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 1nhs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVIVLGSSH GGYEAVEELL NLHPDAEIQW YEKGDFISFL CXGMQLYLEG DATA SEQUENCE KVKDVNSVRY MTGEKMESRG VNVFSNTEIT AIQPKEHQVT VKDLVSGEER DATA SEQUENCE VENYDKLIIS PGAVPFELDI PGKDLDNIYL MRGRQWAIKL KQKTVDPEVN DATA SEQUENCE NVVVIGSGYI GIEAAEAFAK AGKKVTVIDI LDRPLGVYLD KEFTDVLTEE DATA SEQUENCE MEANNITIAT GETVERYEGD GRVQKVVTDK NAYDADLVVV AVGVRPNTAW DATA SEQUENCE LKGTLELHPN GLIKTDEYMR TSEPDVFAVG DATLIKYNPA DTEVNIALAT DATA SEQUENCE NARKQGRFAV KNLEEPVKPF PGVQGSSGLA VFDYKFASTG INEVMAQKLG DATA SEQUENCE KETKAVTVVE DYLMDFNPDK QKAWFKLVYD PETTQILGAQ LMSKADLTAN DATA SEQUENCE INAISLAIQA KMTIEDLAYA DFFFQPAFDK PWNIINTAAL EAVKQER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.034 0.000 1.302 2 K N 4.081 124.522 120.400 0.068 0.000 2.307 2 K HA 0.753 5.073 4.320 0.000 0.000 0.263 2 K C -2.008 174.670 176.600 0.129 0.000 0.973 2 K CA -0.586 55.763 56.287 0.102 0.000 0.846 2 K CB 1.718 34.294 32.500 0.127 0.000 1.100 2 K HN 0.560 nan 8.250 nan 0.000 0.438 3 V N 6.047 126.025 119.914 0.106 0.000 2.540 3 V HA 0.456 4.576 4.120 0.000 0.000 0.302 3 V C -0.171 176.004 176.094 0.136 0.000 1.035 3 V CA -0.862 61.494 62.300 0.093 0.000 0.873 3 V CB 1.626 33.454 31.823 0.008 0.000 0.992 3 V HN 0.731 nan 8.190 nan 0.000 0.428 4 I N 4.280 124.929 120.570 0.133 0.000 2.377 4 I HA 0.511 4.681 4.170 0.000 0.000 0.293 4 I C -0.680 175.539 176.117 0.170 0.000 0.987 4 I CA -0.789 60.637 61.300 0.210 0.000 1.185 4 I CB 2.087 40.203 38.000 0.194 0.000 1.341 4 I HN 0.283 nan 8.210 nan 0.000 0.455 5 V N 7.130 127.220 119.914 0.294 0.000 2.448 5 V HA 0.357 4.477 4.120 0.000 0.000 0.295 5 V C -0.221 176.137 176.094 0.440 0.000 1.025 5 V CA -0.644 61.837 62.300 0.302 0.000 0.859 5 V CB 1.968 33.949 31.823 0.262 0.000 0.988 5 V HN 0.493 nan 8.190 nan 0.000 0.431 6 L N 5.187 126.601 121.223 0.319 0.000 2.275 6 L HA 0.869 5.209 4.340 0.000 0.000 0.288 6 L C 0.372 177.415 176.870 0.289 0.000 1.046 6 L CA 0.455 55.469 54.840 0.290 0.000 0.805 6 L CB 0.920 43.105 42.059 0.210 0.000 1.193 6 L HN 0.958 nan 8.230 nan 0.000 0.426 7 G N 2.441 111.378 108.800 0.229 0.000 3.225 7 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 7 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 7 G C 0.005 175.042 174.900 0.228 0.000 1.105 7 G CA -0.147 45.061 45.100 0.180 0.000 0.831 7 G HN 0.981 nan 8.290 nan 0.000 0.578 8 S N 0.223 115.921 115.700 -0.003 0.000 2.582 8 S HA 0.620 5.090 4.470 0.000 0.000 0.234 8 S C 1.140 175.896 174.600 0.260 0.000 0.961 8 S CA 0.921 59.102 58.200 -0.031 0.000 0.953 8 S CB 0.701 63.463 63.200 -0.730 0.000 0.800 8 S HN 1.520 nan 8.310 nan 0.000 0.471 9 S N 0.264 116.133 115.700 0.282 0.000 2.623 9 S HA 0.318 4.788 4.470 0.000 0.000 0.278 9 S C 1.353 176.209 174.600 0.426 0.000 1.148 9 S CA -0.422 57.947 58.200 0.282 0.000 1.028 9 S CB 0.162 63.493 63.200 0.218 0.000 1.145 9 S HN 0.487 nan 8.310 nan 0.000 0.523 10 H N 0.239 119.558 119.070 0.414 0.000 2.357 10 H HA -0.121 4.435 4.556 0.000 0.000 0.296 10 H C 2.042 177.539 175.328 0.281 0.000 1.108 10 H CA 1.869 58.101 56.048 0.306 0.000 1.273 10 H CB -0.915 28.938 29.762 0.152 0.000 1.367 10 H HN 0.694 nan 8.280 nan 0.000 0.498 11 G N -0.355 108.659 108.800 0.357 0.000 2.396 11 G HA2 -0.135 3.825 3.960 0.000 0.000 0.214 11 G HA3 -0.135 3.825 3.960 0.000 0.000 0.214 11 G C 2.052 177.104 174.900 0.253 0.000 1.166 11 G CA 0.685 45.936 45.100 0.252 0.000 0.793 11 G HN 0.502 nan 8.290 nan 0.000 0.533 12 G N -0.167 108.837 108.800 0.339 0.000 2.394 12 G HA2 -0.204 3.756 3.960 0.000 0.000 0.215 12 G HA3 -0.204 3.756 3.960 0.000 0.000 0.215 12 G C 1.629 176.742 174.900 0.355 0.000 1.165 12 G CA 1.074 46.409 45.100 0.391 0.000 0.784 12 G HN 0.393 nan 8.290 nan 0.000 0.535 13 Y N 1.645 122.180 120.300 0.392 0.000 2.128 13 Y HA -0.114 4.436 4.550 0.000 0.000 0.284 13 Y C 2.645 178.560 175.900 0.025 0.000 1.154 13 Y CA 2.040 60.283 58.100 0.239 0.000 1.149 13 Y CB -0.034 38.730 38.460 0.507 0.000 0.976 13 Y HN 0.170 nan 8.280 nan 0.000 0.505 14 E N 0.269 120.344 120.200 -0.207 0.000 2.208 14 E HA -0.110 4.240 4.350 0.000 0.000 0.193 14 E C 2.389 178.857 176.600 -0.221 0.000 0.988 14 E CA 0.925 57.143 56.400 -0.303 0.000 0.828 14 E CB -0.531 29.140 29.700 -0.048 0.000 0.763 14 E HN 0.590 nan 8.360 nan 0.000 0.478 15 A N 0.968 123.715 122.820 -0.120 0.000 1.902 15 A HA -0.133 4.188 4.320 0.000 0.000 0.217 15 A C 2.588 180.048 177.584 -0.206 0.000 1.181 15 A CA 1.307 53.276 52.037 -0.114 0.000 0.623 15 A CB -0.611 18.365 19.000 -0.040 0.000 0.818 15 A HN 0.131 nan 8.150 nan 0.000 0.443 16 V N 0.267 119.979 119.914 -0.337 0.000 2.343 16 V HA -0.217 3.903 4.120 0.000 0.000 0.247 16 V C 2.581 178.453 176.094 -0.370 0.000 1.051 16 V CA 2.091 64.133 62.300 -0.430 0.000 1.036 16 V CB -0.709 30.634 31.823 -0.800 0.000 0.654 16 V HN 0.519 nan 8.190 nan 0.000 0.451 17 E N 0.013 119.937 120.200 -0.459 0.000 2.058 17 E HA -0.276 4.074 4.350 0.000 0.000 0.194 17 E C 2.229 178.698 176.600 -0.217 0.000 0.997 17 E CA 1.693 57.880 56.400 -0.355 0.000 0.801 17 E CB -0.188 29.247 29.700 -0.441 0.000 0.746 17 E HN 0.656 nan 8.360 nan 0.000 0.450 18 E N 0.620 120.705 120.200 -0.192 0.000 2.208 18 E HA -0.055 4.295 4.350 0.000 0.000 0.193 18 E C 2.175 178.716 176.600 -0.098 0.000 0.988 18 E CA 0.347 56.667 56.400 -0.133 0.000 0.828 18 E CB -0.169 29.459 29.700 -0.120 0.000 0.763 18 E HN 0.161 nan 8.360 nan 0.000 0.478 19 L N -0.305 120.862 121.223 -0.094 0.000 2.046 19 L HA -0.162 4.178 4.340 0.000 0.000 0.208 19 L C 2.067 178.920 176.870 -0.028 0.000 1.077 19 L CA 0.475 55.300 54.840 -0.024 0.000 0.747 19 L CB -0.358 41.666 42.059 -0.059 0.000 0.896 19 L HN 0.248 nan 8.230 nan 0.000 0.432 20 L N 0.469 121.642 121.223 -0.084 0.000 2.093 20 L HA -0.197 4.143 4.340 0.000 0.000 0.208 20 L C 2.268 179.099 176.870 -0.067 0.000 1.085 20 L CA 1.862 56.658 54.840 -0.073 0.000 0.755 20 L CB -0.973 41.026 42.059 -0.101 0.000 0.904 20 L HN 0.539 nan 8.230 nan 0.000 0.435 21 N N -1.953 116.697 118.700 -0.083 0.000 2.392 21 N HA -0.053 4.687 4.740 0.000 0.000 0.177 21 N C 1.590 177.032 175.510 -0.113 0.000 1.066 21 N CA 0.326 53.325 53.050 -0.085 0.000 0.895 21 N CB 0.127 38.565 38.487 -0.082 0.000 0.988 21 N HN 0.339 nan 8.380 nan 0.000 0.457 22 L N -0.392 120.747 121.223 -0.139 0.000 2.463 22 L HA 0.165 4.505 4.340 0.000 0.000 0.219 22 L C 0.048 176.640 176.870 -0.462 0.000 1.088 22 L CA 0.495 55.170 54.840 -0.275 0.000 0.849 22 L CB 0.095 41.977 42.059 -0.295 0.000 1.012 22 L HN 0.199 nan 8.230 nan 0.000 0.468 23 H N -1.579 117.454 119.070 -0.061 0.000 2.514 23 H HA 0.169 4.725 4.556 0.000 0.000 0.226 23 H C -1.957 173.346 175.328 -0.041 0.000 1.421 23 H CA -1.091 54.929 56.048 -0.046 0.000 1.394 23 H CB 0.637 30.372 29.762 -0.045 0.000 1.701 23 H HN -0.091 nan 8.280 nan 0.000 0.515 24 P HA -0.192 nan 4.420 nan 0.000 0.218 24 P C 1.356 178.668 177.300 0.019 0.000 1.148 24 P CA 1.291 64.394 63.100 0.005 0.000 0.822 24 P CB 0.359 32.049 31.700 -0.017 0.000 0.784 25 D N -0.410 120.011 120.400 0.035 0.000 2.264 25 D HA -0.065 4.575 4.640 0.000 0.000 0.208 25 D C 0.789 177.113 176.300 0.040 0.000 0.966 25 D CA 0.268 54.290 54.000 0.037 0.000 0.864 25 D CB -0.409 40.418 40.800 0.045 0.000 0.933 25 D HN 0.076 nan 8.370 nan 0.000 0.499 26 A N 0.892 123.742 122.820 0.050 0.000 2.386 26 A HA 0.132 4.452 4.320 0.000 0.000 0.248 26 A C 0.192 177.796 177.584 0.033 0.000 1.082 26 A CA -0.368 51.690 52.037 0.035 0.000 0.789 26 A CB 0.427 19.438 19.000 0.017 0.000 1.025 26 A HN 0.227 nan 8.150 nan 0.000 0.490 27 E N 1.225 121.451 120.200 0.042 0.000 2.152 27 E HA 0.453 4.803 4.350 0.000 0.000 0.285 27 E C -1.238 175.406 176.600 0.073 0.000 1.043 27 E CA -0.131 56.304 56.400 0.059 0.000 0.839 27 E CB 0.288 30.032 29.700 0.073 0.000 1.069 27 E HN 0.501 nan 8.360 nan 0.000 0.399 28 I N 4.381 124.992 120.570 0.069 0.000 2.406 28 I HA 0.205 4.376 4.170 0.000 0.000 0.290 28 I C -0.231 175.965 176.117 0.132 0.000 0.999 28 I CA -0.630 60.716 61.300 0.076 0.000 1.124 28 I CB 1.780 39.785 38.000 0.010 0.000 1.289 28 I HN 0.417 nan 8.210 nan 0.000 0.441 29 Q N 5.096 125.024 119.800 0.212 0.000 2.333 29 Q HA 0.335 4.675 4.340 0.000 0.000 0.267 29 Q C -1.609 174.599 176.000 0.348 0.000 1.012 29 Q CA -0.733 55.252 55.803 0.302 0.000 0.824 29 Q CB 2.884 31.862 28.738 0.400 0.000 1.290 29 Q HN 0.511 nan 8.270 nan 0.000 0.449 30 W N 3.742 125.072 121.300 0.049 0.000 2.411 30 W HA 0.407 5.067 4.660 0.000 0.000 0.317 30 W C -1.788 174.744 176.519 0.022 0.000 1.030 30 W CA -1.133 56.258 57.345 0.077 0.000 1.239 30 W CB 0.587 30.071 29.460 0.041 0.000 1.304 30 W HN 0.539 nan 8.180 nan 0.000 0.437 31 Y N 3.808 124.255 120.300 0.245 0.000 2.387 31 Y HA 0.425 4.975 4.550 0.000 0.000 0.336 31 Y C -0.004 175.827 175.900 -0.115 0.000 1.067 31 Y CA -0.664 57.490 58.100 0.089 0.000 1.114 31 Y CB 2.010 40.518 38.460 0.080 0.000 1.208 31 Y HN 0.301 nan 8.280 nan 0.000 0.458 32 E N 2.402 122.601 120.200 -0.001 0.000 2.274 32 E HA 0.226 4.576 4.350 0.000 0.000 0.269 32 E C -0.189 176.391 176.600 -0.033 0.000 0.891 32 E CA -0.830 55.511 56.400 -0.098 0.000 0.784 32 E CB 1.021 30.555 29.700 -0.275 0.000 1.225 32 E HN 0.627 nan 8.360 nan 0.000 0.412 33 K N 2.304 122.683 120.400 -0.035 0.000 2.288 33 K HA 0.137 4.457 4.320 0.000 0.000 0.201 33 K C 0.847 177.417 176.600 -0.051 0.000 1.048 33 K CA 0.658 56.919 56.287 -0.044 0.000 0.956 33 K CB 0.151 32.602 32.500 -0.082 0.000 0.746 33 K HN 0.352 nan 8.250 nan 0.000 0.461 34 G N 1.093 109.860 108.800 -0.055 0.000 2.580 34 G HA2 -0.041 3.919 3.960 0.000 0.000 0.278 34 G HA3 -0.041 3.919 3.960 0.000 0.000 0.278 34 G C -0.370 174.500 174.900 -0.051 0.000 1.212 34 G CA -0.185 44.884 45.100 -0.052 0.000 0.939 34 G HN 0.145 nan 8.290 nan 0.000 0.513 35 D N -1.412 118.966 120.400 -0.036 0.000 2.194 35 D HA -0.002 4.638 4.640 0.000 0.000 0.204 35 D C 0.063 176.372 176.300 0.014 0.000 0.964 35 D CA 0.274 54.261 54.000 -0.022 0.000 0.846 35 D CB 0.034 40.818 40.800 -0.027 0.000 0.962 35 D HN 0.073 nan 8.370 nan 0.000 0.490 36 F N 0.784 120.643 119.950 -0.152 0.000 2.458 36 F HA 0.383 4.910 4.527 0.000 0.000 0.336 36 F C -0.376 175.321 175.800 -0.172 0.000 1.114 36 F CA -1.231 56.678 58.000 -0.152 0.000 0.987 36 F CB 1.027 39.930 39.000 -0.162 0.000 1.130 36 F HN -0.278 nan 8.300 nan 0.000 0.458 37 I N 4.908 125.238 120.570 -0.399 0.000 2.371 37 I HA 0.105 4.275 4.170 0.000 0.000 0.290 37 I C 0.546 176.478 176.117 -0.308 0.000 1.028 37 I CA -0.054 61.017 61.300 -0.382 0.000 1.345 37 I CB 0.603 38.336 38.000 -0.445 0.000 1.407 37 I HN 0.761 nan 8.210 nan 0.000 0.501 38 S N 4.831 120.382 115.700 -0.247 0.000 3.706 38 S HA -0.250 4.221 4.470 0.000 0.000 0.363 38 S C 0.030 174.395 174.600 -0.391 0.000 0.999 38 S CA 0.294 58.203 58.200 -0.486 0.000 1.143 38 S CB -1.791 60.890 63.200 -0.865 0.000 0.902 38 S HN 0.559 nan 8.310 nan 0.000 0.476 39 F N 1.383 121.310 119.950 -0.038 0.000 2.471 39 F HA 0.469 4.996 4.527 0.000 0.000 0.353 39 F C 0.284 176.053 175.800 -0.051 0.000 1.113 39 F CA -0.878 57.136 58.000 0.022 0.000 1.262 39 F CB 0.473 39.406 39.000 -0.111 0.000 1.146 39 F HN 0.244 nan 8.300 nan 0.000 0.578 40 L N 7.903 128.676 121.223 -0.749 0.000 2.288 40 L HA 0.318 4.658 4.340 0.000 0.000 0.283 40 L C -0.344 176.188 176.870 -0.564 0.000 1.072 40 L CA -0.124 54.492 54.840 -0.375 0.000 0.862 40 L CB -0.506 41.473 42.059 -0.133 0.000 1.245 40 L HN 0.797 nan 8.230 nan 0.000 0.432 44 M N 0.277 119.913 119.600 0.059 0.000 2.159 44 M HA -0.030 4.450 4.480 0.000 0.000 0.263 44 M C 2.378 178.776 176.300 0.163 0.000 1.063 44 M CA 2.120 57.535 55.300 0.192 0.000 1.110 44 M CB 0.042 32.776 32.600 0.224 0.000 1.374 44 M HN 0.369 nan 8.290 nan 0.000 0.411 45 Q N 0.199 120.041 119.800 0.071 0.000 2.084 45 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 45 Q C 1.939 177.928 176.000 -0.018 0.000 0.978 45 Q CA 1.521 57.323 55.803 -0.001 0.000 0.844 45 Q CB -0.145 28.564 28.738 -0.048 0.000 0.898 45 Q HN 0.588 nan 8.270 nan 0.000 0.426 46 L N -0.276 120.955 121.223 0.012 0.000 2.083 46 L HA -0.206 4.134 4.340 0.000 0.000 0.209 46 L C 2.421 179.324 176.870 0.055 0.000 1.083 46 L CA 1.306 56.154 54.840 0.012 0.000 0.752 46 L CB -0.581 41.492 42.059 0.023 0.000 0.899 46 L HN 0.373 nan 8.230 nan 0.000 0.433 47 Y N 0.736 121.025 120.300 -0.019 0.000 2.133 47 Y HA -0.202 4.348 4.550 0.000 0.000 0.287 47 Y C 2.301 178.186 175.900 -0.026 0.000 1.134 47 Y CA 1.364 59.462 58.100 -0.004 0.000 1.133 47 Y CB -0.362 38.121 38.460 0.039 0.000 0.987 47 Y HN -0.032 nan 8.280 nan 0.000 0.502 48 L N 0.156 121.226 121.223 -0.255 0.000 2.127 48 L HA -0.217 4.123 4.340 0.000 0.000 0.211 48 L C 2.047 178.721 176.870 -0.327 0.000 1.089 48 L CA 1.815 56.421 54.840 -0.390 0.000 0.757 48 L CB -0.540 41.367 42.059 -0.253 0.000 0.899 48 L HN 0.297 nan 8.230 nan 0.000 0.434 49 E N -0.473 119.598 120.200 -0.214 0.000 2.502 49 E HA 0.006 4.356 4.350 0.000 0.000 0.194 49 E C 1.388 177.904 176.600 -0.139 0.000 1.062 49 E CA 0.460 56.756 56.400 -0.172 0.000 0.867 49 E CB 0.192 29.810 29.700 -0.136 0.000 0.888 49 E HN 0.570 nan 8.360 nan 0.000 0.510 50 G N 1.633 110.343 108.800 -0.149 0.000 2.176 50 G HA2 -0.301 3.659 3.960 0.000 0.000 0.253 50 G HA3 -0.301 3.659 3.960 0.000 0.000 0.253 50 G C 1.086 175.962 174.900 -0.039 0.000 0.979 50 G CA 0.471 45.511 45.100 -0.100 0.000 0.641 50 G HN 0.106 nan 8.290 nan 0.000 0.530 51 K N -0.196 120.188 120.400 -0.028 0.000 2.057 51 K HA 0.125 4.445 4.320 0.000 0.000 0.206 51 K C 1.028 177.644 176.600 0.026 0.000 1.050 51 K CA 1.421 57.705 56.287 -0.004 0.000 0.935 51 K CB -0.151 32.343 32.500 -0.010 0.000 0.715 51 K HN 0.385 nan 8.250 nan 0.000 0.439 52 V N 1.658 121.609 119.914 0.063 0.000 2.417 52 V HA 0.135 4.255 4.120 0.000 0.000 0.291 52 V C 0.549 176.742 176.094 0.164 0.000 1.024 52 V CA -0.393 61.971 62.300 0.106 0.000 0.861 52 V CB 1.772 33.672 31.823 0.127 0.000 0.985 52 V HN 0.003 nan 8.190 nan 0.000 0.436 53 K N 1.526 122.006 120.400 0.132 0.000 2.242 53 K HA 0.110 4.430 4.320 0.000 0.000 0.200 53 K C 0.483 177.208 176.600 0.208 0.000 1.050 53 K CA 0.454 56.827 56.287 0.144 0.000 0.981 53 K CB 0.071 32.618 32.500 0.079 0.000 0.795 53 K HN 0.700 nan 8.250 nan 0.000 0.477 54 D N -0.045 120.442 120.400 0.145 0.000 2.373 54 D HA 0.022 4.662 4.640 0.000 0.000 0.227 54 D C 0.709 177.003 176.300 -0.010 0.000 1.091 54 D CA -0.226 53.825 54.000 0.086 0.000 0.840 54 D CB 1.527 42.360 40.800 0.056 0.000 1.060 54 D HN -0.175 nan 8.370 nan 0.000 0.502 55 V N 4.775 124.571 119.914 -0.195 0.000 2.594 55 V HA -0.173 3.947 4.120 0.000 0.000 0.253 55 V C 1.317 177.313 176.094 -0.164 0.000 1.069 55 V CA 1.577 63.571 62.300 -0.510 0.000 1.082 55 V CB -0.385 30.936 31.823 -0.836 0.000 0.680 55 V HN 0.551 nan 8.190 nan 0.000 0.469 56 N N 0.575 119.247 118.700 -0.046 0.000 2.512 56 N HA -0.053 4.687 4.740 0.000 0.000 0.183 56 N C 1.756 177.400 175.510 0.223 0.000 1.073 56 N CA 1.322 54.462 53.050 0.151 0.000 0.911 56 N CB -0.001 38.595 38.487 0.182 0.000 0.964 56 N HN 0.735 nan 8.380 nan 0.000 0.447 57 S N -0.853 114.907 115.700 0.100 0.000 2.575 57 S HA 0.099 4.569 4.470 0.000 0.000 0.215 57 S C 0.798 175.432 174.600 0.057 0.000 0.966 57 S CA -0.326 57.923 58.200 0.081 0.000 0.911 57 S CB -0.025 63.205 63.200 0.050 0.000 0.780 57 S HN -0.102 nan 8.310 nan 0.000 0.514 58 V N 4.119 124.052 119.914 0.032 0.000 2.071 58 V HA 0.445 4.565 4.120 0.000 0.000 0.254 58 V C 0.329 176.329 176.094 -0.158 0.000 1.456 58 V CA -0.358 61.878 62.300 -0.106 0.000 1.383 58 V CB -1.517 30.168 31.823 -0.230 0.000 1.433 58 V HN 0.684 nan 8.190 nan 0.000 0.499 59 R N 1.784 122.263 120.500 -0.035 0.000 2.747 59 R HA 0.535 4.875 4.340 0.000 0.000 0.272 59 R C -0.527 175.734 176.300 -0.066 0.000 1.032 59 R CA -0.841 55.209 56.100 -0.083 0.000 0.896 59 R CB 1.005 31.347 30.300 0.070 0.000 1.253 59 R HN 0.144 nan 8.270 nan 0.000 0.461 60 Y N -1.266 118.960 120.300 -0.123 0.000 2.610 60 Y HA 0.585 5.135 4.550 0.000 0.000 0.254 60 Y C -0.355 175.410 175.900 -0.226 0.000 1.110 60 Y CA -0.850 57.145 58.100 -0.174 0.000 1.238 60 Y CB 0.885 39.205 38.460 -0.233 0.000 1.322 60 Y HN 0.477 nan 8.280 nan 0.000 0.547 61 M N 1.582 120.990 119.600 -0.320 0.000 2.603 61 M HA 0.606 5.086 4.480 0.000 0.000 0.275 61 M C -1.433 174.764 176.300 -0.171 0.000 1.226 61 M CA -0.736 54.471 55.300 -0.155 0.000 0.870 61 M CB 1.877 34.425 32.600 -0.087 0.000 1.716 61 M HN 0.247 nan 8.290 nan 0.000 0.482 62 T N -0.778 113.727 114.554 -0.082 0.000 2.916 62 T HA 0.692 5.042 4.350 0.000 0.000 0.292 62 T C 0.666 175.340 174.700 -0.044 0.000 1.055 62 T CA -0.332 61.680 62.100 -0.147 0.000 1.009 62 T CB 1.527 70.310 68.868 -0.142 0.000 1.118 62 T HN 0.875 nan 8.240 nan 0.000 0.497 63 G N 0.073 108.811 108.800 -0.103 0.000 2.418 63 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 63 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 63 G C 1.102 175.989 174.900 -0.023 0.000 1.158 63 G CA 1.071 46.147 45.100 -0.039 0.000 0.771 63 G HN 0.938 nan 8.290 nan 0.000 0.545 64 E N 0.289 120.454 120.200 -0.059 0.000 2.049 64 E HA -0.257 4.093 4.350 0.000 0.000 0.198 64 E C 2.359 178.948 176.600 -0.019 0.000 1.007 64 E CA 1.689 58.061 56.400 -0.047 0.000 0.809 64 E CB -0.129 29.537 29.700 -0.058 0.000 0.749 64 E HN 0.306 nan 8.360 nan 0.000 0.450 65 K N -0.013 120.384 120.400 -0.007 0.000 2.044 65 K HA -0.174 4.146 4.320 0.000 0.000 0.210 65 K C 2.066 178.684 176.600 0.030 0.000 1.049 65 K CA 1.865 58.161 56.287 0.014 0.000 0.927 65 K CB -0.171 32.344 32.500 0.025 0.000 0.713 65 K HN 0.168 nan 8.250 nan 0.000 0.443 66 M N 0.936 120.574 119.600 0.064 0.000 2.229 66 M HA -0.092 4.388 4.480 0.000 0.000 0.264 66 M C 1.739 178.052 176.300 0.022 0.000 1.063 66 M CA 1.572 56.910 55.300 0.062 0.000 1.114 66 M CB -0.678 32.017 32.600 0.159 0.000 1.387 66 M HN 0.271 nan 8.290 nan 0.000 0.420 67 E N -0.532 119.673 120.200 0.008 0.000 2.150 67 E HA -0.103 4.247 4.350 0.000 0.000 0.193 67 E C 1.966 178.553 176.600 -0.023 0.000 0.985 67 E CA 1.218 57.603 56.400 -0.026 0.000 0.814 67 E CB -0.042 29.627 29.700 -0.052 0.000 0.752 67 E HN 0.430 nan 8.360 nan 0.000 0.466 68 S N 0.943 116.633 115.700 -0.015 0.000 2.419 68 S HA -0.103 4.368 4.470 0.000 0.000 0.235 68 S C 1.619 176.212 174.600 -0.013 0.000 1.019 68 S CA 0.877 59.069 58.200 -0.014 0.000 0.982 68 S CB -0.107 63.087 63.200 -0.009 0.000 0.789 68 S HN 0.230 nan 8.310 nan 0.000 0.490 69 R N 0.444 120.937 120.500 -0.012 0.000 2.334 69 R HA 0.210 4.550 4.340 0.000 0.000 0.220 69 R C 1.292 177.580 176.300 -0.021 0.000 0.917 69 R CA 0.504 56.593 56.100 -0.017 0.000 1.073 69 R CB 0.024 30.311 30.300 -0.021 0.000 1.056 69 R HN 0.472 nan 8.270 nan 0.000 0.506 70 G N 0.861 109.649 108.800 -0.020 0.000 2.141 70 G HA2 -0.243 3.717 3.960 0.000 0.000 0.242 70 G HA3 -0.243 3.717 3.960 0.000 0.000 0.242 70 G C 0.154 175.043 174.900 -0.018 0.000 0.982 70 G CA -0.063 45.026 45.100 -0.018 0.000 0.662 70 G HN 0.141 nan 8.290 nan 0.000 0.527 71 V N 0.472 120.372 119.914 -0.023 0.000 2.567 71 V HA 0.430 4.550 4.120 0.000 0.000 0.289 71 V C 0.509 176.583 176.094 -0.032 0.000 1.049 71 V CA -0.658 61.633 62.300 -0.015 0.000 0.969 71 V CB 1.534 33.342 31.823 -0.024 0.000 0.995 71 V HN 0.354 nan 8.190 nan 0.000 0.471 72 N N 2.538 121.213 118.700 -0.042 0.000 2.414 72 N HA 0.435 5.175 4.740 0.000 0.000 0.256 72 N C -0.811 174.512 175.510 -0.312 0.000 1.029 72 N CA -0.201 52.715 53.050 -0.222 0.000 0.948 72 N CB 1.407 39.789 38.487 -0.175 0.000 1.102 72 N HN 0.468 nan 8.380 nan 0.000 0.496 73 V N 3.329 122.996 119.914 -0.411 0.000 2.435 73 V HA 0.418 4.538 4.120 0.000 0.000 0.290 73 V C -0.643 175.073 176.094 -0.630 0.000 1.030 73 V CA -0.573 61.561 62.300 -0.277 0.000 0.881 73 V CB 0.465 32.242 31.823 -0.076 0.000 0.983 73 V HN 0.507 nan 8.190 nan 0.000 0.445 74 F N 3.158 122.945 119.950 -0.271 0.000 2.359 74 F HA 0.447 4.974 4.527 0.000 0.000 0.369 74 F C 0.841 176.529 175.800 -0.187 0.000 1.084 74 F CA -0.431 57.415 58.000 -0.256 0.000 1.096 74 F CB 1.423 40.161 39.000 -0.437 0.000 1.335 74 F HN 0.529 nan 8.300 nan 0.000 0.457 75 S N 1.352 117.019 115.700 -0.054 0.000 2.669 75 S HA 0.324 4.795 4.470 0.000 0.000 0.270 75 S C 0.590 175.188 174.600 -0.005 0.000 1.225 75 S CA -0.760 57.398 58.200 -0.071 0.000 0.991 75 S CB 0.842 63.963 63.200 -0.132 0.000 0.987 75 S HN 0.666 nan 8.310 nan 0.000 0.552 76 N N -0.463 118.226 118.700 -0.019 0.000 2.714 76 N HA -0.137 4.603 4.740 0.000 0.000 0.250 76 N C -0.963 174.563 175.510 0.027 0.000 1.117 76 N CA 1.341 54.386 53.050 -0.008 0.000 0.719 76 N CB -1.667 36.812 38.487 -0.013 0.000 1.081 76 N HN 0.764 nan 8.380 nan 0.000 0.557 77 T N 0.531 115.126 114.554 0.068 0.000 2.840 77 T HA 0.299 4.649 4.350 0.000 0.000 0.287 77 T C -0.110 174.638 174.700 0.080 0.000 0.991 77 T CA -0.584 61.585 62.100 0.115 0.000 0.964 77 T CB 2.641 71.665 68.868 0.260 0.000 0.954 77 T HN 0.133 nan 8.240 nan 0.000 0.438 78 E N 3.428 123.614 120.200 -0.024 0.000 2.204 78 E HA 0.464 4.814 4.350 0.000 0.000 0.276 78 E C -0.699 175.784 176.600 -0.195 0.000 0.974 78 E CA -0.720 55.608 56.400 -0.120 0.000 0.815 78 E CB 0.925 30.530 29.700 -0.157 0.000 1.119 78 E HN 0.543 nan 8.360 nan 0.000 0.393 79 I N 4.318 124.719 120.570 -0.282 0.000 2.312 79 I HA 0.051 4.221 4.170 0.000 0.000 0.291 79 I C 0.953 176.847 176.117 -0.371 0.000 1.031 79 I CA -0.045 61.077 61.300 -0.297 0.000 1.293 79 I CB 1.405 39.256 38.000 -0.249 0.000 1.403 79 I HN 0.673 nan 8.210 nan 0.000 0.484 80 T N 5.058 119.494 114.554 -0.197 0.000 3.009 80 T HA 0.259 4.609 4.350 0.000 0.000 0.258 80 T C 0.444 175.214 174.700 0.116 0.000 1.063 80 T CA 0.441 62.465 62.100 -0.127 0.000 1.139 80 T CB 0.292 69.112 68.868 -0.081 0.000 0.890 80 T HN 0.732 nan 8.240 nan 0.000 0.471 81 A N 0.259 123.193 122.820 0.190 0.000 2.612 81 A HA 0.725 5.045 4.320 0.000 0.000 0.293 81 A C -1.860 175.852 177.584 0.214 0.000 1.075 81 A CA -0.757 51.445 52.037 0.274 0.000 0.680 81 A CB 1.013 20.099 19.000 0.143 0.000 1.279 81 A HN 0.259 nan 8.150 nan 0.000 0.411 82 I N 0.596 121.262 120.570 0.160 0.000 2.433 82 I HA 0.418 4.588 4.170 0.000 0.000 0.292 82 I C -0.770 175.392 176.117 0.074 0.000 1.001 82 I CA -0.628 60.742 61.300 0.117 0.000 1.119 82 I CB 2.238 40.270 38.000 0.053 0.000 1.289 82 I HN 0.613 nan 8.210 nan 0.000 0.438 83 Q N 7.207 127.060 119.800 0.087 0.000 2.560 83 Q HA 0.294 4.634 4.340 0.000 0.000 0.238 83 Q C -2.036 173.984 176.000 0.034 0.000 1.079 83 Q CA -1.651 54.178 55.803 0.043 0.000 0.866 83 Q CB 1.099 29.854 28.738 0.028 0.000 1.153 83 Q HN 0.297 nan 8.270 nan 0.000 0.530 84 P HA -0.165 nan 4.420 nan 0.000 0.217 84 P C 0.515 177.776 177.300 -0.066 0.000 1.150 84 P CA 1.205 64.289 63.100 -0.027 0.000 0.832 84 P CB 0.457 32.129 31.700 -0.047 0.000 0.787 85 K N 0.012 120.415 120.400 0.004 0.000 2.026 85 K HA -0.122 4.198 4.320 0.000 0.000 0.208 85 K C 1.710 178.405 176.600 0.158 0.000 1.048 85 K CA 1.288 57.615 56.287 0.067 0.000 0.929 85 K CB -0.310 32.210 32.500 0.034 0.000 0.713 85 K HN 0.283 nan 8.250 nan 0.000 0.439 86 E N 0.290 120.536 120.200 0.076 0.000 2.489 86 E HA -0.070 4.280 4.350 0.000 0.000 0.193 86 E C -0.591 176.023 176.600 0.023 0.000 1.057 86 E CA 0.205 56.633 56.400 0.046 0.000 0.866 86 E CB -0.494 29.203 29.700 -0.005 0.000 0.916 86 E HN 0.363 nan 8.360 nan 0.000 0.500 87 H N 0.650 119.556 119.070 -0.274 0.000 2.748 87 H HA -0.144 4.412 4.556 0.000 0.000 0.322 87 H C -0.580 174.205 175.328 -0.905 0.000 1.208 87 H CA 0.777 56.375 56.048 -0.750 0.000 1.151 87 H CB -1.441 27.905 29.762 -0.693 0.000 1.505 87 H HN 0.405 nan 8.280 nan 0.000 0.429 88 Q N -0.083 119.540 119.800 -0.295 0.000 2.451 88 Q HA 0.685 5.025 4.340 0.000 0.000 0.281 88 Q C -0.253 175.851 176.000 0.172 0.000 1.099 88 Q CA -0.890 54.877 55.803 -0.060 0.000 0.806 88 Q CB 3.497 32.219 28.738 -0.026 0.000 1.419 88 Q HN 0.190 nan 8.270 nan 0.000 0.427 89 V N -2.313 117.704 119.914 0.171 0.000 2.823 89 V HA 0.810 4.930 4.120 0.000 0.000 0.312 89 V C -0.439 175.665 176.094 0.016 0.000 1.072 89 V CA -0.782 61.586 62.300 0.114 0.000 0.937 89 V CB 1.698 33.558 31.823 0.063 0.000 1.013 89 V HN 0.828 nan 8.190 nan 0.000 0.430 90 T N 2.372 116.927 114.554 0.001 0.000 2.795 90 T HA 0.723 5.073 4.350 0.000 0.000 0.282 90 T C -0.411 174.237 174.700 -0.087 0.000 0.980 90 T CA 0.011 62.093 62.100 -0.031 0.000 1.012 90 T CB 1.163 70.028 68.868 -0.004 0.000 0.936 90 T HN 2.026 nan 8.240 nan 0.000 0.457 91 V N 2.258 122.105 119.914 -0.112 0.000 2.769 91 V HA 0.792 4.912 4.120 0.000 0.000 0.312 91 V C -0.729 175.317 176.094 -0.081 0.000 1.061 91 V CA -1.100 61.108 62.300 -0.152 0.000 0.931 91 V CB 1.790 33.469 31.823 -0.239 0.000 1.010 91 V HN 1.075 nan 8.190 nan 0.000 0.433 92 K N 2.614 122.972 120.400 -0.070 0.000 2.463 92 K HA 0.355 4.675 4.320 0.000 0.000 0.255 92 K C -1.133 175.457 176.600 -0.016 0.000 0.942 92 K CA -0.539 55.723 56.287 -0.041 0.000 0.814 92 K CB 1.567 34.036 32.500 -0.051 0.000 1.122 92 K HN 0.973 nan 8.250 nan 0.000 0.425 93 D N 4.907 125.309 120.400 0.003 0.000 2.339 93 D HA 0.032 4.672 4.640 0.000 0.000 0.256 93 D C 0.812 177.114 176.300 0.003 0.000 1.214 93 D CA -0.210 53.804 54.000 0.023 0.000 0.877 93 D CB 1.078 41.898 40.800 0.034 0.000 1.111 93 D HN 0.439 nan 8.370 nan 0.000 0.478 94 L N 4.595 125.817 121.223 -0.003 0.000 2.395 94 L HA -0.086 4.254 4.340 0.000 0.000 0.218 94 L C 2.270 179.131 176.870 -0.016 0.000 1.130 94 L CA 0.759 55.588 54.840 -0.018 0.000 0.826 94 L CB -0.665 41.377 42.059 -0.029 0.000 0.941 94 L HN 0.544 nan 8.230 nan 0.000 0.451 95 V N -4.160 115.750 119.914 -0.007 0.000 2.725 95 V HA 0.027 4.147 4.120 0.000 0.000 0.247 95 V C 2.002 178.092 176.094 -0.006 0.000 1.058 95 V CA 1.296 63.590 62.300 -0.010 0.000 1.080 95 V CB -0.440 31.378 31.823 -0.009 0.000 0.713 95 V HN 0.457 nan 8.190 nan 0.000 0.465 96 S N -0.472 115.229 115.700 0.001 0.000 2.502 96 S HA 0.446 4.916 4.470 0.000 0.000 0.215 96 S C 1.859 176.458 174.600 -0.002 0.000 1.009 96 S CA 0.818 59.019 58.200 0.001 0.000 0.908 96 S CB 0.519 63.724 63.200 0.009 0.000 0.801 96 S HN 1.691 nan 8.310 nan 0.000 0.505 97 G N 1.284 110.081 108.800 -0.005 0.000 2.205 97 G HA2 -0.273 3.687 3.960 0.000 0.000 0.261 97 G HA3 -0.273 3.687 3.960 0.000 0.000 0.261 97 G C -0.220 174.676 174.900 -0.006 0.000 0.980 97 G CA 0.162 45.257 45.100 -0.009 0.000 0.632 97 G HN 0.610 nan 8.290 nan 0.000 0.533 98 E N 1.425 121.625 120.200 -0.000 0.000 2.366 98 E HA 0.379 4.729 4.350 0.000 0.000 0.266 98 E C 0.334 176.933 176.600 -0.003 0.000 1.015 98 E CA 0.218 56.619 56.400 0.002 0.000 0.906 98 E CB 0.601 30.307 29.700 0.010 0.000 0.979 98 E HN 0.586 nan 8.360 nan 0.000 0.443 99 E N 2.657 122.853 120.200 -0.007 0.000 2.250 99 E HA 0.462 4.812 4.350 0.000 0.000 0.269 99 E C -0.045 176.548 176.600 -0.011 0.000 1.018 99 E CA -0.663 55.729 56.400 -0.014 0.000 0.873 99 E CB 1.346 31.037 29.700 -0.015 0.000 1.134 99 E HN 0.444 nan 8.360 nan 0.000 0.403 100 R N -0.952 119.537 120.500 -0.019 0.000 2.712 100 R HA 0.533 4.874 4.340 0.000 0.000 0.272 100 R C -1.813 174.473 176.300 -0.023 0.000 1.032 100 R CA -0.821 55.271 56.100 -0.015 0.000 0.874 100 R CB 0.804 31.098 30.300 -0.009 0.000 1.256 100 R HN 0.263 nan 8.270 nan 0.000 0.468 101 V N 0.985 120.891 119.914 -0.012 0.000 2.483 101 V HA 0.442 4.562 4.120 0.000 0.000 0.295 101 V C -0.632 175.461 176.094 -0.002 0.000 1.035 101 V CA -0.515 61.780 62.300 -0.009 0.000 0.896 101 V CB 1.622 33.444 31.823 -0.002 0.000 0.986 101 V HN 0.803 nan 8.190 nan 0.000 0.447 102 E N 3.432 123.635 120.200 0.007 0.000 2.248 102 E HA 0.443 4.793 4.350 0.000 0.000 0.267 102 E C -0.780 175.862 176.600 0.070 0.000 0.877 102 E CA -0.505 55.917 56.400 0.038 0.000 0.759 102 E CB 1.386 31.103 29.700 0.030 0.000 1.182 102 E HN 0.683 nan 8.360 nan 0.000 0.418 103 N N 1.967 120.703 118.700 0.060 0.000 2.482 103 N HA 0.398 5.138 4.740 0.000 0.000 0.279 103 N C -1.036 174.541 175.510 0.112 0.000 1.182 103 N CA -0.283 52.768 53.050 0.001 0.000 0.969 103 N CB 1.142 39.611 38.487 -0.030 0.000 1.201 103 N HN 0.462 nan 8.380 nan 0.000 0.523 104 Y N -2.151 118.212 120.300 0.106 0.000 2.597 104 Y HA 0.448 4.998 4.550 0.000 0.000 0.340 104 Y C -0.188 175.801 175.900 0.149 0.000 1.097 104 Y CA -0.970 57.201 58.100 0.117 0.000 1.037 104 Y CB 0.825 39.355 38.460 0.116 0.000 1.305 104 Y HN 0.242 nan 8.280 nan 0.000 0.463 105 D N 0.403 121.015 120.400 0.353 0.000 2.262 105 D HA 0.102 4.742 4.640 0.000 0.000 0.212 105 D C -0.239 176.337 176.300 0.460 0.000 0.964 105 D CA 1.114 55.292 54.000 0.296 0.000 0.875 105 D CB 0.460 41.348 40.800 0.147 0.000 0.996 105 D HN 0.347 nan 8.370 nan 0.000 0.497 106 K N 0.485 121.132 120.400 0.413 0.000 2.469 106 K HA 0.469 4.790 4.320 0.000 0.000 0.254 106 K C -1.160 175.474 176.600 0.056 0.000 0.939 106 K CA -0.866 55.598 56.287 0.295 0.000 0.812 106 K CB 2.985 35.583 32.500 0.162 0.000 1.301 106 K HN -0.073 nan 8.250 nan 0.000 0.433 107 L N 2.634 123.785 121.223 -0.120 0.000 2.385 107 L HA 0.593 4.933 4.340 0.000 0.000 0.273 107 L C -1.377 175.495 176.870 0.003 0.000 0.990 107 L CA -0.448 54.191 54.840 -0.335 0.000 0.821 107 L CB 1.317 42.833 42.059 -0.905 0.000 1.279 107 L HN 0.603 nan 8.230 nan 0.000 0.412 108 I N 6.599 127.196 120.570 0.045 0.000 2.410 108 I HA 0.451 4.621 4.170 0.000 0.000 0.286 108 I C -0.463 175.729 176.117 0.124 0.000 1.009 108 I CA -0.574 60.803 61.300 0.129 0.000 1.111 108 I CB 1.572 39.619 38.000 0.079 0.000 1.262 108 I HN 0.594 nan 8.210 nan 0.000 0.443 109 I N 2.171 122.819 120.570 0.130 0.000 2.441 109 I HA 0.625 4.795 4.170 0.000 0.000 0.295 109 I C -0.092 176.125 176.117 0.166 0.000 0.994 109 I CA -0.309 61.083 61.300 0.154 0.000 1.144 109 I CB 2.091 40.175 38.000 0.140 0.000 1.314 109 I HN 0.443 nan 8.210 nan 0.000 0.445 110 S N 6.212 122.031 115.700 0.198 0.000 2.112 110 S HA 0.451 4.921 4.470 0.000 0.000 0.151 110 S C -1.473 173.249 174.600 0.203 0.000 1.723 110 S CA -1.077 57.238 58.200 0.191 0.000 1.263 110 S CB 0.350 63.677 63.200 0.211 0.000 1.194 110 S HN 0.730 nan 8.310 nan 0.000 0.419 111 P HA 0.206 nan 4.420 nan 0.000 0.229 111 P C 1.149 178.567 177.300 0.197 0.000 1.160 111 P CA 1.086 64.334 63.100 0.247 0.000 0.777 111 P CB -0.279 31.650 31.700 0.381 0.000 0.814 112 G N 0.540 109.444 108.800 0.173 0.000 2.539 112 G HA2 0.055 4.015 3.960 0.000 0.000 0.256 112 G HA3 0.055 4.015 3.960 0.000 0.000 0.256 112 G C -0.378 174.608 174.900 0.143 0.000 1.233 112 G CA -0.110 45.082 45.100 0.153 0.000 0.936 112 G HN 0.648 nan 8.290 nan 0.000 0.571 113 A N -2.311 120.590 122.820 0.135 0.000 2.566 113 A HA 0.906 5.226 4.320 0.000 0.000 0.292 113 A C -0.799 176.860 177.584 0.126 0.000 1.112 113 A CA 0.307 52.420 52.037 0.126 0.000 0.707 113 A CB 2.085 21.154 19.000 0.114 0.000 1.302 113 A HN 2.036 nan 8.150 nan 0.000 0.409 114 V N 1.266 121.253 119.914 0.121 0.000 2.823 114 V HA 0.569 4.689 4.120 0.000 0.000 0.312 114 V C -2.530 173.638 176.094 0.123 0.000 1.072 114 V CA -2.034 60.336 62.300 0.117 0.000 0.937 114 V CB 2.510 34.393 31.823 0.100 0.000 1.013 114 V HN 0.788 nan 8.190 nan 0.000 0.430 115 P HA 0.109 nan 4.420 nan 0.000 0.267 115 P C -0.857 176.538 177.300 0.159 0.000 1.205 115 P CA -0.015 63.157 63.100 0.119 0.000 0.765 115 P CB 0.133 31.861 31.700 0.048 0.000 0.828 116 F N 3.522 123.487 119.950 0.025 0.000 2.495 116 F HA 0.163 4.690 4.527 0.000 0.000 0.365 116 F C 0.656 176.470 175.800 0.023 0.000 1.090 116 F CA 0.037 58.053 58.000 0.027 0.000 1.235 116 F CB 0.312 39.327 39.000 0.025 0.000 1.119 116 F HN 0.326 nan 8.300 nan 0.000 0.562 117 E N 3.787 124.072 120.200 0.143 0.000 2.232 117 E HA 0.404 4.754 4.350 0.000 0.000 0.264 117 E C -1.430 175.312 176.600 0.237 0.000 0.973 117 E CA -1.169 55.338 56.400 0.178 0.000 0.849 117 E CB 1.572 31.316 29.700 0.073 0.000 1.198 117 E HN 0.359 nan 8.360 nan 0.000 0.407 118 L N 2.170 123.543 121.223 0.251 0.000 2.255 118 L HA 0.133 4.473 4.340 0.000 0.000 0.289 118 L C -0.139 176.828 176.870 0.162 0.000 1.046 118 L CA 0.089 55.065 54.840 0.227 0.000 0.816 118 L CB 0.701 42.877 42.059 0.195 0.000 1.197 118 L HN 0.389 nan 8.230 nan 0.000 0.427 119 D N 6.009 126.465 120.400 0.094 0.000 2.483 119 D HA 0.284 4.924 4.640 0.000 0.000 0.220 119 D C -0.466 175.872 176.300 0.062 0.000 1.173 119 D CA 0.046 54.086 54.000 0.066 0.000 0.964 119 D CB 0.126 40.939 40.800 0.020 0.000 1.046 119 D HN 0.472 nan 8.370 nan 0.000 0.517 120 I N -0.807 119.814 120.570 0.084 0.000 3.074 120 I HA 0.573 4.743 4.170 0.000 0.000 0.310 120 I C -2.857 173.305 176.117 0.074 0.000 1.153 120 I CA -2.970 58.351 61.300 0.035 0.000 0.993 120 I CB 1.909 39.869 38.000 -0.066 0.000 1.237 120 I HN -0.144 nan 8.210 nan 0.000 0.443 121 P HA 0.183 nan 4.420 nan 0.000 0.265 121 P C 0.707 178.097 177.300 0.149 0.000 1.193 121 P CA 1.203 64.346 63.100 0.072 0.000 0.765 121 P CB 0.627 32.349 31.700 0.037 0.000 0.823 122 G N 2.388 111.291 108.800 0.171 0.000 2.195 122 G HA2 -0.327 3.633 3.960 0.000 0.000 0.246 122 G HA3 -0.327 3.633 3.960 0.000 0.000 0.246 122 G C 1.330 176.377 174.900 0.245 0.000 0.984 122 G CA 0.407 45.642 45.100 0.226 0.000 0.633 122 G HN 0.571 nan 8.290 nan 0.000 0.525 123 K N -0.084 120.493 120.400 0.296 0.000 2.162 123 K HA -0.251 4.069 4.320 0.000 0.000 0.219 123 K C 0.105 176.725 176.600 0.034 0.000 1.038 123 K CA 2.327 58.744 56.287 0.217 0.000 0.946 123 K CB -0.123 32.463 32.500 0.144 0.000 0.783 123 K HN 0.434 nan 8.250 nan 0.000 0.470 124 D N -0.027 120.388 120.400 0.025 0.000 2.517 124 D HA 0.199 4.839 4.640 0.000 0.000 0.263 124 D C -0.796 175.503 176.300 -0.002 0.000 1.233 124 D CA -0.174 53.818 54.000 -0.014 0.000 0.849 124 D CB 0.460 41.275 40.800 0.024 0.000 1.261 124 D HN 0.054 nan 8.370 nan 0.000 0.516 125 L N 0.850 122.052 121.223 -0.035 0.000 2.453 125 L HA 0.185 4.525 4.340 0.000 0.000 0.261 125 L C 0.901 177.758 176.870 -0.022 0.000 1.179 125 L CA -0.456 54.372 54.840 -0.021 0.000 0.813 125 L CB 0.635 42.676 42.059 -0.029 0.000 1.110 125 L HN 0.112 nan 8.230 nan 0.000 0.466 126 D N 0.708 121.112 120.400 0.007 0.000 2.368 126 D HA 0.040 4.680 4.640 0.000 0.000 0.240 126 D C 0.189 176.490 176.300 0.001 0.000 1.169 126 D CA 0.320 54.345 54.000 0.043 0.000 0.906 126 D CB 0.185 41.016 40.800 0.052 0.000 1.187 126 D HN 0.571 nan 8.370 nan 0.000 0.435 127 N N -0.588 118.151 118.700 0.064 0.000 2.816 127 N HA -0.176 4.564 4.740 0.000 0.000 0.247 127 N C -0.931 174.441 175.510 -0.230 0.000 1.100 127 N CA 0.109 53.060 53.050 -0.164 0.000 0.687 127 N CB -1.201 37.145 38.487 -0.234 0.000 1.003 127 N HN 0.348 nan 8.380 nan 0.000 0.554 128 I N 1.428 121.985 120.570 -0.022 0.000 2.437 128 I HA 0.298 4.468 4.170 0.000 0.000 0.279 128 I C -0.503 175.695 176.117 0.135 0.000 1.028 128 I CA -0.685 60.547 61.300 -0.115 0.000 1.142 128 I CB 0.327 38.138 38.000 -0.316 0.000 1.266 128 I HN -0.012 nan 8.210 nan 0.000 0.461 129 Y N 5.349 125.507 120.300 -0.236 0.000 2.488 129 Y HA 0.610 5.160 4.550 0.000 0.000 0.325 129 Y C 0.053 175.533 175.900 -0.700 0.000 1.204 129 Y CA -1.200 56.612 58.100 -0.479 0.000 1.229 129 Y CB 1.221 39.567 38.460 -0.190 0.000 1.274 129 Y HN 0.258 nan 8.280 nan 0.000 0.493 130 L N 1.163 121.624 121.223 -1.270 0.000 2.271 130 L HA 0.543 4.883 4.340 0.000 0.000 0.265 130 L C -0.425 176.016 176.870 -0.715 0.000 1.013 130 L CA -1.150 53.130 54.840 -0.934 0.000 0.820 130 L CB 1.423 42.866 42.059 -1.027 0.000 1.352 130 L HN 0.623 nan 8.230 nan 0.000 0.443 131 M N 1.891 121.309 119.600 -0.305 0.000 2.067 131 M HA 0.452 4.932 4.480 0.000 0.000 0.214 131 M C -1.167 175.179 176.300 0.077 0.000 0.891 131 M CA -0.185 55.096 55.300 -0.031 0.000 0.697 131 M CB 0.302 32.930 32.600 0.048 0.000 1.616 131 M HN 0.539 nan 8.290 nan 0.000 0.354 132 R N 2.241 122.838 120.500 0.162 0.000 2.522 132 R HA 0.656 4.996 4.340 0.000 0.000 0.273 132 R C -0.746 175.743 176.300 0.315 0.000 1.133 132 R CA 0.309 56.548 56.100 0.232 0.000 0.969 132 R CB 1.738 32.146 30.300 0.180 0.000 1.235 132 R HN 0.742 nan 8.270 nan 0.000 0.433 133 G N 2.550 111.516 108.800 0.276 0.000 2.699 133 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 133 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 133 G C 0.206 174.970 174.900 -0.226 0.000 1.301 133 G CA -0.238 44.920 45.100 0.097 0.000 0.816 133 G HN 0.609 nan 8.290 nan 0.000 0.595 134 R N -0.171 119.789 120.500 -0.901 0.000 2.096 134 R HA -0.147 4.193 4.340 0.000 0.000 0.240 134 R C 2.726 178.662 176.300 -0.606 0.000 1.139 134 R CA 2.317 57.647 56.100 -1.283 0.000 0.952 134 R CB -0.316 29.156 30.300 -1.380 0.000 0.854 134 R HN 0.648 nan 8.270 nan 0.000 0.436 135 Q N -1.065 118.454 119.800 -0.470 0.000 2.119 135 Q HA -0.171 4.169 4.340 0.000 0.000 0.201 135 Q C 1.983 177.762 176.000 -0.368 0.000 0.972 135 Q CA 1.370 56.909 55.803 -0.439 0.000 0.847 135 Q CB -0.341 28.071 28.738 -0.544 0.000 0.903 135 Q HN 0.475 nan 8.270 nan 0.000 0.433 136 W N 0.705 121.902 121.300 -0.171 0.000 2.388 136 W HA -0.083 4.577 4.660 0.000 0.000 0.294 136 W C 2.427 178.937 176.519 -0.015 0.000 1.212 136 W CA 0.714 57.991 57.345 -0.113 0.000 1.271 136 W CB -0.136 29.291 29.460 -0.055 0.000 1.126 136 W HN 0.146 nan 8.180 nan 0.000 0.535 137 A N 0.609 123.553 122.820 0.206 0.000 1.883 137 A HA -0.220 4.100 4.320 0.000 0.000 0.217 137 A C 1.798 179.570 177.584 0.314 0.000 1.186 137 A CA 1.811 54.011 52.037 0.272 0.000 0.624 137 A CB -0.970 18.155 19.000 0.209 0.000 0.822 137 A HN 0.295 nan 8.150 nan 0.000 0.444 138 I N -0.641 120.002 120.570 0.121 0.000 2.179 138 I HA -0.278 3.892 4.170 0.000 0.000 0.242 138 I C 2.504 178.705 176.117 0.140 0.000 1.088 138 I CA 1.687 63.066 61.300 0.132 0.000 1.357 138 I CB -0.322 37.651 38.000 -0.045 0.000 1.051 138 I HN 0.301 nan 8.210 nan 0.000 0.409 139 K N 0.206 120.660 120.400 0.090 0.000 2.057 139 K HA -0.166 4.154 4.320 0.000 0.000 0.207 139 K C 2.071 178.909 176.600 0.397 0.000 1.049 139 K CA 1.115 57.493 56.287 0.151 0.000 0.931 139 K CB -0.180 32.261 32.500 -0.098 0.000 0.714 139 K HN 0.101 nan 8.250 nan 0.000 0.440 140 L N 1.720 123.207 121.223 0.440 0.000 2.046 140 L HA -0.181 4.159 4.340 0.000 0.000 0.208 140 L C 2.277 179.329 176.870 0.304 0.000 1.077 140 L CA 1.764 56.916 54.840 0.520 0.000 0.747 140 L CB -0.737 41.599 42.059 0.460 0.000 0.896 140 L HN 0.024 nan 8.230 nan 0.000 0.432 141 K N -0.694 119.799 120.400 0.154 0.000 2.097 141 K HA -0.172 4.148 4.320 0.000 0.000 0.206 141 K C 2.028 178.648 176.600 0.033 0.000 1.049 141 K CA 1.192 57.458 56.287 -0.035 0.000 0.933 141 K CB -0.070 32.357 32.500 -0.121 0.000 0.717 141 K HN 0.257 nan 8.250 nan 0.000 0.442 142 Q N 0.518 120.390 119.800 0.120 0.000 2.170 142 Q HA -0.097 4.243 4.340 0.000 0.000 0.203 142 Q C 1.685 177.767 176.000 0.136 0.000 0.976 142 Q CA 1.136 57.006 55.803 0.111 0.000 0.858 142 Q CB -0.128 28.686 28.738 0.126 0.000 0.907 142 Q HN 0.218 nan 8.270 nan 0.000 0.433 143 K N 0.111 120.643 120.400 0.220 0.000 2.211 143 K HA -0.001 4.319 4.320 0.000 0.000 0.203 143 K C 2.004 178.766 176.600 0.270 0.000 1.050 143 K CA 0.707 57.136 56.287 0.237 0.000 0.945 143 K CB -0.518 32.149 32.500 0.279 0.000 0.732 143 K HN 0.159 nan 8.250 nan 0.000 0.451 144 T N 1.156 115.831 114.554 0.202 0.000 2.833 144 T HA -0.076 4.274 4.350 0.000 0.000 0.269 144 T C 1.463 176.190 174.700 0.044 0.000 1.054 144 T CA 1.490 63.620 62.100 0.050 0.000 1.135 144 T CB 0.068 68.812 68.868 -0.207 0.000 0.869 144 T HN 0.154 nan 8.240 nan 0.000 0.466 145 V N -0.936 119.001 119.914 0.039 0.000 3.319 145 V HA 0.373 4.493 4.120 0.000 0.000 0.317 145 V C 0.058 176.176 176.094 0.040 0.000 1.411 145 V CA -0.608 61.708 62.300 0.026 0.000 1.112 145 V CB 0.121 31.948 31.823 0.006 0.000 1.031 145 V HN 0.100 nan 8.190 nan 0.000 0.448 146 D N 3.015 123.451 120.400 0.060 0.000 2.317 146 D HA 0.286 4.926 4.640 0.000 0.000 0.252 146 D C -1.057 175.267 176.300 0.040 0.000 1.174 146 D CA -2.162 51.868 54.000 0.050 0.000 0.866 146 D CB 2.128 42.962 40.800 0.057 0.000 1.127 146 D HN 0.197 nan 8.370 nan 0.000 0.467 147 P HA -0.085 nan 4.420 nan 0.000 0.226 147 P C 0.570 177.881 177.300 0.019 0.000 1.153 147 P CA 0.615 63.729 63.100 0.024 0.000 0.777 147 P CB 0.588 32.299 31.700 0.019 0.000 0.794 148 E N -0.107 120.102 120.200 0.016 0.000 2.358 148 E HA 0.031 4.381 4.350 0.000 0.000 0.195 148 E C 0.607 177.207 176.600 -0.000 0.000 1.010 148 E CA 0.268 56.672 56.400 0.007 0.000 0.856 148 E CB -0.157 29.546 29.700 0.004 0.000 0.795 148 E HN 0.164 nan 8.360 nan 0.000 0.504 149 V N 3.506 123.422 119.914 0.004 0.000 2.389 149 V HA 0.089 4.209 4.120 0.000 0.000 0.264 149 V C 1.051 177.150 176.094 0.007 0.000 1.049 149 V CA -0.034 62.259 62.300 -0.011 0.000 0.932 149 V CB 0.803 32.620 31.823 -0.009 0.000 1.011 149 V HN 0.132 nan 8.190 nan 0.000 0.475 150 N N 3.123 121.820 118.700 -0.005 0.000 2.516 150 N HA 0.127 4.867 4.740 0.000 0.000 0.197 150 N C 0.048 175.559 175.510 0.001 0.000 1.064 150 N CA 0.193 53.247 53.050 0.008 0.000 0.866 150 N CB 0.603 39.094 38.487 0.008 0.000 1.255 150 N HN 0.521 nan 8.380 nan 0.000 0.447 151 N N 1.340 120.027 118.700 -0.021 0.000 2.407 151 N HA 0.231 4.971 4.740 0.000 0.000 0.277 151 N C -0.871 174.592 175.510 -0.078 0.000 0.995 151 N CA -0.224 52.812 53.050 -0.025 0.000 0.903 151 N CB 3.153 41.637 38.487 -0.004 0.000 1.218 151 N HN -0.115 nan 8.380 nan 0.000 0.487 152 V N 0.565 120.413 119.914 -0.109 0.000 2.680 152 V HA 0.674 4.794 4.120 0.000 0.000 0.309 152 V C -0.785 175.218 176.094 -0.152 0.000 1.052 152 V CA -0.501 61.672 62.300 -0.212 0.000 0.908 152 V CB 1.912 33.462 31.823 -0.454 0.000 1.001 152 V HN 0.237 nan 8.190 nan 0.000 0.431 153 V N 5.990 125.812 119.914 -0.152 0.000 2.448 153 V HA 0.636 4.756 4.120 0.000 0.000 0.295 153 V C -0.070 175.954 176.094 -0.117 0.000 1.025 153 V CA -0.085 62.146 62.300 -0.115 0.000 0.859 153 V CB 1.735 33.517 31.823 -0.068 0.000 0.988 153 V HN 1.192 nan 8.190 nan 0.000 0.431 154 V N 5.744 125.601 119.914 -0.096 0.000 2.555 154 V HA 0.687 4.807 4.120 0.000 0.000 0.302 154 V C -0.566 175.496 176.094 -0.053 0.000 1.038 154 V CA -0.462 61.799 62.300 -0.065 0.000 0.887 154 V CB 1.673 33.478 31.823 -0.030 0.000 0.991 154 V HN 0.703 nan 8.190 nan 0.000 0.434 155 I N 6.013 126.567 120.570 -0.027 0.000 2.321 155 I HA 0.824 4.994 4.170 0.000 0.000 0.291 155 I C 0.658 176.762 176.117 -0.021 0.000 0.998 155 I CA 0.174 61.459 61.300 -0.024 0.000 1.227 155 I CB 1.213 39.222 38.000 0.015 0.000 1.368 155 I HN 1.232 nan 8.210 nan 0.000 0.466 156 G N 3.682 112.463 108.800 -0.032 0.000 3.226 156 G HA2 -0.056 3.904 3.960 0.000 0.000 0.685 156 G HA3 -0.056 3.904 3.960 0.000 0.000 0.685 156 G C -0.202 174.696 174.900 -0.003 0.000 1.207 156 G CA -0.278 44.808 45.100 -0.022 0.000 0.877 156 G HN 0.756 nan 8.290 nan 0.000 0.585 157 S N 0.980 116.684 115.700 0.006 0.000 2.741 157 S HA 0.639 5.109 4.470 0.000 0.000 0.247 157 S C 1.165 175.805 174.600 0.067 0.000 1.050 157 S CA 0.699 58.912 58.200 0.021 0.000 1.025 157 S CB 0.704 63.904 63.200 -0.000 0.000 0.897 157 S HN 1.850 nan 8.310 nan 0.000 0.508 158 G N 0.612 109.475 108.800 0.105 0.000 2.509 158 G HA2 0.371 4.331 3.960 0.000 0.000 0.269 158 G HA3 0.371 4.331 3.960 0.000 0.000 0.269 158 G C 0.288 175.318 174.900 0.216 0.000 1.416 158 G CA -0.780 44.454 45.100 0.224 0.000 1.052 158 G HN 0.222 nan 8.290 nan 0.000 0.542 159 Y N -0.280 120.069 120.300 0.082 0.000 2.081 159 Y HA -0.198 4.353 4.550 0.000 0.000 0.280 159 Y C 2.736 178.623 175.900 -0.022 0.000 1.163 159 Y CA 2.067 60.115 58.100 -0.086 0.000 1.135 159 Y CB -0.145 38.165 38.460 -0.249 0.000 0.970 159 Y HN 0.257 nan 8.280 nan 0.000 0.498 160 I N -0.759 119.965 120.570 0.258 0.000 2.315 160 I HA -0.227 3.943 4.170 0.000 0.000 0.248 160 I C 2.621 178.791 176.117 0.089 0.000 1.117 160 I CA 1.249 62.649 61.300 0.166 0.000 1.404 160 I CB -0.937 37.158 38.000 0.158 0.000 1.071 160 I HN 0.347 nan 8.210 nan 0.000 0.419 161 G N 1.409 110.256 108.800 0.079 0.000 2.402 161 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 161 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 161 G C 1.573 176.496 174.900 0.038 0.000 1.162 161 G CA 0.396 45.527 45.100 0.052 0.000 0.777 161 G HN 0.167 nan 8.290 nan 0.000 0.539 162 I N 1.228 121.810 120.570 0.020 0.000 2.394 162 I HA -0.063 4.107 4.170 0.000 0.000 0.251 162 I C 2.532 178.621 176.117 -0.048 0.000 1.136 162 I CA 0.822 62.120 61.300 -0.005 0.000 1.425 162 I CB -1.096 36.894 38.000 -0.017 0.000 1.079 162 I HN 0.351 nan 8.210 nan 0.000 0.425 163 E N 1.059 121.211 120.200 -0.080 0.000 2.077 163 E HA -0.180 4.170 4.350 0.000 0.000 0.193 163 E C 2.349 178.935 176.600 -0.024 0.000 0.989 163 E CA 1.414 57.756 56.400 -0.097 0.000 0.800 163 E CB -0.085 29.563 29.700 -0.087 0.000 0.746 163 E HN 0.471 nan 8.360 nan 0.000 0.452 164 A N 1.551 124.405 122.820 0.058 0.000 1.902 164 A HA -0.099 4.221 4.320 0.000 0.000 0.217 164 A C 2.406 180.128 177.584 0.230 0.000 1.181 164 A CA 1.640 53.781 52.037 0.173 0.000 0.623 164 A CB -0.605 18.517 19.000 0.203 0.000 0.818 164 A HN 0.289 nan 8.150 nan 0.000 0.443 165 A N -0.420 122.482 122.820 0.136 0.000 1.902 165 A HA -0.199 4.121 4.320 0.000 0.000 0.217 165 A C 2.047 179.714 177.584 0.139 0.000 1.181 165 A CA 1.842 53.965 52.037 0.143 0.000 0.623 165 A CB -0.515 18.543 19.000 0.097 0.000 0.818 165 A HN 0.679 nan 8.150 nan 0.000 0.443 166 E N -0.243 119.965 120.200 0.014 0.000 2.047 166 E HA -0.098 4.252 4.350 0.000 0.000 0.191 166 E C 2.199 178.722 176.600 -0.128 0.000 0.987 166 E CA 0.941 57.240 56.400 -0.168 0.000 0.799 166 E CB -0.248 29.178 29.700 -0.458 0.000 0.752 166 E HN 0.525 nan 8.360 nan 0.000 0.449 167 A N 0.265 123.010 122.820 -0.125 0.000 1.902 167 A HA -0.162 4.158 4.320 0.000 0.000 0.217 167 A C 1.884 179.314 177.584 -0.257 0.000 1.181 167 A CA 1.296 53.204 52.037 -0.215 0.000 0.623 167 A CB -0.803 18.029 19.000 -0.280 0.000 0.818 167 A HN 0.338 nan 8.150 nan 0.000 0.443 168 F N -0.164 119.781 119.950 -0.008 0.000 2.293 168 F HA 0.076 4.603 4.527 0.000 0.000 0.297 168 F C 2.721 178.541 175.800 0.033 0.000 1.089 168 F CA 0.727 58.731 58.000 0.006 0.000 1.377 168 F CB -0.351 38.651 39.000 0.004 0.000 1.051 168 F HN 0.249 nan 8.300 nan 0.000 0.511 169 A N 0.120 123.072 122.820 0.220 0.000 1.933 169 A HA -0.200 4.120 4.320 0.000 0.000 0.218 169 A C 2.182 179.868 177.584 0.170 0.000 1.175 169 A CA 1.564 53.727 52.037 0.209 0.000 0.628 169 A CB -0.565 18.627 19.000 0.319 0.000 0.814 169 A HN 0.308 nan 8.150 nan 0.000 0.444 170 K N -0.412 120.062 120.400 0.123 0.000 2.283 170 K HA 0.048 4.368 4.320 0.000 0.000 0.202 170 K C 1.801 178.415 176.600 0.022 0.000 1.048 170 K CA 0.818 57.150 56.287 0.076 0.000 0.948 170 K CB -0.187 32.312 32.500 -0.001 0.000 0.742 170 K HN 0.434 nan 8.250 nan 0.000 0.458 171 A N 0.430 123.248 122.820 -0.004 0.000 2.238 171 A HA 0.170 4.491 4.320 0.000 0.000 0.208 171 A C 1.253 178.861 177.584 0.040 0.000 1.177 171 A CA 0.812 52.841 52.037 -0.013 0.000 0.804 171 A CB -0.266 18.697 19.000 -0.062 0.000 0.823 171 A HN 0.392 nan 8.150 nan 0.000 0.482 172 G N -0.768 108.071 108.800 0.064 0.000 2.131 172 G HA2 -0.178 3.782 3.960 0.000 0.000 0.223 172 G HA3 -0.178 3.782 3.960 0.000 0.000 0.223 172 G C -0.081 174.865 174.900 0.076 0.000 0.990 172 G CA 0.189 45.326 45.100 0.062 0.000 0.671 172 G HN 0.384 nan 8.290 nan 0.000 0.521 173 K N -0.127 120.339 120.400 0.111 0.000 2.118 173 K HA 0.628 4.948 4.320 0.000 0.000 0.254 173 K C 0.178 176.829 176.600 0.084 0.000 0.961 173 K CA -1.011 55.340 56.287 0.105 0.000 0.876 173 K CB 1.141 33.735 32.500 0.158 0.000 1.077 173 K HN 0.048 nan 8.250 nan 0.000 0.440 174 K N 0.771 121.203 120.400 0.053 0.000 2.276 174 K HA 0.269 4.589 4.320 0.000 0.000 0.283 174 K C -0.598 176.022 176.600 0.032 0.000 1.044 174 K CA -0.229 56.082 56.287 0.041 0.000 0.944 174 K CB 0.745 33.263 32.500 0.030 0.000 1.012 174 K HN 0.239 nan 8.250 nan 0.000 0.472 175 V N 2.882 122.818 119.914 0.037 0.000 2.555 175 V HA 0.444 4.564 4.120 0.000 0.000 0.302 175 V C -0.347 175.740 176.094 -0.011 0.000 1.038 175 V CA -0.818 61.492 62.300 0.017 0.000 0.887 175 V CB 2.200 34.062 31.823 0.066 0.000 0.991 175 V HN 0.755 nan 8.190 nan 0.000 0.434 176 T N 3.699 118.218 114.554 -0.058 0.000 2.829 176 T HA 0.607 4.957 4.350 0.000 0.000 0.280 176 T C -0.532 174.086 174.700 -0.137 0.000 0.999 176 T CA -0.403 61.627 62.100 -0.118 0.000 0.983 176 T CB 1.761 70.498 68.868 -0.219 0.000 0.968 176 T HN 0.349 nan 8.240 nan 0.000 0.446 177 V N 4.646 124.486 119.914 -0.124 0.000 2.417 177 V HA 0.528 4.648 4.120 0.000 0.000 0.291 177 V C -0.263 175.741 176.094 -0.151 0.000 1.024 177 V CA -0.739 61.500 62.300 -0.102 0.000 0.861 177 V CB 1.260 33.056 31.823 -0.045 0.000 0.985 177 V HN 0.772 nan 8.190 nan 0.000 0.436 178 I N 4.234 124.711 120.570 -0.156 0.000 2.433 178 I HA 0.617 4.787 4.170 0.000 0.000 0.292 178 I C -0.804 175.258 176.117 -0.092 0.000 1.001 178 I CA -0.203 60.998 61.300 -0.164 0.000 1.119 178 I CB 2.012 39.887 38.000 -0.208 0.000 1.289 178 I HN 0.541 nan 8.210 nan 0.000 0.438 179 D N 3.652 124.009 120.400 -0.070 0.000 2.609 179 D HA 0.354 4.994 4.640 0.000 0.000 0.239 179 D C 0.467 176.740 176.300 -0.045 0.000 1.229 179 D CA -0.541 53.426 54.000 -0.054 0.000 0.808 179 D CB 2.135 42.907 40.800 -0.046 0.000 1.448 179 D HN 0.486 nan 8.370 nan 0.000 0.433 180 I N -0.716 119.826 120.570 -0.046 0.000 2.546 180 I HA 0.125 4.295 4.170 0.000 0.000 0.255 180 I C 0.697 176.792 176.117 -0.037 0.000 1.163 180 I CA 0.355 61.632 61.300 -0.038 0.000 1.457 180 I CB -0.186 37.789 38.000 -0.043 0.000 1.092 180 I HN 0.050 nan 8.210 nan 0.000 0.434 181 L N 2.795 123.993 121.223 -0.042 0.000 2.436 181 L HA 0.070 4.410 4.340 0.000 0.000 0.265 181 L C 1.387 178.237 176.870 -0.033 0.000 1.168 181 L CA -0.164 54.652 54.840 -0.040 0.000 0.815 181 L CB 0.433 42.466 42.059 -0.043 0.000 1.109 181 L HN 0.305 nan 8.230 nan 0.000 0.462 182 D N 0.804 121.186 120.400 -0.031 0.000 2.347 182 D HA -0.048 4.592 4.640 0.000 0.000 0.213 182 D C 0.390 176.673 176.300 -0.029 0.000 0.985 182 D CA 0.526 54.510 54.000 -0.027 0.000 0.879 182 D CB 0.407 41.192 40.800 -0.025 0.000 0.919 182 D HN 0.431 nan 8.370 nan 0.000 0.526 183 R N 0.858 121.339 120.500 -0.031 0.000 2.621 183 R HA 0.399 4.739 4.340 0.000 0.000 0.284 183 R C -2.674 173.609 176.300 -0.029 0.000 0.998 183 R CA -1.759 54.321 56.100 -0.033 0.000 0.895 183 R CB 2.319 32.596 30.300 -0.038 0.000 1.195 183 R HN -0.011 nan 8.270 nan 0.000 0.450 184 P HA 0.034 nan 4.420 nan 0.000 0.269 184 P C 0.247 177.543 177.300 -0.007 0.000 1.209 184 P CA -0.016 63.077 63.100 -0.012 0.000 0.776 184 P CB 0.792 32.482 31.700 -0.016 0.000 0.876 185 L N 0.413 121.669 121.223 0.055 0.000 4.179 185 L HA -0.267 4.073 4.340 0.000 0.000 0.418 185 L C 1.813 178.736 176.870 0.088 0.000 1.168 185 L CA 0.679 55.605 54.840 0.142 0.000 0.972 185 L CB -2.214 39.848 42.059 0.005 0.000 2.005 185 L HN 0.652 nan 8.230 nan 0.000 0.935 186 G N -0.627 108.177 108.800 0.008 0.000 2.448 186 G HA2 -0.103 3.857 3.960 0.000 0.000 0.219 186 G HA3 -0.103 3.857 3.960 0.000 0.000 0.219 186 G C 1.275 176.110 174.900 -0.109 0.000 1.127 186 G CA 0.855 45.925 45.100 -0.051 0.000 0.766 186 G HN 0.303 nan 8.290 nan 0.000 0.552 187 V N -0.491 119.316 119.914 -0.179 0.000 2.759 187 V HA -0.107 4.013 4.120 0.000 0.000 0.256 187 V C 2.112 177.872 176.094 -0.557 0.000 1.080 187 V CA 1.306 63.355 62.300 -0.418 0.000 1.101 187 V CB -0.526 30.931 31.823 -0.609 0.000 0.698 187 V HN 0.514 nan 8.190 nan 0.000 0.477 188 Y N -1.974 118.299 120.300 -0.045 0.000 2.522 188 Y HA 0.440 4.990 4.550 0.000 0.000 0.277 188 Y C 0.505 176.306 175.900 -0.164 0.000 1.104 188 Y CA -0.295 57.783 58.100 -0.036 0.000 1.260 188 Y CB 0.457 38.970 38.460 0.088 0.000 1.151 188 Y HN 0.083 nan 8.280 nan 0.000 0.539 189 L N -0.029 121.131 121.223 -0.106 0.000 2.393 189 L HA 0.382 4.722 4.340 0.000 0.000 0.260 189 L C -0.838 175.946 176.870 -0.142 0.000 1.002 189 L CA -1.154 53.526 54.840 -0.266 0.000 0.818 189 L CB 1.647 43.451 42.059 -0.424 0.000 1.369 189 L HN -0.097 nan 8.230 nan 0.000 0.412 190 D N 0.584 120.935 120.400 -0.081 0.000 2.423 190 D HA 0.207 4.847 4.640 0.000 0.000 0.255 190 D C 0.868 177.230 176.300 0.103 0.000 1.174 190 D CA -0.381 53.645 54.000 0.043 0.000 1.008 190 D CB 1.027 41.888 40.800 0.102 0.000 1.101 190 D HN 0.398 nan 8.370 nan 0.000 0.516 191 K N 0.471 120.904 120.400 0.055 0.000 2.044 191 K HA -0.180 4.140 4.320 0.000 0.000 0.210 191 K C 1.580 178.181 176.600 0.002 0.000 1.049 191 K CA 1.321 57.618 56.287 0.017 0.000 0.927 191 K CB 0.113 32.615 32.500 0.003 0.000 0.713 191 K HN 0.424 nan 8.250 nan 0.000 0.443 192 E N -0.069 120.139 120.200 0.013 0.000 2.209 192 E HA -0.206 4.144 4.350 0.000 0.000 0.196 192 E C 1.776 178.195 176.600 -0.301 0.000 0.993 192 E CA 1.235 57.571 56.400 -0.107 0.000 0.819 192 E CB -0.448 29.182 29.700 -0.116 0.000 0.745 192 E HN 0.369 nan 8.360 nan 0.000 0.477 193 F N 2.171 121.997 119.950 -0.206 0.000 2.219 193 F HA -0.033 4.494 4.527 0.000 0.000 0.294 193 F C 2.865 178.438 175.800 -0.378 0.000 1.086 193 F CA 1.629 59.406 58.000 -0.373 0.000 1.330 193 F CB -0.791 38.006 39.000 -0.338 0.000 1.047 193 F HN 0.080 nan 8.300 nan 0.000 0.495 194 T N -2.974 111.533 114.554 -0.078 0.000 2.995 194 T HA -0.117 4.233 4.350 0.000 0.000 0.269 194 T C 1.439 176.054 174.700 -0.143 0.000 1.091 194 T CA 1.275 63.295 62.100 -0.133 0.000 1.128 194 T CB -0.428 68.386 68.868 -0.091 0.000 0.891 194 T HN 0.038 nan 8.240 nan 0.000 0.492 195 D N 1.339 121.659 120.400 -0.135 0.000 2.117 195 D HA -0.047 4.593 4.640 0.000 0.000 0.197 195 D C 2.279 178.476 176.300 -0.171 0.000 0.987 195 D CA 0.784 54.710 54.000 -0.123 0.000 0.829 195 D CB -0.402 40.343 40.800 -0.092 0.000 0.961 195 D HN 0.329 nan 8.370 nan 0.000 0.460 196 V N 0.885 120.628 119.914 -0.285 0.000 2.307 196 V HA -0.186 3.934 4.120 0.000 0.000 0.245 196 V C 2.626 178.477 176.094 -0.406 0.000 1.045 196 V CA 1.080 63.141 62.300 -0.398 0.000 1.024 196 V CB -0.467 30.905 31.823 -0.752 0.000 0.651 196 V HN 0.186 nan 8.190 nan 0.000 0.449 197 L N -0.286 120.697 121.223 -0.399 0.000 2.141 197 L HA -0.149 4.191 4.340 0.000 0.000 0.209 197 L C 2.606 179.398 176.870 -0.131 0.000 1.094 197 L CA 1.658 56.337 54.840 -0.267 0.000 0.763 197 L CB -0.933 40.994 42.059 -0.220 0.000 0.908 197 L HN 0.359 nan 8.230 nan 0.000 0.437 198 T N -0.715 113.767 114.554 -0.121 0.000 2.708 198 T HA -0.182 4.168 4.350 0.000 0.000 0.266 198 T C 1.741 176.400 174.700 -0.069 0.000 1.037 198 T CA 1.314 63.370 62.100 -0.073 0.000 1.146 198 T CB -0.117 68.711 68.868 -0.066 0.000 0.865 198 T HN 0.389 nan 8.240 nan 0.000 0.435 199 E N 0.541 120.691 120.200 -0.083 0.000 2.077 199 E HA -0.187 4.163 4.350 0.000 0.000 0.193 199 E C 2.319 178.882 176.600 -0.063 0.000 0.989 199 E CA 1.166 57.529 56.400 -0.062 0.000 0.800 199 E CB -0.104 29.565 29.700 -0.052 0.000 0.746 199 E HN 0.416 nan 8.360 nan 0.000 0.452 200 E N 0.821 120.983 120.200 -0.063 0.000 2.077 200 E HA -0.177 4.173 4.350 0.000 0.000 0.193 200 E C 1.948 178.453 176.600 -0.159 0.000 0.989 200 E CA 1.346 57.722 56.400 -0.041 0.000 0.800 200 E CB -0.034 29.718 29.700 0.086 0.000 0.746 200 E HN 0.192 nan 8.360 nan 0.000 0.452 201 M N -0.069 119.476 119.600 -0.090 0.000 2.132 201 M HA -0.118 4.362 4.480 0.000 0.000 0.263 201 M C 2.092 178.317 176.300 -0.125 0.000 1.065 201 M CA 1.570 56.814 55.300 -0.093 0.000 1.122 201 M CB -0.221 32.406 32.600 0.045 0.000 1.365 201 M HN 0.125 nan 8.290 nan 0.000 0.411 202 E N 0.377 120.527 120.200 -0.084 0.000 2.204 202 E HA -0.126 4.224 4.350 0.000 0.000 0.194 202 E C 1.926 178.472 176.600 -0.090 0.000 0.989 202 E CA 1.004 57.364 56.400 -0.067 0.000 0.824 202 E CB -0.112 29.562 29.700 -0.044 0.000 0.756 202 E HN 0.489 nan 8.360 nan 0.000 0.477 203 A N 1.147 123.893 122.820 -0.124 0.000 2.121 203 A HA -0.098 4.222 4.320 0.000 0.000 0.218 203 A C 1.136 178.612 177.584 -0.180 0.000 1.154 203 A CA 0.929 52.889 52.037 -0.127 0.000 0.679 203 A CB -0.156 18.773 19.000 -0.119 0.000 0.795 203 A HN 0.111 nan 8.150 nan 0.000 0.458 204 N N 1.280 119.814 118.700 -0.276 0.000 2.458 204 N HA 0.072 4.812 4.740 0.000 0.000 0.274 204 N C -0.654 174.781 175.510 -0.125 0.000 1.242 204 N CA 0.048 52.915 53.050 -0.304 0.000 0.904 204 N CB 0.010 38.015 38.487 -0.804 0.000 1.206 204 N HN 0.524 nan 8.380 nan 0.000 0.510 205 N N 0.810 119.466 118.700 -0.073 0.000 2.696 205 N HA -0.248 4.492 4.740 0.000 0.000 0.271 205 N C -0.987 174.530 175.510 0.011 0.000 0.997 205 N CA 0.729 53.766 53.050 -0.020 0.000 0.801 205 N CB -1.282 37.204 38.487 -0.001 0.000 0.913 205 N HN 0.402 nan 8.380 nan 0.000 0.557 206 I N 0.816 121.387 120.570 0.002 0.000 2.418 206 I HA 0.178 4.348 4.170 0.000 0.000 0.287 206 I C 0.305 176.423 176.117 0.002 0.000 1.008 206 I CA -0.617 60.698 61.300 0.025 0.000 1.104 206 I CB 2.004 40.043 38.000 0.065 0.000 1.264 206 I HN 0.051 nan 8.210 nan 0.000 0.438 207 T N 6.958 121.509 114.554 -0.004 0.000 2.799 207 T HA 0.541 4.891 4.350 0.000 0.000 0.286 207 T C -0.193 174.486 174.700 -0.035 0.000 0.973 207 T CA -0.229 61.865 62.100 -0.011 0.000 1.035 207 T CB 1.047 69.919 68.868 0.007 0.000 0.932 207 T HN 0.180 nan 8.240 nan 0.000 0.469 208 I N 2.960 123.511 120.570 -0.031 0.000 2.330 208 I HA 0.474 4.644 4.170 0.000 0.000 0.289 208 I C 0.272 176.361 176.117 -0.047 0.000 1.001 208 I CA -0.381 60.892 61.300 -0.045 0.000 1.193 208 I CB 1.272 39.254 38.000 -0.029 0.000 1.345 208 I HN 0.701 nan 8.210 nan 0.000 0.461 209 A N 5.197 127.965 122.820 -0.087 0.000 2.444 209 A HA 0.644 4.964 4.320 0.000 0.000 0.332 209 A C 0.327 177.882 177.584 -0.049 0.000 1.430 209 A CA -0.460 51.541 52.037 -0.059 0.000 0.975 209 A CB -0.247 18.667 19.000 -0.143 0.000 1.147 209 A HN 0.679 nan 8.150 nan 0.000 0.524 210 T N -0.941 113.599 114.554 -0.023 0.000 2.927 210 T HA 0.606 4.956 4.350 0.000 0.000 0.281 210 T C 0.976 175.669 174.700 -0.011 0.000 0.998 210 T CA 0.112 62.198 62.100 -0.024 0.000 1.019 210 T CB 1.411 70.265 68.868 -0.023 0.000 1.061 210 T HN 2.145 nan 8.240 nan 0.000 0.518 211 G N 0.838 109.628 108.800 -0.017 0.000 2.246 211 G HA2 -0.185 3.775 3.960 0.000 0.000 0.273 211 G HA3 -0.185 3.775 3.960 0.000 0.000 0.273 211 G C -0.348 174.550 174.900 -0.002 0.000 1.055 211 G CA 0.188 45.282 45.100 -0.011 0.000 0.851 211 G HN 0.936 nan 8.290 nan 0.000 0.500 212 E N -0.164 120.034 120.200 -0.002 0.000 2.234 212 E HA 0.479 4.829 4.350 0.000 0.000 0.266 212 E C -0.492 176.106 176.600 -0.004 0.000 0.877 212 E CA -0.663 55.744 56.400 0.013 0.000 0.758 212 E CB 1.577 31.306 29.700 0.050 0.000 1.170 212 E HN 0.115 nan 8.360 nan 0.000 0.415 213 T N 1.823 116.375 114.554 -0.004 0.000 2.744 213 T HA 0.198 4.548 4.350 0.000 0.000 0.291 213 T C 0.085 174.771 174.700 -0.023 0.000 0.957 213 T CA -0.558 61.532 62.100 -0.017 0.000 1.002 213 T CB 0.812 69.671 68.868 -0.016 0.000 0.919 213 T HN 0.114 nan 8.240 nan 0.000 0.468 214 V N 4.522 124.409 119.914 -0.046 0.000 2.508 214 V HA 0.093 4.213 4.120 0.000 0.000 0.281 214 V C 1.185 177.212 176.094 -0.112 0.000 1.041 214 V CA 0.326 62.574 62.300 -0.086 0.000 1.016 214 V CB 0.705 32.447 31.823 -0.134 0.000 0.984 214 V HN 0.940 nan 8.190 nan 0.000 0.478 215 E N 4.127 124.261 120.200 -0.111 0.000 2.206 215 E HA 0.174 4.524 4.350 0.000 0.000 0.195 215 E C 0.696 177.208 176.600 -0.146 0.000 0.935 215 E CA 0.150 56.490 56.400 -0.100 0.000 0.875 215 E CB 0.589 30.255 29.700 -0.056 0.000 0.841 215 E HN 0.755 nan 8.360 nan 0.000 0.477 216 R N -0.544 119.839 120.500 -0.194 0.000 2.690 216 R HA 0.284 4.624 4.340 0.000 0.000 0.269 216 R C -1.833 174.329 176.300 -0.231 0.000 1.037 216 R CA -0.737 55.243 56.100 -0.200 0.000 0.877 216 R CB 0.571 30.836 30.300 -0.058 0.000 1.255 216 R HN -0.174 nan 8.270 nan 0.000 0.467 217 Y N 0.444 120.758 120.300 0.023 0.000 2.361 217 Y HA 0.450 5.000 4.550 0.000 0.000 0.332 217 Y C 0.081 175.991 175.900 0.016 0.000 1.101 217 Y CA -0.524 57.589 58.100 0.020 0.000 1.137 217 Y CB 1.860 40.331 38.460 0.018 0.000 1.207 217 Y HN 0.477 nan 8.280 nan 0.000 0.463 218 E N 0.787 121.088 120.200 0.169 0.000 2.277 218 E HA 0.787 5.137 4.350 0.000 0.000 0.266 218 E C -0.624 176.022 176.600 0.077 0.000 0.901 218 E CA -0.977 55.481 56.400 0.096 0.000 0.782 218 E CB 2.552 32.287 29.700 0.058 0.000 1.228 218 E HN 0.858 nan 8.360 nan 0.000 0.424 219 G N 1.430 110.261 108.800 0.052 0.000 2.347 219 G HA2 0.063 4.023 3.960 0.000 0.000 0.303 219 G HA3 0.063 4.023 3.960 0.000 0.000 0.303 219 G C -1.841 173.075 174.900 0.026 0.000 1.481 219 G CA -1.028 44.091 45.100 0.033 0.000 0.914 219 G HN 0.489 nan 8.290 nan 0.000 0.638 220 D N 0.258 120.668 120.400 0.017 0.000 2.479 220 D HA 0.513 5.153 4.640 0.000 0.000 0.218 220 D C 1.281 177.589 176.300 0.013 0.000 1.131 220 D CA 1.597 55.606 54.000 0.015 0.000 0.916 220 D CB 0.425 41.232 40.800 0.012 0.000 1.022 220 D HN 1.495 nan 8.370 nan 0.000 0.515 221 G N 3.440 112.249 108.800 0.015 0.000 2.990 221 G HA2 -0.342 3.618 3.960 0.000 0.000 0.225 221 G HA3 -0.342 3.618 3.960 0.000 0.000 0.225 221 G C 0.327 175.233 174.900 0.010 0.000 1.304 221 G CA 0.626 45.734 45.100 0.013 0.000 0.816 221 G HN 0.609 nan 8.290 nan 0.000 0.528 222 R N 0.138 120.640 120.500 0.004 0.000 2.832 222 R HA 0.840 5.180 4.340 0.000 0.000 0.271 222 R C -0.050 176.242 176.300 -0.014 0.000 0.996 222 R CA -0.600 55.495 56.100 -0.008 0.000 0.977 222 R CB 1.237 31.532 30.300 -0.009 0.000 1.168 222 R HN 0.774 nan 8.270 nan 0.000 0.482 223 V N 1.203 121.094 119.914 -0.038 0.000 2.740 223 V HA 0.040 4.160 4.120 0.000 0.000 0.303 223 V C -0.050 176.037 176.094 -0.012 0.000 1.054 223 V CA 0.651 62.934 62.300 -0.028 0.000 1.106 223 V CB 1.053 32.824 31.823 -0.087 0.000 0.957 223 V HN 0.894 nan 8.190 nan 0.000 0.486 224 Q N 3.307 123.118 119.800 0.019 0.000 2.215 224 Q HA 0.369 4.710 4.340 0.000 0.000 0.257 224 Q C -0.409 175.615 176.000 0.039 0.000 0.792 224 Q CA -0.074 55.740 55.803 0.019 0.000 0.958 224 Q CB 0.922 29.670 28.738 0.017 0.000 1.158 224 Q HN 0.520 nan 8.270 nan 0.000 0.490 225 K N 0.581 121.022 120.400 0.068 0.000 2.527 225 K HA 0.498 4.818 4.320 0.000 0.000 0.260 225 K C -1.482 175.200 176.600 0.137 0.000 0.937 225 K CA -0.591 55.746 56.287 0.083 0.000 0.826 225 K CB 2.852 35.384 32.500 0.053 0.000 1.359 225 K HN -0.197 nan 8.250 nan 0.000 0.434 226 V N 2.259 122.267 119.914 0.156 0.000 2.409 226 V HA 0.390 4.510 4.120 0.000 0.000 0.291 226 V C -0.336 175.833 176.094 0.126 0.000 1.020 226 V CA -0.966 61.430 62.300 0.161 0.000 0.848 226 V CB 1.724 33.656 31.823 0.182 0.000 0.990 226 V HN 0.541 nan 8.190 nan 0.000 0.430 227 V N 2.856 122.792 119.914 0.036 0.000 2.513 227 V HA 0.944 5.064 4.120 0.000 0.000 0.299 227 V C 0.071 176.172 176.094 0.011 0.000 1.035 227 V CA -0.014 62.300 62.300 0.022 0.000 0.889 227 V CB 1.736 33.551 31.823 -0.014 0.000 0.988 227 V HN 0.936 nan 8.190 nan 0.000 0.440 228 T N 0.673 115.255 114.554 0.047 0.000 2.870 228 T HA 0.409 4.759 4.350 0.000 0.000 0.277 228 T C 0.809 175.515 174.700 0.010 0.000 1.000 228 T CA 0.203 62.328 62.100 0.041 0.000 0.982 228 T CB 1.505 70.445 68.868 0.119 0.000 1.249 228 T HN 0.848 nan 8.240 nan 0.000 0.589 229 D N -0.058 120.346 120.400 0.007 0.000 2.218 229 D HA -0.103 4.537 4.640 0.000 0.000 0.204 229 D C 1.241 177.540 176.300 -0.002 0.000 0.976 229 D CA 0.985 54.983 54.000 -0.002 0.000 0.853 229 D CB -0.024 40.775 40.800 -0.003 0.000 0.939 229 D HN 0.468 nan 8.370 nan 0.000 0.481 230 K N -0.755 119.652 120.400 0.011 0.000 2.367 230 K HA 0.199 4.519 4.320 0.000 0.000 0.195 230 K C 0.607 177.187 176.600 -0.033 0.000 1.060 230 K CA -0.166 56.122 56.287 0.002 0.000 1.022 230 K CB 0.921 33.437 32.500 0.026 0.000 0.894 230 K HN 0.102 nan 8.250 nan 0.000 0.540 231 N N -0.571 118.095 118.700 -0.057 0.000 3.227 231 N HA 0.365 5.105 4.740 0.000 0.000 0.241 231 N C -1.983 173.349 175.510 -0.295 0.000 1.480 231 N CA -0.319 52.599 53.050 -0.220 0.000 0.886 231 N CB 2.184 40.463 38.487 -0.348 0.000 1.406 231 N HN -0.045 nan 8.380 nan 0.000 0.514 232 A N 1.077 123.620 122.820 -0.461 0.000 2.393 232 A HA 0.746 5.066 4.320 0.000 0.000 0.306 232 A C -1.974 175.317 177.584 -0.489 0.000 1.050 232 A CA -0.343 51.513 52.037 -0.302 0.000 0.724 232 A CB 0.785 19.695 19.000 -0.149 0.000 1.248 232 A HN 0.512 nan 8.150 nan 0.000 0.424 233 Y N 1.195 121.492 120.300 -0.005 0.000 2.391 233 Y HA 0.313 4.863 4.550 0.000 0.000 0.341 233 Y C -0.135 175.765 175.900 -0.001 0.000 0.965 233 Y CA -0.832 57.265 58.100 -0.004 0.000 1.067 233 Y CB 1.707 40.163 38.460 -0.005 0.000 1.199 233 Y HN 0.622 nan 8.280 nan 0.000 0.450 234 D N 2.420 122.889 120.400 0.115 0.000 2.414 234 D HA 0.424 5.064 4.640 0.000 0.000 0.242 234 D C -0.465 175.876 176.300 0.069 0.000 1.129 234 D CA 0.545 54.586 54.000 0.068 0.000 0.885 234 D CB 1.345 42.168 40.800 0.039 0.000 1.198 234 D HN 0.651 nan 8.370 nan 0.000 0.437 235 A N 1.907 124.749 122.820 0.037 0.000 2.437 235 A HA 0.303 4.623 4.320 0.000 0.000 0.293 235 A C -0.081 177.483 177.584 -0.034 0.000 1.038 235 A CA -0.706 51.331 52.037 0.000 0.000 0.708 235 A CB 1.389 20.400 19.000 0.018 0.000 1.251 235 A HN 0.352 nan 8.150 nan 0.000 0.409 236 D N 0.952 121.311 120.400 -0.069 0.000 2.366 236 D HA 0.173 4.813 4.640 0.000 0.000 0.205 236 D C 0.042 176.249 176.300 -0.155 0.000 1.022 236 D CA 0.749 54.697 54.000 -0.087 0.000 0.868 236 D CB 0.801 41.559 40.800 -0.071 0.000 0.953 236 D HN 0.374 nan 8.370 nan 0.000 0.514 237 L N 0.953 122.050 121.223 -0.210 0.000 2.505 237 L HA 0.336 4.676 4.340 0.000 0.000 0.259 237 L C -1.762 174.935 176.870 -0.288 0.000 0.952 237 L CA -0.566 54.074 54.840 -0.332 0.000 0.840 237 L CB 2.666 44.452 42.059 -0.454 0.000 1.358 237 L HN -0.374 nan 8.230 nan 0.000 0.409 238 V N 4.140 123.886 119.914 -0.279 0.000 2.604 238 V HA 0.535 4.655 4.120 0.000 0.000 0.305 238 V C -0.375 175.603 176.094 -0.193 0.000 1.043 238 V CA -0.608 61.581 62.300 -0.186 0.000 0.888 238 V CB 2.301 34.055 31.823 -0.115 0.000 0.995 238 V HN 0.468 nan 8.190 nan 0.000 0.429 239 V N 5.129 124.954 119.914 -0.148 0.000 2.409 239 V HA 0.436 4.556 4.120 0.000 0.000 0.291 239 V C -0.239 175.822 176.094 -0.056 0.000 1.020 239 V CA -0.621 61.619 62.300 -0.099 0.000 0.848 239 V CB 1.918 33.700 31.823 -0.070 0.000 0.990 239 V HN 0.603 nan 8.190 nan 0.000 0.430 240 V N 4.353 124.232 119.914 -0.058 0.000 2.350 240 V HA 0.681 4.801 4.120 0.000 0.000 0.276 240 V C 0.600 176.685 176.094 -0.014 0.000 1.028 240 V CA -0.011 62.285 62.300 -0.006 0.000 0.860 240 V CB 1.328 33.169 31.823 0.030 0.000 0.990 240 V HN 0.995 nan 8.190 nan 0.000 0.453 241 A N 4.262 127.084 122.820 0.004 0.000 3.308 241 A HA 0.485 4.805 4.320 0.000 0.000 0.275 241 A C 0.615 178.201 177.584 0.003 0.000 0.950 241 A CA -0.073 51.972 52.037 0.014 0.000 0.987 241 A CB 0.868 19.886 19.000 0.030 0.000 1.146 241 A HN 0.551 nan 8.150 nan 0.000 0.488 242 V N -0.238 119.666 119.914 -0.017 0.000 2.649 242 V HA 0.375 4.495 4.120 0.000 0.000 0.248 242 V C 1.438 177.439 176.094 -0.154 0.000 1.054 242 V CA 2.169 64.407 62.300 -0.103 0.000 1.073 242 V CB 0.409 32.151 31.823 -0.136 0.000 0.699 242 V HN 1.049 nan 8.190 nan 0.000 0.463 243 G N -1.574 107.179 108.800 -0.077 0.000 2.360 243 G HA2 0.408 4.368 3.960 0.000 0.000 0.276 243 G HA3 0.408 4.368 3.960 0.000 0.000 0.276 243 G C -1.930 173.032 174.900 0.104 0.000 1.256 243 G CA 0.299 45.371 45.100 -0.047 0.000 0.890 243 G HN 0.064 nan 8.290 nan 0.000 0.486 244 V N 0.058 120.061 119.914 0.148 0.000 3.012 244 V HA 0.756 4.876 4.120 0.000 0.000 0.307 244 V C -0.865 175.360 176.094 0.218 0.000 1.166 244 V CA -0.841 61.569 62.300 0.183 0.000 0.974 244 V CB 2.199 34.092 31.823 0.117 0.000 1.040 244 V HN 0.801 nan 8.190 nan 0.000 0.428 245 R N 5.235 125.849 120.500 0.190 0.000 2.514 245 R HA 0.510 4.850 4.340 0.000 0.000 0.301 245 R C -2.622 173.747 176.300 0.114 0.000 0.962 245 R CA -1.866 54.321 56.100 0.146 0.000 0.882 245 R CB 1.992 32.340 30.300 0.080 0.000 1.143 245 R HN 0.475 nan 8.270 nan 0.000 0.452 246 P HA -0.124 nan 4.420 nan 0.000 0.265 246 P C -0.886 176.487 177.300 0.122 0.000 1.193 246 P CA 0.201 63.362 63.100 0.101 0.000 0.765 246 P CB 0.507 32.255 31.700 0.080 0.000 0.823 247 N N 2.602 121.399 118.700 0.160 0.000 3.050 247 N HA 0.037 4.777 4.740 0.000 0.000 0.289 247 N C 0.182 175.892 175.510 0.333 0.000 1.209 247 N CA -0.072 53.116 53.050 0.231 0.000 1.154 247 N CB -0.066 38.556 38.487 0.224 0.000 1.444 247 N HN 0.386 nan 8.380 nan 0.000 0.529 248 T N -2.522 112.148 114.554 0.193 0.000 3.144 248 T HA 0.245 4.595 4.350 0.000 0.000 0.290 248 T C 1.533 176.195 174.700 -0.065 0.000 0.966 248 T CA 0.021 62.115 62.100 -0.010 0.000 0.907 248 T CB 0.422 69.260 68.868 -0.050 0.000 1.152 248 T HN 0.193 nan 8.240 nan 0.000 0.532 249 A N 2.283 125.173 122.820 0.116 0.000 1.933 249 A HA -0.006 4.315 4.320 0.000 0.000 0.218 249 A C 2.067 179.705 177.584 0.089 0.000 1.175 249 A CA 1.401 53.487 52.037 0.083 0.000 0.628 249 A CB -1.292 17.776 19.000 0.114 0.000 0.814 249 A HN 0.885 nan 8.150 nan 0.000 0.444 250 W N -0.444 120.855 121.300 -0.003 0.000 2.632 250 W HA 0.070 4.730 4.660 0.000 0.000 0.248 250 W C 0.620 177.134 176.519 -0.008 0.000 1.259 250 W CA 0.558 57.900 57.345 -0.006 0.000 1.288 250 W CB -0.924 28.532 29.460 -0.006 0.000 1.136 250 W HN 0.274 nan 8.180 nan 0.000 0.640 251 L N 0.541 121.430 121.223 -0.556 0.000 2.664 251 L HA 0.215 4.555 4.340 0.000 0.000 0.233 251 L C 1.259 177.961 176.870 -0.279 0.000 1.113 251 L CA -0.029 54.458 54.840 -0.588 0.000 0.896 251 L CB -0.314 41.289 42.059 -0.760 0.000 1.163 251 L HN -0.327 nan 8.230 nan 0.000 0.497 252 K N 0.684 120.984 120.400 -0.166 0.000 2.451 252 K HA 0.216 4.537 4.320 0.000 0.000 0.280 252 K C 1.106 177.657 176.600 -0.081 0.000 1.020 252 K CA 0.969 57.195 56.287 -0.101 0.000 1.008 252 K CB 0.507 32.975 32.500 -0.054 0.000 0.917 252 K HN 0.210 nan 8.250 nan 0.000 0.478 253 G N 2.430 111.183 108.800 -0.078 0.000 2.241 253 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 253 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 253 G C 0.909 175.766 174.900 -0.073 0.000 0.998 253 G CA 0.597 45.660 45.100 -0.061 0.000 0.621 253 G HN 0.647 nan 8.290 nan 0.000 0.519 254 T N 0.224 114.714 114.554 -0.106 0.000 3.021 254 T HA 0.506 4.856 4.350 0.000 0.000 0.245 254 T C 0.907 175.533 174.700 -0.124 0.000 1.028 254 T CA 0.978 63.011 62.100 -0.111 0.000 1.139 254 T CB 0.265 69.045 68.868 -0.145 0.000 0.884 254 T HN 0.319 nan 8.240 nan 0.000 0.457 255 L N 1.051 122.181 121.223 -0.155 0.000 2.354 255 L HA 0.500 4.840 4.340 0.000 0.000 0.264 255 L C -0.456 176.330 176.870 -0.140 0.000 1.008 255 L CA -1.034 53.716 54.840 -0.150 0.000 0.819 255 L CB 2.404 44.355 42.059 -0.179 0.000 1.339 255 L HN 0.010 nan 8.230 nan 0.000 0.420 256 E N 2.161 122.280 120.200 -0.134 0.000 2.324 256 E HA 0.348 4.698 4.350 0.000 0.000 0.271 256 E C -1.068 175.426 176.600 -0.176 0.000 1.028 256 E CA -0.028 56.285 56.400 -0.144 0.000 0.890 256 E CB 0.884 30.495 29.700 -0.148 0.000 1.004 256 E HN 0.283 nan 8.360 nan 0.000 0.431 257 L N 2.894 124.021 121.223 -0.161 0.000 2.322 257 L HA 0.403 4.743 4.340 0.000 0.000 0.269 257 L C 0.427 177.198 176.870 -0.165 0.000 1.012 257 L CA -1.068 53.688 54.840 -0.140 0.000 0.815 257 L CB 1.262 43.273 42.059 -0.080 0.000 1.295 257 L HN 0.504 nan 8.230 nan 0.000 0.438 258 H N 0.860 119.910 119.070 -0.032 0.000 2.546 258 H HA 0.134 4.690 4.556 0.000 0.000 0.365 258 H C -1.631 173.686 175.328 -0.018 0.000 1.220 258 H CA -1.482 54.553 56.048 -0.023 0.000 1.386 258 H CB 1.233 30.983 29.762 -0.020 0.000 1.510 258 H HN 0.312 nan 8.280 nan 0.000 0.591 259 P HA -0.155 nan 4.420 nan 0.000 0.217 259 P C 0.829 178.161 177.300 0.054 0.000 1.148 259 P CA 1.415 64.551 63.100 0.061 0.000 0.828 259 P CB 0.219 31.949 31.700 0.050 0.000 0.783 260 N N -1.631 117.108 118.700 0.066 0.000 2.383 260 N HA 0.095 4.835 4.740 0.000 0.000 0.192 260 N C 1.202 176.745 175.510 0.056 0.000 1.141 260 N CA 0.739 53.819 53.050 0.051 0.000 0.851 260 N CB -0.829 37.678 38.487 0.033 0.000 0.976 260 N HN 0.182 nan 8.380 nan 0.000 0.465 261 G N -0.836 107.999 108.800 0.059 0.000 2.195 261 G HA2 -0.237 3.723 3.960 0.000 0.000 0.246 261 G HA3 -0.237 3.723 3.960 0.000 0.000 0.246 261 G C -0.431 174.500 174.900 0.052 0.000 0.984 261 G CA 0.046 45.172 45.100 0.042 0.000 0.633 261 G HN 0.290 nan 8.290 nan 0.000 0.525 262 L N 1.472 122.750 121.223 0.093 0.000 2.426 262 L HA 0.505 4.845 4.340 0.000 0.000 0.271 262 L C 1.230 178.184 176.870 0.140 0.000 1.169 262 L CA -0.470 54.437 54.840 0.111 0.000 0.836 262 L CB 0.758 42.873 42.059 0.094 0.000 1.112 262 L HN 0.228 nan 8.230 nan 0.000 0.465 263 I N 3.798 124.410 120.570 0.070 0.000 2.588 263 I HA 0.036 4.206 4.170 0.000 0.000 0.283 263 I C 0.645 176.778 176.117 0.027 0.000 1.119 263 I CA -0.238 61.062 61.300 0.000 0.000 1.419 263 I CB 0.099 38.083 38.000 -0.027 0.000 1.394 263 I HN 0.438 nan 8.210 nan 0.000 0.562 264 K N 5.376 125.700 120.400 -0.127 0.000 2.339 264 K HA 0.298 4.618 4.320 0.000 0.000 0.286 264 K C -0.095 176.478 176.600 -0.045 0.000 1.050 264 K CA -0.172 56.025 56.287 -0.150 0.000 0.956 264 K CB 0.749 33.059 32.500 -0.318 0.000 0.990 264 K HN 0.720 nan 8.250 nan 0.000 0.475 265 T N -0.855 113.712 114.554 0.021 0.000 2.896 265 T HA 0.328 4.678 4.350 0.000 0.000 0.297 265 T C -0.553 174.164 174.700 0.029 0.000 1.108 265 T CA -1.144 60.962 62.100 0.010 0.000 1.004 265 T CB 1.692 70.569 68.868 0.016 0.000 1.159 265 T HN 0.545 nan 8.240 nan 0.000 0.499 266 D N -0.342 120.084 120.400 0.042 0.000 2.567 266 D HA 0.200 4.840 4.640 0.000 0.000 0.275 266 D C 1.273 177.582 176.300 0.015 0.000 1.195 266 D CA -0.744 53.286 54.000 0.050 0.000 1.087 266 D CB 0.330 41.196 40.800 0.109 0.000 1.165 266 D HN 0.677 nan 8.370 nan 0.000 0.609 267 E N -0.712 119.440 120.200 -0.081 0.000 2.478 267 E HA -0.184 4.166 4.350 0.000 0.000 0.198 267 E C 0.460 176.910 176.600 -0.250 0.000 1.046 267 E CA 0.800 57.079 56.400 -0.201 0.000 0.870 267 E CB -0.524 28.974 29.700 -0.336 0.000 0.818 267 E HN 0.582 nan 8.360 nan 0.000 0.527 268 Y N 0.223 120.625 120.300 0.170 0.000 2.524 268 Y HA 0.276 4.826 4.550 0.000 0.000 0.266 268 Y C 0.842 176.919 175.900 0.294 0.000 1.180 268 Y CA -0.209 58.040 58.100 0.248 0.000 1.244 268 Y CB 0.350 38.949 38.460 0.231 0.000 1.125 268 Y HN -0.176 nan 8.280 nan 0.000 0.524 269 M N -1.375 118.396 119.600 0.286 0.000 2.943 269 M HA -0.281 4.199 4.480 0.000 0.000 0.198 269 M C -0.237 176.198 176.300 0.225 0.000 0.606 269 M CA 0.759 56.210 55.300 0.252 0.000 0.744 269 M CB -2.166 30.632 32.600 0.329 0.000 2.671 269 M HN 0.276 nan 8.290 nan 0.000 0.342 270 R N 1.211 121.771 120.500 0.101 0.000 2.543 270 R HA 0.444 4.784 4.340 0.000 0.000 0.277 270 R C 1.340 177.546 176.300 -0.157 0.000 1.074 270 R CA 0.675 56.635 56.100 -0.233 0.000 1.076 270 R CB 0.674 30.858 30.300 -0.193 0.000 0.993 270 R HN 0.452 nan 8.270 nan 0.000 0.459 271 T N -1.737 112.681 114.554 -0.226 0.000 2.865 271 T HA 0.058 4.408 4.350 0.000 0.000 0.302 271 T C 1.429 176.046 174.700 -0.138 0.000 1.078 271 T CA -0.172 61.840 62.100 -0.147 0.000 0.942 271 T CB 0.825 69.604 68.868 -0.149 0.000 1.387 271 T HN 0.546 nan 8.240 nan 0.000 0.557 272 S N -0.708 114.920 115.700 -0.121 0.000 2.474 272 S HA 0.029 4.499 4.470 0.000 0.000 0.235 272 S C 0.408 174.947 174.600 -0.102 0.000 0.997 272 S CA 0.152 58.290 58.200 -0.103 0.000 0.949 272 S CB -0.452 62.688 63.200 -0.100 0.000 0.766 272 S HN 0.679 nan 8.310 nan 0.000 0.517 273 E N 2.195 122.321 120.200 -0.123 0.000 2.191 273 E HA 0.499 4.849 4.350 0.000 0.000 0.274 273 E C -2.976 173.541 176.600 -0.139 0.000 0.948 273 E CA -2.950 53.383 56.400 -0.112 0.000 0.802 273 E CB 0.953 30.589 29.700 -0.107 0.000 1.137 273 E HN 0.136 nan 8.360 nan 0.000 0.397 274 P HA 0.089 nan 4.420 nan 0.000 0.271 274 P C -0.523 176.723 177.300 -0.091 0.000 1.216 274 P CA 0.151 63.205 63.100 -0.078 0.000 0.771 274 P CB 0.380 32.087 31.700 0.012 0.000 0.864 275 D N -1.207 119.144 120.400 -0.081 0.000 3.076 275 D HA -0.138 4.502 4.640 0.000 0.000 0.218 275 D C -0.203 176.111 176.300 0.023 0.000 1.156 275 D CA 0.885 54.926 54.000 0.068 0.000 0.921 275 D CB -1.483 39.469 40.800 0.252 0.000 1.113 275 D HN 0.322 nan 8.370 nan 0.000 0.418 276 V N -0.475 119.305 119.914 -0.223 0.000 2.531 276 V HA 0.685 4.805 4.120 0.000 0.000 0.301 276 V C -0.909 174.977 176.094 -0.347 0.000 1.034 276 V CA -0.766 61.443 62.300 -0.152 0.000 0.865 276 V CB 1.481 33.222 31.823 -0.137 0.000 0.995 276 V HN -0.058 nan 8.190 nan 0.000 0.424 277 F N 4.710 124.642 119.950 -0.029 0.000 2.492 277 F HA 0.930 5.457 4.527 0.000 0.000 0.327 277 F C 0.540 176.340 175.800 -0.000 0.000 1.079 277 F CA -0.032 57.971 58.000 0.004 0.000 0.967 277 F CB 2.262 41.278 39.000 0.027 0.000 1.169 277 F HN 0.834 nan 8.300 nan 0.000 0.472 278 A N 1.820 124.731 122.820 0.152 0.000 2.475 278 A HA 0.904 5.224 4.320 0.000 0.000 0.301 278 A C -1.616 176.024 177.584 0.094 0.000 1.059 278 A CA -0.709 51.386 52.037 0.097 0.000 0.710 278 A CB 1.742 20.761 19.000 0.032 0.000 1.288 278 A HN 0.601 nan 8.150 nan 0.000 0.408 279 V N 0.295 120.262 119.914 0.087 0.000 3.188 279 V HA 0.861 4.981 4.120 0.000 0.000 0.305 279 V C 0.700 176.834 176.094 0.067 0.000 1.232 279 V CA 0.802 63.139 62.300 0.063 0.000 1.043 279 V CB 2.020 33.900 31.823 0.094 0.000 1.068 279 V HN 2.648 nan 8.190 nan 0.000 0.439 280 G N 2.470 111.295 108.800 0.043 0.000 2.568 280 G HA2 -0.161 3.799 3.960 0.000 0.000 0.222 280 G HA3 -0.161 3.799 3.960 0.000 0.000 0.222 280 G C 0.110 175.039 174.900 0.049 0.000 1.321 280 G CA 0.369 45.509 45.100 0.067 0.000 0.893 280 G HN 0.689 nan 8.290 nan 0.000 0.569 281 D N 0.416 120.859 120.400 0.071 0.000 2.228 281 D HA 0.082 4.722 4.640 0.000 0.000 0.203 281 D C 2.506 178.839 176.300 0.055 0.000 0.988 281 D CA 1.992 56.028 54.000 0.059 0.000 0.864 281 D CB -0.436 40.414 40.800 0.083 0.000 0.928 281 D HN 1.016 nan 8.370 nan 0.000 0.469 282 A N -0.014 122.848 122.820 0.069 0.000 2.259 282 A HA 0.207 4.527 4.320 0.000 0.000 0.208 282 A C 0.963 178.575 177.584 0.047 0.000 1.201 282 A CA 0.547 52.624 52.037 0.066 0.000 0.824 282 A CB -0.402 18.649 19.000 0.085 0.000 0.838 282 A HN 0.286 nan 8.150 nan 0.000 0.485 283 T N -3.811 110.760 114.554 0.027 0.000 2.864 283 T HA 0.681 5.031 4.350 0.000 0.000 0.289 283 T C -0.516 174.173 174.700 -0.018 0.000 1.082 283 T CA -0.920 61.189 62.100 0.016 0.000 1.009 283 T CB 0.958 69.826 68.868 -0.001 0.000 1.234 283 T HN -0.117 nan 8.240 nan 0.000 0.526 284 L N 0.939 122.147 121.223 -0.026 0.000 2.375 284 L HA 0.670 5.010 4.340 0.000 0.000 0.268 284 L C -0.041 176.789 176.870 -0.066 0.000 1.058 284 L CA -0.949 53.853 54.840 -0.063 0.000 0.803 284 L CB 1.319 43.329 42.059 -0.083 0.000 1.212 284 L HN 0.800 nan 8.230 nan 0.000 0.451 285 I N 0.937 121.472 120.570 -0.058 0.000 2.769 285 I HA 0.262 4.432 4.170 0.000 0.000 0.298 285 I C -0.108 176.040 176.117 0.050 0.000 1.128 285 I CA -0.849 60.419 61.300 -0.052 0.000 1.031 285 I CB 2.305 40.264 38.000 -0.069 0.000 1.235 285 I HN 0.561 nan 8.210 nan 0.000 0.423 286 K N 5.518 125.986 120.400 0.114 0.000 2.436 286 K HA -0.027 4.293 4.320 0.000 0.000 0.282 286 K C -1.605 175.117 176.600 0.205 0.000 1.044 286 K CA 0.178 56.553 56.287 0.147 0.000 1.028 286 K CB 0.316 32.909 32.500 0.154 0.000 0.919 286 K HN 0.484 nan 8.250 nan 0.000 0.474 287 Y N 5.045 125.355 120.300 0.017 0.000 2.491 287 Y HA 0.194 4.744 4.550 0.000 0.000 0.334 287 Y C 0.331 176.229 175.900 -0.002 0.000 0.969 287 Y CA -0.649 57.455 58.100 0.006 0.000 1.241 287 Y CB 0.459 38.912 38.460 -0.011 0.000 1.105 287 Y HN 0.762 nan 8.280 nan 0.000 0.503 288 N N 5.128 123.717 118.700 -0.185 0.000 2.166 288 N HA -0.124 4.616 4.740 0.000 0.000 0.186 288 N C -1.191 174.124 175.510 -0.324 0.000 1.019 288 N CA 1.170 54.096 53.050 -0.206 0.000 0.856 288 N CB -0.467 37.928 38.487 -0.153 0.000 0.993 288 N HN 0.506 nan 8.380 nan 0.000 0.426 289 P HA -0.134 nan 4.420 nan 0.000 0.217 289 P C 0.293 177.423 177.300 -0.283 0.000 1.148 289 P CA 1.348 64.178 63.100 -0.450 0.000 0.828 289 P CB 0.114 31.444 31.700 -0.617 0.000 0.783 290 A N -2.026 120.631 122.820 -0.272 0.000 2.571 290 A HA 0.252 4.572 4.320 0.000 0.000 0.274 290 A C 0.152 177.737 177.584 0.002 0.000 1.196 290 A CA 0.021 52.034 52.037 -0.039 0.000 0.957 290 A CB -0.631 18.441 19.000 0.121 0.000 1.150 290 A HN 0.010 nan 8.150 nan 0.000 0.539 291 D N -0.260 120.122 120.400 -0.031 0.000 2.686 291 D HA -0.133 4.507 4.640 0.000 0.000 0.235 291 D C 0.192 176.513 176.300 0.035 0.000 1.160 291 D CA 1.733 55.732 54.000 -0.001 0.000 0.645 291 D CB -0.699 40.095 40.800 -0.009 0.000 1.039 291 D HN 0.462 nan 8.370 nan 0.000 0.423 292 T N -1.089 113.514 114.554 0.081 0.000 2.778 292 T HA 0.455 4.805 4.350 0.000 0.000 0.293 292 T C -1.571 173.186 174.700 0.094 0.000 1.144 292 T CA -0.808 61.339 62.100 0.078 0.000 1.010 292 T CB 1.396 70.312 68.868 0.080 0.000 1.325 292 T HN -0.073 nan 8.240 nan 0.000 0.515 293 E N 1.193 121.418 120.200 0.042 0.000 2.166 293 E HA 0.653 5.003 4.350 0.000 0.000 0.275 293 E C -0.999 175.577 176.600 -0.040 0.000 0.941 293 E CA -0.520 55.888 56.400 0.013 0.000 0.784 293 E CB 1.959 31.649 29.700 -0.017 0.000 1.115 293 E HN 0.376 nan 8.360 nan 0.000 0.399 294 V N 2.242 122.112 119.914 -0.074 0.000 3.007 294 V HA 0.255 4.375 4.120 0.000 0.000 0.311 294 V C -0.412 175.592 176.094 -0.149 0.000 1.120 294 V CA -1.120 61.081 62.300 -0.164 0.000 0.980 294 V CB 2.571 34.191 31.823 -0.338 0.000 1.033 294 V HN 0.584 nan 8.190 nan 0.000 0.429 295 N N 2.681 121.289 118.700 -0.153 0.000 2.406 295 N HA 0.471 5.211 4.740 0.000 0.000 0.251 295 N C -1.030 174.404 175.510 -0.126 0.000 1.069 295 N CA -0.018 52.963 53.050 -0.115 0.000 0.947 295 N CB 0.352 38.783 38.487 -0.092 0.000 1.111 295 N HN 0.595 nan 8.380 nan 0.000 0.497 296 I N 2.597 123.106 120.570 -0.101 0.000 2.495 296 I HA 0.302 4.472 4.170 0.000 0.000 0.277 296 I C -0.065 176.020 176.117 -0.054 0.000 1.045 296 I CA -0.967 60.275 61.300 -0.097 0.000 1.135 296 I CB 1.540 39.483 38.000 -0.096 0.000 1.241 296 I HN 0.560 nan 8.210 nan 0.000 0.469 297 A N 8.399 131.193 122.820 -0.044 0.000 2.981 297 A HA 0.550 4.870 4.320 0.000 0.000 0.280 297 A C -0.206 177.355 177.584 -0.038 0.000 1.743 297 A CA 0.241 52.266 52.037 -0.021 0.000 1.430 297 A CB -0.483 18.517 19.000 -0.001 0.000 1.085 297 A HN 0.669 nan 8.150 nan 0.000 0.597 298 L N 0.549 121.744 121.223 -0.048 0.000 2.370 298 L HA 0.494 4.834 4.340 0.000 0.000 0.266 298 L C 1.474 178.281 176.870 -0.105 0.000 1.002 298 L CA -0.707 54.082 54.840 -0.086 0.000 0.818 298 L CB 1.957 43.969 42.059 -0.078 0.000 1.325 298 L HN 0.515 nan 8.230 nan 0.000 0.418 299 A N 0.892 123.589 122.820 -0.205 0.000 1.948 299 A HA -0.195 4.125 4.320 0.000 0.000 0.220 299 A C 2.110 179.529 177.584 -0.275 0.000 1.177 299 A CA 2.539 54.312 52.037 -0.440 0.000 0.636 299 A CB -0.892 17.578 19.000 -0.884 0.000 0.815 299 A HN 0.921 nan 8.150 nan 0.000 0.449 300 T N -1.231 113.228 114.554 -0.158 0.000 2.746 300 T HA -0.191 4.159 4.350 0.000 0.000 0.267 300 T C 1.678 176.386 174.700 0.013 0.000 1.039 300 T CA 1.485 63.550 62.100 -0.058 0.000 1.142 300 T CB -0.598 68.252 68.868 -0.030 0.000 0.866 300 T HN 0.435 nan 8.240 nan 0.000 0.444 301 N N 2.413 121.120 118.700 0.011 0.000 2.084 301 N HA 0.065 4.805 4.740 0.000 0.000 0.190 301 N C 2.319 177.843 175.510 0.023 0.000 1.030 301 N CA 1.649 54.724 53.050 0.041 0.000 0.849 301 N CB -1.004 37.488 38.487 0.009 0.000 1.012 301 N HN 0.597 nan 8.380 nan 0.000 0.423 302 A N 1.467 124.299 122.820 0.020 0.000 1.933 302 A HA -0.122 4.198 4.320 0.000 0.000 0.218 302 A C 2.248 179.895 177.584 0.104 0.000 1.175 302 A CA 1.248 53.323 52.037 0.064 0.000 0.628 302 A CB -0.423 18.649 19.000 0.119 0.000 0.814 302 A HN 0.244 nan 8.150 nan 0.000 0.444 303 R N -0.330 120.233 120.500 0.106 0.000 2.081 303 R HA -0.109 4.231 4.340 0.000 0.000 0.235 303 R C 2.207 178.597 176.300 0.149 0.000 1.131 303 R CA 1.746 57.924 56.100 0.129 0.000 0.960 303 R CB -0.265 30.095 30.300 0.100 0.000 0.856 303 R HN 0.510 nan 8.270 nan 0.000 0.436 304 K N 0.451 120.964 120.400 0.188 0.000 2.062 304 K HA -0.127 4.193 4.320 0.000 0.000 0.205 304 K C 2.223 179.067 176.600 0.408 0.000 1.051 304 K CA 1.169 57.662 56.287 0.343 0.000 0.941 304 K CB 0.010 32.764 32.500 0.424 0.000 0.719 304 K HN 0.218 nan 8.250 nan 0.000 0.440 305 Q N -0.027 119.851 119.800 0.130 0.000 2.084 305 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 305 Q C 2.281 178.358 176.000 0.128 0.000 0.978 305 Q CA 1.422 57.204 55.803 -0.035 0.000 0.844 305 Q CB -0.258 28.359 28.738 -0.202 0.000 0.898 305 Q HN 0.470 nan 8.270 nan 0.000 0.426 306 G N 1.254 110.125 108.800 0.119 0.000 2.491 306 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 306 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 306 G C 1.398 176.345 174.900 0.078 0.000 1.180 306 G CA 0.690 45.848 45.100 0.096 0.000 0.774 306 G HN 0.204 nan 8.290 nan 0.000 0.562 307 R N -0.812 119.755 120.500 0.111 0.000 2.092 307 R HA 0.018 4.358 4.340 0.000 0.000 0.231 307 R C 2.370 178.688 176.300 0.031 0.000 1.119 307 R CA 0.987 57.113 56.100 0.043 0.000 0.970 307 R CB -0.506 29.822 30.300 0.046 0.000 0.864 307 R HN 0.410 nan 8.270 nan 0.000 0.440 308 F N 0.826 120.837 119.950 0.103 0.000 2.407 308 F HA -0.038 4.489 4.527 0.000 0.000 0.299 308 F C 2.448 178.298 175.800 0.085 0.000 1.097 308 F CA 0.884 58.971 58.000 0.145 0.000 1.422 308 F CB -0.236 38.949 39.000 0.308 0.000 1.067 308 F HN 0.050 nan 8.300 nan 0.000 0.539 309 A N -0.317 122.596 122.820 0.155 0.000 1.873 309 A HA -0.122 4.198 4.320 0.000 0.000 0.215 309 A C 2.331 179.734 177.584 -0.301 0.000 1.186 309 A CA 1.862 53.883 52.037 -0.027 0.000 0.616 309 A CB -1.145 17.847 19.000 -0.013 0.000 0.823 309 A HN 0.135 nan 8.150 nan 0.000 0.442 310 V N 0.312 120.110 119.914 -0.195 0.000 2.407 310 V HA -0.270 3.850 4.120 0.000 0.000 0.248 310 V C 2.360 178.380 176.094 -0.124 0.000 1.055 310 V CA 2.289 64.477 62.300 -0.187 0.000 1.049 310 V CB -0.736 31.024 31.823 -0.104 0.000 0.662 310 V HN 0.540 nan 8.190 nan 0.000 0.455 311 K N 0.373 120.699 120.400 -0.124 0.000 2.211 311 K HA -0.154 4.166 4.320 0.000 0.000 0.204 311 K C 1.233 177.822 176.600 -0.019 0.000 1.047 311 K CA 1.760 57.980 56.287 -0.112 0.000 0.935 311 K CB -0.252 32.098 32.500 -0.250 0.000 0.728 311 K HN 0.545 nan 8.250 nan 0.000 0.452 312 N N 0.185 118.890 118.700 0.008 0.000 2.251 312 N HA 0.043 4.783 4.740 0.000 0.000 0.217 312 N C 0.713 176.242 175.510 0.033 0.000 1.124 312 N CA -0.239 52.874 53.050 0.105 0.000 0.843 312 N CB 0.387 39.074 38.487 0.333 0.000 1.024 312 N HN -0.055 nan 8.380 nan 0.000 0.501 313 L N 1.007 122.134 121.223 -0.161 0.000 2.042 313 L HA -0.132 4.208 4.340 0.000 0.000 0.210 313 L C 1.683 178.586 176.870 0.055 0.000 1.076 313 L CA 1.922 56.617 54.840 -0.242 0.000 0.749 313 L CB -0.007 41.901 42.059 -0.252 0.000 0.893 313 L HN 0.254 nan 8.230 nan 0.000 0.432 314 E N -1.899 118.340 120.200 0.065 0.000 2.290 314 E HA 0.131 4.481 4.350 0.000 0.000 0.197 314 E C 0.135 176.781 176.600 0.078 0.000 0.948 314 E CA 0.126 56.576 56.400 0.082 0.000 0.895 314 E CB 0.662 30.405 29.700 0.072 0.000 0.865 314 E HN 0.423 nan 8.360 nan 0.000 0.486 315 E N 0.865 121.101 120.200 0.059 0.000 2.331 315 E HA 0.194 4.544 4.350 0.000 0.000 0.275 315 E C -2.710 173.866 176.600 -0.040 0.000 0.895 315 E CA -2.248 54.157 56.400 0.008 0.000 0.753 315 E CB 2.695 32.394 29.700 -0.002 0.000 1.216 315 E HN -0.132 nan 8.360 nan 0.000 0.434 316 P HA 0.013 nan 4.420 nan 0.000 0.263 316 P C 0.041 177.109 177.300 -0.386 0.000 1.601 316 P CA 0.350 63.076 63.100 -0.624 0.000 1.161 316 P CB 0.403 31.474 31.700 -1.049 0.000 1.730 317 V N 2.700 122.593 119.914 -0.034 0.000 3.556 317 V HA 0.231 4.351 4.120 0.000 0.000 0.287 317 V C 0.541 176.782 176.094 0.246 0.000 1.422 317 V CA 0.613 62.970 62.300 0.094 0.000 1.038 317 V CB -0.070 31.782 31.823 0.047 0.000 0.850 317 V HN 0.218 nan 8.190 nan 0.000 0.437 318 K N 2.235 122.895 120.400 0.433 0.000 2.803 318 K HA 0.377 4.697 4.320 0.000 0.000 0.229 318 K C -2.900 174.024 176.600 0.541 0.000 1.084 318 K CA -1.670 54.866 56.287 0.415 0.000 1.063 318 K CB 1.689 34.346 32.500 0.262 0.000 1.254 318 K HN 0.083 nan 8.250 nan 0.000 0.551 319 P HA -0.036 nan 4.420 nan 0.000 0.269 319 P C -0.374 176.927 177.300 0.002 0.000 1.209 319 P CA -0.318 62.746 63.100 -0.060 0.000 0.776 319 P CB 0.452 32.056 31.700 -0.160 0.000 0.876 320 F N 5.850 125.628 119.950 -0.286 0.000 2.543 320 F HA 0.097 4.624 4.527 0.000 0.000 0.375 320 F C -0.883 174.688 175.800 -0.382 0.000 1.075 320 F CA -1.708 55.958 58.000 -0.558 0.000 1.225 320 F CB 0.167 38.917 39.000 -0.416 0.000 1.099 320 F HN 0.300 nan 8.300 nan 0.000 0.561 321 P HA 0.113 nan 4.420 nan 0.000 0.226 321 P C 0.263 177.265 177.300 -0.495 0.000 1.153 321 P CA 1.234 63.968 63.100 -0.611 0.000 0.777 321 P CB -0.088 31.296 31.700 -0.527 0.000 0.794 322 G N -0.480 107.941 108.800 -0.631 0.000 2.699 322 G HA2 0.098 4.058 3.960 0.000 0.000 0.686 322 G HA3 0.098 4.058 3.960 0.000 0.000 0.686 322 G C -0.712 174.127 174.900 -0.102 0.000 1.301 322 G CA -0.472 44.554 45.100 -0.123 0.000 0.816 322 G HN 0.412 nan 8.290 nan 0.000 0.595 323 V N -2.563 117.400 119.914 0.082 0.000 3.158 323 V HA 0.923 5.043 4.120 0.000 0.000 0.311 323 V C 0.600 176.741 176.094 0.079 0.000 1.181 323 V CA -0.441 61.910 62.300 0.085 0.000 1.054 323 V CB 1.884 33.811 31.823 0.173 0.000 1.085 323 V HN 0.842 nan 8.190 nan 0.000 0.446 324 Q N 0.709 120.552 119.800 0.072 0.000 2.217 324 Q HA 0.476 4.816 4.340 0.000 0.000 0.217 324 Q C 1.292 177.424 176.000 0.221 0.000 0.844 324 Q CA 0.928 56.754 55.803 0.039 0.000 0.957 324 Q CB 1.039 29.771 28.738 -0.009 0.000 1.127 324 Q HN 1.795 nan 8.270 nan 0.000 0.503 325 G N 0.303 109.240 108.800 0.228 0.000 2.137 325 G HA2 -0.254 3.706 3.960 0.000 0.000 0.237 325 G HA3 -0.254 3.706 3.960 0.000 0.000 0.237 325 G C -0.132 174.844 174.900 0.127 0.000 1.002 325 G CA 0.223 45.436 45.100 0.189 0.000 0.702 325 G HN 0.214 nan 8.290 nan 0.000 0.515 326 S N 0.457 116.214 115.700 0.095 0.000 2.537 326 S HA 0.554 5.024 4.470 0.000 0.000 0.286 326 S C 0.613 175.253 174.600 0.066 0.000 1.299 326 S CA 0.574 58.820 58.200 0.076 0.000 1.067 326 S CB 1.269 64.500 63.200 0.051 0.000 0.864 326 S HN 1.670 nan 8.310 nan 0.000 0.494 327 S N 1.383 117.137 115.700 0.090 0.000 2.618 327 S HA 0.939 5.409 4.470 0.000 0.000 0.277 327 S C -0.451 174.167 174.600 0.029 0.000 1.138 327 S CA -0.786 57.453 58.200 0.065 0.000 0.844 327 S CB 2.058 65.334 63.200 0.125 0.000 1.127 327 S HN 0.994 nan 8.310 nan 0.000 0.474 328 G N -0.280 108.484 108.800 -0.060 0.000 2.720 328 G HA2 0.702 4.662 3.960 0.000 0.000 0.295 328 G HA3 0.702 4.662 3.960 0.000 0.000 0.295 328 G C -2.122 172.512 174.900 -0.443 0.000 1.437 328 G CA -0.680 44.240 45.100 -0.299 0.000 0.886 328 G HN 1.240 nan 8.290 nan 0.000 0.509 329 L N 0.044 120.751 121.223 -0.860 0.000 2.724 329 L HA 0.818 5.158 4.340 0.000 0.000 0.258 329 L C -0.800 175.708 176.870 -0.603 0.000 0.967 329 L CA -0.404 53.998 54.840 -0.729 0.000 0.891 329 L CB 1.775 43.270 42.059 -0.940 0.000 1.456 329 L HN 1.366 nan 8.230 nan 0.000 0.416 330 A N 2.702 125.329 122.820 -0.320 0.000 2.305 330 A HA 0.799 5.119 4.320 0.000 0.000 0.322 330 A C -1.242 176.282 177.584 -0.101 0.000 1.187 330 A CA -0.472 51.477 52.037 -0.146 0.000 0.825 330 A CB 1.284 20.217 19.000 -0.111 0.000 1.164 330 A HN 0.640 nan 8.150 nan 0.000 0.498 331 V N 4.053 124.002 119.914 0.059 0.000 2.380 331 V HA 0.458 4.578 4.120 0.000 0.000 0.286 331 V C 0.140 176.369 176.094 0.225 0.000 1.015 331 V CA -0.103 62.238 62.300 0.068 0.000 0.834 331 V CB -0.756 31.183 31.823 0.193 0.000 1.009 331 V HN 1.022 nan 8.190 nan 0.000 0.428 332 F N 1.769 121.751 119.950 0.053 0.000 2.640 332 F HA -0.377 4.150 4.527 0.000 0.000 0.227 332 F C 1.769 177.586 175.800 0.028 0.000 1.481 332 F CA 2.203 60.229 58.000 0.044 0.000 1.964 332 F CB -0.894 38.147 39.000 0.069 0.000 0.564 332 F HN 0.523 nan 8.300 nan 0.000 0.224 333 D N -0.977 119.559 120.400 0.226 0.000 2.317 333 D HA -0.001 4.639 4.640 0.000 0.000 0.211 333 D C 0.052 176.275 176.300 -0.128 0.000 0.966 333 D CA 0.946 54.932 54.000 -0.023 0.000 0.876 333 D CB -0.227 40.470 40.800 -0.172 0.000 0.927 333 D HN 0.214 nan 8.370 nan 0.000 0.519 334 Y N 1.008 121.372 120.300 0.107 0.000 2.304 334 Y HA 0.269 4.819 4.550 0.000 0.000 0.328 334 Y C 0.614 176.570 175.900 0.094 0.000 1.123 334 Y CA -0.286 57.872 58.100 0.097 0.000 1.218 334 Y CB 0.984 39.490 38.460 0.076 0.000 1.207 334 Y HN -0.438 nan 8.280 nan 0.000 0.495 335 K N 4.917 125.450 120.400 0.221 0.000 2.358 335 K HA 0.449 4.769 4.320 0.000 0.000 0.260 335 K C -1.240 175.477 176.600 0.195 0.000 0.956 335 K CA -0.578 55.772 56.287 0.104 0.000 0.834 335 K CB 1.167 33.685 32.500 0.030 0.000 1.102 335 K HN 0.497 nan 8.250 nan 0.000 0.431 336 F N 0.506 120.489 119.950 0.055 0.000 2.598 336 F HA 0.906 5.433 4.527 0.000 0.000 0.327 336 F C -0.980 174.825 175.800 0.009 0.000 1.057 336 F CA -1.225 56.800 58.000 0.042 0.000 0.957 336 F CB 1.494 40.498 39.000 0.005 0.000 1.278 336 F HN 0.474 nan 8.300 nan 0.000 0.484 337 A N 1.249 124.206 122.820 0.228 0.000 2.594 337 A HA 0.833 5.153 4.320 0.000 0.000 0.295 337 A C -1.170 176.504 177.584 0.149 0.000 1.071 337 A CA -0.124 51.978 52.037 0.108 0.000 0.685 337 A CB 1.274 20.293 19.000 0.032 0.000 1.285 337 A HN 1.713 nan 8.150 nan 0.000 0.405 338 S N -0.215 115.566 115.700 0.134 0.000 2.570 338 S HA 0.911 5.381 4.470 0.000 0.000 0.270 338 S C -0.663 173.977 174.600 0.067 0.000 1.149 338 S CA -0.187 58.043 58.200 0.049 0.000 0.837 338 S CB 1.784 64.999 63.200 0.025 0.000 1.124 338 S HN 1.848 nan 8.310 nan 0.000 0.465 339 T N -0.210 114.361 114.554 0.028 0.000 2.853 339 T HA 0.709 5.060 4.350 0.000 0.000 0.311 339 T C 0.425 175.147 174.700 0.038 0.000 1.307 339 T CA 1.016 63.147 62.100 0.052 0.000 1.019 339 T CB 0.690 69.583 68.868 0.041 0.000 1.264 339 T HN 2.541 nan 8.240 nan 0.000 0.497 340 G N 2.123 110.965 108.800 0.068 0.000 2.601 340 G HA2 -0.181 3.779 3.960 0.000 0.000 0.252 340 G HA3 -0.181 3.779 3.960 0.000 0.000 0.252 340 G C -0.283 174.676 174.900 0.098 0.000 1.294 340 G CA -0.142 44.981 45.100 0.038 0.000 0.912 340 G HN 0.997 nan 8.290 nan 0.000 0.574 341 I N 2.367 122.970 120.570 0.055 0.000 2.529 341 I HA 0.308 4.478 4.170 0.000 0.000 0.284 341 I C 0.647 176.768 176.117 0.006 0.000 1.082 341 I CA -0.072 61.265 61.300 0.062 0.000 1.406 341 I CB 0.773 38.795 38.000 0.036 0.000 1.405 341 I HN 0.822 nan 8.210 nan 0.000 0.548 342 N N 3.837 122.531 118.700 -0.010 0.000 3.167 342 N HA 0.187 4.927 4.740 0.000 0.000 0.323 342 N C 0.334 175.820 175.510 -0.040 0.000 1.478 342 N CA -0.821 52.204 53.050 -0.042 0.000 0.753 342 N CB 0.401 38.844 38.487 -0.074 0.000 1.721 342 N HN 0.512 nan 8.380 nan 0.000 0.618 343 E N -0.517 119.656 120.200 -0.044 0.000 2.051 343 E HA -0.113 4.237 4.350 0.000 0.000 0.192 343 E C 1.303 177.874 176.600 -0.048 0.000 0.991 343 E CA 1.268 57.645 56.400 -0.040 0.000 0.799 343 E CB -0.025 29.656 29.700 -0.032 0.000 0.748 343 E HN 0.365 nan 8.360 nan 0.000 0.449 344 V N 1.274 121.148 119.914 -0.066 0.000 2.343 344 V HA -0.270 3.850 4.120 0.000 0.000 0.247 344 V C 2.531 178.578 176.094 -0.078 0.000 1.051 344 V CA 1.389 63.642 62.300 -0.078 0.000 1.036 344 V CB -0.366 31.394 31.823 -0.105 0.000 0.654 344 V HN 0.404 nan 8.190 nan 0.000 0.451 345 M N -0.326 119.228 119.600 -0.076 0.000 2.117 345 M HA -0.126 4.354 4.480 0.000 0.000 0.262 345 M C 2.359 178.647 176.300 -0.020 0.000 1.065 345 M CA 2.212 57.479 55.300 -0.056 0.000 1.114 345 M CB -1.310 31.283 32.600 -0.011 0.000 1.361 345 M HN 0.406 nan 8.290 nan 0.000 0.408 346 A N -0.507 122.303 122.820 -0.016 0.000 1.898 346 A HA -0.201 4.119 4.320 0.000 0.000 0.216 346 A C 2.060 179.631 177.584 -0.021 0.000 1.181 346 A CA 1.462 53.492 52.037 -0.011 0.000 0.620 346 A CB -0.638 18.350 19.000 -0.021 0.000 0.819 346 A HN 0.597 nan 8.150 nan 0.000 0.442 347 Q N -0.647 119.134 119.800 -0.031 0.000 2.050 347 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 347 Q C 2.241 178.221 176.000 -0.034 0.000 0.980 347 Q CA 1.823 57.606 55.803 -0.033 0.000 0.840 347 Q CB -0.190 28.525 28.738 -0.038 0.000 0.898 347 Q HN 0.685 nan 8.270 nan 0.000 0.424 348 K N 0.689 121.062 120.400 -0.044 0.000 2.026 348 K HA -0.119 4.201 4.320 0.000 0.000 0.208 348 K C 1.847 178.425 176.600 -0.037 0.000 1.048 348 K CA 1.014 57.272 56.287 -0.049 0.000 0.929 348 K CB 0.001 32.457 32.500 -0.072 0.000 0.713 348 K HN 0.168 nan 8.250 nan 0.000 0.439 349 L N -0.328 120.880 121.223 -0.025 0.000 2.492 349 L HA 0.093 4.433 4.340 0.000 0.000 0.223 349 L C 0.939 177.807 176.870 -0.004 0.000 1.132 349 L CA 0.465 55.301 54.840 -0.007 0.000 0.850 349 L CB -0.047 42.027 42.059 0.025 0.000 0.966 349 L HN 0.513 nan 8.230 nan 0.000 0.454 350 G N 0.927 109.721 108.800 -0.011 0.000 2.225 350 G HA2 -0.250 3.710 3.960 0.000 0.000 0.264 350 G HA3 -0.250 3.710 3.960 0.000 0.000 0.264 350 G C 0.076 174.971 174.900 -0.008 0.000 1.060 350 G CA -0.025 45.068 45.100 -0.011 0.000 0.833 350 G HN 0.148 nan 8.290 nan 0.000 0.498 351 K N 0.429 120.825 120.400 -0.007 0.000 2.235 351 K HA 0.384 4.704 4.320 0.000 0.000 0.266 351 K C 0.022 176.610 176.600 -0.020 0.000 0.980 351 K CA -0.598 55.685 56.287 -0.008 0.000 0.849 351 K CB 1.059 33.561 32.500 0.004 0.000 1.098 351 K HN 0.246 nan 8.250 nan 0.000 0.445 352 E N 1.935 122.120 120.200 -0.024 0.000 2.289 352 E HA 0.166 4.516 4.350 0.000 0.000 0.278 352 E C -0.204 176.361 176.600 -0.058 0.000 1.032 352 E CA 0.048 56.425 56.400 -0.038 0.000 0.854 352 E CB 1.342 31.022 29.700 -0.033 0.000 1.046 352 E HN 0.723 nan 8.360 nan 0.000 0.409 353 T N 0.478 114.980 114.554 -0.086 0.000 2.865 353 T HA 0.625 4.975 4.350 0.000 0.000 0.294 353 T C -0.209 174.357 174.700 -0.223 0.000 1.119 353 T CA -0.980 61.035 62.100 -0.142 0.000 1.007 353 T CB 2.309 71.111 68.868 -0.110 0.000 1.225 353 T HN 0.169 nan 8.240 nan 0.000 0.515 354 K N -0.230 119.909 120.400 -0.435 0.000 2.400 354 K HA 0.854 5.174 4.320 0.000 0.000 0.246 354 K C -1.165 175.072 176.600 -0.606 0.000 0.995 354 K CA -1.160 54.800 56.287 -0.545 0.000 0.840 354 K CB 2.462 34.481 32.500 -0.802 0.000 1.293 354 K HN 0.997 nan 8.250 nan 0.000 0.445 355 A N 0.508 123.159 122.820 -0.283 0.000 2.606 355 A HA 0.628 4.948 4.320 0.000 0.000 0.293 355 A C -1.361 176.310 177.584 0.145 0.000 1.082 355 A CA -0.735 51.293 52.037 -0.015 0.000 0.685 355 A CB 1.338 20.343 19.000 0.007 0.000 1.284 355 A HN 0.393 nan 8.150 nan 0.000 0.408 356 V N -1.398 118.657 119.914 0.235 0.000 2.823 356 V HA 0.940 5.060 4.120 0.000 0.000 0.312 356 V C -0.427 175.778 176.094 0.186 0.000 1.072 356 V CA -0.491 61.923 62.300 0.191 0.000 0.937 356 V CB 1.521 33.459 31.823 0.192 0.000 1.013 356 V HN 0.893 nan 8.190 nan 0.000 0.430 357 T N 3.005 117.649 114.554 0.150 0.000 2.812 357 T HA 0.692 5.042 4.350 0.000 0.000 0.282 357 T C -0.549 174.228 174.700 0.129 0.000 0.990 357 T CA -0.428 61.772 62.100 0.167 0.000 0.960 357 T CB 1.602 70.544 68.868 0.123 0.000 0.948 357 T HN 0.712 nan 8.240 nan 0.000 0.438 358 V N 3.628 123.638 119.914 0.161 0.000 2.495 358 V HA 0.593 4.713 4.120 0.000 0.000 0.298 358 V C -0.515 175.589 176.094 0.017 0.000 1.031 358 V CA -0.726 61.621 62.300 0.078 0.000 0.871 358 V CB 1.986 33.865 31.823 0.093 0.000 0.988 358 V HN 0.731 nan 8.190 nan 0.000 0.432 359 V N 5.518 125.363 119.914 -0.115 0.000 2.409 359 V HA 0.657 4.777 4.120 0.000 0.000 0.290 359 V C -0.296 175.639 176.094 -0.266 0.000 1.017 359 V CA -0.347 61.749 62.300 -0.340 0.000 0.841 359 V CB 1.240 32.763 31.823 -0.500 0.000 1.003 359 V HN 1.094 nan 8.190 nan 0.000 0.426 360 E N 2.097 122.163 120.200 -0.223 0.000 2.429 360 E HA 0.403 4.753 4.350 0.000 0.000 0.280 360 E C -1.828 174.716 176.600 -0.093 0.000 1.068 360 E CA -1.112 55.200 56.400 -0.146 0.000 0.837 360 E CB 1.326 30.976 29.700 -0.083 0.000 1.357 360 E HN 0.325 nan 8.360 nan 0.000 0.455 361 D N 1.153 121.512 120.400 -0.069 0.000 2.455 361 D HA 0.007 4.647 4.640 0.000 0.000 0.241 361 D C 0.316 176.620 176.300 0.007 0.000 1.138 361 D CA 0.336 54.318 54.000 -0.031 0.000 0.877 361 D CB 0.333 41.080 40.800 -0.088 0.000 1.187 361 D HN 0.538 nan 8.370 nan 0.000 0.451 362 Y N 1.243 121.521 120.300 -0.037 0.000 2.511 362 Y HA 0.294 4.844 4.550 0.000 0.000 0.279 362 Y C -0.029 175.859 175.900 -0.021 0.000 1.157 362 Y CA -0.214 57.877 58.100 -0.016 0.000 1.300 362 Y CB 0.041 38.512 38.460 0.019 0.000 1.052 362 Y HN 0.143 nan 8.280 nan 0.000 0.529 363 L N 1.093 121.943 121.223 -0.621 0.000 2.322 363 L HA 0.434 4.774 4.340 0.000 0.000 0.269 363 L C 0.020 176.683 176.870 -0.346 0.000 1.012 363 L CA -1.351 53.176 54.840 -0.522 0.000 0.815 363 L CB 1.878 43.540 42.059 -0.661 0.000 1.295 363 L HN 0.038 nan 8.230 nan 0.000 0.438 364 M N 0.739 120.126 119.600 -0.355 0.000 2.250 364 M HA -0.052 4.429 4.480 0.000 0.000 0.325 364 M C 0.879 176.896 176.300 -0.472 0.000 1.084 364 M CA 0.065 55.144 55.300 -0.369 0.000 1.161 364 M CB 0.368 32.719 32.600 -0.415 0.000 1.481 364 M HN 0.567 nan 8.290 nan 0.000 0.449 365 D N 1.538 121.791 120.400 -0.244 0.000 2.158 365 D HA -0.204 4.436 4.640 0.000 0.000 0.197 365 D C 1.385 177.609 176.300 -0.126 0.000 0.995 365 D CA 1.951 55.869 54.000 -0.137 0.000 0.846 365 D CB -0.036 40.755 40.800 -0.013 0.000 0.941 365 D HN 0.589 nan 8.370 nan 0.000 0.456 366 F N -0.663 119.278 119.950 -0.014 0.000 2.604 366 F HA 0.150 4.677 4.527 0.000 0.000 0.298 366 F C 0.688 176.475 175.800 -0.022 0.000 1.131 366 F CA -0.256 57.737 58.000 -0.012 0.000 1.457 366 F CB -0.915 38.084 39.000 -0.001 0.000 1.095 366 F HN -0.226 nan 8.300 nan 0.000 0.574 367 N N 3.668 122.042 118.700 -0.543 0.000 2.408 367 N HA 0.137 4.877 4.740 0.000 0.000 0.257 367 N C -1.584 173.822 175.510 -0.174 0.000 1.064 367 N CA -2.465 50.389 53.050 -0.327 0.000 0.952 367 N CB 1.099 39.295 38.487 -0.484 0.000 1.093 367 N HN -0.038 nan 8.380 nan 0.000 0.490 368 P HA -0.058 nan 4.420 nan 0.000 0.225 368 P C -0.205 177.055 177.300 -0.065 0.000 1.148 368 P CA 0.905 63.974 63.100 -0.051 0.000 0.779 368 P CB 0.472 32.162 31.700 -0.016 0.000 0.780 369 D N 0.272 120.616 120.400 -0.094 0.000 2.328 369 D HA 0.001 4.641 4.640 0.000 0.000 0.226 369 D C 0.877 177.110 176.300 -0.111 0.000 1.066 369 D CA 0.258 54.211 54.000 -0.078 0.000 0.861 369 D CB -0.200 40.555 40.800 -0.075 0.000 0.912 369 D HN 0.464 nan 8.370 nan 0.000 0.521 370 K N 0.736 121.031 120.400 -0.175 0.000 2.436 370 K HA 0.171 4.491 4.320 0.000 0.000 0.275 370 K C 0.049 176.617 176.600 -0.055 0.000 0.999 370 K CA 0.067 56.215 56.287 -0.231 0.000 0.980 370 K CB 1.074 33.433 32.500 -0.235 0.000 0.919 370 K HN -0.091 nan 8.250 nan 0.000 0.484 371 Q N 1.372 121.214 119.800 0.068 0.000 2.456 371 Q HA 0.275 4.615 4.340 0.000 0.000 0.283 371 Q C -1.101 175.031 176.000 0.219 0.000 1.084 371 Q CA -1.191 54.723 55.803 0.186 0.000 0.801 371 Q CB 2.547 31.453 28.738 0.281 0.000 1.434 371 Q HN 0.465 nan 8.270 nan 0.000 0.419 372 K N 0.655 121.117 120.400 0.103 0.000 2.295 372 K HA 0.562 4.883 4.320 0.000 0.000 0.270 372 K C -0.793 175.834 176.600 0.044 0.000 1.011 372 K CA 0.043 56.298 56.287 -0.053 0.000 0.953 372 K CB 0.981 33.297 32.500 -0.307 0.000 0.956 372 K HN 0.639 nan 8.250 nan 0.000 0.477 373 A N 3.083 125.872 122.820 -0.051 0.000 2.515 373 A HA 0.575 4.895 4.320 0.000 0.000 0.298 373 A C -1.651 175.974 177.584 0.069 0.000 1.059 373 A CA -0.810 51.344 52.037 0.194 0.000 0.698 373 A CB 1.180 20.307 19.000 0.211 0.000 1.289 373 A HN 0.678 nan 8.150 nan 0.000 0.404 374 W N 1.258 122.668 121.300 0.182 0.000 2.529 374 W HA 0.625 5.285 4.660 0.000 0.000 0.321 374 W C -1.382 175.350 176.519 0.354 0.000 1.047 374 W CA -0.422 56.990 57.345 0.112 0.000 1.216 374 W CB 1.973 31.320 29.460 -0.189 0.000 1.357 374 W HN 0.661 nan 8.180 nan 0.000 0.489 375 F N 3.307 123.476 119.950 0.364 0.000 2.574 375 F HA 0.398 4.925 4.527 0.000 0.000 0.313 375 F C -0.877 175.140 175.800 0.362 0.000 1.130 375 F CA -0.928 57.293 58.000 0.369 0.000 0.936 375 F CB 1.726 40.852 39.000 0.210 0.000 1.219 375 F HN 0.168 nan 8.300 nan 0.000 0.445 376 K N 6.368 126.798 120.400 0.050 0.000 2.426 376 K HA 0.665 4.985 4.320 0.000 0.000 0.254 376 K C -2.285 174.282 176.600 -0.056 0.000 0.936 376 K CA -0.838 55.537 56.287 0.146 0.000 0.801 376 K CB 1.796 34.485 32.500 0.314 0.000 1.139 376 K HN 0.689 nan 8.250 nan 0.000 0.424 377 L N 5.055 126.370 121.223 0.153 0.000 2.333 377 L HA 0.487 4.827 4.340 0.000 0.000 0.280 377 L C -1.518 175.489 176.870 0.228 0.000 1.004 377 L CA -0.569 54.389 54.840 0.196 0.000 0.820 377 L CB 1.863 44.130 42.059 0.346 0.000 1.247 377 L HN 0.431 nan 8.230 nan 0.000 0.416 378 V N 6.075 126.087 119.914 0.163 0.000 2.459 378 V HA 0.580 4.700 4.120 0.000 0.000 0.295 378 V C -0.809 175.396 176.094 0.185 0.000 1.029 378 V CA -0.475 61.885 62.300 0.099 0.000 0.874 378 V CB 1.198 33.029 31.823 0.013 0.000 0.985 378 V HN 0.760 nan 8.190 nan 0.000 0.438 379 Y N 0.512 120.825 120.300 0.021 0.000 2.644 379 Y HA 0.585 5.135 4.550 0.000 0.000 0.338 379 Y C -0.546 175.361 175.900 0.011 0.000 1.119 379 Y CA -1.610 56.501 58.100 0.018 0.000 1.060 379 Y CB 1.137 39.614 38.460 0.028 0.000 1.294 379 Y HN 0.565 nan 8.280 nan 0.000 0.472 380 D N 3.721 124.214 120.400 0.155 0.000 2.343 380 D HA 0.127 4.767 4.640 0.000 0.000 0.255 380 D C -1.637 174.723 176.300 0.099 0.000 1.187 380 D CA -1.685 52.354 54.000 0.065 0.000 0.875 380 D CB 1.635 42.477 40.800 0.071 0.000 1.136 380 D HN 0.430 nan 8.370 nan 0.000 0.469 381 P HA -0.150 nan 4.420 nan 0.000 0.218 381 P C 0.792 178.138 177.300 0.078 0.000 1.148 381 P CA 1.173 64.289 63.100 0.027 0.000 0.822 381 P CB 0.546 32.224 31.700 -0.036 0.000 0.784 382 E N -0.573 119.661 120.200 0.057 0.000 2.060 382 E HA -0.053 4.297 4.350 0.000 0.000 0.189 382 E C 2.006 178.643 176.600 0.061 0.000 0.974 382 E CA 1.719 58.150 56.400 0.051 0.000 0.808 382 E CB -0.305 29.413 29.700 0.032 0.000 0.768 382 E HN 0.343 nan 8.360 nan 0.000 0.453 383 T N -1.867 112.727 114.554 0.066 0.000 3.065 383 T HA -0.040 4.310 4.350 0.000 0.000 0.252 383 T C 1.290 176.034 174.700 0.073 0.000 1.099 383 T CA 0.859 62.994 62.100 0.058 0.000 1.063 383 T CB -0.066 68.829 68.868 0.044 0.000 0.948 383 T HN 0.242 nan 8.240 nan 0.000 0.506 384 T N -0.957 113.675 114.554 0.129 0.000 4.386 384 T HA -0.279 4.071 4.350 0.000 0.000 0.320 384 T C -0.047 174.719 174.700 0.109 0.000 0.916 384 T CA 1.079 63.278 62.100 0.165 0.000 2.028 384 T CB -2.668 66.217 68.868 0.028 0.000 1.935 384 T HN 0.738 nan 8.240 nan 0.000 0.894 385 Q N 0.380 120.242 119.800 0.103 0.000 2.392 385 Q HA 0.467 4.807 4.340 0.000 0.000 0.262 385 Q C 0.861 176.928 176.000 0.112 0.000 1.003 385 Q CA -0.603 55.246 55.803 0.076 0.000 0.888 385 Q CB 0.387 29.155 28.738 0.050 0.000 1.260 385 Q HN 0.480 nan 8.270 nan 0.000 0.435 386 I N 3.352 123.975 120.570 0.088 0.000 2.556 386 I HA -0.091 4.079 4.170 0.000 0.000 0.284 386 I C 0.856 177.013 176.117 0.067 0.000 1.114 386 I CA 0.800 62.163 61.300 0.106 0.000 1.418 386 I CB 0.271 38.325 38.000 0.090 0.000 1.394 386 I HN 0.727 nan 8.210 nan 0.000 0.552 387 L N 4.877 126.142 121.223 0.070 0.000 2.642 387 L HA 0.404 4.744 4.340 0.000 0.000 0.233 387 L C 0.882 177.749 176.870 -0.005 0.000 1.077 387 L CA 0.080 54.926 54.840 0.011 0.000 0.879 387 L CB 0.663 42.726 42.059 0.008 0.000 1.151 387 L HN 0.798 nan 8.230 nan 0.000 0.495 388 G N -0.297 108.516 108.800 0.021 0.000 2.466 388 G HA2 0.657 4.617 3.960 0.000 0.000 0.291 388 G HA3 0.657 4.617 3.960 0.000 0.000 0.291 388 G C -2.183 172.708 174.900 -0.015 0.000 1.460 388 G CA 0.155 45.254 45.100 -0.001 0.000 0.791 388 G HN 0.047 nan 8.290 nan 0.000 0.505 389 A N -0.402 122.371 122.820 -0.079 0.000 2.604 389 A HA 0.882 5.202 4.320 0.000 0.000 0.295 389 A C -1.078 176.323 177.584 -0.306 0.000 1.067 389 A CA -0.541 51.362 52.037 -0.224 0.000 0.683 389 A CB 1.912 20.766 19.000 -0.243 0.000 1.281 389 A HN 0.753 nan 8.150 nan 0.000 0.407 390 Q N -0.244 119.268 119.800 -0.480 0.000 2.372 390 Q HA 0.684 5.024 4.340 0.000 0.000 0.273 390 Q C -1.218 174.507 176.000 -0.458 0.000 1.078 390 Q CA -0.744 54.746 55.803 -0.522 0.000 0.806 390 Q CB 2.910 31.089 28.738 -0.932 0.000 1.332 390 Q HN 0.938 nan 8.270 nan 0.000 0.435 391 L N -0.848 120.278 121.223 -0.161 0.000 2.424 391 L HA 0.885 5.225 4.340 0.000 0.000 0.258 391 L C -1.270 175.830 176.870 0.382 0.000 0.995 391 L CA -0.758 54.221 54.840 0.231 0.000 0.821 391 L CB 2.254 44.498 42.059 0.310 0.000 1.383 391 L HN 0.796 nan 8.230 nan 0.000 0.410 392 M N 2.123 122.067 119.600 0.574 0.000 2.413 392 M HA 0.771 5.251 4.480 0.000 0.000 0.287 392 M C -1.535 175.109 176.300 0.574 0.000 1.186 392 M CA 0.035 55.637 55.300 0.504 0.000 0.927 392 M CB 2.057 34.913 32.600 0.427 0.000 1.715 392 M HN 1.077 nan 8.290 nan 0.000 0.478 393 S N 1.760 117.744 115.700 0.474 0.000 2.578 393 S HA 0.397 4.867 4.470 0.000 0.000 0.272 393 S C -0.428 174.306 174.600 0.223 0.000 1.145 393 S CA -0.683 57.785 58.200 0.447 0.000 0.835 393 S CB 1.894 65.227 63.200 0.222 0.000 1.104 393 S HN 0.918 nan 8.310 nan 0.000 0.458 394 K N 0.897 121.329 120.400 0.054 0.000 2.365 394 K HA 0.186 4.506 4.320 0.000 0.000 0.199 394 K C 0.863 177.440 176.600 -0.038 0.000 1.045 394 K CA 0.943 57.147 56.287 -0.138 0.000 0.962 394 K CB -0.111 32.255 32.500 -0.223 0.000 0.759 394 K HN 0.588 nan 8.250 nan 0.000 0.469 395 A N 1.705 124.514 122.820 -0.017 0.000 2.316 395 A HA 0.089 4.409 4.320 0.000 0.000 0.284 395 A C -0.602 176.933 177.584 -0.081 0.000 1.115 395 A CA -0.542 51.452 52.037 -0.072 0.000 0.812 395 A CB 0.549 19.406 19.000 -0.239 0.000 1.064 395 A HN 0.038 nan 8.150 nan 0.000 0.489 396 D N 1.728 122.094 120.400 -0.058 0.000 2.374 396 D HA 0.342 4.982 4.640 0.000 0.000 0.240 396 D C 0.115 176.387 176.300 -0.047 0.000 1.229 396 D CA 0.193 54.175 54.000 -0.030 0.000 0.895 396 D CB 0.149 40.945 40.800 -0.006 0.000 1.046 396 D HN 0.380 nan 8.370 nan 0.000 0.498 397 L N 2.941 124.141 121.223 -0.038 0.000 2.959 397 L HA 0.083 4.423 4.340 0.000 0.000 0.259 397 L C 2.150 179.045 176.870 0.041 0.000 1.185 397 L CA -0.040 54.786 54.840 -0.023 0.000 0.998 397 L CB 0.255 42.277 42.059 -0.061 0.000 1.337 397 L HN 0.360 nan 8.230 nan 0.000 0.555 398 T N -2.457 112.121 114.554 0.039 0.000 2.881 398 T HA -0.157 4.193 4.350 0.000 0.000 0.270 398 T C 1.955 176.680 174.700 0.042 0.000 1.068 398 T CA 1.090 63.216 62.100 0.045 0.000 1.131 398 T CB -0.085 68.786 68.868 0.005 0.000 0.871 398 T HN 0.293 nan 8.240 nan 0.000 0.479 399 A N 2.354 125.195 122.820 0.034 0.000 2.076 399 A HA -0.114 4.206 4.320 0.000 0.000 0.220 399 A C 2.333 179.935 177.584 0.029 0.000 1.160 399 A CA 1.322 53.378 52.037 0.032 0.000 0.653 399 A CB -0.777 18.245 19.000 0.037 0.000 0.801 399 A HN 0.573 nan 8.150 nan 0.000 0.455 400 N N -0.483 118.237 118.700 0.034 0.000 2.381 400 N HA -0.107 4.633 4.740 0.000 0.000 0.182 400 N C 1.373 176.924 175.510 0.068 0.000 1.025 400 N CA 1.055 54.113 53.050 0.013 0.000 0.888 400 N CB -0.218 38.282 38.487 0.022 0.000 0.965 400 N HN 0.502 nan 8.380 nan 0.000 0.438 401 I N 1.732 122.357 120.570 0.092 0.000 2.676 401 I HA -0.133 4.037 4.170 0.000 0.000 0.259 401 I C 1.383 177.538 176.117 0.063 0.000 1.194 401 I CA 0.826 62.181 61.300 0.093 0.000 1.473 401 I CB -0.226 37.816 38.000 0.070 0.000 1.096 401 I HN 0.097 nan 8.210 nan 0.000 0.443 402 N N 0.274 119.001 118.700 0.045 0.000 2.166 402 N HA -0.153 4.587 4.740 0.000 0.000 0.186 402 N C 1.928 177.464 175.510 0.044 0.000 1.019 402 N CA 1.086 54.159 53.050 0.038 0.000 0.856 402 N CB -0.237 38.269 38.487 0.031 0.000 0.993 402 N HN 0.413 nan 8.380 nan 0.000 0.426 403 A N 1.133 123.976 122.820 0.039 0.000 1.930 403 A HA -0.061 4.259 4.320 0.000 0.000 0.217 403 A C 1.975 179.613 177.584 0.089 0.000 1.175 403 A CA 0.851 52.923 52.037 0.058 0.000 0.627 403 A CB -0.275 18.721 19.000 -0.007 0.000 0.815 403 A HN 0.132 nan 8.150 nan 0.000 0.443 404 I N -0.209 120.419 120.570 0.097 0.000 2.315 404 I HA -0.135 4.035 4.170 0.000 0.000 0.248 404 I C 2.674 178.834 176.117 0.072 0.000 1.117 404 I CA 1.693 63.061 61.300 0.114 0.000 1.404 404 I CB -1.417 36.667 38.000 0.141 0.000 1.071 404 I HN 0.405 nan 8.210 nan 0.000 0.419 405 S N 1.179 116.911 115.700 0.054 0.000 2.359 405 S HA -0.140 4.330 4.470 0.000 0.000 0.224 405 S C 2.148 176.763 174.600 0.024 0.000 1.035 405 S CA 1.249 59.468 58.200 0.031 0.000 1.018 405 S CB -0.204 63.014 63.200 0.030 0.000 0.876 405 S HN 0.381 nan 8.310 nan 0.000 0.448 406 L N 0.990 122.236 121.223 0.037 0.000 2.083 406 L HA -0.073 4.267 4.340 0.000 0.000 0.209 406 L C 2.982 179.876 176.870 0.041 0.000 1.083 406 L CA 1.206 56.067 54.840 0.034 0.000 0.752 406 L CB -0.821 41.268 42.059 0.050 0.000 0.899 406 L HN 0.435 nan 8.230 nan 0.000 0.433 407 A N 0.421 123.279 122.820 0.064 0.000 1.933 407 A HA -0.181 4.139 4.320 0.000 0.000 0.218 407 A C 2.196 179.805 177.584 0.041 0.000 1.175 407 A CA 1.507 53.585 52.037 0.069 0.000 0.628 407 A CB -0.583 18.479 19.000 0.104 0.000 0.814 407 A HN 0.355 nan 8.150 nan 0.000 0.444 408 I N -0.927 119.657 120.570 0.024 0.000 2.202 408 I HA -0.287 3.883 4.170 0.000 0.000 0.242 408 I C 2.783 178.885 176.117 -0.026 0.000 1.091 408 I CA 1.702 62.998 61.300 -0.007 0.000 1.368 408 I CB -0.395 37.584 38.000 -0.034 0.000 1.058 408 I HN 0.481 nan 8.210 nan 0.000 0.410 409 Q N 0.990 120.773 119.800 -0.028 0.000 2.135 409 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 409 Q C 2.078 178.064 176.000 -0.023 0.000 0.981 409 Q CA 1.907 57.687 55.803 -0.039 0.000 0.856 409 Q CB -0.069 28.646 28.738 -0.039 0.000 0.902 409 Q HN 0.575 nan 8.270 nan 0.000 0.425 410 A N 0.001 122.819 122.820 -0.004 0.000 2.251 410 A HA 0.019 4.339 4.320 0.000 0.000 0.209 410 A C 0.214 177.802 177.584 0.007 0.000 1.187 410 A CA 0.259 52.299 52.037 0.005 0.000 0.823 410 A CB 0.213 19.225 19.000 0.019 0.000 0.846 410 A HN 0.321 nan 8.150 nan 0.000 0.486 411 K N -1.046 119.357 120.400 0.005 0.000 3.117 411 K HA -0.169 4.151 4.320 0.000 0.000 0.269 411 K C -0.245 176.367 176.600 0.021 0.000 1.098 411 K CA 0.963 57.255 56.287 0.008 0.000 0.785 411 K CB -2.250 30.252 32.500 0.003 0.000 1.242 411 K HN 0.642 nan 8.250 nan 0.000 0.491 412 M N 0.498 120.116 119.600 0.030 0.000 2.228 412 M HA 0.067 4.547 4.480 0.000 0.000 0.326 412 M C 1.408 177.729 176.300 0.035 0.000 1.122 412 M CA 0.410 55.731 55.300 0.036 0.000 1.161 412 M CB 0.724 33.353 32.600 0.049 0.000 1.437 412 M HN 0.301 nan 8.290 nan 0.000 0.465 413 T N -1.966 112.604 114.554 0.027 0.000 2.937 413 T HA 0.468 4.818 4.350 0.000 0.000 0.283 413 T C 1.196 175.885 174.700 -0.019 0.000 1.012 413 T CA -0.989 61.117 62.100 0.009 0.000 0.997 413 T CB 0.692 69.565 68.868 0.007 0.000 1.136 413 T HN 0.719 nan 8.240 nan 0.000 0.551 414 I N -1.323 119.193 120.570 -0.090 0.000 2.264 414 I HA -0.107 4.063 4.170 0.000 0.000 0.248 414 I C 2.300 178.346 176.117 -0.118 0.000 1.111 414 I CA 1.339 62.545 61.300 -0.155 0.000 1.382 414 I CB -0.621 37.165 38.000 -0.357 0.000 1.060 414 I HN 0.661 nan 8.210 nan 0.000 0.418 415 E N 1.454 121.616 120.200 -0.063 0.000 2.077 415 E HA -0.213 4.137 4.350 0.000 0.000 0.193 415 E C 1.788 178.419 176.600 0.052 0.000 0.989 415 E CA 1.561 57.967 56.400 0.011 0.000 0.800 415 E CB -0.061 29.690 29.700 0.085 0.000 0.746 415 E HN 0.585 nan 8.360 nan 0.000 0.452 416 D N 0.552 120.975 120.400 0.039 0.000 2.123 416 D HA -0.155 4.485 4.640 0.000 0.000 0.196 416 D C 2.054 178.361 176.300 0.012 0.000 0.992 416 D CA 0.868 54.896 54.000 0.047 0.000 0.833 416 D CB -0.140 40.683 40.800 0.038 0.000 0.954 416 D HN 0.222 nan 8.370 nan 0.000 0.455 417 L N 0.473 121.695 121.223 -0.002 0.000 2.240 417 L HA 0.015 4.355 4.340 0.000 0.000 0.211 417 L C 2.498 179.328 176.870 -0.066 0.000 1.106 417 L CA 0.487 55.340 54.840 0.022 0.000 0.793 417 L CB -0.333 41.782 42.059 0.093 0.000 0.927 417 L HN -0.050 nan 8.230 nan 0.000 0.446 418 A N -0.222 122.459 122.820 -0.233 0.000 1.933 418 A HA -0.195 4.125 4.320 0.000 0.000 0.218 418 A C 1.421 178.660 177.584 -0.575 0.000 1.175 418 A CA 1.499 53.223 52.037 -0.522 0.000 0.628 418 A CB -0.506 17.954 19.000 -0.900 0.000 0.814 418 A HN 0.467 nan 8.150 nan 0.000 0.444 419 Y N -0.764 119.568 120.300 0.053 0.000 2.636 419 Y HA 0.588 5.138 4.550 0.000 0.000 0.260 419 Y C 1.053 176.912 175.900 -0.069 0.000 1.177 419 Y CA -0.804 57.347 58.100 0.085 0.000 1.209 419 Y CB -0.569 37.930 38.460 0.066 0.000 1.166 419 Y HN 0.287 nan 8.280 nan 0.000 0.531 420 A N 0.409 123.136 122.820 -0.156 0.000 2.425 420 A HA 0.140 4.460 4.320 0.000 0.000 0.249 420 A C -0.169 177.000 177.584 -0.692 0.000 1.084 420 A CA -0.321 51.447 52.037 -0.449 0.000 0.781 420 A CB 0.021 18.601 19.000 -0.700 0.000 1.019 420 A HN 0.311 nan 8.150 nan 0.000 0.490 421 D N 1.754 121.858 120.400 -0.492 0.000 2.383 421 D HA 0.347 4.987 4.640 0.000 0.000 0.245 421 D C -1.146 174.988 176.300 -0.278 0.000 1.263 421 D CA 0.367 54.182 54.000 -0.310 0.000 0.936 421 D CB -0.534 40.196 40.800 -0.117 0.000 1.053 421 D HN 0.175 nan 8.370 nan 0.000 0.507 422 F N 4.075 124.050 119.950 0.041 0.000 2.458 422 F HA 0.324 4.851 4.527 0.000 0.000 0.336 422 F C 0.302 176.130 175.800 0.047 0.000 1.114 422 F CA -1.819 56.211 58.000 0.050 0.000 0.987 422 F CB 0.518 39.517 39.000 -0.002 0.000 1.130 422 F HN 0.185 nan 8.300 nan 0.000 0.458 423 F N 2.765 122.828 119.950 0.189 0.000 2.589 423 F HA 0.403 4.930 4.527 0.000 0.000 0.352 423 F C -0.955 174.950 175.800 0.176 0.000 1.168 423 F CA -0.940 57.123 58.000 0.105 0.000 1.353 423 F CB 0.188 39.193 39.000 0.008 0.000 1.116 423 F HN 0.301 nan 8.300 nan 0.000 0.608 424 F N 3.653 123.592 119.950 -0.017 0.000 2.540 424 F HA 0.521 5.048 4.527 0.000 0.000 0.317 424 F C -1.404 174.467 175.800 0.120 0.000 1.104 424 F CA -0.744 57.190 58.000 -0.110 0.000 0.913 424 F CB 1.599 40.549 39.000 -0.084 0.000 1.170 424 F HN 0.705 nan 8.300 nan 0.000 0.450 425 Q N 7.916 127.400 119.800 -0.527 0.000 2.313 425 Q HA 0.294 4.634 4.340 0.000 0.000 0.260 425 Q C -2.573 173.227 176.000 -0.334 0.000 0.972 425 Q CA -1.809 53.702 55.803 -0.487 0.000 0.886 425 Q CB 3.151 32.005 28.738 0.194 0.000 1.373 425 Q HN 0.446 nan 8.270 nan 0.000 0.416 426 P HA -0.064 nan 4.420 nan 0.000 0.228 426 P C 0.623 177.918 177.300 -0.008 0.000 1.151 426 P CA 0.917 64.021 63.100 0.007 0.000 0.770 426 P CB 0.291 32.113 31.700 0.204 0.000 0.786 427 A N -1.905 120.901 122.820 -0.024 0.000 2.169 427 A HA 0.120 4.440 4.320 0.000 0.000 0.212 427 A C 1.524 178.932 177.584 -0.293 0.000 1.153 427 A CA 0.505 52.426 52.037 -0.192 0.000 0.756 427 A CB -0.932 17.880 19.000 -0.314 0.000 0.813 427 A HN 0.096 nan 8.150 nan 0.000 0.471 428 F N -0.121 119.853 119.950 0.041 0.000 2.592 428 F HA 0.209 4.736 4.527 0.000 0.000 0.280 428 F C 0.681 176.537 175.800 0.092 0.000 1.083 428 F CA 0.428 58.493 58.000 0.109 0.000 1.365 428 F CB 0.574 39.677 39.000 0.171 0.000 1.100 428 F HN 0.355 nan 8.300 nan 0.000 0.633 429 D N -1.455 119.075 120.400 0.218 0.000 2.992 429 D HA 0.229 4.869 4.640 0.000 0.000 0.349 429 D C -1.271 175.165 176.300 0.227 0.000 1.393 429 D CA -0.777 53.326 54.000 0.171 0.000 0.887 429 D CB 1.125 41.975 40.800 0.083 0.000 1.447 429 D HN -0.157 nan 8.370 nan 0.000 0.524 430 K N -0.537 119.945 120.400 0.137 0.000 2.168 430 K HA 0.491 4.811 4.320 0.000 0.000 0.239 430 K C -1.820 174.627 176.600 -0.255 0.000 0.999 430 K CA -1.879 54.413 56.287 0.008 0.000 0.900 430 K CB 1.348 33.835 32.500 -0.021 0.000 1.111 430 K HN 0.074 nan 8.250 nan 0.000 0.452 431 P HA -0.143 nan 4.420 nan 0.000 0.218 431 P C -0.843 176.094 177.300 -0.604 0.000 1.148 431 P CA 1.139 63.606 63.100 -1.055 0.000 0.822 431 P CB 0.197 31.296 31.700 -1.002 0.000 0.784 432 W N 0.945 122.126 121.300 -0.199 0.000 2.362 432 W HA 0.252 4.912 4.660 0.000 0.000 0.316 432 W C 0.688 177.162 176.519 -0.076 0.000 1.024 432 W CA -0.941 56.345 57.345 -0.098 0.000 1.270 432 W CB 0.143 29.545 29.460 -0.097 0.000 1.273 432 W HN -0.142 nan 8.180 nan 0.000 0.424 433 N N 2.205 120.994 118.700 0.147 0.000 2.285 433 N HA 0.049 4.789 4.740 0.000 0.000 0.262 433 N C 0.944 176.448 175.510 -0.011 0.000 1.299 433 N CA -0.172 52.911 53.050 0.055 0.000 0.930 433 N CB 0.476 38.967 38.487 0.008 0.000 1.157 433 N HN 0.578 nan 8.380 nan 0.000 0.532 434 I N -0.322 120.185 120.570 -0.106 0.000 2.248 434 I HA -0.251 3.919 4.170 0.000 0.000 0.248 434 I C 1.748 177.500 176.117 -0.608 0.000 1.107 434 I CA 1.279 62.416 61.300 -0.271 0.000 1.373 434 I CB -0.035 37.843 38.000 -0.203 0.000 1.055 434 I HN 0.485 nan 8.210 nan 0.000 0.418 435 I N 0.256 120.507 120.570 -0.533 0.000 2.277 435 I HA -0.266 3.904 4.170 0.000 0.000 0.243 435 I C 1.985 178.038 176.117 -0.106 0.000 1.094 435 I CA 1.538 62.560 61.300 -0.464 0.000 1.393 435 I CB -0.574 37.295 38.000 -0.219 0.000 1.078 435 I HN 0.255 nan 8.210 nan 0.000 0.417 436 N N 0.243 118.999 118.700 0.092 0.000 2.069 436 N HA -0.170 4.570 4.740 0.000 0.000 0.191 436 N C 1.694 177.180 175.510 -0.039 0.000 1.031 436 N CA 1.982 55.103 53.050 0.118 0.000 0.852 436 N CB -0.177 38.516 38.487 0.344 0.000 1.018 436 N HN 0.255 nan 8.380 nan 0.000 0.423 437 T N 0.517 115.046 114.554 -0.042 0.000 2.684 437 T HA -0.154 4.196 4.350 0.000 0.000 0.267 437 T C 2.047 176.686 174.700 -0.100 0.000 1.036 437 T CA 1.365 63.406 62.100 -0.100 0.000 1.148 437 T CB -0.431 68.405 68.868 -0.055 0.000 0.863 437 T HN 0.356 nan 8.240 nan 0.000 0.436 438 A N 1.280 124.055 122.820 -0.074 0.000 1.930 438 A HA 0.219 4.539 4.320 0.000 0.000 0.217 438 A C 2.607 180.197 177.584 0.011 0.000 1.175 438 A CA 1.721 53.785 52.037 0.045 0.000 0.627 438 A CB -0.978 18.171 19.000 0.249 0.000 0.815 438 A HN 0.512 nan 8.150 nan 0.000 0.443 439 A N -0.945 121.849 122.820 -0.043 0.000 1.968 439 A HA 0.089 4.409 4.320 0.000 0.000 0.217 439 A C 1.970 179.434 177.584 -0.199 0.000 1.169 439 A CA 1.403 53.378 52.037 -0.104 0.000 0.638 439 A CB -0.398 18.542 19.000 -0.099 0.000 0.812 439 A HN 0.379 nan 8.150 nan 0.000 0.446 440 L N -0.055 121.020 121.223 -0.247 0.000 2.056 440 L HA -0.093 4.247 4.340 0.000 0.000 0.207 440 L C 2.361 179.110 176.870 -0.201 0.000 1.078 440 L CA 1.698 56.349 54.840 -0.316 0.000 0.749 440 L CB -0.960 40.837 42.059 -0.436 0.000 0.901 440 L HN 0.343 nan 8.230 nan 0.000 0.433 441 E N -0.505 119.613 120.200 -0.136 0.000 2.077 441 E HA -0.164 4.186 4.350 0.000 0.000 0.193 441 E C 2.218 178.788 176.600 -0.051 0.000 0.989 441 E CA 1.313 57.669 56.400 -0.073 0.000 0.800 441 E CB -0.186 29.502 29.700 -0.021 0.000 0.746 441 E HN 0.459 nan 8.360 nan 0.000 0.452 442 A N 0.739 123.515 122.820 -0.074 0.000 1.898 442 A HA -0.121 4.199 4.320 0.000 0.000 0.216 442 A C 2.620 180.111 177.584 -0.155 0.000 1.181 442 A CA 1.328 53.291 52.037 -0.123 0.000 0.620 442 A CB -0.637 18.157 19.000 -0.343 0.000 0.819 442 A HN 0.137 nan 8.150 nan 0.000 0.442 443 V N 0.385 120.200 119.914 -0.165 0.000 2.287 443 V HA -0.317 3.803 4.120 0.000 0.000 0.248 443 V C 2.483 178.538 176.094 -0.065 0.000 1.053 443 V CA 2.462 64.691 62.300 -0.117 0.000 1.027 443 V CB -0.704 31.047 31.823 -0.120 0.000 0.646 443 V HN 0.568 nan 8.190 nan 0.000 0.447 444 K N -0.172 120.188 120.400 -0.066 0.000 2.032 444 K HA -0.292 4.028 4.320 0.000 0.000 0.209 444 K C 2.256 178.849 176.600 -0.012 0.000 1.048 444 K CA 1.991 58.255 56.287 -0.039 0.000 0.927 444 K CB -0.292 32.182 32.500 -0.044 0.000 0.712 444 K HN 0.543 nan 8.250 nan 0.000 0.441 445 Q N 0.932 120.734 119.800 0.003 0.000 2.291 445 Q HA -0.159 4.181 4.340 0.000 0.000 0.206 445 Q C 0.593 176.624 176.000 0.052 0.000 0.976 445 Q CA 1.256 57.083 55.803 0.041 0.000 0.875 445 Q CB 0.328 29.118 28.738 0.087 0.000 0.927 445 Q HN 0.153 nan 8.270 nan 0.000 0.450 446 E N 0.224 120.444 120.200 0.033 0.000 2.496 446 E HA 0.130 4.480 4.350 0.000 0.000 0.200 446 E C -0.349 176.264 176.600 0.021 0.000 1.016 446 E CA -0.118 56.307 56.400 0.042 0.000 0.962 446 E CB 0.519 30.241 29.700 0.037 0.000 1.071 446 E HN 0.119 nan 8.360 nan 0.000 0.457 447 R N 0.000 120.507 120.500 0.012 0.000 2.786 447 R HA 0.000 4.340 4.340 0.000 0.000 0.208 447 R CA 0.000 56.105 56.100 0.008 0.000 0.921 447 R CB 0.000 30.300 30.300 0.000 0.000 0.687 447 R HN 0.000 nan 8.270 nan 0.000 0.535