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 3gza_1_B DATA FIRST_RESID 23 DATA SEQUENCE ELPVPKPHQL KWHEAEXGAV FHYDLHVFDG IRYGQGNNRI NPIEDYNIFN DATA SEQUENCE PTELNTDQWV QAAKAAGCKF AVLTATHETG FGLWQSDVNP YCLKAVKWRD DATA SEQUENCE GKGDIVRDFV NSCRKYGLQP GIYIGIRWNS LLGIHNFKAE GEGAFARNRQ DATA SEQUENCE AWYKRLCEKX VTELCTRYGD LYXIWFDGGA DDPRADGPDV EPIVNKYQPN DATA SEQUENCE CLFYHNIDRA DFRWGGSETG TVEYPCWSTF PVPCSHHXXX XXXXDQLELL DATA SEQUENCE KHGDKNGRYW VPAXADTPLR GANGRHEWFW EPDDENNIYP LNTLXDKYEK DATA SEQUENCE SVGRNATLIL GLTPDPTGLI PAGDAQRLKE XGDEINRRFS SPIARISGQK DATA SEQUENCE KSLTLKLGKE QSVNYCIIQE NIKNGERIRQ YQIEAKVNGK WQTVCKGESV DATA SEQUENCE GHKRIEKFEP VEATALRLTV SESIALPDII NFSAYSVK 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.593 176.600 -0.011 0.000 1.382 23 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 23 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 24 L N 2.895 124.118 121.223 -0.001 0.000 2.490 24 L HA 0.394 4.734 4.340 0.000 0.000 0.274 24 L C -1.838 175.051 176.870 0.031 0.000 1.201 24 L CA -0.812 54.040 54.840 0.021 0.000 0.869 24 L CB 0.184 42.261 42.059 0.031 0.000 1.123 24 L HN 0.563 nan 8.230 nan 0.000 0.484 25 P HA 0.289 nan 4.420 nan 0.000 0.269 25 P C -1.111 176.244 177.300 0.091 0.000 1.209 25 P CA -0.235 62.952 63.100 0.144 0.000 0.776 25 P CB 0.832 32.701 31.700 0.282 0.000 0.876 26 V N -0.748 119.080 119.914 -0.142 0.000 3.159 26 V HA 0.717 4.837 4.120 0.000 0.000 0.308 26 V C -2.873 172.656 176.094 -0.941 0.000 1.190 26 V CA -2.958 58.955 62.300 -0.645 0.000 1.037 26 V CB 1.615 33.219 31.823 -0.365 0.000 1.060 26 V HN 0.253 nan 8.190 nan 0.000 0.437 27 P HA 0.309 nan 4.420 nan 0.000 0.272 27 P C -0.709 176.370 177.300 -0.369 0.000 1.223 27 P CA -0.204 62.289 63.100 -1.012 0.000 0.784 27 P CB 0.378 31.679 31.700 -0.666 0.000 0.923 28 K N 2.731 123.024 120.400 -0.178 0.000 2.219 28 K HA 0.107 4.427 4.320 0.000 0.000 0.258 28 K C -1.540 175.029 176.600 -0.051 0.000 1.008 28 K CA -1.278 54.975 56.287 -0.057 0.000 0.928 28 K CB -0.352 32.174 32.500 0.043 0.000 0.983 28 K HN 0.279 nan 8.250 nan 0.000 0.484 29 P HA -0.227 nan 4.420 nan 0.000 0.216 29 P C 0.846 178.193 177.300 0.078 0.000 1.153 29 P CA 1.446 64.573 63.100 0.045 0.000 0.858 29 P CB -0.048 31.694 31.700 0.070 0.000 0.789 30 H N -0.908 118.181 119.070 0.031 0.000 2.555 30 H HA 0.091 4.647 4.556 0.000 0.000 0.269 30 H C 1.257 176.613 175.328 0.047 0.000 0.988 30 H CA 0.760 56.828 56.048 0.034 0.000 1.178 30 H CB -0.542 29.233 29.762 0.022 0.000 1.373 30 H HN 0.244 nan 8.280 nan 0.000 0.588 31 Q N 0.469 120.067 119.800 -0.337 0.000 2.424 31 Q HA 0.148 4.488 4.340 0.000 0.000 0.204 31 Q C 2.337 178.416 176.000 0.131 0.000 0.933 31 Q CA -0.004 55.713 55.803 -0.144 0.000 0.929 31 Q CB 0.463 29.165 28.738 -0.061 0.000 1.037 31 Q HN 0.440 nan 8.270 nan 0.000 0.511 32 L N 1.229 122.515 121.223 0.105 0.000 2.083 32 L HA -0.219 4.121 4.340 0.000 0.000 0.209 32 L C 2.364 179.333 176.870 0.165 0.000 1.083 32 L CA 1.410 56.351 54.840 0.168 0.000 0.752 32 L CB -0.490 41.623 42.059 0.090 0.000 0.899 32 L HN 0.259 nan 8.230 nan 0.000 0.433 33 K N -0.474 120.006 120.400 0.133 0.000 2.362 33 K HA -0.220 4.100 4.320 0.000 0.000 0.200 33 K C 2.035 178.747 176.600 0.186 0.000 1.046 33 K CA 0.979 57.366 56.287 0.167 0.000 0.952 33 K CB -0.481 32.142 32.500 0.206 0.000 0.753 33 K HN 0.481 nan 8.250 nan 0.000 0.466 34 W N 2.713 123.959 121.300 -0.090 0.000 2.380 34 W HA -0.193 4.467 4.660 0.000 0.000 0.317 34 W C 1.703 178.111 176.519 -0.185 0.000 1.196 34 W CA 1.494 58.719 57.345 -0.199 0.000 1.307 34 W CB -0.404 28.846 29.460 -0.349 0.000 1.157 34 W HN 0.183 nan 8.180 nan 0.000 0.483 35 H N 0.512 119.492 119.070 -0.151 0.000 2.319 35 H HA -0.159 4.397 4.556 0.000 0.000 0.299 35 H C 2.043 176.932 175.328 -0.733 0.000 1.092 35 H CA 2.229 58.030 56.048 -0.413 0.000 1.302 35 H CB -0.675 28.983 29.762 -0.173 0.000 1.373 35 H HN 0.350 nan 8.280 nan 0.000 0.497 36 E N 0.500 120.524 120.200 -0.293 0.000 2.153 36 E HA -0.093 4.257 4.350 0.000 0.000 0.194 36 E C 2.451 178.993 176.600 -0.097 0.000 0.988 36 E CA 0.744 57.022 56.400 -0.203 0.000 0.811 36 E CB -0.001 29.712 29.700 0.022 0.000 0.746 36 E HN 0.401 nan 8.360 nan 0.000 0.466 37 A N 0.866 123.648 122.820 -0.064 0.000 1.908 37 A HA -0.203 4.117 4.320 0.000 0.000 0.218 37 A C 0.541 178.100 177.584 -0.041 0.000 1.181 37 A CA 1.353 53.406 52.037 0.025 0.000 0.627 37 A CB -0.271 18.852 19.000 0.205 0.000 0.818 37 A HN 0.305 nan 8.150 nan 0.000 0.445 41 A N -1.147 121.401 122.820 -0.454 0.000 2.435 41 A HA 0.880 5.200 4.320 0.000 0.000 0.304 41 A C -1.168 176.392 177.584 -0.039 0.000 1.064 41 A CA -0.631 51.267 52.037 -0.232 0.000 0.727 41 A CB 2.111 20.905 19.000 -0.343 0.000 1.284 41 A HN 2.010 nan 8.150 nan 0.000 0.415 42 V N 2.149 122.019 119.914 -0.073 0.000 2.540 42 V HA 0.762 4.882 4.120 0.000 0.000 0.302 42 V C -1.729 174.187 176.094 -0.297 0.000 1.035 42 V CA -0.686 61.614 62.300 0.000 0.000 0.873 42 V CB 1.207 33.107 31.823 0.129 0.000 0.992 42 V HN 0.679 nan 8.190 nan 0.000 0.428 43 F N 5.646 125.510 119.950 -0.142 0.000 2.375 43 F HA 0.544 5.071 4.527 -0.000 0.000 0.361 43 F C 0.144 175.695 175.800 -0.416 0.000 1.117 43 F CA -0.395 57.453 58.000 -0.254 0.000 1.037 43 F CB 0.979 39.821 39.000 -0.264 0.000 1.192 43 F HN 0.557 nan 8.300 nan 0.000 0.452 44 H N 2.671 121.532 119.070 -0.348 0.000 2.527 44 H HA 0.420 4.976 4.556 -0.000 0.000 0.321 44 H C -1.276 173.938 175.328 -0.191 0.000 1.087 44 H CA -0.287 55.415 56.048 -0.577 0.000 1.337 44 H CB 0.760 29.701 29.762 -1.368 0.000 1.440 44 H HN 0.494 nan 8.280 nan 0.000 0.490 45 Y N 1.913 122.207 120.300 -0.011 0.000 2.399 45 Y HA 0.333 4.883 4.550 0.000 0.000 0.327 45 Y C -1.381 174.676 175.900 0.261 0.000 1.111 45 Y CA -0.880 57.318 58.100 0.163 0.000 1.047 45 Y CB 1.706 40.247 38.460 0.135 0.000 1.259 45 Y HN 0.754 nan 8.280 nan 0.000 0.434 46 D N 2.164 122.610 120.400 0.075 0.000 2.665 46 D HA 0.312 4.952 4.640 0.000 0.000 0.287 46 D C 0.355 176.526 176.300 -0.215 0.000 1.266 46 D CA -0.498 53.489 54.000 -0.021 0.000 0.830 46 D CB 1.615 42.444 40.800 0.049 0.000 1.356 46 D HN 0.556 nan 8.370 nan 0.000 0.437 47 L N 0.612 121.758 121.223 -0.129 0.000 2.127 47 L HA -0.169 4.171 4.340 0.000 0.000 0.211 47 L C 1.940 178.814 176.870 0.006 0.000 1.089 47 L CA 1.529 56.326 54.840 -0.072 0.000 0.757 47 L CB -0.686 41.268 42.059 -0.175 0.000 0.899 47 L HN 0.546 nan 8.230 nan 0.000 0.434 48 H N -2.232 116.855 119.070 0.029 0.000 2.521 48 H HA -0.051 4.505 4.556 -0.000 0.000 0.286 48 H C 1.926 177.254 175.328 -0.000 0.000 1.034 48 H CA 0.765 56.823 56.048 0.017 0.000 1.278 48 H CB -0.903 28.857 29.762 -0.003 0.000 1.386 48 H HN 0.034 nan 8.280 nan 0.000 0.567 49 V N 0.185 119.862 119.914 -0.395 0.000 2.568 49 V HA -0.229 3.891 4.120 0.000 0.000 0.253 49 V C 1.244 177.153 176.094 -0.308 0.000 1.072 49 V CA 1.588 63.718 62.300 -0.284 0.000 1.084 49 V CB -0.743 30.776 31.823 -0.506 0.000 0.676 49 V HN 0.408 nan 8.190 nan 0.000 0.469 50 F N 0.782 120.648 119.950 -0.142 0.000 2.765 50 F HA 0.112 4.639 4.527 0.000 0.000 0.302 50 F C 1.694 177.469 175.800 -0.041 0.000 1.111 50 F CA 0.271 58.190 58.000 -0.135 0.000 1.359 50 F CB -0.189 38.677 39.000 -0.223 0.000 1.097 50 F HN 0.355 nan 8.300 nan 0.000 0.577 51 D N -0.945 119.542 120.400 0.144 0.000 2.340 51 D HA 0.107 4.747 4.640 0.000 0.000 0.220 51 D C 1.945 178.306 176.300 0.101 0.000 1.039 51 D CA 0.769 54.840 54.000 0.119 0.000 0.866 51 D CB -0.278 40.593 40.800 0.118 0.000 0.913 51 D HN 0.241 nan 8.370 nan 0.000 0.523 52 G N 0.625 109.499 108.800 0.122 0.000 2.184 52 G HA2 -0.273 3.687 3.960 0.000 0.000 0.264 52 G HA3 -0.273 3.687 3.960 0.000 0.000 0.264 52 G C 0.340 175.296 174.900 0.093 0.000 0.975 52 G CA 0.766 45.938 45.100 0.120 0.000 0.642 52 G HN 0.741 nan 8.290 nan 0.000 0.536 53 I N -4.099 116.522 120.570 0.085 0.000 3.239 53 I HA 0.800 4.970 4.170 0.000 0.000 0.314 53 I C 0.264 176.403 176.117 0.037 0.000 1.126 53 I CA -1.958 59.367 61.300 0.042 0.000 0.973 53 I CB 1.273 39.290 38.000 0.029 0.000 1.252 53 I HN -0.070 nan 8.210 nan 0.000 0.463 54 R N 1.154 121.654 120.500 0.000 0.000 2.694 54 R HA 0.148 4.488 4.340 0.000 0.000 0.268 54 R C -1.076 175.249 176.300 0.041 0.000 1.061 54 R CA -0.378 55.722 56.100 -0.001 0.000 1.133 54 R CB 0.353 30.630 30.300 -0.039 0.000 1.020 54 R HN 0.579 nan 8.270 nan 0.000 0.475 55 Y N 0.565 120.820 120.300 -0.075 0.000 2.465 55 Y HA 0.214 4.764 4.550 0.000 0.000 0.331 55 Y C 0.209 176.018 175.900 -0.152 0.000 1.102 55 Y CA -0.228 57.783 58.100 -0.150 0.000 1.358 55 Y CB 0.890 39.271 38.460 -0.132 0.000 1.213 55 Y HN 0.642 nan 8.280 nan 0.000 0.525 56 G N 6.423 114.861 108.800 -0.603 0.000 2.938 56 G HA2 0.176 4.136 3.960 0.000 0.000 0.308 56 G HA3 0.176 4.136 3.960 0.000 0.000 0.308 56 G C 0.164 174.568 174.900 -0.827 0.000 1.422 56 G CA -0.466 44.295 45.100 -0.564 0.000 1.071 56 G HN 0.854 nan 8.290 nan 0.000 0.530 57 Q N 2.225 121.378 119.800 -1.078 0.000 2.045 57 Q HA -0.112 4.228 4.340 0.000 0.000 0.206 57 Q C 2.494 178.199 176.000 -0.492 0.000 0.991 57 Q CA 2.511 57.798 55.803 -0.860 0.000 0.851 57 Q CB -0.281 28.149 28.738 -0.513 0.000 0.911 57 Q HN 0.592 nan 8.270 nan 0.000 0.418 58 G N 0.304 108.867 108.800 -0.395 0.000 2.469 58 G HA2 -0.380 3.580 3.960 0.000 0.000 0.219 58 G HA3 -0.380 3.580 3.960 0.000 0.000 0.219 58 G C 1.222 175.965 174.900 -0.263 0.000 1.150 58 G CA 1.169 46.079 45.100 -0.317 0.000 0.763 58 G HN 0.534 nan 8.290 nan 0.000 0.561 59 N N 0.209 118.766 118.700 -0.239 0.000 2.300 59 N HA -0.078 4.662 4.740 0.000 0.000 0.179 59 N C 1.974 177.405 175.510 -0.132 0.000 1.016 59 N CA 1.229 54.181 53.050 -0.162 0.000 0.876 59 N CB -0.213 38.187 38.487 -0.144 0.000 0.979 59 N HN 0.306 nan 8.380 nan 0.000 0.432 60 N N 0.130 118.715 118.700 -0.191 0.000 2.216 60 N HA -0.026 4.714 4.740 0.000 0.000 0.183 60 N C -0.199 175.296 175.510 -0.026 0.000 1.017 60 N CA 0.667 53.657 53.050 -0.100 0.000 0.861 60 N CB 0.118 38.503 38.487 -0.171 0.000 0.986 60 N HN 0.131 nan 8.380 nan 0.000 0.428 61 R N 0.167 120.588 120.500 -0.131 0.000 2.594 61 R HA 0.105 4.445 4.340 0.000 0.000 0.272 61 R C 0.747 177.022 176.300 -0.042 0.000 1.074 61 R CA 0.261 56.292 56.100 -0.115 0.000 1.105 61 R CB 0.556 30.553 30.300 -0.506 0.000 1.008 61 R HN 0.132 nan 8.270 nan 0.000 0.472 62 I N -1.869 118.761 120.570 0.101 0.000 4.665 62 I HA -0.367 3.804 4.170 0.000 0.000 0.045 62 I C -0.392 175.792 176.117 0.112 0.000 0.626 62 I CA 1.216 62.596 61.300 0.133 0.000 0.809 62 I CB -1.820 36.184 38.000 0.007 0.000 0.743 62 I HN 0.636 nan 8.210 nan 0.000 0.157 63 N N 4.591 123.325 118.700 0.056 0.000 2.434 63 N HA 0.531 5.271 4.740 0.000 0.000 0.272 63 N C -2.411 173.147 175.510 0.079 0.000 1.040 63 N CA -1.249 51.835 53.050 0.056 0.000 0.956 63 N CB 0.804 39.306 38.487 0.026 0.000 1.108 63 N HN 0.234 nan 8.380 nan 0.000 0.481 64 P HA 0.121 nan 4.420 nan 0.000 0.270 64 P C 0.219 177.589 177.300 0.117 0.000 1.223 64 P CA -0.274 62.887 63.100 0.102 0.000 0.785 64 P CB 0.729 32.465 31.700 0.061 0.000 0.923 65 I N 2.965 123.641 120.570 0.177 0.000 2.598 65 I HA -0.053 4.117 4.170 0.000 0.000 0.284 65 I C 1.711 177.914 176.117 0.143 0.000 1.140 65 I CA 0.572 61.976 61.300 0.173 0.000 1.420 65 I CB -0.017 38.122 38.000 0.231 0.000 1.387 65 I HN 0.479 nan 8.210 nan 0.000 0.553 66 E N 3.220 123.471 120.200 0.084 0.000 2.107 66 E HA -0.113 4.237 4.350 0.000 0.000 0.191 66 E C 0.190 176.794 176.600 0.006 0.000 0.982 66 E CA 1.188 57.614 56.400 0.045 0.000 0.809 66 E CB 0.190 29.904 29.700 0.024 0.000 0.756 66 E HN 0.552 nan 8.360 nan 0.000 0.459 67 D N -0.707 119.685 120.400 -0.012 0.000 2.479 67 D HA 0.029 4.669 4.640 0.000 0.000 0.246 67 D C 0.163 176.400 176.300 -0.105 0.000 1.336 67 D CA -0.573 53.350 54.000 -0.127 0.000 0.967 67 D CB 0.248 40.983 40.800 -0.108 0.000 1.275 67 D HN -0.070 nan 8.370 nan 0.000 0.577 68 Y N 1.862 122.157 120.300 -0.010 0.000 2.571 68 Y HA 0.195 4.745 4.550 -0.000 0.000 0.294 68 Y C 1.280 177.074 175.900 -0.176 0.000 1.141 68 Y CA 0.099 58.118 58.100 -0.136 0.000 1.308 68 Y CB -0.550 37.825 38.460 -0.142 0.000 1.002 68 Y HN 0.190 nan 8.280 nan 0.000 0.551 69 N N 1.836 120.459 118.700 -0.128 0.000 2.571 69 N HA -0.031 4.709 4.740 0.000 0.000 0.189 69 N C 1.662 177.120 175.510 -0.087 0.000 1.154 69 N CA 1.051 54.068 53.050 -0.056 0.000 0.907 69 N CB -0.220 38.234 38.487 -0.055 0.000 0.977 69 N HN 0.766 nan 8.380 nan 0.000 0.449 70 I N -2.679 117.824 120.570 -0.112 0.000 2.700 70 I HA -0.086 4.084 4.170 0.000 0.000 0.261 70 I C 0.551 176.436 176.117 -0.387 0.000 1.219 70 I CA 0.476 61.701 61.300 -0.124 0.000 1.463 70 I CB -0.589 37.393 38.000 -0.029 0.000 1.092 70 I HN -0.171 nan 8.210 nan 0.000 0.452 71 F N 4.315 123.835 119.950 -0.716 0.000 2.512 71 F HA 0.213 4.740 4.527 0.000 0.000 0.350 71 F C 0.343 175.646 175.800 -0.829 0.000 1.212 71 F CA -0.095 57.119 58.000 -1.310 0.000 1.099 71 F CB -0.347 38.022 39.000 -1.052 0.000 1.238 71 F HN 0.151 nan 8.300 nan 0.000 0.600 72 N N 6.678 124.745 118.700 -1.056 0.000 2.673 72 N HA 0.253 4.993 4.740 0.000 0.000 0.265 72 N C -3.038 172.297 175.510 -0.293 0.000 1.709 72 N CA -1.609 51.176 53.050 -0.443 0.000 0.792 72 N CB 0.762 39.198 38.487 -0.085 0.000 1.286 72 N HN 0.073 nan 8.380 nan 0.000 0.506 73 P HA 0.143 nan 4.420 nan 0.000 0.268 73 P C 0.915 178.343 177.300 0.212 0.000 1.541 73 P CA -0.106 62.951 63.100 -0.071 0.000 1.093 73 P CB 0.314 31.962 31.700 -0.086 0.000 1.551 74 T N -0.691 113.977 114.554 0.190 0.000 2.962 74 T HA -0.083 4.267 4.350 0.000 0.000 0.270 74 T C 0.896 175.708 174.700 0.185 0.000 1.088 74 T CA 1.028 63.265 62.100 0.227 0.000 1.127 74 T CB -0.345 68.601 68.868 0.131 0.000 0.883 74 T HN 0.163 nan 8.240 nan 0.000 0.493 75 E N 0.595 120.885 120.200 0.150 0.000 2.501 75 E HA 0.339 4.689 4.350 0.000 0.000 0.200 75 E C 0.307 176.990 176.600 0.139 0.000 1.016 75 E CA -0.368 56.101 56.400 0.115 0.000 0.921 75 E CB -0.045 29.698 29.700 0.072 0.000 1.034 75 E HN 0.526 nan 8.360 nan 0.000 0.468 76 L N 2.527 123.877 121.223 0.211 0.000 2.559 76 L HA -0.007 4.333 4.340 0.000 0.000 0.274 76 L C -0.176 176.737 176.870 0.072 0.000 1.205 76 L CA 0.506 55.469 54.840 0.205 0.000 0.907 76 L CB 0.224 42.491 42.059 0.347 0.000 1.153 76 L HN -0.095 nan 8.230 nan 0.000 0.490 77 N N 1.849 120.507 118.700 -0.070 0.000 2.664 77 N HA 0.096 4.836 4.740 0.000 0.000 0.268 77 N C 0.444 175.639 175.510 -0.524 0.000 1.222 77 N CA 0.094 53.035 53.050 -0.182 0.000 0.805 77 N CB 1.141 39.596 38.487 -0.053 0.000 1.399 77 N HN 0.632 nan 8.380 nan 0.000 0.547 78 T N -0.881 113.229 114.554 -0.741 0.000 3.007 78 T HA -0.075 4.275 4.350 0.000 0.000 0.270 78 T C 0.961 175.358 174.700 -0.505 0.000 1.107 78 T CA 1.029 62.487 62.100 -1.070 0.000 1.118 78 T CB -0.006 68.375 68.868 -0.812 0.000 0.889 78 T HN 0.222 nan 8.240 nan 0.000 0.506 79 D N 1.068 121.314 120.400 -0.257 0.000 2.144 79 D HA -0.114 4.526 4.640 0.000 0.000 0.199 79 D C 2.199 178.382 176.300 -0.196 0.000 0.984 79 D CA 0.910 54.855 54.000 -0.091 0.000 0.834 79 D CB -0.375 40.495 40.800 0.117 0.000 0.955 79 D HN 0.426 nan 8.370 nan 0.000 0.465 80 Q N -0.465 119.273 119.800 -0.104 0.000 2.124 80 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 80 Q C 1.837 177.902 176.000 0.109 0.000 0.977 80 Q CA 0.995 56.799 55.803 0.001 0.000 0.850 80 Q CB -0.131 28.659 28.738 0.085 0.000 0.901 80 Q HN 0.346 nan 8.270 nan 0.000 0.429 81 W N 0.126 121.327 121.300 -0.164 0.000 2.355 81 W HA -0.107 4.553 4.660 -0.000 0.000 0.309 81 W C 2.366 178.808 176.519 -0.129 0.000 1.206 81 W CA 0.491 57.741 57.345 -0.158 0.000 1.284 81 W CB -1.219 27.958 29.460 -0.470 0.000 1.145 81 W HN -0.041 nan 8.180 nan 0.000 0.502 82 V N 0.409 120.279 119.914 -0.073 0.000 2.358 82 V HA -0.310 3.810 4.120 0.000 0.000 0.246 82 V C 2.425 178.326 176.094 -0.321 0.000 1.047 82 V CA 2.287 64.466 62.300 -0.200 0.000 1.035 82 V CB -1.037 30.576 31.823 -0.349 0.000 0.658 82 V HN 0.251 nan 8.190 nan 0.000 0.452 83 Q N 0.136 119.593 119.800 -0.571 0.000 2.096 83 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 83 Q C 2.221 178.128 176.000 -0.155 0.000 0.982 83 Q CA 2.171 57.683 55.803 -0.485 0.000 0.850 83 Q CB -0.256 28.239 28.738 -0.406 0.000 0.901 83 Q HN 0.626 nan 8.270 nan 0.000 0.422 84 A N 0.693 123.482 122.820 -0.051 0.000 1.898 84 A HA -0.071 4.249 4.320 0.000 0.000 0.216 84 A C 2.273 179.869 177.584 0.019 0.000 1.181 84 A CA 1.641 53.687 52.037 0.014 0.000 0.620 84 A CB -0.891 18.154 19.000 0.074 0.000 0.819 84 A HN 0.565 nan 8.150 nan 0.000 0.442 85 A N -0.255 122.609 122.820 0.074 0.000 1.898 85 A HA -0.131 4.189 4.320 0.000 0.000 0.216 85 A C 2.120 179.692 177.584 -0.021 0.000 1.181 85 A CA 1.904 53.969 52.037 0.046 0.000 0.620 85 A CB -0.447 18.652 19.000 0.166 0.000 0.819 85 A HN 0.545 nan 8.150 nan 0.000 0.442 86 K N -0.122 120.258 120.400 -0.034 0.000 2.103 86 K HA -0.112 4.208 4.320 0.000 0.000 0.207 86 K C 2.006 178.589 176.600 -0.029 0.000 1.048 86 K CA 1.244 57.511 56.287 -0.034 0.000 0.930 86 K CB -0.329 32.154 32.500 -0.028 0.000 0.716 86 K HN 0.362 nan 8.250 nan 0.000 0.444 87 A N 0.594 123.394 122.820 -0.032 0.000 2.070 87 A HA -0.068 4.252 4.320 0.000 0.000 0.220 87 A C 2.118 179.674 177.584 -0.046 0.000 1.159 87 A CA 1.679 53.697 52.037 -0.031 0.000 0.656 87 A CB -0.518 18.466 19.000 -0.026 0.000 0.800 87 A HN 0.477 nan 8.150 nan 0.000 0.453 88 A N -2.150 120.638 122.820 -0.054 0.000 2.123 88 A HA 0.414 4.734 4.320 0.000 0.000 0.214 88 A C 1.764 179.300 177.584 -0.079 0.000 1.152 88 A CA 1.334 53.327 52.037 -0.072 0.000 0.728 88 A CB -0.487 18.469 19.000 -0.074 0.000 0.814 88 A HN 1.778 nan 8.150 nan 0.000 0.464 89 G N -2.280 106.482 108.800 -0.062 0.000 2.168 89 G HA2 -0.191 3.769 3.960 0.000 0.000 0.197 89 G HA3 -0.191 3.769 3.960 0.000 0.000 0.197 89 G C 0.108 174.971 174.900 -0.061 0.000 0.997 89 G CA -0.225 44.847 45.100 -0.048 0.000 0.658 89 G HN 0.551 nan 8.290 nan 0.000 0.513 90 C N 1.351 120.592 119.300 -0.098 0.000 2.653 90 C HA 0.516 4.976 4.460 0.000 0.000 0.421 90 C C 1.498 176.404 174.990 -0.140 0.000 1.334 90 C CA -0.012 58.898 59.018 -0.180 0.000 1.885 90 C CB 1.122 28.741 27.740 -0.203 0.000 2.645 90 C HN 0.375 nan 8.230 nan 0.000 0.601 91 K N 1.358 121.648 120.400 -0.183 0.000 2.373 91 K HA 0.213 4.533 4.320 0.000 0.000 0.200 91 K C -0.131 176.447 176.600 -0.037 0.000 1.054 91 K CA 0.418 56.670 56.287 -0.059 0.000 1.065 91 K CB 0.251 32.759 32.500 0.015 0.000 0.886 91 K HN 0.790 nan 8.250 nan 0.000 0.546 92 F N -1.076 118.740 119.950 -0.223 0.000 2.613 92 F HA 0.804 5.331 4.527 -0.000 0.000 0.314 92 F C -1.277 174.498 175.800 -0.041 0.000 1.075 92 F CA -1.752 56.063 58.000 -0.309 0.000 0.945 92 F CB 1.361 39.800 39.000 -0.936 0.000 1.310 92 F HN -0.195 nan 8.300 nan 0.000 0.467 93 A N 1.536 124.527 122.820 0.285 0.000 2.455 93 A HA 0.786 5.106 4.320 0.000 0.000 0.300 93 A C -2.024 176.009 177.584 0.749 0.000 1.040 93 A CA -0.811 51.515 52.037 0.482 0.000 0.697 93 A CB 1.663 20.951 19.000 0.480 0.000 1.265 93 A HN 0.902 nan 8.150 nan 0.000 0.407 94 V N 2.366 122.732 119.914 0.754 0.000 2.656 94 V HA 0.621 4.741 4.120 0.000 0.000 0.307 94 V C -0.855 175.372 176.094 0.222 0.000 1.051 94 V CA -0.568 62.060 62.300 0.548 0.000 0.893 94 V CB 1.566 33.722 31.823 0.555 0.000 0.999 94 V HN 0.891 nan 8.190 nan 0.000 0.426 95 L N 4.269 125.365 121.223 -0.212 0.000 2.329 95 L HA 0.705 5.045 4.340 0.000 0.000 0.279 95 L C 0.632 177.350 176.870 -0.254 0.000 1.014 95 L CA 0.076 54.621 54.840 -0.491 0.000 0.814 95 L CB 2.189 43.610 42.059 -1.063 0.000 1.257 95 L HN 0.849 nan 8.230 nan 0.000 0.424 96 T N 2.278 116.664 114.554 -0.281 0.000 2.775 96 T HA 0.405 4.755 4.350 0.000 0.000 0.287 96 T C 1.183 175.901 174.700 0.031 0.000 0.909 96 T CA -0.047 61.951 62.100 -0.170 0.000 1.081 96 T CB 0.602 69.263 68.868 -0.346 0.000 0.891 96 T HN 0.780 nan 8.240 nan 0.000 0.544 97 A N 4.110 126.959 122.820 0.048 0.000 1.930 97 A HA 0.211 4.531 4.320 0.000 0.000 0.217 97 A C 1.575 179.342 177.584 0.306 0.000 1.175 97 A CA 1.126 53.222 52.037 0.098 0.000 0.627 97 A CB -0.552 18.331 19.000 -0.195 0.000 0.815 97 A HN 1.029 nan 8.150 nan 0.000 0.443 98 T N -6.168 108.569 114.554 0.304 0.000 2.883 98 T HA 0.619 4.969 4.350 0.000 0.000 0.296 98 T C 0.018 174.970 174.700 0.420 0.000 1.117 98 T CA -0.110 62.202 62.100 0.352 0.000 1.006 98 T CB 1.859 70.937 68.868 0.350 0.000 1.191 98 T HN 0.320 nan 8.240 nan 0.000 0.508 99 H N -0.120 119.149 119.070 0.333 0.000 2.984 99 H HA 0.387 4.943 4.556 0.000 0.000 0.137 99 H C 0.546 176.104 175.328 0.383 0.000 1.110 99 H CA 0.302 56.583 56.048 0.388 0.000 1.070 99 H CB 0.904 30.911 29.762 0.408 0.000 1.019 99 H HN 0.751 nan 8.280 nan 0.000 0.291 100 E N -0.239 120.207 120.200 0.411 0.000 2.555 100 E HA 0.023 4.373 4.350 0.000 0.000 0.209 100 E C 1.574 178.387 176.600 0.355 0.000 0.847 100 E CA 0.714 57.318 56.400 0.339 0.000 1.438 100 E CB 1.107 30.992 29.700 0.308 0.000 1.420 100 E HN 0.453 nan 8.360 nan 0.000 0.755 101 T N -2.003 112.781 114.554 0.383 0.000 2.995 101 T HA 0.092 4.442 4.350 0.000 0.000 0.269 101 T C 1.709 176.684 174.700 0.458 0.000 1.091 101 T CA 1.081 63.412 62.100 0.384 0.000 1.128 101 T CB 0.280 69.372 68.868 0.373 0.000 0.891 101 T HN 0.283 nan 8.240 nan 0.000 0.492 102 G N 0.526 109.582 108.800 0.425 0.000 2.194 102 G HA2 -0.204 3.756 3.960 0.000 0.000 0.236 102 G HA3 -0.204 3.756 3.960 0.000 0.000 0.236 102 G C -0.124 175.023 174.900 0.412 0.000 0.987 102 G CA -0.116 45.249 45.100 0.442 0.000 0.635 102 G HN 0.624 nan 8.290 nan 0.000 0.520 103 F N 2.571 122.549 119.950 0.048 0.000 2.495 103 F HA 0.532 5.059 4.527 -0.000 0.000 0.365 103 F C 0.924 176.618 175.800 -0.175 0.000 1.090 103 F CA 0.471 58.225 58.000 -0.411 0.000 1.235 103 F CB 0.988 39.583 39.000 -0.674 0.000 1.119 103 F HN 0.256 nan 8.300 nan 0.000 0.562 104 G N 6.731 115.015 108.800 -0.861 0.000 2.368 104 G HA2 0.444 4.404 3.960 0.000 0.000 0.320 104 G HA3 0.444 4.404 3.960 0.000 0.000 0.320 104 G C -0.421 174.087 174.900 -0.653 0.000 1.158 104 G CA -0.724 44.015 45.100 -0.600 0.000 0.912 104 G HN 0.772 nan 8.290 nan 0.000 0.456 105 L N 1.882 123.111 121.223 0.009 0.000 2.862 105 L HA 0.289 4.629 4.340 0.000 0.000 0.240 105 L C 0.024 177.039 176.870 0.242 0.000 1.283 105 L CA -0.401 54.478 54.840 0.064 0.000 1.117 105 L CB -0.987 41.197 42.059 0.207 0.000 1.444 105 L HN 0.728 nan 8.230 nan 0.000 0.456 106 W N -1.766 119.447 121.300 -0.145 0.000 3.018 106 W HA 0.404 5.064 4.660 0.000 0.000 0.352 106 W C -0.831 175.671 176.519 -0.028 0.000 1.230 106 W CA -0.918 56.403 57.345 -0.040 0.000 1.162 106 W CB 0.697 30.132 29.460 -0.042 0.000 1.483 106 W HN -0.353 nan 8.180 nan 0.000 0.584 107 Q N 2.573 122.441 119.800 0.113 0.000 2.534 107 Q HA 0.172 4.512 4.340 0.000 0.000 0.223 107 Q C -0.211 175.737 176.000 -0.087 0.000 1.239 107 Q CA 0.109 55.895 55.803 -0.028 0.000 0.936 107 Q CB 1.064 29.864 28.738 0.104 0.000 1.457 107 Q HN 0.445 nan 8.270 nan 0.000 0.547 108 S N 1.373 116.777 115.700 -0.492 0.000 2.586 108 S HA 0.182 4.652 4.470 0.000 0.000 0.274 108 S C 0.337 174.858 174.600 -0.131 0.000 1.281 108 S CA -0.512 57.483 58.200 -0.343 0.000 1.035 108 S CB 0.659 63.426 63.200 -0.720 0.000 0.962 108 S HN 0.367 nan 8.310 nan 0.000 0.512 109 D N 2.397 122.791 120.400 -0.009 0.000 2.395 109 D HA 0.111 4.751 4.640 0.000 0.000 0.213 109 D C 1.289 177.594 176.300 0.009 0.000 1.110 109 D CA 0.476 54.477 54.000 0.002 0.000 0.835 109 D CB 0.643 41.458 40.800 0.026 0.000 0.965 109 D HN 0.406 nan 8.370 nan 0.000 0.505 110 V N -2.464 117.451 119.914 0.001 0.000 3.251 110 V HA 0.267 4.387 4.120 0.000 0.000 0.239 110 V C 0.401 176.499 176.094 0.007 0.000 1.332 110 V CA -0.206 62.100 62.300 0.009 0.000 1.224 110 V CB 0.140 31.961 31.823 -0.002 0.000 1.004 110 V HN -0.116 nan 8.190 nan 0.000 0.464 111 N N 3.004 121.669 118.700 -0.058 0.000 2.485 111 N HA 0.441 5.181 4.740 0.000 0.000 0.243 111 N C -1.434 173.999 175.510 -0.128 0.000 0.987 111 N CA -2.196 50.812 53.050 -0.070 0.000 0.940 111 N CB 1.812 40.203 38.487 -0.159 0.000 1.122 111 N HN 0.221 nan 8.380 nan 0.000 0.509 112 P HA -0.065 nan 4.420 nan 0.000 0.231 112 P C -0.144 177.131 177.300 -0.042 0.000 1.168 112 P CA 0.478 63.559 63.100 -0.032 0.000 0.779 112 P CB 0.037 31.757 31.700 0.033 0.000 0.844 113 Y N 2.978 123.156 120.300 -0.203 0.000 2.636 113 Y HA 0.311 4.861 4.550 0.000 0.000 0.334 113 Y C 0.653 176.222 175.900 -0.551 0.000 1.286 113 Y CA -1.417 56.535 58.100 -0.248 0.000 1.688 113 Y CB -0.896 37.507 38.460 -0.095 0.000 1.662 113 Y HN 0.156 nan 8.280 nan 0.000 0.465 114 C N 0.512 119.392 119.300 -0.699 0.000 3.275 114 C HA 0.410 4.870 4.460 0.000 0.000 0.373 114 C C 1.238 175.754 174.990 -0.789 0.000 1.934 114 C CA -1.073 57.264 59.018 -1.135 0.000 1.228 114 C CB 0.658 27.850 27.740 -0.913 0.000 2.317 114 C HN 0.499 nan 8.230 nan 0.000 0.437 115 L N 0.850 121.726 121.223 -0.578 0.000 2.456 115 L HA -0.017 4.323 4.340 0.000 0.000 0.224 115 L C 2.437 179.299 176.870 -0.013 0.000 1.148 115 L CA 1.038 55.796 54.840 -0.136 0.000 0.825 115 L CB -0.521 41.545 42.059 0.012 0.000 0.937 115 L HN 0.748 nan 8.230 nan 0.000 0.450 116 K N 0.159 120.498 120.400 -0.101 0.000 2.283 116 K HA -0.067 4.253 4.320 0.000 0.000 0.202 116 K C 2.055 178.672 176.600 0.029 0.000 1.048 116 K CA 1.068 57.338 56.287 -0.028 0.000 0.948 116 K CB -0.046 32.416 32.500 -0.063 0.000 0.742 116 K HN 0.292 nan 8.250 nan 0.000 0.458 117 A N 1.214 124.052 122.820 0.030 0.000 2.132 117 A HA 0.034 4.354 4.320 0.000 0.000 0.213 117 A C 1.054 178.791 177.584 0.254 0.000 1.154 117 A CA 0.126 52.228 52.037 0.108 0.000 0.753 117 A CB -0.101 18.886 19.000 -0.022 0.000 0.826 117 A HN 0.121 nan 8.150 nan 0.000 0.469 118 V N -4.062 116.004 119.914 0.254 0.000 2.837 118 V HA 0.446 4.566 4.120 0.000 0.000 0.310 118 V C 0.835 177.082 176.094 0.255 0.000 1.059 118 V CA -0.895 61.590 62.300 0.309 0.000 1.004 118 V CB 1.254 33.284 31.823 0.345 0.000 1.045 118 V HN 0.101 nan 8.190 nan 0.000 0.465 119 K N 1.018 121.559 120.400 0.235 0.000 2.155 119 K HA -0.020 4.300 4.320 0.000 0.000 0.203 119 K C 0.540 177.270 176.600 0.217 0.000 1.052 119 K CA 0.576 56.971 56.287 0.179 0.000 0.948 119 K CB -0.215 32.366 32.500 0.135 0.000 0.728 119 K HN 0.864 nan 8.250 nan 0.000 0.448 120 W N 3.025 124.387 121.300 0.105 0.000 2.343 120 W HA -0.122 4.538 4.660 -0.000 0.000 0.337 120 W C 0.301 176.887 176.519 0.112 0.000 1.320 120 W CA 0.849 58.263 57.345 0.114 0.000 1.290 120 W CB 0.242 29.815 29.460 0.189 0.000 1.206 120 W HN 0.229 nan 8.180 nan 0.000 0.565 121 R N 4.038 124.228 120.500 -0.516 0.000 3.741 121 R HA -0.328 4.012 4.340 0.000 0.000 0.292 121 R C 0.371 176.561 176.300 -0.183 0.000 1.176 121 R CA 1.248 57.039 56.100 -0.514 0.000 0.794 121 R CB -1.864 27.920 30.300 -0.861 0.000 1.213 121 R HN 0.752 nan 8.270 nan 0.000 0.494 122 D N -1.007 119.351 120.400 -0.070 0.000 2.837 122 D HA -0.196 4.444 4.640 0.000 0.000 0.230 122 D C 0.924 177.236 176.300 0.019 0.000 1.152 122 D CA 2.570 56.564 54.000 -0.010 0.000 0.736 122 D CB -1.173 39.607 40.800 -0.033 0.000 1.084 122 D HN 0.830 nan 8.370 nan 0.000 0.429 123 G N -0.580 108.257 108.800 0.060 0.000 2.162 123 G HA2 -0.394 3.566 3.960 0.000 0.000 0.260 123 G HA3 -0.394 3.566 3.960 0.000 0.000 0.260 123 G C 0.925 175.851 174.900 0.043 0.000 0.976 123 G CA 0.800 45.945 45.100 0.075 0.000 0.655 123 G HN 0.553 nan 8.290 nan 0.000 0.533 124 K N 0.131 120.539 120.400 0.013 0.000 2.374 124 K HA 0.340 4.660 4.320 0.000 0.000 0.202 124 K C 1.515 178.122 176.600 0.011 0.000 1.040 124 K CA 0.184 56.472 56.287 0.002 0.000 1.085 124 K CB 0.899 33.384 32.500 -0.024 0.000 0.873 124 K HN 0.372 nan 8.250 nan 0.000 0.539 125 G N 1.077 109.895 108.800 0.029 0.000 2.483 125 G HA2 0.040 4.000 3.960 0.000 0.000 0.248 125 G HA3 0.040 4.000 3.960 0.000 0.000 0.248 125 G C -0.824 174.203 174.900 0.212 0.000 1.248 125 G CA 0.030 45.187 45.100 0.096 0.000 0.838 125 G HN 0.054 nan 8.290 nan 0.000 0.566 126 D N 1.750 122.291 120.400 0.235 0.000 2.336 126 D HA 0.167 4.807 4.640 0.000 0.000 0.248 126 D C 1.221 177.679 176.300 0.263 0.000 1.326 126 D CA -0.548 53.609 54.000 0.261 0.000 0.973 126 D CB 1.086 42.048 40.800 0.270 0.000 1.255 126 D HN 0.200 nan 8.370 nan 0.000 0.558 127 I N 1.854 122.596 120.570 0.287 0.000 2.353 127 I HA -0.168 4.002 4.170 0.000 0.000 0.248 127 I C 2.325 178.531 176.117 0.148 0.000 1.119 127 I CA 0.437 61.880 61.300 0.238 0.000 1.417 127 I CB 0.257 38.438 38.000 0.302 0.000 1.078 127 I HN 0.268 nan 8.210 nan 0.000 0.421 128 V N 0.996 120.963 119.914 0.089 0.000 2.332 128 V HA -0.328 3.792 4.120 0.000 0.000 0.248 128 V C 2.646 178.739 176.094 -0.001 0.000 1.055 128 V CA 2.114 64.359 62.300 -0.092 0.000 1.038 128 V CB -0.791 30.738 31.823 -0.489 0.000 0.651 128 V HN 0.417 nan 8.190 nan 0.000 0.450 129 R N 0.014 120.602 120.500 0.147 0.000 2.073 129 R HA -0.185 4.155 4.340 0.000 0.000 0.234 129 R C 2.099 178.506 176.300 0.178 0.000 1.134 129 R CA 2.117 58.398 56.100 0.301 0.000 0.952 129 R CB -0.412 30.102 30.300 0.356 0.000 0.850 129 R HN 0.512 nan 8.270 nan 0.000 0.433 130 D N -0.169 120.310 120.400 0.132 0.000 2.116 130 D HA -0.219 4.421 4.640 0.000 0.000 0.193 130 D C 1.528 177.841 176.300 0.022 0.000 0.998 130 D CA 1.350 55.382 54.000 0.053 0.000 0.836 130 D CB -0.368 40.438 40.800 0.009 0.000 0.951 130 D HN 0.203 nan 8.370 nan 0.000 0.449 131 F N 1.299 121.185 119.950 -0.106 0.000 2.075 131 F HA -0.232 4.295 4.527 0.000 0.000 0.297 131 F C 2.308 178.087 175.800 -0.034 0.000 1.113 131 F CA 1.715 59.637 58.000 -0.129 0.000 1.218 131 F CB -0.420 38.516 39.000 -0.107 0.000 0.984 131 F HN -0.049 nan 8.300 nan 0.000 0.472 132 V N -0.659 119.322 119.914 0.110 0.000 2.407 132 V HA -0.251 3.869 4.120 0.000 0.000 0.248 132 V C 2.090 178.176 176.094 -0.013 0.000 1.055 132 V CA 2.173 64.501 62.300 0.045 0.000 1.049 132 V CB -1.210 30.721 31.823 0.181 0.000 0.662 132 V HN 0.337 nan 8.190 nan 0.000 0.455 133 N N 1.367 120.078 118.700 0.018 0.000 2.104 133 N HA -0.124 4.616 4.740 0.000 0.000 0.190 133 N C 2.096 177.585 175.510 -0.034 0.000 1.024 133 N CA 2.055 55.107 53.050 0.003 0.000 0.853 133 N CB -0.721 37.777 38.487 0.019 0.000 1.008 133 N HN 0.593 nan 8.380 nan 0.000 0.424 134 S N 0.211 115.863 115.700 -0.081 0.000 2.356 134 S HA -0.107 4.363 4.470 0.000 0.000 0.223 134 S C 2.324 176.912 174.600 -0.021 0.000 1.032 134 S CA 0.852 59.024 58.200 -0.047 0.000 1.005 134 S CB -0.479 62.621 63.200 -0.167 0.000 0.867 134 S HN 0.442 nan 8.310 nan 0.000 0.449 135 C N 1.700 120.871 119.300 -0.214 0.000 2.413 135 C HA -0.067 4.393 4.460 0.000 0.000 0.276 135 C C 2.764 177.748 174.990 -0.010 0.000 1.236 135 C CA 0.730 59.652 59.018 -0.160 0.000 1.735 135 C CB -1.216 26.375 27.740 -0.248 0.000 2.031 135 C HN 0.565 nan 8.230 nan 0.000 0.474 136 R N 0.810 121.303 120.500 -0.012 0.000 2.115 136 R HA -0.142 4.198 4.340 0.000 0.000 0.230 136 R C 2.253 178.549 176.300 -0.006 0.000 1.111 136 R CA 1.291 57.398 56.100 0.011 0.000 0.976 136 R CB -0.363 29.948 30.300 0.018 0.000 0.870 136 R HN 0.602 nan 8.270 nan 0.000 0.445 137 K N 0.331 120.714 120.400 -0.028 0.000 2.097 137 K HA -0.172 4.148 4.320 0.000 0.000 0.206 137 K C 0.911 177.370 176.600 -0.235 0.000 1.049 137 K CA 1.486 57.688 56.287 -0.142 0.000 0.933 137 K CB 0.007 32.390 32.500 -0.195 0.000 0.717 137 K HN 0.191 nan 8.250 nan 0.000 0.442 138 Y N -0.421 119.850 120.300 -0.048 0.000 2.457 138 Y HA 0.231 4.781 4.550 -0.000 0.000 0.263 138 Y C 1.122 177.008 175.900 -0.023 0.000 1.164 138 Y CA 0.351 58.429 58.100 -0.035 0.000 1.274 138 Y CB 1.067 39.501 38.460 -0.044 0.000 1.097 138 Y HN 0.358 nan 8.280 nan 0.000 0.523 139 G N 0.519 109.370 108.800 0.085 0.000 2.147 139 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 139 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 139 G C -0.466 174.474 174.900 0.067 0.000 1.005 139 G CA -0.200 44.939 45.100 0.065 0.000 0.713 139 G HN 0.135 nan 8.290 nan 0.000 0.515 140 L N 0.124 121.385 121.223 0.063 0.000 2.322 140 L HA 0.527 4.867 4.340 0.000 0.000 0.279 140 L C 0.742 177.641 176.870 0.047 0.000 1.036 140 L CA -0.436 54.428 54.840 0.039 0.000 0.807 140 L CB 1.546 43.611 42.059 0.011 0.000 1.226 140 L HN 0.279 nan 8.230 nan 0.000 0.433 141 Q N 4.861 124.696 119.800 0.058 0.000 2.295 141 Q HA 0.294 4.634 4.340 0.000 0.000 0.259 141 Q C -2.187 173.906 176.000 0.155 0.000 0.976 141 Q CA -1.654 54.218 55.803 0.114 0.000 0.923 141 Q CB 0.898 29.732 28.738 0.159 0.000 1.185 141 Q HN 0.310 nan 8.270 nan 0.000 0.410 142 P HA 0.209 nan 4.420 nan 0.000 0.285 142 P C -0.628 176.900 177.300 0.381 0.000 1.259 142 P CA -0.144 63.114 63.100 0.263 0.000 0.794 142 P CB 1.493 33.304 31.700 0.185 0.000 0.940 143 G N 2.183 111.268 108.800 0.474 0.000 2.730 143 G HA2 0.762 4.722 3.960 0.000 0.000 0.289 143 G HA3 0.762 4.722 3.960 0.000 0.000 0.289 143 G C -1.395 173.709 174.900 0.338 0.000 1.341 143 G CA -0.891 44.464 45.100 0.425 0.000 0.932 143 G HN 0.420 nan 8.290 nan 0.000 0.481 144 I N 0.025 120.726 120.570 0.218 0.000 2.533 144 I HA 0.276 4.446 4.170 0.000 0.000 0.290 144 I C -1.567 174.600 176.117 0.083 0.000 1.056 144 I CA -0.879 60.469 61.300 0.081 0.000 1.057 144 I CB 2.563 40.527 38.000 -0.060 0.000 1.240 144 I HN 0.518 nan 8.210 nan 0.000 0.423 145 Y N 7.173 127.404 120.300 -0.116 0.000 2.330 145 Y HA 0.657 5.207 4.550 -0.000 0.000 0.336 145 Y C -0.886 174.881 175.900 -0.222 0.000 1.036 145 Y CA -0.833 57.141 58.100 -0.209 0.000 1.125 145 Y CB 1.055 39.269 38.460 -0.411 0.000 1.194 145 Y HN 0.352 nan 8.280 nan 0.000 0.469 146 I N 6.361 126.711 120.570 -0.366 0.000 2.420 146 I HA 0.368 4.538 4.170 0.000 0.000 0.282 146 I C 0.249 176.248 176.117 -0.196 0.000 1.019 146 I CA -0.822 60.368 61.300 -0.182 0.000 1.130 146 I CB 1.535 39.397 38.000 -0.231 0.000 1.262 146 I HN 0.904 nan 8.210 nan 0.000 0.454 147 G N 6.659 115.504 108.800 0.075 0.000 2.356 147 G HA2 0.544 4.504 3.960 0.000 0.000 0.312 147 G HA3 0.544 4.504 3.960 0.000 0.000 0.312 147 G C 0.507 175.507 174.900 0.166 0.000 1.096 147 G CA -0.274 44.890 45.100 0.105 0.000 0.950 147 G HN 0.839 nan 8.290 nan 0.000 0.428 148 I N -0.724 119.928 120.570 0.137 0.000 4.557 148 I HA 0.285 4.455 4.170 0.000 0.000 0.333 148 I C 1.840 177.950 176.117 -0.011 0.000 1.332 148 I CA -0.517 60.916 61.300 0.221 0.000 1.240 148 I CB 0.457 38.646 38.000 0.316 0.000 1.312 148 I HN 0.301 nan 8.210 nan 0.000 0.457 149 R N 1.079 121.345 120.500 -0.390 0.000 2.120 149 R HA -0.012 4.328 4.340 0.000 0.000 0.234 149 R C -0.468 175.303 176.300 -0.881 0.000 1.123 149 R CA 1.711 57.192 56.100 -1.032 0.000 0.975 149 R CB -0.047 29.751 30.300 -0.838 0.000 0.866 149 R HN 0.368 nan 8.270 nan 0.000 0.446 150 W N -0.152 121.053 121.300 -0.159 0.000 2.702 150 W HA 0.389 5.049 4.660 -0.000 0.000 0.331 150 W C -0.402 176.119 176.519 0.005 0.000 1.049 150 W CA -0.825 56.478 57.345 -0.070 0.000 1.230 150 W CB 1.070 30.522 29.460 -0.013 0.000 1.408 150 W HN -0.181 nan 8.180 nan 0.000 0.492 151 N N 1.149 119.937 118.700 0.147 0.000 2.581 151 N HA 0.057 4.797 4.740 0.000 0.000 0.279 151 N C 0.555 176.132 175.510 0.112 0.000 1.124 151 N CA 0.005 53.144 53.050 0.149 0.000 0.833 151 N CB 1.676 40.213 38.487 0.083 0.000 1.338 151 N HN 0.420 nan 8.380 nan 0.000 0.533 152 S N 2.995 118.811 115.700 0.194 0.000 2.387 152 S HA -0.131 4.339 4.470 0.000 0.000 0.226 152 S C 1.890 176.534 174.600 0.074 0.000 1.026 152 S CA 0.480 58.775 58.200 0.157 0.000 0.972 152 S CB -0.174 63.136 63.200 0.183 0.000 0.814 152 S HN 0.456 nan 8.310 nan 0.000 0.477 153 L N 1.356 122.611 121.223 0.053 0.000 2.042 153 L HA 0.112 4.452 4.340 0.000 0.000 0.210 153 L C 1.986 178.803 176.870 -0.088 0.000 1.076 153 L CA 1.779 56.559 54.840 -0.101 0.000 0.749 153 L CB -0.546 41.292 42.059 -0.369 0.000 0.893 153 L HN 0.400 nan 8.230 nan 0.000 0.432 154 L N -0.686 120.501 121.223 -0.060 0.000 2.592 154 L HA 0.292 4.632 4.340 0.000 0.000 0.227 154 L C 1.348 178.110 176.870 -0.180 0.000 1.127 154 L CA 0.400 55.182 54.840 -0.096 0.000 0.884 154 L CB -0.633 41.409 42.059 -0.028 0.000 1.065 154 L HN 0.523 nan 8.230 nan 0.000 0.457 155 G N 1.270 109.968 108.800 -0.168 0.000 2.221 155 G HA2 -0.245 3.715 3.960 0.000 0.000 0.265 155 G HA3 -0.245 3.715 3.960 0.000 0.000 0.265 155 G C 0.119 174.625 174.900 -0.656 0.000 1.041 155 G CA -0.224 44.714 45.100 -0.270 0.000 0.807 155 G HN 0.177 nan 8.290 nan 0.000 0.502 156 I N 0.842 121.068 120.570 -0.573 0.000 2.365 156 I HA 0.345 4.515 4.170 0.000 0.000 0.291 156 I C 0.336 176.061 176.117 -0.653 0.000 1.004 156 I CA -0.509 60.374 61.300 -0.695 0.000 1.311 156 I CB 0.872 38.370 38.000 -0.836 0.000 1.401 156 I HN 0.231 nan 8.210 nan 0.000 0.491 157 H N 4.992 123.799 119.070 -0.438 0.000 2.860 157 H HA 0.251 4.807 4.556 -0.000 0.000 0.312 157 H C 0.058 174.781 175.328 -1.008 0.000 0.995 157 H CA -0.697 54.856 56.048 -0.825 0.000 1.311 157 H CB 0.669 30.254 29.762 -0.295 0.000 1.478 157 H HN 0.522 nan 8.280 nan 0.000 0.508 158 N N 2.685 120.462 118.700 -1.538 0.000 2.705 158 N HA -0.266 4.474 4.740 0.000 0.000 0.255 158 N C -0.598 174.626 175.510 -0.478 0.000 1.008 158 N CA 0.885 53.339 53.050 -0.993 0.000 0.742 158 N CB -1.012 37.140 38.487 -0.558 0.000 0.906 158 N HN 0.763 nan 8.380 nan 0.000 0.541 159 F N -3.837 115.907 119.950 -0.342 0.000 2.705 159 F HA -0.347 4.180 4.527 -0.000 0.000 0.413 159 F C 0.950 176.656 175.800 -0.157 0.000 0.588 159 F CA 1.393 59.309 58.000 -0.140 0.000 1.187 159 F CB -1.391 37.580 39.000 -0.050 0.000 1.737 159 F HN 0.239 nan 8.300 nan 0.000 0.285 160 K N 1.065 121.411 120.400 -0.089 0.000 2.143 160 K HA 0.747 5.067 4.320 0.000 0.000 0.272 160 K C 0.306 176.793 176.600 -0.187 0.000 1.001 160 K CA 0.183 56.420 56.287 -0.083 0.000 0.915 160 K CB 1.583 34.051 32.500 -0.053 0.000 1.047 160 K HN 0.137 nan 8.250 nan 0.000 0.458 161 A N 2.835 125.573 122.820 -0.136 0.000 2.303 161 A HA 0.270 4.590 4.320 0.000 0.000 0.317 161 A C -0.333 177.174 177.584 -0.129 0.000 1.149 161 A CA -0.691 51.234 52.037 -0.187 0.000 0.822 161 A CB 0.544 19.450 19.000 -0.158 0.000 1.131 161 A HN 0.609 nan 8.150 nan 0.000 0.493 162 E N 0.147 120.263 120.200 -0.139 0.000 2.283 162 E HA 0.631 4.981 4.350 0.000 0.000 0.271 162 E C 0.306 176.854 176.600 -0.086 0.000 1.031 162 E CA 0.514 56.879 56.400 -0.059 0.000 0.868 162 E CB 1.534 31.240 29.700 0.011 0.000 1.094 162 E HN 1.467 nan 8.360 nan 0.000 0.401 163 G N -0.233 108.542 108.800 -0.041 0.000 2.375 163 G HA2 0.166 4.126 3.960 0.000 0.000 0.663 163 G HA3 0.166 4.126 3.960 0.000 0.000 0.663 163 G C 0.131 175.028 174.900 -0.006 0.000 1.391 163 G CA -0.060 45.021 45.100 -0.033 0.000 0.949 163 G HN 0.398 nan 8.290 nan 0.000 0.646 164 E N -0.972 119.236 120.200 0.014 0.000 2.474 164 E HA 0.578 4.928 4.350 0.000 0.000 0.194 164 E C 1.495 178.113 176.600 0.029 0.000 1.041 164 E CA 1.695 58.108 56.400 0.021 0.000 0.874 164 E CB 0.649 30.363 29.700 0.024 0.000 0.914 164 E HN 2.096 nan 8.360 nan 0.000 0.498 165 G N -2.084 106.742 108.800 0.043 0.000 3.058 165 G HA2 0.497 4.457 3.960 0.000 0.000 0.282 165 G HA3 0.497 4.457 3.960 0.000 0.000 0.282 165 G C 1.211 176.157 174.900 0.077 0.000 1.248 165 G CA 0.360 45.495 45.100 0.058 0.000 0.822 165 G HN 0.572 nan 8.290 nan 0.000 0.579 166 A N -0.843 122.029 122.820 0.088 0.000 1.940 166 A HA 0.056 4.376 4.320 0.000 0.000 0.219 166 A C 2.125 179.810 177.584 0.168 0.000 1.176 166 A CA 2.153 54.249 52.037 0.098 0.000 0.631 166 A CB -0.640 18.402 19.000 0.070 0.000 0.814 166 A HN 0.693 nan 8.150 nan 0.000 0.446 167 F N 1.169 121.115 119.950 -0.007 0.000 2.095 167 F HA -0.127 4.400 4.527 0.000 0.000 0.298 167 F C 2.554 178.346 175.800 -0.014 0.000 1.104 167 F CA 0.915 58.904 58.000 -0.018 0.000 1.232 167 F CB -1.012 37.973 39.000 -0.026 0.000 0.987 167 F HN 0.268 nan 8.300 nan 0.000 0.475 168 A N 0.721 123.543 122.820 0.002 0.000 1.902 168 A HA -0.189 4.131 4.320 0.000 0.000 0.217 168 A C 2.404 179.975 177.584 -0.021 0.000 1.181 168 A CA 1.652 53.620 52.037 -0.115 0.000 0.623 168 A CB -0.707 18.245 19.000 -0.080 0.000 0.818 168 A HN 0.449 nan 8.150 nan 0.000 0.443 169 R N -0.327 120.194 120.500 0.035 0.000 2.081 169 R HA -0.126 4.214 4.340 0.000 0.000 0.235 169 R C 1.862 178.211 176.300 0.081 0.000 1.131 169 R CA 1.439 57.569 56.100 0.050 0.000 0.960 169 R CB -0.442 29.888 30.300 0.050 0.000 0.856 169 R HN 0.509 nan 8.270 nan 0.000 0.436 170 N N 0.866 119.634 118.700 0.113 0.000 2.084 170 N HA -0.137 4.603 4.740 0.000 0.000 0.190 170 N C 1.742 177.359 175.510 0.177 0.000 1.030 170 N CA 1.295 54.434 53.050 0.149 0.000 0.849 170 N CB -0.268 38.326 38.487 0.178 0.000 1.012 170 N HN 0.223 nan 8.380 nan 0.000 0.423 171 R N 0.732 121.297 120.500 0.109 0.000 2.096 171 R HA -0.115 4.225 4.340 0.000 0.000 0.235 171 R C 2.204 178.634 176.300 0.217 0.000 1.127 171 R CA 1.086 57.241 56.100 0.092 0.000 0.968 171 R CB -0.243 29.970 30.300 -0.146 0.000 0.861 171 R HN 0.422 nan 8.270 nan 0.000 0.440 172 Q N 0.376 120.252 119.800 0.127 0.000 2.084 172 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 172 Q C 2.031 178.151 176.000 0.200 0.000 0.978 172 Q CA 1.717 57.609 55.803 0.148 0.000 0.844 172 Q CB -0.054 28.725 28.738 0.068 0.000 0.898 172 Q HN 0.376 nan 8.270 nan 0.000 0.426 173 A N -0.209 122.711 122.820 0.166 0.000 1.930 173 A HA -0.190 4.130 4.320 0.000 0.000 0.217 173 A C 1.711 179.396 177.584 0.169 0.000 1.175 173 A CA 1.176 53.291 52.037 0.129 0.000 0.627 173 A CB -1.179 17.883 19.000 0.102 0.000 0.815 173 A HN 0.778 nan 8.150 nan 0.000 0.443 174 W N -0.759 120.579 121.300 0.063 0.000 2.358 174 W HA -0.242 4.418 4.660 0.000 0.000 0.303 174 W C 1.962 178.530 176.519 0.082 0.000 1.208 174 W CA 1.944 59.328 57.345 0.066 0.000 1.274 174 W CB -0.373 29.135 29.460 0.080 0.000 1.138 174 W HN 0.457 nan 8.180 nan 0.000 0.515 175 Y N 1.763 122.231 120.300 0.280 0.000 2.181 175 Y HA -0.227 4.323 4.550 -0.000 0.000 0.288 175 Y C 2.640 178.500 175.900 -0.067 0.000 1.146 175 Y CA 2.671 60.833 58.100 0.103 0.000 1.164 175 Y CB -0.854 37.735 38.460 0.215 0.000 0.982 175 Y HN -0.012 nan 8.280 nan 0.000 0.515 176 K N 0.265 120.621 120.400 -0.073 0.000 2.032 176 K HA -0.244 4.076 4.320 0.000 0.000 0.209 176 K C 2.234 178.664 176.600 -0.283 0.000 1.048 176 K CA 1.896 58.063 56.287 -0.200 0.000 0.927 176 K CB -0.198 32.232 32.500 -0.118 0.000 0.712 176 K HN 0.311 nan 8.250 nan 0.000 0.441 177 R N 0.340 120.677 120.500 -0.272 0.000 2.096 177 R HA -0.145 4.195 4.340 0.000 0.000 0.235 177 R C 2.430 178.489 176.300 -0.403 0.000 1.127 177 R CA 1.253 57.172 56.100 -0.303 0.000 0.968 177 R CB -0.449 29.686 30.300 -0.275 0.000 0.861 177 R HN 0.223 nan 8.270 nan 0.000 0.440 178 L N 0.706 121.556 121.223 -0.622 0.000 2.042 178 L HA -0.204 4.136 4.340 0.000 0.000 0.210 178 L C 2.112 178.762 176.870 -0.366 0.000 1.076 178 L CA 1.704 56.187 54.840 -0.596 0.000 0.749 178 L CB -0.552 41.039 42.059 -0.780 0.000 0.893 178 L HN 0.172 nan 8.230 nan 0.000 0.432 179 C N -0.073 118.961 119.300 -0.442 0.000 2.432 179 C HA -0.151 4.309 4.460 0.000 0.000 0.277 179 C C 2.554 177.470 174.990 -0.123 0.000 1.249 179 C CA 1.067 59.926 59.018 -0.264 0.000 1.725 179 C CB -1.030 26.535 27.740 -0.292 0.000 2.028 179 C HN 0.609 nan 8.230 nan 0.000 0.477 180 E N 0.576 120.681 120.200 -0.157 0.000 2.085 180 E HA -0.135 4.215 4.350 0.000 0.000 0.194 180 E C 1.049 177.623 176.600 -0.043 0.000 0.994 180 E CA 0.853 57.201 56.400 -0.086 0.000 0.801 180 E CB -0.025 29.611 29.700 -0.107 0.000 0.743 180 E HN 0.646 nan 8.360 nan 0.000 0.453 184 T N 0.516 115.091 114.554 0.036 0.000 2.684 184 T HA -0.202 4.148 4.350 0.000 0.000 0.267 184 T C 1.558 176.208 174.700 -0.083 0.000 1.036 184 T CA 2.329 64.416 62.100 -0.023 0.000 1.148 184 T CB -0.116 68.742 68.868 -0.018 0.000 0.863 184 T HN 0.588 nan 8.240 nan 0.000 0.436 185 E N 0.682 120.877 120.200 -0.009 0.000 2.058 185 E HA -0.081 4.269 4.350 0.000 0.000 0.194 185 E C 2.225 178.829 176.600 0.008 0.000 0.997 185 E CA 0.975 57.395 56.400 0.033 0.000 0.801 185 E CB -0.305 29.533 29.700 0.231 0.000 0.746 185 E HN 0.419 nan 8.360 nan 0.000 0.450 186 L N 0.064 121.234 121.223 -0.088 0.000 2.201 186 L HA -0.161 4.179 4.340 0.000 0.000 0.212 186 L C 2.295 179.190 176.870 0.042 0.000 1.105 186 L CA 0.519 55.294 54.840 -0.108 0.000 0.775 186 L CB -0.096 41.730 42.059 -0.387 0.000 0.913 186 L HN 0.261 nan 8.230 nan 0.000 0.440 187 C N -1.058 118.247 119.300 0.008 0.000 2.618 187 C HA 0.024 4.484 4.460 0.000 0.000 0.264 187 C C 2.472 177.452 174.990 -0.017 0.000 1.334 187 C CA 1.019 60.064 59.018 0.044 0.000 1.731 187 C CB -0.921 26.881 27.740 0.104 0.000 1.852 187 C HN 0.660 nan 8.230 nan 0.000 0.566 188 T N -3.348 111.133 114.554 -0.122 0.000 2.975 188 T HA 0.167 4.517 4.350 0.000 0.000 0.257 188 T C 1.403 176.000 174.700 -0.172 0.000 1.003 188 T CA 0.005 61.980 62.100 -0.208 0.000 0.932 188 T CB -0.142 68.473 68.868 -0.422 0.000 1.087 188 T HN 0.448 nan 8.240 nan 0.000 0.512 189 R N -0.559 119.811 120.500 -0.217 0.000 2.437 189 R HA 0.320 4.660 4.340 0.000 0.000 0.257 189 R C -0.175 175.696 176.300 -0.716 0.000 0.927 189 R CA 0.061 55.871 56.100 -0.484 0.000 1.078 189 R CB 0.398 30.288 30.300 -0.684 0.000 1.161 189 R HN 0.382 nan 8.270 nan 0.000 0.529 190 Y N 0.020 120.312 120.300 -0.013 0.000 2.719 190 Y HA 0.352 4.902 4.550 -0.000 0.000 0.251 190 Y C 0.993 176.913 175.900 0.034 0.000 1.159 190 Y CA -0.038 58.071 58.100 0.014 0.000 1.166 190 Y CB 1.121 39.584 38.460 0.005 0.000 1.219 190 Y HN 0.187 nan 8.280 nan 0.000 0.551 191 G N 0.360 109.216 108.800 0.093 0.000 2.693 191 G HA2 -0.233 3.727 3.960 0.000 0.000 0.226 191 G HA3 -0.233 3.727 3.960 0.000 0.000 0.226 191 G C -1.028 173.942 174.900 0.115 0.000 1.354 191 G CA -0.703 44.452 45.100 0.092 0.000 0.873 191 G HN 0.114 nan 8.290 nan 0.000 0.562 192 D N 0.519 120.985 120.400 0.112 0.000 2.351 192 D HA 0.528 5.168 4.640 0.000 0.000 0.251 192 D C 0.704 177.097 176.300 0.155 0.000 1.137 192 D CA 0.259 54.332 54.000 0.122 0.000 0.879 192 D CB 1.044 41.909 40.800 0.109 0.000 1.181 192 D HN 0.506 nan 8.370 nan 0.000 0.448 193 L N 2.038 123.360 121.223 0.164 0.000 2.334 193 L HA 0.347 4.687 4.340 0.000 0.000 0.273 193 L C 0.192 177.203 176.870 0.234 0.000 1.013 193 L CA -1.179 53.785 54.840 0.205 0.000 0.816 193 L CB 1.004 43.172 42.059 0.182 0.000 1.278 193 L HN 0.345 nan 8.230 nan 0.000 0.431 197 W N 9.375 130.468 121.300 -0.346 0.000 2.318 197 W HA 0.540 5.200 4.660 -0.000 0.000 0.315 197 W C -1.962 174.139 176.519 -0.698 0.000 1.033 197 W CA -1.400 55.795 57.345 -0.249 0.000 1.275 197 W CB 1.098 30.622 29.460 0.106 0.000 1.250 197 W HN 0.273 nan 8.180 nan 0.000 0.421 198 F N 5.827 125.766 119.950 -0.019 0.000 2.408 198 F HA 0.123 4.650 4.527 0.000 0.000 0.344 198 F C 1.130 176.781 175.800 -0.248 0.000 1.112 198 F CA -0.513 57.329 58.000 -0.263 0.000 1.096 198 F CB 0.720 39.536 39.000 -0.306 0.000 1.129 198 F HN 0.242 nan 8.300 nan 0.000 0.486 199 D N 1.853 122.090 120.400 -0.272 0.000 2.451 199 D HA 0.098 4.738 4.640 0.000 0.000 0.254 199 D C 1.180 177.480 176.300 -0.000 0.000 1.204 199 D CA 0.594 54.494 54.000 -0.167 0.000 0.896 199 D CB 0.630 41.356 40.800 -0.123 0.000 1.136 199 D HN 0.909 nan 8.370 nan 0.000 0.499 200 G N 2.009 110.864 108.800 0.091 0.000 2.187 200 G HA2 0.025 3.985 3.960 0.000 0.000 0.261 200 G HA3 0.025 3.985 3.960 0.000 0.000 0.261 200 G C 0.809 175.638 174.900 -0.118 0.000 1.000 200 G CA 0.523 45.663 45.100 0.066 0.000 0.718 200 G HN 1.759 nan 8.290 nan 0.000 0.519 201 G N -1.901 106.630 108.800 -0.448 0.000 2.787 201 G HA2 0.345 4.306 3.960 0.000 0.000 0.685 201 G HA3 0.345 4.306 3.960 0.000 0.000 0.685 201 G C 0.614 175.298 174.900 -0.361 0.000 1.437 201 G CA 0.757 45.254 45.100 -1.005 0.000 0.872 201 G HN 1.985 nan 8.290 nan 0.000 0.566 202 A N 0.618 123.190 122.820 -0.413 0.000 2.462 202 A HA 0.559 4.879 4.320 0.000 0.000 0.261 202 A C 0.975 178.404 177.584 -0.257 0.000 1.323 202 A CA 1.618 53.470 52.037 -0.309 0.000 0.913 202 A CB -0.766 17.774 19.000 -0.766 0.000 1.028 202 A HN 2.332 nan 8.150 nan 0.000 0.511 203 D N -0.623 119.687 120.400 -0.149 0.000 3.497 203 D HA -0.213 4.427 4.640 0.000 0.000 0.178 203 D C -0.457 175.763 176.300 -0.133 0.000 1.185 203 D CA 1.926 55.871 54.000 -0.091 0.000 1.091 203 D CB -0.616 40.175 40.800 -0.016 0.000 0.574 203 D HN 0.322 nan 8.370 nan 0.000 0.650 204 D N -0.551 119.765 120.400 -0.140 0.000 2.425 204 D HA 0.365 5.005 4.640 0.000 0.000 0.240 204 D C -1.899 174.304 176.300 -0.162 0.000 1.080 204 D CA -1.722 52.207 54.000 -0.119 0.000 0.836 204 D CB 1.811 42.566 40.800 -0.074 0.000 1.125 204 D HN 0.087 nan 8.370 nan 0.000 0.525 205 P HA -0.030 nan 4.420 nan 0.000 0.234 205 P C 0.595 177.817 177.300 -0.129 0.000 1.167 205 P CA 0.438 63.435 63.100 -0.171 0.000 0.763 205 P CB 0.372 31.979 31.700 -0.155 0.000 0.835 206 R N -1.022 119.417 120.500 -0.101 0.000 2.310 206 R HA 0.347 4.687 4.340 0.000 0.000 0.202 206 R C 1.497 177.755 176.300 -0.071 0.000 0.933 206 R CA 0.478 56.532 56.100 -0.076 0.000 1.054 206 R CB 0.063 30.328 30.300 -0.058 0.000 0.985 206 R HN 0.190 nan 8.270 nan 0.000 0.489 207 A N 0.355 123.122 122.820 -0.088 0.000 2.677 207 A HA 0.190 4.510 4.320 0.000 0.000 0.197 207 A C 0.111 177.632 177.584 -0.104 0.000 1.471 207 A CA -0.362 51.631 52.037 -0.073 0.000 1.527 207 A CB 0.027 18.996 19.000 -0.053 0.000 1.695 207 A HN -0.013 nan 8.150 nan 0.000 0.557 208 D N 0.681 121.013 120.400 -0.113 0.000 2.347 208 D HA 0.187 4.827 4.640 0.000 0.000 0.213 208 D C 0.945 176.996 176.300 -0.415 0.000 0.985 208 D CA 0.951 54.860 54.000 -0.151 0.000 0.879 208 D CB -0.315 40.468 40.800 -0.028 0.000 0.919 208 D HN 0.458 nan 8.370 nan 0.000 0.526 209 G N 1.807 110.324 108.800 -0.471 0.000 2.476 209 G HA2 0.367 4.327 3.960 0.000 0.000 0.269 209 G HA3 0.367 4.327 3.960 0.000 0.000 0.269 209 G C -2.488 172.072 174.900 -0.567 0.000 1.195 209 G CA -0.928 43.715 45.100 -0.761 0.000 0.843 209 G HN -0.082 nan 8.290 nan 0.000 0.545 210 P HA 0.128 nan 4.420 nan 0.000 0.275 210 P C -0.744 176.370 177.300 -0.309 0.000 1.228 210 P CA -0.356 62.509 63.100 -0.391 0.000 0.786 210 P CB 1.464 32.944 31.700 -0.367 0.000 0.927 211 D N 2.103 122.374 120.400 -0.216 0.000 2.558 211 D HA 0.088 4.728 4.640 0.000 0.000 0.221 211 D C 1.159 177.379 176.300 -0.134 0.000 1.143 211 D CA -0.288 53.612 54.000 -0.167 0.000 1.010 211 D CB -0.471 40.250 40.800 -0.131 0.000 1.068 211 D HN 0.045 nan 8.370 nan 0.000 0.511 212 V N 0.290 120.115 119.914 -0.148 0.000 3.471 212 V HA 0.117 4.237 4.120 0.000 0.000 0.258 212 V C 1.880 177.992 176.094 0.032 0.000 1.192 212 V CA 0.167 62.437 62.300 -0.049 0.000 1.116 212 V CB 0.206 31.941 31.823 -0.147 0.000 0.792 212 V HN 0.249 nan 8.190 nan 0.000 0.459 213 E N 1.860 121.991 120.200 -0.115 0.000 2.077 213 E HA -0.126 4.224 4.350 0.000 0.000 0.193 213 E C -0.122 176.321 176.600 -0.262 0.000 0.989 213 E CA 1.979 58.122 56.400 -0.427 0.000 0.800 213 E CB -1.079 28.194 29.700 -0.711 0.000 0.746 213 E HN 0.523 nan 8.360 nan 0.000 0.452 214 P HA -0.078 nan 4.420 nan 0.000 0.220 214 P C 1.462 178.702 177.300 -0.100 0.000 1.148 214 P CA 1.039 64.054 63.100 -0.141 0.000 0.803 214 P CB -0.091 31.540 31.700 -0.116 0.000 0.782 215 I N -1.397 119.162 120.570 -0.018 0.000 2.202 215 I HA -0.183 3.987 4.170 0.000 0.000 0.242 215 I C 2.163 178.359 176.117 0.133 0.000 1.091 215 I CA 1.241 62.599 61.300 0.097 0.000 1.368 215 I CB -0.859 37.240 38.000 0.165 0.000 1.058 215 I HN -0.186 nan 8.210 nan 0.000 0.410 216 V N 1.156 121.146 119.914 0.127 0.000 2.295 216 V HA -0.260 3.860 4.120 0.000 0.000 0.246 216 V C 2.210 178.320 176.094 0.026 0.000 1.049 216 V CA 1.880 64.271 62.300 0.151 0.000 1.024 216 V CB -0.887 31.116 31.823 0.301 0.000 0.648 216 V HN 0.433 nan 8.190 nan 0.000 0.447 217 N N 0.230 118.880 118.700 -0.083 0.000 2.149 217 N HA -0.192 4.548 4.740 0.000 0.000 0.188 217 N C 1.861 177.284 175.510 -0.146 0.000 1.019 217 N CA 1.667 54.637 53.050 -0.133 0.000 0.857 217 N CB -0.286 38.098 38.487 -0.172 0.000 0.997 217 N HN 0.566 nan 8.380 nan 0.000 0.426 218 K N -0.483 119.789 120.400 -0.213 0.000 2.031 218 K HA -0.089 4.231 4.320 0.000 0.000 0.205 218 K C 1.153 177.534 176.600 -0.365 0.000 1.049 218 K CA 1.137 57.196 56.287 -0.380 0.000 0.939 218 K CB -0.045 32.057 32.500 -0.663 0.000 0.717 218 K HN 0.127 nan 8.250 nan 0.000 0.438 219 Y N -0.155 120.140 120.300 -0.008 0.000 2.497 219 Y HA 0.213 4.763 4.550 -0.000 0.000 0.265 219 Y C 0.502 176.409 175.900 0.012 0.000 1.111 219 Y CA -0.021 58.082 58.100 0.004 0.000 1.288 219 Y CB 0.879 39.347 38.460 0.015 0.000 1.082 219 Y HN -0.005 nan 8.280 nan 0.000 0.536 220 Q N 0.499 120.375 119.800 0.125 0.000 2.805 220 Q HA 0.220 4.560 4.340 0.000 0.000 0.360 220 Q C -2.182 173.821 176.000 0.004 0.000 0.832 220 Q CA -1.260 54.595 55.803 0.087 0.000 1.020 220 Q CB 1.000 29.812 28.738 0.123 0.000 1.444 220 Q HN 0.229 nan 8.270 nan 0.000 0.391 221 P HA -0.102 nan 4.420 nan 0.000 0.222 221 P C 0.454 177.626 177.300 -0.213 0.000 1.147 221 P CA 1.032 64.063 63.100 -0.115 0.000 0.790 221 P CB 0.513 32.161 31.700 -0.086 0.000 0.780 222 N N -1.129 117.496 118.700 -0.125 0.000 2.214 222 N HA 0.040 4.780 4.740 0.000 0.000 0.214 222 N C -0.030 175.469 175.510 -0.019 0.000 1.132 222 N CA -0.105 52.874 53.050 -0.119 0.000 0.856 222 N CB -0.082 38.419 38.487 0.024 0.000 1.020 222 N HN 0.144 nan 8.380 nan 0.000 0.509 223 C N 1.694 120.980 119.300 -0.023 0.000 2.369 223 C HA 0.415 4.875 4.460 0.000 0.000 0.358 223 C C 0.632 175.708 174.990 0.144 0.000 1.274 223 C CA -0.905 58.158 59.018 0.076 0.000 1.935 223 C CB -0.868 26.934 27.740 0.102 0.000 2.431 223 C HN 0.257 nan 8.230 nan 0.000 0.545 224 L N 6.044 127.355 121.223 0.146 0.000 2.534 224 L HA 0.152 4.492 4.340 0.000 0.000 0.271 224 L C 0.031 177.014 176.870 0.188 0.000 1.178 224 L CA 0.264 55.208 54.840 0.173 0.000 0.907 224 L CB -0.027 42.041 42.059 0.014 0.000 1.164 224 L HN 0.660 nan 8.230 nan 0.000 0.482 225 F N 5.302 125.289 119.950 0.062 0.000 2.371 225 F HA 0.291 4.818 4.527 -0.000 0.000 0.363 225 F C -0.667 175.126 175.800 -0.011 0.000 1.122 225 F CA -0.461 57.575 58.000 0.059 0.000 1.129 225 F CB 0.463 39.502 39.000 0.065 0.000 1.173 225 F HN 0.285 nan 8.300 nan 0.000 0.489 226 Y N 7.805 127.738 120.300 -0.611 0.000 2.488 226 Y HA 0.440 4.990 4.550 0.000 0.000 0.330 226 Y C -1.315 174.369 175.900 -0.359 0.000 1.013 226 Y CA -0.616 57.112 58.100 -0.619 0.000 1.304 226 Y CB 0.149 37.993 38.460 -1.027 0.000 1.098 226 Y HN 0.827 nan 8.280 nan 0.000 0.498 227 H N 2.009 120.579 119.070 -0.834 0.000 2.887 227 H HA 0.672 5.228 4.556 0.000 0.000 0.290 227 H C -1.587 173.502 175.328 -0.399 0.000 1.429 227 H CA -1.109 54.507 56.048 -0.720 0.000 1.137 227 H CB 1.108 30.439 29.762 -0.718 0.000 1.824 227 H HN 0.413 nan 8.280 nan 0.000 0.520 228 N N -0.365 118.313 118.700 -0.038 0.000 3.344 228 N HA 0.091 4.831 4.740 0.000 0.000 0.296 228 N C 0.383 175.923 175.510 0.049 0.000 1.571 228 N CA -0.489 52.522 53.050 -0.066 0.000 0.844 228 N CB 0.280 38.755 38.487 -0.021 0.000 1.718 228 N HN 0.905 nan 8.380 nan 0.000 0.589 229 I N -3.272 117.300 120.570 0.004 0.000 2.756 229 I HA 0.049 4.219 4.170 0.000 0.000 0.262 229 I C 0.089 176.213 176.117 0.012 0.000 1.225 229 I CA 1.385 62.696 61.300 0.017 0.000 1.472 229 I CB -0.211 37.785 38.000 -0.007 0.000 1.094 229 I HN 0.236 nan 8.210 nan 0.000 0.454 230 D N 1.109 121.515 120.400 0.009 0.000 2.301 230 D HA 0.111 4.751 4.640 0.000 0.000 0.206 230 D C 0.701 176.995 176.300 -0.010 0.000 0.979 230 D CA 0.546 54.533 54.000 -0.021 0.000 0.874 230 D CB 0.406 41.170 40.800 -0.058 0.000 0.968 230 D HN 0.397 nan 8.370 nan 0.000 0.510 231 R N -0.137 120.407 120.500 0.073 0.000 2.561 231 R HA 0.563 4.903 4.340 0.000 0.000 0.266 231 R C -2.082 174.350 176.300 0.220 0.000 1.091 231 R CA -0.477 55.690 56.100 0.112 0.000 0.927 231 R CB 1.779 32.115 30.300 0.060 0.000 1.240 231 R HN -0.082 nan 8.270 nan 0.000 0.449 232 A N 2.895 125.773 122.820 0.097 0.000 2.375 232 A HA 0.342 4.662 4.320 0.000 0.000 0.295 232 A C -0.719 176.829 177.584 -0.060 0.000 1.066 232 A CA -0.689 51.343 52.037 -0.008 0.000 0.722 232 A CB 1.515 20.423 19.000 -0.153 0.000 1.206 232 A HN 0.813 nan 8.150 nan 0.000 0.435 233 D N 0.845 121.177 120.400 -0.114 0.000 2.347 233 D HA 0.200 4.840 4.640 0.000 0.000 0.213 233 D C 0.073 176.216 176.300 -0.262 0.000 0.985 233 D CA 1.586 55.520 54.000 -0.110 0.000 0.879 233 D CB -0.033 40.770 40.800 0.006 0.000 0.919 233 D HN 0.565 nan 8.370 nan 0.000 0.526 234 F N -0.973 118.719 119.950 -0.429 0.000 2.711 234 F HA 0.559 5.086 4.527 0.000 0.000 0.313 234 F C -0.822 174.709 175.800 -0.449 0.000 1.141 234 F CA -1.678 55.922 58.000 -0.667 0.000 0.941 234 F CB 1.118 39.268 39.000 -1.418 0.000 1.349 234 F HN -0.355 nan 8.300 nan 0.000 0.464 235 R N 0.363 120.753 120.500 -0.183 0.000 2.807 235 R HA 0.507 4.847 4.340 0.000 0.000 0.276 235 R C -1.933 174.402 176.300 0.059 0.000 0.979 235 R CA -0.640 55.370 56.100 -0.151 0.000 0.928 235 R CB 1.701 31.764 30.300 -0.395 0.000 1.191 235 R HN 0.894 nan 8.270 nan 0.000 0.471 236 W N 3.056 124.330 121.300 -0.043 0.000 2.253 236 W HA 0.343 5.003 4.660 0.000 0.000 0.322 236 W C 0.620 177.161 176.519 0.036 0.000 1.342 236 W CA 0.084 57.451 57.345 0.037 0.000 1.218 236 W CB 1.200 30.740 29.460 0.133 0.000 1.205 236 W HN 0.935 nan 8.180 nan 0.000 0.551 237 G N 2.922 111.528 108.800 -0.323 0.000 2.776 237 G HA2 0.268 4.228 3.960 0.000 0.000 0.209 237 G HA3 0.268 4.228 3.960 0.000 0.000 0.209 237 G C 1.080 175.549 174.900 -0.718 0.000 1.145 237 G CA 0.392 45.248 45.100 -0.407 0.000 0.791 237 G HN 1.641 nan 8.290 nan 0.000 0.530 238 G N -1.157 106.697 108.800 -1.577 0.000 2.176 238 G HA2 -0.064 3.896 3.960 0.000 0.000 0.232 238 G HA3 -0.064 3.896 3.960 0.000 0.000 0.232 238 G C 0.345 174.546 174.900 -1.165 0.000 0.986 238 G CA 0.646 44.859 45.100 -1.477 0.000 0.643 238 G HN 1.763 nan 8.290 nan 0.000 0.522 239 S N -1.360 113.862 115.700 -0.797 0.000 2.596 239 S HA 0.673 5.143 4.470 0.000 0.000 0.270 239 S C -0.471 174.413 174.600 0.474 0.000 1.155 239 S CA -0.283 57.938 58.200 0.035 0.000 0.827 239 S CB 1.853 65.058 63.200 0.007 0.000 1.130 239 S HN 0.168 nan 8.310 nan 0.000 0.467 240 E N 1.069 121.623 120.200 0.589 0.000 2.542 240 E HA 0.165 4.515 4.350 0.000 0.000 0.224 240 E C 0.475 177.354 176.600 0.466 0.000 1.110 240 E CA 0.090 56.889 56.400 0.666 0.000 1.350 240 E CB 0.157 30.377 29.700 0.867 0.000 1.302 240 E HN 0.793 nan 8.360 nan 0.000 0.435 241 T N -3.300 111.430 114.554 0.294 0.000 3.107 241 T HA 0.178 4.528 4.350 0.000 0.000 0.249 241 T C 1.561 176.326 174.700 0.108 0.000 1.096 241 T CA 0.304 62.514 62.100 0.183 0.000 1.012 241 T CB 0.406 69.335 68.868 0.102 0.000 0.977 241 T HN 0.268 nan 8.240 nan 0.000 0.527 242 G N 1.538 110.426 108.800 0.146 0.000 2.143 242 G HA2 -0.197 3.763 3.960 0.000 0.000 0.248 242 G HA3 -0.197 3.763 3.960 0.000 0.000 0.248 242 G C 0.192 175.115 174.900 0.039 0.000 0.991 242 G CA 0.599 45.752 45.100 0.089 0.000 0.689 242 G HN 1.313 nan 8.290 nan 0.000 0.522 243 T N -3.403 111.172 114.554 0.036 0.000 2.865 243 T HA 0.885 5.235 4.350 0.000 0.000 0.294 243 T C -0.125 174.559 174.700 -0.026 0.000 1.119 243 T CA -0.073 62.025 62.100 -0.004 0.000 1.007 243 T CB 2.787 71.647 68.868 -0.013 0.000 1.225 243 T HN 1.700 nan 8.240 nan 0.000 0.515 244 V N -1.575 118.312 119.914 -0.044 0.000 3.126 244 V HA 0.808 4.928 4.120 0.000 0.000 0.314 244 V C -0.423 175.620 176.094 -0.085 0.000 1.138 244 V CA -1.171 61.077 62.300 -0.087 0.000 1.034 244 V CB 1.702 33.477 31.823 -0.080 0.000 1.075 244 V HN 0.993 nan 8.190 nan 0.000 0.442 245 E N 0.288 120.385 120.200 -0.173 0.000 2.385 245 E HA 0.409 4.759 4.350 0.000 0.000 0.254 245 E C -1.604 174.975 176.600 -0.035 0.000 1.228 245 E CA -0.137 56.164 56.400 -0.165 0.000 0.956 245 E CB 1.362 30.794 29.700 -0.447 0.000 1.116 245 E HN 0.812 nan 8.360 nan 0.000 0.507 246 Y N 0.839 121.146 120.300 0.012 0.000 2.442 246 Y HA 0.293 4.843 4.550 0.000 0.000 0.344 246 Y C -2.297 173.722 175.900 0.198 0.000 0.976 246 Y CA -2.185 55.951 58.100 0.059 0.000 1.040 246 Y CB 1.611 40.069 38.460 -0.002 0.000 1.228 246 Y HN 0.280 nan 8.280 nan 0.000 0.451 247 P HA 0.149 nan 4.420 nan 0.000 0.272 247 P C -1.118 175.825 177.300 -0.595 0.000 1.230 247 P CA -0.163 62.151 63.100 -1.311 0.000 0.788 247 P CB 1.272 32.318 31.700 -1.090 0.000 0.949 248 C N 3.233 122.075 119.300 -0.764 0.000 2.478 248 C HA 0.539 4.999 4.460 0.000 0.000 0.334 248 C C -0.984 173.739 174.990 -0.445 0.000 1.106 248 C CA -0.556 58.231 59.018 -0.386 0.000 1.363 248 C CB -1.285 26.361 27.740 -0.157 0.000 1.941 248 C HN 0.589 nan 8.230 nan 0.000 0.436 249 W N 3.910 125.200 121.300 -0.018 0.000 2.516 249 W HA 0.437 5.097 4.660 -0.000 0.000 0.343 249 W C 1.140 177.592 176.519 -0.111 0.000 1.094 249 W CA -0.691 56.624 57.345 -0.051 0.000 1.250 249 W CB 1.185 30.621 29.460 -0.039 0.000 1.308 249 W HN 0.537 nan 8.180 nan 0.000 0.588 250 S N 0.029 115.699 115.700 -0.049 0.000 2.501 250 S HA -0.051 4.419 4.470 0.000 0.000 0.220 250 S C 0.798 175.092 174.600 -0.509 0.000 0.997 250 S CA 0.450 58.385 58.200 -0.441 0.000 0.919 250 S CB -0.378 62.172 63.200 -1.082 0.000 0.778 250 S HN 0.582 nan 8.310 nan 0.000 0.523 251 T N -0.031 114.378 114.554 -0.242 0.000 2.882 251 T HA 0.632 4.982 4.350 0.000 0.000 0.287 251 T C -0.704 174.132 174.700 0.227 0.000 1.014 251 T CA -0.393 61.686 62.100 -0.036 0.000 1.049 251 T CB 0.933 69.806 68.868 0.008 0.000 1.001 251 T HN 0.057 nan 8.240 nan 0.000 0.525 252 F N 1.968 121.943 119.950 0.042 0.000 2.665 252 F HA 0.462 4.989 4.527 -0.000 0.000 0.308 252 F C -2.229 173.678 175.800 0.177 0.000 1.112 252 F CA -2.207 55.844 58.000 0.085 0.000 0.972 252 F CB 2.385 41.429 39.000 0.074 0.000 1.295 252 F HN 0.353 nan 8.300 nan 0.000 0.440 253 P HA 0.011 nan 4.420 nan 0.000 0.229 253 P C -0.243 177.202 177.300 0.242 0.000 1.160 253 P CA 1.057 64.168 63.100 0.017 0.000 0.777 253 P CB 0.453 32.053 31.700 -0.168 0.000 0.814 254 V N -4.943 115.076 119.914 0.174 0.000 3.040 254 V HA 0.520 4.640 4.120 0.000 0.000 0.312 254 V C -2.370 173.623 176.094 -0.168 0.000 1.115 254 V CA -2.542 59.714 62.300 -0.075 0.000 0.998 254 V CB 1.739 33.547 31.823 -0.025 0.000 1.042 254 V HN -0.326 nan 8.190 nan 0.000 0.433 255 P HA 0.160 nan 4.420 nan 0.000 0.256 255 P C 0.237 177.490 177.300 -0.077 0.000 1.335 255 P CA 0.362 63.245 63.100 -0.361 0.000 0.808 255 P CB -0.422 30.979 31.700 -0.499 0.000 1.305 256 C N -3.155 116.147 119.300 0.003 0.000 3.323 256 C HA 0.659 5.119 4.460 0.000 0.000 0.324 256 C C 1.394 176.430 174.990 0.076 0.000 1.428 256 C CA -0.264 58.767 59.018 0.021 0.000 1.368 256 C CB 1.421 29.181 27.740 0.035 0.000 1.731 256 C HN 0.103 nan 8.230 nan 0.000 0.455 257 S N -1.683 114.015 115.700 -0.004 0.000 2.568 257 S HA 0.335 4.805 4.470 0.000 0.000 0.232 257 S C 0.455 175.136 174.600 0.135 0.000 0.975 257 S CA 0.701 58.919 58.200 0.030 0.000 0.949 257 S CB -1.293 61.797 63.200 -0.183 0.000 0.829 257 S HN 1.730 nan 8.310 nan 0.000 0.479 258 H N -0.539 118.613 119.070 0.137 0.000 2.548 258 H HA 0.685 5.241 4.556 0.000 0.000 0.331 258 H C 0.640 176.036 175.328 0.112 0.000 1.093 258 H CA -0.170 55.956 56.048 0.130 0.000 1.367 258 H CB -0.483 29.342 29.762 0.105 0.000 1.455 258 H HN 0.825 nan 8.280 nan 0.000 0.519 268 Q N 2.332 122.171 119.800 0.065 0.000 2.050 268 Q HA 0.003 4.343 4.340 0.000 0.000 0.202 268 Q C 2.664 178.722 176.000 0.097 0.000 0.980 268 Q CA 2.990 58.849 55.803 0.093 0.000 0.840 268 Q CB -1.286 27.520 28.738 0.113 0.000 0.898 268 Q HN 1.020 nan 8.270 nan 0.000 0.424 269 L N 0.821 122.088 121.223 0.073 0.000 2.042 269 L HA -0.176 4.164 4.340 0.000 0.000 0.210 269 L C 2.603 179.479 176.870 0.009 0.000 1.076 269 L CA 2.944 57.801 54.840 0.027 0.000 0.749 269 L CB -1.452 40.621 42.059 0.024 0.000 0.893 269 L HN 0.731 nan 8.230 nan 0.000 0.432 270 E N 0.021 120.248 120.200 0.046 0.000 2.023 270 E HA -0.274 4.076 4.350 0.000 0.000 0.196 270 E C 2.247 178.912 176.600 0.109 0.000 1.003 270 E CA 1.974 58.422 56.400 0.080 0.000 0.809 270 E CB -0.446 29.317 29.700 0.104 0.000 0.755 270 E HN 0.587 nan 8.360 nan 0.000 0.449 271 L N 0.939 122.230 121.223 0.114 0.000 2.079 271 L HA -0.145 4.195 4.340 0.000 0.000 0.210 271 L C 2.552 179.583 176.870 0.269 0.000 1.081 271 L CA 1.453 56.384 54.840 0.153 0.000 0.752 271 L CB -0.563 41.525 42.059 0.047 0.000 0.896 271 L HN 0.195 nan 8.230 nan 0.000 0.433 272 L N -1.228 120.109 121.223 0.190 0.000 2.093 272 L HA -0.203 4.137 4.340 0.000 0.000 0.208 272 L C 2.499 179.351 176.870 -0.030 0.000 1.085 272 L CA 1.059 55.958 54.840 0.098 0.000 0.755 272 L CB -0.477 41.569 42.059 -0.021 0.000 0.904 272 L HN 0.163 nan 8.230 nan 0.000 0.435 273 K N -1.043 119.304 120.400 -0.088 0.000 2.097 273 K HA -0.096 4.224 4.320 0.000 0.000 0.205 273 K C 1.941 178.344 176.600 -0.328 0.000 1.050 273 K CA 1.181 57.322 56.287 -0.243 0.000 0.938 273 K CB -0.030 32.283 32.500 -0.311 0.000 0.718 273 K HN 0.355 nan 8.250 nan 0.000 0.442 274 H N -1.897 117.200 119.070 0.044 0.000 2.855 274 H HA 0.270 4.826 4.556 -0.000 0.000 0.259 274 H C 0.986 176.425 175.328 0.184 0.000 0.972 274 H CA 0.667 56.751 56.048 0.060 0.000 1.213 274 H CB 0.718 30.528 29.762 0.080 0.000 1.451 274 H HN 0.255 nan 8.280 nan 0.000 0.484 275 G N 1.573 110.579 108.800 0.343 0.000 2.741 275 G HA2 -0.241 3.719 3.960 0.000 0.000 0.222 275 G HA3 -0.241 3.719 3.960 0.000 0.000 0.222 275 G C -0.932 174.160 174.900 0.319 0.000 1.364 275 G CA 0.015 45.369 45.100 0.422 0.000 0.866 275 G HN 0.378 nan 8.290 nan 0.000 0.555 276 D N -0.277 120.244 120.400 0.201 0.000 2.473 276 D HA 0.391 5.031 4.640 0.000 0.000 0.253 276 D C 1.441 177.627 176.300 -0.190 0.000 1.233 276 D CA -0.063 53.920 54.000 -0.028 0.000 0.908 276 D CB 0.942 41.678 40.800 -0.106 0.000 1.170 276 D HN 0.701 nan 8.370 nan 0.000 0.558 277 K N 2.554 122.595 120.400 -0.598 0.000 2.281 277 K HA -0.094 4.226 4.320 0.000 0.000 0.203 277 K C 0.391 176.711 176.600 -0.467 0.000 1.046 277 K CA 0.858 56.568 56.287 -0.961 0.000 0.938 277 K CB 0.105 31.557 32.500 -1.747 0.000 0.737 277 K HN 0.130 nan 8.250 nan 0.000 0.458 278 N N 1.169 119.685 118.700 -0.307 0.000 2.280 278 N HA 0.043 4.783 4.740 0.000 0.000 0.192 278 N C 0.380 175.822 175.510 -0.114 0.000 1.109 278 N CA 0.442 53.380 53.050 -0.187 0.000 0.855 278 N CB 0.647 39.037 38.487 -0.163 0.000 0.974 278 N HN 0.328 nan 8.380 nan 0.000 0.482 279 G N 0.198 108.946 108.800 -0.087 0.000 2.491 279 G HA2 0.234 4.194 3.960 0.000 0.000 0.238 279 G HA3 0.234 4.194 3.960 0.000 0.000 0.238 279 G C 1.099 175.986 174.900 -0.021 0.000 1.277 279 G CA -0.065 45.023 45.100 -0.019 0.000 0.851 279 G HN 0.357 nan 8.290 nan 0.000 0.573 280 R N 0.825 121.261 120.500 -0.107 0.000 2.246 280 R HA 0.255 4.595 4.340 0.000 0.000 0.199 280 R C 0.324 176.387 176.300 -0.395 0.000 0.984 280 R CA 0.598 56.516 56.100 -0.304 0.000 1.015 280 R CB -0.567 29.417 30.300 -0.526 0.000 0.930 280 R HN 0.651 nan 8.270 nan 0.000 0.475 281 Y N -2.038 118.361 120.300 0.165 0.000 2.420 281 Y HA 0.444 4.994 4.550 0.000 0.000 0.334 281 Y C -0.006 176.060 175.900 0.277 0.000 1.094 281 Y CA -1.949 56.282 58.100 0.218 0.000 1.126 281 Y CB 1.398 39.975 38.460 0.195 0.000 1.217 281 Y HN 0.230 nan 8.280 nan 0.000 0.462 282 W N 4.649 126.102 121.300 0.255 0.000 2.317 282 W HA 0.537 5.197 4.660 -0.000 0.000 0.327 282 W C -1.522 175.085 176.519 0.146 0.000 1.036 282 W CA -0.648 56.812 57.345 0.192 0.000 1.419 282 W CB 1.009 30.560 29.460 0.152 0.000 1.253 282 W HN 0.279 nan 8.180 nan 0.000 0.392 283 V N 8.374 128.238 119.914 -0.084 0.000 2.384 283 V HA 0.138 4.258 4.120 0.000 0.000 0.257 283 V C -1.846 174.073 176.094 -0.291 0.000 0.969 283 V CA -1.423 60.777 62.300 -0.167 0.000 0.910 283 V CB 0.743 32.407 31.823 -0.267 0.000 1.150 283 V HN 0.328 nan 8.190 nan 0.000 0.481 284 P HA 0.269 nan 4.420 nan 0.000 0.272 284 P C 0.136 177.417 177.300 -0.033 0.000 1.230 284 P CA 0.284 63.302 63.100 -0.137 0.000 0.788 284 P CB 1.310 33.039 31.700 0.048 0.000 0.949 288 D N 0.011 120.647 120.400 0.392 0.000 2.661 288 D HA 0.829 5.469 4.640 0.000 0.000 0.228 288 D C -0.725 175.848 176.300 0.456 0.000 1.210 288 D CA -0.166 54.122 54.000 0.481 0.000 0.826 288 D CB 1.913 43.115 40.800 0.671 0.000 1.542 288 D HN 0.820 nan 8.370 nan 0.000 0.447 289 T N -0.328 114.418 114.554 0.320 0.000 2.957 289 T HA 0.535 4.885 4.350 0.000 0.000 0.336 289 T C -3.066 171.386 174.700 -0.412 0.000 1.462 289 T CA -1.263 60.853 62.100 0.027 0.000 1.073 289 T CB 1.551 70.462 68.868 0.073 0.000 1.319 289 T HN 0.210 nan 8.240 nan 0.000 0.485 290 P HA 0.188 nan 4.420 nan 0.000 0.269 290 P C 0.801 177.848 177.300 -0.421 0.000 1.209 290 P CA -0.515 61.973 63.100 -1.020 0.000 0.776 290 P CB 0.511 31.402 31.700 -1.349 0.000 0.876 291 L N 3.499 124.541 121.223 -0.301 0.000 2.093 291 L HA -0.057 4.283 4.340 0.000 0.000 0.208 291 L C 1.129 177.859 176.870 -0.233 0.000 1.085 291 L CA 1.682 56.437 54.840 -0.141 0.000 0.755 291 L CB -0.650 41.325 42.059 -0.140 0.000 0.904 291 L HN 0.234 nan 8.230 nan 0.000 0.435 292 R N -0.068 120.218 120.500 -0.356 0.000 4.138 292 R HA 0.252 4.592 4.340 0.000 0.000 0.206 292 R C 0.761 176.744 176.300 -0.528 0.000 1.667 292 R CA 0.471 56.332 56.100 -0.400 0.000 1.481 292 R CB -0.446 29.656 30.300 -0.330 0.000 1.388 292 R HN 0.421 nan 8.270 nan 0.000 0.776 293 G N -0.323 108.019 108.800 -0.764 0.000 3.519 293 G HA2 0.234 4.194 3.960 0.000 0.000 0.269 293 G HA3 0.234 4.194 3.960 0.000 0.000 0.269 293 G C 0.246 174.590 174.900 -0.928 0.000 1.028 293 G CA -0.079 44.559 45.100 -0.770 0.000 0.809 293 G HN 0.434 nan 8.290 nan 0.000 0.521 294 A N 0.186 122.461 122.820 -0.908 0.000 2.264 294 A HA 0.581 4.901 4.320 0.000 0.000 0.304 294 A C 0.987 178.426 177.584 -0.241 0.000 1.100 294 A CA -0.292 51.428 52.037 -0.529 0.000 0.839 294 A CB 0.298 19.067 19.000 -0.385 0.000 1.121 294 A HN 0.295 nan 8.150 nan 0.000 0.496 295 N N -0.618 118.009 118.700 -0.121 0.000 2.741 295 N HA -0.216 4.524 4.740 0.000 0.000 0.251 295 N C 0.840 176.311 175.510 -0.064 0.000 1.112 295 N CA 2.469 55.474 53.050 -0.076 0.000 0.750 295 N CB -1.460 36.976 38.487 -0.086 0.000 1.119 295 N HN 2.137 nan 8.380 nan 0.000 0.561 296 G N -1.708 107.059 108.800 -0.055 0.000 2.195 296 G HA2 -0.296 3.664 3.960 0.000 0.000 0.224 296 G HA3 -0.296 3.664 3.960 0.000 0.000 0.224 296 G C 0.122 174.999 174.900 -0.039 0.000 0.990 296 G CA 0.315 45.394 45.100 -0.034 0.000 0.639 296 G HN 0.373 nan 8.290 nan 0.000 0.514 297 R N -0.190 120.263 120.500 -0.078 0.000 2.549 297 R HA 0.704 5.044 4.340 0.000 0.000 0.267 297 R C -0.529 175.743 176.300 -0.048 0.000 1.045 297 R CA -0.476 55.577 56.100 -0.079 0.000 1.115 297 R CB 1.026 31.241 30.300 -0.141 0.000 1.121 297 R HN 0.451 nan 8.270 nan 0.000 0.543 298 H N 0.436 119.404 119.070 -0.170 0.000 2.826 298 H HA 0.169 4.725 4.556 -0.000 0.000 0.255 298 H C -1.316 173.872 175.328 -0.234 0.000 1.427 298 H CA -0.125 55.798 56.048 -0.208 0.000 1.521 298 H CB 0.201 29.908 29.762 -0.092 0.000 1.934 298 H HN 0.303 nan 8.280 nan 0.000 0.644 299 E N 2.560 122.500 120.200 -0.434 0.000 2.114 299 E HA 0.050 4.400 4.350 0.000 0.000 0.266 299 E C -0.144 176.182 176.600 -0.457 0.000 0.896 299 E CA -0.432 55.789 56.400 -0.299 0.000 0.750 299 E CB 0.544 30.120 29.700 -0.208 0.000 1.121 299 E HN 0.696 nan 8.360 nan 0.000 0.413 300 W N 1.683 122.792 121.300 -0.319 0.000 2.770 300 W HA 0.120 4.780 4.660 0.000 0.000 0.256 300 W C 0.246 176.309 176.519 -0.760 0.000 1.291 300 W CA -0.034 56.920 57.345 -0.652 0.000 1.396 300 W CB 0.291 29.131 29.460 -1.034 0.000 1.114 300 W HN 0.332 nan 8.180 nan 0.000 0.637 301 F N -1.439 118.414 119.950 -0.161 0.000 2.538 301 F HA 0.298 4.825 4.527 0.000 0.000 0.325 301 F C -0.176 175.586 175.800 -0.062 0.000 1.066 301 F CA -1.842 56.085 58.000 -0.121 0.000 0.946 301 F CB 0.555 39.429 39.000 -0.209 0.000 1.199 301 F HN -0.331 nan 8.300 nan 0.000 0.473 302 W N 3.027 124.361 121.300 0.058 0.000 2.251 302 W HA 0.371 5.031 4.660 -0.000 0.000 0.327 302 W C -0.706 175.807 176.519 -0.011 0.000 1.361 302 W CA 0.206 57.534 57.345 -0.028 0.000 1.234 302 W CB 0.360 29.771 29.460 -0.082 0.000 1.212 302 W HN 0.503 nan 8.180 nan 0.000 0.557 303 E N 5.932 125.689 120.200 -0.739 0.000 2.393 303 E HA 0.354 4.704 4.350 0.000 0.000 0.273 303 E C -2.456 173.295 176.600 -1.415 0.000 0.918 303 E CA -2.328 53.645 56.400 -0.712 0.000 0.773 303 E CB 1.792 31.314 29.700 -0.297 0.000 1.275 303 E HN 0.107 nan 8.360 nan 0.000 0.451 304 P HA 0.032 nan 4.420 nan 0.000 0.269 304 P C -0.909 176.144 177.300 -0.412 0.000 1.209 304 P CA 0.265 63.012 63.100 -0.589 0.000 0.776 304 P CB 0.295 31.902 31.700 -0.155 0.000 0.876 305 D N 0.309 120.538 120.400 -0.286 0.000 2.907 305 D HA -0.143 4.497 4.640 0.000 0.000 0.226 305 D C -0.222 175.951 176.300 -0.212 0.000 1.141 305 D CA 0.774 54.666 54.000 -0.181 0.000 0.779 305 D CB -1.493 39.233 40.800 -0.124 0.000 1.095 305 D HN 0.460 nan 8.370 nan 0.000 0.430 306 D N -0.292 119.930 120.400 -0.297 0.000 2.431 306 D HA 0.052 4.692 4.640 0.000 0.000 0.213 306 D C 1.613 177.791 176.300 -0.203 0.000 1.130 306 D CA 0.005 53.840 54.000 -0.274 0.000 0.834 306 D CB 0.376 40.953 40.800 -0.370 0.000 0.985 306 D HN 0.207 nan 8.370 nan 0.000 0.504 307 E N 0.405 120.520 120.200 -0.142 0.000 2.209 307 E HA -0.060 4.290 4.350 0.000 0.000 0.196 307 E C 1.032 177.584 176.600 -0.080 0.000 0.993 307 E CA 0.832 57.185 56.400 -0.079 0.000 0.819 307 E CB 0.027 29.711 29.700 -0.027 0.000 0.745 307 E HN 0.131 nan 8.360 nan 0.000 0.477 308 N N 0.423 119.069 118.700 -0.089 0.000 2.251 308 N HA 0.060 4.800 4.740 0.000 0.000 0.217 308 N C -0.025 175.421 175.510 -0.107 0.000 1.124 308 N CA 0.083 53.084 53.050 -0.080 0.000 0.843 308 N CB 0.471 38.922 38.487 -0.061 0.000 1.024 308 N HN 0.096 nan 8.380 nan 0.000 0.501 309 N N 0.887 119.499 118.700 -0.147 0.000 2.214 309 N HA 0.118 4.858 4.740 0.000 0.000 0.214 309 N C 0.596 175.951 175.510 -0.259 0.000 1.132 309 N CA -0.132 52.798 53.050 -0.201 0.000 0.856 309 N CB 0.977 39.336 38.487 -0.212 0.000 1.020 309 N HN 0.436 nan 8.380 nan 0.000 0.509 310 I N -1.710 118.747 120.570 -0.189 0.000 2.634 310 I HA 0.158 4.328 4.170 0.000 0.000 0.284 310 I C -0.096 175.947 176.117 -0.123 0.000 1.124 310 I CA -0.544 60.656 61.300 -0.168 0.000 1.417 310 I CB 0.218 38.164 38.000 -0.091 0.000 1.396 310 I HN -0.188 nan 8.210 nan 0.000 0.571 311 Y N 5.184 125.430 120.300 -0.091 0.000 2.497 311 Y HA 0.255 4.805 4.550 -0.000 0.000 0.334 311 Y C -1.897 173.969 175.900 -0.056 0.000 1.199 311 Y CA -1.551 56.508 58.100 -0.068 0.000 1.425 311 Y CB -0.137 38.283 38.460 -0.067 0.000 1.291 311 Y HN 0.470 nan 8.280 nan 0.000 0.562 312 P HA -0.082 nan 4.420 nan 0.000 0.268 312 P C 0.678 178.001 177.300 0.038 0.000 1.208 312 P CA -0.175 62.965 63.100 0.067 0.000 0.777 312 P CB 0.690 32.422 31.700 0.054 0.000 0.875 313 L N 3.300 124.525 121.223 0.004 0.000 2.013 313 L HA -0.249 4.091 4.340 0.000 0.000 0.212 313 L C 1.573 178.424 176.870 -0.032 0.000 1.073 313 L CA 2.174 57.001 54.840 -0.023 0.000 0.753 313 L CB -1.241 40.795 42.059 -0.038 0.000 0.890 313 L HN 0.284 nan 8.230 nan 0.000 0.432 314 N N -0.992 117.695 118.700 -0.023 0.000 2.166 314 N HA -0.135 4.605 4.740 0.000 0.000 0.186 314 N C 1.704 177.197 175.510 -0.028 0.000 1.019 314 N CA 1.782 54.818 53.050 -0.023 0.000 0.856 314 N CB -0.639 37.839 38.487 -0.015 0.000 0.993 314 N HN 0.462 nan 8.380 nan 0.000 0.426 315 T N 1.759 116.291 114.554 -0.037 0.000 2.777 315 T HA 0.027 4.377 4.350 0.000 0.000 0.266 315 T C 1.292 175.895 174.700 -0.162 0.000 1.040 315 T CA 0.359 62.401 62.100 -0.098 0.000 1.141 315 T CB -0.145 68.666 68.868 -0.095 0.000 0.868 315 T HN 0.069 nan 8.240 nan 0.000 0.444 319 K N 0.416 120.810 120.400 -0.010 0.000 2.025 319 K HA -0.091 4.229 4.320 0.000 0.000 0.207 319 K C 2.053 178.675 176.600 0.037 0.000 1.049 319 K CA 1.105 57.381 56.287 -0.019 0.000 0.933 319 K CB -0.117 32.331 32.500 -0.086 0.000 0.714 319 K HN 0.124 nan 8.250 nan 0.000 0.438 320 Y N 2.607 122.884 120.300 -0.038 0.000 2.114 320 Y HA -0.280 4.270 4.550 -0.000 0.000 0.282 320 Y C 1.814 177.706 175.900 -0.014 0.000 1.165 320 Y CA 1.784 59.871 58.100 -0.022 0.000 1.148 320 Y CB -0.072 38.386 38.460 -0.002 0.000 0.972 320 Y HN 0.108 nan 8.280 nan 0.000 0.504 321 E N -0.120 120.139 120.200 0.098 0.000 2.204 321 E HA -0.187 4.163 4.350 0.000 0.000 0.195 321 E C 1.437 177.992 176.600 -0.074 0.000 0.990 321 E CA 1.285 57.690 56.400 0.008 0.000 0.821 321 E CB -0.117 29.685 29.700 0.171 0.000 0.750 321 E HN 0.497 nan 8.360 nan 0.000 0.477 322 K N 0.047 120.417 120.400 -0.050 0.000 2.397 322 K HA 0.088 4.408 4.320 0.000 0.000 0.202 322 K C 1.135 177.700 176.600 -0.058 0.000 1.022 322 K CA 0.186 56.446 56.287 -0.045 0.000 1.141 322 K CB 0.745 33.233 32.500 -0.021 0.000 0.857 322 K HN 0.045 nan 8.250 nan 0.000 0.514 323 S N -1.571 114.063 115.700 -0.111 0.000 3.627 323 S HA 0.014 4.484 4.470 0.000 0.000 0.190 323 S C 1.773 176.270 174.600 -0.172 0.000 0.880 323 S CA -0.194 57.942 58.200 -0.107 0.000 0.894 323 S CB -0.385 62.769 63.200 -0.077 0.000 1.095 323 S HN -0.079 nan 8.310 nan 0.000 0.655 324 V N 2.918 122.637 119.914 -0.325 0.000 2.324 324 V HA -0.047 4.073 4.120 0.000 0.000 0.250 324 V C 2.577 178.476 176.094 -0.324 0.000 1.060 324 V CA 2.221 64.280 62.300 -0.401 0.000 1.042 324 V CB -1.480 29.856 31.823 -0.812 0.000 0.650 324 V HN 0.758 nan 8.190 nan 0.000 0.450 325 G N -0.768 107.817 108.800 -0.357 0.000 2.848 325 G HA2 -0.060 3.900 3.960 0.000 0.000 0.208 325 G HA3 -0.060 3.900 3.960 0.000 0.000 0.208 325 G C 1.188 176.022 174.900 -0.111 0.000 1.152 325 G CA -0.136 44.825 45.100 -0.231 0.000 0.789 325 G HN 0.487 nan 8.290 nan 0.000 0.531 326 R N -0.229 120.231 120.500 -0.066 0.000 2.690 326 R HA 0.147 4.487 4.340 0.000 0.000 0.419 326 R C 0.394 176.712 176.300 0.030 0.000 1.090 326 R CA -0.378 55.745 56.100 0.038 0.000 1.064 326 R CB 0.072 30.412 30.300 0.067 0.000 1.391 326 R HN 0.153 nan 8.270 nan 0.000 0.586 327 N N 1.047 119.760 118.700 0.021 0.000 2.754 327 N HA -0.200 4.540 4.740 0.000 0.000 0.248 327 N C -1.613 173.943 175.510 0.077 0.000 1.093 327 N CA 0.952 54.048 53.050 0.076 0.000 0.699 327 N CB -0.592 37.934 38.487 0.065 0.000 1.016 327 N HN 0.477 nan 8.380 nan 0.000 0.552 328 A N -0.208 122.621 122.820 0.016 0.000 2.353 328 A HA 0.631 4.951 4.320 0.000 0.000 0.299 328 A C 0.153 177.684 177.584 -0.089 0.000 1.089 328 A CA -0.293 51.750 52.037 0.010 0.000 0.736 328 A CB 1.080 20.086 19.000 0.010 0.000 1.195 328 A HN 0.190 nan 8.150 nan 0.000 0.447 329 T N 2.383 116.807 114.554 -0.218 0.000 2.901 329 T HA 0.355 4.705 4.350 0.000 0.000 0.301 329 T C -0.118 174.470 174.700 -0.187 0.000 1.012 329 T CA 0.492 62.327 62.100 -0.443 0.000 1.135 329 T CB 0.199 68.282 68.868 -1.309 0.000 0.936 329 T HN 0.584 nan 8.240 nan 0.000 0.539 330 L N 5.500 126.647 121.223 -0.127 0.000 2.282 330 L HA 0.601 4.941 4.340 0.000 0.000 0.288 330 L C -0.884 175.991 176.870 0.009 0.000 1.033 330 L CA -0.311 54.521 54.840 -0.012 0.000 0.807 330 L CB 0.625 42.674 42.059 -0.017 0.000 1.209 330 L HN 0.584 nan 8.230 nan 0.000 0.423 331 I N 6.316 126.963 120.570 0.128 0.000 2.362 331 I HA 0.308 4.478 4.170 0.000 0.000 0.289 331 I C -0.644 175.579 176.117 0.175 0.000 0.994 331 I CA -0.545 60.853 61.300 0.162 0.000 1.158 331 I CB 1.339 39.561 38.000 0.370 0.000 1.315 331 I HN 0.465 nan 8.210 nan 0.000 0.451 332 L N 5.745 126.994 121.223 0.043 0.000 2.292 332 L HA 0.466 4.806 4.340 0.000 0.000 0.284 332 L C 0.815 177.692 176.870 0.012 0.000 1.065 332 L CA -0.515 54.328 54.840 0.005 0.000 0.806 332 L CB 1.121 43.127 42.059 -0.087 0.000 1.175 332 L HN 0.656 nan 8.230 nan 0.000 0.431 333 G N 5.017 113.836 108.800 0.032 0.000 2.356 333 G HA2 0.528 4.488 3.960 0.000 0.000 0.300 333 G HA3 0.528 4.488 3.960 0.000 0.000 0.300 333 G C -0.400 174.386 174.900 -0.189 0.000 1.107 333 G CA -0.409 44.738 45.100 0.078 0.000 0.960 333 G HN 0.382 nan 8.290 nan 0.000 0.418 334 L N 1.874 122.906 121.223 -0.319 0.000 2.334 334 L HA 0.655 4.995 4.340 0.000 0.000 0.272 334 L C 0.438 177.144 176.870 -0.273 0.000 1.020 334 L CA -0.953 53.661 54.840 -0.377 0.000 0.812 334 L CB 2.421 44.099 42.059 -0.635 0.000 1.264 334 L HN 0.565 nan 8.230 nan 0.000 0.439 335 T N -0.917 113.531 114.554 -0.177 0.000 3.064 335 T HA 0.440 4.790 4.350 0.000 0.000 0.367 335 T C -2.656 171.976 174.700 -0.113 0.000 1.202 335 T CA -2.088 59.959 62.100 -0.088 0.000 1.133 335 T CB 0.898 69.774 68.868 0.014 0.000 1.074 335 T HN 0.155 nan 8.240 nan 0.000 0.519 336 P HA 0.194 nan 4.420 nan 0.000 0.268 336 P C -0.125 177.002 177.300 -0.287 0.000 1.205 336 P CA -0.012 62.713 63.100 -0.626 0.000 0.771 336 P CB 0.533 31.329 31.700 -1.507 0.000 0.858 337 D N 3.014 123.159 120.400 -0.424 0.000 2.466 337 D HA 0.222 4.862 4.640 0.000 0.000 0.262 337 D C -2.079 173.785 176.300 -0.727 0.000 1.177 337 D CA -2.145 51.294 54.000 -0.935 0.000 1.035 337 D CB -0.759 39.336 40.800 -1.175 0.000 1.105 337 D HN 0.094 nan 8.370 nan 0.000 0.551 338 P HA -0.040 nan 4.420 nan 0.000 0.230 338 P C 1.047 178.145 177.300 -0.337 0.000 1.158 338 P CA 1.485 64.041 63.100 -0.907 0.000 0.769 338 P CB -0.067 31.162 31.700 -0.786 0.000 0.807 339 T N -5.338 109.049 114.554 -0.279 0.000 3.081 339 T HA 0.243 4.593 4.350 0.000 0.000 0.255 339 T C 1.463 176.182 174.700 0.033 0.000 1.113 339 T CA 0.684 62.734 62.100 -0.084 0.000 1.082 339 T CB -0.764 68.054 68.868 -0.082 0.000 0.939 339 T HN 0.186 nan 8.240 nan 0.000 0.506 340 G N 0.789 109.623 108.800 0.056 0.000 2.131 340 G HA2 -0.104 3.856 3.960 0.000 0.000 0.201 340 G HA3 -0.104 3.856 3.960 0.000 0.000 0.201 340 G C -0.300 174.815 174.900 0.357 0.000 1.000 340 G CA -0.007 45.239 45.100 0.243 0.000 0.680 340 G HN 0.637 nan 8.290 nan 0.000 0.514 341 L N 0.208 121.520 121.223 0.148 0.000 2.350 341 L HA 0.625 4.965 4.340 0.000 0.000 0.260 341 L C 0.437 177.271 176.870 -0.061 0.000 1.015 341 L CA -1.593 53.354 54.840 0.179 0.000 0.821 341 L CB 1.604 43.724 42.059 0.103 0.000 1.370 341 L HN -0.128 nan 8.230 nan 0.000 0.416 342 I N 2.581 123.128 120.570 -0.039 0.000 2.533 342 I HA 0.140 4.310 4.170 0.000 0.000 0.284 342 I C -1.945 174.169 176.117 -0.005 0.000 1.109 342 I CA -1.742 59.516 61.300 -0.070 0.000 1.412 342 I CB 0.387 38.390 38.000 0.004 0.000 1.396 342 I HN 0.205 nan 8.210 nan 0.000 0.543 343 P HA 0.010 nan 4.420 nan 0.000 0.266 343 P C 0.525 177.843 177.300 0.030 0.000 1.193 343 P CA 0.043 63.167 63.100 0.039 0.000 0.770 343 P CB 0.686 32.455 31.700 0.114 0.000 0.836 344 A N 3.422 126.259 122.820 0.029 0.000 1.883 344 A HA -0.147 4.173 4.320 0.000 0.000 0.217 344 A C 2.323 179.915 177.584 0.013 0.000 1.186 344 A CA 2.324 54.373 52.037 0.021 0.000 0.624 344 A CB -1.836 17.176 19.000 0.019 0.000 0.822 344 A HN 0.644 nan 8.150 nan 0.000 0.444 345 G N -0.403 108.405 108.800 0.014 0.000 2.408 345 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 345 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 345 G C 1.063 175.958 174.900 -0.008 0.000 1.150 345 G CA 1.290 46.390 45.100 0.001 0.000 0.776 345 G HN 0.517 nan 8.290 nan 0.000 0.542 346 D N 1.036 121.433 120.400 -0.006 0.000 2.097 346 D HA 0.016 4.656 4.640 0.000 0.000 0.195 346 D C 2.778 179.068 176.300 -0.018 0.000 0.989 346 D CA 1.352 55.340 54.000 -0.021 0.000 0.827 346 D CB -0.336 40.451 40.800 -0.021 0.000 0.966 346 D HN 0.310 nan 8.370 nan 0.000 0.456 347 A N 0.498 123.315 122.820 -0.004 0.000 1.902 347 A HA -0.259 4.061 4.320 0.000 0.000 0.217 347 A C 2.147 179.726 177.584 -0.009 0.000 1.181 347 A CA 1.877 53.914 52.037 0.000 0.000 0.623 347 A CB -0.728 18.281 19.000 0.014 0.000 0.818 347 A HN 0.167 nan 8.150 nan 0.000 0.443 348 Q N -0.182 119.612 119.800 -0.009 0.000 2.084 348 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 348 Q C 2.134 178.121 176.000 -0.022 0.000 0.978 348 Q CA 2.202 57.996 55.803 -0.014 0.000 0.844 348 Q CB -0.305 28.427 28.738 -0.011 0.000 0.898 348 Q HN 0.507 nan 8.270 nan 0.000 0.426 349 R N -0.203 120.284 120.500 -0.023 0.000 2.081 349 R HA -0.016 4.324 4.340 0.000 0.000 0.235 349 R C 2.094 178.372 176.300 -0.036 0.000 1.131 349 R CA 1.515 57.598 56.100 -0.028 0.000 0.960 349 R CB -0.709 29.578 30.300 -0.023 0.000 0.856 349 R HN 0.445 nan 8.270 nan 0.000 0.436 350 L N 0.484 121.685 121.223 -0.037 0.000 2.046 350 L HA -0.170 4.170 4.340 0.000 0.000 0.208 350 L C 2.607 179.447 176.870 -0.049 0.000 1.077 350 L CA 1.942 56.755 54.840 -0.046 0.000 0.747 350 L CB -0.536 41.498 42.059 -0.041 0.000 0.896 350 L HN 0.259 nan 8.230 nan 0.000 0.432 351 K N 0.602 120.979 120.400 -0.039 0.000 2.063 351 K HA -0.148 4.172 4.320 0.000 0.000 0.208 351 K C 0.787 177.356 176.600 -0.053 0.000 1.048 351 K CA 0.962 57.224 56.287 -0.041 0.000 0.928 351 K CB 0.021 32.504 32.500 -0.028 0.000 0.713 351 K HN 0.309 nan 8.250 nan 0.000 0.442 355 D N 1.009 121.347 120.400 -0.103 0.000 2.149 355 D HA -0.039 4.601 4.640 0.000 0.000 0.198 355 D C 2.086 178.304 176.300 -0.136 0.000 0.990 355 D CA 1.507 55.448 54.000 -0.099 0.000 0.839 355 D CB 0.152 40.905 40.800 -0.078 0.000 0.948 355 D HN 0.461 nan 8.370 nan 0.000 0.460 356 E N 0.412 120.514 120.200 -0.163 0.000 2.158 356 E HA -0.017 4.333 4.350 0.000 0.000 0.191 356 E C 2.101 178.522 176.600 -0.298 0.000 0.982 356 E CA 0.377 56.651 56.400 -0.210 0.000 0.823 356 E CB -0.233 29.357 29.700 -0.183 0.000 0.766 356 E HN 0.254 nan 8.360 nan 0.000 0.468 357 I N 0.839 121.228 120.570 -0.302 0.000 2.226 357 I HA -0.275 3.895 4.170 0.000 0.000 0.245 357 I C 1.847 177.831 176.117 -0.222 0.000 1.100 357 I CA 0.952 62.056 61.300 -0.328 0.000 1.374 357 I CB -0.349 37.408 38.000 -0.404 0.000 1.057 357 I HN 0.144 nan 8.210 nan 0.000 0.413 358 N N 0.702 119.302 118.700 -0.167 0.000 2.120 358 N HA -0.196 4.544 4.740 0.000 0.000 0.188 358 N C 1.901 177.319 175.510 -0.153 0.000 1.024 358 N CA 1.130 54.113 53.050 -0.111 0.000 0.852 358 N CB -0.438 38.004 38.487 -0.076 0.000 1.003 358 N HN 0.320 nan 8.380 nan 0.000 0.424 359 R N 1.203 121.585 120.500 -0.197 0.000 2.091 359 R HA -0.008 4.332 4.340 0.000 0.000 0.238 359 R C 2.067 178.178 176.300 -0.314 0.000 1.136 359 R CA 1.249 57.225 56.100 -0.205 0.000 0.959 359 R CB 0.088 30.273 30.300 -0.191 0.000 0.856 359 R HN 0.216 nan 8.270 nan 0.000 0.437 360 R N -1.209 118.949 120.500 -0.569 0.000 2.073 360 R HA -0.056 4.285 4.340 0.000 0.000 0.229 360 R C 1.158 176.833 176.300 -1.041 0.000 1.120 360 R CA 1.195 56.684 56.100 -1.018 0.000 0.967 360 R CB 0.068 29.249 30.300 -1.865 0.000 0.862 360 R HN 0.243 nan 8.270 nan 0.000 0.436 361 F N -0.768 118.965 119.950 -0.361 0.000 2.746 361 F HA 0.175 4.702 4.527 -0.000 0.000 0.320 361 F C 1.897 177.660 175.800 -0.060 0.000 1.097 361 F CA -0.322 57.403 58.000 -0.459 0.000 1.195 361 F CB 0.199 38.919 39.000 -0.467 0.000 1.056 361 F HN -0.083 nan 8.300 nan 0.000 0.562 362 S N -1.292 114.469 115.700 0.103 0.000 2.414 362 S HA 0.042 4.512 4.470 0.000 0.000 0.227 362 S C 0.843 175.537 174.600 0.156 0.000 1.022 362 S CA 0.464 58.734 58.200 0.118 0.000 0.958 362 S CB -0.273 62.951 63.200 0.041 0.000 0.797 362 S HN 0.041 nan 8.310 nan 0.000 0.493 363 S N 3.793 119.599 115.700 0.177 0.000 2.532 363 S HA 0.501 4.971 4.470 0.000 0.000 0.256 363 S C -2.674 171.990 174.600 0.105 0.000 1.298 363 S CA -1.121 57.148 58.200 0.115 0.000 1.166 363 S CB 1.449 64.679 63.200 0.050 0.000 1.022 363 S HN 0.425 nan 8.310 nan 0.000 0.480 364 P HA 0.362 nan 4.420 nan 0.000 0.274 364 P C 0.752 177.891 177.300 -0.268 0.000 1.237 364 P CA -0.614 62.197 63.100 -0.482 0.000 0.793 364 P CB 0.830 32.135 31.700 -0.657 0.000 0.977 365 I N -0.062 120.333 120.570 -0.292 0.000 2.226 365 I HA -0.108 4.062 4.170 0.000 0.000 0.245 365 I C 1.211 177.235 176.117 -0.155 0.000 1.100 365 I CA 1.658 62.863 61.300 -0.158 0.000 1.374 365 I CB -0.279 37.649 38.000 -0.120 0.000 1.057 365 I HN 0.421 nan 8.210 nan 0.000 0.413 366 A N 0.096 122.783 122.820 -0.222 0.000 2.604 366 A HA 0.745 5.065 4.320 0.000 0.000 0.295 366 A C -0.791 176.654 177.584 -0.231 0.000 1.067 366 A CA -0.580 51.352 52.037 -0.175 0.000 0.683 366 A CB 1.680 20.601 19.000 -0.132 0.000 1.281 366 A HN 0.116 nan 8.150 nan 0.000 0.407 367 R N 1.065 121.472 120.500 -0.155 0.000 2.698 367 R HA 0.836 5.176 4.340 0.000 0.000 0.275 367 R C -2.004 174.260 176.300 -0.061 0.000 1.001 367 R CA -0.491 55.529 56.100 -0.133 0.000 0.896 367 R CB 1.680 31.928 30.300 -0.086 0.000 1.218 367 R HN 0.899 nan 8.270 nan 0.000 0.462 368 I N 1.518 122.078 120.570 -0.016 0.000 3.006 368 I HA 0.468 4.638 4.170 0.000 0.000 0.306 368 I C -1.376 174.792 176.117 0.086 0.000 1.250 368 I CA -0.433 60.896 61.300 0.049 0.000 0.996 368 I CB 2.568 40.620 38.000 0.088 0.000 1.261 368 I HN 0.924 nan 8.210 nan 0.000 0.442 369 S N 3.339 119.081 115.700 0.070 0.000 2.618 369 S HA 1.041 5.511 4.470 0.000 0.000 0.277 369 S C -0.648 173.980 174.600 0.047 0.000 1.138 369 S CA -0.225 58.012 58.200 0.061 0.000 0.844 369 S CB 2.115 65.339 63.200 0.041 0.000 1.127 369 S HN 1.334 nan 8.310 nan 0.000 0.474 370 G N 0.097 108.917 108.800 0.033 0.000 2.340 370 G HA2 0.376 4.336 3.960 0.000 0.000 0.298 370 G HA3 0.376 4.336 3.960 0.000 0.000 0.298 370 G C -2.071 172.835 174.900 0.010 0.000 1.498 370 G CA -0.902 44.211 45.100 0.021 0.000 0.847 370 G HN 0.705 nan 8.290 nan 0.000 0.594 371 Q N 0.844 120.648 119.800 0.007 0.000 2.673 371 Q HA 0.407 4.747 4.340 0.000 0.000 0.224 371 Q C -0.238 175.761 176.000 -0.002 0.000 1.226 371 Q CA 0.140 55.944 55.803 0.002 0.000 1.019 371 Q CB 0.646 29.387 28.738 0.004 0.000 1.312 371 Q HN 0.376 nan 8.270 nan 0.000 0.566 372 K N 0.361 120.756 120.400 -0.009 0.000 2.536 372 K HA 0.328 4.648 4.320 0.000 0.000 0.269 372 K C -0.093 176.490 176.600 -0.029 0.000 0.965 372 K CA -0.810 55.468 56.287 -0.015 0.000 0.860 372 K CB 1.726 34.218 32.500 -0.013 0.000 1.423 372 K HN 0.054 nan 8.250 nan 0.000 0.438 373 K N 0.106 120.487 120.400 -0.031 0.000 2.426 373 K HA 0.093 4.413 4.320 0.000 0.000 0.193 373 K C 0.303 176.862 176.600 -0.067 0.000 1.028 373 K CA 0.284 56.547 56.287 -0.040 0.000 1.047 373 K CB 0.655 33.138 32.500 -0.029 0.000 0.821 373 K HN 0.287 nan 8.250 nan 0.000 0.513 374 S N 0.715 116.374 115.700 -0.069 0.000 2.575 374 S HA 0.539 5.009 4.470 0.000 0.000 0.278 374 S C -1.557 173.001 174.600 -0.070 0.000 1.139 374 S CA -0.796 57.347 58.200 -0.095 0.000 0.954 374 S CB 0.738 63.885 63.200 -0.088 0.000 1.054 374 S HN 0.071 nan 8.310 nan 0.000 0.483 375 L N 3.583 124.752 121.223 -0.090 0.000 2.436 375 L HA 0.543 4.883 4.340 0.000 0.000 0.268 375 L C -0.590 176.342 176.870 0.105 0.000 0.974 375 L CA -0.597 54.253 54.840 0.017 0.000 0.826 375 L CB 2.608 44.703 42.059 0.061 0.000 1.291 375 L HN 0.547 nan 8.230 nan 0.000 0.406 376 T N 3.640 118.286 114.554 0.153 0.000 2.797 376 T HA 0.487 4.837 4.350 0.000 0.000 0.279 376 T C -0.676 174.161 174.700 0.228 0.000 0.991 376 T CA -0.383 61.847 62.100 0.217 0.000 0.979 376 T CB 1.781 70.759 68.868 0.184 0.000 0.943 376 T HN 0.141 nan 8.240 nan 0.000 0.444 377 L N 3.838 125.211 121.223 0.249 0.000 2.277 377 L HA 0.567 4.907 4.340 0.000 0.000 0.284 377 L C 0.336 177.263 176.870 0.096 0.000 1.028 377 L CA -0.425 54.474 54.840 0.097 0.000 0.835 377 L CB -0.053 41.954 42.059 -0.086 0.000 1.215 377 L HN 0.743 nan 8.230 nan 0.000 0.425 378 K N 4.795 125.236 120.400 0.068 0.000 2.297 378 K HA 0.389 4.709 4.320 0.000 0.000 0.286 378 K C 0.665 177.273 176.600 0.013 0.000 1.053 378 K CA -0.133 56.185 56.287 0.052 0.000 0.940 378 K CB 0.152 32.679 32.500 0.045 0.000 1.019 378 K HN 0.783 nan 8.250 nan 0.000 0.475 379 L N 1.113 122.340 121.223 0.007 0.000 2.270 379 L HA 0.145 4.486 4.340 0.000 0.000 0.210 379 L C 2.050 178.910 176.870 -0.016 0.000 1.104 379 L CA 1.328 56.161 54.840 -0.012 0.000 0.804 379 L CB 0.087 42.143 42.059 -0.005 0.000 0.937 379 L HN 1.106 nan 8.230 nan 0.000 0.450 380 G N 0.701 109.495 108.800 -0.010 0.000 2.349 380 G HA2 -0.233 3.727 3.960 0.000 0.000 0.213 380 G HA3 -0.233 3.727 3.960 0.000 0.000 0.213 380 G C 0.256 175.149 174.900 -0.012 0.000 1.044 380 G CA 0.196 45.289 45.100 -0.011 0.000 0.633 380 G HN 0.439 nan 8.290 nan 0.000 0.506 381 K N 0.116 120.509 120.400 -0.013 0.000 2.597 381 K HA 0.635 4.955 4.320 0.000 0.000 0.282 381 K C -0.948 175.644 176.600 -0.013 0.000 0.975 381 K CA -0.824 55.455 56.287 -0.013 0.000 0.867 381 K CB 1.712 34.206 32.500 -0.011 0.000 1.465 381 K HN 0.165 nan 8.250 nan 0.000 0.417 382 E N 1.921 122.112 120.200 -0.016 0.000 2.366 382 E HA -0.021 4.329 4.350 0.000 0.000 0.266 382 E C -0.997 175.601 176.600 -0.004 0.000 1.015 382 E CA 0.410 56.802 56.400 -0.014 0.000 0.906 382 E CB 0.566 30.254 29.700 -0.019 0.000 0.979 382 E HN 0.552 nan 8.360 nan 0.000 0.443 383 Q N 1.676 121.479 119.800 0.005 0.000 2.687 383 Q HA 0.307 4.647 4.340 0.000 0.000 0.295 383 Q C -1.264 174.755 176.000 0.030 0.000 0.920 383 Q CA -1.006 54.805 55.803 0.013 0.000 0.766 383 Q CB 1.020 29.764 28.738 0.009 0.000 1.467 383 Q HN 0.348 nan 8.270 nan 0.000 0.415 384 S N 0.196 115.916 115.700 0.034 0.000 2.565 384 S HA 0.587 5.057 4.470 0.000 0.000 0.276 384 S C -0.370 174.273 174.600 0.072 0.000 1.326 384 S CA -0.098 58.133 58.200 0.052 0.000 1.045 384 S CB 0.540 63.763 63.200 0.039 0.000 0.918 384 S HN 0.767 nan 8.310 nan 0.000 0.505 385 V N 3.170 123.152 119.914 0.113 0.000 2.808 385 V HA 0.649 4.769 4.120 0.000 0.000 0.308 385 V C -0.289 175.870 176.094 0.108 0.000 1.099 385 V CA -0.803 61.586 62.300 0.148 0.000 0.920 385 V CB 1.873 33.832 31.823 0.228 0.000 1.014 385 V HN 0.918 nan 8.190 nan 0.000 0.425 386 N N 1.460 120.086 118.700 -0.123 0.000 2.082 386 N HA 0.229 4.969 4.740 0.000 0.000 0.228 386 N C -0.887 173.905 175.510 -1.195 0.000 1.341 386 N CA -0.005 52.645 53.050 -0.666 0.000 0.873 386 N CB 0.678 38.965 38.487 -0.333 0.000 1.137 386 N HN 0.745 nan 8.380 nan 0.000 0.505 387 Y N 0.583 120.528 120.300 -0.591 0.000 2.562 387 Y HA 0.568 5.118 4.550 -0.000 0.000 0.345 387 Y C -0.263 175.777 175.900 0.232 0.000 1.045 387 Y CA -1.011 56.947 58.100 -0.237 0.000 1.028 387 Y CB 2.051 40.562 38.460 0.084 0.000 1.297 387 Y HN 0.283 nan 8.280 nan 0.000 0.463 388 C N 1.524 121.163 119.300 0.565 0.000 2.994 388 C HA 0.903 5.363 4.460 0.000 0.000 0.304 388 C C -1.091 174.128 174.990 0.383 0.000 1.273 388 C CA -1.068 58.255 59.018 0.509 0.000 1.537 388 C CB 0.871 28.928 27.740 0.527 0.000 2.001 388 C HN 0.763 nan 8.230 nan 0.000 0.471 389 I N 1.812 122.580 120.570 0.330 0.000 2.545 389 I HA 0.600 4.770 4.170 0.000 0.000 0.292 389 I C -0.662 175.571 176.117 0.195 0.000 1.040 389 I CA -0.692 60.710 61.300 0.170 0.000 1.068 389 I CB 1.801 39.865 38.000 0.108 0.000 1.251 389 I HN 0.628 nan 8.210 nan 0.000 0.424 390 I N 5.343 125.959 120.570 0.077 0.000 2.545 390 I HA 0.440 4.610 4.170 0.000 0.000 0.292 390 I C -0.925 175.156 176.117 -0.061 0.000 1.040 390 I CA -0.592 60.725 61.300 0.030 0.000 1.068 390 I CB 2.103 40.021 38.000 -0.137 0.000 1.251 390 I HN 0.474 nan 8.210 nan 0.000 0.424 391 Q N 4.754 124.517 119.800 -0.060 0.000 2.305 391 Q HA 0.434 4.774 4.340 0.000 0.000 0.271 391 Q C -1.350 174.607 176.000 -0.072 0.000 1.046 391 Q CA -0.788 54.945 55.803 -0.117 0.000 0.798 391 Q CB 3.293 31.924 28.738 -0.179 0.000 1.286 391 Q HN 0.546 nan 8.270 nan 0.000 0.435 392 E N 1.185 121.351 120.200 -0.055 0.000 2.283 392 E HA 0.162 4.512 4.350 0.000 0.000 0.267 392 E C -0.405 176.195 176.600 0.001 0.000 1.045 392 E CA -0.725 55.669 56.400 -0.011 0.000 0.884 392 E CB 0.803 30.520 29.700 0.029 0.000 1.106 392 E HN 0.276 nan 8.360 nan 0.000 0.408 393 N N 2.392 121.099 118.700 0.012 0.000 2.466 393 N HA -0.016 4.724 4.740 0.000 0.000 0.263 393 N C 0.380 175.898 175.510 0.013 0.000 1.178 393 N CA 0.075 53.136 53.050 0.019 0.000 0.983 393 N CB 0.164 38.657 38.487 0.011 0.000 1.331 393 N HN 0.468 nan 8.380 nan 0.000 0.500 394 I N 3.946 124.532 120.570 0.027 0.000 2.423 394 I HA -0.256 3.914 4.170 0.000 0.000 0.254 394 I C 2.127 178.164 176.117 -0.133 0.000 1.151 394 I CA 1.305 62.590 61.300 -0.025 0.000 1.421 394 I CB -0.033 37.914 38.000 -0.088 0.000 1.079 394 I HN 0.608 nan 8.210 nan 0.000 0.431 395 K N -0.500 119.840 120.400 -0.099 0.000 2.211 395 K HA -0.146 4.174 4.320 0.000 0.000 0.204 395 K C 1.138 177.639 176.600 -0.166 0.000 1.047 395 K CA 1.656 57.855 56.287 -0.148 0.000 0.935 395 K CB -0.501 31.954 32.500 -0.074 0.000 0.728 395 K HN 0.282 nan 8.250 nan 0.000 0.452 396 N N 1.035 119.674 118.700 -0.101 0.000 2.322 396 N HA 0.114 4.854 4.740 0.000 0.000 0.194 396 N C 0.376 175.854 175.510 -0.053 0.000 1.126 396 N CA 0.910 53.917 53.050 -0.072 0.000 0.845 396 N CB 0.962 39.431 38.487 -0.030 0.000 0.976 396 N HN 0.512 nan 8.380 nan 0.000 0.475 397 G N 0.885 109.635 108.800 -0.083 0.000 2.685 397 G HA2 -0.202 3.758 3.960 0.000 0.000 0.387 397 G HA3 -0.202 3.758 3.960 0.000 0.000 0.387 397 G C -1.050 173.991 174.900 0.235 0.000 1.324 397 G CA -0.835 44.304 45.100 0.065 0.000 0.878 397 G HN 0.231 nan 8.290 nan 0.000 0.527 398 E N 0.490 120.919 120.200 0.382 0.000 1.986 398 E HA 0.360 4.710 4.350 0.000 0.000 0.264 398 E C 1.454 178.198 176.600 0.240 0.000 1.023 398 E CA -0.456 56.148 56.400 0.340 0.000 0.834 398 E CB 0.722 30.687 29.700 0.441 0.000 1.111 398 E HN 0.482 nan 8.360 nan 0.000 0.417 399 R N 1.923 122.526 120.500 0.173 0.000 2.112 399 R HA 0.176 4.516 4.340 0.000 0.000 0.216 399 R C 0.610 176.987 176.300 0.128 0.000 1.080 399 R CA 0.294 56.464 56.100 0.117 0.000 0.996 399 R CB 0.182 30.527 30.300 0.074 0.000 0.902 399 R HN 0.398 nan 8.270 nan 0.000 0.449 400 I N 1.982 122.647 120.570 0.157 0.000 2.618 400 I HA -0.043 4.127 4.170 0.000 0.000 0.284 400 I C 1.256 177.552 176.117 0.298 0.000 1.146 400 I CA 0.289 61.697 61.300 0.181 0.000 1.425 400 I CB 0.703 38.790 38.000 0.146 0.000 1.383 400 I HN 0.089 nan 8.210 nan 0.000 0.562 401 R N 3.668 124.318 120.500 0.249 0.000 2.310 401 R HA 0.249 4.589 4.340 0.000 0.000 0.199 401 R C 0.037 176.495 176.300 0.263 0.000 0.891 401 R CA 0.252 56.526 56.100 0.290 0.000 1.060 401 R CB 0.510 30.878 30.300 0.114 0.000 1.188 401 R HN 0.643 nan 8.270 nan 0.000 0.607 402 Q N -0.032 119.882 119.800 0.190 0.000 2.284 402 Q HA 0.358 4.698 4.340 0.000 0.000 0.269 402 Q C -1.870 174.213 176.000 0.138 0.000 1.026 402 Q CA -0.823 55.044 55.803 0.107 0.000 0.831 402 Q CB 2.067 30.831 28.738 0.042 0.000 1.322 402 Q HN 0.068 nan 8.270 nan 0.000 0.419 403 Y N 0.255 120.569 120.300 0.023 0.000 2.625 403 Y HA 0.747 5.297 4.550 -0.000 0.000 0.338 403 Y C -1.738 174.140 175.900 -0.038 0.000 1.123 403 Y CA -0.939 57.145 58.100 -0.026 0.000 1.046 403 Y CB 1.548 39.983 38.460 -0.042 0.000 1.299 403 Y HN 0.511 nan 8.280 nan 0.000 0.464 404 Q N 1.976 121.818 119.800 0.070 0.000 2.421 404 Q HA 0.717 5.057 4.340 0.000 0.000 0.280 404 Q C -1.563 174.473 176.000 0.060 0.000 1.085 404 Q CA -0.653 55.144 55.803 -0.010 0.000 0.807 404 Q CB 3.358 32.055 28.738 -0.068 0.000 1.405 404 Q HN 0.761 nan 8.270 nan 0.000 0.419 405 I N 1.055 121.644 120.570 0.032 0.000 2.465 405 I HA 0.420 4.590 4.170 0.000 0.000 0.291 405 I C -0.441 175.655 176.117 -0.035 0.000 1.014 405 I CA -0.598 60.710 61.300 0.014 0.000 1.093 405 I CB 1.897 39.945 38.000 0.080 0.000 1.267 405 I HN 0.512 nan 8.210 nan 0.000 0.431 406 E N 4.044 124.247 120.200 0.005 0.000 2.263 406 E HA 0.804 5.154 4.350 0.000 0.000 0.264 406 E C -1.009 175.777 176.600 0.310 0.000 0.923 406 E CA -0.980 55.481 56.400 0.102 0.000 0.802 406 E CB 2.613 32.347 29.700 0.058 0.000 1.228 406 E HN 0.648 nan 8.360 nan 0.000 0.417 407 A N 1.846 124.870 122.820 0.340 0.000 2.365 407 A HA 0.435 4.755 4.320 0.000 0.000 0.318 407 A C -0.851 176.840 177.584 0.179 0.000 1.091 407 A CA -0.690 51.521 52.037 0.290 0.000 0.763 407 A CB 1.102 20.173 19.000 0.119 0.000 1.248 407 A HN 0.503 nan 8.150 nan 0.000 0.442 408 K N 2.325 122.612 120.400 -0.188 0.000 2.263 408 K HA 0.503 4.823 4.320 0.000 0.000 0.282 408 K C -1.369 175.064 176.600 -0.278 0.000 1.089 408 K CA -0.121 55.789 56.287 -0.627 0.000 0.907 408 K CB 0.415 32.207 32.500 -1.179 0.000 1.148 408 K HN 0.416 nan 8.250 nan 0.000 0.470 409 V N 5.309 125.113 119.914 -0.185 0.000 2.409 409 V HA 0.158 4.278 4.120 0.000 0.000 0.291 409 V C -0.278 175.756 176.094 -0.101 0.000 1.020 409 V CA -1.034 61.209 62.300 -0.095 0.000 0.848 409 V CB 1.279 33.083 31.823 -0.032 0.000 0.990 409 V HN 0.972 nan 8.190 nan 0.000 0.430 410 N N 4.156 122.803 118.700 -0.088 0.000 2.714 410 N HA -0.220 4.520 4.740 0.000 0.000 0.252 410 N C 1.232 176.681 175.510 -0.102 0.000 1.014 410 N CA 1.442 54.447 53.050 -0.076 0.000 0.735 410 N CB -1.030 37.429 38.487 -0.047 0.000 0.924 410 N HN 1.532 nan 8.380 nan 0.000 0.540 411 G N -2.246 106.461 108.800 -0.156 0.000 2.184 411 G HA2 -0.348 3.612 3.960 0.000 0.000 0.264 411 G HA3 -0.348 3.612 3.960 0.000 0.000 0.264 411 G C -0.097 174.663 174.900 -0.235 0.000 0.975 411 G CA 1.011 45.998 45.100 -0.189 0.000 0.642 411 G HN 0.801 nan 8.290 nan 0.000 0.536 412 K N -0.527 119.740 120.400 -0.221 0.000 2.324 412 K HA 0.575 4.895 4.320 0.000 0.000 0.253 412 K C -0.419 176.076 176.600 -0.174 0.000 0.932 412 K CA -0.901 55.286 56.287 -0.167 0.000 0.799 412 K CB 0.695 33.167 32.500 -0.048 0.000 1.154 412 K HN 0.452 nan 8.250 nan 0.000 0.425 413 W N 3.227 124.530 121.300 0.004 0.000 2.216 413 W HA 0.277 4.937 4.660 0.000 0.000 0.326 413 W C 0.902 177.417 176.519 -0.006 0.000 1.319 413 W CA 0.051 57.397 57.345 0.001 0.000 1.213 413 W CB 0.683 30.145 29.460 0.002 0.000 1.171 413 W HN 0.683 nan 8.180 nan 0.000 0.557 414 Q N 1.045 120.998 119.800 0.255 0.000 2.359 414 Q HA 0.538 4.878 4.340 0.000 0.000 0.274 414 Q C -0.898 175.161 176.000 0.099 0.000 1.074 414 Q CA -1.040 54.841 55.803 0.130 0.000 0.810 414 Q CB 1.713 30.492 28.738 0.069 0.000 1.342 414 Q HN 0.207 nan 8.270 nan 0.000 0.427 415 T N 1.945 116.523 114.554 0.039 0.000 2.794 415 T HA 0.219 4.569 4.350 0.000 0.000 0.296 415 T C 1.061 175.722 174.700 -0.065 0.000 0.949 415 T CA -0.182 61.909 62.100 -0.015 0.000 1.101 415 T CB 1.103 69.955 68.868 -0.027 0.000 0.905 415 T HN 0.587 nan 8.240 nan 0.000 0.516 416 V N -0.075 119.744 119.914 -0.158 0.000 3.431 416 V HA 0.336 4.456 4.120 0.000 0.000 0.253 416 V C 0.737 176.680 176.094 -0.253 0.000 1.184 416 V CA -0.054 62.068 62.300 -0.297 0.000 1.104 416 V CB -0.777 30.614 31.823 -0.719 0.000 0.799 416 V HN 1.021 nan 8.190 nan 0.000 0.462 417 C N -1.168 118.024 119.300 -0.180 0.000 3.312 417 C HA 0.769 5.229 4.460 0.000 0.000 0.332 417 C C -1.170 173.763 174.990 -0.095 0.000 1.340 417 C CA -1.085 57.880 59.018 -0.087 0.000 1.265 417 C CB 1.348 29.082 27.740 -0.009 0.000 1.563 417 C HN 0.428 nan 8.230 nan 0.000 0.471 418 K N 0.577 120.889 120.400 -0.147 0.000 2.498 418 K HA 0.778 5.098 4.320 0.000 0.000 0.254 418 K C -0.206 176.138 176.600 -0.427 0.000 0.933 418 K CA -0.074 56.039 56.287 -0.291 0.000 0.806 418 K CB 2.683 35.075 32.500 -0.180 0.000 1.301 418 K HN 1.286 nan 8.250 nan 0.000 0.432 419 G N 0.973 109.224 108.800 -0.915 0.000 2.782 419 G HA2 0.391 4.351 3.960 0.000 0.000 0.304 419 G HA3 0.391 4.351 3.960 0.000 0.000 0.304 419 G C -0.707 173.930 174.900 -0.438 0.000 1.315 419 G CA -0.331 44.378 45.100 -0.651 0.000 0.791 419 G HN 0.579 nan 8.290 nan 0.000 0.519 420 E N -0.922 119.331 120.200 0.089 0.000 3.161 420 E HA 0.195 4.545 4.350 0.000 0.000 0.197 420 E C 0.825 177.569 176.600 0.241 0.000 1.204 420 E CA 0.105 56.603 56.400 0.163 0.000 1.180 420 E CB 0.281 30.032 29.700 0.084 0.000 2.346 420 E HN 0.521 nan 8.360 nan 0.000 0.537 421 S N 0.660 116.187 115.700 -0.288 0.000 2.564 421 S HA 0.248 4.718 4.470 0.000 0.000 0.278 421 S C 0.610 175.222 174.600 0.020 0.000 1.333 421 S CA -0.643 57.237 58.200 -0.534 0.000 1.048 421 S CB 1.711 63.987 63.200 -1.540 0.000 0.900 421 S HN 0.118 nan 8.310 nan 0.000 0.505 422 V N 2.523 122.454 119.914 0.028 0.000 3.264 422 V HA 0.508 4.628 4.120 0.000 0.000 0.217 422 V C 1.711 177.822 176.094 0.027 0.000 1.236 422 V CA 0.807 63.116 62.300 0.015 0.000 1.287 422 V CB -1.166 30.610 31.823 -0.078 0.000 1.241 422 V HN 1.408 nan 8.190 nan 0.000 0.518 423 G N 0.332 109.177 108.800 0.076 0.000 2.547 423 G HA2 -0.444 3.516 3.960 0.000 0.000 0.271 423 G HA3 -0.444 3.516 3.960 0.000 0.000 0.271 423 G C 0.624 175.577 174.900 0.089 0.000 1.209 423 G CA 1.349 46.524 45.100 0.125 0.000 0.959 423 G HN 0.761 nan 8.290 nan 0.000 0.563 424 H N 1.209 120.310 119.070 0.051 0.000 2.387 424 H HA 0.208 4.764 4.556 0.000 0.000 0.299 424 H C 1.105 176.442 175.328 0.016 0.000 1.090 424 H CA 2.380 58.448 56.048 0.034 0.000 1.332 424 H CB 0.041 29.860 29.762 0.095 0.000 1.386 424 H HN 0.687 nan 8.280 nan 0.000 0.516 425 K N -0.664 119.683 120.400 -0.089 0.000 2.570 425 K HA 0.310 4.630 4.320 0.000 0.000 0.256 425 K C -1.819 174.732 176.600 -0.082 0.000 0.939 425 K CA -0.941 55.251 56.287 -0.159 0.000 0.833 425 K CB 1.497 33.892 32.500 -0.175 0.000 1.318 425 K HN 0.111 nan 8.250 nan 0.000 0.433 426 R N 4.486 124.931 120.500 -0.092 0.000 2.480 426 R HA 0.533 4.873 4.340 0.000 0.000 0.306 426 R C -1.404 174.848 176.300 -0.079 0.000 0.958 426 R CA -0.389 55.672 56.100 -0.064 0.000 0.861 426 R CB 0.978 31.247 30.300 -0.051 0.000 1.171 426 R HN 0.593 nan 8.270 nan 0.000 0.445 427 I N 3.669 124.182 120.570 -0.095 0.000 2.362 427 I HA 0.341 4.511 4.170 0.000 0.000 0.289 427 I C -0.187 175.953 176.117 0.039 0.000 0.994 427 I CA -0.652 60.605 61.300 -0.071 0.000 1.158 427 I CB 1.770 39.654 38.000 -0.194 0.000 1.315 427 I HN 0.394 nan 8.210 nan 0.000 0.451 428 E N 6.560 126.855 120.200 0.160 0.000 2.158 428 E HA 0.352 4.702 4.350 0.000 0.000 0.271 428 E C -0.901 175.792 176.600 0.154 0.000 0.911 428 E CA -0.646 55.873 56.400 0.200 0.000 0.767 428 E CB 2.761 32.661 29.700 0.333 0.000 1.120 428 E HN 0.408 nan 8.360 nan 0.000 0.405 429 K N 3.845 124.202 120.400 -0.071 0.000 2.292 429 K HA 0.501 4.821 4.320 0.000 0.000 0.257 429 K C -1.184 175.276 176.600 -0.233 0.000 0.940 429 K CA -0.498 55.451 56.287 -0.564 0.000 0.811 429 K CB 0.690 32.802 32.500 -0.646 0.000 1.120 429 K HN 0.346 nan 8.250 nan 0.000 0.428 430 F N -0.408 119.417 119.950 -0.209 0.000 2.662 430 F HA 0.415 4.941 4.527 -0.000 0.000 0.312 430 F C -0.510 175.240 175.800 -0.083 0.000 1.113 430 F CA -1.372 56.569 58.000 -0.098 0.000 0.951 430 F CB 0.607 39.590 39.000 -0.029 0.000 1.344 430 F HN 0.379 nan 8.300 nan 0.000 0.462 431 E N 3.157 123.459 120.200 0.169 0.000 2.452 431 E HA 0.105 4.455 4.350 0.000 0.000 0.261 431 E C -2.271 174.426 176.600 0.161 0.000 0.987 431 E CA -1.378 55.079 56.400 0.095 0.000 0.926 431 E CB 0.082 29.834 29.700 0.087 0.000 0.934 431 E HN 0.294 nan 8.360 nan 0.000 0.452 432 P HA -0.016 nan 4.420 nan 0.000 0.271 432 P C -0.653 176.729 177.300 0.136 0.000 1.216 432 P CA -0.009 63.145 63.100 0.090 0.000 0.776 432 P CB 0.724 32.444 31.700 0.033 0.000 0.881 433 V N -0.718 119.303 119.914 0.178 0.000 2.914 433 V HA 0.515 4.635 4.120 0.000 0.000 0.314 433 V C -0.279 175.874 176.094 0.099 0.000 1.084 433 V CA -0.943 61.436 62.300 0.132 0.000 0.963 433 V CB 2.501 34.410 31.823 0.143 0.000 1.025 433 V HN 0.261 nan 8.190 nan 0.000 0.432 434 E N 2.463 122.698 120.200 0.058 0.000 2.001 434 E HA 0.684 5.034 4.350 0.000 0.000 0.279 434 E C -0.086 176.526 176.600 0.019 0.000 1.045 434 E CA 0.099 56.520 56.400 0.035 0.000 0.833 434 E CB 1.427 31.138 29.700 0.017 0.000 1.077 434 E HN 1.050 nan 8.360 nan 0.000 0.397 435 A N 1.642 124.477 122.820 0.026 0.000 2.423 435 A HA 0.559 4.879 4.320 0.000 0.000 0.304 435 A C 0.810 178.384 177.584 -0.017 0.000 1.104 435 A CA -0.523 51.515 52.037 0.001 0.000 0.757 435 A CB 1.198 20.228 19.000 0.050 0.000 1.313 435 A HN 0.468 nan 8.150 nan 0.000 0.423 436 T N -2.361 112.156 114.554 -0.062 0.000 3.001 436 T HA 0.595 4.945 4.350 0.000 0.000 0.251 436 T C 0.411 175.089 174.700 -0.036 0.000 1.040 436 T CA 0.795 62.861 62.100 -0.057 0.000 0.985 436 T CB 0.043 68.859 68.868 -0.087 0.000 1.011 436 T HN 1.996 nan 8.240 nan 0.000 0.509 437 A N 0.536 123.339 122.820 -0.029 0.000 2.608 437 A HA 0.740 5.060 4.320 0.000 0.000 0.292 437 A C -1.941 175.783 177.584 0.234 0.000 1.066 437 A CA -0.930 51.159 52.037 0.088 0.000 0.676 437 A CB 0.993 20.060 19.000 0.112 0.000 1.277 437 A HN 0.313 nan 8.150 nan 0.000 0.413 438 L N 0.596 122.025 121.223 0.344 0.000 2.370 438 L HA 0.771 5.111 4.340 0.000 0.000 0.266 438 L C -0.088 177.084 176.870 0.503 0.000 1.002 438 L CA -0.666 54.437 54.840 0.437 0.000 0.818 438 L CB 2.370 44.607 42.059 0.297 0.000 1.325 438 L HN 0.862 nan 8.230 nan 0.000 0.418 439 R N 2.407 123.113 120.500 0.345 0.000 2.538 439 R HA 0.543 4.883 4.340 0.000 0.000 0.292 439 R C -1.787 174.450 176.300 -0.104 0.000 1.008 439 R CA -0.746 55.377 56.100 0.040 0.000 0.896 439 R CB 1.926 31.917 30.300 -0.514 0.000 1.187 439 R HN 0.458 nan 8.270 nan 0.000 0.440 440 L N 3.453 124.476 121.223 -0.333 0.000 2.275 440 L HA 0.506 4.846 4.340 0.000 0.000 0.288 440 L C -1.141 175.544 176.870 -0.308 0.000 1.046 440 L CA 0.457 54.975 54.840 -0.537 0.000 0.805 440 L CB 1.917 43.253 42.059 -1.204 0.000 1.193 440 L HN 0.636 nan 8.230 nan 0.000 0.426 441 T N 4.713 119.153 114.554 -0.191 0.000 2.812 441 T HA 0.470 4.820 4.350 0.000 0.000 0.282 441 T C -0.668 174.005 174.700 -0.045 0.000 0.990 441 T CA -0.388 61.635 62.100 -0.128 0.000 0.960 441 T CB 1.448 70.238 68.868 -0.129 0.000 0.948 441 T HN 0.321 nan 8.240 nan 0.000 0.438 442 V N 4.071 123.963 119.914 -0.037 0.000 2.320 442 V HA 0.191 4.311 4.120 0.000 0.000 0.265 442 V C 1.417 177.519 176.094 0.012 0.000 1.048 442 V CA -0.253 62.061 62.300 0.024 0.000 0.865 442 V CB 0.709 32.538 31.823 0.011 0.000 1.043 442 V HN 1.118 nan 8.190 nan 0.000 0.474 443 S N 2.590 118.302 115.700 0.021 0.000 2.470 443 S HA 0.118 4.588 4.470 0.000 0.000 0.225 443 S C 0.518 175.125 174.600 0.010 0.000 1.006 443 S CA 0.136 58.337 58.200 0.001 0.000 0.934 443 S CB 0.239 63.432 63.200 -0.012 0.000 0.778 443 S HN 0.767 nan 8.310 nan 0.000 0.517 444 E N 0.864 121.083 120.200 0.033 0.000 2.278 444 E HA 0.512 4.862 4.350 0.000 0.000 0.272 444 E C -1.508 175.123 176.600 0.052 0.000 0.890 444 E CA -0.488 55.931 56.400 0.032 0.000 0.770 444 E CB 1.860 31.578 29.700 0.031 0.000 1.212 444 E HN 0.395 nan 8.360 nan 0.000 0.415 445 S N 3.106 118.827 115.700 0.034 0.000 2.570 445 S HA 0.393 4.863 4.470 0.000 0.000 0.270 445 S C 0.486 175.098 174.600 0.021 0.000 1.149 445 S CA -0.853 57.373 58.200 0.042 0.000 0.837 445 S CB 0.716 63.939 63.200 0.040 0.000 1.124 445 S HN 0.648 nan 8.310 nan 0.000 0.465 446 I N -1.684 118.899 120.570 0.022 0.000 3.860 446 I HA 0.732 4.902 4.170 0.000 0.000 0.319 446 I C 0.416 176.538 176.117 0.009 0.000 1.279 446 I CA -0.213 61.090 61.300 0.005 0.000 1.220 446 I CB 0.042 38.038 38.000 -0.007 0.000 1.027 446 I HN 0.828 nan 8.210 nan 0.000 0.428 447 A N 0.994 123.824 122.820 0.017 0.000 2.566 447 A HA 0.550 4.870 4.320 0.000 0.000 0.290 447 A C -1.446 176.146 177.584 0.014 0.000 1.071 447 A CA -0.720 51.325 52.037 0.013 0.000 0.658 447 A CB 0.590 19.598 19.000 0.014 0.000 1.285 447 A HN 0.161 nan 8.150 nan 0.000 0.427 448 L N 1.876 123.104 121.223 0.008 0.000 2.584 448 L HA 0.349 4.689 4.340 0.000 0.000 0.272 448 L C -2.139 174.737 176.870 0.009 0.000 1.195 448 L CA -0.647 54.196 54.840 0.006 0.000 0.920 448 L CB -0.301 41.759 42.059 0.002 0.000 1.173 448 L HN 0.422 nan 8.230 nan 0.000 0.489 449 P HA 0.054 nan 4.420 nan 0.000 0.267 449 P C -1.253 176.049 177.300 0.003 0.000 1.200 449 P CA 0.033 63.138 63.100 0.008 0.000 0.772 449 P CB 0.441 32.139 31.700 -0.005 0.000 0.855 450 D N 2.729 123.132 120.400 0.006 0.000 2.434 450 D HA 0.258 4.898 4.640 0.000 0.000 0.275 450 D C -0.746 175.555 176.300 0.002 0.000 1.172 450 D CA -0.325 53.678 54.000 0.005 0.000 0.916 450 D CB -0.421 40.383 40.800 0.007 0.000 1.041 450 D HN 0.157 nan 8.370 nan 0.000 0.501 451 I N 4.842 125.410 120.570 -0.002 0.000 2.301 451 I HA 0.176 4.346 4.170 0.000 0.000 0.292 451 I C 1.944 178.069 176.117 0.014 0.000 1.046 451 I CA -0.440 60.858 61.300 -0.003 0.000 1.282 451 I CB 1.261 39.252 38.000 -0.016 0.000 1.409 451 I HN 0.409 nan 8.210 nan 0.000 0.484 452 I N 2.415 122.991 120.570 0.009 0.000 3.419 452 I HA 0.233 4.403 4.170 0.000 0.000 0.286 452 I C 0.306 176.438 176.117 0.026 0.000 1.268 452 I CA 0.591 61.901 61.300 0.016 0.000 1.414 452 I CB 0.066 38.073 38.000 0.011 0.000 1.074 452 I HN 0.549 nan 8.210 nan 0.000 0.457 453 N N 0.880 119.602 118.700 0.037 0.000 2.600 453 N HA 0.263 5.003 4.740 0.000 0.000 0.272 453 N C -2.080 173.516 175.510 0.142 0.000 1.095 453 N CA -0.501 52.586 53.050 0.062 0.000 0.993 453 N CB 1.575 40.079 38.487 0.029 0.000 1.603 453 N HN 0.148 nan 8.380 nan 0.000 0.526 454 F N 3.484 123.424 119.950 -0.016 0.000 2.496 454 F HA 0.684 5.211 4.527 -0.000 0.000 0.341 454 F C -0.873 174.929 175.800 0.004 0.000 1.134 454 F CA -0.627 57.369 58.000 -0.008 0.000 0.968 454 F CB 0.832 39.823 39.000 -0.015 0.000 1.205 454 F HN 0.403 nan 8.300 nan 0.000 0.436 455 S N 4.105 119.648 115.700 -0.262 0.000 2.599 455 S HA 0.989 5.459 4.470 0.000 0.000 0.287 455 S C -0.957 173.406 174.600 -0.395 0.000 1.105 455 S CA -0.741 57.227 58.200 -0.386 0.000 0.899 455 S CB 1.709 64.764 63.200 -0.242 0.000 1.100 455 S HN 1.036 nan 8.310 nan 0.000 0.482 456 A N 1.024 123.544 122.820 -0.501 0.000 2.374 456 A HA 0.876 5.196 4.320 0.000 0.000 0.317 456 A C -1.712 175.585 177.584 -0.478 0.000 1.094 456 A CA -0.730 51.147 52.037 -0.266 0.000 0.765 456 A CB 0.684 19.589 19.000 -0.158 0.000 1.268 456 A HN 0.785 nan 8.150 nan 0.000 0.438 457 Y N -0.282 120.069 120.300 0.084 0.000 2.588 457 Y HA 0.663 5.213 4.550 0.000 0.000 0.343 457 Y C 0.322 176.266 175.900 0.074 0.000 1.065 457 Y CA -0.717 57.422 58.100 0.066 0.000 1.038 457 Y CB 2.465 40.966 38.460 0.068 0.000 1.297 457 Y HN 0.578 nan 8.280 nan 0.000 0.467 458 S N 1.438 117.255 115.700 0.196 0.000 2.640 458 S HA 0.706 5.176 4.470 0.000 0.000 0.320 458 S C -1.726 172.928 174.600 0.091 0.000 1.097 458 S CA -0.492 57.783 58.200 0.125 0.000 1.092 458 S CB 0.254 63.495 63.200 0.068 0.000 0.988 458 S HN 0.429 nan 8.310 nan 0.000 0.470 459 V N 5.113 125.090 119.914 0.106 0.000 2.357 459 V HA 0.451 4.571 4.120 0.000 0.000 0.284 459 V C 0.400 176.509 176.094 0.025 0.000 1.018 459 V CA -0.813 61.499 62.300 0.021 0.000 0.841 459 V CB 1.400 33.205 31.823 -0.031 0.000 0.991 459 V HN 0.732 nan 8.190 nan 0.000 0.437 460 K N 0.000 120.392 120.400 -0.013 0.000 2.780 460 K HA 0.000 4.320 4.320 0.000 0.000 0.191 460 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 460 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 460 K HN 0.000 nan 8.250 nan 0.000 0.543