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 3max_1_A DATA FIRST_RESID 12 DATA SEQUENCE AKKKVCYYYD GDIGNYYYGQ GHPMKPHRIR MTHNLLLNYG LYRKMEIYRP DATA SEQUENCE HKATAEEMTK YHSDEYIKFL RSIRPDNMSE YSKQMQRFNV GEDCPVFDGL DATA SEQUENCE FEFCQLSTGG SVAGAVKLNR QQTDMAVNWA GGLHHAKKSE ASGFCYVNDI DATA SEQUENCE VLAILELLKY HQRVLYIDID IHHGDGVEEA FYTTDRVMTV SFHKYGEYFP DATA SEQUENCE GTGDLRDIGA GKGKYYAVNF PMRDGIDDES YGQIFKPIIS KVMEMYQPSA DATA SEQUENCE VVLQCGADSL SGDRLGCFNL TVKGHAKCVE VVKTFNLPLL MLGGGGYTIR DATA SEQUENCE NVARCWTYET AVALDCEIPN ELPYNDYFEY FGPDFKLHIS PSNMTNQNTP DATA SEQUENCE EYMEKIKQRL FENLRML 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.583 177.584 -0.001 0.000 1.274 12 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 12 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 13 K N 0.781 121.180 120.400 -0.002 0.000 2.270 13 K HA 0.429 4.750 4.320 0.000 0.000 0.276 13 K C -0.773 175.830 176.600 0.005 0.000 1.023 13 K CA -0.316 55.971 56.287 -0.002 0.000 0.955 13 K CB 0.476 32.973 32.500 -0.006 0.000 0.975 13 K HN 0.357 nan 8.250 nan 0.000 0.471 14 K N 2.114 122.519 120.400 0.008 0.000 2.156 14 K HA 0.233 4.554 4.320 0.000 0.000 0.250 14 K C -0.392 176.219 176.600 0.019 0.000 0.955 14 K CA -0.730 55.566 56.287 0.016 0.000 0.855 14 K CB 1.547 34.060 32.500 0.022 0.000 1.101 14 K HN 0.415 nan 8.250 nan 0.000 0.434 15 K N 1.282 121.698 120.400 0.026 0.000 2.339 15 K HA 0.241 4.561 4.320 0.000 0.000 0.286 15 K C -0.884 175.743 176.600 0.045 0.000 1.050 15 K CA -0.342 55.965 56.287 0.034 0.000 0.956 15 K CB 0.584 33.108 32.500 0.040 0.000 0.990 15 K HN 0.203 nan 8.250 nan 0.000 0.475 16 V N 5.139 125.083 119.914 0.051 0.000 2.448 16 V HA 0.289 4.410 4.120 0.000 0.000 0.295 16 V C -0.568 175.587 176.094 0.101 0.000 1.025 16 V CA -0.963 61.377 62.300 0.067 0.000 0.859 16 V CB 1.362 33.218 31.823 0.055 0.000 0.988 16 V HN 0.893 nan 8.190 nan 0.000 0.431 17 C N 5.001 124.378 119.300 0.127 0.000 2.329 17 C HA 0.658 5.118 4.460 0.000 0.000 0.329 17 C C -0.501 174.559 174.990 0.117 0.000 1.275 17 C CA -0.823 58.291 59.018 0.161 0.000 1.726 17 C CB 0.596 28.433 27.740 0.162 0.000 2.291 17 C HN 0.847 nan 8.230 nan 0.000 0.514 18 Y N 2.417 122.648 120.300 -0.116 0.000 2.391 18 Y HA 0.635 5.185 4.550 0.000 0.000 0.341 18 Y C -1.417 174.347 175.900 -0.227 0.000 0.965 18 Y CA -0.849 57.193 58.100 -0.097 0.000 1.067 18 Y CB 0.669 39.126 38.460 -0.006 0.000 1.199 18 Y HN 0.706 nan 8.280 nan 0.000 0.450 19 Y N 6.616 126.736 120.300 -0.300 0.000 2.331 19 Y HA 0.492 5.042 4.550 0.000 0.000 0.338 19 Y C -1.107 174.652 175.900 -0.235 0.000 0.992 19 Y CA -0.770 57.241 58.100 -0.149 0.000 1.121 19 Y CB 1.373 39.747 38.460 -0.143 0.000 1.184 19 Y HN 0.664 nan 8.280 nan 0.000 0.469 20 Y N 2.564 122.822 120.300 -0.069 0.000 2.482 20 Y HA 0.349 4.899 4.550 0.000 0.000 0.334 20 Y C -1.870 174.015 175.900 -0.025 0.000 1.091 20 Y CA -0.971 57.075 58.100 -0.090 0.000 1.027 20 Y CB 1.534 39.934 38.460 -0.101 0.000 1.306 20 Y HN 0.605 nan 8.280 nan 0.000 0.446 21 D N 3.408 123.418 120.400 -0.650 0.000 2.492 21 D HA 0.273 4.913 4.640 0.000 0.000 0.248 21 D C 0.750 176.498 176.300 -0.921 0.000 1.101 21 D CA 0.102 53.771 54.000 -0.552 0.000 0.840 21 D CB 2.057 42.718 40.800 -0.232 0.000 1.209 21 D HN 0.959 nan 8.370 nan 0.000 0.524 22 G N 3.027 111.419 108.800 -0.680 0.000 2.498 22 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 22 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 22 G C 0.995 175.830 174.900 -0.107 0.000 1.119 22 G CA 0.315 45.209 45.100 -0.343 0.000 0.766 22 G HN 0.473 nan 8.290 nan 0.000 0.552 23 D N 0.224 120.574 120.400 -0.083 0.000 2.264 23 D HA -0.073 4.567 4.640 0.000 0.000 0.208 23 D C 2.213 178.586 176.300 0.122 0.000 0.966 23 D CA 0.053 54.061 54.000 0.014 0.000 0.864 23 D CB -0.090 40.746 40.800 0.061 0.000 0.933 23 D HN 0.283 nan 8.370 nan 0.000 0.499 24 I N 1.195 121.857 120.570 0.155 0.000 2.185 24 I HA -0.217 3.953 4.170 0.000 0.000 0.246 24 I C 2.138 178.503 176.117 0.413 0.000 1.088 24 I CA 1.596 63.115 61.300 0.364 0.000 1.347 24 I CB -0.437 37.666 38.000 0.172 0.000 1.041 24 I HN 0.040 nan 8.210 nan 0.000 0.415 25 G N -0.400 108.558 108.800 0.265 0.000 2.559 25 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 25 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 25 G C 1.317 176.323 174.900 0.178 0.000 1.126 25 G CA 0.543 45.808 45.100 0.275 0.000 0.778 25 G HN 0.412 nan 8.290 nan 0.000 0.543 26 N N -0.413 118.319 118.700 0.053 0.000 2.412 26 N HA 0.062 4.802 4.740 0.000 0.000 0.184 26 N C -0.290 175.097 175.510 -0.204 0.000 1.101 26 N CA -0.056 52.923 53.050 -0.118 0.000 0.881 26 N CB 0.084 38.439 38.487 -0.220 0.000 0.969 26 N HN 0.349 nan 8.380 nan 0.000 0.459 27 Y N 0.040 120.397 120.300 0.096 0.000 2.346 27 Y HA 0.144 4.694 4.550 0.000 0.000 0.330 27 Y C -0.163 175.672 175.900 -0.108 0.000 1.178 27 Y CA -0.283 57.811 58.100 -0.011 0.000 1.331 27 Y CB 0.391 38.811 38.460 -0.067 0.000 1.253 27 Y HN -0.007 nan 8.280 nan 0.000 0.529 28 Y N 2.724 122.846 120.300 -0.298 0.000 2.327 28 Y HA 0.254 4.804 4.550 0.000 0.000 0.325 28 Y C -0.542 174.988 175.900 -0.616 0.000 0.999 28 Y CA -1.779 56.131 58.100 -0.317 0.000 1.195 28 Y CB 0.243 38.615 38.460 -0.148 0.000 1.132 28 Y HN 0.713 nan 8.280 nan 0.000 0.455 29 Y N 3.870 123.472 120.300 -1.164 0.000 2.574 29 Y HA 0.202 4.753 4.550 0.000 0.000 0.294 29 Y C 1.515 176.945 175.900 -0.784 0.000 1.142 29 Y CA 1.038 58.456 58.100 -1.138 0.000 1.314 29 Y CB 0.181 37.961 38.460 -1.134 0.000 0.991 29 Y HN 0.842 nan 8.280 nan 0.000 0.555 30 G N 0.218 108.369 108.800 -1.082 0.000 2.459 30 G HA2 -0.182 3.778 3.960 0.000 0.000 0.685 30 G HA3 -0.182 3.778 3.960 0.000 0.000 0.685 30 G C -1.223 173.383 174.900 -0.491 0.000 1.303 30 G CA -0.948 43.749 45.100 -0.671 0.000 0.907 30 G HN 0.065 nan 8.290 nan 0.000 0.632 31 Q N 0.230 119.975 119.800 -0.092 0.000 2.286 31 Q HA 0.381 4.721 4.340 0.000 0.000 0.290 31 Q C 1.649 177.648 176.000 -0.002 0.000 1.049 31 Q CA 1.860 57.696 55.803 0.054 0.000 0.923 31 Q CB 0.005 28.802 28.738 0.099 0.000 1.183 31 Q HN 2.575 nan 8.270 nan 0.000 0.383 32 G N 2.756 111.561 108.800 0.007 0.000 2.245 32 G HA2 -0.314 3.646 3.960 0.000 0.000 0.264 32 G HA3 -0.314 3.646 3.960 0.000 0.000 0.264 32 G C 0.053 174.901 174.900 -0.086 0.000 0.985 32 G CA 0.396 45.478 45.100 -0.030 0.000 0.625 32 G HN 0.850 nan 8.290 nan 0.000 0.536 33 H N 2.702 121.663 119.070 -0.182 0.000 2.975 33 H HA 0.235 4.791 4.556 0.000 0.000 0.303 33 H C -0.696 174.447 175.328 -0.307 0.000 1.023 33 H CA -0.440 55.444 56.048 -0.273 0.000 1.473 33 H CB 1.573 31.161 29.762 -0.289 0.000 1.498 33 H HN 0.192 nan 8.280 nan 0.000 0.549 34 P HA -0.108 nan 4.420 nan 0.000 0.226 34 P C 0.592 177.895 177.300 0.005 0.000 1.153 34 P CA 0.460 63.450 63.100 -0.184 0.000 0.777 34 P CB 0.133 31.633 31.700 -0.334 0.000 0.794 35 M N 1.174 120.692 119.600 -0.136 0.000 2.184 35 M HA 0.191 4.671 4.480 0.000 0.000 0.351 35 M C -0.464 175.640 176.300 -0.326 0.000 1.395 35 M CA 0.341 55.482 55.300 -0.265 0.000 1.117 35 M CB -0.107 31.964 32.600 -0.881 0.000 1.708 35 M HN -0.319 nan 8.290 nan 0.000 0.468 36 K N 6.964 127.310 120.400 -0.090 0.000 2.575 36 K HA 0.353 4.674 4.320 0.000 0.000 0.236 36 K C -2.236 174.420 176.600 0.093 0.000 0.976 36 K CA -1.504 54.792 56.287 0.014 0.000 0.985 36 K CB 1.162 33.718 32.500 0.093 0.000 1.198 36 K HN 0.366 nan 8.250 nan 0.000 0.464 37 P HA -0.225 nan 4.420 nan 0.000 0.218 37 P C 0.912 178.380 177.300 0.281 0.000 1.146 37 P CA 1.124 64.403 63.100 0.298 0.000 0.813 37 P CB 0.132 32.070 31.700 0.396 0.000 0.778 38 H N 1.408 120.549 119.070 0.118 0.000 2.431 38 H HA -0.190 4.366 4.556 0.000 0.000 0.297 38 H C 1.972 177.278 175.328 -0.038 0.000 1.115 38 H CA 1.901 57.972 56.048 0.040 0.000 1.277 38 H CB -0.396 29.370 29.762 0.006 0.000 1.372 38 H HN 0.083 nan 8.280 nan 0.000 0.516 39 R N 0.202 120.610 120.500 -0.154 0.000 2.159 39 R HA -0.110 4.230 4.340 0.000 0.000 0.237 39 R C 1.459 177.736 176.300 -0.038 0.000 1.131 39 R CA 1.709 57.673 56.100 -0.226 0.000 0.982 39 R CB -0.434 29.778 30.300 -0.146 0.000 0.868 39 R HN 0.342 nan 8.270 nan 0.000 0.453 40 I N 1.309 121.976 120.570 0.162 0.000 2.353 40 I HA -0.113 4.057 4.170 0.000 0.000 0.248 40 I C 2.713 179.043 176.117 0.356 0.000 1.119 40 I CA 1.110 62.616 61.300 0.344 0.000 1.417 40 I CB -1.110 37.141 38.000 0.417 0.000 1.078 40 I HN 0.255 nan 8.210 nan 0.000 0.421 41 R N 0.913 121.580 120.500 0.278 0.000 2.075 41 R HA -0.113 4.227 4.340 0.000 0.000 0.232 41 R C 2.381 178.733 176.300 0.086 0.000 1.126 41 R CA 1.256 57.544 56.100 0.312 0.000 0.963 41 R CB -0.076 30.417 30.300 0.322 0.000 0.858 41 R HN 0.189 nan 8.270 nan 0.000 0.435 42 M N -0.345 119.058 119.600 -0.328 0.000 2.080 42 M HA -0.169 4.311 4.480 0.000 0.000 0.260 42 M C 2.146 178.447 176.300 0.003 0.000 1.068 42 M CA 2.217 57.253 55.300 -0.439 0.000 1.109 42 M CB -0.329 31.826 32.600 -0.743 0.000 1.342 42 M HN 0.202 nan 8.290 nan 0.000 0.405 43 T N -1.245 113.339 114.554 0.050 0.000 2.652 43 T HA -0.244 4.106 4.350 0.000 0.000 0.267 43 T C 1.667 176.485 174.700 0.197 0.000 1.039 43 T CA 2.003 64.192 62.100 0.147 0.000 1.153 43 T CB -0.563 68.447 68.868 0.236 0.000 0.863 43 T HN 0.454 nan 8.240 nan 0.000 0.428 44 H N 1.451 120.575 119.070 0.090 0.000 2.319 44 H HA -0.012 4.544 4.556 0.000 0.000 0.299 44 H C 2.373 177.696 175.328 -0.009 0.000 1.092 44 H CA 1.849 57.865 56.048 -0.052 0.000 1.302 44 H CB -0.391 29.026 29.762 -0.576 0.000 1.373 44 H HN 0.270 nan 8.280 nan 0.000 0.497 45 N N -0.204 118.569 118.700 0.122 0.000 2.120 45 N HA -0.152 4.588 4.740 0.000 0.000 0.188 45 N C 2.019 177.562 175.510 0.054 0.000 1.024 45 N CA 1.160 54.277 53.050 0.111 0.000 0.852 45 N CB -0.112 38.578 38.487 0.338 0.000 1.003 45 N HN 0.343 nan 8.380 nan 0.000 0.424 46 L N 1.779 123.064 121.223 0.104 0.000 2.017 46 L HA -0.139 4.201 4.340 0.000 0.000 0.208 46 L C 2.334 179.269 176.870 0.108 0.000 1.073 46 L CA 1.448 56.330 54.840 0.070 0.000 0.745 46 L CB -0.903 41.193 42.059 0.062 0.000 0.894 46 L HN 0.308 nan 8.230 nan 0.000 0.432 47 L N -2.822 118.449 121.223 0.080 0.000 2.201 47 L HA -0.083 4.257 4.340 0.000 0.000 0.212 47 L C 2.215 179.104 176.870 0.031 0.000 1.105 47 L CA 1.517 56.407 54.840 0.083 0.000 0.775 47 L CB -1.298 40.776 42.059 0.025 0.000 0.913 47 L HN 0.174 nan 8.230 nan 0.000 0.440 48 L N 0.157 121.332 121.223 -0.081 0.000 2.093 48 L HA -0.122 4.218 4.340 0.000 0.000 0.208 48 L C 2.403 179.351 176.870 0.130 0.000 1.085 48 L CA 1.163 56.007 54.840 0.006 0.000 0.755 48 L CB -0.754 41.183 42.059 -0.203 0.000 0.904 48 L HN 0.452 nan 8.230 nan 0.000 0.435 49 N N -0.711 118.012 118.700 0.038 0.000 2.396 49 N HA -0.164 4.577 4.740 0.000 0.000 0.180 49 N C 1.525 177.019 175.510 -0.027 0.000 1.028 49 N CA 1.071 54.120 53.050 -0.003 0.000 0.893 49 N CB -0.018 38.419 38.487 -0.083 0.000 0.967 49 N HN 0.326 nan 8.380 nan 0.000 0.440 50 Y N 0.413 120.708 120.300 -0.008 0.000 2.578 50 Y HA 0.101 4.651 4.550 0.000 0.000 0.297 50 Y C 1.752 177.617 175.900 -0.059 0.000 1.176 50 Y CA 0.460 58.544 58.100 -0.026 0.000 1.315 50 Y CB -0.179 38.261 38.460 -0.034 0.000 1.031 50 Y HN 0.126 nan 8.280 nan 0.000 0.524 51 G N -0.187 108.659 108.800 0.076 0.000 2.148 51 G HA2 -0.315 3.645 3.960 0.000 0.000 0.254 51 G HA3 -0.315 3.645 3.960 0.000 0.000 0.254 51 G C 1.001 175.660 174.900 -0.402 0.000 0.981 51 G CA 0.513 45.490 45.100 -0.204 0.000 0.670 51 G HN 0.445 nan 8.290 nan 0.000 0.528 52 L N -0.316 120.812 121.223 -0.158 0.000 2.362 52 L HA -0.050 4.290 4.340 0.000 0.000 0.219 52 L C 2.709 179.461 176.870 -0.198 0.000 1.134 52 L CA 1.625 56.365 54.840 -0.165 0.000 0.807 52 L CB -0.656 41.347 42.059 -0.093 0.000 0.927 52 L HN 0.640 nan 8.230 nan 0.000 0.447 53 Y N -0.479 119.737 120.300 -0.140 0.000 2.384 53 Y HA -0.183 4.368 4.550 0.000 0.000 0.289 53 Y C 2.399 178.245 175.900 -0.090 0.000 1.152 53 Y CA 0.649 58.663 58.100 -0.142 0.000 1.258 53 Y CB -0.853 37.529 38.460 -0.131 0.000 0.979 53 Y HN -0.034 nan 8.280 nan 0.000 0.549 54 R N 0.700 120.862 120.500 -0.564 0.000 2.189 54 R HA -0.023 4.317 4.340 0.000 0.000 0.223 54 R C 1.335 177.539 176.300 -0.160 0.000 1.092 54 R CA 1.110 56.997 56.100 -0.355 0.000 0.989 54 R CB -0.023 30.007 30.300 -0.450 0.000 0.876 54 R HN 0.357 nan 8.270 nan 0.000 0.457 55 K N 0.067 120.380 120.400 -0.144 0.000 2.355 55 K HA 0.182 4.502 4.320 0.000 0.000 0.198 55 K C 0.809 177.380 176.600 -0.048 0.000 1.039 55 K CA 0.266 56.502 56.287 -0.086 0.000 1.075 55 K CB 0.731 33.179 32.500 -0.087 0.000 0.870 55 K HN 0.228 nan 8.250 nan 0.000 0.540 56 M N -1.025 118.548 119.600 -0.044 0.000 2.618 56 M HA 0.455 4.935 4.480 0.000 0.000 0.281 56 M C -1.324 174.970 176.300 -0.010 0.000 1.267 56 M CA -0.798 54.494 55.300 -0.013 0.000 0.845 56 M CB 2.200 34.795 32.600 -0.007 0.000 1.732 56 M HN -0.256 nan 8.290 nan 0.000 0.461 57 E N 1.807 122.011 120.200 0.008 0.000 2.229 57 E HA 0.514 4.864 4.350 0.000 0.000 0.283 57 E C -1.173 175.363 176.600 -0.106 0.000 1.030 57 E CA -0.344 56.007 56.400 -0.081 0.000 0.836 57 E CB 1.741 31.415 29.700 -0.043 0.000 1.068 57 E HN 0.498 nan 8.360 nan 0.000 0.401 58 I N 3.994 124.450 120.570 -0.191 0.000 2.339 58 I HA 0.245 4.415 4.170 0.000 0.000 0.290 58 I C -0.794 175.165 176.117 -0.263 0.000 0.994 58 I CA -0.617 60.665 61.300 -0.030 0.000 1.191 58 I CB 0.474 38.547 38.000 0.121 0.000 1.343 58 I HN 0.439 nan 8.210 nan 0.000 0.458 59 Y N 4.801 125.032 120.300 -0.114 0.000 2.446 59 Y HA 0.496 5.046 4.550 -0.000 0.000 0.338 59 Y C 0.258 176.161 175.900 0.004 0.000 1.055 59 Y CA -0.800 57.222 58.100 -0.129 0.000 1.101 59 Y CB 1.583 39.817 38.460 -0.378 0.000 1.221 59 Y HN 0.432 nan 8.280 nan 0.000 0.460 60 R N 4.741 125.380 120.500 0.231 0.000 2.229 60 R HA 0.390 4.730 4.340 0.000 0.000 0.328 60 R C -2.645 173.797 176.300 0.238 0.000 1.009 60 R CA -1.787 54.422 56.100 0.183 0.000 0.864 60 R CB 0.622 30.990 30.300 0.112 0.000 1.085 60 R HN 0.437 nan 8.270 nan 0.000 0.453 61 P HA 0.058 nan 4.420 nan 0.000 0.274 61 P C -0.795 176.540 177.300 0.058 0.000 1.237 61 P CA -0.194 63.004 63.100 0.162 0.000 0.793 61 P CB 0.637 32.331 31.700 -0.010 0.000 0.977 62 H N 0.008 119.090 119.070 0.020 0.000 2.603 62 H HA 0.276 4.832 4.556 0.000 0.000 0.370 62 H C -0.383 174.918 175.328 -0.044 0.000 1.225 62 H CA -0.381 55.666 56.048 -0.003 0.000 1.410 62 H CB 0.352 30.112 29.762 -0.004 0.000 1.495 62 H HN 0.292 nan 8.280 nan 0.000 0.602 63 K N 1.054 121.409 120.400 -0.075 0.000 2.338 63 K HA 0.346 4.667 4.320 0.000 0.000 0.290 63 K C -0.005 176.529 176.600 -0.111 0.000 1.069 63 K CA -0.334 55.853 56.287 -0.165 0.000 0.941 63 K CB 0.657 33.108 32.500 -0.083 0.000 1.023 63 K HN 0.674 nan 8.250 nan 0.000 0.477 64 A N 3.016 125.667 122.820 -0.282 0.000 2.540 64 A HA 0.047 4.367 4.320 0.000 0.000 0.239 64 A C 0.656 178.226 177.584 -0.024 0.000 1.061 64 A CA -0.070 51.912 52.037 -0.092 0.000 0.758 64 A CB -0.080 18.824 19.000 -0.161 0.000 0.991 64 A HN 0.771 nan 8.150 nan 0.000 0.502 65 T N -0.636 113.967 114.554 0.082 0.000 2.881 65 T HA 0.556 4.906 4.350 0.000 0.000 0.278 65 T C 1.372 176.152 174.700 0.134 0.000 0.982 65 T CA -0.091 62.074 62.100 0.108 0.000 0.989 65 T CB 1.271 70.197 68.868 0.097 0.000 1.058 65 T HN 1.296 nan 8.240 nan 0.000 0.529 66 A N 0.206 123.135 122.820 0.182 0.000 1.948 66 A HA -0.121 4.199 4.320 0.000 0.000 0.220 66 A C 2.264 179.904 177.584 0.094 0.000 1.177 66 A CA 1.936 54.060 52.037 0.144 0.000 0.636 66 A CB -1.156 17.884 19.000 0.067 0.000 0.815 66 A HN 0.993 nan 8.150 nan 0.000 0.449 67 E N -0.510 119.735 120.200 0.075 0.000 2.058 67 E HA -0.228 4.122 4.350 0.000 0.000 0.194 67 E C 2.076 178.721 176.600 0.075 0.000 0.997 67 E CA 1.528 57.965 56.400 0.062 0.000 0.801 67 E CB -0.165 29.563 29.700 0.048 0.000 0.746 67 E HN 0.761 nan 8.360 nan 0.000 0.450 68 E N 0.111 120.361 120.200 0.083 0.000 2.058 68 E HA -0.210 4.140 4.350 0.000 0.000 0.194 68 E C 2.130 178.797 176.600 0.112 0.000 0.997 68 E CA 1.337 57.791 56.400 0.090 0.000 0.801 68 E CB -0.087 29.672 29.700 0.098 0.000 0.746 68 E HN 0.281 nan 8.360 nan 0.000 0.450 69 M N 0.391 120.068 119.600 0.127 0.000 2.175 69 M HA -0.102 4.378 4.480 0.000 0.000 0.264 69 M C 2.331 178.771 176.300 0.234 0.000 1.063 69 M CA 1.576 56.994 55.300 0.196 0.000 1.119 69 M CB -0.390 32.309 32.600 0.166 0.000 1.377 69 M HN 0.138 nan 8.290 nan 0.000 0.415 70 T N -2.170 112.476 114.554 0.153 0.000 3.227 70 T HA 0.043 4.393 4.350 0.000 0.000 0.257 70 T C 1.428 176.185 174.700 0.094 0.000 1.162 70 T CA 0.277 62.449 62.100 0.120 0.000 1.051 70 T CB -0.208 68.707 68.868 0.077 0.000 0.953 70 T HN 0.156 nan 8.240 nan 0.000 0.535 71 K N 0.104 120.571 120.400 0.111 0.000 2.283 71 K HA 0.017 4.337 4.320 0.000 0.000 0.202 71 K C 1.145 177.828 176.600 0.139 0.000 1.048 71 K CA 0.998 57.347 56.287 0.103 0.000 0.948 71 K CB -0.176 32.383 32.500 0.099 0.000 0.742 71 K HN 0.722 nan 8.250 nan 0.000 0.458 72 Y N -0.737 119.544 120.300 -0.032 0.000 2.784 72 Y HA 0.097 4.648 4.550 0.000 0.000 0.267 72 Y C 0.677 176.477 175.900 -0.167 0.000 1.117 72 Y CA -0.331 57.673 58.100 -0.159 0.000 1.231 72 Y CB 0.593 38.870 38.460 -0.306 0.000 1.441 72 Y HN -0.028 nan 8.280 nan 0.000 0.469 73 H N 1.675 120.701 119.070 -0.072 0.000 2.615 73 H HA 0.192 4.749 4.556 0.000 0.000 0.363 73 H C 0.415 175.711 175.328 -0.055 0.000 1.148 73 H CA 0.483 56.472 56.048 -0.099 0.000 1.401 73 H CB 1.199 31.050 29.762 0.147 0.000 1.461 73 H HN 0.265 nan 8.280 nan 0.000 0.588 74 S N 1.342 117.105 115.700 0.104 0.000 2.572 74 S HA -0.031 4.439 4.470 0.000 0.000 0.279 74 S C 0.817 175.470 174.600 0.088 0.000 1.341 74 S CA -0.757 57.485 58.200 0.068 0.000 1.043 74 S CB 0.822 64.068 63.200 0.076 0.000 0.887 74 S HN 0.493 nan 8.310 nan 0.000 0.516 75 D N 2.260 122.693 120.400 0.054 0.000 2.158 75 D HA -0.137 4.503 4.640 0.000 0.000 0.197 75 D C 1.709 178.025 176.300 0.027 0.000 0.995 75 D CA 1.891 55.912 54.000 0.035 0.000 0.846 75 D CB -0.262 40.555 40.800 0.029 0.000 0.941 75 D HN 0.806 nan 8.370 nan 0.000 0.456 76 E N -0.187 120.053 120.200 0.067 0.000 2.072 76 E HA -0.167 4.183 4.350 0.000 0.000 0.191 76 E C 1.974 178.547 176.600 -0.044 0.000 0.985 76 E CA 0.565 57.023 56.400 0.098 0.000 0.801 76 E CB -0.535 29.299 29.700 0.222 0.000 0.750 76 E HN 0.358 nan 8.360 nan 0.000 0.452 77 Y N 1.278 121.398 120.300 -0.300 0.000 2.145 77 Y HA -0.175 4.376 4.550 0.000 0.000 0.286 77 Y C 1.789 177.492 175.900 -0.328 0.000 1.145 77 Y CA 1.152 58.852 58.100 -0.666 0.000 1.148 77 Y CB -0.171 38.059 38.460 -0.384 0.000 0.981 77 Y HN -0.031 nan 8.280 nan 0.000 0.507 78 I N 0.718 121.122 120.570 -0.277 0.000 2.252 78 I HA -0.268 3.902 4.170 0.000 0.000 0.245 78 I C 2.420 178.338 176.117 -0.331 0.000 1.102 78 I CA 1.507 62.619 61.300 -0.313 0.000 1.385 78 I CB -1.328 36.606 38.000 -0.109 0.000 1.064 78 I HN 0.246 nan 8.210 nan 0.000 0.414 79 K N 0.754 121.029 120.400 -0.208 0.000 2.063 79 K HA -0.253 4.067 4.320 0.000 0.000 0.208 79 K C 2.380 178.851 176.600 -0.215 0.000 1.048 79 K CA 1.616 57.788 56.287 -0.191 0.000 0.928 79 K CB -0.349 32.114 32.500 -0.061 0.000 0.713 79 K HN 0.184 nan 8.250 nan 0.000 0.442 80 F N 1.624 121.383 119.950 -0.318 0.000 2.095 80 F HA -0.204 4.323 4.527 0.000 0.000 0.298 80 F C 1.771 177.310 175.800 -0.434 0.000 1.104 80 F CA 1.412 59.221 58.000 -0.317 0.000 1.232 80 F CB -0.188 38.619 39.000 -0.322 0.000 0.987 80 F HN -0.041 nan 8.300 nan 0.000 0.475 81 L N 0.238 121.085 121.223 -0.626 0.000 2.083 81 L HA -0.202 4.138 4.340 0.000 0.000 0.209 81 L C 2.573 179.019 176.870 -0.706 0.000 1.083 81 L CA 1.313 55.752 54.840 -0.669 0.000 0.752 81 L CB -0.678 41.118 42.059 -0.439 0.000 0.899 81 L HN 0.123 nan 8.230 nan 0.000 0.433 82 R N -0.774 119.186 120.500 -0.901 0.000 2.189 82 R HA -0.054 4.287 4.340 0.000 0.000 0.223 82 R C 2.193 178.121 176.300 -0.619 0.000 1.092 82 R CA 1.276 56.742 56.100 -1.057 0.000 0.989 82 R CB -0.105 29.613 30.300 -0.969 0.000 0.876 82 R HN 0.323 nan 8.270 nan 0.000 0.457 83 S N 0.409 115.758 115.700 -0.583 0.000 2.502 83 S HA 0.062 4.532 4.470 0.000 0.000 0.228 83 S C 0.663 174.900 174.600 -0.604 0.000 1.061 83 S CA -0.406 57.511 58.200 -0.472 0.000 0.935 83 S CB 0.164 63.159 63.200 -0.342 0.000 0.809 83 S HN 0.082 nan 8.310 nan 0.000 0.510 84 I N 3.161 123.196 120.570 -0.891 0.000 2.598 84 I HA 0.167 4.337 4.170 0.000 0.000 0.284 84 I C 0.017 175.829 176.117 -0.508 0.000 1.140 84 I CA 0.188 60.960 61.300 -0.880 0.000 1.420 84 I CB 0.111 37.370 38.000 -1.234 0.000 1.387 84 I HN 0.061 nan 8.210 nan 0.000 0.553 85 R N 6.563 126.867 120.500 -0.328 0.000 2.808 85 R HA 0.397 4.737 4.340 0.000 0.000 0.272 85 R C -2.103 174.130 176.300 -0.113 0.000 0.995 85 R CA -1.455 54.525 56.100 -0.201 0.000 0.917 85 R CB 1.161 31.378 30.300 -0.139 0.000 1.217 85 R HN 0.265 nan 8.270 nan 0.000 0.471 86 P HA -0.201 nan 4.420 nan 0.000 0.218 86 P C 0.382 177.685 177.300 0.005 0.000 1.148 86 P CA 1.336 64.426 63.100 -0.017 0.000 0.822 86 P CB 0.131 31.834 31.700 0.005 0.000 0.784 87 D N -0.966 119.433 120.400 -0.001 0.000 2.317 87 D HA -0.102 4.538 4.640 0.000 0.000 0.211 87 D C 0.748 177.067 176.300 0.033 0.000 0.966 87 D CA 0.798 54.807 54.000 0.015 0.000 0.876 87 D CB -0.531 40.274 40.800 0.008 0.000 0.927 87 D HN 0.253 nan 8.370 nan 0.000 0.519 88 N N -0.224 118.501 118.700 0.041 0.000 2.200 88 N HA 0.068 4.808 4.740 0.000 0.000 0.224 88 N C 1.436 177.057 175.510 0.184 0.000 1.179 88 N CA -0.272 52.845 53.050 0.112 0.000 0.877 88 N CB -0.167 38.411 38.487 0.153 0.000 1.072 88 N HN 0.067 nan 8.380 nan 0.000 0.519 89 M N 0.562 120.231 119.600 0.115 0.000 2.106 89 M HA -0.179 4.301 4.480 0.000 0.000 0.259 89 M C 1.755 178.162 176.300 0.178 0.000 1.068 89 M CA 2.088 57.476 55.300 0.146 0.000 1.100 89 M CB -0.266 32.390 32.600 0.094 0.000 1.351 89 M HN 0.381 nan 8.290 nan 0.000 0.404 90 S N 0.040 115.813 115.700 0.122 0.000 2.440 90 S HA -0.171 4.299 4.470 0.000 0.000 0.238 90 S C 1.373 176.025 174.600 0.086 0.000 1.010 90 S CA 1.412 59.667 58.200 0.092 0.000 0.972 90 S CB -0.686 62.551 63.200 0.061 0.000 0.774 90 S HN 0.602 nan 8.310 nan 0.000 0.501 91 E N -0.473 119.792 120.200 0.108 0.000 2.318 91 E HA 0.050 4.400 4.350 0.000 0.000 0.193 91 E C 0.356 176.932 176.600 -0.040 0.000 0.998 91 E CA 0.527 56.934 56.400 0.012 0.000 0.859 91 E CB -0.101 29.575 29.700 -0.039 0.000 0.812 91 E HN 0.697 nan 8.360 nan 0.000 0.492 92 Y N 0.939 121.299 120.300 0.098 0.000 2.607 92 Y HA 0.054 4.604 4.550 0.000 0.000 0.266 92 Y C 2.182 178.169 175.900 0.145 0.000 1.178 92 Y CA -0.062 58.135 58.100 0.163 0.000 1.226 92 Y CB 0.442 39.069 38.460 0.277 0.000 1.144 92 Y HN 0.034 nan 8.280 nan 0.000 0.528 93 S N -0.127 115.688 115.700 0.192 0.000 2.387 93 S HA -0.310 4.160 4.470 0.000 0.000 0.230 93 S C 2.108 176.756 174.600 0.080 0.000 1.035 93 S CA 1.820 60.098 58.200 0.130 0.000 1.014 93 S CB -0.074 63.172 63.200 0.077 0.000 0.836 93 S HN 0.364 nan 8.310 nan 0.000 0.466 94 K N 1.203 121.629 120.400 0.044 0.000 2.007 94 K HA 0.013 4.333 4.320 0.000 0.000 0.206 94 K C 2.314 178.863 176.600 -0.086 0.000 1.047 94 K CA 1.665 57.936 56.287 -0.025 0.000 0.937 94 K CB -0.751 31.724 32.500 -0.042 0.000 0.718 94 K HN 0.355 nan 8.250 nan 0.000 0.438 95 Q N 0.045 119.827 119.800 -0.030 0.000 2.124 95 Q HA -0.023 4.317 4.340 0.000 0.000 0.202 95 Q C 2.135 177.934 176.000 -0.334 0.000 0.977 95 Q CA 2.000 57.693 55.803 -0.182 0.000 0.850 95 Q CB -0.237 28.634 28.738 0.222 0.000 0.901 95 Q HN 0.355 nan 8.270 nan 0.000 0.429 96 M N -0.196 119.412 119.600 0.013 0.000 2.108 96 M HA -0.270 4.211 4.480 0.000 0.000 0.261 96 M C 2.103 178.413 176.300 0.017 0.000 1.066 96 M CA 1.697 57.076 55.300 0.131 0.000 1.107 96 M CB -0.217 32.548 32.600 0.276 0.000 1.356 96 M HN 0.244 nan 8.290 nan 0.000 0.406 97 Q N -0.620 119.157 119.800 -0.039 0.000 2.046 97 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 97 Q C 2.154 178.057 176.000 -0.160 0.000 0.975 97 Q CA 1.223 56.987 55.803 -0.064 0.000 0.836 97 Q CB -0.287 28.417 28.738 -0.056 0.000 0.896 97 Q HN 0.411 nan 8.270 nan 0.000 0.428 98 R N 0.095 120.398 120.500 -0.328 0.000 2.091 98 R HA -0.148 4.192 4.340 0.000 0.000 0.238 98 R C 0.957 176.942 176.300 -0.525 0.000 1.136 98 R CA 1.340 57.125 56.100 -0.525 0.000 0.959 98 R CB 0.018 29.797 30.300 -0.868 0.000 0.856 98 R HN 0.230 nan 8.270 nan 0.000 0.437 99 F N 0.142 119.970 119.950 -0.204 0.000 2.693 99 F HA 0.207 4.734 4.527 0.000 0.000 0.303 99 F C 0.514 176.296 175.800 -0.030 0.000 1.097 99 F CA -0.348 57.553 58.000 -0.166 0.000 1.330 99 F CB -0.383 38.507 39.000 -0.183 0.000 1.067 99 F HN 0.077 nan 8.300 nan 0.000 0.565 100 N N 0.789 119.548 118.700 0.099 0.000 2.756 100 N HA -0.182 4.558 4.740 0.000 0.000 0.248 100 N C -1.353 174.278 175.510 0.201 0.000 1.062 100 N CA 0.287 53.404 53.050 0.111 0.000 0.696 100 N CB -1.223 37.306 38.487 0.070 0.000 0.946 100 N HN 0.013 nan 8.380 nan 0.000 0.548 101 V N -0.575 119.501 119.914 0.269 0.000 2.628 101 V HA 0.830 4.950 4.120 0.000 0.000 0.306 101 V C 1.348 177.607 176.094 0.275 0.000 1.045 101 V CA 0.335 62.850 62.300 0.358 0.000 0.905 101 V CB 1.606 33.779 31.823 0.583 0.000 0.997 101 V HN 0.604 nan 8.190 nan 0.000 0.436 102 G N 3.410 112.361 108.800 0.251 0.000 2.164 102 G HA2 -0.120 3.841 3.960 0.000 0.000 0.154 102 G HA3 -0.120 3.841 3.960 0.000 0.000 0.154 102 G C -0.010 174.988 174.900 0.163 0.000 1.014 102 G CA 0.431 45.646 45.100 0.192 0.000 0.683 102 G HN 0.741 nan 8.290 nan 0.000 0.500 103 E N -0.292 120.015 120.200 0.179 0.000 3.605 103 E HA 0.298 4.649 4.350 0.000 0.000 0.221 103 E C 1.368 178.097 176.600 0.215 0.000 1.151 103 E CA 0.583 57.075 56.400 0.153 0.000 0.821 103 E CB -0.506 29.258 29.700 0.108 0.000 3.186 103 E HN -0.138 nan 8.360 nan 0.000 0.565 104 D N -0.486 120.040 120.400 0.211 0.000 2.190 104 D HA -0.078 4.562 4.640 0.000 0.000 0.200 104 D C 0.041 176.676 176.300 0.558 0.000 0.992 104 D CA 1.009 55.223 54.000 0.356 0.000 0.854 104 D CB -0.035 40.883 40.800 0.198 0.000 0.936 104 D HN 0.131 nan 8.370 nan 0.000 0.462 105 C N 2.744 122.256 119.300 0.353 0.000 2.566 105 C HA 0.358 4.818 4.460 0.000 0.000 0.300 105 C C -2.109 173.126 174.990 0.409 0.000 1.147 105 C CA -1.568 57.629 59.018 0.298 0.000 1.644 105 C CB 0.217 27.966 27.740 0.016 0.000 1.691 105 C HN 0.191 nan 8.230 nan 0.000 0.440 106 P HA 0.257 nan 4.420 nan 0.000 0.276 106 P C -0.538 176.882 177.300 0.199 0.000 1.261 106 P CA 0.047 63.310 63.100 0.273 0.000 0.800 106 P CB 1.012 32.837 31.700 0.209 0.000 1.066 107 V N 1.934 121.896 119.914 0.079 0.000 2.432 107 V HA 0.285 4.406 4.120 0.000 0.000 0.271 107 V C 0.249 176.308 176.094 -0.057 0.000 1.046 107 V CA 0.193 62.424 62.300 -0.114 0.000 0.945 107 V CB -0.874 30.900 31.823 -0.082 0.000 0.992 107 V HN 0.470 nan 8.190 nan 0.000 0.471 108 F N 1.421 121.240 119.950 -0.218 0.000 2.620 108 F HA 0.677 5.204 4.527 0.000 0.000 0.320 108 F C -0.207 175.516 175.800 -0.128 0.000 1.069 108 F CA -1.705 56.189 58.000 -0.176 0.000 0.953 108 F CB 0.752 39.601 39.000 -0.251 0.000 1.322 108 F HN 0.275 nan 8.300 nan 0.000 0.479 109 D N 1.171 121.666 120.400 0.159 0.000 2.487 109 D HA 0.335 4.975 4.640 0.000 0.000 0.243 109 D C 1.195 177.607 176.300 0.187 0.000 1.154 109 D CA 1.947 56.008 54.000 0.101 0.000 0.876 109 D CB 0.836 41.705 40.800 0.114 0.000 1.161 109 D HN 1.101 nan 8.370 nan 0.000 0.478 110 G N 2.009 110.856 108.800 0.077 0.000 2.148 110 G HA2 -0.347 3.613 3.960 0.000 0.000 0.254 110 G HA3 -0.347 3.613 3.960 0.000 0.000 0.254 110 G C 1.046 175.941 174.900 -0.007 0.000 0.981 110 G CA 0.520 45.748 45.100 0.214 0.000 0.670 110 G HN 0.516 nan 8.290 nan 0.000 0.528 111 L N -0.209 120.725 121.223 -0.482 0.000 2.010 111 L HA -0.047 4.293 4.340 0.000 0.000 0.219 111 L C 2.325 178.905 176.870 -0.484 0.000 1.077 111 L CA 3.361 57.611 54.840 -0.983 0.000 0.773 111 L CB -0.789 40.488 42.059 -1.303 0.000 0.892 111 L HN 0.383 nan 8.230 nan 0.000 0.436 112 F N 0.507 120.185 119.950 -0.454 0.000 2.134 112 F HA -0.174 4.353 4.527 0.000 0.000 0.299 112 F C 2.404 178.056 175.800 -0.247 0.000 1.097 112 F CA 2.007 59.799 58.000 -0.347 0.000 1.264 112 F CB -0.344 38.469 39.000 -0.312 0.000 1.001 112 F HN 0.283 nan 8.300 nan 0.000 0.479 113 E N -0.627 119.453 120.200 -0.201 0.000 2.085 113 E HA -0.278 4.072 4.350 0.000 0.000 0.194 113 E C 2.188 178.553 176.600 -0.392 0.000 0.994 113 E CA 1.555 57.824 56.400 -0.219 0.000 0.801 113 E CB -0.576 29.162 29.700 0.064 0.000 0.743 113 E HN 0.538 nan 8.360 nan 0.000 0.453 114 F N 1.075 120.556 119.950 -0.781 0.000 2.126 114 F HA -0.282 4.245 4.527 0.000 0.000 0.299 114 F C 2.273 177.794 175.800 -0.466 0.000 1.096 114 F CA 1.383 58.851 58.000 -0.888 0.000 1.255 114 F CB -0.188 38.315 39.000 -0.829 0.000 0.997 114 F HN 0.040 nan 8.300 nan 0.000 0.479 115 C N 0.586 119.615 119.300 -0.452 0.000 2.429 115 C HA -0.191 4.269 4.460 0.000 0.000 0.277 115 C C 2.669 177.336 174.990 -0.538 0.000 1.262 115 C CA 1.220 59.957 59.018 -0.468 0.000 1.733 115 C CB -1.380 26.110 27.740 -0.416 0.000 2.010 115 C HN 0.566 nan 8.230 nan 0.000 0.483 116 Q N 0.348 119.753 119.800 -0.659 0.000 2.084 116 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 116 Q C 2.249 177.996 176.000 -0.422 0.000 0.978 116 Q CA 1.293 56.767 55.803 -0.548 0.000 0.844 116 Q CB -0.239 28.177 28.738 -0.537 0.000 0.898 116 Q HN 0.676 nan 8.270 nan 0.000 0.426 117 L N 0.472 121.454 121.223 -0.401 0.000 2.027 117 L HA -0.173 4.167 4.340 0.000 0.000 0.206 117 L C 2.733 179.394 176.870 -0.349 0.000 1.074 117 L CA 1.436 56.080 54.840 -0.327 0.000 0.745 117 L CB -0.612 41.300 42.059 -0.245 0.000 0.898 117 L HN 0.309 nan 8.230 nan 0.000 0.433 118 S N -1.606 113.827 115.700 -0.446 0.000 2.383 118 S HA -0.165 4.306 4.470 0.000 0.000 0.227 118 S C 1.921 176.353 174.600 -0.279 0.000 1.026 118 S CA 1.577 59.555 58.200 -0.370 0.000 0.981 118 S CB -0.734 62.184 63.200 -0.469 0.000 0.818 118 S HN 0.332 nan 8.310 nan 0.000 0.472 119 T N 2.007 116.390 114.554 -0.285 0.000 2.737 119 T HA 0.065 4.415 4.350 0.000 0.000 0.265 119 T C 2.082 176.621 174.700 -0.268 0.000 1.038 119 T CA 1.376 63.345 62.100 -0.218 0.000 1.144 119 T CB -1.232 67.525 68.868 -0.185 0.000 0.866 119 T HN 0.627 nan 8.240 nan 0.000 0.434 120 G N 1.065 109.632 108.800 -0.388 0.000 2.469 120 G HA2 -0.149 3.811 3.960 0.000 0.000 0.220 120 G HA3 -0.149 3.811 3.960 0.000 0.000 0.220 120 G C 1.705 176.338 174.900 -0.445 0.000 1.136 120 G CA 1.111 45.841 45.100 -0.617 0.000 0.759 120 G HN 0.577 nan 8.290 nan 0.000 0.562 121 G N 0.433 109.021 108.800 -0.352 0.000 2.418 121 G HA2 -0.116 3.844 3.960 0.000 0.000 0.217 121 G HA3 -0.116 3.844 3.960 0.000 0.000 0.217 121 G C 2.140 176.735 174.900 -0.509 0.000 1.158 121 G CA 1.455 46.314 45.100 -0.403 0.000 0.771 121 G HN 0.451 nan 8.290 nan 0.000 0.545 122 S N 0.003 115.510 115.700 -0.322 0.000 2.357 122 S HA -0.069 4.401 4.470 0.000 0.000 0.221 122 S C 2.482 176.948 174.600 -0.223 0.000 1.031 122 S CA 1.051 59.102 58.200 -0.248 0.000 0.982 122 S CB -0.255 62.857 63.200 -0.147 0.000 0.853 122 S HN 0.164 nan 8.310 nan 0.000 0.458 123 V N 2.186 121.997 119.914 -0.173 0.000 2.358 123 V HA -0.159 3.961 4.120 0.000 0.000 0.246 123 V C 2.681 178.707 176.094 -0.114 0.000 1.047 123 V CA 1.630 63.879 62.300 -0.086 0.000 1.035 123 V CB -1.215 30.609 31.823 0.001 0.000 0.658 123 V HN 0.530 nan 8.190 nan 0.000 0.452 124 A N 0.567 123.271 122.820 -0.194 0.000 1.902 124 A HA -0.104 4.216 4.320 0.000 0.000 0.217 124 A C 2.423 179.746 177.584 -0.436 0.000 1.181 124 A CA 1.988 53.865 52.037 -0.265 0.000 0.623 124 A CB -1.236 17.583 19.000 -0.301 0.000 0.818 124 A HN 0.524 nan 8.150 nan 0.000 0.443 125 G N -0.530 107.850 108.800 -0.701 0.000 2.418 125 G HA2 -0.001 3.959 3.960 0.000 0.000 0.217 125 G HA3 -0.001 3.959 3.960 0.000 0.000 0.217 125 G C 1.754 176.561 174.900 -0.155 0.000 1.158 125 G CA 1.470 46.326 45.100 -0.406 0.000 0.771 125 G HN 0.812 nan 8.290 nan 0.000 0.545 126 A N 0.129 122.866 122.820 -0.137 0.000 1.908 126 A HA 0.036 4.356 4.320 0.000 0.000 0.218 126 A C 2.612 180.193 177.584 -0.005 0.000 1.181 126 A CA 1.917 53.926 52.037 -0.047 0.000 0.627 126 A CB -0.649 18.336 19.000 -0.025 0.000 0.818 126 A HN 0.270 nan 8.150 nan 0.000 0.445 127 V N -0.009 119.889 119.914 -0.026 0.000 2.343 127 V HA -0.236 3.885 4.120 0.000 0.000 0.247 127 V C 2.560 178.638 176.094 -0.026 0.000 1.051 127 V CA 2.420 64.717 62.300 -0.006 0.000 1.036 127 V CB -0.607 31.202 31.823 -0.024 0.000 0.654 127 V HN 0.593 nan 8.190 nan 0.000 0.451 128 K N 0.261 120.636 120.400 -0.041 0.000 2.063 128 K HA -0.131 4.189 4.320 0.000 0.000 0.208 128 K C 1.899 178.492 176.600 -0.012 0.000 1.048 128 K CA 1.630 57.898 56.287 -0.031 0.000 0.928 128 K CB -0.527 31.968 32.500 -0.010 0.000 0.713 128 K HN 0.403 nan 8.250 nan 0.000 0.442 129 L N 0.431 121.656 121.223 0.003 0.000 2.027 129 L HA -0.188 4.153 4.340 0.000 0.000 0.206 129 L C 2.032 178.930 176.870 0.047 0.000 1.074 129 L CA 1.171 56.026 54.840 0.026 0.000 0.745 129 L CB -0.578 41.493 42.059 0.020 0.000 0.898 129 L HN 0.228 nan 8.230 nan 0.000 0.433 130 N N 0.534 119.264 118.700 0.050 0.000 2.094 130 N HA -0.182 4.558 4.740 0.000 0.000 0.191 130 N C 1.768 177.129 175.510 -0.250 0.000 1.023 130 N CA 1.327 54.358 53.050 -0.031 0.000 0.857 130 N CB -0.226 38.280 38.487 0.031 0.000 1.013 130 N HN 0.278 nan 8.380 nan 0.000 0.426 131 R N 0.761 121.158 120.500 -0.172 0.000 2.323 131 R HA 0.096 4.436 4.340 0.000 0.000 0.198 131 R C -0.017 176.217 176.300 -0.109 0.000 0.988 131 R CA 0.073 56.070 56.100 -0.172 0.000 1.041 131 R CB -0.023 30.215 30.300 -0.104 0.000 0.926 131 R HN 0.305 nan 8.270 nan 0.000 0.476 132 Q N -0.435 119.323 119.800 -0.071 0.000 2.475 132 Q HA -0.274 4.066 4.340 0.000 0.000 0.280 132 Q C 0.129 176.120 176.000 -0.014 0.000 1.234 132 Q CA 0.660 56.445 55.803 -0.031 0.000 0.873 132 Q CB -1.335 27.378 28.738 -0.042 0.000 1.256 132 Q HN 0.500 nan 8.270 nan 0.000 0.475 133 Q N -0.859 118.936 119.800 -0.008 0.000 2.282 133 Q HA 0.152 4.492 4.340 0.000 0.000 0.206 133 Q C 0.370 176.389 176.000 0.032 0.000 0.878 133 Q CA 0.638 56.447 55.803 0.010 0.000 0.944 133 Q CB 1.303 30.045 28.738 0.006 0.000 1.100 133 Q HN 0.241 nan 8.270 nan 0.000 0.509 134 T N -1.094 113.479 114.554 0.032 0.000 2.821 134 T HA 0.132 4.482 4.350 0.000 0.000 0.306 134 T C -0.761 173.961 174.700 0.038 0.000 1.313 134 T CA -0.624 61.503 62.100 0.046 0.000 1.012 134 T CB 1.587 70.495 68.868 0.066 0.000 1.298 134 T HN -0.113 nan 8.240 nan 0.000 0.502 135 D N 1.225 121.648 120.400 0.039 0.000 2.277 135 D HA 0.212 4.852 4.640 0.000 0.000 0.209 135 D C 0.357 176.677 176.300 0.034 0.000 0.970 135 D CA 0.819 54.840 54.000 0.035 0.000 0.874 135 D CB 0.433 41.253 40.800 0.033 0.000 0.982 135 D HN 0.430 nan 8.370 nan 0.000 0.504 136 M N 0.256 119.879 119.600 0.038 0.000 2.446 136 M HA 0.534 5.014 4.480 0.000 0.000 0.294 136 M C -1.428 174.899 176.300 0.044 0.000 1.158 136 M CA -0.622 54.696 55.300 0.030 0.000 0.899 136 M CB 3.349 35.965 32.600 0.028 0.000 1.687 136 M HN -0.232 nan 8.290 nan 0.000 0.455 137 A N 2.488 125.324 122.820 0.027 0.000 2.355 137 A HA 0.873 5.193 4.320 0.000 0.000 0.317 137 A C -1.170 176.388 177.584 -0.044 0.000 1.094 137 A CA -0.659 51.421 52.037 0.073 0.000 0.764 137 A CB 1.373 20.431 19.000 0.098 0.000 1.230 137 A HN 0.587 nan 8.150 nan 0.000 0.448 138 V N 2.491 122.370 119.914 -0.059 0.000 2.487 138 V HA 0.462 4.582 4.120 0.000 0.000 0.298 138 V C -0.571 175.264 176.094 -0.432 0.000 1.028 138 V CA -0.655 61.407 62.300 -0.397 0.000 0.860 138 V CB 1.690 33.224 31.823 -0.481 0.000 0.991 138 V HN 0.878 nan 8.190 nan 0.000 0.427 139 N N 3.159 121.526 118.700 -0.555 0.000 2.664 139 N HA 0.314 5.054 4.740 0.000 0.000 0.257 139 N C 0.152 175.410 175.510 -0.421 0.000 1.108 139 N CA -0.571 52.227 53.050 -0.422 0.000 0.822 139 N CB 0.708 39.032 38.487 -0.271 0.000 1.199 139 N HN 0.670 nan 8.380 nan 0.000 0.529 140 W N 2.100 123.215 121.300 -0.309 0.000 2.595 140 W HA 0.070 4.730 4.660 0.000 0.000 0.257 140 W C 1.853 178.159 176.519 -0.356 0.000 1.267 140 W CA 0.207 57.251 57.345 -0.502 0.000 1.300 140 W CB 0.334 29.556 29.460 -0.397 0.000 1.120 140 W HN 0.622 nan 8.180 nan 0.000 0.618 141 A N 0.486 123.328 122.820 0.036 0.000 2.167 141 A HA 0.237 4.557 4.320 0.000 0.000 0.214 141 A C 1.497 179.059 177.584 -0.037 0.000 1.151 141 A CA 1.133 53.191 52.037 0.034 0.000 0.735 141 A CB -0.840 18.149 19.000 -0.018 0.000 0.802 141 A HN 0.159 nan 8.150 nan 0.000 0.467 142 G N -2.650 106.104 108.800 -0.077 0.000 2.574 142 G HA2 0.467 4.428 3.960 0.000 0.000 0.248 142 G HA3 0.467 4.428 3.960 0.000 0.000 0.248 142 G C 0.907 175.804 174.900 -0.004 0.000 1.422 142 G CA -0.183 44.879 45.100 -0.064 0.000 1.051 142 G HN 1.419 nan 8.290 nan 0.000 0.560 143 G N -1.996 106.815 108.800 0.018 0.000 2.171 143 G HA2 -0.122 3.838 3.960 0.000 0.000 0.238 143 G HA3 -0.122 3.838 3.960 0.000 0.000 0.238 143 G C 0.131 175.062 174.900 0.052 0.000 1.039 143 G CA 0.103 45.234 45.100 0.052 0.000 0.759 143 G HN 0.672 nan 8.290 nan 0.000 0.501 144 L N 1.740 123.026 121.223 0.105 0.000 2.376 144 L HA 0.275 4.615 4.340 0.000 0.000 0.250 144 L C 1.870 178.872 176.870 0.220 0.000 1.335 144 L CA 0.655 55.603 54.840 0.180 0.000 1.214 144 L CB -0.954 41.235 42.059 0.216 0.000 1.395 144 L HN 0.609 nan 8.230 nan 0.000 0.424 145 H N -2.238 116.842 119.070 0.017 0.000 2.546 145 H HA 0.002 4.558 4.556 0.000 0.000 0.277 145 H C 1.003 176.294 175.328 -0.061 0.000 1.004 145 H CA 0.431 56.452 56.048 -0.045 0.000 1.231 145 H CB 0.212 29.969 29.762 -0.008 0.000 1.382 145 H HN 0.507 nan 8.280 nan 0.000 0.580 146 H N 1.162 120.399 119.070 0.279 0.000 2.547 146 H HA 0.336 4.892 4.556 0.000 0.000 0.272 146 H C 1.145 176.546 175.328 0.122 0.000 0.971 146 H CA 0.438 56.553 56.048 0.112 0.000 1.245 146 H CB 0.005 29.875 29.762 0.180 0.000 1.440 146 H HN 0.461 nan 8.280 nan 0.000 0.540 147 A N 2.631 125.631 122.820 0.301 0.000 2.540 147 A HA 0.157 4.477 4.320 0.000 0.000 0.239 147 A C 0.475 178.241 177.584 0.302 0.000 1.061 147 A CA 0.157 52.378 52.037 0.307 0.000 0.758 147 A CB 0.358 19.593 19.000 0.390 0.000 0.991 147 A HN 0.081 nan 8.150 nan 0.000 0.502 148 K N 1.513 122.059 120.400 0.244 0.000 2.258 148 K HA 0.285 4.605 4.320 0.000 0.000 0.236 148 K C 0.946 177.639 176.600 0.155 0.000 1.008 148 K CA -0.842 55.547 56.287 0.171 0.000 0.869 148 K CB 1.158 33.676 32.500 0.029 0.000 1.171 148 K HN 0.734 nan 8.250 nan 0.000 0.447 149 K N 0.480 120.836 120.400 -0.074 0.000 2.074 149 K HA -0.113 4.207 4.320 0.000 0.000 0.209 149 K C 0.482 177.030 176.600 -0.087 0.000 1.048 149 K CA 1.743 57.778 56.287 -0.420 0.000 0.926 149 K CB 0.058 32.218 32.500 -0.567 0.000 0.713 149 K HN 0.365 nan 8.250 nan 0.000 0.444 150 S N -0.142 115.445 115.700 -0.188 0.000 2.902 150 S HA 0.171 4.641 4.470 0.000 0.000 0.250 150 S C -1.316 172.940 174.600 -0.573 0.000 1.046 150 S CA -0.619 57.402 58.200 -0.297 0.000 1.069 150 S CB 0.753 63.946 63.200 -0.011 0.000 0.967 150 S HN 0.364 nan 8.310 nan 0.000 0.530 151 E N 0.934 120.643 120.200 -0.819 0.000 2.381 151 E HA 0.583 4.933 4.350 0.000 0.000 0.286 151 E C -1.110 175.337 176.600 -0.255 0.000 0.960 151 E CA -0.509 55.610 56.400 -0.469 0.000 0.793 151 E CB 1.582 31.189 29.700 -0.155 0.000 1.225 151 E HN 0.260 nan 8.360 nan 0.000 0.420 152 A N 2.242 125.074 122.820 0.021 0.000 2.332 152 A HA 0.663 4.983 4.320 0.000 0.000 0.258 152 A C -0.278 177.350 177.584 0.073 0.000 1.087 152 A CA 0.146 52.273 52.037 0.150 0.000 0.802 152 A CB 1.269 20.380 19.000 0.186 0.000 1.042 152 A HN 0.406 nan 8.150 nan 0.000 0.489 153 S N -0.543 115.199 115.700 0.070 0.000 2.542 153 S HA 0.510 4.980 4.470 0.000 0.000 0.276 153 S C 0.108 174.740 174.600 0.052 0.000 1.148 153 S CA 0.632 58.886 58.200 0.090 0.000 0.886 153 S CB 0.718 63.997 63.200 0.131 0.000 1.109 153 S HN 2.683 nan 8.310 nan 0.000 0.458 154 G N 3.062 111.758 108.800 -0.172 0.000 2.395 154 G HA2 -0.206 3.754 3.960 0.000 0.000 0.300 154 G HA3 -0.206 3.754 3.960 0.000 0.000 0.300 154 G C 0.445 175.083 174.900 -0.435 0.000 0.998 154 G CA 0.692 45.334 45.100 -0.764 0.000 1.046 154 G HN 1.630 nan 8.290 nan 0.000 0.513 155 F N -4.317 115.646 119.950 0.022 0.000 2.656 155 F HA -0.252 4.275 4.527 0.000 0.000 0.381 155 F C 1.387 177.282 175.800 0.159 0.000 0.603 155 F CA -0.320 57.790 58.000 0.185 0.000 1.335 155 F CB -2.236 36.916 39.000 0.253 0.000 1.836 155 F HN 0.579 nan 8.300 nan 0.000 0.290 156 C N 0.376 119.796 119.300 0.200 0.000 2.341 156 C HA 0.633 5.093 4.460 0.000 0.000 0.338 156 C C 1.493 176.500 174.990 0.029 0.000 1.257 156 C CA -0.238 58.927 59.018 0.246 0.000 1.883 156 C CB 0.719 28.658 27.740 0.330 0.000 2.334 156 C HN 0.342 nan 8.230 nan 0.000 0.524 157 Y N 0.917 121.418 120.300 0.334 0.000 2.664 157 Y HA 0.327 4.877 4.550 0.000 0.000 0.278 157 Y C 0.702 176.723 175.900 0.202 0.000 1.130 157 Y CA 0.114 58.386 58.100 0.287 0.000 1.260 157 Y CB -0.040 38.525 38.460 0.174 0.000 1.369 157 Y HN 0.364 nan 8.280 nan 0.000 0.499 158 V N 1.661 121.742 119.914 0.279 0.000 2.540 158 V HA 0.246 4.366 4.120 0.000 0.000 0.302 158 V C -0.614 175.658 176.094 0.296 0.000 1.035 158 V CA -1.178 61.193 62.300 0.118 0.000 0.873 158 V CB 1.663 33.467 31.823 -0.031 0.000 0.992 158 V HN 0.210 nan 8.190 nan 0.000 0.428 159 N N 4.104 123.140 118.700 0.561 0.000 2.663 159 N HA 0.036 4.776 4.740 0.000 0.000 0.250 159 N C 1.064 176.690 175.510 0.193 0.000 1.129 159 N CA -0.109 53.138 53.050 0.328 0.000 0.995 159 N CB 0.749 39.388 38.487 0.253 0.000 1.324 159 N HN 0.839 nan 8.380 nan 0.000 0.512 160 D N 2.975 123.443 120.400 0.113 0.000 2.178 160 D HA -0.186 4.455 4.640 0.000 0.000 0.201 160 D C 1.637 177.944 176.300 0.013 0.000 0.980 160 D CA 0.799 54.820 54.000 0.035 0.000 0.842 160 D CB 0.160 40.946 40.800 -0.025 0.000 0.948 160 D HN 0.501 nan 8.370 nan 0.000 0.472 161 I N 0.676 121.255 120.570 0.015 0.000 2.202 161 I HA -0.217 3.953 4.170 0.000 0.000 0.242 161 I C 2.711 178.809 176.117 -0.031 0.000 1.091 161 I CA 0.584 61.877 61.300 -0.013 0.000 1.368 161 I CB -0.195 37.778 38.000 -0.046 0.000 1.058 161 I HN -0.107 nan 8.210 nan 0.000 0.410 162 V N 1.253 121.121 119.914 -0.076 0.000 2.407 162 V HA -0.248 3.873 4.120 0.000 0.000 0.248 162 V C 2.420 178.504 176.094 -0.016 0.000 1.055 162 V CA 1.620 63.852 62.300 -0.113 0.000 1.049 162 V CB -0.504 30.934 31.823 -0.642 0.000 0.662 162 V HN 0.359 nan 8.190 nan 0.000 0.455 163 L N 0.140 121.358 121.223 -0.009 0.000 2.017 163 L HA -0.165 4.175 4.340 0.000 0.000 0.208 163 L C 2.752 179.645 176.870 0.037 0.000 1.073 163 L CA 1.686 56.552 54.840 0.043 0.000 0.745 163 L CB -0.864 41.238 42.059 0.071 0.000 0.894 163 L HN 0.357 nan 8.230 nan 0.000 0.432 164 A N 0.201 123.028 122.820 0.012 0.000 1.933 164 A HA -0.162 4.158 4.320 0.000 0.000 0.218 164 A C 2.222 179.812 177.584 0.009 0.000 1.175 164 A CA 1.474 53.508 52.037 -0.004 0.000 0.628 164 A CB -0.634 18.347 19.000 -0.032 0.000 0.814 164 A HN 0.358 nan 8.150 nan 0.000 0.444 165 I N -0.407 120.172 120.570 0.015 0.000 2.252 165 I HA -0.241 3.929 4.170 0.000 0.000 0.245 165 I C 2.326 178.445 176.117 0.003 0.000 1.102 165 I CA 0.978 62.257 61.300 -0.034 0.000 1.385 165 I CB -0.317 37.593 38.000 -0.150 0.000 1.064 165 I HN 0.288 nan 8.210 nan 0.000 0.414 166 L N 0.405 121.688 121.223 0.099 0.000 2.079 166 L HA -0.247 4.093 4.340 0.000 0.000 0.210 166 L C 2.602 179.508 176.870 0.060 0.000 1.081 166 L CA 1.370 56.273 54.840 0.104 0.000 0.752 166 L CB -0.526 41.608 42.059 0.124 0.000 0.896 166 L HN 0.261 nan 8.230 nan 0.000 0.433 167 E N 0.742 120.976 120.200 0.057 0.000 2.051 167 E HA -0.202 4.148 4.350 0.000 0.000 0.192 167 E C 2.162 178.824 176.600 0.104 0.000 0.991 167 E CA 1.378 57.817 56.400 0.065 0.000 0.799 167 E CB -0.267 29.467 29.700 0.056 0.000 0.748 167 E HN 0.381 nan 8.360 nan 0.000 0.449 168 L N 0.019 121.301 121.223 0.098 0.000 2.083 168 L HA -0.120 4.220 4.340 0.000 0.000 0.209 168 L C 2.391 179.394 176.870 0.222 0.000 1.083 168 L CA 0.754 55.706 54.840 0.185 0.000 0.752 168 L CB -0.355 41.732 42.059 0.047 0.000 0.899 168 L HN 0.210 nan 8.230 nan 0.000 0.433 169 L N -0.399 120.873 121.223 0.081 0.000 2.450 169 L HA -0.179 4.161 4.340 0.000 0.000 0.224 169 L C 2.366 179.222 176.870 -0.023 0.000 1.149 169 L CA 0.861 55.723 54.840 0.036 0.000 0.816 169 L CB -0.410 41.644 42.059 -0.009 0.000 0.932 169 L HN 0.232 nan 8.230 nan 0.000 0.449 170 K N -0.774 119.590 120.400 -0.061 0.000 2.211 170 K HA -0.141 4.179 4.320 0.000 0.000 0.203 170 K C 1.027 177.306 176.600 -0.534 0.000 1.050 170 K CA 1.356 57.463 56.287 -0.299 0.000 0.945 170 K CB 0.063 32.354 32.500 -0.348 0.000 0.732 170 K HN 0.279 nan 8.250 nan 0.000 0.451 171 Y N -1.582 118.680 120.300 -0.064 0.000 2.499 171 Y HA 0.181 4.732 4.550 0.000 0.000 0.253 171 Y C 0.068 175.704 175.900 -0.440 0.000 1.105 171 Y CA -0.362 57.597 58.100 -0.234 0.000 1.240 171 Y CB 0.816 39.105 38.460 -0.284 0.000 1.289 171 Y HN -0.048 nan 8.280 nan 0.000 0.534 172 H N 0.458 119.572 119.070 0.073 0.000 2.547 172 H HA 0.188 4.744 4.556 0.000 0.000 0.342 172 H C 0.377 175.688 175.328 -0.028 0.000 1.048 172 H CA -0.355 55.706 56.048 0.021 0.000 1.204 172 H CB 2.289 32.061 29.762 0.017 0.000 1.493 172 H HN 0.043 nan 8.280 nan 0.000 0.511 173 Q N 2.910 122.732 119.800 0.037 0.000 2.079 173 Q HA -0.016 4.324 4.340 0.000 0.000 0.200 173 Q C -0.140 175.836 176.000 -0.040 0.000 0.974 173 Q CA 1.457 57.248 55.803 -0.020 0.000 0.840 173 Q CB 0.489 29.198 28.738 -0.047 0.000 0.898 173 Q HN 0.476 nan 8.270 nan 0.000 0.430 174 R N -0.415 120.049 120.500 -0.060 0.000 2.476 174 R HA 0.567 4.907 4.340 0.000 0.000 0.305 174 R C -1.651 174.636 176.300 -0.022 0.000 0.965 174 R CA -0.605 55.423 56.100 -0.120 0.000 0.867 174 R CB 2.396 32.384 30.300 -0.519 0.000 1.176 174 R HN -0.079 nan 8.270 nan 0.000 0.447 175 V N 4.573 124.533 119.914 0.076 0.000 2.448 175 V HA 0.354 4.475 4.120 0.000 0.000 0.295 175 V C -0.738 175.460 176.094 0.173 0.000 1.025 175 V CA -0.902 61.424 62.300 0.043 0.000 0.859 175 V CB 1.861 33.637 31.823 -0.079 0.000 0.988 175 V HN 0.501 nan 8.190 nan 0.000 0.431 176 L N 5.764 127.088 121.223 0.168 0.000 2.282 176 L HA 0.576 4.916 4.340 0.000 0.000 0.288 176 L C -1.063 175.893 176.870 0.143 0.000 1.033 176 L CA -0.151 54.791 54.840 0.169 0.000 0.807 176 L CB 1.095 43.256 42.059 0.171 0.000 1.209 176 L HN 0.654 nan 8.230 nan 0.000 0.423 177 Y N 5.842 126.150 120.300 0.013 0.000 2.352 177 Y HA 0.743 5.293 4.550 0.000 0.000 0.339 177 Y C -1.019 174.947 175.900 0.109 0.000 0.992 177 Y CA -0.974 57.157 58.100 0.052 0.000 1.100 177 Y CB 1.092 39.580 38.460 0.046 0.000 1.192 177 Y HN 0.577 nan 8.280 nan 0.000 0.458 178 I N 5.906 126.190 120.570 -0.475 0.000 2.545 178 I HA 0.312 4.482 4.170 0.000 0.000 0.292 178 I C -1.352 174.540 176.117 -0.376 0.000 1.040 178 I CA -0.806 60.357 61.300 -0.228 0.000 1.068 178 I CB 2.093 40.159 38.000 0.111 0.000 1.251 178 I HN 0.527 nan 8.210 nan 0.000 0.424 179 D N 6.742 127.109 120.400 -0.055 0.000 2.542 179 D HA 0.351 4.991 4.640 0.000 0.000 0.252 179 D C 0.003 176.547 176.300 0.406 0.000 1.222 179 D CA -0.357 53.691 54.000 0.081 0.000 0.895 179 D CB 1.713 42.602 40.800 0.148 0.000 1.207 179 D HN 0.606 nan 8.370 nan 0.000 0.558 180 I N -0.009 120.760 120.570 0.332 0.000 3.941 180 I HA 0.331 4.502 4.170 0.000 0.000 0.335 180 I C 0.495 176.826 176.117 0.356 0.000 1.402 180 I CA -0.562 60.950 61.300 0.353 0.000 1.112 180 I CB 0.335 38.358 38.000 0.037 0.000 1.043 180 I HN 0.087 nan 8.210 nan 0.000 0.395 181 D N 2.300 122.927 120.400 0.378 0.000 2.478 181 D HA -0.066 4.574 4.640 0.000 0.000 0.234 181 D C 1.144 177.678 176.300 0.389 0.000 1.154 181 D CA 0.411 54.639 54.000 0.381 0.000 0.874 181 D CB 1.457 42.475 40.800 0.364 0.000 1.198 181 D HN 0.407 nan 8.370 nan 0.000 0.455 182 I N 2.516 123.207 120.570 0.201 0.000 2.567 182 I HA -0.212 3.958 4.170 0.000 0.000 0.257 182 I C 0.327 176.490 176.117 0.077 0.000 1.184 182 I CA 0.852 62.083 61.300 -0.115 0.000 1.451 182 I CB 0.042 37.738 38.000 -0.506 0.000 1.089 182 I HN 0.357 nan 8.210 nan 0.000 0.441 183 H N -0.637 118.734 119.070 0.502 0.000 2.472 183 H HA 0.206 4.762 4.556 0.000 0.000 0.335 183 H C -0.009 175.613 175.328 0.490 0.000 1.136 183 H CA -0.562 55.824 56.048 0.564 0.000 1.264 183 H CB 0.502 30.662 29.762 0.663 0.000 1.486 183 H HN 0.090 nan 8.280 nan 0.000 0.517 184 H N 1.588 120.818 119.070 0.267 0.000 3.001 184 H HA -0.019 4.537 4.556 0.000 0.000 0.334 184 H C 0.412 175.660 175.328 -0.133 0.000 1.034 184 H CA -0.090 55.858 56.048 -0.167 0.000 1.420 184 H CB 0.532 29.995 29.762 -0.499 0.000 1.405 184 H HN 0.944 nan 8.280 nan 0.000 0.593 185 G N 4.781 113.301 108.800 -0.467 0.000 3.101 185 G HA2 -0.086 3.874 3.960 0.000 0.000 0.272 185 G HA3 -0.086 3.874 3.960 0.000 0.000 0.272 185 G C 0.922 175.431 174.900 -0.652 0.000 0.801 185 G CA -0.079 44.732 45.100 -0.482 0.000 1.978 185 G HN 0.814 nan 8.290 nan 0.000 0.591 186 D N 1.362 121.354 120.400 -0.680 0.000 2.123 186 D HA -0.107 4.533 4.640 0.000 0.000 0.200 186 D C 2.209 178.398 176.300 -0.184 0.000 0.976 186 D CA 1.115 54.867 54.000 -0.413 0.000 0.831 186 D CB -0.741 39.982 40.800 -0.128 0.000 0.974 186 D HN 0.285 nan 8.370 nan 0.000 0.469 187 G N 0.840 109.568 108.800 -0.120 0.000 2.418 187 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 187 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 187 G C 1.866 176.681 174.900 -0.143 0.000 1.158 187 G CA 1.431 46.496 45.100 -0.058 0.000 0.771 187 G HN 0.311 nan 8.290 nan 0.000 0.545 188 V N 0.664 120.478 119.914 -0.166 0.000 2.283 188 V HA -0.138 3.982 4.120 0.000 0.000 0.243 188 V C 2.522 178.573 176.094 -0.070 0.000 1.039 188 V CA 2.121 64.290 62.300 -0.218 0.000 1.016 188 V CB -0.576 30.975 31.823 -0.453 0.000 0.650 188 V HN 0.555 nan 8.190 nan 0.000 0.449 189 E N 0.443 120.642 120.200 -0.001 0.000 2.070 189 E HA -0.339 4.011 4.350 0.000 0.000 0.197 189 E C 2.262 178.939 176.600 0.129 0.000 1.004 189 E CA 2.046 58.534 56.400 0.148 0.000 0.805 189 E CB -0.156 29.649 29.700 0.176 0.000 0.744 189 E HN 0.729 nan 8.360 nan 0.000 0.451 190 E N -0.160 120.023 120.200 -0.028 0.000 2.058 190 E HA -0.241 4.109 4.350 0.000 0.000 0.194 190 E C 1.968 178.524 176.600 -0.073 0.000 0.997 190 E CA 1.234 57.591 56.400 -0.071 0.000 0.801 190 E CB -0.232 29.417 29.700 -0.086 0.000 0.746 190 E HN 0.359 nan 8.360 nan 0.000 0.450 191 A N -0.022 122.642 122.820 -0.261 0.000 1.940 191 A HA -0.132 4.188 4.320 0.000 0.000 0.219 191 A C 1.501 178.719 177.584 -0.610 0.000 1.176 191 A CA 1.266 52.953 52.037 -0.582 0.000 0.631 191 A CB -0.488 17.705 19.000 -1.344 0.000 0.814 191 A HN 0.397 nan 8.150 nan 0.000 0.446 192 F N -3.383 116.564 119.950 -0.004 0.000 2.668 192 F HA 0.251 4.778 4.527 0.000 0.000 0.301 192 F C 1.290 177.142 175.800 0.087 0.000 1.106 192 F CA -0.556 57.455 58.000 0.017 0.000 1.289 192 F CB -0.024 38.958 39.000 -0.030 0.000 1.006 192 F HN 0.281 nan 8.300 nan 0.000 0.535 193 Y N 1.328 121.684 120.300 0.094 0.000 2.333 193 Y HA -0.230 4.321 4.550 0.000 0.000 0.290 193 Y C 2.315 178.259 175.900 0.073 0.000 1.144 193 Y CA 1.757 59.903 58.100 0.078 0.000 1.228 193 Y CB 0.174 38.656 38.460 0.038 0.000 0.985 193 Y HN 0.120 nan 8.280 nan 0.000 0.542 194 T N -3.272 111.365 114.554 0.139 0.000 3.174 194 T HA 0.175 4.525 4.350 0.000 0.000 0.269 194 T C 0.254 174.977 174.700 0.039 0.000 1.017 194 T CA 0.075 62.210 62.100 0.059 0.000 0.899 194 T CB 0.111 69.029 68.868 0.084 0.000 1.077 194 T HN 0.065 nan 8.240 nan 0.000 0.552 195 T N 1.611 116.196 114.554 0.050 0.000 2.893 195 T HA 0.398 4.748 4.350 0.000 0.000 0.291 195 T C -0.073 174.550 174.700 -0.128 0.000 1.028 195 T CA -0.592 61.507 62.100 -0.002 0.000 0.995 195 T CB 1.623 70.535 68.868 0.073 0.000 1.051 195 T HN 0.219 nan 8.240 nan 0.000 0.470 196 D N 2.879 123.100 120.400 -0.298 0.000 2.339 196 D HA 0.050 4.690 4.640 0.000 0.000 0.217 196 D C 1.387 177.500 176.300 -0.313 0.000 1.050 196 D CA 0.018 53.582 54.000 -0.727 0.000 0.856 196 D CB 0.064 40.217 40.800 -1.077 0.000 0.922 196 D HN 0.481 nan 8.370 nan 0.000 0.518 197 R N -0.032 120.389 120.500 -0.132 0.000 2.275 197 R HA 0.171 4.511 4.340 0.000 0.000 0.199 197 R C -0.079 176.215 176.300 -0.010 0.000 0.989 197 R CA 0.280 56.355 56.100 -0.043 0.000 1.016 197 R CB 0.746 31.013 30.300 -0.055 0.000 0.918 197 R HN 0.062 nan 8.270 nan 0.000 0.473 198 V N 1.606 121.471 119.914 -0.081 0.000 2.569 198 V HA 0.263 4.383 4.120 0.000 0.000 0.301 198 V C -0.614 175.413 176.094 -0.112 0.000 1.044 198 V CA -0.734 61.468 62.300 -0.165 0.000 0.874 198 V CB 1.895 33.334 31.823 -0.640 0.000 1.002 198 V HN 0.097 nan 8.190 nan 0.000 0.424 199 M N 5.074 124.547 119.600 -0.212 0.000 2.238 199 M HA 0.651 5.132 4.480 0.000 0.000 0.350 199 M C -0.051 176.220 176.300 -0.048 0.000 1.138 199 M CA -0.026 55.105 55.300 -0.281 0.000 1.040 199 M CB 1.626 33.715 32.600 -0.850 0.000 1.639 199 M HN 0.830 nan 8.290 nan 0.000 0.451 200 T N 2.226 116.820 114.554 0.068 0.000 2.797 200 T HA 0.701 5.051 4.350 0.000 0.000 0.279 200 T C -0.762 174.021 174.700 0.139 0.000 0.991 200 T CA -0.802 61.440 62.100 0.236 0.000 0.979 200 T CB 1.363 70.436 68.868 0.342 0.000 0.943 200 T HN 0.470 nan 8.240 nan 0.000 0.444 201 V N 2.679 122.655 119.914 0.104 0.000 2.447 201 V HA 0.655 4.775 4.120 0.000 0.000 0.292 201 V C -0.109 175.974 176.094 -0.018 0.000 1.021 201 V CA -0.717 61.567 62.300 -0.027 0.000 0.850 201 V CB 1.360 33.137 31.823 -0.077 0.000 1.005 201 V HN 1.077 nan 8.190 nan 0.000 0.426 202 S N 4.835 120.542 115.700 0.011 0.000 2.500 202 S HA 0.846 5.317 4.470 0.000 0.000 0.301 202 S C -1.235 173.422 174.600 0.095 0.000 1.092 202 S CA -0.345 58.004 58.200 0.250 0.000 1.030 202 S CB 0.821 64.342 63.200 0.535 0.000 1.031 202 S HN 0.380 nan 8.310 nan 0.000 0.483 203 F N 5.667 125.875 119.950 0.430 0.000 2.467 203 F HA 0.586 5.113 4.527 0.000 0.000 0.336 203 F C 0.713 176.765 175.800 0.419 0.000 1.123 203 F CA -0.526 57.628 58.000 0.256 0.000 0.964 203 F CB 1.449 40.544 39.000 0.159 0.000 1.136 203 F HN 0.635 nan 8.300 nan 0.000 0.447 204 H N 0.174 119.606 119.070 0.603 0.000 3.037 204 H HA 0.338 4.894 4.556 0.000 0.000 0.336 204 H C -1.530 174.123 175.328 0.542 0.000 1.323 204 H CA -1.316 55.052 56.048 0.534 0.000 1.159 204 H CB 1.609 31.662 29.762 0.486 0.000 1.882 204 H HN 0.523 nan 8.280 nan 0.000 0.535 205 K N 1.030 121.682 120.400 0.419 0.000 2.350 205 K HA 0.195 4.515 4.320 0.000 0.000 0.279 205 K C -1.554 175.327 176.600 0.468 0.000 1.027 205 K CA -0.170 56.286 56.287 0.282 0.000 0.969 205 K CB 0.474 32.760 32.500 -0.356 0.000 0.954 205 K HN 0.594 nan 8.250 nan 0.000 0.474 206 Y N 1.304 121.760 120.300 0.261 0.000 2.433 206 Y HA 0.426 4.976 4.550 0.000 0.000 0.337 206 Y C -0.570 175.440 175.900 0.183 0.000 1.026 206 Y CA 0.187 58.457 58.100 0.283 0.000 1.037 206 Y CB 2.272 40.911 38.460 0.299 0.000 1.245 206 Y HN 0.791 nan 8.280 nan 0.000 0.443 207 G N 5.321 113.864 108.800 -0.429 0.000 3.071 207 G HA2 0.136 4.096 3.960 0.000 0.000 0.620 207 G HA3 0.136 4.096 3.960 0.000 0.000 0.620 207 G C -0.479 174.373 174.900 -0.081 0.000 1.204 207 G CA -0.318 44.619 45.100 -0.271 0.000 1.200 207 G HN 1.499 nan 8.290 nan 0.000 0.530 208 E N 0.299 120.439 120.200 -0.100 0.000 2.183 208 E HA -0.253 4.097 4.350 0.000 0.000 0.196 208 E C -0.562 176.128 176.600 0.151 0.000 1.364 208 E CA 1.514 57.918 56.400 0.008 0.000 0.700 208 E CB -1.674 28.038 29.700 0.020 0.000 1.106 208 E HN 1.678 nan 8.360 nan 0.000 0.347 209 Y N 0.474 120.752 120.300 -0.037 0.000 2.519 209 Y HA 0.434 4.984 4.550 0.000 0.000 0.336 209 Y C -0.635 175.335 175.900 0.116 0.000 1.089 209 Y CA -1.566 56.577 58.100 0.071 0.000 1.025 209 Y CB 1.218 39.735 38.460 0.094 0.000 1.318 209 Y HN 0.265 nan 8.280 nan 0.000 0.452 210 F N 7.532 127.265 119.950 -0.361 0.000 2.563 210 F HA 0.234 4.761 4.527 0.000 0.000 0.363 210 F C -1.539 174.268 175.800 0.011 0.000 1.123 210 F CA -1.227 56.620 58.000 -0.255 0.000 1.307 210 F CB 1.109 39.821 39.000 -0.481 0.000 1.115 210 F HN 0.339 nan 8.300 nan 0.000 0.592 211 P HA 0.192 nan 4.420 nan 0.000 0.255 211 P C 0.634 177.621 177.300 -0.523 0.000 1.248 211 P CA 1.124 63.432 63.100 -1.318 0.000 0.807 211 P CB 0.534 31.506 31.700 -1.214 0.000 1.150 212 G N -0.313 108.360 108.800 -0.211 0.000 2.176 212 G HA2 -0.200 3.760 3.960 0.000 0.000 0.232 212 G HA3 -0.200 3.760 3.960 0.000 0.000 0.232 212 G C 0.366 175.260 174.900 -0.009 0.000 0.986 212 G CA 0.384 45.411 45.100 -0.121 0.000 0.643 212 G HN 0.586 nan 8.290 nan 0.000 0.522 213 T N -2.678 111.884 114.554 0.014 0.000 2.889 213 T HA 0.700 5.050 4.350 0.000 0.000 0.278 213 T C 1.411 175.962 174.700 -0.248 0.000 0.995 213 T CA 0.396 62.492 62.100 -0.007 0.000 0.966 213 T CB 1.666 70.535 68.868 0.003 0.000 1.237 213 T HN 2.062 nan 8.240 nan 0.000 0.591 214 G N 0.516 108.868 108.800 -0.746 0.000 2.171 214 G HA2 -0.170 3.790 3.960 0.000 0.000 0.238 214 G HA3 -0.170 3.790 3.960 0.000 0.000 0.238 214 G C -0.236 174.398 174.900 -0.444 0.000 1.039 214 G CA 0.019 44.572 45.100 -0.913 0.000 0.759 214 G HN 1.072 nan 8.290 nan 0.000 0.501 215 D N -0.002 120.089 120.400 -0.514 0.000 2.423 215 D HA 0.164 4.804 4.640 0.000 0.000 0.238 215 D C 2.174 178.262 176.300 -0.352 0.000 1.142 215 D CA 0.203 53.808 54.000 -0.658 0.000 0.884 215 D CB 0.670 41.315 40.800 -0.258 0.000 1.199 215 D HN 0.538 nan 8.370 nan 0.000 0.438 216 L N 2.128 123.149 121.223 -0.336 0.000 2.362 216 L HA -0.003 4.337 4.340 0.000 0.000 0.219 216 L C 1.815 178.594 176.870 -0.153 0.000 1.134 216 L CA 0.620 55.318 54.840 -0.237 0.000 0.807 216 L CB -0.104 41.778 42.059 -0.294 0.000 0.927 216 L HN 0.227 nan 8.230 nan 0.000 0.447 217 R N 0.305 120.729 120.500 -0.128 0.000 2.323 217 R HA 0.066 4.406 4.340 0.000 0.000 0.198 217 R C -0.376 175.901 176.300 -0.038 0.000 0.988 217 R CA 0.088 56.145 56.100 -0.072 0.000 1.041 217 R CB -0.179 30.089 30.300 -0.053 0.000 0.926 217 R HN 0.383 nan 8.270 nan 0.000 0.476 218 D N 1.218 121.602 120.400 -0.025 0.000 2.365 218 D HA 0.065 4.705 4.640 0.000 0.000 0.237 218 D C 0.934 177.286 176.300 0.086 0.000 1.190 218 D CA 0.123 54.172 54.000 0.082 0.000 0.867 218 D CB 0.871 41.724 40.800 0.088 0.000 1.050 218 D HN 0.283 nan 8.370 nan 0.000 0.491 219 I N -0.925 119.647 120.570 0.004 0.000 4.240 219 I HA 0.455 4.626 4.170 0.000 0.000 0.331 219 I C 0.715 176.629 176.117 -0.339 0.000 1.381 219 I CA -0.373 60.845 61.300 -0.137 0.000 1.136 219 I CB 0.533 38.420 38.000 -0.188 0.000 1.137 219 I HN 0.321 nan 8.210 nan 0.000 0.411 220 G N 1.524 109.927 108.800 -0.661 0.000 2.541 220 G HA2 0.370 4.330 3.960 0.000 0.000 0.686 220 G HA3 0.370 4.330 3.960 0.000 0.000 0.686 220 G C -1.036 173.403 174.900 -0.769 0.000 1.286 220 G CA -0.381 43.970 45.100 -1.249 0.000 0.894 220 G HN 0.972 nan 8.290 nan 0.000 0.575 221 A N -0.789 121.699 122.820 -0.552 0.000 2.556 221 A HA 1.196 5.516 4.320 0.000 0.000 0.294 221 A C 1.314 178.845 177.584 -0.087 0.000 1.091 221 A CA 1.342 53.271 52.037 -0.179 0.000 0.704 221 A CB 1.060 20.081 19.000 0.035 0.000 1.300 221 A HN 3.032 nan 8.150 nan 0.000 0.406 222 G N 1.189 109.965 108.800 -0.041 0.000 2.611 222 G HA2 -0.334 3.626 3.960 0.000 0.000 0.301 222 G HA3 -0.334 3.626 3.960 0.000 0.000 0.301 222 G C 0.975 175.878 174.900 0.005 0.000 1.233 222 G CA 0.922 46.017 45.100 -0.007 0.000 0.993 222 G HN 1.013 nan 8.290 nan 0.000 0.553 223 K N 0.969 121.378 120.400 0.015 0.000 2.211 223 K HA -0.031 4.289 4.320 0.000 0.000 0.204 223 K C 2.490 179.112 176.600 0.036 0.000 1.047 223 K CA 1.299 57.600 56.287 0.023 0.000 0.935 223 K CB -0.440 32.053 32.500 -0.013 0.000 0.728 223 K HN 0.600 nan 8.250 nan 0.000 0.452 224 G N 1.280 110.088 108.800 0.013 0.000 2.985 224 G HA2 -0.090 3.870 3.960 0.000 0.000 0.209 224 G HA3 -0.090 3.870 3.960 0.000 0.000 0.209 224 G C 0.081 175.030 174.900 0.081 0.000 1.165 224 G CA -0.359 44.774 45.100 0.056 0.000 0.776 224 G HN 0.122 nan 8.290 nan 0.000 0.541 225 K N 0.191 120.583 120.400 -0.013 0.000 2.447 225 K HA 0.098 4.418 4.320 0.000 0.000 0.281 225 K C -0.002 176.477 176.600 -0.203 0.000 1.031 225 K CA -0.191 55.945 56.287 -0.252 0.000 1.019 225 K CB -0.008 32.293 32.500 -0.332 0.000 0.918 225 K HN 0.277 nan 8.250 nan 0.000 0.476 226 Y N 1.100 121.290 120.300 -0.182 0.000 4.936 226 Y HA -0.277 4.273 4.550 0.000 0.000 0.266 226 Y C -0.251 175.330 175.900 -0.532 0.000 0.909 226 Y CA 0.959 58.856 58.100 -0.339 0.000 1.828 226 Y CB -2.444 35.783 38.460 -0.389 0.000 1.283 226 Y HN 0.721 nan 8.280 nan 0.000 0.511 227 Y N -0.475 119.781 120.300 -0.073 0.000 2.524 227 Y HA 0.704 5.254 4.550 0.000 0.000 0.266 227 Y C 1.028 176.840 175.900 -0.147 0.000 1.180 227 Y CA 0.109 58.120 58.100 -0.148 0.000 1.244 227 Y CB 0.617 38.988 38.460 -0.148 0.000 1.125 227 Y HN 0.203 nan 8.280 nan 0.000 0.524 228 A N 0.467 123.259 122.820 -0.047 0.000 2.330 228 A HA 0.768 5.088 4.320 0.000 0.000 0.313 228 A C -1.249 176.334 177.584 -0.001 0.000 1.124 228 A CA -0.574 51.473 52.037 0.017 0.000 0.774 228 A CB 0.918 19.953 19.000 0.058 0.000 1.198 228 A HN -0.028 nan 8.150 nan 0.000 0.465 229 V N 3.688 123.611 119.914 0.015 0.000 2.531 229 V HA 0.463 4.583 4.120 0.000 0.000 0.301 229 V C -0.748 175.336 176.094 -0.017 0.000 1.034 229 V CA -0.870 61.409 62.300 -0.035 0.000 0.865 229 V CB 1.823 33.596 31.823 -0.084 0.000 0.995 229 V HN 0.891 nan 8.190 nan 0.000 0.424 230 N N 3.460 122.140 118.700 -0.034 0.000 2.296 230 N HA 0.470 5.211 4.740 0.000 0.000 0.294 230 N C -1.464 173.976 175.510 -0.117 0.000 1.033 230 N CA -0.297 52.769 53.050 0.026 0.000 0.839 230 N CB 2.759 41.295 38.487 0.083 0.000 1.395 230 N HN 0.707 nan 8.380 nan 0.000 0.479 231 F N 4.531 124.274 119.950 -0.344 0.000 2.307 231 F HA 0.369 4.896 4.527 0.000 0.000 0.369 231 F C -2.092 173.492 175.800 -0.361 0.000 1.076 231 F CA -1.925 55.887 58.000 -0.313 0.000 1.149 231 F CB 1.378 40.226 39.000 -0.253 0.000 1.410 231 F HN 0.225 nan 8.300 nan 0.000 0.481 232 P HA 0.215 nan 4.420 nan 0.000 0.280 232 P C -1.027 176.501 177.300 0.380 0.000 1.244 232 P CA -0.133 62.976 63.100 0.014 0.000 0.784 232 P CB 1.704 33.352 31.700 -0.088 0.000 0.913 233 M N 2.482 122.339 119.600 0.428 0.000 2.658 233 M HA 0.464 4.945 4.480 0.000 0.000 0.295 233 M C 0.448 176.936 176.300 0.312 0.000 1.248 233 M CA -0.942 54.622 55.300 0.441 0.000 0.843 233 M CB 2.242 35.063 32.600 0.369 0.000 1.749 233 M HN 0.133 nan 8.290 nan 0.000 0.464 234 R N 0.387 120.955 120.500 0.114 0.000 2.700 234 R HA 0.425 4.765 4.340 0.000 0.000 0.253 234 R C -1.116 175.253 176.300 0.115 0.000 1.091 234 R CA -0.884 55.241 56.100 0.042 0.000 1.104 234 R CB 0.204 30.420 30.300 -0.141 0.000 1.202 234 R HN 0.580 nan 8.270 nan 0.000 0.532 235 D N -0.021 120.424 120.400 0.074 0.000 2.515 235 D HA 0.145 4.786 4.640 0.000 0.000 0.232 235 D C 1.168 177.508 176.300 0.066 0.000 1.157 235 D CA 1.957 56.020 54.000 0.106 0.000 0.871 235 D CB 0.217 41.039 40.800 0.037 0.000 1.200 235 D HN 0.699 nan 8.370 nan 0.000 0.466 236 G N 1.383 110.249 108.800 0.111 0.000 2.141 236 G HA2 -0.303 3.657 3.960 0.000 0.000 0.242 236 G HA3 -0.303 3.657 3.960 0.000 0.000 0.242 236 G C 0.557 175.416 174.900 -0.069 0.000 0.982 236 G CA -0.033 45.082 45.100 0.025 0.000 0.662 236 G HN 0.599 nan 8.290 nan 0.000 0.527 237 I N 1.794 122.226 120.570 -0.229 0.000 2.815 237 I HA 0.344 4.514 4.170 0.000 0.000 0.291 237 I C 0.662 176.666 176.117 -0.188 0.000 1.209 237 I CA 0.542 61.660 61.300 -0.303 0.000 1.431 237 I CB 0.406 38.048 38.000 -0.597 0.000 1.351 237 I HN 0.429 nan 8.210 nan 0.000 0.585 238 D N 4.168 124.506 120.400 -0.104 0.000 2.467 238 D HA 0.247 4.887 4.640 0.000 0.000 0.245 238 D C 0.305 176.581 176.300 -0.041 0.000 1.038 238 D CA -0.538 53.425 54.000 -0.062 0.000 1.038 238 D CB 0.592 41.368 40.800 -0.040 0.000 1.278 238 D HN 0.396 nan 8.370 nan 0.000 0.564 239 D N -0.260 120.115 120.400 -0.042 0.000 2.133 239 D HA -0.173 4.467 4.640 0.000 0.000 0.195 239 D C 1.481 177.782 176.300 0.001 0.000 0.997 239 D CA 1.297 55.275 54.000 -0.037 0.000 0.840 239 D CB 0.044 40.818 40.800 -0.043 0.000 0.947 239 D HN 0.577 nan 8.370 nan 0.000 0.452 240 E N 0.141 120.339 120.200 -0.004 0.000 2.072 240 E HA -0.091 4.260 4.350 0.000 0.000 0.191 240 E C 2.162 178.768 176.600 0.010 0.000 0.985 240 E CA 0.744 57.146 56.400 0.004 0.000 0.801 240 E CB 0.097 29.796 29.700 -0.002 0.000 0.750 240 E HN 0.072 nan 8.360 nan 0.000 0.452 241 S N -0.032 115.669 115.700 0.001 0.000 2.368 241 S HA -0.172 4.298 4.470 0.000 0.000 0.225 241 S C 1.688 176.268 174.600 -0.035 0.000 1.030 241 S CA 0.991 59.183 58.200 -0.013 0.000 0.999 241 S CB -0.322 62.861 63.200 -0.030 0.000 0.844 241 S HN 0.353 nan 8.310 nan 0.000 0.459 242 Y N 1.806 122.014 120.300 -0.153 0.000 2.200 242 Y HA -0.014 4.536 4.550 0.000 0.000 0.290 242 Y C 2.516 178.333 175.900 -0.138 0.000 1.137 242 Y CA 1.232 59.210 58.100 -0.204 0.000 1.163 242 Y CB -0.722 37.599 38.460 -0.232 0.000 0.988 242 Y HN 0.305 nan 8.280 nan 0.000 0.518 243 G N -0.384 108.486 108.800 0.117 0.000 2.432 243 G HA2 -0.315 3.645 3.960 0.000 0.000 0.219 243 G HA3 -0.315 3.645 3.960 0.000 0.000 0.219 243 G C 1.436 176.371 174.900 0.058 0.000 1.135 243 G CA 0.890 46.045 45.100 0.091 0.000 0.767 243 G HN 0.599 nan 8.290 nan 0.000 0.550 244 Q N -0.739 119.072 119.800 0.018 0.000 2.291 244 Q HA 0.035 4.376 4.340 0.000 0.000 0.205 244 Q C 1.969 177.967 176.000 -0.003 0.000 0.970 244 Q CA 1.135 56.945 55.803 0.011 0.000 0.876 244 Q CB -0.142 28.599 28.738 0.005 0.000 0.935 244 Q HN 0.423 nan 8.270 nan 0.000 0.455 245 I N -0.978 119.557 120.570 -0.059 0.000 3.883 245 I HA 0.088 4.258 4.170 0.000 0.000 0.305 245 I C 1.468 177.540 176.117 -0.076 0.000 1.247 245 I CA -0.162 61.078 61.300 -0.100 0.000 1.350 245 I CB 0.091 37.909 38.000 -0.304 0.000 1.194 245 I HN 0.181 nan 8.210 nan 0.000 0.441 246 F N 1.697 121.487 119.950 -0.266 0.000 2.060 246 F HA -0.196 4.331 4.527 0.000 0.000 0.295 246 F C 2.544 178.329 175.800 -0.024 0.000 1.120 246 F CA 2.102 59.926 58.000 -0.294 0.000 1.205 246 F CB -0.147 38.648 39.000 -0.341 0.000 0.986 246 F HN -0.146 nan 8.300 nan 0.000 0.470 247 K N 0.204 120.698 120.400 0.157 0.000 2.032 247 K HA -0.153 4.167 4.320 0.000 0.000 0.209 247 K C -0.764 175.899 176.600 0.105 0.000 1.048 247 K CA 1.902 58.272 56.287 0.139 0.000 0.927 247 K CB -1.273 31.341 32.500 0.191 0.000 0.712 247 K HN 0.166 nan 8.250 nan 0.000 0.441 248 P HA -0.184 nan 4.420 nan 0.000 0.215 248 P C 1.230 178.706 177.300 0.294 0.000 1.153 248 P CA 1.139 64.377 63.100 0.229 0.000 0.853 248 P CB -0.029 31.820 31.700 0.248 0.000 0.788 249 I N -1.010 119.691 120.570 0.218 0.000 2.202 249 I HA -0.176 3.994 4.170 0.000 0.000 0.242 249 I C 2.182 178.336 176.117 0.062 0.000 1.091 249 I CA 1.503 62.952 61.300 0.248 0.000 1.368 249 I CB -1.269 36.888 38.000 0.262 0.000 1.058 249 I HN -0.069 nan 8.210 nan 0.000 0.410 250 I N 0.741 121.240 120.570 -0.118 0.000 2.252 250 I HA -0.190 3.980 4.170 0.000 0.000 0.245 250 I C 2.695 178.722 176.117 -0.151 0.000 1.102 250 I CA 1.154 62.330 61.300 -0.207 0.000 1.385 250 I CB -1.396 36.373 38.000 -0.385 0.000 1.064 250 I HN 0.141 nan 8.210 nan 0.000 0.414 251 S N 0.775 116.495 115.700 0.034 0.000 2.368 251 S HA -0.226 4.244 4.470 0.000 0.000 0.225 251 S C 1.997 176.593 174.600 -0.007 0.000 1.030 251 S CA 1.606 59.885 58.200 0.131 0.000 0.999 251 S CB -0.172 63.166 63.200 0.230 0.000 0.844 251 S HN 0.318 nan 8.310 nan 0.000 0.459 252 K N 1.621 121.996 120.400 -0.040 0.000 2.057 252 K HA 0.028 4.348 4.320 0.000 0.000 0.206 252 K C 1.814 178.346 176.600 -0.113 0.000 1.050 252 K CA 1.047 57.245 56.287 -0.148 0.000 0.935 252 K CB -0.709 31.582 32.500 -0.349 0.000 0.715 252 K HN 0.149 nan 8.250 nan 0.000 0.439 253 V N 1.017 120.881 119.914 -0.083 0.000 2.287 253 V HA -0.307 3.813 4.120 0.000 0.000 0.248 253 V C 2.421 178.481 176.094 -0.057 0.000 1.053 253 V CA 1.920 64.181 62.300 -0.066 0.000 1.027 253 V CB -0.471 31.306 31.823 -0.075 0.000 0.646 253 V HN 0.385 nan 8.190 nan 0.000 0.447 254 M N -0.521 118.969 119.600 -0.182 0.000 2.108 254 M HA -0.202 4.279 4.480 0.000 0.000 0.261 254 M C 2.228 178.478 176.300 -0.083 0.000 1.066 254 M CA 1.880 57.035 55.300 -0.241 0.000 1.107 254 M CB -1.129 31.064 32.600 -0.677 0.000 1.356 254 M HN 0.564 nan 8.290 nan 0.000 0.406 255 E N -0.111 120.057 120.200 -0.054 0.000 2.047 255 E HA -0.187 4.163 4.350 0.000 0.000 0.191 255 E C 1.931 178.519 176.600 -0.019 0.000 0.987 255 E CA 1.116 57.503 56.400 -0.021 0.000 0.799 255 E CB 0.226 29.904 29.700 -0.036 0.000 0.752 255 E HN 0.287 nan 8.360 nan 0.000 0.449 256 M N -0.601 118.988 119.600 -0.018 0.000 2.248 256 M HA -0.062 4.419 4.480 0.000 0.000 0.265 256 M C 2.107 178.464 176.300 0.094 0.000 1.079 256 M CA 1.222 56.525 55.300 0.005 0.000 1.150 256 M CB -1.022 31.558 32.600 -0.035 0.000 1.366 256 M HN 0.231 nan 8.290 nan 0.000 0.433 257 Y N 1.393 121.676 120.300 -0.029 0.000 2.397 257 Y HA -0.026 4.525 4.550 0.001 0.000 0.292 257 Y C 0.405 176.313 175.900 0.013 0.000 1.115 257 Y CA 0.325 58.439 58.100 0.024 0.000 1.208 257 Y CB 0.514 38.993 38.460 0.032 0.000 1.046 257 Y HN 0.286 nan 8.280 nan 0.000 0.552 258 Q N 1.023 120.780 119.800 -0.072 0.000 2.443 258 Q HA -0.189 4.151 4.340 0.000 0.000 0.337 258 Q C -2.544 173.301 176.000 -0.258 0.000 1.401 258 Q CA 0.293 56.014 55.803 -0.137 0.000 0.943 258 Q CB -1.616 27.058 28.738 -0.107 0.000 1.177 258 Q HN 0.372 nan 8.270 nan 0.000 0.394 259 P HA 0.025 nan 4.420 nan 0.000 0.274 259 P C 0.511 177.760 177.300 -0.084 0.000 1.237 259 P CA 0.031 63.010 63.100 -0.202 0.000 0.793 259 P CB 0.928 32.640 31.700 0.019 0.000 0.977 260 S N -0.442 115.236 115.700 -0.038 0.000 2.523 260 S HA 0.498 4.969 4.470 0.000 0.000 0.217 260 S C 0.586 175.166 174.600 -0.034 0.000 0.996 260 S CA -0.113 58.119 58.200 0.053 0.000 0.921 260 S CB -0.005 63.315 63.200 0.200 0.000 0.829 260 S HN 0.731 nan 8.310 nan 0.000 0.495 261 A N 0.542 123.263 122.820 -0.165 0.000 2.587 261 A HA 0.778 5.098 4.320 0.000 0.000 0.293 261 A C -1.335 176.180 177.584 -0.114 0.000 1.087 261 A CA -0.716 51.151 52.037 -0.283 0.000 0.692 261 A CB 1.700 20.267 19.000 -0.721 0.000 1.291 261 A HN 0.430 nan 8.150 nan 0.000 0.407 262 V N 0.707 120.581 119.914 -0.067 0.000 2.760 262 V HA 0.582 4.702 4.120 0.000 0.000 0.309 262 V C -0.768 175.341 176.094 0.025 0.000 1.077 262 V CA -0.609 61.695 62.300 0.007 0.000 0.910 262 V CB 1.794 33.637 31.823 0.033 0.000 1.008 262 V HN 0.752 nan 8.190 nan 0.000 0.424 263 V N 5.329 125.292 119.914 0.082 0.000 2.409 263 V HA 0.517 4.637 4.120 0.000 0.000 0.291 263 V C -0.634 175.530 176.094 0.116 0.000 1.020 263 V CA -0.540 61.837 62.300 0.128 0.000 0.848 263 V CB 1.651 33.612 31.823 0.229 0.000 0.990 263 V HN 0.658 nan 8.190 nan 0.000 0.430 264 L N 4.726 125.998 121.223 0.082 0.000 2.294 264 L HA 0.503 4.844 4.340 0.000 0.000 0.283 264 L C -0.168 176.756 176.870 0.090 0.000 1.015 264 L CA 0.150 55.027 54.840 0.062 0.000 0.831 264 L CB 1.477 43.598 42.059 0.103 0.000 1.217 264 L HN 0.680 nan 8.230 nan 0.000 0.420 265 Q N 4.330 124.171 119.800 0.068 0.000 2.294 265 Q HA 0.228 4.568 4.340 0.000 0.000 0.257 265 Q C -0.862 175.254 176.000 0.194 0.000 0.955 265 Q CA -0.139 55.756 55.803 0.153 0.000 0.936 265 Q CB 1.071 29.934 28.738 0.208 0.000 1.188 265 Q HN 0.887 nan 8.270 nan 0.000 0.420 266 C N 3.748 123.221 119.300 0.288 0.000 2.352 266 C HA 0.335 4.795 4.460 0.000 0.000 0.321 266 C C 0.984 176.367 174.990 0.655 0.000 1.407 266 C CA -0.850 58.441 59.018 0.455 0.000 1.783 266 C CB -0.838 27.256 27.740 0.589 0.000 2.698 266 C HN 0.817 nan 8.230 nan 0.000 0.555 267 G N 0.708 109.781 108.800 0.456 0.000 2.225 267 G HA2 0.341 4.301 3.960 0.000 0.000 0.245 267 G HA3 0.341 4.301 3.960 0.000 0.000 0.245 267 G C 0.831 175.977 174.900 0.409 0.000 1.249 267 G CA 0.478 45.837 45.100 0.432 0.000 0.919 267 G HN 0.756 nan 8.290 nan 0.000 0.486 268 A N 2.121 125.039 122.820 0.162 0.000 2.337 268 A HA 0.192 4.512 4.320 0.000 0.000 0.227 268 A C 1.596 179.076 177.584 -0.173 0.000 1.259 268 A CA 0.798 52.684 52.037 -0.251 0.000 0.870 268 A CB 0.065 18.575 19.000 -0.817 0.000 0.927 268 A HN 0.636 nan 8.150 nan 0.000 0.497 269 D N -0.066 120.337 120.400 0.005 0.000 2.349 269 D HA -0.083 4.557 4.640 0.000 0.000 0.224 269 D C 1.289 177.626 176.300 0.062 0.000 1.029 269 D CA 0.991 55.037 54.000 0.076 0.000 0.879 269 D CB -0.630 40.341 40.800 0.286 0.000 0.906 269 D HN 0.367 nan 8.370 nan 0.000 0.528 270 S N -0.482 115.277 115.700 0.098 0.000 2.593 270 S HA 0.138 4.608 4.470 0.000 0.000 0.217 270 S C 0.802 175.522 174.600 0.200 0.000 0.966 270 S CA -0.524 57.785 58.200 0.182 0.000 0.914 270 S CB -0.386 63.029 63.200 0.357 0.000 0.776 270 S HN 0.179 nan 8.310 nan 0.000 0.523 271 L N 1.926 123.176 121.223 0.045 0.000 2.375 271 L HA 0.354 4.694 4.340 0.000 0.000 0.271 271 L C 0.889 177.773 176.870 0.024 0.000 1.107 271 L CA -0.596 54.234 54.840 -0.016 0.000 0.806 271 L CB 0.990 42.958 42.059 -0.153 0.000 1.146 271 L HN 0.138 nan 8.230 nan 0.000 0.447 272 S N 1.367 117.077 115.700 0.016 0.000 2.593 272 S HA 0.165 4.636 4.470 0.000 0.000 0.300 272 S C 1.098 175.697 174.600 -0.002 0.000 1.267 272 S CA 0.696 58.907 58.200 0.018 0.000 1.065 272 S CB -0.073 63.125 63.200 -0.004 0.000 0.807 272 S HN 1.015 nan 8.310 nan 0.000 0.499 273 G N 3.554 112.363 108.800 0.015 0.000 2.159 273 G HA2 -0.266 3.694 3.960 0.000 0.000 0.256 273 G HA3 -0.266 3.694 3.960 0.000 0.000 0.256 273 G C -0.181 174.726 174.900 0.011 0.000 0.977 273 G CA 0.298 45.400 45.100 0.004 0.000 0.652 273 G HN 0.923 nan 8.290 nan 0.000 0.531 274 D N -0.712 119.707 120.400 0.030 0.000 2.443 274 D HA 0.376 5.016 4.640 0.000 0.000 0.239 274 D C 1.640 177.996 176.300 0.093 0.000 1.136 274 D CA 0.025 54.060 54.000 0.059 0.000 0.879 274 D CB 0.394 41.248 40.800 0.091 0.000 1.195 274 D HN 0.249 nan 8.370 nan 0.000 0.443 275 R N 2.839 123.410 120.500 0.118 0.000 2.105 275 R HA -0.108 4.232 4.340 0.000 0.000 0.239 275 R C 1.173 177.530 176.300 0.095 0.000 1.135 275 R CA 1.353 57.511 56.100 0.097 0.000 0.967 275 R CB -0.026 30.335 30.300 0.102 0.000 0.861 275 R HN 0.617 nan 8.270 nan 0.000 0.442 276 L N -1.177 120.136 121.223 0.151 0.000 2.500 276 L HA 0.322 4.662 4.340 0.000 0.000 0.219 276 L C 1.342 178.335 176.870 0.206 0.000 1.057 276 L CA 0.042 54.954 54.840 0.119 0.000 0.854 276 L CB 0.144 42.202 42.059 -0.001 0.000 1.078 276 L HN 0.150 nan 8.230 nan 0.000 0.480 277 G N -1.184 107.742 108.800 0.210 0.000 2.562 277 G HA2 0.290 4.250 3.960 0.000 0.000 0.275 277 G HA3 0.290 4.250 3.960 0.000 0.000 0.275 277 G C -0.124 174.831 174.900 0.091 0.000 1.196 277 G CA -0.230 44.954 45.100 0.141 0.000 0.908 277 G HN 0.224 nan 8.290 nan 0.000 0.524 278 C N 0.376 119.686 119.300 0.016 0.000 3.226 278 C HA 0.403 4.863 4.460 0.000 0.000 0.258 278 C C 0.410 175.549 174.990 0.248 0.000 1.688 278 C CA -0.795 58.270 59.018 0.079 0.000 1.774 278 C CB -1.988 25.764 27.740 0.020 0.000 3.167 278 C HN 0.516 nan 8.230 nan 0.000 0.509 279 F N 1.209 121.163 119.950 0.008 0.000 2.375 279 F HA 0.292 4.819 4.527 0.000 0.000 0.317 279 F C 1.121 176.923 175.800 0.004 0.000 1.124 279 F CA -0.453 57.556 58.000 0.015 0.000 1.050 279 F CB 0.748 39.772 39.000 0.040 0.000 1.314 279 F HN 0.019 nan 8.300 nan 0.000 0.511 280 N N 1.411 120.196 118.700 0.142 0.000 2.497 280 N HA 0.245 4.985 4.740 0.000 0.000 0.284 280 N C -1.177 174.337 175.510 0.007 0.000 1.459 280 N CA -0.061 53.020 53.050 0.051 0.000 0.899 280 N CB 0.007 38.504 38.487 0.016 0.000 1.316 280 N HN 0.346 nan 8.380 nan 0.000 0.500 281 L N 0.635 121.868 121.223 0.016 0.000 2.395 281 L HA 0.357 4.698 4.340 0.000 0.000 0.269 281 L C 1.290 178.138 176.870 -0.035 0.000 1.133 281 L CA -0.447 54.369 54.840 -0.041 0.000 0.812 281 L CB 0.941 42.953 42.059 -0.077 0.000 1.125 281 L HN 0.203 nan 8.230 nan 0.000 0.452 282 T N -1.368 113.159 114.554 -0.046 0.000 2.862 282 T HA 0.242 4.592 4.350 0.000 0.000 0.276 282 T C 1.173 175.853 174.700 -0.033 0.000 0.974 282 T CA -0.856 61.219 62.100 -0.042 0.000 0.966 282 T CB 1.419 70.263 68.868 -0.041 0.000 1.072 282 T HN 0.228 nan 8.240 nan 0.000 0.538 283 V N 1.186 121.077 119.914 -0.038 0.000 2.407 283 V HA -0.118 4.002 4.120 0.000 0.000 0.248 283 V C 2.828 178.963 176.094 0.069 0.000 1.055 283 V CA 1.815 64.101 62.300 -0.023 0.000 1.049 283 V CB -0.850 30.912 31.823 -0.102 0.000 0.662 283 V HN 0.865 nan 8.190 nan 0.000 0.455 284 K N 0.039 120.448 120.400 0.015 0.000 2.057 284 K HA -0.095 4.225 4.320 0.000 0.000 0.206 284 K C 2.258 178.878 176.600 0.034 0.000 1.050 284 K CA 1.399 57.693 56.287 0.012 0.000 0.935 284 K CB -0.633 31.784 32.500 -0.139 0.000 0.715 284 K HN 0.551 nan 8.250 nan 0.000 0.439 285 G N 0.564 109.353 108.800 -0.018 0.000 2.418 285 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 285 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 285 G C 1.367 176.192 174.900 -0.125 0.000 1.158 285 G CA 0.827 45.885 45.100 -0.070 0.000 0.771 285 G HN 0.344 nan 8.290 nan 0.000 0.545 286 H N 1.101 120.063 119.070 -0.180 0.000 2.326 286 H HA 0.044 4.600 4.556 0.000 0.000 0.301 286 H C 2.815 178.071 175.328 -0.120 0.000 1.081 286 H CA 1.488 57.409 56.048 -0.212 0.000 1.334 286 H CB -0.174 29.512 29.762 -0.126 0.000 1.385 286 H HN 0.296 nan 8.280 nan 0.000 0.504 287 A N 1.040 123.970 122.820 0.183 0.000 1.972 287 A HA -0.176 4.144 4.320 0.000 0.000 0.219 287 A C 2.368 179.992 177.584 0.067 0.000 1.169 287 A CA 1.715 53.868 52.037 0.193 0.000 0.635 287 A CB -0.428 18.816 19.000 0.408 0.000 0.810 287 A HN 0.348 nan 8.150 nan 0.000 0.446 288 K N -0.164 120.246 120.400 0.018 0.000 2.160 288 K HA -0.177 4.143 4.320 0.000 0.000 0.206 288 K C 1.722 178.276 176.600 -0.078 0.000 1.047 288 K CA 1.985 58.265 56.287 -0.011 0.000 0.930 288 K CB -0.896 31.588 32.500 -0.026 0.000 0.720 288 K HN 0.552 nan 8.250 nan 0.000 0.450 289 C N -0.863 118.262 119.300 -0.292 0.000 2.425 289 C HA -0.041 4.419 4.460 0.000 0.000 0.277 289 C C 2.480 177.419 174.990 -0.085 0.000 1.280 289 C CA 0.629 59.310 59.018 -0.561 0.000 1.744 289 C CB -0.659 26.429 27.740 -1.087 0.000 1.989 289 C HN 0.288 nan 8.230 nan 0.000 0.491 290 V N 1.025 120.924 119.914 -0.025 0.000 2.307 290 V HA -0.216 3.904 4.120 0.000 0.000 0.245 290 V C 2.351 178.507 176.094 0.104 0.000 1.045 290 V CA 1.995 64.347 62.300 0.085 0.000 1.024 290 V CB -0.820 31.071 31.823 0.113 0.000 0.651 290 V HN 0.591 nan 8.190 nan 0.000 0.449 291 E N 0.046 120.290 120.200 0.073 0.000 2.070 291 E HA -0.219 4.131 4.350 0.000 0.000 0.197 291 E C 2.266 178.931 176.600 0.108 0.000 1.004 291 E CA 1.760 58.201 56.400 0.068 0.000 0.805 291 E CB -0.366 29.364 29.700 0.049 0.000 0.744 291 E HN 0.435 nan 8.360 nan 0.000 0.451 292 V N 0.970 120.989 119.914 0.174 0.000 2.255 292 V HA -0.261 3.859 4.120 0.000 0.000 0.247 292 V C 2.378 178.686 176.094 0.356 0.000 1.051 292 V CA 1.604 64.064 62.300 0.266 0.000 1.018 292 V CB -0.422 31.668 31.823 0.445 0.000 0.641 292 V HN 0.142 nan 8.190 nan 0.000 0.445 293 V N -0.574 119.579 119.914 0.399 0.000 2.295 293 V HA -0.307 3.813 4.120 0.000 0.000 0.246 293 V C 2.417 178.716 176.094 0.342 0.000 1.049 293 V CA 2.152 64.701 62.300 0.414 0.000 1.024 293 V CB -0.757 31.252 31.823 0.310 0.000 0.648 293 V HN 0.505 nan 8.190 nan 0.000 0.447 294 K N 0.302 120.825 120.400 0.204 0.000 2.089 294 K HA -0.263 4.057 4.320 0.000 0.000 0.210 294 K C 2.224 178.872 176.600 0.080 0.000 1.048 294 K CA 2.150 58.511 56.287 0.125 0.000 0.926 294 K CB -0.473 32.073 32.500 0.076 0.000 0.714 294 K HN 0.757 nan 8.250 nan 0.000 0.448 295 T N -1.754 112.804 114.554 0.008 0.000 3.007 295 T HA -0.108 4.242 4.350 0.000 0.000 0.270 295 T C 1.492 176.040 174.700 -0.253 0.000 1.107 295 T CA 0.815 62.819 62.100 -0.160 0.000 1.118 295 T CB -0.366 68.332 68.868 -0.283 0.000 0.889 295 T HN 0.064 nan 8.240 nan 0.000 0.506 296 F N 1.841 121.817 119.950 0.043 0.000 2.699 296 F HA 0.257 4.785 4.527 0.000 0.000 0.298 296 F C 0.982 176.799 175.800 0.029 0.000 1.154 296 F CA -0.244 57.777 58.000 0.035 0.000 1.457 296 F CB -0.747 38.277 39.000 0.040 0.000 1.106 296 F HN 0.110 nan 8.300 nan 0.000 0.585 297 N N 1.151 119.935 118.700 0.140 0.000 2.725 297 N HA -0.200 4.540 4.740 0.000 0.000 0.251 297 N C -0.802 174.767 175.510 0.099 0.000 1.031 297 N CA 0.573 53.677 53.050 0.089 0.000 0.720 297 N CB -1.570 36.947 38.487 0.050 0.000 0.930 297 N HN 0.270 nan 8.380 nan 0.000 0.543 298 L N -0.140 121.152 121.223 0.115 0.000 2.330 298 L HA 0.542 4.882 4.340 0.000 0.000 0.271 298 L C -1.737 175.163 176.870 0.051 0.000 1.013 298 L CA -2.013 52.874 54.840 0.079 0.000 0.816 298 L CB 1.168 43.272 42.059 0.075 0.000 1.287 298 L HN -0.194 nan 8.230 nan 0.000 0.435 299 P HA 0.008 nan 4.420 nan 0.000 0.260 299 P C -1.120 176.170 177.300 -0.017 0.000 1.172 299 P CA 0.140 63.240 63.100 0.001 0.000 0.760 299 P CB 0.341 32.026 31.700 -0.025 0.000 0.773 300 L N 5.315 126.539 121.223 0.002 0.000 2.406 300 L HA 0.535 4.875 4.340 0.000 0.000 0.272 300 L C -1.616 175.249 176.870 -0.009 0.000 0.980 300 L CA -0.908 53.936 54.840 0.008 0.000 0.831 300 L CB 1.770 43.852 42.059 0.040 0.000 1.253 300 L HN 0.097 nan 8.230 nan 0.000 0.406 301 L N 5.761 126.973 121.223 -0.018 0.000 2.265 301 L HA 0.631 4.971 4.340 0.000 0.000 0.289 301 L C -0.867 175.974 176.870 -0.048 0.000 1.033 301 L CA 0.014 54.827 54.840 -0.044 0.000 0.814 301 L CB 1.108 43.141 42.059 -0.044 0.000 1.203 301 L HN 0.717 nan 8.230 nan 0.000 0.423 302 M N 6.400 125.925 119.600 -0.125 0.000 2.205 302 M HA 0.504 4.985 4.480 0.000 0.000 0.344 302 M C -0.999 175.109 176.300 -0.319 0.000 1.085 302 M CA -0.215 54.988 55.300 -0.162 0.000 1.001 302 M CB 1.447 33.924 32.600 -0.205 0.000 1.626 302 M HN 0.468 nan 8.290 nan 0.000 0.442 303 L N 1.041 122.178 121.223 -0.144 0.000 2.301 303 L HA 0.812 5.152 4.340 0.000 0.000 0.264 303 L C 0.798 177.666 176.870 -0.002 0.000 1.016 303 L CA -0.898 53.857 54.840 -0.142 0.000 0.821 303 L CB 1.738 43.776 42.059 -0.034 0.000 1.346 303 L HN 0.784 nan 8.230 nan 0.000 0.429 304 G N -0.755 107.991 108.800 -0.089 0.000 2.735 304 G HA2 0.649 4.609 3.960 0.000 0.000 0.192 304 G HA3 0.649 4.609 3.960 0.000 0.000 0.192 304 G C 0.033 174.991 174.900 0.097 0.000 1.547 304 G CA 0.295 45.211 45.100 -0.307 0.000 1.080 304 G HN 0.991 nan 8.290 nan 0.000 0.569 305 G N -2.390 106.575 108.800 0.275 0.000 2.403 305 G HA2 0.535 4.495 3.960 0.000 0.000 0.223 305 G HA3 0.535 4.495 3.960 0.000 0.000 0.223 305 G C 0.283 175.371 174.900 0.313 0.000 1.287 305 G CA 0.261 45.499 45.100 0.230 0.000 0.982 305 G HN 1.352 nan 8.290 nan 0.000 0.471 306 G N -1.162 107.777 108.800 0.231 0.000 2.631 306 G HA2 0.703 4.663 3.960 0.000 0.000 0.271 306 G HA3 0.703 4.663 3.960 0.000 0.000 0.271 306 G C 0.607 175.365 174.900 -0.236 0.000 1.302 306 G CA 0.649 45.813 45.100 0.107 0.000 1.002 306 G HN 2.259 nan 8.290 nan 0.000 0.519 307 G N -2.291 105.954 108.800 -0.926 0.000 2.677 307 G HA2 0.205 4.166 3.960 0.000 0.000 0.321 307 G HA3 0.205 4.166 3.960 0.000 0.000 0.321 307 G C -0.681 173.593 174.900 -1.043 0.000 1.449 307 G CA -0.443 44.203 45.100 -0.757 0.000 1.064 307 G HN 0.694 nan 8.290 nan 0.000 0.627 308 Y N 0.446 120.724 120.300 -0.038 0.000 2.499 308 Y HA 0.316 4.866 4.550 0.000 0.000 0.253 308 Y C 1.505 177.375 175.900 -0.051 0.000 1.105 308 Y CA 0.048 58.135 58.100 -0.021 0.000 1.240 308 Y CB 1.527 40.007 38.460 0.034 0.000 1.289 308 Y HN 0.453 nan 8.280 nan 0.000 0.534 309 T N 3.571 118.112 114.554 -0.022 0.000 2.910 309 T HA 0.229 4.580 4.350 0.000 0.000 0.323 309 T C 1.496 176.114 174.700 -0.137 0.000 1.091 309 T CA -0.318 61.749 62.100 -0.055 0.000 0.960 309 T CB 0.217 69.053 68.868 -0.053 0.000 1.024 309 T HN 0.356 nan 8.240 nan 0.000 0.509 310 I N 1.984 122.482 120.570 -0.121 0.000 2.546 310 I HA -0.099 4.071 4.170 0.000 0.000 0.255 310 I C 2.506 178.473 176.117 -0.250 0.000 1.163 310 I CA 0.623 61.803 61.300 -0.200 0.000 1.457 310 I CB -0.328 37.572 38.000 -0.166 0.000 1.092 310 I HN 0.432 nan 8.210 nan 0.000 0.434 311 R N 1.503 121.869 120.500 -0.223 0.000 2.105 311 R HA -0.150 4.190 4.340 0.000 0.000 0.239 311 R C 1.506 177.766 176.300 -0.067 0.000 1.135 311 R CA 1.987 57.924 56.100 -0.271 0.000 0.967 311 R CB -1.002 29.108 30.300 -0.317 0.000 0.861 311 R HN 0.386 nan 8.270 nan 0.000 0.442 312 N N 0.740 119.354 118.700 -0.143 0.000 2.300 312 N HA -0.038 4.702 4.740 0.000 0.000 0.179 312 N C 1.910 177.222 175.510 -0.330 0.000 1.016 312 N CA 1.072 54.016 53.050 -0.176 0.000 0.876 312 N CB -0.142 38.238 38.487 -0.178 0.000 0.979 312 N HN 0.065 nan 8.380 nan 0.000 0.432 313 V N 1.727 121.374 119.914 -0.444 0.000 2.287 313 V HA -0.224 3.896 4.120 0.000 0.000 0.248 313 V C 2.468 178.156 176.094 -0.676 0.000 1.053 313 V CA 1.922 63.745 62.300 -0.794 0.000 1.027 313 V CB -1.040 30.305 31.823 -0.795 0.000 0.646 313 V HN 0.279 nan 8.190 nan 0.000 0.447 314 A N -0.033 122.595 122.820 -0.321 0.000 1.902 314 A HA -0.243 4.077 4.320 0.000 0.000 0.217 314 A C 2.375 179.915 177.584 -0.074 0.000 1.181 314 A CA 2.005 53.979 52.037 -0.106 0.000 0.623 314 A CB -0.499 18.564 19.000 0.106 0.000 0.818 314 A HN 0.530 nan 8.150 nan 0.000 0.443 315 R N -1.304 119.158 120.500 -0.063 0.000 2.073 315 R HA -0.151 4.189 4.340 0.000 0.000 0.234 315 R C 2.409 178.614 176.300 -0.159 0.000 1.134 315 R CA 1.473 57.504 56.100 -0.115 0.000 0.952 315 R CB -0.983 29.242 30.300 -0.125 0.000 0.850 315 R HN 0.655 nan 8.270 nan 0.000 0.433 316 C N -0.125 119.008 119.300 -0.279 0.000 2.436 316 C HA -0.110 4.350 4.460 0.000 0.000 0.277 316 C C 2.198 177.106 174.990 -0.137 0.000 1.241 316 C CA 0.460 59.309 59.018 -0.282 0.000 1.721 316 C CB -0.941 26.449 27.740 -0.583 0.000 2.043 316 C HN 0.621 nan 8.230 nan 0.000 0.472 317 W N 0.622 121.658 121.300 -0.440 0.000 2.518 317 W HA 0.100 4.760 4.660 0.000 0.000 0.273 317 W C 2.570 178.871 176.519 -0.363 0.000 1.247 317 W CA 1.113 57.964 57.345 -0.823 0.000 1.288 317 W CB -1.741 26.787 29.460 -1.552 0.000 1.107 317 W HN 0.323 nan 8.180 nan 0.000 0.586 318 T N 0.011 114.579 114.554 0.024 0.000 2.674 318 T HA -0.272 4.078 4.350 0.000 0.000 0.265 318 T C 1.538 176.272 174.700 0.055 0.000 1.039 318 T CA 1.715 63.858 62.100 0.072 0.000 1.150 318 T CB -0.770 68.121 68.868 0.038 0.000 0.864 318 T HN 0.059 nan 8.240 nan 0.000 0.427 319 Y N 1.927 122.171 120.300 -0.093 0.000 2.224 319 Y HA -0.105 4.445 4.550 0.000 0.000 0.289 319 Y C 2.257 178.183 175.900 0.044 0.000 1.146 319 Y CA 1.305 59.353 58.100 -0.086 0.000 1.182 319 Y CB -0.236 38.158 38.460 -0.110 0.000 0.983 319 Y HN 0.326 nan 8.280 nan 0.000 0.524 320 E N -1.343 118.914 120.200 0.095 0.000 2.208 320 E HA -0.132 4.219 4.350 0.000 0.000 0.193 320 E C 1.992 178.739 176.600 0.245 0.000 0.988 320 E CA 1.396 57.893 56.400 0.162 0.000 0.828 320 E CB -0.070 29.844 29.700 0.357 0.000 0.763 320 E HN 0.423 nan 8.360 nan 0.000 0.478 321 T N 0.904 115.663 114.554 0.341 0.000 2.777 321 T HA -0.144 4.207 4.350 0.000 0.000 0.266 321 T C 2.039 176.773 174.700 0.057 0.000 1.040 321 T CA 1.187 63.466 62.100 0.298 0.000 1.141 321 T CB -0.184 68.916 68.868 0.387 0.000 0.868 321 T HN 0.235 nan 8.240 nan 0.000 0.444 322 A N 1.001 123.782 122.820 -0.066 0.000 1.933 322 A HA -0.044 4.276 4.320 0.000 0.000 0.218 322 A C 2.581 180.044 177.584 -0.202 0.000 1.175 322 A CA 1.261 53.198 52.037 -0.167 0.000 0.628 322 A CB -1.028 17.816 19.000 -0.260 0.000 0.814 322 A HN 0.349 nan 8.150 nan 0.000 0.444 323 V N -0.120 119.621 119.914 -0.290 0.000 2.295 323 V HA -0.272 3.848 4.120 0.000 0.000 0.246 323 V C 3.065 179.115 176.094 -0.075 0.000 1.049 323 V CA 1.975 64.142 62.300 -0.223 0.000 1.024 323 V CB -1.224 30.453 31.823 -0.244 0.000 0.648 323 V HN 0.620 nan 8.190 nan 0.000 0.447 324 A N -0.450 122.363 122.820 -0.013 0.000 1.978 324 A HA -0.147 4.173 4.320 0.000 0.000 0.220 324 A C 2.074 179.660 177.584 0.002 0.000 1.170 324 A CA 1.708 53.758 52.037 0.022 0.000 0.636 324 A CB -0.507 18.529 19.000 0.059 0.000 0.810 324 A HN 0.547 nan 8.150 nan 0.000 0.448 325 L N -0.691 120.522 121.223 -0.017 0.000 2.591 325 L HA 0.024 4.364 4.340 0.000 0.000 0.228 325 L C -0.195 176.653 176.870 -0.037 0.000 1.133 325 L CA 0.064 54.889 54.840 -0.026 0.000 0.880 325 L CB -0.388 41.647 42.059 -0.039 0.000 1.033 325 L HN 0.324 nan 8.230 nan 0.000 0.450 326 D N -0.024 120.348 120.400 -0.046 0.000 2.701 326 D HA -0.241 4.399 4.640 0.000 0.000 0.235 326 D C -0.181 176.089 176.300 -0.049 0.000 1.155 326 D CA 0.694 54.667 54.000 -0.046 0.000 0.649 326 D CB -1.123 39.660 40.800 -0.027 0.000 1.050 326 D HN 0.312 nan 8.370 nan 0.000 0.425 327 C N 1.348 120.606 119.300 -0.070 0.000 2.293 327 C HA 0.262 4.722 4.460 0.000 0.000 0.323 327 C C 0.464 175.414 174.990 -0.067 0.000 1.240 327 C CA -0.749 58.231 59.018 -0.064 0.000 1.497 327 C CB 0.448 28.145 27.740 -0.072 0.000 2.171 327 C HN 0.135 nan 8.230 nan 0.000 0.465 328 E N 4.915 125.098 120.200 -0.028 0.000 2.344 328 E HA 0.373 4.723 4.350 0.000 0.000 0.270 328 E C -0.191 176.413 176.600 0.006 0.000 1.021 328 E CA 0.327 56.733 56.400 0.009 0.000 0.887 328 E CB 0.673 30.389 29.700 0.027 0.000 0.997 328 E HN 0.766 nan 8.360 nan 0.000 0.429 329 I N 0.416 120.995 120.570 0.015 0.000 2.689 329 I HA 0.562 4.732 4.170 0.000 0.000 0.299 329 I C -2.435 173.737 176.117 0.091 0.000 1.059 329 I CA -2.870 58.417 61.300 -0.021 0.000 1.055 329 I CB 1.586 39.344 38.000 -0.403 0.000 1.243 329 I HN 0.248 nan 8.210 nan 0.000 0.425 330 P HA 0.153 nan 4.420 nan 0.000 0.272 330 P C -0.175 177.271 177.300 0.243 0.000 1.223 330 P CA -0.098 63.127 63.100 0.208 0.000 0.784 330 P CB 0.808 32.626 31.700 0.196 0.000 0.923 331 N N 0.774 119.583 118.700 0.182 0.000 2.244 331 N HA -0.161 4.579 4.740 0.000 0.000 0.183 331 N C 0.403 176.003 175.510 0.150 0.000 1.016 331 N CA 0.729 53.880 53.050 0.170 0.000 0.866 331 N CB -0.325 38.258 38.487 0.161 0.000 0.980 331 N HN 0.497 nan 8.380 nan 0.000 0.430 332 E N 0.557 120.844 120.200 0.145 0.000 2.265 332 E HA 0.080 4.430 4.350 0.000 0.000 0.272 332 E C -0.557 176.102 176.600 0.099 0.000 1.067 332 E CA -0.055 56.419 56.400 0.124 0.000 0.900 332 E CB 0.137 29.899 29.700 0.102 0.000 1.017 332 E HN 0.222 nan 8.360 nan 0.000 0.431 333 L N 7.585 128.863 121.223 0.091 0.000 2.455 333 L HA 0.248 4.588 4.340 0.000 0.000 0.272 333 L C -1.622 175.222 176.870 -0.043 0.000 1.174 333 L CA -1.718 53.102 54.840 -0.033 0.000 0.869 333 L CB 0.254 42.291 42.059 -0.036 0.000 1.130 333 L HN 0.582 nan 8.230 nan 0.000 0.474 334 P HA -0.021 nan 4.420 nan 0.000 0.274 334 P C -0.740 176.497 177.300 -0.105 0.000 1.231 334 P CA -0.358 62.594 63.100 -0.246 0.000 0.790 334 P CB 0.490 31.936 31.700 -0.423 0.000 0.951 335 Y N 3.010 123.123 120.300 -0.311 0.000 2.788 335 Y HA -0.055 4.495 4.550 0.000 0.000 0.341 335 Y C 0.712 176.523 175.900 -0.147 0.000 1.258 335 Y CA 1.284 59.118 58.100 -0.444 0.000 1.503 335 Y CB 0.215 38.379 38.460 -0.493 0.000 1.325 335 Y HN 0.619 nan 8.280 nan 0.000 0.614 336 N N 0.531 118.709 118.700 -0.869 0.000 3.116 336 N HA 0.175 4.915 4.740 0.000 0.000 0.244 336 N C -0.941 174.228 175.510 -0.568 0.000 1.485 336 N CA -0.699 52.090 53.050 -0.435 0.000 0.884 336 N CB 0.635 39.068 38.487 -0.089 0.000 1.415 336 N HN 0.335 nan 8.380 nan 0.000 0.524 337 D N -1.170 118.993 120.400 -0.395 0.000 2.350 337 D HA -0.045 4.595 4.640 0.000 0.000 0.216 337 D C -0.195 175.688 176.300 -0.695 0.000 0.968 337 D CA 1.472 55.122 54.000 -0.584 0.000 0.894 337 D CB -0.121 40.214 40.800 -0.775 0.000 0.909 337 D HN 0.549 nan 8.370 nan 0.000 0.520 338 Y N -1.353 119.005 120.300 0.097 0.000 2.716 338 Y HA 0.199 4.749 4.550 0.000 0.000 0.260 338 Y C 1.235 177.368 175.900 0.389 0.000 1.141 338 Y CA -0.733 57.467 58.100 0.167 0.000 1.168 338 Y CB -0.315 38.051 38.460 -0.156 0.000 1.189 338 Y HN -0.183 nan 8.280 nan 0.000 0.549 339 F N 2.554 122.635 119.950 0.219 0.000 2.154 339 F HA -0.273 4.254 4.527 0.000 0.000 0.301 339 F C 2.511 178.648 175.800 0.562 0.000 1.087 339 F CA 1.946 60.151 58.000 0.341 0.000 1.274 339 F CB 0.299 39.264 39.000 -0.058 0.000 1.009 339 F HN 0.230 nan 8.300 nan 0.000 0.485 340 E N -0.383 120.100 120.200 0.473 0.000 2.265 340 E HA -0.279 4.071 4.350 0.000 0.000 0.196 340 E C 1.736 178.415 176.600 0.133 0.000 0.996 340 E CA 1.313 57.913 56.400 0.332 0.000 0.832 340 E CB -1.421 28.419 29.700 0.233 0.000 0.756 340 E HN 0.535 nan 8.360 nan 0.000 0.491 341 Y N -0.062 120.169 120.300 -0.116 0.000 2.497 341 Y HA -0.010 4.540 4.550 0.000 0.000 0.292 341 Y C 1.472 177.032 175.900 -0.566 0.000 1.137 341 Y CA 0.861 58.718 58.100 -0.406 0.000 1.285 341 Y CB -0.374 37.689 38.460 -0.662 0.000 0.991 341 Y HN 0.002 nan 8.280 nan 0.000 0.556 342 F N -0.854 119.085 119.950 -0.020 0.000 2.693 342 F HA 0.309 4.836 4.527 0.000 0.000 0.303 342 F C 1.679 177.091 175.800 -0.645 0.000 1.097 342 F CA -0.355 57.512 58.000 -0.221 0.000 1.330 342 F CB -0.391 38.526 39.000 -0.139 0.000 1.067 342 F HN -0.157 nan 8.300 nan 0.000 0.565 343 G N 1.386 109.748 108.800 -0.731 0.000 2.667 343 G HA2 0.208 4.168 3.960 0.000 0.000 0.250 343 G HA3 0.208 4.168 3.960 0.000 0.000 0.250 343 G C -1.412 173.157 174.900 -0.551 0.000 1.212 343 G CA -0.765 43.631 45.100 -1.172 0.000 0.874 343 G HN 0.012 nan 8.290 nan 0.000 0.561 344 P HA 0.053 nan 4.420 nan 0.000 0.251 344 P C 0.657 177.652 177.300 -0.508 0.000 1.223 344 P CA 0.655 63.479 63.100 -0.461 0.000 0.796 344 P CB 0.420 32.009 31.700 -0.184 0.000 1.068 345 D N -0.229 119.889 120.400 -0.471 0.000 2.201 345 D HA -0.118 4.522 4.640 0.000 0.000 0.209 345 D C 0.541 176.789 176.300 -0.087 0.000 0.961 345 D CA 0.182 54.062 54.000 -0.200 0.000 0.861 345 D CB -0.875 39.860 40.800 -0.109 0.000 0.997 345 D HN 0.136 nan 8.370 nan 0.000 0.486 346 F N 0.531 120.444 119.950 -0.062 0.000 3.074 346 F HA -0.183 4.345 4.527 0.000 0.000 0.289 346 F C 0.206 175.971 175.800 -0.059 0.000 0.863 346 F CA 0.293 58.213 58.000 -0.134 0.000 1.121 346 F CB -1.520 37.355 39.000 -0.208 0.000 1.169 346 F HN -0.062 nan 8.300 nan 0.000 0.570 347 K N 0.403 120.833 120.400 0.050 0.000 2.166 347 K HA 0.572 4.892 4.320 0.000 0.000 0.245 347 K C 0.695 177.269 176.600 -0.042 0.000 0.967 347 K CA -0.926 55.381 56.287 0.034 0.000 0.863 347 K CB 1.459 33.982 32.500 0.039 0.000 1.107 347 K HN 0.043 nan 8.250 nan 0.000 0.436 348 L N 1.332 122.510 121.223 -0.075 0.000 2.044 348 L HA -0.029 4.311 4.340 0.000 0.000 0.205 348 L C 0.710 177.340 176.870 -0.400 0.000 1.075 348 L CA 1.762 56.454 54.840 -0.246 0.000 0.747 348 L CB -0.220 41.651 42.059 -0.313 0.000 0.903 348 L HN 0.468 nan 8.230 nan 0.000 0.435 349 H N 0.452 119.448 119.070 -0.123 0.000 2.551 349 H HA 0.397 4.953 4.556 0.000 0.000 0.358 349 H C -0.043 175.219 175.328 -0.110 0.000 1.151 349 H CA 0.098 56.048 56.048 -0.163 0.000 1.374 349 H CB 0.902 30.546 29.762 -0.197 0.000 1.473 349 H HN 0.272 nan 8.280 nan 0.000 0.574 350 I N -1.480 119.097 120.570 0.011 0.000 2.910 350 I HA 0.491 4.661 4.170 0.000 0.000 0.310 350 I C -0.291 175.814 176.117 -0.019 0.000 1.043 350 I CA -0.864 60.423 61.300 -0.022 0.000 1.053 350 I CB 2.148 40.117 38.000 -0.052 0.000 1.242 350 I HN 0.181 nan 8.210 nan 0.000 0.452 351 S N 3.424 119.109 115.700 -0.026 0.000 2.525 351 S HA 0.572 5.042 4.470 0.000 0.000 0.290 351 S C -2.311 172.273 174.600 -0.026 0.000 1.152 351 S CA -0.979 57.205 58.200 -0.026 0.000 1.072 351 S CB 1.136 64.322 63.200 -0.023 0.000 1.027 351 S HN 0.579 nan 8.310 nan 0.000 0.500 352 P HA 0.213 nan 4.420 nan 0.000 0.274 352 P C -0.295 176.996 177.300 -0.015 0.000 1.237 352 P CA -0.476 62.612 63.100 -0.019 0.000 0.793 352 P CB 0.475 32.163 31.700 -0.020 0.000 0.977 353 S N -0.062 115.633 115.700 -0.008 0.000 2.655 353 S HA 0.117 4.587 4.470 0.000 0.000 0.265 353 S C 0.913 175.509 174.600 -0.005 0.000 1.240 353 S CA -0.325 57.871 58.200 -0.006 0.000 0.986 353 S CB -0.149 63.051 63.200 0.001 0.000 0.985 353 S HN 0.609 nan 8.310 nan 0.000 0.562 354 N N -0.115 118.582 118.700 -0.004 0.000 2.370 354 N HA 0.052 4.792 4.740 0.000 0.000 0.198 354 N C 0.778 176.288 175.510 -0.002 0.000 1.156 354 N CA -0.386 52.661 53.050 -0.004 0.000 0.839 354 N CB -0.441 38.043 38.487 -0.005 0.000 0.989 354 N HN 0.793 nan 8.380 nan 0.000 0.468 355 M N 0.088 119.689 119.600 0.003 0.000 2.252 355 M HA 0.158 4.638 4.480 0.000 0.000 0.333 355 M C -0.560 175.741 176.300 0.001 0.000 1.111 355 M CA 0.132 55.436 55.300 0.006 0.000 1.140 355 M CB 0.546 33.157 32.600 0.017 0.000 1.538 355 M HN -0.169 nan 8.290 nan 0.000 0.448 356 T N 2.626 117.180 114.554 -0.000 0.000 2.901 356 T HA 0.083 4.433 4.350 0.000 0.000 0.301 356 T C 0.169 174.861 174.700 -0.013 0.000 1.012 356 T CA -0.285 61.811 62.100 -0.007 0.000 1.135 356 T CB 0.033 68.896 68.868 -0.008 0.000 0.936 356 T HN 0.681 nan 8.240 nan 0.000 0.539 357 N N 2.674 121.361 118.700 -0.022 0.000 2.415 357 N HA 0.045 4.785 4.740 0.000 0.000 0.246 357 N C 1.060 176.541 175.510 -0.048 0.000 1.078 357 N CA -0.249 52.779 53.050 -0.037 0.000 0.942 357 N CB 0.745 39.208 38.487 -0.039 0.000 1.140 357 N HN 0.412 nan 8.380 nan 0.000 0.501 358 Q N 1.398 121.161 119.800 -0.062 0.000 2.488 358 Q HA 0.044 4.384 4.340 0.000 0.000 0.211 358 Q C -0.456 175.445 176.000 -0.165 0.000 0.967 358 Q CA 0.606 56.353 55.803 -0.093 0.000 0.926 358 Q CB 0.002 28.688 28.738 -0.087 0.000 0.992 358 Q HN 0.558 nan 8.270 nan 0.000 0.506 359 N N 2.690 121.302 118.700 -0.147 0.000 2.521 359 N HA 0.045 4.785 4.740 0.000 0.000 0.236 359 N C -0.044 175.451 175.510 -0.025 0.000 1.067 359 N CA 0.116 53.078 53.050 -0.148 0.000 0.939 359 N CB 0.925 39.381 38.487 -0.053 0.000 1.201 359 N HN 0.133 nan 8.380 nan 0.000 0.511 360 T N -0.423 114.130 114.554 -0.003 0.000 2.900 360 T HA 0.151 4.501 4.350 0.000 0.000 0.307 360 T C -1.553 173.208 174.700 0.102 0.000 1.065 360 T CA -1.223 60.905 62.100 0.047 0.000 1.105 360 T CB 1.257 70.157 68.868 0.053 0.000 0.979 360 T HN 0.100 nan 8.240 nan 0.000 0.544 361 P HA -0.095 nan 4.420 nan 0.000 0.216 361 P C 1.291 178.635 177.300 0.074 0.000 1.150 361 P CA 1.077 64.215 63.100 0.063 0.000 0.843 361 P CB 0.052 31.773 31.700 0.035 0.000 0.787 362 E N -1.682 118.562 120.200 0.073 0.000 2.051 362 E HA -0.216 4.134 4.350 0.000 0.000 0.192 362 E C 1.988 178.638 176.600 0.084 0.000 0.991 362 E CA 1.115 57.552 56.400 0.061 0.000 0.799 362 E CB -1.328 28.403 29.700 0.053 0.000 0.748 362 E HN 0.353 nan 8.360 nan 0.000 0.449 363 Y N 0.762 121.064 120.300 0.004 0.000 2.128 363 Y HA -0.280 4.270 4.550 0.000 0.000 0.284 363 Y C 1.945 177.862 175.900 0.028 0.000 1.154 363 Y CA 1.673 59.777 58.100 0.007 0.000 1.149 363 Y CB -0.100 38.373 38.460 0.022 0.000 0.976 363 Y HN -0.025 nan 8.280 nan 0.000 0.505 364 M N 0.358 120.108 119.600 0.249 0.000 2.080 364 M HA -0.222 4.258 4.480 0.000 0.000 0.260 364 M C 1.947 178.295 176.300 0.081 0.000 1.068 364 M CA 1.653 57.087 55.300 0.223 0.000 1.109 364 M CB -1.220 31.488 32.600 0.180 0.000 1.342 364 M HN 0.320 nan 8.290 nan 0.000 0.405 365 E N 0.097 120.300 120.200 0.006 0.000 2.150 365 E HA -0.160 4.190 4.350 0.000 0.000 0.193 365 E C 2.025 178.537 176.600 -0.146 0.000 0.985 365 E CA 1.011 57.373 56.400 -0.065 0.000 0.814 365 E CB -0.293 29.381 29.700 -0.043 0.000 0.752 365 E HN 0.360 nan 8.360 nan 0.000 0.466 366 K N 0.916 121.219 120.400 -0.163 0.000 2.057 366 K HA -0.057 4.263 4.320 0.000 0.000 0.206 366 K C 1.938 178.341 176.600 -0.330 0.000 1.050 366 K CA 0.663 56.824 56.287 -0.210 0.000 0.935 366 K CB -0.189 32.204 32.500 -0.179 0.000 0.715 366 K HN -0.030 nan 8.250 nan 0.000 0.439 367 I N 1.506 121.778 120.570 -0.497 0.000 2.226 367 I HA -0.220 3.950 4.170 0.000 0.000 0.245 367 I C 2.237 177.968 176.117 -0.644 0.000 1.100 367 I CA 1.403 62.267 61.300 -0.726 0.000 1.374 367 I CB -1.110 36.134 38.000 -1.260 0.000 1.057 367 I HN 0.321 nan 8.210 nan 0.000 0.413 368 K N 0.665 120.791 120.400 -0.456 0.000 2.063 368 K HA -0.278 4.043 4.320 0.000 0.000 0.208 368 K C 2.215 178.477 176.600 -0.562 0.000 1.048 368 K CA 1.718 57.775 56.287 -0.384 0.000 0.928 368 K CB -0.015 32.309 32.500 -0.292 0.000 0.713 368 K HN 0.077 nan 8.250 nan 0.000 0.442 369 Q N 0.778 120.333 119.800 -0.409 0.000 2.084 369 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 369 Q C 1.941 177.854 176.000 -0.146 0.000 0.978 369 Q CA 1.633 57.278 55.803 -0.263 0.000 0.844 369 Q CB 0.035 28.676 28.738 -0.162 0.000 0.898 369 Q HN 0.285 nan 8.270 nan 0.000 0.426 370 R N -0.455 119.930 120.500 -0.192 0.000 2.081 370 R HA -0.090 4.250 4.340 0.000 0.000 0.235 370 R C 2.326 178.563 176.300 -0.106 0.000 1.131 370 R CA 1.333 57.346 56.100 -0.146 0.000 0.960 370 R CB -0.494 29.689 30.300 -0.194 0.000 0.856 370 R HN 0.309 nan 8.270 nan 0.000 0.436 371 L N -0.329 120.803 121.223 -0.151 0.000 2.083 371 L HA -0.163 4.177 4.340 0.000 0.000 0.209 371 L C 2.312 179.255 176.870 0.121 0.000 1.083 371 L CA 0.991 55.798 54.840 -0.055 0.000 0.752 371 L CB -0.449 41.558 42.059 -0.086 0.000 0.899 371 L HN 0.066 nan 8.230 nan 0.000 0.433 372 F N 0.912 120.811 119.950 -0.086 0.000 2.171 372 F HA -0.195 4.333 4.527 0.000 0.000 0.300 372 F C 2.561 178.307 175.800 -0.091 0.000 1.090 372 F CA 1.029 58.985 58.000 -0.073 0.000 1.293 372 F CB -0.696 38.272 39.000 -0.053 0.000 1.013 372 F HN 0.178 nan 8.300 nan 0.000 0.486 373 E N -0.226 120.033 120.200 0.099 0.000 2.077 373 E HA -0.212 4.138 4.350 0.000 0.000 0.193 373 E C 1.944 178.501 176.600 -0.070 0.000 0.989 373 E CA 1.164 57.563 56.400 -0.002 0.000 0.800 373 E CB -0.217 29.475 29.700 -0.015 0.000 0.746 373 E HN 0.349 nan 8.360 nan 0.000 0.452 374 N N 0.877 119.550 118.700 -0.045 0.000 2.120 374 N HA -0.123 4.617 4.740 0.000 0.000 0.188 374 N C 1.943 177.337 175.510 -0.193 0.000 1.024 374 N CA 0.843 53.850 53.050 -0.073 0.000 0.852 374 N CB -0.277 38.245 38.487 0.059 0.000 1.003 374 N HN 0.155 nan 8.380 nan 0.000 0.424 375 L N 0.636 121.788 121.223 -0.119 0.000 2.275 375 L HA -0.024 4.317 4.340 0.000 0.000 0.215 375 L C 2.251 178.998 176.870 -0.206 0.000 1.119 375 L CA 0.655 55.399 54.840 -0.160 0.000 0.790 375 L CB -0.188 41.804 42.059 -0.111 0.000 0.919 375 L HN 0.088 nan 8.230 nan 0.000 0.443 376 R N -0.454 119.927 120.500 -0.199 0.000 2.237 376 R HA -0.071 4.269 4.340 0.000 0.000 0.219 376 R C 1.839 177.990 176.300 -0.249 0.000 1.080 376 R CA 0.819 56.803 56.100 -0.192 0.000 0.995 376 R CB -0.039 30.171 30.300 -0.149 0.000 0.875 376 R HN 0.308 nan 8.270 nan 0.000 0.462 377 M N 0.274 119.632 119.600 -0.404 0.000 2.595 377 M HA 0.055 4.535 4.480 0.000 0.000 0.248 377 M C 1.027 177.088 176.300 -0.398 0.000 1.119 377 M CA 0.510 55.476 55.300 -0.557 0.000 1.079 377 M CB -0.437 31.379 32.600 -1.307 0.000 1.472 377 M HN 0.049 nan 8.290 nan 0.000 0.501 378 L N 0.000 121.044 121.223 -0.298 0.000 2.949 378 L HA 0.000 4.340 4.340 0.000 0.000 0.249 378 L CA 0.000 54.736 54.840 -0.173 0.000 0.813 378 L CB 0.000 41.979 42.059 -0.133 0.000 0.961 378 L HN 0.000 nan 8.230 nan 0.000 0.502