131 260 W HN 0.925 nan 8.180 nan 0.000 0.530 261 A N 0.101 123.035 122.820 0.189 0.000 1.969 261 A HA -0.210 4.112 4.320 0.003 0.000 0.218 261 A C 1.717 179.339 177.584 0.063 0.000 1.169 261 A CA 1.712 53.816 52.037 0.111 0.000 0.635 261 A CB -0.678 18.370 19.000 0.081 0.000 0.810 261 A HN 0.381 nan 8.150 nan 0.000 0.445 262 E N -0.130 120.089 120.200 0.031 0.000 2.110 262 E HA -0.137 4.215 4.350 0.003 0.000 0.193 262 E C 1.732 178.329 176.600 -0.005 0.000 0.988 262 E CA 0.975 57.374 56.400 -0.001 0.000 0.804 262 E CB -0.246 29.436 29.700 -0.031 0.000 0.745 262 E HN 0.620 nan 8.360 nan 0.000 0.458 263 L N 0.975 122.197 121.223 -0.002 0.000 2.275 263 L HA -0.165 4.177 4.340 0.003 0.000 0.215 263 L C 1.072 177.967 176.870 0.041 0.000 1.119 263 L CA 0.770 55.614 54.840 0.007 0.000 0.790 263 L CB -0.355 41.713 42.059 0.015 0.000 0.919 263 L HN 0.094 nan 8.230 nan 0.000 0.443 264 D N -0.957 119.477 120.400 0.058 0.000 2.363 264 D HA -0.073 4.569 4.640 0.003 0.000 0.226 264 D C 0.646 176.963 176.300 0.028 0.000 1.020 264 D CA 0.519 54.549 54.000 0.049 0.000 0.892 264 D CB -0.220 40.613 40.800 0.054 0.000 0.900 264 D HN 0.100 nan 8.370 nan 0.000 0.531 265 D N 0.741 121.152 120.400 0.018 0.000 2.325 265 D HA 0.035 4.677 4.640 0.003 0.000 0.251 265 D C -1.349 174.954 176.300 0.005 0.000 1.196 265 D CA -1.964 52.041 54.000 0.009 0.000 0.866 265 D CB 1.681 42.482 40.800 0.003 0.000 1.101 265 D HN -0.021 nan 8.370 nan 0.000 0.476 266 P HA -0.083 nan 4.420 nan 0.000 0.222 266 P C 0.565 177.864 177.300 -0.002 0.000 1.147 266 P CA 0.521 63.623 63.100 0.003 0.000 0.790 266 P CB 0.258 31.960 31.700 0.003 0.000 0.780 267 A N -0.611 122.207 122.820 -0.003 0.000 2.370 267 A HA 0.170 4.492 4.320 0.003 0.000 0.238 267 A C 0.763 178.340 177.584 -0.011 0.000 1.289 267 A CA -0.457 51.575 52.037 -0.007 0.000 0.885 267 A CB -1.220 17.776 19.000 -0.007 0.000 0.961 267 A HN 0.168 nan 8.150 nan 0.000 0.499 268 L N 1.644 122.860 121.223 -0.011 0.000 2.578 268 L HA 0.203 4.545 4.340 0.003 0.000 0.279 268 L C 0.588 177.445 176.870 -0.021 0.000 1.227 268 L CA 0.734 55.563 54.840 -0.018 0.000 0.900 268 L CB 0.180 42.227 42.059 -0.019 0.000 1.144 268 L HN 0.618 nan 8.230 nan 0.000 0.496 269 R N 2.962 123.447 120.500 -0.025 0.000 2.831 269 R HA 0.559 4.901 4.340 0.003 0.000 0.266 269 R C -1.216 175.065 176.300 -0.031 0.000 1.051 269 R CA -1.163 54.921 56.100 -0.027 0.000 0.943 269 R CB 0.690 30.976 30.300 -0.024 0.000 1.228 269 R HN 0.431 nan 8.270 nan 0.000 0.467 270 Q N 0.973 120.754 119.800 -0.032 0.000 2.373 270 Q HA 0.274 4.615 4.340 0.003 0.000 0.255 270 Q C -0.274 175.706 176.000 -0.033 0.000 0.980 270 Q CA 0.044 55.828 55.803 -0.032 0.000 0.882 270 Q CB 0.749 29.469 28.738 -0.030 0.000 1.249 270 Q HN 0.457 nan 8.270 nan 0.000 0.438 271 L N 0.398 121.599 121.223 -0.038 0.000 2.334 271 L HA 0.392 4.734 4.340 0.003 0.000 0.275 271 L C 0.624 177.461 176.870 -0.056 0.000 1.036 271 L CA -0.594 54.220 54.840 -0.044 0.000 0.807 271 L CB 1.640 43.675 42.059 -0.039 0.000 1.231 271 L HN 0.491 nan 8.230 nan 0.000 0.438 272 S N -0.266 115.384 115.700 -0.083 0.000 2.632 272 S HA 0.164 4.636 4.470 0.003 0.000 0.271 272 S C 0.875 175.375 174.600 -0.168 0.000 1.260 272 S CA -0.464 57.660 58.200 -0.127 0.000 1.010 272 S CB 0.648 63.740 63.200 -0.181 0.000 0.965 272 S HN 0.525 nan 8.310 nan 0.000 0.534 273 Y N 2.142 122.251 120.300 -0.318 0.000 2.139 273 Y HA -0.215 4.337 4.550 0.003 0.000 0.282 273 Y C 1.941 177.773 175.900 -0.113 0.000 1.179 273 Y CA 2.089 59.940 58.100 -0.415 0.000 1.161 273 Y CB -0.832 37.063 38.460 -0.943 0.000 0.970 273 Y HN 0.737 nan 8.280 nan 0.000 0.511 274 D N 0.562 120.358 120.400 -1.006 0.000 2.144 274 D HA -0.219 4.423 4.640 0.003 0.000 0.199 274 D C 1.441 177.594 176.300 -0.246 0.000 0.984 274 D CA 1.687 55.307 54.000 -0.632 0.000 0.834 274 D CB -0.556 39.814 40.800 -0.716 0.000 0.955 274 D HN 0.706 nan 8.370 nan 0.000 0.465 275 E N 0.535 120.612 120.200 -0.205 0.000 2.106 275 E HA -0.085 4.267 4.350 0.003 0.000 0.192 275 E C 2.521 179.109 176.600 -0.019 0.000 0.984 275 E CA 0.603 56.946 56.400 -0.095 0.000 0.806 275 E CB 0.086 29.734 29.700 -0.087 0.000 0.750 275 E HN 0.143 nan 8.360 nan 0.000 0.458 276 V N 1.688 121.621 119.914 0.031 0.000 2.343 276 V HA -0.258 3.864 4.120 0.003 0.000 0.247 276 V C 2.325 178.507 176.094 0.147 0.000 1.051 276 V CA 1.447 63.831 62.300 0.140 0.000 1.036 276 V CB -0.439 31.548 31.823 0.273 0.000 0.654 276 V HN 0.266 nan 8.190 nan 0.000 0.451 277 L N -0.378 120.928 121.223 0.138 0.000 2.012 277 L HA -0.206 4.136 4.340 0.003 0.000 0.210 277 L C 2.651 179.537 176.870 0.027 0.000 1.073 277 L CA 2.114 56.999 54.840 0.076 0.000 0.748 277 L CB -1.005 41.105 42.059 0.085 0.000 0.891 277 L HN 0.352 nan 8.230 nan 0.000 0.431 278 T N -0.796 113.763 114.554 0.008 0.000 2.746 278 T HA -0.196 4.156 4.350 0.003 0.000 0.267 278 T C 2.020 176.725 174.700 0.009 0.000 1.039 278 T CA 1.287 63.384 62.100 -0.004 0.000 1.142 278 T CB -0.160 68.694 68.868 -0.023 0.000 0.866 278 T HN 0.281 nan 8.240 nan 0.000 0.444 279 R N 0.317 120.831 120.500 0.024 0.000 2.081 279 R HA 0.059 4.401 4.340 0.003 0.000 0.235 279 R C 2.440 178.768 176.300 0.047 0.000 1.131 279 R CA 1.182 57.304 56.100 0.036 0.000 0.960 279 R CB -0.487 29.842 30.300 0.048 0.000 0.856 279 R HN 0.390 nan 8.270 nan 0.000 0.436 280 I N 0.600 121.204 120.570 0.057 0.000 2.208 280 I HA -0.285 3.887 4.170 0.003 0.000 0.245 280 I C 2.568 178.690 176.117 0.008 0.000 1.097 280 I CA 1.345 62.667 61.300 0.036 0.000 1.363 280 I CB -0.420 37.577 38.000 -0.005 0.000 1.051 280 I HN 0.213 nan 8.210 nan 0.000 0.413 281 A N 0.472 123.293 122.820 0.001 0.000 1.972 281 A HA -0.238 4.084 4.320 0.003 0.000 0.219 281 A C 2.458 180.043 177.584 0.002 0.000 1.169 281 A CA 1.816 53.850 52.037 -0.005 0.000 0.635 281 A CB -0.563 18.433 19.000 -0.007 0.000 0.810 281 A HN 0.387 nan 8.150 nan 0.000 0.446 282 R N -1.145 119.360 120.500 0.009 0.000 2.075 282 R HA -0.039 4.303 4.340 0.003 0.000 0.220 282 R C 0.490 176.801 176.300 0.018 0.000 1.118 282 R CA 1.456 57.563 56.100 0.011 0.000 0.986 282 R CB 0.096 30.403 30.300 0.011 0.000 0.884 282 R HN 0.402 nan 8.270 nan 0.000 0.439 283 D N -0.940 119.476 120.400 0.027 0.000 2.474 283 D HA 0.189 4.831 4.640 0.003 0.000 0.213 283 D C 0.770 177.096 176.300 0.042 0.000 1.120 283 D CA 0.782 54.804 54.000 0.036 0.000 0.836 283 D CB 1.151 41.977 40.800 0.043 0.000 1.019 283 D HN 0.417 nan 8.370 nan 0.000 0.507 284 G N 1.927 110.747 108.800 0.035 0.000 2.575 284 G HA2 -0.277 3.685 3.960 0.003 0.000 0.267 284 G HA3 -0.277 3.685 3.960 0.003 0.000 0.267 284 G C -0.375 174.566 174.900 0.068 0.000 1.264 284 G CA -0.052 45.068 45.100 0.033 0.000 0.935 284 G HN 0.275 nan 8.290 nan 0.000 0.568 285 D N 0.622 121.068 120.400 0.076 0.000 2.347 285 D HA 0.467 5.109 4.640 0.003 0.000 0.235 285 D C 1.816 178.191 176.300 0.125 0.000 1.149 285 D CA -0.369 53.717 54.000 0.144 0.000 0.850 285 D CB 0.480 41.364 40.800 0.140 0.000 1.061 285 D HN 0.410 nan 8.370 nan 0.000 0.487 286 L N 3.197 124.495 121.223 0.124 0.000 2.362 286 L HA -0.047 4.295 4.340 0.003 0.000 0.219 286 L C 1.691 178.606 176.870 0.075 0.000 1.134 286 L CA 0.568 55.472 54.840 0.107 0.000 0.807 286 L CB -0.125 41.983 42.059 0.083 0.000 0.927 286 L HN 0.496 nan 8.230 nan 0.000 0.447 287 L N -0.594 120.594 121.223 -0.059 0.000 2.629 287 L HA 0.019 4.361 4.340 0.003 0.000 0.230 287 L C 1.950 178.720 176.870 -0.167 0.000 1.151 287 L CA -0.158 54.461 54.840 -0.369 0.000 0.924 287 L CB -0.112 41.544 42.059 -0.672 0.000 1.137 287 L HN 0.182 nan 8.230 nan 0.000 0.457 288 E N 1.418 121.625 120.200 0.012 0.000 2.136 288 E HA -0.271 4.081 4.350 0.003 0.000 0.202 288 E C 2.026 178.636 176.600 0.016 0.000 1.019 288 E CA 1.807 58.240 56.400 0.056 0.000 0.819 288 E CB 0.130 29.868 29.700 0.064 0.000 0.739 288 E HN 0.356 nan 8.360 nan 0.000 0.458 289 R N -0.563 119.923 120.500 -0.023 0.000 2.299 289 R HA 0.030 4.372 4.340 0.003 0.000 0.197 289 R C 2.072 178.339 176.300 -0.055 0.000 0.971 289 R CA 0.297 56.423 56.100 0.043 0.000 1.030 289 R CB -0.060 30.399 30.300 0.265 0.000 0.932 289 R HN 0.203 nan 8.270 nan 0.000 0.477 290 L N 0.324 121.346 121.223 -0.335 0.000 2.056 290 L HA -0.013 4.329 4.340 0.003 0.000 0.207 290 L C 0.214 177.063 176.870 -0.034 0.000 1.078 290 L CA 1.817 56.475 54.840 -0.303 0.000 0.749 290 L CB 0.079 41.811 42.059 -0.546 0.000 0.901 290 L HN 0.019 nan 8.230 nan 0.000 0.433 291 D N 0.000 120.409 120.400 0.016 0.000 6.856 291 D HA 0.000 4.642 4.640 0.003 0.000 0.175 291 D CA 0.000 54.007 54.000 0.012 0.000 0.868 291 D CB 0.000 40.800 40.800 0.001 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683