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 2ji8_1_B DATA FIRST_RESID 7 DATA SEQUENCE VELTDGFHVL IDALKMNDID TMYGVVGIPI TNLARMWQDD GQRFYSFRHE DATA SEQUENCE QHAGYAASIA GYIEGKPGVC LTVSAPGFLN GVTSLAHATT NCFPMILLSG DATA SEQUENCE SSEREIVDLQ QGDYEEMDQM NVARPHCKAS FRINSIKDIP IGIARAVRTA DATA SEQUENCE VSGRPGGVYV DLPAKLFGQT ISVEEANKLL FKPIDPAPAQ IPAEDAIARA DATA SEQUENCE ADLIKNAKRP VIMLGKGAAY AQCDDEIRAL VEETGIPFLP MGMAKGLLPD DATA SEQUENCE NHPQSAAATR AFALAQCDVC VLIGARLNWL MQHGKGKTWG DELKKYVQID DATA SEQUENCE IQANEMDSNQ PIAAPVVGDI KSAVSLLRKA LKGAPKADAE WTGALKAKVD DATA SEQUENCE GNKAKLAGKM TAETPSGMMN YSNSLGVVRD FMLANPDISL VNEGANALDN DATA SEQUENCE TRMIVDMLKP RKRLDSGTWG VMGIGMGYCV AAAAVTGKPV IAVEGDSAFG DATA SEQUENCE FSGMELETIC RYNLPVTVII MNNGGIYKGN EADPQPGVIS CTRLTRGRYD DATA SEQUENCE MMMEAFGGKG YVANTPAELK AALEEAVASG KPCLINAMID PDAGVESGRI DATA SEQUENCE KSLNVV 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.096 176.094 0.003 0.000 1.182 7 V CA 0.000 62.302 62.300 0.003 0.000 1.235 7 V CB 0.000 31.825 31.823 0.004 0.000 1.184 8 E N 3.929 124.130 120.200 0.001 0.000 2.249 8 E HA 0.694 5.045 4.350 0.002 0.000 0.280 8 E C -1.336 175.264 176.600 0.001 0.000 1.016 8 E CA -0.496 55.903 56.400 -0.001 0.000 0.830 8 E CB 1.393 31.088 29.700 -0.007 0.000 1.081 8 E HN 0.551 nan 8.360 nan 0.000 0.395 9 L N 2.094 123.319 121.223 0.003 0.000 2.334 9 L HA 0.523 4.865 4.340 0.002 0.000 0.270 9 L C 0.429 177.303 176.870 0.007 0.000 1.018 9 L CA -0.644 54.203 54.840 0.012 0.000 0.811 9 L CB 1.974 44.047 42.059 0.023 0.000 1.271 9 L HN 0.486 nan 8.230 nan 0.000 0.443 10 T N -0.875 113.695 114.554 0.026 0.000 2.864 10 T HA 0.517 4.868 4.350 0.002 0.000 0.289 10 T C -1.526 173.243 174.700 0.116 0.000 1.082 10 T CA -0.534 61.592 62.100 0.044 0.000 1.009 10 T CB 1.769 70.655 68.868 0.029 0.000 1.234 10 T HN 0.800 nan 8.240 nan 0.000 0.526 11 D N -0.562 119.974 120.400 0.227 0.000 2.654 11 D HA 0.468 5.109 4.640 0.002 0.000 0.255 11 D C 1.431 177.848 176.300 0.195 0.000 1.101 11 D CA -0.161 53.967 54.000 0.213 0.000 1.116 11 D CB 0.159 41.124 40.800 0.275 0.000 1.348 11 D HN 0.648 nan 8.370 nan 0.000 0.609 12 G N -0.758 108.093 108.800 0.085 0.000 2.422 12 G HA2 -0.204 3.757 3.960 0.002 0.000 0.218 12 G HA3 -0.204 3.757 3.960 0.002 0.000 0.218 12 G C 1.125 176.098 174.900 0.123 0.000 1.146 12 G CA 0.416 45.522 45.100 0.011 0.000 0.769 12 G HN 0.352 nan 8.290 nan 0.000 0.547 13 F N 0.797 120.882 119.950 0.224 0.000 2.069 13 F HA -0.026 4.502 4.527 0.002 0.000 0.298 13 F C 2.675 178.485 175.800 0.016 0.000 1.113 13 F CA 1.783 59.840 58.000 0.096 0.000 1.214 13 F CB -0.812 38.096 39.000 -0.154 0.000 0.978 13 F HN 0.200 nan 8.300 nan 0.000 0.474 14 H N -1.283 117.982 119.070 0.325 0.000 2.395 14 H HA -0.070 4.487 4.556 0.002 0.000 0.299 14 H C 2.278 177.704 175.328 0.164 0.000 1.070 14 H CA 1.323 57.497 56.048 0.210 0.000 1.356 14 H CB -0.415 29.438 29.762 0.153 0.000 1.401 14 H HN 0.015 nan 8.280 nan 0.000 0.524 15 V N 0.612 120.678 119.914 0.254 0.000 2.343 15 V HA -0.219 3.902 4.120 0.002 0.000 0.247 15 V C 2.328 178.506 176.094 0.140 0.000 1.051 15 V CA 1.443 63.839 62.300 0.159 0.000 1.036 15 V CB -0.531 31.356 31.823 0.106 0.000 0.654 15 V HN 0.282 nan 8.190 nan 0.000 0.451 16 L N 0.091 121.404 121.223 0.150 0.000 2.017 16 L HA -0.146 4.195 4.340 0.002 0.000 0.208 16 L C 2.190 179.163 176.870 0.172 0.000 1.073 16 L CA 1.895 56.816 54.840 0.135 0.000 0.745 16 L CB -0.606 41.553 42.059 0.168 0.000 0.894 16 L HN 0.219 nan 8.230 nan 0.000 0.432 17 I N -0.225 120.493 120.570 0.248 0.000 2.118 17 I HA -0.345 3.826 4.170 0.002 0.000 0.241 17 I C 2.129 178.436 176.117 0.316 0.000 1.070 17 I CA 1.647 63.178 61.300 0.385 0.000 1.327 17 I CB -0.603 37.625 38.000 0.380 0.000 1.034 17 I HN 0.306 nan 8.210 nan 0.000 0.405 18 D N 0.945 121.473 120.400 0.213 0.000 2.104 18 D HA -0.170 4.471 4.640 0.002 0.000 0.194 18 D C 2.255 178.617 176.300 0.105 0.000 0.994 18 D CA 1.683 55.769 54.000 0.143 0.000 0.830 18 D CB -0.315 40.556 40.800 0.118 0.000 0.959 18 D HN 0.385 nan 8.370 nan 0.000 0.452 19 A N 0.598 123.470 122.820 0.087 0.000 1.902 19 A HA -0.124 4.197 4.320 0.002 0.000 0.217 19 A C 2.417 180.019 177.584 0.030 0.000 1.181 19 A CA 0.928 52.977 52.037 0.020 0.000 0.623 19 A CB -0.792 18.210 19.000 0.003 0.000 0.818 19 A HN 0.200 nan 8.150 nan 0.000 0.443 20 L N -0.792 120.492 121.223 0.100 0.000 2.017 20 L HA -0.218 4.123 4.340 0.002 0.000 0.208 20 L C 2.593 179.575 176.870 0.186 0.000 1.073 20 L CA 1.879 56.798 54.840 0.133 0.000 0.745 20 L CB -0.410 41.740 42.059 0.152 0.000 0.894 20 L HN 0.344 nan 8.230 nan 0.000 0.432 21 K N -0.613 119.925 120.400 0.230 0.000 2.147 21 K HA -0.191 4.130 4.320 0.002 0.000 0.205 21 K C 2.069 178.714 176.600 0.074 0.000 1.049 21 K CA 1.364 57.745 56.287 0.157 0.000 0.936 21 K CB -0.121 32.438 32.500 0.099 0.000 0.722 21 K HN 0.227 nan 8.250 nan 0.000 0.446 22 M N 0.908 120.533 119.600 0.042 0.000 2.319 22 M HA -0.075 4.406 4.480 0.002 0.000 0.265 22 M C 0.513 176.797 176.300 -0.027 0.000 1.068 22 M CA 1.215 56.512 55.300 -0.006 0.000 1.118 22 M CB 0.333 32.906 32.600 -0.045 0.000 1.395 22 M HN 0.055 nan 8.290 nan 0.000 0.435 23 N N 1.008 119.698 118.700 -0.017 0.000 2.346 23 N HA -0.002 4.739 4.740 0.002 0.000 0.225 23 N C -0.775 174.754 175.510 0.032 0.000 1.144 23 N CA 0.233 53.275 53.050 -0.013 0.000 0.837 23 N CB 0.155 38.625 38.487 -0.029 0.000 1.069 23 N HN 0.262 nan 8.380 nan 0.000 0.487 24 D N 0.391 120.818 120.400 0.044 0.000 2.983 24 D HA -0.168 4.474 4.640 0.002 0.000 0.225 24 D C -0.201 176.157 176.300 0.096 0.000 1.174 24 D CA 0.788 54.823 54.000 0.058 0.000 0.831 24 D CB -0.994 39.831 40.800 0.040 0.000 1.104 24 D HN 0.309 nan 8.370 nan 0.000 0.421 25 I N 1.605 122.261 120.570 0.144 0.000 2.352 25 I HA 0.143 4.314 4.170 0.002 0.000 0.290 25 I C 1.316 177.631 176.117 0.329 0.000 1.036 25 I CA -0.272 61.157 61.300 0.215 0.000 1.336 25 I CB 1.110 39.234 38.000 0.206 0.000 1.407 25 I HN -0.090 nan 8.210 nan 0.000 0.497 26 D N 2.125 122.691 120.400 0.277 0.000 2.503 26 D HA 0.106 4.747 4.640 0.002 0.000 0.218 26 D C -0.109 176.373 176.300 0.303 0.000 1.183 26 D CA -0.110 54.016 54.000 0.210 0.000 0.827 26 D CB 0.574 41.401 40.800 0.045 0.000 1.034 26 D HN 0.332 nan 8.370 nan 0.000 0.510 27 T N 0.324 115.125 114.554 0.411 0.000 2.993 27 T HA 0.535 4.886 4.350 0.002 0.000 0.312 27 T C -0.713 174.037 174.700 0.082 0.000 1.115 27 T CA -0.643 61.600 62.100 0.239 0.000 1.027 27 T CB 1.973 70.862 68.868 0.036 0.000 1.116 27 T HN -0.022 nan 8.240 nan 0.000 0.464 28 M N 2.205 121.753 119.600 -0.085 0.000 2.572 28 M HA 0.554 5.035 4.480 0.002 0.000 0.299 28 M C -1.739 174.178 176.300 -0.638 0.000 1.205 28 M CA -0.899 54.217 55.300 -0.306 0.000 0.876 28 M CB 2.566 35.012 32.600 -0.257 0.000 1.728 28 M HN 0.615 nan 8.290 nan 0.000 0.458 29 Y N -0.082 120.095 120.300 -0.204 0.000 2.376 29 Y HA 0.824 5.375 4.550 0.002 0.000 0.340 29 Y C 0.474 176.213 175.900 -0.268 0.000 0.965 29 Y CA -0.492 57.511 58.100 -0.163 0.000 1.078 29 Y CB 2.240 40.648 38.460 -0.086 0.000 1.193 29 Y HN 0.843 nan 8.280 nan 0.000 0.452 30 G N 0.427 109.187 108.800 -0.068 0.000 2.490 30 G HA2 0.567 4.528 3.960 0.002 0.000 0.308 30 G HA3 0.567 4.528 3.960 0.002 0.000 0.308 30 G C -2.252 172.854 174.900 0.343 0.000 1.286 30 G CA -0.754 44.425 45.100 0.133 0.000 0.825 30 G HN 0.423 nan 8.290 nan 0.000 0.479 31 V N 0.724 120.845 119.914 0.345 0.000 2.668 31 V HA 0.597 4.718 4.120 0.002 0.000 0.304 31 V C 0.648 176.895 176.094 0.256 0.000 1.071 31 V CA -0.397 62.087 62.300 0.305 0.000 0.894 31 V CB 1.044 32.981 31.823 0.190 0.000 1.008 31 V HN 1.319 nan 8.190 nan 0.000 0.425 32 V N 2.102 122.146 119.914 0.217 0.000 3.610 32 V HA 1.110 5.231 4.120 0.002 0.000 0.285 32 V C 0.580 176.726 176.094 0.087 0.000 1.012 32 V CA 0.409 62.773 62.300 0.107 0.000 0.975 32 V CB 1.083 32.912 31.823 0.010 0.000 1.247 32 V HN 2.028 nan 8.190 nan 0.000 0.424 33 G N -0.935 107.898 108.800 0.054 0.000 2.354 33 G HA2 0.076 4.037 3.960 0.002 0.000 0.582 33 G HA3 0.076 4.037 3.960 0.002 0.000 0.582 33 G C -0.945 174.000 174.900 0.075 0.000 1.316 33 G CA -0.583 44.559 45.100 0.070 0.000 0.995 33 G HN 1.044 nan 8.290 nan 0.000 0.573 34 I N 1.902 122.532 120.570 0.099 0.000 2.683 34 I HA 0.204 4.375 4.170 0.002 0.000 0.286 34 I C -1.048 175.177 176.117 0.181 0.000 1.175 34 I CA -0.971 60.390 61.300 0.101 0.000 1.429 34 I CB 1.280 39.298 38.000 0.031 0.000 1.371 34 I HN 0.355 nan 8.210 nan 0.000 0.569 35 P HA 0.145 nan 4.420 nan 0.000 0.269 35 P C 0.411 177.737 177.300 0.044 0.000 1.478 35 P CA 0.071 63.242 63.100 0.119 0.000 1.045 35 P CB -0.032 31.782 31.700 0.190 0.000 1.512 36 I N -5.299 115.275 120.570 0.008 0.000 4.082 36 I HA 0.250 4.421 4.170 0.002 0.000 0.337 36 I C 1.335 177.370 176.117 -0.136 0.000 1.352 36 I CA 0.094 61.327 61.300 -0.112 0.000 1.097 36 I CB -1.358 36.628 38.000 -0.023 0.000 1.048 36 I HN -0.377 nan 8.210 nan 0.000 0.393 37 T N 1.278 115.774 114.554 -0.098 0.000 2.699 37 T HA -0.147 4.204 4.350 0.002 0.000 0.268 37 T C 1.680 176.248 174.700 -0.221 0.000 1.036 37 T CA 2.130 64.148 62.100 -0.136 0.000 1.147 37 T CB -0.466 68.352 68.868 -0.085 0.000 0.862 37 T HN 0.461 nan 8.240 nan 0.000 0.446 38 N N 0.871 119.421 118.700 -0.250 0.000 2.409 38 N HA 0.047 4.788 4.740 0.002 0.000 0.179 38 N C 1.755 176.938 175.510 -0.544 0.000 1.032 38 N CA 0.344 53.143 53.050 -0.418 0.000 0.898 38 N CB -0.248 37.924 38.487 -0.524 0.000 0.971 38 N HN 0.249 nan 8.380 nan 0.000 0.441 39 L N 1.494 122.496 121.223 -0.369 0.000 2.027 39 L HA -0.018 4.323 4.340 0.002 0.000 0.206 39 L C 2.217 178.965 176.870 -0.205 0.000 1.074 39 L CA 1.484 56.198 54.840 -0.209 0.000 0.745 39 L CB -0.889 41.058 42.059 -0.186 0.000 0.898 39 L HN 0.065 nan 8.230 nan 0.000 0.433 40 A N -0.113 122.504 122.820 -0.338 0.000 1.873 40 A HA -0.277 4.045 4.320 0.002 0.000 0.218 40 A C 2.418 179.796 177.584 -0.344 0.000 1.193 40 A CA 2.208 53.883 52.037 -0.603 0.000 0.629 40 A CB -0.675 17.740 19.000 -0.975 0.000 0.826 40 A HN 0.535 nan 8.150 nan 0.000 0.447 41 R N -1.204 119.126 120.500 -0.282 0.000 2.083 41 R HA -0.111 4.230 4.340 0.002 0.000 0.237 41 R C 2.300 178.523 176.300 -0.127 0.000 1.137 41 R CA 1.910 57.898 56.100 -0.187 0.000 0.951 41 R CB -0.413 29.770 30.300 -0.195 0.000 0.851 41 R HN 0.577 nan 8.270 nan 0.000 0.434 42 M N -0.749 118.756 119.600 -0.159 0.000 2.254 42 M HA -0.157 4.324 4.480 0.002 0.000 0.265 42 M C 2.074 178.383 176.300 0.016 0.000 1.066 42 M CA 1.159 56.386 55.300 -0.121 0.000 1.123 42 M CB -0.268 32.172 32.600 -0.266 0.000 1.388 42 M HN 0.379 nan 8.290 nan 0.000 0.425 43 W N 1.899 123.119 121.300 -0.134 0.000 2.335 43 W HA -0.270 4.391 4.660 0.002 0.000 0.311 43 W C 1.917 178.412 176.519 -0.039 0.000 1.213 43 W CA 1.792 59.103 57.345 -0.056 0.000 1.274 43 W CB -0.280 29.164 29.460 -0.026 0.000 1.148 43 W HN 0.315 nan 8.180 nan 0.000 0.498 44 Q N -0.127 119.679 119.800 0.010 0.000 2.046 44 Q HA -0.205 4.137 4.340 0.002 0.000 0.200 44 Q C 1.715 177.652 176.000 -0.106 0.000 0.975 44 Q CA 1.664 57.421 55.803 -0.077 0.000 0.836 44 Q CB -0.571 28.162 28.738 -0.008 0.000 0.896 44 Q HN 0.180 nan 8.270 nan 0.000 0.428 45 D N 1.040 121.395 120.400 -0.075 0.000 2.158 45 D HA -0.187 4.455 4.640 0.002 0.000 0.197 45 D C 1.340 177.594 176.300 -0.076 0.000 0.995 45 D CA 1.424 55.385 54.000 -0.065 0.000 0.846 45 D CB -0.305 40.465 40.800 -0.050 0.000 0.941 45 D HN 0.256 nan 8.370 nan 0.000 0.456 46 D N -1.090 119.249 120.400 -0.102 0.000 2.264 46 D HA -0.002 4.639 4.640 0.002 0.000 0.208 46 D C 1.171 177.364 176.300 -0.178 0.000 0.966 46 D CA 1.428 55.356 54.000 -0.120 0.000 0.864 46 D CB 0.076 40.798 40.800 -0.130 0.000 0.933 46 D HN 0.267 nan 8.370 nan 0.000 0.499 47 G N -0.433 108.233 108.800 -0.223 0.000 2.145 47 G HA2 -0.167 3.794 3.960 0.002 0.000 0.145 47 G HA3 -0.167 3.794 3.960 0.002 0.000 0.145 47 G C -0.140 174.580 174.900 -0.301 0.000 1.017 47 G CA -0.247 44.728 45.100 -0.209 0.000 0.682 47 G HN 0.238 nan 8.290 nan 0.000 0.504 48 Q N -0.206 119.294 119.800 -0.499 0.000 2.240 48 Q HA 0.614 4.955 4.340 0.002 0.000 0.260 48 Q C 0.334 176.078 176.000 -0.425 0.000 1.018 48 Q CA -0.631 54.764 55.803 -0.680 0.000 0.898 48 Q CB 1.264 28.985 28.738 -1.695 0.000 1.301 48 Q HN 0.459 nan 8.270 nan 0.000 0.469 49 R N 0.425 120.811 120.500 -0.190 0.000 2.368 49 R HA 0.515 4.856 4.340 0.002 0.000 0.302 49 R C -0.829 175.554 176.300 0.139 0.000 1.002 49 R CA -0.344 55.691 56.100 -0.109 0.000 0.929 49 R CB 0.824 30.994 30.300 -0.218 0.000 1.073 49 R HN 0.406 nan 8.270 nan 0.000 0.464 50 F N 2.822 122.687 119.950 -0.141 0.000 2.499 50 F HA 0.321 4.849 4.527 0.002 0.000 0.333 50 F C -1.244 174.391 175.800 -0.275 0.000 1.138 50 F CA -0.790 57.181 58.000 -0.047 0.000 0.945 50 F CB 1.029 40.118 39.000 0.149 0.000 1.181 50 F HN 0.415 nan 8.300 nan 0.000 0.435 51 Y N 3.842 123.834 120.300 -0.512 0.000 2.434 51 Y HA 0.339 4.891 4.550 0.002 0.000 0.341 51 Y C 0.538 176.395 175.900 -0.072 0.000 0.965 51 Y CA -0.464 57.413 58.100 -0.371 0.000 1.205 51 Y CB 1.188 39.490 38.460 -0.263 0.000 1.121 51 Y HN 0.402 nan 8.280 nan 0.000 0.507 52 S N 4.395 120.330 115.700 0.392 0.000 2.499 52 S HA 0.385 4.856 4.470 0.002 0.000 0.275 52 S C -0.471 174.360 174.600 0.385 0.000 1.257 52 S CA -0.426 58.070 58.200 0.493 0.000 1.050 52 S CB 0.133 63.626 63.200 0.488 0.000 0.937 52 S HN 0.377 nan 8.310 nan 0.000 0.490 53 F N 1.649 121.752 119.950 0.255 0.000 2.535 53 F HA 0.533 5.061 4.527 0.002 0.000 0.367 53 F C 1.705 177.611 175.800 0.177 0.000 1.096 53 F CA -0.974 57.158 58.000 0.220 0.000 1.088 53 F CB 0.665 39.789 39.000 0.207 0.000 1.387 53 F HN 0.313 nan 8.300 nan 0.000 0.494 54 R N -0.451 120.270 120.500 0.368 0.000 2.334 54 R HA 0.130 4.472 4.340 0.002 0.000 0.212 54 R C -0.323 176.156 176.300 0.298 0.000 0.897 54 R CA 0.388 56.636 56.100 0.247 0.000 1.056 54 R CB -0.329 30.059 30.300 0.147 0.000 1.046 54 R HN 0.487 nan 8.270 nan 0.000 0.513 55 H N -0.319 118.893 119.070 0.237 0.000 3.046 55 H HA 0.180 4.737 4.556 0.002 0.000 0.363 55 H C -0.300 175.037 175.328 0.015 0.000 1.203 55 H CA -0.228 55.883 56.048 0.105 0.000 1.169 55 H CB 1.974 31.793 29.762 0.096 0.000 1.851 55 H HN -0.219 nan 8.280 nan 0.000 0.546 56 E N 1.737 121.910 120.200 -0.045 0.000 2.285 56 E HA -0.115 4.236 4.350 0.002 0.000 0.194 56 E C 1.864 178.358 176.600 -0.177 0.000 0.997 56 E CA 0.754 57.102 56.400 -0.087 0.000 0.845 56 E CB 0.287 29.913 29.700 -0.123 0.000 0.782 56 E HN 0.575 nan 8.360 nan 0.000 0.491 57 Q N 0.058 119.795 119.800 -0.104 0.000 2.096 57 Q HA -0.232 4.109 4.340 0.002 0.000 0.204 57 Q C 1.486 177.063 176.000 -0.706 0.000 0.982 57 Q CA 1.466 56.958 55.803 -0.518 0.000 0.850 57 Q CB 0.042 28.371 28.738 -0.681 0.000 0.901 57 Q HN 0.467 nan 8.270 nan 0.000 0.422 58 H N -0.897 118.061 119.070 -0.188 0.000 2.448 58 H HA 0.102 4.659 4.556 0.002 0.000 0.292 58 H C 1.952 176.913 175.328 -0.611 0.000 1.035 58 H CA 1.015 56.974 56.048 -0.148 0.000 1.349 58 H CB -0.274 29.554 29.762 0.111 0.000 1.425 58 H HN 0.420 nan 8.280 nan 0.000 0.539 59 A N 1.194 123.465 122.820 -0.914 0.000 1.940 59 A HA -0.114 4.207 4.320 0.002 0.000 0.219 59 A C 2.788 180.023 177.584 -0.582 0.000 1.176 59 A CA 1.669 52.932 52.037 -1.289 0.000 0.631 59 A CB -1.150 17.454 19.000 -0.661 0.000 0.814 59 A HN 0.458 nan 8.150 nan 0.000 0.446 60 G N -1.421 107.134 108.800 -0.407 0.000 2.433 60 G HA2 -0.194 3.767 3.960 0.002 0.000 0.216 60 G HA3 -0.194 3.767 3.960 0.002 0.000 0.216 60 G C 1.412 176.208 174.900 -0.173 0.000 1.186 60 G CA 1.147 46.077 45.100 -0.284 0.000 0.779 60 G HN 0.487 nan 8.290 nan 0.000 0.543 61 Y N 1.568 121.815 120.300 -0.088 0.000 2.193 61 Y HA -0.040 4.511 4.550 0.002 0.000 0.285 61 Y C 3.122 179.079 175.900 0.095 0.000 1.166 61 Y CA 0.343 58.480 58.100 0.062 0.000 1.181 61 Y CB -0.898 37.541 38.460 -0.036 0.000 0.976 61 Y HN 0.275 nan 8.280 nan 0.000 0.520 62 A N 0.108 122.907 122.820 -0.036 0.000 1.877 62 A HA -0.130 4.192 4.320 0.002 0.000 0.216 62 A C 2.558 179.809 177.584 -0.554 0.000 1.186 62 A CA 2.021 53.851 52.037 -0.346 0.000 0.620 62 A CB -1.294 17.320 19.000 -0.644 0.000 0.822 62 A HN 0.391 nan 8.150 nan 0.000 0.443 63 A N 0.460 123.009 122.820 -0.450 0.000 1.892 63 A HA -0.187 4.134 4.320 0.002 0.000 0.218 63 A C 2.567 180.154 177.584 0.006 0.000 1.188 63 A CA 2.882 54.840 52.037 -0.132 0.000 0.631 63 A CB -1.194 17.825 19.000 0.032 0.000 0.822 63 A HN 1.094 nan 8.150 nan 0.000 0.447 64 S N -0.476 115.284 115.700 0.100 0.000 2.356 64 S HA -0.153 4.318 4.470 0.002 0.000 0.223 64 S C 1.816 176.438 174.600 0.036 0.000 1.032 64 S CA 1.573 59.909 58.200 0.226 0.000 1.005 64 S CB -0.557 62.946 63.200 0.505 0.000 0.867 64 S HN 0.370 nan 8.310 nan 0.000 0.449 65 I N 2.170 122.670 120.570 -0.117 0.000 2.761 65 I HA 0.207 4.378 4.170 0.002 0.000 0.261 65 I C 2.505 178.480 176.117 -0.237 0.000 1.198 65 I CA 0.512 61.547 61.300 -0.442 0.000 1.482 65 I CB -0.646 36.798 38.000 -0.926 0.000 1.100 65 I HN 0.376 nan 8.210 nan 0.000 0.445 66 A N -0.007 122.732 122.820 -0.135 0.000 1.969 66 A HA -0.038 4.283 4.320 0.002 0.000 0.218 66 A C 2.391 179.986 177.584 0.018 0.000 1.169 66 A CA 1.504 53.529 52.037 -0.021 0.000 0.635 66 A CB -1.451 17.605 19.000 0.093 0.000 0.810 66 A HN 0.449 nan 8.150 nan 0.000 0.445 67 G N -1.430 107.389 108.800 0.033 0.000 2.404 67 G HA2 -0.230 3.731 3.960 0.002 0.000 0.215 67 G HA3 -0.230 3.731 3.960 0.002 0.000 0.215 67 G C 1.514 176.488 174.900 0.123 0.000 1.174 67 G CA 1.186 46.345 45.100 0.098 0.000 0.780 67 G HN 0.563 nan 8.290 nan 0.000 0.537 68 Y N 1.458 121.644 120.300 -0.190 0.000 2.053 68 Y HA -0.203 4.348 4.550 0.002 0.000 0.277 68 Y C 2.611 178.472 175.900 -0.064 0.000 1.159 68 Y CA 1.891 59.856 58.100 -0.225 0.000 1.125 68 Y CB -0.409 37.425 38.460 -1.043 0.000 0.969 68 Y HN 0.181 nan 8.280 nan 0.000 0.492 69 I N 0.203 120.626 120.570 -0.245 0.000 2.208 69 I HA -0.293 3.878 4.170 0.002 0.000 0.245 69 I C 2.222 178.195 176.117 -0.240 0.000 1.097 69 I CA 2.014 63.146 61.300 -0.280 0.000 1.363 69 I CB -0.388 37.550 38.000 -0.105 0.000 1.051 69 I HN 0.375 nan 8.210 nan 0.000 0.413 70 E N 0.099 120.217 120.200 -0.136 0.000 2.276 70 E HA 0.071 4.422 4.350 0.002 0.000 0.193 70 E C 1.273 177.790 176.600 -0.138 0.000 0.983 70 E CA 0.560 56.900 56.400 -0.100 0.000 0.861 70 E CB 0.291 29.982 29.700 -0.015 0.000 0.817 70 E HN 0.535 nan 8.360 nan 0.000 0.485 71 G N 2.868 111.586 108.800 -0.137 0.000 2.246 71 G HA2 -0.311 3.650 3.960 0.002 0.000 0.273 71 G HA3 -0.311 3.650 3.960 0.002 0.000 0.273 71 G C -0.101 174.815 174.900 0.026 0.000 1.055 71 G CA 1.119 46.132 45.100 -0.144 0.000 0.851 71 G HN 0.314 nan 8.290 nan 0.000 0.500 72 K N -1.563 118.887 120.400 0.082 0.000 2.562 72 K HA 0.638 4.959 4.320 0.002 0.000 0.267 72 K C -3.392 173.278 176.600 0.117 0.000 0.938 72 K CA -2.315 54.028 56.287 0.093 0.000 0.840 72 K CB 2.079 34.615 32.500 0.061 0.000 1.390 72 K HN -0.091 nan 8.250 nan 0.000 0.428 73 P HA 0.015 nan 4.420 nan 0.000 0.260 73 P C -0.073 177.309 177.300 0.138 0.000 1.185 73 P CA 0.339 63.515 63.100 0.128 0.000 0.763 73 P CB 0.545 32.313 31.700 0.113 0.000 0.776 74 G N 2.997 111.887 108.800 0.150 0.000 2.380 74 G HA2 0.304 4.265 3.960 0.002 0.000 0.242 74 G HA3 0.304 4.265 3.960 0.002 0.000 0.242 74 G C -0.521 174.487 174.900 0.181 0.000 1.298 74 G CA -0.186 45.027 45.100 0.189 0.000 0.878 74 G HN 0.363 nan 8.290 nan 0.000 0.542 75 V N 2.782 122.824 119.914 0.212 0.000 2.378 75 V HA 0.284 4.405 4.120 0.002 0.000 0.288 75 V C 0.105 176.292 176.094 0.155 0.000 1.016 75 V CA -0.976 61.404 62.300 0.134 0.000 0.840 75 V CB 1.146 32.998 31.823 0.047 0.000 0.994 75 V HN 0.912 nan 8.190 nan 0.000 0.431 76 C N 7.166 126.540 119.300 0.123 0.000 2.341 76 C HA 0.802 5.263 4.460 0.002 0.000 0.338 76 C C -0.388 174.662 174.990 0.100 0.000 1.257 76 C CA -0.572 58.505 59.018 0.097 0.000 1.883 76 C CB 0.524 28.294 27.740 0.050 0.000 2.334 76 C HN 0.826 nan 8.230 nan 0.000 0.524 77 L N 6.877 128.169 121.223 0.116 0.000 2.325 77 L HA 0.772 5.113 4.340 0.002 0.000 0.281 77 L C 0.339 177.326 176.870 0.195 0.000 1.004 77 L CA 0.555 55.499 54.840 0.174 0.000 0.823 77 L CB 1.763 43.971 42.059 0.248 0.000 1.236 77 L HN 0.971 nan 8.230 nan 0.000 0.415 78 T N 2.029 116.697 114.554 0.190 0.000 2.831 78 T HA 0.781 5.132 4.350 0.002 0.000 0.287 78 T C -0.003 174.811 174.700 0.189 0.000 1.070 78 T CA -0.116 62.090 62.100 0.175 0.000 1.010 78 T CB 1.135 70.088 68.868 0.142 0.000 1.264 78 T HN 0.681 nan 8.240 nan 0.000 0.532 79 V N -0.070 119.943 119.914 0.165 0.000 3.513 79 V HA 0.764 4.885 4.120 0.002 0.000 0.297 79 V C 0.722 176.928 176.094 0.186 0.000 1.058 79 V CA -0.545 61.856 62.300 0.169 0.000 1.003 79 V CB 0.469 32.379 31.823 0.145 0.000 1.236 79 V HN 1.254 nan 8.190 nan 0.000 0.436 80 S N 0.203 116.000 115.700 0.161 0.000 2.617 80 S HA 0.546 5.017 4.470 0.002 0.000 0.255 80 S C 1.441 176.099 174.600 0.096 0.000 1.318 80 S CA 0.065 58.338 58.200 0.122 0.000 0.978 80 S CB 0.149 63.406 63.200 0.095 0.000 0.961 80 S HN 2.301 nan 8.310 nan 0.000 0.582 81 A N 1.938 124.799 122.820 0.069 0.000 3.315 81 A HA -0.289 4.032 4.320 0.002 0.000 0.311 81 A C 0.051 177.696 177.584 0.102 0.000 2.852 81 A CA 2.498 54.582 52.037 0.078 0.000 0.940 81 A CB -3.057 15.928 19.000 -0.025 0.000 0.861 81 A HN 0.779 nan 8.150 nan 0.000 0.392 82 P HA -0.065 nan 4.420 nan 0.000 0.216 82 P C 1.725 179.000 177.300 -0.042 0.000 1.153 82 P CA 2.202 65.287 63.100 -0.025 0.000 0.848 82 P CB -0.744 30.923 31.700 -0.055 0.000 0.787 83 G N -0.087 108.708 108.800 -0.008 0.000 2.433 83 G HA2 -0.291 3.670 3.960 0.002 0.000 0.216 83 G HA3 -0.291 3.670 3.960 0.002 0.000 0.216 83 G C 1.436 176.337 174.900 0.002 0.000 1.186 83 G CA 0.632 45.723 45.100 -0.015 0.000 0.779 83 G HN 0.204 nan 8.290 nan 0.000 0.543 84 F N 1.316 121.243 119.950 -0.037 0.000 2.091 84 F HA -0.109 4.419 4.527 0.002 0.000 0.299 84 F C 2.375 178.111 175.800 -0.106 0.000 1.103 84 F CA 1.475 59.445 58.000 -0.049 0.000 1.228 84 F CB -0.383 38.594 39.000 -0.039 0.000 0.984 84 F HN 0.067 nan 8.300 nan 0.000 0.477 85 L N 0.242 121.252 121.223 -0.356 0.000 2.012 85 L HA -0.297 4.044 4.340 0.002 0.000 0.210 85 L C 2.357 178.988 176.870 -0.398 0.000 1.073 85 L CA 1.620 56.190 54.840 -0.450 0.000 0.748 85 L CB -0.864 41.103 42.059 -0.152 0.000 0.891 85 L HN 0.230 nan 8.230 nan 0.000 0.431 86 N N 0.357 118.900 118.700 -0.262 0.000 2.061 86 N HA -0.170 4.572 4.740 0.002 0.000 0.193 86 N C 1.748 177.092 175.510 -0.277 0.000 1.030 86 N CA 1.706 54.637 53.050 -0.199 0.000 0.856 86 N CB -0.808 37.544 38.487 -0.225 0.000 1.023 86 N HN 0.373 nan 8.380 nan 0.000 0.424 87 G N 0.357 108.975 108.800 -0.303 0.000 2.422 87 G HA2 -0.171 3.791 3.960 0.002 0.000 0.218 87 G HA3 -0.171 3.791 3.960 0.002 0.000 0.218 87 G C 1.626 176.313 174.900 -0.355 0.000 1.146 87 G CA 0.584 45.509 45.100 -0.292 0.000 0.769 87 G HN 0.279 nan 8.290 nan 0.000 0.547 88 V N 1.795 121.376 119.914 -0.555 0.000 2.667 88 V HA -0.131 3.990 4.120 0.002 0.000 0.252 88 V C 3.295 179.144 176.094 -0.408 0.000 1.065 88 V CA 2.658 64.633 62.300 -0.541 0.000 1.083 88 V CB -0.593 30.698 31.823 -0.886 0.000 0.692 88 V HN 0.650 nan 8.190 nan 0.000 0.468 89 T N -2.599 111.723 114.554 -0.387 0.000 2.759 89 T HA -0.195 4.157 4.350 0.002 0.000 0.269 89 T C 1.914 176.533 174.700 -0.134 0.000 1.042 89 T CA 2.054 63.999 62.100 -0.257 0.000 1.140 89 T CB -0.570 68.160 68.868 -0.230 0.000 0.864 89 T HN 0.489 nan 8.240 nan 0.000 0.455 90 S N 1.427 116.962 115.700 -0.274 0.000 2.395 90 S HA 0.147 4.618 4.470 0.002 0.000 0.225 90 S C 1.826 176.455 174.600 0.048 0.000 1.027 90 S CA 0.663 58.721 58.200 -0.236 0.000 0.965 90 S CB -0.559 62.315 63.200 -0.544 0.000 0.812 90 S HN 0.322 nan 8.310 nan 0.000 0.482 91 L N 2.174 123.382 121.223 -0.025 0.000 2.042 91 L HA -0.100 4.241 4.340 0.002 0.000 0.210 91 L C 2.409 179.309 176.870 0.051 0.000 1.076 91 L CA 1.785 56.645 54.840 0.035 0.000 0.749 91 L CB -0.908 41.165 42.059 0.023 0.000 0.893 91 L HN 0.282 nan 8.230 nan 0.000 0.432 92 A N -1.308 121.550 122.820 0.063 0.000 1.902 92 A HA -0.323 3.998 4.320 0.002 0.000 0.217 92 A C 2.252 179.799 177.584 -0.062 0.000 1.181 92 A CA 1.884 53.991 52.037 0.116 0.000 0.623 92 A CB -1.078 18.071 19.000 0.248 0.000 0.818 92 A HN 0.752 nan 8.150 nan 0.000 0.443 93 H N -0.034 119.050 119.070 0.024 0.000 2.321 93 H HA 0.022 4.579 4.556 0.002 0.000 0.300 93 H C 2.096 177.313 175.328 -0.184 0.000 1.087 93 H CA 2.146 58.160 56.048 -0.056 0.000 1.319 93 H CB -0.348 29.623 29.762 0.349 0.000 1.379 93 H HN 0.367 nan 8.280 nan 0.000 0.501 94 A N -0.190 122.520 122.820 -0.183 0.000 1.865 94 A HA -0.222 4.099 4.320 0.002 0.000 0.217 94 A C 2.535 179.917 177.584 -0.337 0.000 1.191 94 A CA 2.388 54.303 52.037 -0.203 0.000 0.623 94 A CB -1.257 17.794 19.000 0.084 0.000 0.826 94 A HN 0.614 nan 8.150 nan 0.000 0.444 95 T N -0.264 114.144 114.554 -0.244 0.000 2.746 95 T HA -0.111 4.240 4.350 0.002 0.000 0.267 95 T C 1.958 176.439 174.700 -0.366 0.000 1.039 95 T CA 1.880 63.841 62.100 -0.232 0.000 1.142 95 T CB -0.584 68.206 68.868 -0.130 0.000 0.866 95 T HN 0.569 nan 8.240 nan 0.000 0.444 96 T N 2.238 116.464 114.554 -0.547 0.000 2.833 96 T HA -0.058 4.293 4.350 0.002 0.000 0.269 96 T C 1.827 176.146 174.700 -0.635 0.000 1.054 96 T CA 0.831 62.524 62.100 -0.678 0.000 1.135 96 T CB -0.179 67.948 68.868 -1.236 0.000 0.869 96 T HN 0.378 nan 8.240 nan 0.000 0.466 97 N N -0.232 117.985 118.700 -0.805 0.000 2.373 97 N HA 0.052 4.793 4.740 0.002 0.000 0.181 97 N C 0.127 175.088 175.510 -0.916 0.000 1.082 97 N CA 0.357 52.794 53.050 -1.021 0.000 0.885 97 N CB 0.177 37.620 38.487 -1.740 0.000 0.977 97 N HN 0.305 nan 8.380 nan 0.000 0.462 98 C N 0.934 119.869 119.300 -0.609 0.000 4.657 98 C HA -0.149 4.312 4.460 0.002 0.000 0.299 98 C C -0.734 174.159 174.990 -0.162 0.000 1.259 98 C CA -0.677 58.144 59.018 -0.328 0.000 2.148 98 C CB -3.080 24.505 27.740 -0.258 0.000 1.207 98 C HN 0.126 nan 8.230 nan 0.000 0.764 99 F N 2.044 121.872 119.950 -0.203 0.000 2.427 99 F HA 0.543 5.071 4.527 0.002 0.000 0.346 99 F C -1.434 174.329 175.800 -0.062 0.000 1.120 99 F CA -3.343 54.582 58.000 -0.126 0.000 1.033 99 F CB 0.710 39.680 39.000 -0.052 0.000 1.126 99 F HN -0.039 nan 8.300 nan 0.000 0.462 100 P HA 0.213 nan 4.420 nan 0.000 0.271 100 P C -0.591 176.802 177.300 0.155 0.000 1.220 100 P CA -0.052 63.133 63.100 0.143 0.000 0.768 100 P CB 1.336 33.140 31.700 0.174 0.000 0.848 101 M N 3.752 123.433 119.600 0.135 0.000 2.471 101 M HA 0.450 4.931 4.480 0.002 0.000 0.284 101 M C -2.050 174.328 176.300 0.130 0.000 1.203 101 M CA -0.824 54.558 55.300 0.136 0.000 0.915 101 M CB 2.040 34.726 32.600 0.143 0.000 1.734 101 M HN 0.106 nan 8.290 nan 0.000 0.485 102 I N 4.358 125.006 120.570 0.130 0.000 2.418 102 I HA 0.348 4.519 4.170 0.002 0.000 0.287 102 I C -1.230 174.975 176.117 0.146 0.000 1.008 102 I CA -0.835 60.545 61.300 0.134 0.000 1.104 102 I CB 1.942 40.006 38.000 0.107 0.000 1.264 102 I HN 0.541 nan 8.210 nan 0.000 0.438 103 L N 8.339 129.684 121.223 0.204 0.000 2.255 103 L HA 0.477 4.818 4.340 0.002 0.000 0.289 103 L C -0.857 176.182 176.870 0.282 0.000 1.046 103 L CA 0.036 55.032 54.840 0.259 0.000 0.816 103 L CB 0.439 42.696 42.059 0.330 0.000 1.197 103 L HN 0.433 nan 8.230 nan 0.000 0.427 104 L N 4.913 126.248 121.223 0.187 0.000 2.276 104 L HA 0.527 4.868 4.340 0.002 0.000 0.286 104 L C -0.029 176.988 176.870 0.245 0.000 1.061 104 L CA -0.236 54.687 54.840 0.138 0.000 0.807 104 L CB 1.104 43.215 42.059 0.088 0.000 1.177 104 L HN 0.650 nan 8.230 nan 0.000 0.429 105 S N 1.278 117.148 115.700 0.283 0.000 2.614 105 S HA 0.488 4.959 4.470 0.002 0.000 0.288 105 S C 0.251 174.993 174.600 0.237 0.000 1.137 105 S CA -0.722 57.685 58.200 0.345 0.000 0.992 105 S CB 1.909 65.462 63.200 0.588 0.000 1.026 105 S HN 0.799 nan 8.310 nan 0.000 0.486 106 G N 2.091 111.035 108.800 0.239 0.000 2.559 106 G HA2 0.420 4.381 3.960 0.002 0.000 0.235 106 G HA3 0.420 4.381 3.960 0.002 0.000 0.235 106 G C 0.069 175.068 174.900 0.165 0.000 1.266 106 G CA -0.010 45.233 45.100 0.238 0.000 0.847 106 G HN 0.883 nan 8.290 nan 0.000 0.583 107 S N 0.014 115.785 115.700 0.118 0.000 2.651 107 S HA 0.790 5.261 4.470 0.002 0.000 0.279 107 S C 0.103 174.751 174.600 0.080 0.000 1.148 107 S CA -0.558 57.684 58.200 0.071 0.000 0.837 107 S CB 1.817 65.023 63.200 0.010 0.000 1.138 107 S HN 0.657 nan 8.310 nan 0.000 0.478 108 S N 0.382 116.125 115.700 0.072 0.000 2.495 108 S HA 0.417 4.888 4.470 0.002 0.000 0.273 108 S C -0.248 174.381 174.600 0.048 0.000 1.156 108 S CA -0.744 57.512 58.200 0.092 0.000 1.032 108 S CB -0.162 63.108 63.200 0.117 0.000 1.160 108 S HN 0.772 nan 8.310 nan 0.000 0.489 109 E N 1.303 121.532 120.200 0.049 0.000 2.166 109 E HA 0.125 4.477 4.350 0.002 0.000 0.279 109 E C 0.886 177.494 176.600 0.013 0.000 1.095 109 E CA -0.087 56.329 56.400 0.026 0.000 0.888 109 E CB 0.864 30.581 29.700 0.030 0.000 1.041 109 E HN 0.444 nan 8.360 nan 0.000 0.414 110 R N 4.130 124.630 120.500 -0.000 0.000 2.133 110 R HA -0.250 4.091 4.340 0.002 0.000 0.245 110 R C 1.427 177.727 176.300 -0.000 0.000 1.137 110 R CA 2.488 58.584 56.100 -0.005 0.000 0.947 110 R CB -0.015 30.277 30.300 -0.013 0.000 0.865 110 R HN 0.586 nan 8.270 nan 0.000 0.437 111 E N -0.368 119.833 120.200 0.001 0.000 2.086 111 E HA -0.240 4.111 4.350 0.002 0.000 0.200 111 E C 2.099 178.703 176.600 0.007 0.000 1.012 111 E CA 1.954 58.355 56.400 0.003 0.000 0.812 111 E CB -0.284 29.419 29.700 0.004 0.000 0.743 111 E HN 0.471 nan 8.360 nan 0.000 0.453 112 I N 0.455 121.033 120.570 0.012 0.000 2.333 112 I HA -0.180 3.991 4.170 0.002 0.000 0.246 112 I C 2.426 178.551 176.117 0.014 0.000 1.106 112 I CA 0.472 61.782 61.300 0.016 0.000 1.411 112 I CB -0.183 37.833 38.000 0.026 0.000 1.082 112 I HN -0.039 nan 8.210 nan 0.000 0.420 113 V N 1.085 121.007 119.914 0.013 0.000 2.295 113 V HA -0.296 3.825 4.120 0.002 0.000 0.246 113 V C 2.000 178.095 176.094 0.002 0.000 1.049 113 V CA 2.070 64.374 62.300 0.007 0.000 1.024 113 V CB -0.649 31.175 31.823 0.003 0.000 0.648 113 V HN 0.378 nan 8.190 nan 0.000 0.447 114 D N -0.196 120.204 120.400 0.001 0.000 2.218 114 D HA -0.079 4.562 4.640 0.002 0.000 0.204 114 D C 1.673 177.974 176.300 0.001 0.000 0.976 114 D CA 1.038 55.038 54.000 -0.000 0.000 0.853 114 D CB -0.088 40.711 40.800 -0.001 0.000 0.939 114 D HN 0.351 nan 8.370 nan 0.000 0.481 115 L N 0.038 121.263 121.223 0.003 0.000 2.653 115 L HA 0.119 4.460 4.340 0.002 0.000 0.231 115 L C 0.018 176.891 176.870 0.005 0.000 1.153 115 L CA 0.032 54.874 54.840 0.004 0.000 0.933 115 L CB -0.117 41.945 42.059 0.005 0.000 1.175 115 L HN -0.086 nan 8.230 nan 0.000 0.473 116 Q N 0.186 119.988 119.800 0.005 0.000 2.435 116 Q HA -0.302 4.039 4.340 0.002 0.000 0.312 116 Q C 0.823 176.827 176.000 0.007 0.000 1.333 116 Q CA 0.451 56.257 55.803 0.005 0.000 0.883 116 Q CB -1.163 27.577 28.738 0.003 0.000 1.170 116 Q HN 0.604 nan 8.270 nan 0.000 0.443 117 Q N -0.674 119.133 119.800 0.010 0.000 2.424 117 Q HA 0.134 4.475 4.340 0.002 0.000 0.204 117 Q C 1.042 177.051 176.000 0.016 0.000 0.933 117 Q CA 0.577 56.387 55.803 0.013 0.000 0.929 117 Q CB 0.743 29.490 28.738 0.015 0.000 1.037 117 Q HN 0.657 nan 8.270 nan 0.000 0.511 118 G N 2.335 111.145 108.800 0.017 0.000 2.580 118 G HA2 -0.164 3.797 3.960 0.002 0.000 0.204 118 G HA3 -0.164 3.797 3.960 0.002 0.000 0.204 118 G C -0.624 174.297 174.900 0.035 0.000 1.107 118 G CA -0.160 44.952 45.100 0.020 0.000 0.881 118 G HN 0.220 nan 8.290 nan 0.000 0.497 119 D N -0.869 119.555 120.400 0.040 0.000 2.369 119 D HA 0.310 4.952 4.640 0.002 0.000 0.241 119 D C 0.772 177.131 176.300 0.098 0.000 1.271 119 D CA -0.315 53.729 54.000 0.073 0.000 0.942 119 D CB 0.278 41.118 40.800 0.067 0.000 1.129 119 D HN 0.277 nan 8.370 nan 0.000 0.476 120 Y N 1.522 121.832 120.300 0.018 0.000 2.650 120 Y HA 0.017 4.568 4.550 0.002 0.000 0.331 120 Y C 0.506 176.421 175.900 0.025 0.000 1.165 120 Y CA 0.364 58.478 58.100 0.022 0.000 1.473 120 Y CB -0.229 38.246 38.460 0.026 0.000 1.224 120 Y HN 0.493 nan 8.280 nan 0.000 0.533 121 E N 3.361 123.257 120.200 -0.507 0.000 2.197 121 E HA -0.363 3.988 4.350 0.002 0.000 0.184 121 E C -0.489 176.037 176.600 -0.123 0.000 1.439 121 E CA 0.814 56.992 56.400 -0.370 0.000 0.688 121 E CB -0.718 28.685 29.700 -0.495 0.000 1.090 121 E HN 0.724 nan 8.360 nan 0.000 0.341 122 E N 1.273 121.429 120.200 -0.072 0.000 2.259 122 E HA 0.397 4.748 4.350 0.002 0.000 0.281 122 E C -0.187 176.397 176.600 -0.026 0.000 1.037 122 E CA 0.077 56.461 56.400 -0.026 0.000 0.854 122 E CB 0.694 30.388 29.700 -0.010 0.000 1.051 122 E HN 0.329 nan 8.360 nan 0.000 0.409 123 M N 4.039 123.621 119.600 -0.029 0.000 2.523 123 M HA 0.135 4.616 4.480 0.002 0.000 0.287 123 M C -2.020 174.242 176.300 -0.063 0.000 1.160 123 M CA -0.741 54.538 55.300 -0.035 0.000 0.902 123 M CB 1.997 34.583 32.600 -0.024 0.000 1.752 123 M HN 0.333 nan 8.290 nan 0.000 0.504 124 D N 3.161 123.530 120.400 -0.053 0.000 2.453 124 D HA 0.192 4.833 4.640 0.002 0.000 0.223 124 D C 0.393 176.620 176.300 -0.121 0.000 1.183 124 D CA 0.367 54.330 54.000 -0.062 0.000 0.933 124 D CB 0.881 41.664 40.800 -0.028 0.000 1.038 124 D HN 0.708 nan 8.370 nan 0.000 0.513 125 Q N 2.475 122.122 119.800 -0.254 0.000 2.123 125 Q HA -0.107 4.234 4.340 0.002 0.000 0.199 125 Q C 1.996 177.770 176.000 -0.376 0.000 0.966 125 Q CA 0.855 56.248 55.803 -0.682 0.000 0.845 125 Q CB 0.205 28.264 28.738 -1.133 0.000 0.907 125 Q HN 0.562 nan 8.270 nan 0.000 0.439 126 M N 1.014 120.616 119.600 0.003 0.000 2.080 126 M HA -0.238 4.243 4.480 0.002 0.000 0.260 126 M C 1.994 178.341 176.300 0.078 0.000 1.068 126 M CA 1.566 56.974 55.300 0.181 0.000 1.109 126 M CB -0.212 32.455 32.600 0.111 0.000 1.342 126 M HN 0.255 nan 8.290 nan 0.000 0.405 127 N N -0.200 118.511 118.700 0.018 0.000 2.106 127 N HA -0.133 4.608 4.740 0.002 0.000 0.188 127 N C 1.480 177.002 175.510 0.019 0.000 1.029 127 N CA 1.675 54.731 53.050 0.010 0.000 0.848 127 N CB -0.057 38.430 38.487 0.000 0.000 1.007 127 N HN 0.280 nan 8.380 nan 0.000 0.423 128 V N 1.681 121.617 119.914 0.037 0.000 2.594 128 V HA -0.151 3.970 4.120 0.002 0.000 0.253 128 V C 2.501 178.709 176.094 0.189 0.000 1.069 128 V CA 1.670 64.040 62.300 0.116 0.000 1.082 128 V CB -0.840 31.097 31.823 0.191 0.000 0.680 128 V HN 0.444 nan 8.190 nan 0.000 0.469 129 A N -0.302 122.626 122.820 0.179 0.000 2.066 129 A HA -0.114 4.207 4.320 0.002 0.000 0.218 129 A C 2.336 179.958 177.584 0.064 0.000 1.157 129 A CA 0.858 53.012 52.037 0.195 0.000 0.670 129 A CB -0.378 18.666 19.000 0.073 0.000 0.804 129 A HN 0.493 nan 8.150 nan 0.000 0.453 130 R N -0.212 120.277 120.500 -0.018 0.000 2.091 130 R HA -0.115 4.226 4.340 0.002 0.000 0.238 130 R C -0.736 175.478 176.300 -0.144 0.000 1.136 130 R CA 1.654 57.714 56.100 -0.066 0.000 0.959 130 R CB -1.569 28.694 30.300 -0.061 0.000 0.856 130 R HN 0.420 nan 8.270 nan 0.000 0.437 131 P HA -0.087 nan 4.420 nan 0.000 0.223 131 P C 0.369 177.497 177.300 -0.285 0.000 1.151 131 P CA 1.200 64.087 63.100 -0.355 0.000 0.787 131 P CB 0.038 31.415 31.700 -0.538 0.000 0.788 132 H N -1.838 117.244 119.070 0.019 0.000 2.520 132 H HA 0.275 4.832 4.556 0.002 0.000 0.284 132 H C 0.778 176.104 175.328 -0.004 0.000 1.037 132 H CA -0.157 55.903 56.048 0.019 0.000 1.168 132 H CB -0.338 29.430 29.762 0.011 0.000 1.497 132 H HN 0.259 nan 8.280 nan 0.000 0.547 133 C N -1.929 117.405 119.300 0.056 0.000 3.320 133 C HA 0.395 4.856 4.460 0.002 0.000 0.335 133 C C 1.462 176.443 174.990 -0.015 0.000 1.430 133 C CA -1.067 57.972 59.018 0.034 0.000 1.271 133 C CB 2.449 30.238 27.740 0.082 0.000 1.609 133 C HN 0.083 nan 8.230 nan 0.000 0.457 134 K N 0.752 121.141 120.400 -0.018 0.000 2.031 134 K HA 0.338 4.659 4.320 0.002 0.000 0.205 134 K C 0.752 177.303 176.600 -0.083 0.000 1.049 134 K CA 1.912 58.178 56.287 -0.035 0.000 0.939 134 K CB -0.020 32.475 32.500 -0.007 0.000 0.717 134 K HN 0.938 nan 8.250 nan 0.000 0.438 135 A N 0.398 123.133 122.820 -0.142 0.000 2.520 135 A HA 0.426 4.747 4.320 0.002 0.000 0.298 135 A C -1.307 176.004 177.584 -0.455 0.000 1.051 135 A CA -0.594 51.211 52.037 -0.387 0.000 0.690 135 A CB 2.026 20.684 19.000 -0.570 0.000 1.281 135 A HN -0.034 nan 8.150 nan 0.000 0.402 136 S N 1.472 116.875 115.700 -0.494 0.000 2.640 136 S HA 0.785 5.256 4.470 0.002 0.000 0.320 136 S C -1.261 173.129 174.600 -0.350 0.000 1.097 136 S CA -0.308 57.762 58.200 -0.217 0.000 1.092 136 S CB -0.267 62.960 63.200 0.045 0.000 0.988 136 S HN 0.440 nan 8.310 nan 0.000 0.470 137 F N 2.700 122.649 119.950 -0.002 0.000 2.541 137 F HA 0.670 5.198 4.527 0.002 0.000 0.331 137 F C 0.594 176.321 175.800 -0.123 0.000 1.057 137 F CA -1.085 56.883 58.000 -0.052 0.000 0.975 137 F CB 1.431 40.397 39.000 -0.057 0.000 1.246 137 F HN 0.460 nan 8.300 nan 0.000 0.484 138 R N 1.665 122.238 120.500 0.121 0.000 2.514 138 R HA 0.614 4.955 4.340 0.002 0.000 0.296 138 R C -1.837 174.446 176.300 -0.029 0.000 1.012 138 R CA -0.553 55.540 56.100 -0.012 0.000 0.897 138 R CB 1.141 31.428 30.300 -0.022 0.000 1.184 138 R HN 0.706 nan 8.270 nan 0.000 0.440 139 I N 4.780 125.300 120.570 -0.083 0.000 2.291 139 I HA 0.153 4.324 4.170 0.002 0.000 0.292 139 I C 0.477 176.518 176.117 -0.127 0.000 1.064 139 I CA -0.237 61.002 61.300 -0.102 0.000 1.269 139 I CB 1.364 39.292 38.000 -0.119 0.000 1.418 139 I HN 0.690 nan 8.210 nan 0.000 0.485 140 N N 2.245 120.887 118.700 -0.097 0.000 2.395 140 N HA -0.000 4.741 4.740 0.002 0.000 0.175 140 N C 0.347 175.791 175.510 -0.110 0.000 1.029 140 N CA 0.319 53.309 53.050 -0.100 0.000 0.897 140 N CB 0.367 38.815 38.487 -0.064 0.000 0.991 140 N HN 0.516 nan 8.380 nan 0.000 0.441 141 S N -0.804 114.839 115.700 -0.095 0.000 2.542 141 S HA 0.365 4.836 4.470 0.002 0.000 0.293 141 S C 0.714 175.266 174.600 -0.080 0.000 1.089 141 S CA -0.801 57.350 58.200 -0.081 0.000 0.961 141 S CB 0.960 64.128 63.200 -0.053 0.000 1.062 141 S HN 0.202 nan 8.310 nan 0.000 0.483 142 I N 4.063 124.591 120.570 -0.070 0.000 2.286 142 I HA -0.150 4.021 4.170 0.002 0.000 0.248 142 I C 2.153 178.256 176.117 -0.023 0.000 1.115 142 I CA 1.747 63.016 61.300 -0.052 0.000 1.392 142 I CB -0.141 37.839 38.000 -0.034 0.000 1.065 142 I HN 0.846 nan 8.210 nan 0.000 0.418 143 K N -0.511 119.878 120.400 -0.018 0.000 2.283 143 K HA -0.123 4.198 4.320 0.002 0.000 0.202 143 K C 0.902 177.502 176.600 0.001 0.000 1.048 143 K CA 1.403 57.689 56.287 -0.002 0.000 0.948 143 K CB -0.239 32.258 32.500 -0.005 0.000 0.742 143 K HN 0.280 nan 8.250 nan 0.000 0.458 144 D N 0.697 121.086 120.400 -0.017 0.000 2.349 144 D HA 0.136 4.777 4.640 0.002 0.000 0.214 144 D C 1.563 177.851 176.300 -0.020 0.000 1.063 144 D CA 0.148 54.137 54.000 -0.018 0.000 0.847 144 D CB 0.120 40.896 40.800 -0.040 0.000 0.933 144 D HN 0.234 nan 8.370 nan 0.000 0.513 145 I N 1.500 122.059 120.570 -0.018 0.000 2.179 145 I HA -0.176 3.995 4.170 0.002 0.000 0.242 145 I C -0.606 175.507 176.117 -0.007 0.000 1.088 145 I CA 1.137 62.423 61.300 -0.024 0.000 1.357 145 I CB -1.206 36.785 38.000 -0.016 0.000 1.051 145 I HN -0.029 nan 8.210 nan 0.000 0.409 146 P HA -0.198 nan 4.420 nan 0.000 0.215 146 P C 1.869 179.217 177.300 0.080 0.000 1.157 146 P CA 1.526 64.647 63.100 0.034 0.000 0.874 146 P CB 0.001 31.800 31.700 0.164 0.000 0.790 147 I N -0.802 119.887 120.570 0.199 0.000 2.252 147 I HA -0.115 4.056 4.170 0.002 0.000 0.245 147 I C 2.396 178.505 176.117 -0.014 0.000 1.102 147 I CA 2.007 63.422 61.300 0.190 0.000 1.385 147 I CB -1.897 36.160 38.000 0.097 0.000 1.064 147 I HN 0.024 nan 8.210 nan 0.000 0.414 148 G N 1.339 110.090 108.800 -0.081 0.000 2.442 148 G HA2 -0.223 3.738 3.960 0.002 0.000 0.219 148 G HA3 -0.223 3.738 3.960 0.002 0.000 0.219 148 G C 1.575 176.373 174.900 -0.170 0.000 1.141 148 G CA 0.399 45.389 45.100 -0.184 0.000 0.763 148 G HN 0.214 nan 8.290 nan 0.000 0.554 149 I N 1.617 122.125 120.570 -0.103 0.000 2.406 149 I HA 0.017 4.188 4.170 0.002 0.000 0.249 149 I C 3.214 179.276 176.117 -0.092 0.000 1.122 149 I CA 0.847 62.097 61.300 -0.083 0.000 1.431 149 I CB -1.299 36.660 38.000 -0.069 0.000 1.087 149 I HN 0.247 nan 8.210 nan 0.000 0.424 150 A N 1.230 123.979 122.820 -0.119 0.000 1.908 150 A HA -0.216 4.105 4.320 0.002 0.000 0.218 150 A C 2.463 180.027 177.584 -0.033 0.000 1.181 150 A CA 1.418 53.405 52.037 -0.083 0.000 0.627 150 A CB -0.539 18.467 19.000 0.010 0.000 0.818 150 A HN 0.318 nan 8.150 nan 0.000 0.445 151 R N -0.688 119.751 120.500 -0.101 0.000 2.081 151 R HA -0.078 4.263 4.340 0.002 0.000 0.235 151 R C 2.508 178.788 176.300 -0.034 0.000 1.131 151 R CA 1.224 57.223 56.100 -0.168 0.000 0.960 151 R CB -0.559 29.397 30.300 -0.574 0.000 0.856 151 R HN 0.533 nan 8.270 nan 0.000 0.436 152 A N 0.859 123.666 122.820 -0.022 0.000 1.877 152 A HA -0.106 4.215 4.320 0.002 0.000 0.216 152 A C 2.417 180.077 177.584 0.128 0.000 1.186 152 A CA 1.403 53.538 52.037 0.163 0.000 0.620 152 A CB -0.558 18.516 19.000 0.123 0.000 0.822 152 A HN 0.101 nan 8.150 nan 0.000 0.443 153 V N 0.009 119.963 119.914 0.066 0.000 2.358 153 V HA -0.247 3.874 4.120 0.002 0.000 0.246 153 V C 2.630 178.770 176.094 0.077 0.000 1.047 153 V CA 2.176 64.515 62.300 0.065 0.000 1.035 153 V CB -0.834 31.007 31.823 0.030 0.000 0.658 153 V HN 0.502 nan 8.190 nan 0.000 0.452 154 R N -0.260 120.282 120.500 0.071 0.000 2.092 154 R HA -0.121 4.220 4.340 0.002 0.000 0.231 154 R C 2.370 178.730 176.300 0.099 0.000 1.119 154 R CA 1.860 58.008 56.100 0.079 0.000 0.970 154 R CB -0.595 29.748 30.300 0.072 0.000 0.864 154 R HN 0.509 nan 8.270 nan 0.000 0.440 155 T N 0.667 115.300 114.554 0.132 0.000 2.857 155 T HA -0.044 4.307 4.350 0.002 0.000 0.266 155 T C 1.913 176.679 174.700 0.110 0.000 1.048 155 T CA 1.169 63.355 62.100 0.143 0.000 1.139 155 T CB -0.090 68.915 68.868 0.229 0.000 0.874 155 T HN 0.332 nan 8.240 nan 0.000 0.455 156 A N 1.416 124.306 122.820 0.116 0.000 1.898 156 A HA -0.018 4.303 4.320 0.002 0.000 0.216 156 A C 2.540 180.180 177.584 0.094 0.000 1.181 156 A CA 1.803 53.900 52.037 0.101 0.000 0.620 156 A CB -0.682 18.386 19.000 0.113 0.000 0.819 156 A HN 0.493 nan 8.150 nan 0.000 0.442 157 V N -2.306 117.670 119.914 0.103 0.000 3.431 157 V HA 0.165 4.286 4.120 0.002 0.000 0.253 157 V C 1.102 177.261 176.094 0.108 0.000 1.184 157 V CA 0.678 63.052 62.300 0.123 0.000 1.104 157 V CB -0.897 31.001 31.823 0.124 0.000 0.799 157 V HN 0.552 nan 8.190 nan 0.000 0.462 158 S N 0.199 115.950 115.700 0.085 0.000 2.693 158 S HA 0.714 5.185 4.470 0.002 0.000 0.276 158 S C 0.997 175.631 174.600 0.057 0.000 1.192 158 S CA 0.299 58.542 58.200 0.072 0.000 0.994 158 S CB 0.845 64.084 63.200 0.065 0.000 1.012 158 S HN 1.794 nan 8.310 nan 0.000 0.550 159 G N 1.544 110.373 108.800 0.048 0.000 2.627 159 G HA2 -0.353 3.609 3.960 0.002 0.000 0.312 159 G HA3 -0.353 3.609 3.960 0.002 0.000 0.312 159 G C -0.044 174.871 174.900 0.025 0.000 1.299 159 G CA 0.494 45.614 45.100 0.033 0.000 0.989 159 G HN 1.143 nan 8.290 nan 0.000 0.547 160 R N 1.813 122.314 120.500 0.002 0.000 2.351 160 R HA 0.398 4.739 4.340 0.002 0.000 0.318 160 R C -2.137 174.142 176.300 -0.035 0.000 1.055 160 R CA -0.937 55.147 56.100 -0.026 0.000 0.968 160 R CB 0.356 30.630 30.300 -0.044 0.000 0.974 160 R HN 0.291 nan 8.270 nan 0.000 0.439 161 P HA 0.273 nan 4.420 nan 0.000 0.272 161 P C -0.449 176.809 177.300 -0.070 0.000 1.230 161 P CA -0.187 62.883 63.100 -0.050 0.000 0.788 161 P CB 1.245 32.875 31.700 -0.116 0.000 0.949 162 G N -0.776 108.012 108.800 -0.020 0.000 2.341 162 G HA2 0.505 4.466 3.960 0.002 0.000 0.299 162 G HA3 0.505 4.466 3.960 0.002 0.000 0.299 162 G C -1.061 173.853 174.900 0.024 0.000 1.274 162 G CA -0.229 44.852 45.100 -0.032 0.000 0.853 162 G HN 0.597 nan 8.290 nan 0.000 0.493 163 G N -1.252 107.559 108.800 0.019 0.000 2.395 163 G HA2 0.606 4.567 3.960 0.002 0.000 0.283 163 G HA3 0.606 4.567 3.960 0.002 0.000 0.283 163 G C -0.704 174.244 174.900 0.080 0.000 1.178 163 G CA -0.185 44.954 45.100 0.065 0.000 0.837 163 G HN 1.059 nan 8.290 nan 0.000 0.518 164 V N 1.856 121.843 119.914 0.121 0.000 2.735 164 V HA 0.381 4.502 4.120 0.002 0.000 0.310 164 V C -1.145 175.080 176.094 0.218 0.000 1.061 164 V CA -0.906 61.477 62.300 0.139 0.000 0.913 164 V CB 1.763 33.693 31.823 0.179 0.000 1.005 164 V HN 0.710 nan 8.190 nan 0.000 0.428 165 Y N 4.091 124.434 120.300 0.072 0.000 2.341 165 Y HA 0.726 5.277 4.550 0.002 0.000 0.337 165 Y C -0.603 175.380 175.900 0.139 0.000 1.014 165 Y CA -1.053 57.121 58.100 0.124 0.000 1.111 165 Y CB 1.826 40.381 38.460 0.158 0.000 1.194 165 Y HN 0.358 nan 8.280 nan 0.000 0.462 166 V N 6.445 126.061 119.914 -0.496 0.000 2.376 166 V HA 0.201 4.322 4.120 0.002 0.000 0.287 166 V C -0.791 174.846 176.094 -0.762 0.000 1.015 166 V CA -0.958 61.082 62.300 -0.433 0.000 0.834 166 V CB 1.351 33.110 31.823 -0.107 0.000 1.001 166 V HN 0.786 nan 8.190 nan 0.000 0.428 167 D N 4.242 124.214 120.400 -0.714 0.000 2.264 167 D HA 0.504 5.145 4.640 0.002 0.000 0.250 167 D C -0.489 175.682 176.300 -0.214 0.000 1.113 167 D CA -0.081 53.652 54.000 -0.445 0.000 0.871 167 D CB 1.014 41.681 40.800 -0.223 0.000 1.167 167 D HN 0.477 nan 8.370 nan 0.000 0.447 168 L N 5.833 126.980 121.223 -0.126 0.000 2.408 168 L HA 0.386 4.727 4.340 0.002 0.000 0.257 168 L C -2.199 174.574 176.870 -0.162 0.000 1.053 168 L CA -2.017 52.722 54.840 -0.167 0.000 0.922 168 L CB 1.297 43.320 42.059 -0.060 0.000 1.261 168 L HN 0.280 nan 8.230 nan 0.000 0.458 169 P HA -0.044 nan 4.420 nan 0.000 0.265 169 P C 0.800 178.005 177.300 -0.158 0.000 1.187 169 P CA 0.171 63.197 63.100 -0.123 0.000 0.766 169 P CB 1.058 32.682 31.700 -0.125 0.000 0.820 170 A N 4.359 127.179 122.820 0.001 0.000 1.958 170 A HA -0.272 4.049 4.320 0.002 0.000 0.221 170 A C 1.870 179.452 177.584 -0.004 0.000 1.178 170 A CA 1.761 53.855 52.037 0.096 0.000 0.642 170 A CB -1.027 18.039 19.000 0.110 0.000 0.816 170 A HN 0.543 nan 8.150 nan 0.000 0.453 171 K N -1.096 119.257 120.400 -0.078 0.000 2.432 171 K HA 0.035 4.356 4.320 0.002 0.000 0.196 171 K C 1.659 178.146 176.600 -0.189 0.000 1.038 171 K CA 0.479 56.711 56.287 -0.092 0.000 0.986 171 K CB -0.180 32.282 32.500 -0.063 0.000 0.782 171 K HN 0.419 nan 8.250 nan 0.000 0.485 172 L N 0.339 121.345 121.223 -0.362 0.000 2.046 172 L HA -0.139 4.202 4.340 0.002 0.000 0.208 172 L C 1.561 178.133 176.870 -0.498 0.000 1.077 172 L CA 1.826 56.374 54.840 -0.488 0.000 0.747 172 L CB -0.412 41.206 42.059 -0.736 0.000 0.896 172 L HN 0.027 nan 8.230 nan 0.000 0.432 173 F N -0.314 119.416 119.950 -0.366 0.000 2.259 173 F HA 0.069 4.598 4.527 0.002 0.000 0.298 173 F C 2.432 177.897 175.800 -0.558 0.000 1.088 173 F CA 1.046 58.594 58.000 -0.754 0.000 1.358 173 F CB -1.341 36.784 39.000 -1.458 0.000 1.040 173 F HN 0.171 nan 8.300 nan 0.000 0.505 174 G N -0.830 107.897 108.800 -0.122 0.000 2.920 174 G HA2 -0.006 3.955 3.960 0.002 0.000 0.208 174 G HA3 -0.006 3.955 3.960 0.002 0.000 0.208 174 G C 0.573 175.478 174.900 0.007 0.000 1.159 174 G CA -0.226 44.879 45.100 0.008 0.000 0.784 174 G HN 0.238 nan 8.290 nan 0.000 0.535 175 Q N 0.847 120.623 119.800 -0.041 0.000 2.392 175 Q HA 0.381 4.722 4.340 0.002 0.000 0.262 175 Q C 0.377 176.386 176.000 0.015 0.000 1.003 175 Q CA 0.324 56.113 55.803 -0.023 0.000 0.888 175 Q CB 0.781 29.486 28.738 -0.055 0.000 1.260 175 Q HN 0.341 nan 8.270 nan 0.000 0.435 176 T N -0.760 113.808 114.554 0.023 0.000 2.940 176 T HA 0.851 5.202 4.350 0.002 0.000 0.288 176 T C -0.477 174.239 174.700 0.027 0.000 1.045 176 T CA -0.859 61.265 62.100 0.040 0.000 1.018 176 T CB 1.364 70.258 68.868 0.043 0.000 1.151 176 T HN 0.614 nan 8.240 nan 0.000 0.529 177 I N 0.623 121.212 120.570 0.032 0.000 2.842 177 I HA 0.389 4.560 4.170 0.002 0.000 0.296 177 I C -0.593 175.538 176.117 0.025 0.000 1.538 177 I CA -0.698 60.616 61.300 0.024 0.000 0.994 177 I CB 2.180 40.194 38.000 0.024 0.000 1.372 177 I HN 1.059 nan 8.210 nan 0.000 0.478 178 S N 4.525 120.236 115.700 0.018 0.000 2.549 178 S HA 0.141 4.612 4.470 0.002 0.000 0.283 178 S C 1.062 175.673 174.600 0.018 0.000 1.320 178 S CA -0.338 57.871 58.200 0.015 0.000 1.058 178 S CB 1.577 64.783 63.200 0.011 0.000 0.882 178 S HN 0.517 nan 8.310 nan 0.000 0.498 179 V N 3.243 123.165 119.914 0.013 0.000 2.317 179 V HA -0.223 3.898 4.120 0.002 0.000 0.251 179 V C 2.762 178.865 176.094 0.016 0.000 1.065 179 V CA 2.569 64.877 62.300 0.012 0.000 1.049 179 V CB -1.108 30.715 31.823 0.000 0.000 0.651 179 V HN 1.088 nan 8.190 nan 0.000 0.450 180 E N -0.676 119.531 120.200 0.013 0.000 2.085 180 E HA -0.262 4.089 4.350 0.002 0.000 0.194 180 E C 2.267 178.877 176.600 0.017 0.000 0.994 180 E CA 1.365 57.773 56.400 0.013 0.000 0.801 180 E CB -0.021 29.685 29.700 0.009 0.000 0.743 180 E HN 0.532 nan 8.360 nan 0.000 0.453 181 E N 0.064 120.274 120.200 0.018 0.000 2.072 181 E HA -0.116 4.235 4.350 0.002 0.000 0.190 181 E C 1.939 178.557 176.600 0.030 0.000 0.982 181 E CA 0.930 57.342 56.400 0.020 0.000 0.803 181 E CB -0.273 29.436 29.700 0.017 0.000 0.755 181 E HN 0.345 nan 8.360 nan 0.000 0.453 182 A N 1.645 124.485 122.820 0.034 0.000 1.892 182 A HA -0.265 4.057 4.320 0.002 0.000 0.218 182 A C 1.964 179.579 177.584 0.052 0.000 1.188 182 A CA 2.065 54.129 52.037 0.046 0.000 0.631 182 A CB -1.015 18.014 19.000 0.049 0.000 0.822 182 A HN 0.360 nan 8.150 nan 0.000 0.447 183 N N -0.763 117.963 118.700 0.044 0.000 2.104 183 N HA -0.198 4.543 4.740 0.002 0.000 0.190 183 N C 1.850 177.393 175.510 0.054 0.000 1.024 183 N CA 1.522 54.600 53.050 0.046 0.000 0.853 183 N CB -0.173 38.334 38.487 0.033 0.000 1.008 183 N HN 0.571 nan 8.380 nan 0.000 0.424 184 K N 1.236 121.663 120.400 0.044 0.000 2.097 184 K HA -0.047 4.274 4.320 0.002 0.000 0.206 184 K C 1.766 178.400 176.600 0.057 0.000 1.049 184 K CA 0.914 57.224 56.287 0.040 0.000 0.933 184 K CB 0.026 32.540 32.500 0.023 0.000 0.717 184 K HN 0.130 nan 8.250 nan 0.000 0.442 185 L N 0.621 121.885 121.223 0.068 0.000 2.179 185 L HA 0.026 4.367 4.340 0.002 0.000 0.208 185 L C 0.636 177.629 176.870 0.204 0.000 1.096 185 L CA 0.019 54.919 54.840 0.101 0.000 0.779 185 L CB -0.138 41.967 42.059 0.078 0.000 0.922 185 L HN 0.112 nan 8.230 nan 0.000 0.443 186 L N 1.115 122.433 121.223 0.159 0.000 2.455 186 L HA 0.114 4.456 4.340 0.002 0.000 0.272 186 L C -0.416 176.596 176.870 0.237 0.000 1.174 186 L CA 0.146 55.078 54.840 0.153 0.000 0.869 186 L CB 0.310 42.417 42.059 0.080 0.000 1.130 186 L HN 0.011 nan 8.230 nan 0.000 0.474 187 F N 1.420 121.379 119.950 0.015 0.000 2.713 187 F HA 0.549 5.077 4.527 0.002 0.000 0.311 187 F C -1.137 174.672 175.800 0.016 0.000 1.141 187 F CA -1.444 56.563 58.000 0.012 0.000 0.939 187 F CB 1.507 40.510 39.000 0.005 0.000 1.325 187 F HN 0.189 nan 8.300 nan 0.000 0.453 188 K N 2.808 123.203 120.400 -0.009 0.000 2.339 188 K HA 0.546 4.867 4.320 0.002 0.000 0.264 188 K C -2.788 173.848 176.600 0.060 0.000 0.986 188 K CA -1.842 54.386 56.287 -0.098 0.000 0.866 188 K CB 1.256 33.752 32.500 -0.007 0.000 1.103 188 K HN 0.433 nan 8.250 nan 0.000 0.441 189 P HA -0.095 nan 4.420 nan 0.000 0.261 189 P C -0.571 176.790 177.300 0.103 0.000 1.173 189 P CA 0.080 63.261 63.100 0.135 0.000 0.760 189 P CB 0.272 32.001 31.700 0.048 0.000 0.783 190 I N 3.538 124.179 120.570 0.118 0.000 2.379 190 I HA 0.032 4.203 4.170 0.002 0.000 0.290 190 I C 0.816 176.969 176.117 0.059 0.000 1.063 190 I CA 0.349 61.694 61.300 0.075 0.000 1.351 190 I CB -0.322 37.717 38.000 0.066 0.000 1.410 190 I HN 0.557 nan 8.210 nan 0.000 0.505 191 D N 7.443 127.870 120.400 0.045 0.000 2.760 191 D HA -0.117 4.524 4.640 0.002 0.000 0.244 191 D C -1.519 174.807 176.300 0.043 0.000 1.123 191 D CA 0.166 54.188 54.000 0.038 0.000 0.719 191 D CB -0.077 40.743 40.800 0.033 0.000 1.045 191 D HN 0.413 nan 8.370 nan 0.000 0.426 192 P HA 0.071 nan 4.420 nan 0.000 0.229 192 P C 0.167 177.500 177.300 0.055 0.000 1.160 192 P CA 0.807 63.938 63.100 0.052 0.000 0.777 192 P CB 0.445 32.173 31.700 0.047 0.000 0.814 193 A N 1.486 124.336 122.820 0.051 0.000 2.978 193 A HA 0.530 4.851 4.320 0.002 0.000 0.341 193 A C -2.392 175.219 177.584 0.045 0.000 1.105 193 A CA -1.258 50.814 52.037 0.058 0.000 0.819 193 A CB 0.196 19.236 19.000 0.068 0.000 1.080 193 A HN 0.044 nan 8.150 nan 0.000 0.476 194 P HA 0.477 nan 4.420 nan 0.000 0.276 194 P C 0.130 177.448 177.300 0.031 0.000 1.244 194 P CA -0.155 62.965 63.100 0.033 0.000 0.801 194 P CB 1.217 32.936 31.700 0.032 0.000 1.006 195 A N 2.573 125.407 122.820 0.023 0.000 2.498 195 A HA 0.193 4.514 4.320 0.002 0.000 0.239 195 A C 0.175 177.771 177.584 0.021 0.000 1.068 195 A CA 0.083 52.132 52.037 0.020 0.000 0.766 195 A CB -0.246 18.762 19.000 0.014 0.000 1.003 195 A HN 0.494 nan 8.150 nan 0.000 0.497 196 Q N 1.638 121.451 119.800 0.022 0.000 2.309 196 Q HA 0.456 4.797 4.340 0.002 0.000 0.270 196 Q C -1.224 174.786 176.000 0.016 0.000 1.023 196 Q CA -0.024 55.791 55.803 0.020 0.000 0.758 196 Q CB 1.854 30.606 28.738 0.022 0.000 1.247 196 Q HN 0.711 nan 8.270 nan 0.000 0.455 197 I N 4.490 125.068 120.570 0.014 0.000 2.359 197 I HA 0.365 4.536 4.170 0.002 0.000 0.294 197 I C -1.845 174.278 176.117 0.011 0.000 0.987 197 I CA -1.888 59.419 61.300 0.011 0.000 1.225 197 I CB 1.451 39.457 38.000 0.010 0.000 1.366 197 I HN 0.285 nan 8.210 nan 0.000 0.466 198 P HA 0.318 nan 4.420 nan 0.000 0.276 198 P C -0.669 176.635 177.300 0.008 0.000 1.244 198 P CA -0.491 62.615 63.100 0.009 0.000 0.801 198 P CB 0.845 32.552 31.700 0.010 0.000 1.006 199 A N 1.259 124.083 122.820 0.007 0.000 2.366 199 A HA 0.078 4.399 4.320 0.002 0.000 0.249 199 A C 1.484 179.072 177.584 0.006 0.000 1.084 199 A CA -0.268 51.773 52.037 0.006 0.000 0.794 199 A CB -0.257 18.746 19.000 0.005 0.000 1.034 199 A HN 0.655 nan 8.150 nan 0.000 0.491 200 E N 0.523 120.727 120.200 0.006 0.000 2.086 200 E HA -0.309 4.042 4.350 0.002 0.000 0.200 200 E C 1.257 177.861 176.600 0.005 0.000 1.012 200 E CA 2.242 58.645 56.400 0.005 0.000 0.812 200 E CB -0.204 29.499 29.700 0.005 0.000 0.743 200 E HN 0.944 nan 8.360 nan 0.000 0.453 201 D N 0.067 120.470 120.400 0.005 0.000 2.269 201 D HA -0.045 4.597 4.640 0.002 0.000 0.208 201 D C 1.743 178.047 176.300 0.006 0.000 0.963 201 D CA 1.006 55.009 54.000 0.005 0.000 0.864 201 D CB -0.057 40.746 40.800 0.004 0.000 0.936 201 D HN 0.159 nan 8.370 nan 0.000 0.505 202 A N 0.879 123.703 122.820 0.006 0.000 1.898 202 A HA -0.039 4.282 4.320 0.002 0.000 0.216 202 A C 2.206 179.796 177.584 0.010 0.000 1.181 202 A CA 0.838 52.880 52.037 0.008 0.000 0.620 202 A CB -0.499 18.506 19.000 0.008 0.000 0.819 202 A HN 0.216 nan 8.150 nan 0.000 0.442 203 I N -0.033 120.542 120.570 0.009 0.000 2.202 203 I HA -0.201 3.970 4.170 0.002 0.000 0.242 203 I C 2.944 179.067 176.117 0.010 0.000 1.091 203 I CA 1.467 62.774 61.300 0.010 0.000 1.368 203 I CB -1.539 36.467 38.000 0.009 0.000 1.058 203 I HN 0.358 nan 8.210 nan 0.000 0.410 204 A N 0.685 123.509 122.820 0.008 0.000 1.933 204 A HA -0.232 4.090 4.320 0.002 0.000 0.218 204 A C 2.530 180.118 177.584 0.006 0.000 1.175 204 A CA 1.588 53.628 52.037 0.006 0.000 0.628 204 A CB -0.672 18.331 19.000 0.005 0.000 0.814 204 A HN 0.336 nan 8.150 nan 0.000 0.444 205 R N -0.482 120.022 120.500 0.006 0.000 2.081 205 R HA -0.093 4.248 4.340 0.002 0.000 0.235 205 R C 2.338 178.643 176.300 0.008 0.000 1.131 205 R CA 1.371 57.474 56.100 0.006 0.000 0.960 205 R CB -0.379 29.924 30.300 0.006 0.000 0.856 205 R HN 0.451 nan 8.270 nan 0.000 0.436 206 A N 0.654 123.482 122.820 0.012 0.000 1.902 206 A HA -0.103 4.218 4.320 0.002 0.000 0.217 206 A C 2.321 179.914 177.584 0.014 0.000 1.181 206 A CA 1.682 53.729 52.037 0.017 0.000 0.623 206 A CB -0.718 18.295 19.000 0.021 0.000 0.818 206 A HN 0.526 nan 8.150 nan 0.000 0.443 207 A N -0.047 122.780 122.820 0.012 0.000 1.930 207 A HA -0.148 4.173 4.320 0.002 0.000 0.217 207 A C 1.710 179.299 177.584 0.008 0.000 1.175 207 A CA 1.882 53.926 52.037 0.012 0.000 0.627 207 A CB -0.492 18.514 19.000 0.010 0.000 0.815 207 A HN 0.460 nan 8.150 nan 0.000 0.443 208 D N -0.142 120.261 120.400 0.004 0.000 2.149 208 D HA -0.050 4.591 4.640 0.002 0.000 0.201 208 D C 1.930 178.227 176.300 -0.005 0.000 0.972 208 D CA 0.510 54.509 54.000 -0.000 0.000 0.835 208 D CB -0.352 40.447 40.800 -0.002 0.000 0.966 208 D HN 0.387 nan 8.370 nan 0.000 0.476 209 L N 0.497 121.718 121.223 -0.005 0.000 2.013 209 L HA -0.188 4.153 4.340 0.002 0.000 0.212 209 L C 2.385 179.247 176.870 -0.013 0.000 1.073 209 L CA 1.070 55.902 54.840 -0.012 0.000 0.753 209 L CB -0.249 41.806 42.059 -0.007 0.000 0.890 209 L HN 0.044 nan 8.230 nan 0.000 0.432 210 I N -0.517 120.053 120.570 0.000 0.000 2.179 210 I HA -0.328 3.843 4.170 0.002 0.000 0.242 210 I C 2.524 178.642 176.117 0.003 0.000 1.088 210 I CA 1.338 62.642 61.300 0.007 0.000 1.357 210 I CB -0.268 37.746 38.000 0.023 0.000 1.051 210 I HN 0.196 nan 8.210 nan 0.000 0.409 211 K N 0.671 121.073 120.400 0.003 0.000 2.063 211 K HA -0.145 4.176 4.320 0.002 0.000 0.208 211 K C 1.452 178.048 176.600 -0.006 0.000 1.048 211 K CA 1.413 57.702 56.287 0.003 0.000 0.928 211 K CB -0.173 32.329 32.500 0.004 0.000 0.713 211 K HN 0.322 nan 8.250 nan 0.000 0.442 212 N N 0.422 119.113 118.700 -0.016 0.000 2.398 212 N HA 0.049 4.790 4.740 0.002 0.000 0.188 212 N C -0.224 175.259 175.510 -0.045 0.000 1.122 212 N CA 0.104 53.139 53.050 -0.026 0.000 0.866 212 N CB 0.369 38.841 38.487 -0.025 0.000 0.970 212 N HN 0.103 nan 8.380 nan 0.000 0.462 213 A N 1.001 123.791 122.820 -0.050 0.000 2.462 213 A HA 0.144 4.465 4.320 0.002 0.000 0.243 213 A C 1.198 178.716 177.584 -0.110 0.000 1.076 213 A CA 0.107 52.091 52.037 -0.089 0.000 0.773 213 A CB 0.728 19.679 19.000 -0.081 0.000 1.010 213 A HN -0.016 nan 8.150 nan 0.000 0.493 214 K N 1.037 121.329 120.400 -0.179 0.000 2.313 214 K HA 0.102 4.423 4.320 0.002 0.000 0.197 214 K C 0.245 176.606 176.600 -0.398 0.000 1.061 214 K CA 0.796 56.964 56.287 -0.199 0.000 0.980 214 K CB 0.437 32.834 32.500 -0.172 0.000 0.888 214 K HN 0.734 nan 8.250 nan 0.000 0.502 215 R N 1.473 121.574 120.500 -0.664 0.000 2.674 215 R HA 0.221 4.562 4.340 0.002 0.000 0.270 215 R C -2.633 173.088 176.300 -0.965 0.000 1.492 215 R CA -1.252 53.901 56.100 -1.578 0.000 1.624 215 R CB 1.334 30.521 30.300 -1.856 0.000 1.307 215 R HN 0.027 nan 8.270 nan 0.000 0.683 216 P HA 0.205 nan 4.420 nan 0.000 0.276 216 P C -0.509 176.960 177.300 0.281 0.000 1.244 216 P CA -0.326 62.770 63.100 -0.007 0.000 0.801 216 P CB 1.871 33.596 31.700 0.041 0.000 1.006 217 V N 2.700 122.751 119.914 0.228 0.000 3.012 217 V HA 0.448 4.569 4.120 0.002 0.000 0.307 217 V C -0.857 175.365 176.094 0.213 0.000 1.166 217 V CA -0.972 61.491 62.300 0.272 0.000 0.974 217 V CB 2.171 34.166 31.823 0.286 0.000 1.040 217 V HN 0.332 nan 8.190 nan 0.000 0.428 218 I N 6.222 126.922 120.570 0.218 0.000 2.355 218 I HA 0.444 4.615 4.170 0.002 0.000 0.288 218 I C -0.422 175.823 176.117 0.212 0.000 0.999 218 I CA -0.462 60.957 61.300 0.198 0.000 1.163 218 I CB 1.740 39.849 38.000 0.181 0.000 1.316 218 I HN 0.388 nan 8.210 nan 0.000 0.454 219 M N 7.643 127.357 119.600 0.190 0.000 2.080 219 M HA 0.426 4.907 4.480 0.002 0.000 0.350 219 M C -0.665 175.720 176.300 0.142 0.000 1.173 219 M CA -0.369 55.035 55.300 0.174 0.000 1.052 219 M CB 1.073 33.788 32.600 0.192 0.000 1.577 219 M HN 0.379 nan 8.290 nan 0.000 0.455 220 L N 2.978 124.289 121.223 0.146 0.000 2.272 220 L HA 0.668 5.009 4.340 0.002 0.000 0.289 220 L C 0.817 177.744 176.870 0.094 0.000 1.032 220 L CA -0.582 54.323 54.840 0.109 0.000 0.810 220 L CB 1.403 43.525 42.059 0.105 0.000 1.205 220 L HN 0.752 nan 8.230 nan 0.000 0.422 221 G N 1.486 110.334 108.800 0.079 0.000 2.552 221 G HA2 0.316 4.277 3.960 0.002 0.000 0.318 221 G HA3 0.316 4.277 3.960 0.002 0.000 0.318 221 G C 0.583 175.546 174.900 0.106 0.000 1.240 221 G CA -0.561 44.581 45.100 0.070 0.000 1.002 221 G HN 0.795 nan 8.290 nan 0.000 0.493 222 K N -1.163 119.309 120.400 0.121 0.000 2.362 222 K HA 0.058 4.379 4.320 0.002 0.000 0.200 222 K C 2.003 178.790 176.600 0.311 0.000 1.046 222 K CA 1.210 57.638 56.287 0.235 0.000 0.952 222 K CB -0.134 32.491 32.500 0.209 0.000 0.753 222 K HN 0.436 nan 8.250 nan 0.000 0.466 223 G N 1.484 110.399 108.800 0.191 0.000 2.418 223 G HA2 -0.262 3.699 3.960 0.002 0.000 0.217 223 G HA3 -0.262 3.699 3.960 0.002 0.000 0.217 223 G C 1.691 176.709 174.900 0.196 0.000 1.158 223 G CA 0.787 45.998 45.100 0.184 0.000 0.771 223 G HN 0.453 nan 8.290 nan 0.000 0.545 224 A N 0.885 123.787 122.820 0.137 0.000 1.968 224 A HA 0.399 4.721 4.320 0.002 0.000 0.217 224 A C 2.747 180.380 177.584 0.082 0.000 1.169 224 A CA 1.955 54.047 52.037 0.092 0.000 0.638 224 A CB -0.544 18.492 19.000 0.059 0.000 0.812 224 A HN 0.680 nan 8.150 nan 0.000 0.446 225 A N -1.435 121.462 122.820 0.128 0.000 1.897 225 A HA -0.062 4.259 4.320 0.002 0.000 0.215 225 A C 2.101 179.691 177.584 0.011 0.000 1.181 225 A CA 1.460 53.552 52.037 0.092 0.000 0.620 225 A CB -0.815 18.301 19.000 0.194 0.000 0.821 225 A HN 0.711 nan 8.150 nan 0.000 0.443 226 Y N 0.876 121.162 120.300 -0.024 0.000 2.256 226 Y HA -0.107 4.444 4.550 0.002 0.000 0.288 226 Y C 2.430 178.264 175.900 -0.110 0.000 1.155 226 Y CA 1.074 59.080 58.100 -0.156 0.000 1.203 226 Y CB -0.325 38.161 38.460 0.044 0.000 0.980 226 Y HN 0.301 nan 8.280 nan 0.000 0.530 227 A N -0.007 122.786 122.820 -0.045 0.000 2.070 227 A HA -0.166 4.155 4.320 0.002 0.000 0.220 227 A C 1.066 178.543 177.584 -0.179 0.000 1.159 227 A CA 1.128 53.109 52.037 -0.093 0.000 0.656 227 A CB -0.555 18.457 19.000 0.020 0.000 0.800 227 A HN 0.646 nan 8.150 nan 0.000 0.453 228 Q N -2.010 117.677 119.800 -0.188 0.000 2.453 228 Q HA -0.205 4.136 4.340 0.002 0.000 0.330 228 Q C -0.177 175.760 176.000 -0.105 0.000 1.417 228 Q CA 0.526 56.231 55.803 -0.163 0.000 0.902 228 Q CB -2.481 26.132 28.738 -0.209 0.000 1.154 228 Q HN 1.137 nan 8.270 nan 0.000 0.395 229 C N -2.560 116.694 119.300 -0.077 0.000 3.359 229 C HA 0.301 4.762 4.460 0.002 0.000 0.194 229 C C 1.045 176.002 174.990 -0.056 0.000 1.659 229 C CA -0.897 58.087 59.018 -0.057 0.000 1.338 229 C CB 0.254 27.968 27.740 -0.042 0.000 2.109 229 C HN 0.342 nan 8.230 nan 0.000 0.518 230 D N 1.458 121.821 120.400 -0.061 0.000 2.144 230 D HA -0.118 4.523 4.640 0.002 0.000 0.199 230 D C 1.351 177.612 176.300 -0.066 0.000 0.984 230 D CA 1.637 55.598 54.000 -0.065 0.000 0.834 230 D CB 0.142 40.906 40.800 -0.059 0.000 0.955 230 D HN 0.557 nan 8.370 nan 0.000 0.465 231 D N 0.560 120.929 120.400 -0.052 0.000 2.194 231 D HA -0.080 4.561 4.640 0.002 0.000 0.204 231 D C 2.008 178.281 176.300 -0.045 0.000 0.964 231 D CA 0.525 54.498 54.000 -0.044 0.000 0.846 231 D CB 0.023 40.803 40.800 -0.032 0.000 0.962 231 D HN 0.155 nan 8.370 nan 0.000 0.490 232 E N 0.664 120.839 120.200 -0.042 0.000 2.051 232 E HA -0.108 4.243 4.350 0.002 0.000 0.192 232 E C 2.449 179.020 176.600 -0.049 0.000 0.991 232 E CA 0.470 56.848 56.400 -0.037 0.000 0.799 232 E CB -0.221 29.461 29.700 -0.029 0.000 0.748 232 E HN 0.387 nan 8.360 nan 0.000 0.449 233 I N 0.502 121.033 120.570 -0.065 0.000 2.315 233 I HA -0.230 3.941 4.170 0.002 0.000 0.248 233 I C 2.790 178.821 176.117 -0.143 0.000 1.117 233 I CA 0.890 62.135 61.300 -0.092 0.000 1.404 233 I CB -0.241 37.700 38.000 -0.099 0.000 1.071 233 I HN 0.016 nan 8.210 nan 0.000 0.419 234 R N 1.171 121.583 120.500 -0.148 0.000 2.092 234 R HA -0.119 4.222 4.340 0.002 0.000 0.231 234 R C 2.382 178.616 176.300 -0.109 0.000 1.119 234 R CA 1.392 57.383 56.100 -0.182 0.000 0.970 234 R CB -0.168 30.050 30.300 -0.137 0.000 0.864 234 R HN 0.329 nan 8.270 nan 0.000 0.440 235 A N 0.982 123.764 122.820 -0.063 0.000 1.972 235 A HA -0.150 4.171 4.320 0.002 0.000 0.219 235 A C 1.982 179.550 177.584 -0.026 0.000 1.169 235 A CA 1.008 53.027 52.037 -0.030 0.000 0.635 235 A CB -0.458 18.530 19.000 -0.020 0.000 0.810 235 A HN 0.371 nan 8.150 nan 0.000 0.446 236 L N -0.174 121.025 121.223 -0.040 0.000 2.027 236 L HA -0.095 4.246 4.340 0.002 0.000 0.206 236 L C 2.394 179.250 176.870 -0.022 0.000 1.074 236 L CA 1.847 56.672 54.840 -0.025 0.000 0.745 236 L CB -0.494 41.549 42.059 -0.027 0.000 0.898 236 L HN 0.150 nan 8.230 nan 0.000 0.433 237 V N -0.153 119.720 119.914 -0.068 0.000 2.261 237 V HA -0.286 3.835 4.120 0.002 0.000 0.246 237 V C 2.420 178.520 176.094 0.010 0.000 1.047 237 V CA 2.176 64.437 62.300 -0.064 0.000 1.015 237 V CB -0.678 30.990 31.823 -0.258 0.000 0.642 237 V HN 0.507 nan 8.190 nan 0.000 0.446 238 E N -0.551 119.654 120.200 0.009 0.000 2.347 238 E HA -0.163 4.188 4.350 0.002 0.000 0.196 238 E C 2.085 178.721 176.600 0.060 0.000 1.008 238 E CA 0.809 57.254 56.400 0.076 0.000 0.852 238 E CB 0.020 29.775 29.700 0.091 0.000 0.783 238 E HN 0.695 nan 8.360 nan 0.000 0.505 239 E N -0.183 120.040 120.200 0.039 0.000 2.166 239 E HA -0.072 4.279 4.350 0.002 0.000 0.192 239 E C 2.139 178.765 176.600 0.043 0.000 0.967 239 E CA 1.334 57.755 56.400 0.036 0.000 0.840 239 E CB 0.237 29.951 29.700 0.023 0.000 0.795 239 E HN 0.224 nan 8.360 nan 0.000 0.470 240 T N -2.539 112.044 114.554 0.048 0.000 3.014 240 T HA 0.099 4.450 4.350 0.002 0.000 0.263 240 T C 1.708 176.456 174.700 0.081 0.000 1.078 240 T CA 0.583 62.719 62.100 0.059 0.000 1.135 240 T CB 0.123 69.026 68.868 0.059 0.000 0.895 240 T HN 0.259 nan 8.240 nan 0.000 0.480 241 G N 1.539 110.394 108.800 0.092 0.000 2.153 241 G HA2 -0.219 3.742 3.960 0.002 0.000 0.252 241 G HA3 -0.219 3.742 3.960 0.002 0.000 0.252 241 G C 0.016 175.003 174.900 0.146 0.000 0.994 241 G CA 0.179 45.348 45.100 0.114 0.000 0.698 241 G HN 0.690 nan 8.290 nan 0.000 0.521 242 I N 1.460 122.123 120.570 0.155 0.000 2.441 242 I HA 0.243 4.414 4.170 0.002 0.000 0.287 242 I C -1.678 174.573 176.117 0.223 0.000 1.049 242 I CA -2.292 59.126 61.300 0.197 0.000 1.381 242 I CB 1.087 39.193 38.000 0.176 0.000 1.409 242 I HN -0.133 nan 8.210 nan 0.000 0.523 243 P HA -0.016 nan 4.420 nan 0.000 0.264 243 P C -0.924 176.502 177.300 0.210 0.000 1.183 243 P CA 0.293 63.475 63.100 0.136 0.000 0.763 243 P CB 0.224 31.928 31.700 0.007 0.000 0.807 244 F N 2.281 122.253 119.950 0.035 0.000 2.611 244 F HA 0.830 5.359 4.527 0.002 0.000 0.324 244 F C -1.697 174.113 175.800 0.018 0.000 1.061 244 F CA -1.392 56.626 58.000 0.029 0.000 0.954 244 F CB 1.268 40.263 39.000 -0.008 0.000 1.301 244 F HN 0.016 nan 8.300 nan 0.000 0.482 245 L N 2.661 123.945 121.223 0.103 0.000 2.505 245 L HA 0.512 4.853 4.340 0.002 0.000 0.266 245 L C -2.814 174.144 176.870 0.147 0.000 0.954 245 L CA -1.815 53.010 54.840 -0.026 0.000 0.852 245 L CB 2.949 44.999 42.059 -0.016 0.000 1.282 245 L HN 0.463 nan 8.230 nan 0.000 0.403 246 P HA 0.368 nan 4.420 nan 0.000 0.296 246 P C -0.938 176.400 177.300 0.064 0.000 1.301 246 P CA -0.723 62.465 63.100 0.146 0.000 0.862 246 P CB 1.534 33.342 31.700 0.180 0.000 1.046 247 M N 1.439 121.072 119.600 0.055 0.000 2.114 247 M HA 0.175 4.656 4.480 0.002 0.000 0.293 247 M C 2.124 178.435 176.300 0.018 0.000 1.201 247 M CA 0.161 55.467 55.300 0.010 0.000 1.107 247 M CB -0.590 32.006 32.600 -0.007 0.000 1.405 247 M HN 0.575 nan 8.290 nan 0.000 0.486 248 G N 0.835 109.629 108.800 -0.009 0.000 2.513 248 G HA2 -0.214 3.747 3.960 0.002 0.000 0.219 248 G HA3 -0.214 3.747 3.960 0.002 0.000 0.219 248 G C 1.197 176.118 174.900 0.035 0.000 1.160 248 G CA 0.915 46.018 45.100 0.006 0.000 0.767 248 G HN 0.633 nan 8.290 nan 0.000 0.571 249 M N 0.692 120.316 119.600 0.041 0.000 2.495 249 M HA 0.316 4.797 4.480 0.002 0.000 0.237 249 M C 2.331 178.707 176.300 0.127 0.000 1.131 249 M CA 0.308 55.648 55.300 0.066 0.000 1.032 249 M CB 0.696 33.298 32.600 0.002 0.000 1.513 249 M HN 0.293 nan 8.290 nan 0.000 0.488 250 A N 0.374 123.260 122.820 0.109 0.000 2.218 250 A HA 0.104 4.425 4.320 0.002 0.000 0.209 250 A C 0.637 178.290 177.584 0.115 0.000 1.168 250 A CA 0.007 52.116 52.037 0.121 0.000 0.804 250 A CB -0.126 18.940 19.000 0.111 0.000 0.834 250 A HN 0.299 nan 8.150 nan 0.000 0.482 251 K N -0.245 120.218 120.400 0.104 0.000 2.484 251 K HA 0.290 4.612 4.320 0.002 0.000 0.280 251 K C 1.190 177.848 176.600 0.097 0.000 1.013 251 K CA 0.806 57.154 56.287 0.102 0.000 1.029 251 K CB 0.073 32.620 32.500 0.078 0.000 0.902 251 K HN 0.571 nan 8.250 nan 0.000 0.481 252 G N 1.910 110.770 108.800 0.101 0.000 2.217 252 G HA2 -0.273 3.688 3.960 0.002 0.000 0.246 252 G HA3 -0.273 3.688 3.960 0.002 0.000 0.246 252 G C 0.597 175.527 174.900 0.050 0.000 0.990 252 G CA 0.234 45.380 45.100 0.077 0.000 0.627 252 G HN 0.528 nan 8.290 nan 0.000 0.522 253 L N 0.104 121.353 121.223 0.043 0.000 1.970 253 L HA 0.318 4.659 4.340 0.002 0.000 0.212 253 L C 1.285 178.119 176.870 -0.061 0.000 1.071 253 L CA 1.926 56.762 54.840 -0.007 0.000 0.751 253 L CB -0.708 41.349 42.059 -0.004 0.000 0.889 253 L HN 0.320 nan 8.230 nan 0.000 0.432 254 L N 0.028 121.187 121.223 -0.107 0.000 2.343 254 L HA 0.414 4.755 4.340 0.002 0.000 0.275 254 L C -2.096 174.819 176.870 0.076 0.000 1.056 254 L CA -1.724 53.041 54.840 -0.125 0.000 0.804 254 L CB 0.244 41.994 42.059 -0.514 0.000 1.203 254 L HN -0.018 nan 8.230 nan 0.000 0.440 255 P HA 0.041 nan 4.420 nan 0.000 0.265 255 P C -0.293 177.142 177.300 0.225 0.000 1.193 255 P CA -0.016 63.178 63.100 0.155 0.000 0.765 255 P CB 0.523 32.308 31.700 0.142 0.000 0.823 256 D N 1.235 121.731 120.400 0.159 0.000 2.309 256 D HA -0.124 4.517 4.640 0.002 0.000 0.212 256 D C 1.198 177.562 176.300 0.107 0.000 0.968 256 D CA 1.147 55.230 54.000 0.138 0.000 0.882 256 D CB -0.493 40.356 40.800 0.081 0.000 0.918 256 D HN 0.596 nan 8.370 nan 0.000 0.503 257 N N -0.481 118.284 118.700 0.109 0.000 2.270 257 N HA -0.112 4.629 4.740 0.002 0.000 0.198 257 N C 0.568 176.143 175.510 0.108 0.000 1.117 257 N CA -0.355 52.739 53.050 0.074 0.000 0.845 257 N CB 0.025 38.534 38.487 0.038 0.000 0.980 257 N HN 0.114 nan 8.380 nan 0.000 0.486 258 H N 3.082 122.218 119.070 0.111 0.000 3.064 258 H HA 0.021 4.578 4.556 0.002 0.000 0.329 258 H C -1.195 174.197 175.328 0.108 0.000 1.020 258 H CA -0.505 55.633 56.048 0.151 0.000 1.402 258 H CB 1.380 31.328 29.762 0.310 0.000 1.379 258 H HN 0.181 nan 8.280 nan 0.000 0.594 259 P HA -0.120 nan 4.420 nan 0.000 0.225 259 P C 0.595 177.957 177.300 0.102 0.000 1.148 259 P CA 1.166 64.255 63.100 -0.018 0.000 0.779 259 P CB 0.239 31.877 31.700 -0.103 0.000 0.780 260 Q N -0.503 119.528 119.800 0.384 0.000 2.403 260 Q HA 0.092 4.433 4.340 0.002 0.000 0.203 260 Q C 0.694 176.719 176.000 0.042 0.000 0.932 260 Q CA -0.091 55.904 55.803 0.321 0.000 0.945 260 Q CB 0.064 29.105 28.738 0.506 0.000 1.045 260 Q HN 0.079 nan 8.270 nan 0.000 0.511 261 S N 0.192 115.793 115.700 -0.166 0.000 2.481 261 S HA 0.316 4.787 4.470 0.002 0.000 0.276 261 S C 0.542 174.886 174.600 -0.427 0.000 1.247 261 S CA -0.289 57.448 58.200 -0.772 0.000 1.053 261 S CB 0.953 63.828 63.200 -0.541 0.000 0.925 261 S HN 0.338 nan 8.310 nan 0.000 0.491 262 A N 4.626 127.181 122.820 -0.442 0.000 2.415 262 A HA 0.580 4.901 4.320 0.002 0.000 0.248 262 A C 1.831 179.282 177.584 -0.222 0.000 1.299 262 A CA 0.404 52.279 52.037 -0.269 0.000 0.899 262 A CB -0.639 18.227 19.000 -0.222 0.000 0.997 262 A HN 1.068 nan 8.150 nan 0.000 0.506 263 A N 0.265 122.934 122.820 -0.251 0.000 1.902 263 A HA 0.117 4.438 4.320 0.002 0.000 0.217 263 A C 2.253 179.765 177.584 -0.120 0.000 1.181 263 A CA 1.725 53.660 52.037 -0.170 0.000 0.623 263 A CB -0.685 18.222 19.000 -0.156 0.000 0.818 263 A HN 1.140 nan 8.150 nan 0.000 0.443 264 A N -1.833 120.917 122.820 -0.117 0.000 2.239 264 A HA 0.184 4.505 4.320 0.002 0.000 0.209 264 A C 1.499 179.028 177.584 -0.092 0.000 1.171 264 A CA 1.638 53.620 52.037 -0.091 0.000 0.768 264 A CB -0.501 18.449 19.000 -0.083 0.000 0.790 264 A HN 0.425 nan 8.150 nan 0.000 0.478 265 T N -1.300 113.194 114.554 -0.101 0.000 3.624 265 T HA 0.226 4.577 4.350 0.002 0.000 0.244 265 T C 1.058 175.730 174.700 -0.046 0.000 1.063 265 T CA -0.412 61.641 62.100 -0.079 0.000 1.252 265 T CB -0.468 68.333 68.868 -0.112 0.000 1.021 265 T HN 0.490 nan 8.240 nan 0.000 0.590 266 R N 0.655 121.116 120.500 -0.065 0.000 2.066 266 R HA 0.019 4.360 4.340 0.002 0.000 0.232 266 R C 2.384 178.634 176.300 -0.083 0.000 1.131 266 R CA 1.691 57.741 56.100 -0.083 0.000 0.955 266 R CB -0.416 29.824 30.300 -0.100 0.000 0.851 266 R HN 0.515 nan 8.270 nan 0.000 0.432 267 A N 0.660 123.446 122.820 -0.055 0.000 1.865 267 A HA -0.236 4.085 4.320 0.002 0.000 0.217 267 A C 2.030 179.605 177.584 -0.015 0.000 1.191 267 A CA 1.572 53.573 52.037 -0.060 0.000 0.623 267 A CB -0.955 18.035 19.000 -0.017 0.000 0.826 267 A HN 0.525 nan 8.150 nan 0.000 0.444 268 F N 0.639 120.538 119.950 -0.084 0.000 2.216 268 F HA -0.021 4.507 4.527 0.001 0.000 0.300 268 F C 2.465 178.269 175.800 0.007 0.000 1.085 268 F CA 1.044 59.020 58.000 -0.040 0.000 1.326 268 F CB -0.194 38.775 39.000 -0.052 0.000 1.027 268 F HN 0.255 nan 8.300 nan 0.000 0.497 269 A N 0.379 123.254 122.820 0.093 0.000 1.872 269 A HA -0.074 4.247 4.320 0.002 0.000 0.214 269 A C 2.256 179.877 177.584 0.063 0.000 1.187 269 A CA 1.541 53.639 52.037 0.101 0.000 0.614 269 A CB -0.993 18.018 19.000 0.019 0.000 0.826 269 A HN 0.427 nan 8.150 nan 0.000 0.442 270 L N -0.787 120.350 121.223 -0.143 0.000 2.027 270 L HA -0.151 4.190 4.340 0.002 0.000 0.206 270 L C 3.101 179.815 176.870 -0.260 0.000 1.074 270 L CA 1.087 55.703 54.840 -0.372 0.000 0.745 270 L CB -0.688 40.873 42.059 -0.830 0.000 0.898 270 L HN 0.435 nan 8.230 nan 0.000 0.433 271 A N -0.710 121.972 122.820 -0.230 0.000 1.978 271 A HA -0.194 4.128 4.320 0.002 0.000 0.220 271 A C 2.134 179.626 177.584 -0.152 0.000 1.170 271 A CA 1.436 53.377 52.037 -0.160 0.000 0.636 271 A CB -0.201 18.702 19.000 -0.162 0.000 0.810 271 A HN 0.464 nan 8.150 nan 0.000 0.448 272 Q N -0.934 118.745 119.800 -0.202 0.000 2.317 272 Q HA 0.102 4.443 4.340 0.002 0.000 0.220 272 Q C 1.042 176.917 176.000 -0.208 0.000 0.873 272 Q CA 0.496 56.166 55.803 -0.222 0.000 0.936 272 Q CB -0.452 28.043 28.738 -0.406 0.000 1.105 272 Q HN 0.846 nan 8.270 nan 0.000 0.520 273 C N 1.630 120.869 119.300 -0.102 0.000 2.727 273 C HA 0.212 4.673 4.460 0.002 0.000 0.401 273 C C 1.504 176.355 174.990 -0.232 0.000 1.294 273 C CA -0.175 58.698 59.018 -0.241 0.000 2.134 273 C CB 0.586 28.343 27.740 0.027 0.000 2.724 273 C HN 0.478 nan 8.230 nan 0.000 0.677 274 D N 0.664 120.888 120.400 -0.294 0.000 2.525 274 D HA 0.062 4.703 4.640 0.002 0.000 0.248 274 D C 0.286 176.476 176.300 -0.184 0.000 1.000 274 D CA 0.361 54.231 54.000 -0.217 0.000 0.923 274 D CB -0.395 40.269 40.800 -0.228 0.000 1.101 274 D HN 0.477 nan 8.370 nan 0.000 0.493 275 V N 0.894 120.711 119.914 -0.162 0.000 2.435 275 V HA 0.380 4.501 4.120 0.002 0.000 0.290 275 V C -0.397 175.675 176.094 -0.037 0.000 1.030 275 V CA -1.076 61.156 62.300 -0.113 0.000 0.881 275 V CB 1.848 33.627 31.823 -0.074 0.000 0.983 275 V HN 0.447 nan 8.190 nan 0.000 0.445 276 C N 5.946 125.229 119.300 -0.028 0.000 2.346 276 C HA 0.696 5.158 4.460 0.002 0.000 0.326 276 C C -0.282 174.826 174.990 0.198 0.000 1.224 276 C CA -0.348 58.753 59.018 0.138 0.000 1.408 276 C CB 0.485 28.377 27.740 0.253 0.000 2.089 276 C HN 0.699 nan 8.230 nan 0.000 0.456 277 V N 8.229 128.250 119.914 0.179 0.000 2.334 277 V HA 0.307 4.428 4.120 0.002 0.000 0.267 277 V C 0.104 176.295 176.094 0.161 0.000 1.040 277 V CA -0.122 62.268 62.300 0.151 0.000 0.866 277 V CB 0.711 32.600 31.823 0.110 0.000 1.019 277 V HN 0.737 nan 8.190 nan 0.000 0.468 278 L N 6.494 127.809 121.223 0.154 0.000 2.281 278 L HA 0.517 4.858 4.340 0.002 0.000 0.285 278 L C -0.223 176.691 176.870 0.073 0.000 1.074 278 L CA 0.036 54.944 54.840 0.113 0.000 0.817 278 L CB 0.814 42.913 42.059 0.066 0.000 1.168 278 L HN 0.497 nan 8.230 nan 0.000 0.434 279 I N 3.513 124.125 120.570 0.070 0.000 2.464 279 I HA 0.312 4.483 4.170 0.002 0.000 0.277 279 I C 0.846 176.994 176.117 0.052 0.000 1.040 279 I CA -0.379 60.953 61.300 0.053 0.000 1.153 279 I CB 1.330 39.358 38.000 0.047 0.000 1.274 279 I HN 0.863 nan 8.210 nan 0.000 0.469 280 G N 4.671 113.497 108.800 0.043 0.000 2.225 280 G HA2 -0.070 3.891 3.960 0.002 0.000 0.264 280 G HA3 -0.070 3.891 3.960 0.002 0.000 0.264 280 G C -0.040 174.881 174.900 0.035 0.000 1.060 280 G CA 0.140 45.268 45.100 0.047 0.000 0.833 280 G HN 0.945 nan 8.290 nan 0.000 0.498 281 A N -0.341 122.489 122.820 0.016 0.000 2.427 281 A HA 0.855 5.176 4.320 0.002 0.000 0.298 281 A C 0.079 177.644 177.584 -0.032 0.000 1.036 281 A CA -0.638 51.398 52.037 -0.000 0.000 0.701 281 A CB 1.212 20.228 19.000 0.027 0.000 1.250 281 A HN 0.445 nan 8.150 nan 0.000 0.412 282 R N 0.968 121.433 120.500 -0.057 0.000 2.457 282 R HA 0.381 4.722 4.340 0.002 0.000 0.284 282 R C -0.561 175.683 176.300 -0.094 0.000 1.024 282 R CA -0.816 55.238 56.100 -0.077 0.000 1.025 282 R CB 1.113 31.371 30.300 -0.069 0.000 1.063 282 R HN 0.510 nan 8.270 nan 0.000 0.493 283 L N 4.812 125.960 121.223 -0.126 0.000 2.672 283 L HA 0.062 4.403 4.340 0.002 0.000 0.238 283 L C -0.122 176.694 176.870 -0.090 0.000 1.392 283 L CA 0.102 54.848 54.840 -0.157 0.000 1.238 283 L CB -1.343 40.521 42.059 -0.325 0.000 1.548 283 L HN 0.612 nan 8.230 nan 0.000 0.423 284 N N -1.047 117.580 118.700 -0.122 0.000 2.645 284 N HA 0.102 4.843 4.740 0.002 0.000 0.308 284 N C 1.225 176.439 175.510 -0.492 0.000 1.335 284 N CA -0.113 52.854 53.050 -0.138 0.000 0.909 284 N CB -0.500 37.992 38.487 0.008 0.000 1.109 284 N HN 0.322 nan 8.380 nan 0.000 0.555 285 W N -0.619 120.380 121.300 -0.502 0.000 2.374 285 W HA 0.032 4.693 4.660 0.001 0.000 0.288 285 W C 1.130 177.535 176.519 -0.191 0.000 1.218 285 W CA 0.274 57.352 57.345 -0.445 0.000 1.245 285 W CB -1.256 28.141 29.460 -0.106 0.000 1.126 285 W HN 0.268 nan 8.180 nan 0.000 0.545 286 L N 0.856 121.488 121.223 -0.985 0.000 2.265 286 L HA -0.120 4.221 4.340 0.002 0.000 0.215 286 L C 2.291 178.956 176.870 -0.341 0.000 1.117 286 L CA 1.202 55.520 54.840 -0.869 0.000 0.782 286 L CB -0.390 41.158 42.059 -0.852 0.000 0.914 286 L HN -0.067 nan 8.230 nan 0.000 0.441 287 M N -1.118 118.368 119.600 -0.190 0.000 2.589 287 M HA 0.128 4.609 4.480 0.002 0.000 0.344 287 M C -0.016 176.447 176.300 0.272 0.000 1.168 287 M CA -0.024 55.335 55.300 0.098 0.000 0.956 287 M CB 0.960 33.680 32.600 0.201 0.000 1.370 287 M HN -0.009 nan 8.290 nan 0.000 0.518 288 Q N -0.037 119.813 119.800 0.083 0.000 2.480 288 Q HA -0.214 4.128 4.340 0.002 0.000 0.265 288 Q C -0.072 176.064 176.000 0.227 0.000 1.072 288 Q CA 0.890 56.806 55.803 0.187 0.000 1.018 288 Q CB -2.495 26.427 28.738 0.306 0.000 1.433 288 Q HN 0.630 nan 8.270 nan 0.000 0.513 289 H N -3.467 115.687 119.070 0.140 0.000 2.921 289 H HA -0.240 4.317 4.556 0.002 0.000 0.281 289 H C 1.243 176.491 175.328 -0.132 0.000 1.165 289 H CA 1.794 57.850 56.048 0.014 0.000 1.151 289 H CB -1.725 28.059 29.762 0.037 0.000 1.311 289 H HN 0.972 nan 8.280 nan 0.000 0.361 290 G N 0.247 108.926 108.800 -0.202 0.000 2.179 290 G HA2 -0.339 3.622 3.960 0.002 0.000 0.257 290 G HA3 -0.339 3.622 3.960 0.002 0.000 0.257 290 G C 0.309 174.888 174.900 -0.536 0.000 1.010 290 G CA 1.261 45.875 45.100 -0.809 0.000 0.736 290 G HN 0.882 nan 8.290 nan 0.000 0.513 291 K N -1.690 118.666 120.400 -0.073 0.000 2.499 291 K HA 0.816 5.137 4.320 0.002 0.000 0.277 291 K C 0.551 177.326 176.600 0.292 0.000 1.025 291 K CA -0.358 55.999 56.287 0.116 0.000 0.900 291 K CB 1.676 34.217 32.500 0.069 0.000 1.494 291 K HN 1.788 nan 8.250 nan 0.000 0.442 292 G N 0.905 109.833 108.800 0.213 0.000 2.582 292 G HA2 -0.301 3.660 3.960 0.002 0.000 0.222 292 G HA3 -0.301 3.660 3.960 0.002 0.000 0.222 292 G C 0.301 175.306 174.900 0.174 0.000 1.311 292 G CA 0.150 45.357 45.100 0.180 0.000 0.915 292 G HN 0.870 nan 8.290 nan 0.000 0.528 293 K N -1.347 119.124 120.400 0.119 0.000 2.113 293 K HA -0.079 4.242 4.320 0.002 0.000 0.208 293 K C 2.449 179.082 176.600 0.055 0.000 1.047 293 K CA 2.857 59.191 56.287 0.077 0.000 0.928 293 K CB -0.649 31.882 32.500 0.051 0.000 0.716 293 K HN 1.139 nan 8.250 nan 0.000 0.446 294 T N -2.346 112.239 114.554 0.052 0.000 3.035 294 T HA -0.080 4.271 4.350 0.002 0.000 0.268 294 T C 0.733 175.264 174.700 -0.282 0.000 1.109 294 T CA 0.290 62.319 62.100 -0.117 0.000 1.119 294 T CB -0.299 68.464 68.868 -0.174 0.000 0.900 294 T HN 0.520 nan 8.240 nan 0.000 0.503 295 W N 0.934 122.249 121.300 0.025 0.000 2.926 295 W HA 0.611 5.272 4.660 0.002 0.000 0.419 295 W C 1.488 177.999 176.519 -0.013 0.000 0.993 295 W CA -0.454 56.900 57.345 0.014 0.000 2.025 295 W CB 0.005 29.494 29.460 0.048 0.000 1.152 295 W HN 0.343 nan 8.180 nan 0.000 0.659 296 G N 1.206 110.080 108.800 0.123 0.000 2.153 296 G HA2 -0.348 3.614 3.960 0.002 0.000 0.252 296 G HA3 -0.348 3.614 3.960 0.002 0.000 0.252 296 G C 0.266 175.209 174.900 0.072 0.000 0.994 296 G CA 0.240 45.376 45.100 0.060 0.000 0.698 296 G HN 0.317 nan 8.290 nan 0.000 0.521 297 D N -0.184 120.282 120.400 0.110 0.000 2.772 297 D HA -0.158 4.483 4.640 0.002 0.000 0.233 297 D C 0.638 176.974 176.300 0.060 0.000 1.143 297 D CA 2.017 56.068 54.000 0.085 0.000 0.700 297 D CB -0.980 39.854 40.800 0.057 0.000 1.076 297 D HN 1.112 nan 8.370 nan 0.000 0.430 298 E N -1.089 119.152 120.200 0.068 0.000 2.416 298 E HA 0.554 4.905 4.350 0.002 0.000 0.273 298 E C -0.840 175.769 176.600 0.015 0.000 0.935 298 E CA -1.184 55.232 56.400 0.028 0.000 0.784 298 E CB 1.682 31.385 29.700 0.005 0.000 1.301 298 E HN -0.019 nan 8.360 nan 0.000 0.454 299 L N 1.903 123.113 121.223 -0.021 0.000 2.260 299 L HA 0.340 4.681 4.340 0.002 0.000 0.289 299 L C -0.608 176.187 176.870 -0.125 0.000 1.057 299 L CA -0.459 54.350 54.840 -0.051 0.000 0.811 299 L CB 0.358 42.400 42.059 -0.027 0.000 1.184 299 L HN 0.426 nan 8.230 nan 0.000 0.429 300 K N 4.409 124.647 120.400 -0.270 0.000 2.138 300 K HA 0.233 4.554 4.320 0.002 0.000 0.251 300 K C -0.357 175.964 176.600 -0.465 0.000 1.015 300 K CA -0.409 55.620 56.287 -0.430 0.000 0.917 300 K CB 0.532 32.620 32.500 -0.687 0.000 1.021 300 K HN 0.511 nan 8.250 nan 0.000 0.485 301 K N 2.304 122.497 120.400 -0.345 0.000 2.310 301 K HA 0.150 4.471 4.320 0.002 0.000 0.290 301 K C -0.671 175.767 176.600 -0.270 0.000 1.077 301 K CA -0.130 56.024 56.287 -0.222 0.000 0.922 301 K CB 0.182 32.606 32.500 -0.127 0.000 1.057 301 K HN 0.323 nan 8.250 nan 0.000 0.479 302 Y N 1.158 121.430 120.300 -0.048 0.000 2.330 302 Y HA 0.191 4.742 4.550 0.002 0.000 0.336 302 Y C 0.324 176.211 175.900 -0.022 0.000 1.036 302 Y CA -0.868 57.207 58.100 -0.041 0.000 1.125 302 Y CB 1.359 39.772 38.460 -0.078 0.000 1.194 302 Y HN 0.194 nan 8.280 nan 0.000 0.469 303 V N 4.117 124.125 119.914 0.157 0.000 2.439 303 V HA 0.394 4.515 4.120 0.002 0.000 0.282 303 V C -0.454 175.706 176.094 0.109 0.000 1.039 303 V CA -0.800 61.562 62.300 0.102 0.000 0.913 303 V CB 1.414 33.279 31.823 0.071 0.000 0.983 303 V HN 0.742 nan 8.190 nan 0.000 0.460 304 Q N 3.906 123.744 119.800 0.064 0.000 2.285 304 Q HA 0.614 4.955 4.340 0.002 0.000 0.269 304 Q C -1.631 174.383 176.000 0.024 0.000 1.030 304 Q CA -0.570 55.254 55.803 0.035 0.000 0.788 304 Q CB 2.072 30.803 28.738 -0.011 0.000 1.266 304 Q HN 0.762 nan 8.270 nan 0.000 0.438 305 I N 3.536 124.121 120.570 0.026 0.000 2.330 305 I HA 0.444 4.615 4.170 0.002 0.000 0.289 305 I C -0.618 175.510 176.117 0.018 0.000 1.001 305 I CA -0.290 61.024 61.300 0.023 0.000 1.193 305 I CB 1.314 39.330 38.000 0.028 0.000 1.345 305 I HN 0.545 nan 8.210 nan 0.000 0.461 306 D N 4.919 125.326 120.400 0.012 0.000 2.654 306 D HA 0.247 4.888 4.640 0.002 0.000 0.231 306 D C 0.153 176.459 176.300 0.011 0.000 1.239 306 D CA -0.498 53.507 54.000 0.009 0.000 0.790 306 D CB 2.826 43.622 40.800 -0.006 0.000 1.480 306 D HN 0.458 nan 8.370 nan 0.000 0.442 307 I N 1.199 121.778 120.570 0.015 0.000 2.876 307 I HA -0.076 4.095 4.170 0.002 0.000 0.264 307 I C 0.402 176.523 176.117 0.008 0.000 1.204 307 I CA 0.751 62.062 61.300 0.018 0.000 1.485 307 I CB 0.319 38.337 38.000 0.031 0.000 1.103 307 I HN 0.178 nan 8.210 nan 0.000 0.446 308 Q N 0.535 120.333 119.800 -0.003 0.000 2.390 308 Q HA 0.354 4.695 4.340 0.002 0.000 0.249 308 Q C 0.731 176.724 176.000 -0.011 0.000 0.996 308 Q CA 0.272 56.069 55.803 -0.009 0.000 0.899 308 Q CB 1.512 30.237 28.738 -0.021 0.000 1.216 308 Q HN 0.344 nan 8.270 nan 0.000 0.465 309 A N 4.146 126.962 122.820 -0.007 0.000 1.908 309 A HA -0.200 4.121 4.320 0.002 0.000 0.218 309 A C 1.388 178.965 177.584 -0.013 0.000 1.181 309 A CA 1.904 53.936 52.037 -0.007 0.000 0.627 309 A CB -0.586 18.412 19.000 -0.003 0.000 0.818 309 A HN 0.886 nan 8.150 nan 0.000 0.445 310 N N -0.304 118.387 118.700 -0.015 0.000 2.449 310 N HA -0.054 4.688 4.740 0.002 0.000 0.191 310 N C 0.958 176.453 175.510 -0.025 0.000 1.161 310 N CA 1.149 54.188 53.050 -0.018 0.000 0.863 310 N CB -0.055 38.422 38.487 -0.016 0.000 0.980 310 N HN 0.452 nan 8.380 nan 0.000 0.458 311 E N 0.375 120.558 120.200 -0.028 0.000 2.208 311 E HA 0.021 4.372 4.350 0.002 0.000 0.193 311 E C 0.360 176.932 176.600 -0.047 0.000 0.988 311 E CA 0.429 56.807 56.400 -0.037 0.000 0.828 311 E CB -0.105 29.571 29.700 -0.040 0.000 0.763 311 E HN 0.254 nan 8.360 nan 0.000 0.478 312 M N 1.349 120.925 119.600 -0.040 0.000 2.249 312 M HA 0.009 4.490 4.480 0.002 0.000 0.340 312 M C 0.004 176.276 176.300 -0.047 0.000 1.166 312 M CA 0.670 55.943 55.300 -0.045 0.000 1.115 312 M CB 0.202 32.785 32.600 -0.028 0.000 1.606 312 M HN 0.018 nan 8.290 nan 0.000 0.448 313 D N -0.051 120.313 120.400 -0.060 0.000 3.077 313 D HA -0.170 4.472 4.640 0.002 0.000 0.217 313 D C 1.205 177.472 176.300 -0.054 0.000 1.162 313 D CA 1.381 55.348 54.000 -0.054 0.000 0.943 313 D CB -1.282 39.498 40.800 -0.034 0.000 1.122 313 D HN 0.828 nan 8.370 nan 0.000 0.413 314 S N -1.285 114.379 115.700 -0.059 0.000 2.419 314 S HA -0.128 4.343 4.470 0.002 0.000 0.233 314 S C 1.473 176.048 174.600 -0.042 0.000 1.016 314 S CA 1.228 59.402 58.200 -0.043 0.000 0.974 314 S CB 0.337 63.516 63.200 -0.035 0.000 0.786 314 S HN 0.409 nan 8.310 nan 0.000 0.492 315 N N -0.574 118.088 118.700 -0.064 0.000 2.631 315 N HA 0.175 4.916 4.740 0.002 0.000 0.255 315 N C -0.341 175.121 175.510 -0.079 0.000 1.037 315 N CA 0.143 53.159 53.050 -0.057 0.000 0.919 315 N CB 0.617 39.088 38.487 -0.027 0.000 1.708 315 N HN 0.296 nan 8.380 nan 0.000 0.530 316 Q N 1.004 120.729 119.800 -0.125 0.000 2.423 316 Q HA 0.497 4.838 4.340 0.002 0.000 0.278 316 Q C -2.721 173.240 176.000 -0.066 0.000 1.097 316 Q CA -1.693 54.056 55.803 -0.091 0.000 0.809 316 Q CB 2.249 30.928 28.738 -0.099 0.000 1.391 316 Q HN 0.012 nan 8.270 nan 0.000 0.428 317 P HA 0.036 nan 4.420 nan 0.000 0.264 317 P C -0.565 176.762 177.300 0.045 0.000 1.183 317 P CA 0.277 63.380 63.100 0.006 0.000 0.763 317 P CB 0.416 32.124 31.700 0.013 0.000 0.807 318 I N 2.734 123.320 120.570 0.025 0.000 2.330 318 I HA 0.162 4.333 4.170 0.002 0.000 0.286 318 I C 1.410 177.559 176.117 0.053 0.000 1.025 318 I CA -0.534 60.801 61.300 0.057 0.000 1.197 318 I CB 0.624 38.625 38.000 0.001 0.000 1.358 318 I HN 0.406 nan 8.210 nan 0.000 0.467 319 A N 5.605 128.467 122.820 0.070 0.000 1.940 319 A HA 0.088 4.409 4.320 0.002 0.000 0.219 319 A C 1.196 178.796 177.584 0.026 0.000 1.176 319 A CA 1.605 53.662 52.037 0.032 0.000 0.631 319 A CB 0.065 19.073 19.000 0.013 0.000 0.814 319 A HN 0.749 nan 8.150 nan 0.000 0.446 320 A N 0.111 122.954 122.820 0.038 0.000 2.815 320 A HA 0.596 4.917 4.320 0.002 0.000 0.318 320 A C -3.043 174.558 177.584 0.029 0.000 1.186 320 A CA -1.423 50.631 52.037 0.028 0.000 0.754 320 A CB 0.690 19.706 19.000 0.027 0.000 1.151 320 A HN 0.164 nan 8.150 nan 0.000 0.452 321 P HA 0.336 nan 4.420 nan 0.000 0.287 321 P C -0.506 176.801 177.300 0.011 0.000 1.294 321 P CA -0.034 63.073 63.100 0.012 0.000 0.776 321 P CB 1.572 33.274 31.700 0.003 0.000 0.889 322 V N 5.400 125.322 119.914 0.014 0.000 2.313 322 V HA 0.186 4.307 4.120 0.002 0.000 0.278 322 V C 0.408 176.508 176.094 0.011 0.000 1.017 322 V CA -0.705 61.603 62.300 0.013 0.000 0.823 322 V CB 1.730 33.563 31.823 0.017 0.000 1.010 322 V HN 0.266 nan 8.190 nan 0.000 0.443 323 V N 4.763 124.682 119.914 0.009 0.000 2.407 323 V HA 0.975 5.096 4.120 0.002 0.000 0.278 323 V C 0.714 176.815 176.094 0.012 0.000 1.037 323 V CA 0.553 62.858 62.300 0.009 0.000 0.900 323 V CB 0.919 32.745 31.823 0.006 0.000 0.983 323 V HN 1.120 nan 8.190 nan 0.000 0.459 324 G N 3.878 112.687 108.800 0.015 0.000 2.324 324 G HA2 0.204 4.165 3.960 0.002 0.000 0.293 324 G HA3 0.204 4.165 3.960 0.002 0.000 0.293 324 G C -1.400 173.515 174.900 0.025 0.000 1.297 324 G CA -0.504 44.607 45.100 0.019 0.000 0.853 324 G HN 0.738 nan 8.290 nan 0.000 0.535 325 D N -0.410 120.008 120.400 0.028 0.000 2.382 325 D HA 0.180 4.821 4.640 0.002 0.000 0.245 325 D C 1.385 177.703 176.300 0.030 0.000 1.120 325 D CA -0.456 53.566 54.000 0.037 0.000 0.890 325 D CB 1.753 42.576 40.800 0.038 0.000 1.201 325 D HN 0.311 nan 8.370 nan 0.000 0.433 326 I N 1.521 122.113 120.570 0.037 0.000 2.264 326 I HA -0.294 3.877 4.170 0.002 0.000 0.248 326 I C 2.704 178.829 176.117 0.014 0.000 1.111 326 I CA 1.280 62.597 61.300 0.029 0.000 1.382 326 I CB -0.315 37.708 38.000 0.039 0.000 1.060 326 I HN 0.520 nan 8.210 nan 0.000 0.418 327 K N 0.664 121.069 120.400 0.008 0.000 2.002 327 K HA -0.182 4.139 4.320 0.002 0.000 0.209 327 K C 2.299 178.899 176.600 0.000 0.000 1.048 327 K CA 1.981 58.266 56.287 -0.003 0.000 0.930 327 K CB -0.035 32.459 32.500 -0.011 0.000 0.714 327 K HN 0.181 nan 8.250 nan 0.000 0.438 328 S N 0.551 116.254 115.700 0.005 0.000 2.368 328 S HA -0.152 4.319 4.470 0.002 0.000 0.225 328 S C 2.032 176.636 174.600 0.007 0.000 1.030 328 S CA 1.231 59.434 58.200 0.006 0.000 0.999 328 S CB -0.301 62.905 63.200 0.009 0.000 0.844 328 S HN 0.526 nan 8.310 nan 0.000 0.459 329 A N 1.147 123.973 122.820 0.010 0.000 1.877 329 A HA -0.037 4.284 4.320 0.002 0.000 0.216 329 A C 2.359 179.949 177.584 0.009 0.000 1.186 329 A CA 1.547 53.590 52.037 0.011 0.000 0.620 329 A CB -0.919 18.090 19.000 0.015 0.000 0.822 329 A HN 0.341 nan 8.150 nan 0.000 0.443 330 V N -0.267 119.650 119.914 0.007 0.000 2.358 330 V HA -0.199 3.922 4.120 0.002 0.000 0.246 330 V C 2.822 178.915 176.094 -0.001 0.000 1.047 330 V CA 2.245 64.547 62.300 0.002 0.000 1.035 330 V CB -0.761 31.059 31.823 -0.005 0.000 0.658 330 V HN 0.685 nan 8.190 nan 0.000 0.452 331 S N -0.419 115.280 115.700 -0.002 0.000 2.370 331 S HA -0.161 4.310 4.470 0.002 0.000 0.226 331 S C 1.958 176.559 174.600 0.001 0.000 1.033 331 S CA 1.667 59.866 58.200 -0.002 0.000 1.011 331 S CB -0.283 62.916 63.200 -0.003 0.000 0.852 331 S HN 0.511 nan 8.310 nan 0.000 0.457 332 L N 0.433 121.658 121.223 0.003 0.000 2.072 332 L HA -0.012 4.329 4.340 0.002 0.000 0.205 332 L C 2.485 179.359 176.870 0.007 0.000 1.079 332 L CA 0.883 55.726 54.840 0.005 0.000 0.752 332 L CB -0.485 41.578 42.059 0.006 0.000 0.906 332 L HN 0.359 nan 8.230 nan 0.000 0.436 333 L N -0.021 121.206 121.223 0.008 0.000 2.131 333 L HA -0.184 4.158 4.340 0.002 0.000 0.210 333 L C 2.610 179.486 176.870 0.009 0.000 1.092 333 L CA 1.645 56.491 54.840 0.010 0.000 0.759 333 L CB -0.549 41.518 42.059 0.013 0.000 0.903 333 L HN 0.077 nan 8.230 nan 0.000 0.435 334 R N -0.618 119.886 120.500 0.006 0.000 2.075 334 R HA -0.134 4.207 4.340 0.002 0.000 0.232 334 R C 2.225 178.529 176.300 0.006 0.000 1.126 334 R CA 1.688 57.791 56.100 0.005 0.000 0.963 334 R CB -0.129 30.171 30.300 0.001 0.000 0.858 334 R HN 0.353 nan 8.270 nan 0.000 0.435 335 K N -0.220 120.183 120.400 0.005 0.000 2.148 335 K HA -0.028 4.293 4.320 0.002 0.000 0.204 335 K C 1.982 178.586 176.600 0.007 0.000 1.050 335 K CA 1.175 57.465 56.287 0.006 0.000 0.942 335 K CB 0.003 32.505 32.500 0.004 0.000 0.724 335 K HN 0.135 nan 8.250 nan 0.000 0.446 336 A N 0.933 123.757 122.820 0.008 0.000 1.969 336 A HA -0.053 4.268 4.320 0.002 0.000 0.218 336 A C 1.851 179.441 177.584 0.010 0.000 1.169 336 A CA 1.101 53.143 52.037 0.008 0.000 0.635 336 A CB -0.282 18.723 19.000 0.009 0.000 0.810 336 A HN 0.171 nan 8.150 nan 0.000 0.445 337 L N -1.016 120.214 121.223 0.012 0.000 2.607 337 L HA 0.136 4.477 4.340 0.002 0.000 0.228 337 L C 0.635 177.514 176.870 0.015 0.000 1.123 337 L CA -0.219 54.629 54.840 0.014 0.000 0.890 337 L CB -0.025 42.044 42.059 0.018 0.000 1.103 337 L HN 0.112 nan 8.230 nan 0.000 0.468 338 K N 0.808 121.215 120.400 0.012 0.000 2.416 338 K HA 0.307 4.628 4.320 0.002 0.000 0.283 338 K C 1.073 177.681 176.600 0.012 0.000 1.037 338 K CA 1.027 57.321 56.287 0.012 0.000 0.995 338 K CB 0.496 33.002 32.500 0.009 0.000 0.938 338 K HN 0.166 nan 8.250 nan 0.000 0.475 339 G N 2.030 110.839 108.800 0.014 0.000 2.217 339 G HA2 -0.268 3.693 3.960 0.002 0.000 0.246 339 G HA3 -0.268 3.693 3.960 0.002 0.000 0.246 339 G C 0.230 175.139 174.900 0.015 0.000 0.990 339 G CA 0.058 45.166 45.100 0.014 0.000 0.627 339 G HN 0.934 nan 8.290 nan 0.000 0.522 340 A N 0.816 123.646 122.820 0.017 0.000 2.351 340 A HA 0.698 5.019 4.320 0.002 0.000 0.257 340 A C -1.121 176.477 177.584 0.023 0.000 1.087 340 A CA -0.442 51.606 52.037 0.018 0.000 0.798 340 A CB -0.009 19.002 19.000 0.018 0.000 1.033 340 A HN 0.248 nan 8.150 nan 0.000 0.488 341 P HA 0.172 nan 4.420 nan 0.000 0.269 341 P C -0.283 177.040 177.300 0.039 0.000 1.215 341 P CA -0.112 63.006 63.100 0.029 0.000 0.780 341 P CB 0.431 32.147 31.700 0.027 0.000 0.898 342 K N 0.887 121.314 120.400 0.046 0.000 2.138 342 K HA 0.457 4.778 4.320 0.002 0.000 0.251 342 K C 0.316 176.961 176.600 0.076 0.000 1.015 342 K CA -0.589 55.735 56.287 0.061 0.000 0.917 342 K CB 0.377 32.914 32.500 0.063 0.000 1.021 342 K HN 0.543 nan 8.250 nan 0.000 0.485 343 A N 1.664 124.546 122.820 0.103 0.000 2.555 343 A HA -0.055 4.266 4.320 0.002 0.000 0.233 343 A C -0.473 177.200 177.584 0.148 0.000 1.060 343 A CA -0.031 52.091 52.037 0.141 0.000 0.759 343 A CB -0.206 18.923 19.000 0.216 0.000 0.995 343 A HN 0.687 nan 8.150 nan 0.000 0.506 344 D N 1.366 121.856 120.400 0.151 0.000 2.520 344 D HA 0.276 4.917 4.640 0.002 0.000 0.243 344 D C 1.381 177.789 176.300 0.179 0.000 1.160 344 D CA 1.286 55.370 54.000 0.139 0.000 0.877 344 D CB 0.729 41.598 40.800 0.115 0.000 1.150 344 D HN 0.621 nan 8.370 nan 0.000 0.494 345 A N 4.008 126.900 122.820 0.120 0.000 1.978 345 A HA -0.207 4.114 4.320 0.002 0.000 0.220 345 A C 1.875 179.521 177.584 0.105 0.000 1.170 345 A CA 1.095 53.190 52.037 0.097 0.000 0.636 345 A CB -0.185 18.853 19.000 0.064 0.000 0.810 345 A HN 0.561 nan 8.150 nan 0.000 0.448 346 E N -1.026 119.250 120.200 0.128 0.000 2.204 346 E HA -0.163 4.188 4.350 0.002 0.000 0.194 346 E C 1.781 178.502 176.600 0.201 0.000 0.989 346 E CA 0.695 57.174 56.400 0.132 0.000 0.824 346 E CB -0.335 29.439 29.700 0.124 0.000 0.756 346 E HN 0.951 nan 8.360 nan 0.000 0.477 347 W N 2.131 123.458 121.300 0.044 0.000 2.444 347 W HA -0.174 4.486 4.660 0.001 0.000 0.308 347 W C 2.057 178.611 176.519 0.058 0.000 1.183 347 W CA 2.236 59.616 57.345 0.059 0.000 1.340 347 W CB -0.087 29.402 29.460 0.047 0.000 1.138 347 W HN 0.108 nan 8.180 nan 0.000 0.510 348 T N -1.572 112.965 114.554 -0.028 0.000 2.821 348 T HA -0.059 4.292 4.350 0.002 0.000 0.267 348 T C 2.019 176.639 174.700 -0.133 0.000 1.046 348 T CA 1.590 63.596 62.100 -0.156 0.000 1.139 348 T CB -1.217 67.651 68.868 0.000 0.000 0.871 348 T HN 0.144 nan 8.240 nan 0.000 0.454 349 G N 1.117 109.885 108.800 -0.053 0.000 2.422 349 G HA2 0.119 4.080 3.960 0.002 0.000 0.218 349 G HA3 0.119 4.080 3.960 0.002 0.000 0.218 349 G C 1.871 176.721 174.900 -0.084 0.000 1.140 349 G CA 0.696 45.766 45.100 -0.051 0.000 0.775 349 G HN 0.732 nan 8.290 nan 0.000 0.545 350 A N 0.481 123.249 122.820 -0.086 0.000 1.930 350 A HA 0.177 4.498 4.320 0.002 0.000 0.217 350 A C 2.397 179.851 177.584 -0.216 0.000 1.175 350 A CA 1.029 53.000 52.037 -0.110 0.000 0.627 350 A CB -0.297 18.702 19.000 -0.002 0.000 0.815 350 A HN 0.347 nan 8.150 nan 0.000 0.443 351 L N -1.025 120.014 121.223 -0.306 0.000 2.072 351 L HA -0.119 4.222 4.340 0.002 0.000 0.205 351 L C 2.546 179.274 176.870 -0.235 0.000 1.079 351 L CA 1.542 56.183 54.840 -0.332 0.000 0.752 351 L CB -0.402 41.362 42.059 -0.492 0.000 0.906 351 L HN 0.287 nan 8.230 nan 0.000 0.436 352 K N 1.079 121.363 120.400 -0.193 0.000 2.063 352 K HA -0.158 4.163 4.320 0.002 0.000 0.208 352 K C 2.029 178.554 176.600 -0.125 0.000 1.048 352 K CA 1.763 57.968 56.287 -0.137 0.000 0.928 352 K CB -0.432 32.008 32.500 -0.100 0.000 0.713 352 K HN 0.224 nan 8.250 nan 0.000 0.442 353 A N 0.508 123.250 122.820 -0.130 0.000 1.902 353 A HA -0.161 4.160 4.320 0.002 0.000 0.217 353 A C 2.080 179.578 177.584 -0.143 0.000 1.181 353 A CA 1.838 53.803 52.037 -0.121 0.000 0.623 353 A CB -0.431 18.500 19.000 -0.115 0.000 0.818 353 A HN 0.355 nan 8.150 nan 0.000 0.443 354 K N -0.602 119.683 120.400 -0.192 0.000 2.155 354 K HA 0.018 4.339 4.320 0.002 0.000 0.203 354 K C 1.817 178.322 176.600 -0.157 0.000 1.052 354 K CA 0.990 57.152 56.287 -0.209 0.000 0.948 354 K CB -0.125 32.185 32.500 -0.316 0.000 0.728 354 K HN 0.303 nan 8.250 nan 0.000 0.448 355 V N 1.802 121.628 119.914 -0.147 0.000 2.358 355 V HA -0.249 3.872 4.120 0.002 0.000 0.246 355 V C 1.497 177.535 176.094 -0.094 0.000 1.047 355 V CA 1.875 64.104 62.300 -0.119 0.000 1.035 355 V CB -0.361 31.388 31.823 -0.123 0.000 0.658 355 V HN 0.292 nan 8.190 nan 0.000 0.452 356 D N 0.774 121.120 120.400 -0.090 0.000 2.097 356 D HA -0.116 4.525 4.640 0.002 0.000 0.195 356 D C 2.219 178.479 176.300 -0.066 0.000 0.989 356 D CA 1.719 55.677 54.000 -0.071 0.000 0.827 356 D CB -0.736 40.023 40.800 -0.067 0.000 0.966 356 D HN 0.449 nan 8.370 nan 0.000 0.456 357 G N 0.616 109.370 108.800 -0.077 0.000 2.418 357 G HA2 -0.263 3.698 3.960 0.002 0.000 0.217 357 G HA3 -0.263 3.698 3.960 0.002 0.000 0.217 357 G C 1.646 176.508 174.900 -0.064 0.000 1.158 357 G CA 0.567 45.625 45.100 -0.070 0.000 0.771 357 G HN 0.161 nan 8.290 nan 0.000 0.545 358 N N 0.572 119.228 118.700 -0.073 0.000 2.188 358 N HA -0.014 4.727 4.740 0.002 0.000 0.184 358 N C 2.109 177.590 175.510 -0.049 0.000 1.018 358 N CA 0.748 53.760 53.050 -0.063 0.000 0.858 358 N CB -0.206 38.238 38.487 -0.073 0.000 0.989 358 N HN 0.335 nan 8.380 nan 0.000 0.426 359 K N 0.505 120.875 120.400 -0.050 0.000 2.097 359 K HA 0.050 4.371 4.320 0.002 0.000 0.205 359 K C 1.928 178.510 176.600 -0.030 0.000 1.050 359 K CA 1.026 57.290 56.287 -0.039 0.000 0.938 359 K CB -0.057 32.418 32.500 -0.040 0.000 0.718 359 K HN 0.126 nan 8.250 nan 0.000 0.442 360 A N 1.764 124.564 122.820 -0.034 0.000 1.898 360 A HA -0.174 4.147 4.320 0.002 0.000 0.216 360 A C 1.903 179.473 177.584 -0.023 0.000 1.181 360 A CA 1.403 53.423 52.037 -0.028 0.000 0.620 360 A CB -0.252 18.730 19.000 -0.031 0.000 0.819 360 A HN 0.161 nan 8.150 nan 0.000 0.442 361 K N -0.995 119.389 120.400 -0.027 0.000 2.103 361 K HA -0.132 4.189 4.320 0.002 0.000 0.207 361 K C 1.874 178.466 176.600 -0.015 0.000 1.048 361 K CA 1.404 57.679 56.287 -0.022 0.000 0.930 361 K CB -0.296 32.189 32.500 -0.026 0.000 0.716 361 K HN 0.397 nan 8.250 nan 0.000 0.444 362 L N 0.733 121.946 121.223 -0.015 0.000 2.056 362 L HA -0.063 4.278 4.340 0.002 0.000 0.207 362 L C 2.127 178.996 176.870 -0.002 0.000 1.078 362 L CA 1.640 56.475 54.840 -0.007 0.000 0.749 362 L CB -0.617 41.436 42.059 -0.010 0.000 0.901 362 L HN 0.096 nan 8.230 nan 0.000 0.433 363 A N -0.434 122.382 122.820 -0.006 0.000 1.908 363 A HA -0.136 4.185 4.320 0.002 0.000 0.218 363 A C 2.344 179.927 177.584 -0.001 0.000 1.181 363 A CA 1.671 53.706 52.037 -0.003 0.000 0.627 363 A CB -1.616 17.380 19.000 -0.007 0.000 0.818 363 A HN 0.526 nan 8.150 nan 0.000 0.445 364 G N -0.438 108.359 108.800 -0.004 0.000 2.422 364 G HA2 -0.232 3.729 3.960 0.002 0.000 0.218 364 G HA3 -0.232 3.729 3.960 0.002 0.000 0.218 364 G C 1.673 176.575 174.900 0.002 0.000 1.146 364 G CA 1.099 46.198 45.100 -0.002 0.000 0.769 364 G HN 0.596 nan 8.290 nan 0.000 0.547 365 K N -0.352 120.051 120.400 0.005 0.000 2.057 365 K HA 0.081 4.402 4.320 0.002 0.000 0.206 365 K C 2.649 179.258 176.600 0.015 0.000 1.050 365 K CA 1.106 57.400 56.287 0.012 0.000 0.935 365 K CB -0.228 32.282 32.500 0.017 0.000 0.715 365 K HN 0.296 nan 8.250 nan 0.000 0.439 366 M N 0.181 119.789 119.600 0.014 0.000 2.175 366 M HA -0.123 4.358 4.480 0.002 0.000 0.264 366 M C 2.118 178.424 176.300 0.010 0.000 1.063 366 M CA 1.373 56.683 55.300 0.015 0.000 1.119 366 M CB -0.321 32.289 32.600 0.016 0.000 1.377 366 M HN 0.061 nan 8.290 nan 0.000 0.415 367 T N 0.914 115.472 114.554 0.006 0.000 2.962 367 T HA 0.102 4.453 4.350 0.002 0.000 0.270 367 T C 0.803 175.505 174.700 0.003 0.000 1.088 367 T CA 0.603 62.705 62.100 0.004 0.000 1.127 367 T CB -0.208 68.661 68.868 0.002 0.000 0.883 367 T HN 0.420 nan 8.240 nan 0.000 0.493 368 A N 1.215 124.037 122.820 0.004 0.000 2.366 368 A HA 0.408 4.729 4.320 0.002 0.000 0.250 368 A C 0.216 177.801 177.584 0.001 0.000 1.099 368 A CA -0.368 51.671 52.037 0.003 0.000 0.794 368 A CB 0.242 19.245 19.000 0.005 0.000 1.056 368 A HN 0.463 nan 8.150 nan 0.000 0.499 369 E N -0.533 119.667 120.200 0.000 0.000 2.199 369 E HA 0.542 4.893 4.350 0.002 0.000 0.269 369 E C -0.544 176.055 176.600 -0.003 0.000 0.899 369 E CA -0.437 55.962 56.400 -0.002 0.000 0.772 369 E CB 1.305 31.004 29.700 -0.002 0.000 1.155 369 E HN 0.800 nan 8.360 nan 0.000 0.408 370 T N 1.075 115.625 114.554 -0.007 0.000 2.916 370 T HA 0.614 4.965 4.350 0.002 0.000 0.292 370 T C -2.557 172.138 174.700 -0.010 0.000 1.064 370 T CA -1.886 60.209 62.100 -0.008 0.000 1.011 370 T CB 1.257 70.116 68.868 -0.014 0.000 1.152 370 T HN 0.238 nan 8.240 nan 0.000 0.510 371 P HA 0.306 nan 4.420 nan 0.000 0.272 371 P C -0.262 177.030 177.300 -0.013 0.000 1.230 371 P CA -0.440 62.655 63.100 -0.009 0.000 0.788 371 P CB 0.345 32.041 31.700 -0.007 0.000 0.949 372 S N 1.007 116.700 115.700 -0.011 0.000 2.525 372 S HA 0.354 4.825 4.470 0.002 0.000 0.285 372 S C 1.379 175.970 174.600 -0.014 0.000 1.283 372 S CA 0.795 58.987 58.200 -0.012 0.000 1.072 372 S CB -1.335 61.860 63.200 -0.009 0.000 0.867 372 S HN 0.893 nan 8.310 nan 0.000 0.492 373 G N 4.356 113.145 108.800 -0.019 0.000 2.179 373 G HA2 -0.188 3.773 3.960 0.002 0.000 0.260 373 G HA3 -0.188 3.773 3.960 0.002 0.000 0.260 373 G C 0.238 175.122 174.900 -0.027 0.000 0.977 373 G CA 0.459 45.547 45.100 -0.021 0.000 0.641 373 G HN 0.725 nan 8.290 nan 0.000 0.533 374 M N 0.702 120.284 119.600 -0.029 0.000 3.200 374 M HA 0.424 4.905 4.480 0.002 0.000 0.335 374 M C 0.602 176.875 176.300 -0.045 0.000 1.446 374 M CA -0.197 55.083 55.300 -0.034 0.000 0.691 374 M CB 0.418 33.007 32.600 -0.019 0.000 1.409 374 M HN 0.159 nan 8.290 nan 0.000 0.488 375 M N 2.108 121.670 119.600 -0.064 0.000 2.240 375 M HA 0.132 4.614 4.480 0.002 0.000 0.317 375 M C 0.801 177.033 176.300 -0.114 0.000 1.087 375 M CA 0.733 55.986 55.300 -0.079 0.000 1.176 375 M CB 0.398 32.942 32.600 -0.092 0.000 1.439 375 M HN 0.509 nan 8.290 nan 0.000 0.452 376 N N -0.100 118.544 118.700 -0.092 0.000 2.671 376 N HA 0.214 4.955 4.740 0.002 0.000 0.303 376 N C -0.122 175.305 175.510 -0.139 0.000 1.277 376 N CA -0.798 52.194 53.050 -0.098 0.000 0.933 376 N CB 0.663 39.159 38.487 0.014 0.000 1.190 376 N HN 0.510 nan 8.380 nan 0.000 0.600 377 Y N 0.022 120.328 120.300 0.010 0.000 2.314 377 Y HA -0.059 4.492 4.550 0.002 0.000 0.293 377 Y C 2.766 178.670 175.900 0.006 0.000 1.129 377 Y CA 1.012 59.117 58.100 0.009 0.000 1.201 377 Y CB -0.024 38.444 38.460 0.014 0.000 0.999 377 Y HN 0.490 nan 8.280 nan 0.000 0.541 378 S N 0.524 116.306 115.700 0.136 0.000 2.338 378 S HA -0.180 4.292 4.470 0.002 0.000 0.218 378 S C 1.883 176.509 174.600 0.043 0.000 1.032 378 S CA 1.483 59.730 58.200 0.078 0.000 0.999 378 S CB -0.540 62.694 63.200 0.057 0.000 0.905 378 S HN 0.670 nan 8.310 nan 0.000 0.439 379 N N 2.242 120.956 118.700 0.023 0.000 2.270 379 N HA -0.079 4.662 4.740 0.002 0.000 0.181 379 N C 1.573 177.081 175.510 -0.004 0.000 1.016 379 N CA 1.679 54.733 53.050 0.007 0.000 0.870 379 N CB -0.922 37.564 38.487 -0.001 0.000 0.979 379 N HN 0.475 nan 8.380 nan 0.000 0.431 380 S N 0.997 116.687 115.700 -0.017 0.000 2.355 380 S HA 0.009 4.480 4.470 0.002 0.000 0.222 380 S C 1.993 176.591 174.600 -0.005 0.000 1.031 380 S CA 0.653 58.834 58.200 -0.031 0.000 0.993 380 S CB -0.874 62.280 63.200 -0.076 0.000 0.859 380 S HN 0.287 nan 8.310 nan 0.000 0.453 381 L N 1.491 122.730 121.223 0.027 0.000 2.492 381 L HA 0.220 4.561 4.340 0.002 0.000 0.223 381 L C 2.741 179.635 176.870 0.040 0.000 1.132 381 L CA 0.479 55.345 54.840 0.044 0.000 0.850 381 L CB -0.797 41.311 42.059 0.081 0.000 0.966 381 L HN 0.525 nan 8.230 nan 0.000 0.454 382 G N -0.079 108.740 108.800 0.033 0.000 2.432 382 G HA2 -0.174 3.787 3.960 0.002 0.000 0.219 382 G HA3 -0.174 3.787 3.960 0.002 0.000 0.219 382 G C 1.546 176.467 174.900 0.035 0.000 1.135 382 G CA 0.780 45.898 45.100 0.031 0.000 0.767 382 G HN 0.187 nan 8.290 nan 0.000 0.550 383 V N 0.590 120.520 119.914 0.027 0.000 2.307 383 V HA -0.157 3.964 4.120 0.002 0.000 0.245 383 V C 3.006 179.136 176.094 0.061 0.000 1.045 383 V CA 1.498 63.817 62.300 0.031 0.000 1.024 383 V CB -0.369 31.451 31.823 -0.004 0.000 0.651 383 V HN 0.255 nan 8.190 nan 0.000 0.449 384 V N 0.204 120.144 119.914 0.044 0.000 2.427 384 V HA -0.244 3.877 4.120 0.002 0.000 0.248 384 V C 2.541 178.705 176.094 0.116 0.000 1.051 384 V CA 2.237 64.579 62.300 0.069 0.000 1.048 384 V CB -0.882 30.963 31.823 0.036 0.000 0.666 384 V HN 0.511 nan 8.190 nan 0.000 0.456 385 R N 0.335 120.884 120.500 0.082 0.000 2.080 385 R HA -0.213 4.128 4.340 0.002 0.000 0.236 385 R C 2.068 178.414 176.300 0.077 0.000 1.137 385 R CA 2.300 58.443 56.100 0.071 0.000 0.943 385 R CB -0.418 29.911 30.300 0.049 0.000 0.846 385 R HN 0.478 nan 8.270 nan 0.000 0.431 386 D N -0.172 120.276 120.400 0.081 0.000 2.117 386 D HA -0.180 4.461 4.640 0.002 0.000 0.197 386 D C 1.635 177.984 176.300 0.082 0.000 0.987 386 D CA 1.102 55.142 54.000 0.067 0.000 0.829 386 D CB -0.370 40.468 40.800 0.063 0.000 0.961 386 D HN 0.213 nan 8.370 nan 0.000 0.460 387 F N 0.847 120.795 119.950 -0.003 0.000 2.171 387 F HA -0.167 4.361 4.527 0.002 0.000 0.300 387 F C 2.192 177.993 175.800 0.002 0.000 1.090 387 F CA 1.082 59.080 58.000 -0.004 0.000 1.293 387 F CB 0.018 39.011 39.000 -0.011 0.000 1.013 387 F HN -0.161 nan 8.300 nan 0.000 0.486 388 M N -0.421 119.272 119.600 0.155 0.000 2.419 388 M HA -0.057 4.424 4.480 0.002 0.000 0.264 388 M C 2.112 178.407 176.300 -0.008 0.000 1.082 388 M CA 1.077 56.423 55.300 0.076 0.000 1.119 388 M CB -1.050 31.620 32.600 0.117 0.000 1.398 388 M HN 0.253 nan 8.290 nan 0.000 0.453 389 L N -0.620 120.594 121.223 -0.015 0.000 2.156 389 L HA -0.070 4.271 4.340 0.002 0.000 0.208 389 L C 2.532 179.357 176.870 -0.074 0.000 1.095 389 L CA 0.893 55.716 54.840 -0.028 0.000 0.770 389 L CB -0.629 41.423 42.059 -0.011 0.000 0.914 389 L HN 0.225 nan 8.230 nan 0.000 0.439 390 A N -0.790 121.948 122.820 -0.138 0.000 2.021 390 A HA 0.018 4.339 4.320 0.002 0.000 0.216 390 A C 0.920 178.357 177.584 -0.245 0.000 1.163 390 A CA 0.667 52.593 52.037 -0.186 0.000 0.676 390 A CB -0.007 18.859 19.000 -0.224 0.000 0.818 390 A HN 0.404 nan 8.150 nan 0.000 0.453 391 N N 0.055 118.561 118.700 -0.323 0.000 2.765 391 N HA 0.169 4.910 4.740 0.002 0.000 0.277 391 N C -2.497 172.939 175.510 -0.124 0.000 1.750 391 N CA -0.877 51.997 53.050 -0.293 0.000 0.827 391 N CB 1.330 39.464 38.487 -0.589 0.000 1.200 391 N HN 0.272 nan 8.380 nan 0.000 0.494 392 P HA -0.031 nan 4.420 nan 0.000 0.231 392 P C 0.285 177.590 177.300 0.009 0.000 1.168 392 P CA 0.812 63.904 63.100 -0.013 0.000 0.779 392 P CB 0.434 32.128 31.700 -0.010 0.000 0.844 393 D N 0.567 120.967 120.400 0.001 0.000 3.085 393 D HA 0.238 4.879 4.640 0.002 0.000 0.243 393 D C -0.196 176.124 176.300 0.034 0.000 1.232 393 D CA -0.032 53.977 54.000 0.014 0.000 0.913 393 D CB -1.107 39.696 40.800 0.005 0.000 1.108 393 D HN 0.173 nan 8.370 nan 0.000 0.468 394 I N 0.043 120.643 120.570 0.050 0.000 2.619 394 I HA 0.169 4.340 4.170 0.002 0.000 0.292 394 I C 0.146 176.306 176.117 0.071 0.000 1.100 394 I CA -0.871 60.474 61.300 0.076 0.000 1.043 394 I CB 2.212 40.286 38.000 0.123 0.000 1.239 394 I HN -0.224 nan 8.210 nan 0.000 0.420 395 S N 5.016 120.756 115.700 0.067 0.000 2.565 395 S HA 0.432 4.904 4.470 0.002 0.000 0.276 395 S C -0.469 174.176 174.600 0.075 0.000 1.326 395 S CA -0.320 57.919 58.200 0.064 0.000 1.045 395 S CB 0.927 64.159 63.200 0.053 0.000 0.918 395 S HN 0.377 nan 8.310 nan 0.000 0.505 396 L N 4.657 125.925 121.223 0.076 0.000 2.345 396 L HA 0.502 4.843 4.340 0.002 0.000 0.274 396 L C -1.015 175.908 176.870 0.088 0.000 0.999 396 L CA -0.346 54.541 54.840 0.079 0.000 0.849 396 L CB 1.019 43.125 42.059 0.078 0.000 1.220 396 L HN 0.413 nan 8.230 nan 0.000 0.422 397 V N 5.122 125.094 119.914 0.097 0.000 2.509 397 V HA 0.454 4.575 4.120 0.002 0.000 0.284 397 V C -0.070 176.078 176.094 0.090 0.000 1.047 397 V CA -0.504 61.871 62.300 0.126 0.000 0.952 397 V CB 1.472 33.382 31.823 0.146 0.000 0.988 397 V HN 0.862 nan 8.190 nan 0.000 0.469 398 N N 3.358 122.108 118.700 0.083 0.000 2.455 398 N HA 0.429 5.170 4.740 0.002 0.000 0.285 398 N C -1.478 174.047 175.510 0.025 0.000 1.080 398 N CA -0.436 52.646 53.050 0.053 0.000 0.932 398 N CB 2.229 40.751 38.487 0.057 0.000 1.610 398 N HN 0.963 nan 8.380 nan 0.000 0.493 399 E N 2.215 122.420 120.200 0.008 0.000 2.423 399 E HA 0.746 5.097 4.350 0.002 0.000 0.280 399 E C -0.364 176.239 176.600 0.005 0.000 1.030 399 E CA -1.010 55.378 56.400 -0.021 0.000 0.812 399 E CB 2.181 31.823 29.700 -0.096 0.000 1.313 399 E HN 0.693 nan 8.360 nan 0.000 0.456 400 G N -0.385 108.414 108.800 -0.000 0.000 2.315 400 G HA2 0.363 4.324 3.960 0.002 0.000 0.296 400 G HA3 0.363 4.324 3.960 0.002 0.000 0.296 400 G C -0.246 174.685 174.900 0.051 0.000 1.289 400 G CA 0.040 45.161 45.100 0.035 0.000 0.996 400 G HN 0.921 nan 8.290 nan 0.000 0.487 401 A N -0.928 121.945 122.820 0.088 0.000 2.283 401 A HA 0.443 4.764 4.320 0.002 0.000 0.225 401 A C 1.892 179.472 177.584 -0.007 0.000 2.109 401 A CA 1.266 53.367 52.037 0.106 0.000 0.889 401 A CB -0.529 18.654 19.000 0.305 0.000 1.437 401 A HN 0.633 nan 8.150 nan 0.000 0.595 402 N N 0.853 119.507 118.700 -0.077 0.000 2.149 402 N HA -0.151 4.590 4.740 0.002 0.000 0.188 402 N C 1.794 177.058 175.510 -0.410 0.000 1.019 402 N CA 1.471 54.283 53.050 -0.396 0.000 0.857 402 N CB -0.278 37.741 38.487 -0.781 0.000 0.997 402 N HN 0.496 nan 8.380 nan 0.000 0.426 403 A N 0.929 123.687 122.820 -0.104 0.000 2.014 403 A HA -0.031 4.290 4.320 0.002 0.000 0.218 403 A C 2.215 179.824 177.584 0.043 0.000 1.163 403 A CA 0.585 52.678 52.037 0.092 0.000 0.652 403 A CB -0.314 18.797 19.000 0.185 0.000 0.808 403 A HN 0.211 nan 8.150 nan 0.000 0.449 404 L N -0.350 120.879 121.223 0.011 0.000 2.034 404 L HA -0.030 4.311 4.340 0.002 0.000 0.203 404 L C 1.668 178.536 176.870 -0.004 0.000 1.074 404 L CA 2.273 57.121 54.840 0.014 0.000 0.748 404 L CB -0.437 41.635 42.059 0.021 0.000 0.905 404 L HN 0.238 nan 8.230 nan 0.000 0.439 405 D N -0.220 120.161 120.400 -0.033 0.000 2.117 405 D HA -0.159 4.483 4.640 0.002 0.000 0.197 405 D C 1.919 178.193 176.300 -0.045 0.000 0.987 405 D CA 1.113 55.088 54.000 -0.041 0.000 0.829 405 D CB -0.303 40.462 40.800 -0.059 0.000 0.961 405 D HN 0.394 nan 8.370 nan 0.000 0.460 406 N N -0.007 118.651 118.700 -0.070 0.000 2.188 406 N HA -0.071 4.670 4.740 0.002 0.000 0.184 406 N C 1.700 177.222 175.510 0.021 0.000 1.018 406 N CA 0.973 54.004 53.050 -0.031 0.000 0.858 406 N CB -0.253 38.208 38.487 -0.044 0.000 0.989 406 N HN 0.162 nan 8.380 nan 0.000 0.426 407 T N 0.995 115.570 114.554 0.034 0.000 2.867 407 T HA -0.094 4.257 4.350 0.002 0.000 0.268 407 T C 1.942 176.661 174.700 0.032 0.000 1.057 407 T CA 0.758 62.885 62.100 0.046 0.000 1.136 407 T CB 0.107 69.007 68.868 0.054 0.000 0.874 407 T HN 0.295 nan 8.240 nan 0.000 0.466 408 R N 0.497 121.009 120.500 0.019 0.000 2.092 408 R HA 0.060 4.401 4.340 0.002 0.000 0.231 408 R C 2.481 178.785 176.300 0.007 0.000 1.119 408 R CA 1.174 57.283 56.100 0.014 0.000 0.970 408 R CB -0.270 30.032 30.300 0.003 0.000 0.864 408 R HN 0.369 nan 8.270 nan 0.000 0.440 409 M N 0.046 119.645 119.600 -0.001 0.000 2.123 409 M HA -0.092 4.389 4.480 0.002 0.000 0.263 409 M C 1.832 178.134 176.300 0.003 0.000 1.069 409 M CA 1.664 56.959 55.300 -0.007 0.000 1.133 409 M CB 0.080 32.672 32.600 -0.014 0.000 1.356 409 M HN 0.201 nan 8.290 nan 0.000 0.415 410 I N -0.423 120.157 120.570 0.016 0.000 2.339 410 I HA -0.071 4.100 4.170 0.002 0.000 0.245 410 I C 0.479 176.614 176.117 0.030 0.000 1.096 410 I CA 0.122 61.437 61.300 0.024 0.000 1.408 410 I CB 0.176 38.198 38.000 0.037 0.000 1.092 410 I HN -0.070 nan 8.210 nan 0.000 0.423 411 V N 3.201 123.138 119.914 0.038 0.000 2.370 411 V HA 0.032 4.153 4.120 0.002 0.000 0.257 411 V C -0.571 175.550 176.094 0.044 0.000 1.064 411 V CA -0.216 62.112 62.300 0.047 0.000 0.975 411 V CB -0.186 31.671 31.823 0.056 0.000 1.067 411 V HN 0.156 nan 8.190 nan 0.000 0.485 412 D N 5.712 126.136 120.400 0.041 0.000 2.417 412 D HA 0.209 4.850 4.640 0.002 0.000 0.250 412 D C 0.117 176.447 176.300 0.051 0.000 1.166 412 D CA 0.090 54.116 54.000 0.043 0.000 0.881 412 D CB 0.899 41.721 40.800 0.036 0.000 1.164 412 D HN 0.234 nan 8.370 nan 0.000 0.467 413 M N 2.785 122.420 119.600 0.058 0.000 2.157 413 M HA 0.212 4.693 4.480 0.002 0.000 0.354 413 M C 0.909 177.247 176.300 0.063 0.000 1.170 413 M CA -0.293 55.044 55.300 0.060 0.000 1.060 413 M CB 1.301 33.941 32.600 0.067 0.000 1.615 413 M HN 0.301 nan 8.290 nan 0.000 0.460 414 L N 0.885 122.139 121.223 0.050 0.000 2.664 414 L HA 0.251 4.592 4.340 0.002 0.000 0.233 414 L C 0.489 177.384 176.870 0.040 0.000 1.113 414 L CA 0.338 55.207 54.840 0.049 0.000 0.896 414 L CB 0.153 42.232 42.059 0.034 0.000 1.163 414 L HN 0.631 nan 8.230 nan 0.000 0.497 415 K N 0.941 121.363 120.400 0.036 0.000 2.318 415 K HA 0.450 4.771 4.320 0.002 0.000 0.249 415 K C -2.579 174.039 176.600 0.030 0.000 0.942 415 K CA -1.819 54.483 56.287 0.025 0.000 0.808 415 K CB 2.431 34.942 32.500 0.017 0.000 1.189 415 K HN -0.283 nan 8.250 nan 0.000 0.428 416 P HA 0.182 nan 4.420 nan 0.000 0.281 416 P C -0.986 176.324 177.300 0.018 0.000 1.249 416 P CA -0.196 62.915 63.100 0.017 0.000 0.810 416 P CB 0.735 32.427 31.700 -0.014 0.000 1.008 417 R N -0.115 120.419 120.500 0.057 0.000 3.641 417 R HA -0.151 4.190 4.340 0.002 0.000 0.286 417 R C 0.852 177.210 176.300 0.097 0.000 1.153 417 R CA 0.548 56.701 56.100 0.089 0.000 0.775 417 R CB -1.287 28.951 30.300 -0.104 0.000 1.215 417 R HN 0.506 nan 8.270 nan 0.000 0.474 418 K N 0.399 120.853 120.400 0.090 0.000 2.262 418 K HA 0.076 4.397 4.320 0.002 0.000 0.200 418 K C 0.947 177.595 176.600 0.080 0.000 1.058 418 K CA 0.224 56.553 56.287 0.071 0.000 0.974 418 K CB 0.158 32.693 32.500 0.058 0.000 0.910 418 K HN 0.201 nan 8.250 nan 0.000 0.484 419 R N 1.843 122.396 120.500 0.088 0.000 2.316 419 R HA 0.193 4.534 4.340 0.002 0.000 0.314 419 R C -0.807 175.531 176.300 0.063 0.000 1.069 419 R CA 0.076 56.223 56.100 0.078 0.000 0.959 419 R CB 0.019 30.364 30.300 0.074 0.000 0.987 419 R HN -0.026 nan 8.270 nan 0.000 0.446 420 L N 5.646 126.908 121.223 0.066 0.000 2.377 420 L HA 0.388 4.729 4.340 0.002 0.000 0.270 420 L C -0.792 176.205 176.870 0.213 0.000 0.991 420 L CA -0.884 53.987 54.840 0.051 0.000 0.851 420 L CB 1.446 43.486 42.059 -0.031 0.000 1.218 420 L HN 0.761 nan 8.230 nan 0.000 0.420 421 D N 0.141 120.666 120.400 0.209 0.000 2.758 421 D HA 0.295 4.936 4.640 0.002 0.000 0.262 421 D C 0.671 177.068 176.300 0.162 0.000 1.113 421 D CA -0.688 53.408 54.000 0.161 0.000 1.114 421 D CB 0.879 41.730 40.800 0.085 0.000 1.363 421 D HN 0.079 nan 8.370 nan 0.000 0.617 422 S N -1.186 114.551 115.700 0.062 0.000 2.419 422 S HA 0.265 4.736 4.470 0.002 0.000 0.235 422 S C 1.288 175.973 174.600 0.141 0.000 1.019 422 S CA 1.147 59.362 58.200 0.025 0.000 0.982 422 S CB -1.065 62.141 63.200 0.010 0.000 0.789 422 S HN 0.998 nan 8.310 nan 0.000 0.490 423 G N 0.564 109.452 108.800 0.147 0.000 2.642 423 G HA2 -0.293 3.668 3.960 0.002 0.000 0.231 423 G HA3 -0.293 3.668 3.960 0.002 0.000 0.231 423 G C 0.619 175.608 174.900 0.148 0.000 1.338 423 G CA 0.068 45.238 45.100 0.117 0.000 0.883 423 G HN 0.218 nan 8.290 nan 0.000 0.570 424 T N -0.391 114.198 114.554 0.059 0.000 2.803 424 T HA -0.094 4.257 4.350 0.002 0.000 0.269 424 T C 1.562 176.549 174.700 0.479 0.000 1.052 424 T CA 2.324 64.525 62.100 0.168 0.000 1.136 424 T CB -0.108 68.712 68.868 -0.079 0.000 0.864 424 T HN 0.431 nan 8.240 nan 0.000 0.467 425 W N 0.986 122.392 121.300 0.178 0.000 3.290 425 W HA 0.463 5.124 4.660 0.002 0.000 0.287 425 W C 1.525 178.079 176.519 0.057 0.000 1.288 425 W CA -0.635 56.770 57.345 0.100 0.000 1.725 425 W CB -0.860 28.641 29.460 0.068 0.000 1.103 425 W HN 0.389 nan 8.180 nan 0.000 0.670 426 G N 1.632 110.639 108.800 0.344 0.000 2.323 426 G HA2 -0.275 3.686 3.960 0.002 0.000 0.292 426 G HA3 -0.275 3.686 3.960 0.002 0.000 0.292 426 G C 0.009 174.921 174.900 0.020 0.000 1.040 426 G CA 0.184 45.396 45.100 0.187 0.000 0.942 426 G HN -0.018 nan 8.290 nan 0.000 0.506 427 V N 2.130 122.047 119.914 0.005 0.000 2.450 427 V HA 0.201 4.322 4.120 0.002 0.000 0.281 427 V C 1.065 176.949 176.094 -0.351 0.000 1.019 427 V CA 0.011 62.200 62.300 -0.185 0.000 1.062 427 V CB 0.879 32.546 31.823 -0.259 0.000 0.979 427 V HN 0.423 nan 8.190 nan 0.000 0.477 428 M N 4.482 123.777 119.600 -0.508 0.000 2.146 428 M HA 0.446 4.927 4.480 0.002 0.000 0.352 428 M C 1.096 176.922 176.300 -0.789 0.000 1.343 428 M CA 0.345 55.209 55.300 -0.728 0.000 1.115 428 M CB 0.049 31.935 32.600 -1.190 0.000 1.657 428 M HN 0.935 nan 8.290 nan 0.000 0.471 429 G N 3.097 111.599 108.800 -0.498 0.000 2.672 429 G HA2 -0.169 3.792 3.960 0.002 0.000 0.197 429 G HA3 -0.169 3.792 3.960 0.002 0.000 0.197 429 G C 0.364 175.011 174.900 -0.422 0.000 0.995 429 G CA 0.120 45.071 45.100 -0.247 0.000 0.754 429 G HN 0.662 nan 8.290 nan 0.000 0.505 430 I N 1.036 121.114 120.570 -0.819 0.000 3.291 430 I HA 0.433 4.604 4.170 0.002 0.000 0.279 430 I C 2.144 177.828 176.117 -0.722 0.000 1.294 430 I CA 1.001 61.602 61.300 -1.166 0.000 1.428 430 I CB -0.968 35.992 38.000 -1.733 0.000 1.070 430 I HN 0.115 nan 8.210 nan 0.000 0.478 431 G N 1.592 110.169 108.800 -0.373 0.000 2.587 431 G HA2 -0.202 3.759 3.960 0.002 0.000 0.217 431 G HA3 -0.202 3.759 3.960 0.002 0.000 0.217 431 G C 1.424 176.309 174.900 -0.025 0.000 1.240 431 G CA 1.417 46.427 45.100 -0.150 0.000 0.794 431 G HN 0.327 nan 8.290 nan 0.000 0.580 432 M N 1.055 120.629 119.600 -0.042 0.000 2.288 432 M HA 0.108 4.589 4.480 0.002 0.000 0.266 432 M C 2.827 179.218 176.300 0.153 0.000 1.072 432 M CA 1.014 56.336 55.300 0.036 0.000 1.132 432 M CB -1.589 30.982 32.600 -0.049 0.000 1.386 432 M HN 0.291 nan 8.290 nan 0.000 0.432 433 G N -0.481 108.443 108.800 0.208 0.000 2.421 433 G HA2 -0.237 3.724 3.960 0.002 0.000 0.216 433 G HA3 -0.237 3.724 3.960 0.002 0.000 0.216 433 G C 1.341 176.420 174.900 0.299 0.000 1.171 433 G CA 0.525 45.828 45.100 0.338 0.000 0.775 433 G HN 0.275 nan 8.290 nan 0.000 0.543 434 Y N 0.675 121.003 120.300 0.046 0.000 2.207 434 Y HA -0.133 4.418 4.550 0.002 0.000 0.287 434 Y C 3.145 179.052 175.900 0.011 0.000 1.156 434 Y CA 0.055 58.158 58.100 0.006 0.000 1.182 434 Y CB -1.071 37.386 38.460 -0.006 0.000 0.979 434 Y HN 0.225 nan 8.280 nan 0.000 0.521 435 C N -1.336 118.081 119.300 0.194 0.000 2.432 435 C HA -0.116 4.345 4.460 0.002 0.000 0.277 435 C C 2.864 177.897 174.990 0.071 0.000 1.249 435 C CA 0.912 60.000 59.018 0.117 0.000 1.725 435 C CB -1.192 26.612 27.740 0.106 0.000 2.028 435 C HN 0.323 nan 8.230 nan 0.000 0.477 436 V N 1.393 121.352 119.914 0.075 0.000 2.295 436 V HA -0.196 3.925 4.120 0.002 0.000 0.246 436 V C 2.682 178.732 176.094 -0.074 0.000 1.049 436 V CA 2.275 64.564 62.300 -0.019 0.000 1.024 436 V CB -1.300 30.527 31.823 0.006 0.000 0.648 436 V HN 0.602 nan 8.190 nan 0.000 0.447 437 A N 0.031 122.826 122.820 -0.041 0.000 1.873 437 A HA -0.053 4.268 4.320 0.002 0.000 0.215 437 A C 2.451 180.027 177.584 -0.014 0.000 1.186 437 A CA 1.948 53.938 52.037 -0.077 0.000 0.616 437 A CB -0.894 17.944 19.000 -0.269 0.000 0.823 437 A HN 0.554 nan 8.150 nan 0.000 0.442 438 A N -0.024 122.785 122.820 -0.018 0.000 1.908 438 A HA 0.074 4.395 4.320 0.002 0.000 0.218 438 A C 2.509 180.105 177.584 0.020 0.000 1.181 438 A CA 2.414 54.450 52.037 -0.001 0.000 0.627 438 A CB -1.060 17.947 19.000 0.011 0.000 0.818 438 A HN 1.071 nan 8.150 nan 0.000 0.445 439 A N -0.286 122.547 122.820 0.021 0.000 1.873 439 A HA 0.183 4.504 4.320 0.002 0.000 0.215 439 A C 2.546 180.152 177.584 0.036 0.000 1.186 439 A CA 2.162 54.218 52.037 0.031 0.000 0.616 439 A CB -1.120 17.898 19.000 0.030 0.000 0.823 439 A HN 1.110 nan 8.150 nan 0.000 0.442 440 A N -0.187 122.635 122.820 0.003 0.000 1.902 440 A HA -0.023 4.298 4.320 0.002 0.000 0.217 440 A C 2.298 179.947 177.584 0.108 0.000 1.181 440 A CA 2.424 54.497 52.037 0.059 0.000 0.623 440 A CB -1.108 17.863 19.000 -0.047 0.000 0.818 440 A HN 1.189 nan 8.150 nan 0.000 0.443 441 V N -2.551 117.418 119.914 0.092 0.000 2.878 441 V HA -0.038 4.083 4.120 0.002 0.000 0.250 441 V C 2.219 178.343 176.094 0.050 0.000 1.075 441 V CA 2.106 64.456 62.300 0.083 0.000 1.096 441 V CB -1.159 30.712 31.823 0.080 0.000 0.724 441 V HN 0.652 nan 8.190 nan 0.000 0.467 442 T N -2.750 111.828 114.554 0.040 0.000 3.031 442 T HA 0.296 4.647 4.350 0.002 0.000 0.254 442 T C 1.856 176.579 174.700 0.038 0.000 1.060 442 T CA 1.084 63.202 62.100 0.030 0.000 1.135 442 T CB -0.171 68.713 68.868 0.025 0.000 0.896 442 T HN 1.637 nan 8.240 nan 0.000 0.472 443 G N 1.586 110.416 108.800 0.051 0.000 2.179 443 G HA2 -0.254 3.707 3.960 0.002 0.000 0.257 443 G HA3 -0.254 3.707 3.960 0.002 0.000 0.257 443 G C -0.068 174.862 174.900 0.051 0.000 1.010 443 G CA 0.714 45.847 45.100 0.056 0.000 0.736 443 G HN 0.740 nan 8.290 nan 0.000 0.513 444 K N -0.382 120.047 120.400 0.050 0.000 2.378 444 K HA 0.603 4.924 4.320 0.002 0.000 0.244 444 K C -2.643 173.993 176.600 0.059 0.000 1.039 444 K CA -2.340 53.978 56.287 0.050 0.000 0.863 444 K CB 1.773 34.298 32.500 0.042 0.000 1.326 444 K HN -0.062 nan 8.250 nan 0.000 0.460 445 P HA 0.116 nan 4.420 nan 0.000 0.272 445 P C -1.158 176.188 177.300 0.077 0.000 1.230 445 P CA -0.431 62.716 63.100 0.078 0.000 0.788 445 P CB 0.610 32.370 31.700 0.099 0.000 0.949 446 V N 2.627 122.585 119.914 0.074 0.000 2.735 446 V HA 0.475 4.596 4.120 0.002 0.000 0.310 446 V C 0.001 176.134 176.094 0.064 0.000 1.061 446 V CA -0.528 61.815 62.300 0.071 0.000 0.913 446 V CB 1.946 33.809 31.823 0.068 0.000 1.005 446 V HN 0.361 nan 8.190 nan 0.000 0.428 447 I N 2.811 123.419 120.570 0.063 0.000 2.465 447 I HA 0.770 4.941 4.170 0.002 0.000 0.291 447 I C 0.008 176.153 176.117 0.047 0.000 1.014 447 I CA -0.661 60.661 61.300 0.037 0.000 1.093 447 I CB 2.049 40.065 38.000 0.028 0.000 1.267 447 I HN 0.710 nan 8.210 nan 0.000 0.431 448 A N 6.197 129.039 122.820 0.036 0.000 2.303 448 A HA 0.740 5.061 4.320 0.002 0.000 0.320 448 A C -0.748 176.850 177.584 0.023 0.000 1.192 448 A CA -0.500 51.565 52.037 0.047 0.000 0.821 448 A CB 1.224 20.264 19.000 0.066 0.000 1.188 448 A HN 0.437 nan 8.150 nan 0.000 0.492 449 V N 3.948 123.882 119.914 0.032 0.000 2.318 449 V HA 0.327 4.448 4.120 0.002 0.000 0.271 449 V C -0.406 175.708 176.094 0.033 0.000 1.030 449 V CA -0.390 61.925 62.300 0.025 0.000 0.844 449 V CB 0.767 32.613 31.823 0.039 0.000 1.015 449 V HN 0.849 nan 8.190 nan 0.000 0.460 450 E N 3.259 123.468 120.200 0.015 0.000 2.158 450 E HA 0.475 4.826 4.350 0.002 0.000 0.271 450 E C 0.403 177.018 176.600 0.024 0.000 0.911 450 E CA -0.290 56.130 56.400 0.033 0.000 0.767 450 E CB 2.427 32.159 29.700 0.053 0.000 1.120 450 E HN 0.714 nan 8.360 nan 0.000 0.405 451 G N 1.821 110.658 108.800 0.061 0.000 2.594 451 G HA2 0.014 3.975 3.960 0.002 0.000 0.243 451 G HA3 0.014 3.975 3.960 0.002 0.000 0.243 451 G C 0.768 175.701 174.900 0.055 0.000 1.229 451 G CA -0.298 44.849 45.100 0.078 0.000 0.843 451 G HN 0.503 nan 8.290 nan 0.000 0.578 452 D N 0.069 120.490 120.400 0.035 0.000 2.149 452 D HA -0.159 4.482 4.640 0.002 0.000 0.201 452 D C 2.151 178.519 176.300 0.114 0.000 0.972 452 D CA 1.356 55.354 54.000 -0.003 0.000 0.835 452 D CB -0.520 40.293 40.800 0.021 0.000 0.966 452 D HN 0.338 nan 8.370 nan 0.000 0.476 453 S N 0.501 116.271 115.700 0.117 0.000 2.345 453 S HA -0.055 4.416 4.470 0.002 0.000 0.220 453 S C 2.250 177.023 174.600 0.290 0.000 1.031 453 S CA 1.755 60.047 58.200 0.153 0.000 0.996 453 S CB -0.642 62.619 63.200 0.101 0.000 0.882 453 S HN 0.401 nan 8.310 nan 0.000 0.445 454 A N 1.063 124.017 122.820 0.223 0.000 1.915 454 A HA -0.165 4.157 4.320 0.002 0.000 0.220 454 A C 2.058 179.795 177.584 0.255 0.000 1.198 454 A CA 2.146 54.296 52.037 0.188 0.000 0.647 454 A CB -1.408 17.623 19.000 0.051 0.000 0.825 454 A HN 0.763 nan 8.150 nan 0.000 0.456 455 F N 1.190 121.160 119.950 0.033 0.000 2.171 455 F HA -0.022 4.506 4.527 0.002 0.000 0.300 455 F C 2.135 177.938 175.800 0.006 0.000 1.090 455 F CA 1.548 59.525 58.000 -0.039 0.000 1.293 455 F CB -0.595 38.292 39.000 -0.187 0.000 1.013 455 F HN 0.175 nan 8.300 nan 0.000 0.486 456 G N -1.089 107.697 108.800 -0.023 0.000 2.625 456 G HA2 -0.200 3.761 3.960 0.002 0.000 0.214 456 G HA3 -0.200 3.761 3.960 0.002 0.000 0.214 456 G C 1.272 175.997 174.900 -0.292 0.000 1.132 456 G CA 0.382 45.373 45.100 -0.181 0.000 0.782 456 G HN 0.426 nan 8.290 nan 0.000 0.538 457 F N 1.236 121.057 119.950 -0.216 0.000 2.416 457 F HA 0.082 4.610 4.527 0.002 0.000 0.296 457 F C 2.442 178.123 175.800 -0.198 0.000 1.099 457 F CA 1.265 59.176 58.000 -0.148 0.000 1.427 457 F CB 0.456 39.396 39.000 -0.101 0.000 1.079 457 F HN 0.203 nan 8.300 nan 0.000 0.536 458 S N -1.675 113.850 115.700 -0.292 0.000 2.819 458 S HA 0.290 4.761 4.470 0.002 0.000 0.249 458 S C 1.814 176.015 174.600 -0.666 0.000 1.030 458 S CA 0.125 57.886 58.200 -0.732 0.000 1.052 458 S CB -0.205 62.569 63.200 -0.710 0.000 1.017 458 S HN 0.213 nan 8.310 nan 0.000 0.576 459 G N 2.547 110.885 108.800 -0.770 0.000 2.440 459 G HA2 -0.233 3.728 3.960 0.002 0.000 0.218 459 G HA3 -0.233 3.728 3.960 0.002 0.000 0.218 459 G C 1.235 175.921 174.900 -0.357 0.000 1.154 459 G CA 1.310 45.771 45.100 -1.064 0.000 0.767 459 G HN 0.490 nan 8.290 nan 0.000 0.552 460 M N 0.907 120.376 119.600 -0.218 0.000 2.346 460 M HA 0.001 4.482 4.480 0.002 0.000 0.263 460 M C 1.900 178.102 176.300 -0.163 0.000 1.064 460 M CA 0.939 56.168 55.300 -0.118 0.000 1.083 460 M CB -0.190 32.379 32.600 -0.051 0.000 1.399 460 M HN 0.107 nan 8.290 nan 0.000 0.435 461 E N -0.391 119.717 120.200 -0.154 0.000 2.478 461 E HA -0.104 4.248 4.350 0.002 0.000 0.198 461 E C 1.833 178.385 176.600 -0.080 0.000 1.046 461 E CA 0.374 56.719 56.400 -0.091 0.000 0.870 461 E CB -0.528 29.154 29.700 -0.031 0.000 0.818 461 E HN 0.373 nan 8.360 nan 0.000 0.527 462 L N 1.803 123.001 121.223 -0.042 0.000 2.054 462 L HA -0.257 4.084 4.340 0.002 0.000 0.220 462 L C 2.346 179.173 176.870 -0.072 0.000 1.081 462 L CA 1.826 56.693 54.840 0.044 0.000 0.780 462 L CB -0.768 41.414 42.059 0.205 0.000 0.893 462 L HN 0.165 nan 8.230 nan 0.000 0.438 463 E N -1.076 118.909 120.200 -0.358 0.000 2.153 463 E HA -0.172 4.179 4.350 0.002 0.000 0.194 463 E C 1.900 178.372 176.600 -0.213 0.000 0.988 463 E CA 1.662 57.773 56.400 -0.481 0.000 0.811 463 E CB 0.092 29.204 29.700 -0.979 0.000 0.746 463 E HN 0.542 nan 8.360 nan 0.000 0.466 464 T N 1.449 115.905 114.554 -0.164 0.000 2.708 464 T HA -0.088 4.263 4.350 0.002 0.000 0.266 464 T C 2.104 176.812 174.700 0.014 0.000 1.037 464 T CA 1.377 63.418 62.100 -0.098 0.000 1.146 464 T CB -0.204 68.540 68.868 -0.208 0.000 0.865 464 T HN 0.175 nan 8.240 nan 0.000 0.435 465 I N 0.828 121.404 120.570 0.010 0.000 2.208 465 I HA -0.202 3.969 4.170 0.002 0.000 0.245 465 I C 2.622 178.790 176.117 0.086 0.000 1.097 465 I CA 0.852 62.195 61.300 0.072 0.000 1.363 465 I CB -0.469 37.574 38.000 0.071 0.000 1.051 465 I HN 0.342 nan 8.210 nan 0.000 0.413 466 C N 0.092 119.425 119.300 0.055 0.000 2.453 466 C HA -0.128 4.333 4.460 0.002 0.000 0.277 466 C C 2.945 177.939 174.990 0.007 0.000 1.262 466 C CA 0.715 59.769 59.018 0.061 0.000 1.718 466 C CB -1.116 26.688 27.740 0.106 0.000 2.031 466 C HN 0.472 nan 8.230 nan 0.000 0.480 467 R N -0.246 120.200 120.500 -0.090 0.000 2.127 467 R HA -0.160 4.181 4.340 0.002 0.000 0.238 467 R C 1.263 177.354 176.300 -0.347 0.000 1.134 467 R CA 1.849 57.793 56.100 -0.260 0.000 0.975 467 R CB -0.286 29.751 30.300 -0.438 0.000 0.865 467 R HN 0.615 nan 8.270 nan 0.000 0.447 468 Y N 0.747 121.084 120.300 0.062 0.000 2.468 468 Y HA 0.246 4.797 4.550 0.002 0.000 0.268 468 Y C 0.007 175.964 175.900 0.094 0.000 1.177 468 Y CA -0.444 57.718 58.100 0.104 0.000 1.265 468 Y CB 0.198 38.774 38.460 0.193 0.000 1.103 468 Y HN 0.081 nan 8.280 nan 0.000 0.522 469 N N 0.871 119.661 118.700 0.151 0.000 2.714 469 N HA -0.208 4.533 4.740 0.002 0.000 0.253 469 N C -0.917 174.673 175.510 0.134 0.000 1.024 469 N CA 0.659 53.780 53.050 0.119 0.000 0.726 469 N CB -1.494 37.051 38.487 0.097 0.000 0.908 469 N HN 0.369 nan 8.380 nan 0.000 0.542 470 L N 0.877 122.185 121.223 0.141 0.000 2.334 470 L HA 0.332 4.673 4.340 0.002 0.000 0.277 470 L C -1.289 175.640 176.870 0.098 0.000 1.075 470 L CA -1.669 53.245 54.840 0.124 0.000 0.804 470 L CB 0.857 42.986 42.059 0.117 0.000 1.174 470 L HN -0.106 nan 8.230 nan 0.000 0.438 471 P HA 0.065 nan 4.420 nan 0.000 0.231 471 P C -0.691 176.654 177.300 0.075 0.000 1.756 471 P CA 0.111 63.260 63.100 0.080 0.000 0.990 471 P CB -0.074 31.672 31.700 0.077 0.000 1.973 472 V N 1.321 121.281 119.914 0.076 0.000 2.417 472 V HA 0.312 4.434 4.120 0.002 0.000 0.291 472 V C 0.495 176.627 176.094 0.063 0.000 1.024 472 V CA -0.133 62.209 62.300 0.070 0.000 0.861 472 V CB 2.007 33.876 31.823 0.077 0.000 0.985 472 V HN 0.123 nan 8.190 nan 0.000 0.436 473 T N 4.490 119.067 114.554 0.039 0.000 2.788 473 T HA 0.429 4.780 4.350 0.002 0.000 0.296 473 T C -0.247 174.456 174.700 0.005 0.000 1.009 473 T CA -0.288 61.818 62.100 0.011 0.000 0.949 473 T CB 1.186 70.022 68.868 -0.053 0.000 0.946 473 T HN 0.338 nan 8.240 nan 0.000 0.453 474 V N 5.861 125.784 119.914 0.017 0.000 2.364 474 V HA 0.390 4.511 4.120 0.002 0.000 0.272 474 V C 0.172 176.230 176.094 -0.059 0.000 1.036 474 V CA -0.667 61.632 62.300 -0.002 0.000 0.880 474 V CB 0.578 32.416 31.823 0.026 0.000 0.991 474 V HN 0.792 nan 8.190 nan 0.000 0.460 475 I N 6.162 126.689 120.570 -0.071 0.000 2.312 475 I HA 0.365 4.536 4.170 0.002 0.000 0.290 475 I C -0.373 175.667 176.117 -0.128 0.000 1.008 475 I CA -0.403 60.841 61.300 -0.094 0.000 1.226 475 I CB 1.163 39.116 38.000 -0.078 0.000 1.371 475 I HN 0.338 nan 8.210 nan 0.000 0.468 476 I N 7.093 127.548 120.570 -0.191 0.000 2.325 476 I HA 0.211 4.382 4.170 0.002 0.000 0.291 476 I C 0.333 176.364 176.117 -0.145 0.000 1.019 476 I CA -0.513 60.627 61.300 -0.266 0.000 1.302 476 I CB 1.224 38.929 38.000 -0.491 0.000 1.401 476 I HN 0.508 nan 8.210 nan 0.000 0.485 477 M N 5.545 125.090 119.600 -0.091 0.000 3.011 477 M HA 0.078 4.559 4.480 0.002 0.000 0.292 477 M C 0.404 176.677 176.300 -0.044 0.000 1.440 477 M CA -0.074 55.193 55.300 -0.056 0.000 1.552 477 M CB -1.231 31.393 32.600 0.040 0.000 1.187 477 M HN 0.349 nan 8.290 nan 0.000 0.520 478 N N 3.455 122.127 118.700 -0.046 0.000 2.739 478 N HA 0.010 4.751 4.740 0.002 0.000 0.266 478 N C 0.558 176.074 175.510 0.009 0.000 1.168 478 N CA 0.091 53.151 53.050 0.018 0.000 1.055 478 N CB 0.198 38.731 38.487 0.077 0.000 1.393 478 N HN 0.413 nan 8.380 nan 0.000 0.514 479 N N 1.899 120.612 118.700 0.022 0.000 2.280 479 N HA 0.065 4.806 4.740 0.002 0.000 0.192 479 N C 0.820 176.360 175.510 0.051 0.000 1.109 479 N CA 0.530 53.595 53.050 0.025 0.000 0.855 479 N CB -0.049 38.469 38.487 0.051 0.000 0.974 479 N HN 0.367 nan 8.380 nan 0.000 0.482 480 G N -1.284 107.557 108.800 0.067 0.000 2.165 480 G HA2 0.196 4.157 3.960 0.002 0.000 0.226 480 G HA3 0.196 4.157 3.960 0.002 0.000 0.226 480 G C 0.219 175.153 174.900 0.056 0.000 1.035 480 G CA 0.219 45.357 45.100 0.063 0.000 0.744 480 G HN 0.993 nan 8.290 nan 0.000 0.501 481 G N -1.360 107.475 108.800 0.059 0.000 2.341 481 G HA2 0.476 4.437 3.960 0.002 0.000 0.293 481 G HA3 0.476 4.437 3.960 0.002 0.000 0.293 481 G C -0.771 174.123 174.900 -0.010 0.000 1.298 481 G CA -0.453 44.662 45.100 0.025 0.000 0.868 481 G HN 0.858 nan 8.290 nan 0.000 0.540 482 I N 1.807 122.312 120.570 -0.108 0.000 2.337 482 I HA 0.323 4.494 4.170 0.002 0.000 0.291 482 I C 0.979 176.868 176.117 -0.379 0.000 1.046 482 I CA -0.085 61.009 61.300 -0.343 0.000 1.324 482 I CB 0.044 37.738 38.000 -0.510 0.000 1.409 482 I HN 0.731 nan 8.210 nan 0.000 0.494 483 Y N 3.488 123.828 120.300 0.068 0.000 2.740 483 Y HA -0.361 4.190 4.550 0.002 0.000 0.482 483 Y C 0.550 176.503 175.900 0.087 0.000 1.156 483 Y CA 0.675 58.810 58.100 0.058 0.000 2.839 483 Y CB -1.345 37.136 38.460 0.034 0.000 0.979 483 Y HN 0.511 nan 8.280 nan 0.000 0.561 484 K N -0.566 119.965 120.400 0.219 0.000 2.477 484 K HA 0.679 5.000 4.320 0.002 0.000 0.255 484 K C 0.719 177.377 176.600 0.097 0.000 0.952 484 K CA -0.097 56.283 56.287 0.156 0.000 0.826 484 K CB 2.123 34.710 32.500 0.145 0.000 1.331 484 K HN 0.209 nan 8.250 nan 0.000 0.437 485 G N 0.752 109.600 108.800 0.080 0.000 3.393 485 G HA2 -0.044 3.917 3.960 0.002 0.000 0.255 485 G HA3 -0.044 3.917 3.960 0.002 0.000 0.255 485 G C 0.265 175.190 174.900 0.043 0.000 1.097 485 G CA -0.141 44.991 45.100 0.054 0.000 0.780 485 G HN 0.621 nan 8.290 nan 0.000 0.540 486 N N -0.190 118.539 118.700 0.047 0.000 2.241 486 N HA 0.058 4.799 4.740 0.002 0.000 0.238 486 N C -0.038 175.493 175.510 0.036 0.000 1.244 486 N CA -0.524 52.548 53.050 0.037 0.000 0.880 486 N CB 0.080 38.589 38.487 0.037 0.000 1.179 486 N HN 0.332 nan 8.380 nan 0.000 0.513 487 E N 1.077 121.301 120.200 0.041 0.000 2.415 487 E HA 0.340 4.691 4.350 0.002 0.000 0.263 487 E C -0.199 176.417 176.600 0.027 0.000 0.995 487 E CA -0.415 56.008 56.400 0.039 0.000 0.915 487 E CB 0.640 30.367 29.700 0.045 0.000 0.951 487 E HN 0.376 nan 8.360 nan 0.000 0.449 488 A N 4.658 127.493 122.820 0.025 0.000 2.445 488 A HA 0.070 4.391 4.320 0.002 0.000 0.242 488 A C -0.432 177.161 177.584 0.016 0.000 1.075 488 A CA -0.485 51.563 52.037 0.018 0.000 0.777 488 A CB 0.302 19.312 19.000 0.017 0.000 1.013 488 A HN 0.748 nan 8.150 nan 0.000 0.493 489 D N 3.001 123.408 120.400 0.012 0.000 2.472 489 D HA 0.131 4.772 4.640 0.002 0.000 0.248 489 D C -1.012 175.294 176.300 0.009 0.000 1.174 489 D CA -0.675 53.331 54.000 0.009 0.000 0.883 489 D CB 0.542 41.346 40.800 0.006 0.000 1.149 489 D HN 0.326 nan 8.370 nan 0.000 0.488 490 P HA -0.124 nan 4.420 nan 0.000 0.219 490 P C 0.164 177.467 177.300 0.006 0.000 1.150 490 P CA 1.028 64.133 63.100 0.009 0.000 0.814 490 P CB 0.658 32.363 31.700 0.009 0.000 0.787 491 Q N -1.029 118.774 119.800 0.005 0.000 2.433 491 Q HA 0.414 4.756 4.340 0.002 0.000 0.279 491 Q C -2.714 173.288 176.000 0.003 0.000 1.105 491 Q CA -2.590 53.215 55.803 0.004 0.000 0.815 491 Q CB 1.327 30.067 28.738 0.003 0.000 1.403 491 Q HN -0.069 nan 8.270 nan 0.000 0.435 492 P HA 0.008 nan 4.420 nan 0.000 0.258 492 P C 0.497 177.798 177.300 0.001 0.000 1.187 492 P CA 1.123 64.224 63.100 0.002 0.000 0.767 492 P CB -0.036 31.664 31.700 0.001 0.000 0.770 493 G N 2.031 110.832 108.800 0.001 0.000 2.168 493 G HA2 -0.223 3.738 3.960 0.002 0.000 0.257 493 G HA3 -0.223 3.738 3.960 0.002 0.000 0.257 493 G C 0.050 174.950 174.900 -0.000 0.000 0.997 493 G CA -0.142 44.958 45.100 -0.000 0.000 0.708 493 G HN 0.517 nan 8.290 nan 0.000 0.520 494 V N 1.470 121.385 119.914 0.001 0.000 2.370 494 V HA 0.510 4.631 4.120 0.002 0.000 0.283 494 V C 0.904 176.999 176.094 0.001 0.000 1.023 494 V CA -0.860 61.440 62.300 0.000 0.000 0.857 494 V CB 1.741 33.564 31.823 0.001 0.000 0.985 494 V HN 0.396 nan 8.190 nan 0.000 0.443 495 I N 4.074 124.645 120.570 0.000 0.000 2.588 495 I HA 0.181 4.352 4.170 0.002 0.000 0.283 495 I C 1.057 177.175 176.117 0.002 0.000 1.119 495 I CA 0.498 61.799 61.300 0.001 0.000 1.419 495 I CB 1.244 39.244 38.000 -0.001 0.000 1.394 495 I HN 0.778 nan 8.210 nan 0.000 0.562 496 S N 5.750 121.453 115.700 0.006 0.000 2.573 496 S HA -0.030 4.441 4.470 0.002 0.000 0.277 496 S C 1.415 176.017 174.600 0.003 0.000 1.346 496 S CA -0.313 57.892 58.200 0.008 0.000 1.034 496 S CB 0.647 63.856 63.200 0.015 0.000 0.879 496 S HN 0.858 nan 8.310 nan 0.000 0.528 497 C N 2.212 121.513 119.300 0.003 0.000 2.437 497 C HA 0.089 4.550 4.460 0.002 0.000 0.283 497 C C 2.337 177.318 174.990 -0.016 0.000 1.424 497 C CA 0.643 59.658 59.018 -0.006 0.000 1.782 497 C CB -2.321 25.417 27.740 -0.003 0.000 1.833 497 C HN 0.960 nan 8.230 nan 0.000 0.532 498 T N -2.953 111.594 114.554 -0.012 0.000 3.081 498 T HA 0.152 4.503 4.350 0.002 0.000 0.250 498 T C 0.785 175.470 174.700 -0.024 0.000 1.100 498 T CA -0.011 62.067 62.100 -0.037 0.000 1.038 498 T CB -0.210 68.645 68.868 -0.023 0.000 0.962 498 T HN 0.441 nan 8.240 nan 0.000 0.516 499 R N 1.276 121.773 120.500 -0.005 0.000 2.438 499 R HA 0.552 4.893 4.340 0.002 0.000 0.287 499 R C -0.439 175.864 176.300 0.006 0.000 1.077 499 R CA -0.177 55.926 56.100 0.005 0.000 1.034 499 R CB 0.681 30.985 30.300 0.008 0.000 0.993 499 R HN 0.397 nan 8.270 nan 0.000 0.459 500 L N 1.021 122.257 121.223 0.021 0.000 2.370 500 L HA 0.342 4.683 4.340 0.002 0.000 0.266 500 L C 0.271 177.161 176.870 0.034 0.000 1.002 500 L CA -0.916 53.945 54.840 0.035 0.000 0.818 500 L CB 2.212 44.314 42.059 0.070 0.000 1.325 500 L HN 0.510 nan 8.230 nan 0.000 0.418 501 T N 0.889 115.455 114.554 0.020 0.000 2.908 501 T HA -0.005 4.346 4.350 0.002 0.000 0.301 501 T C 0.561 175.261 174.700 -0.000 0.000 1.019 501 T CA 0.077 62.172 62.100 -0.007 0.000 1.152 501 T CB 0.064 68.907 68.868 -0.042 0.000 0.966 501 T HN 0.356 nan 8.240 nan 0.000 0.540 502 R N 2.634 123.129 120.500 -0.007 0.000 4.164 502 R HA 0.316 4.658 4.340 0.002 0.000 0.195 502 R C 0.890 177.153 176.300 -0.061 0.000 1.712 502 R CA -0.227 55.877 56.100 0.006 0.000 1.457 502 R CB -0.633 29.671 30.300 0.007 0.000 1.387 502 R HN 0.784 nan 8.270 nan 0.000 0.785 503 G N 0.815 109.506 108.800 -0.183 0.000 2.528 503 G HA2 0.139 4.101 3.960 0.002 0.000 0.289 503 G HA3 0.139 4.101 3.960 0.002 0.000 0.289 503 G C -0.374 174.297 174.900 -0.381 0.000 1.192 503 G CA -0.756 44.122 45.100 -0.369 0.000 0.921 503 G HN 0.392 nan 8.290 nan 0.000 0.512 504 R N 1.100 121.422 120.500 -0.296 0.000 3.266 504 R HA 0.106 4.447 4.340 0.002 0.000 0.224 504 R C 0.167 176.359 176.300 -0.180 0.000 1.525 504 R CA -0.304 55.694 56.100 -0.171 0.000 1.364 504 R CB -0.418 29.816 30.300 -0.110 0.000 1.276 504 R HN 0.626 nan 8.270 nan 0.000 0.660 505 Y N 1.058 121.329 120.300 -0.048 0.000 2.333 505 Y HA -0.251 4.300 4.550 0.002 0.000 0.290 505 Y C 2.142 178.016 175.900 -0.044 0.000 1.144 505 Y CA 1.605 59.666 58.100 -0.065 0.000 1.228 505 Y CB -0.014 38.323 38.460 -0.205 0.000 0.985 505 Y HN 0.472 nan 8.280 nan 0.000 0.542 506 D N -0.240 120.212 120.400 0.087 0.000 2.149 506 D HA -0.251 4.390 4.640 0.002 0.000 0.198 506 D C 1.954 178.256 176.300 0.004 0.000 0.990 506 D CA 1.481 55.506 54.000 0.041 0.000 0.839 506 D CB -0.620 40.191 40.800 0.020 0.000 0.948 506 D HN 0.359 nan 8.370 nan 0.000 0.460 507 M N -0.253 119.333 119.600 -0.024 0.000 2.132 507 M HA -0.067 4.414 4.480 0.002 0.000 0.263 507 M C 2.561 178.823 176.300 -0.064 0.000 1.065 507 M CA 1.017 56.283 55.300 -0.057 0.000 1.122 507 M CB -0.166 32.390 32.600 -0.074 0.000 1.365 507 M HN 0.034 nan 8.290 nan 0.000 0.411 508 M N -0.236 119.357 119.600 -0.010 0.000 2.080 508 M HA -0.276 4.205 4.480 0.002 0.000 0.260 508 M C 2.223 178.577 176.300 0.089 0.000 1.068 508 M CA 1.770 57.094 55.300 0.041 0.000 1.109 508 M CB -0.148 32.574 32.600 0.204 0.000 1.342 508 M HN 0.253 nan 8.290 nan 0.000 0.405 509 M N 0.963 120.655 119.600 0.154 0.000 2.108 509 M HA -0.210 4.271 4.480 0.002 0.000 0.261 509 M C 1.598 177.955 176.300 0.096 0.000 1.066 509 M CA 2.022 57.438 55.300 0.193 0.000 1.107 509 M CB -0.525 32.158 32.600 0.139 0.000 1.356 509 M HN 0.343 nan 8.290 nan 0.000 0.406 510 E N -0.648 119.547 120.200 -0.008 0.000 2.274 510 E HA -0.041 4.310 4.350 0.002 0.000 0.194 510 E C 1.898 178.418 176.600 -0.134 0.000 0.996 510 E CA 0.717 57.084 56.400 -0.055 0.000 0.840 510 E CB -0.276 29.380 29.700 -0.073 0.000 0.772 510 E HN 0.648 nan 8.360 nan 0.000 0.491 511 A N 0.682 123.334 122.820 -0.279 0.000 2.024 511 A HA -0.155 4.166 4.320 0.002 0.000 0.220 511 A C 1.347 178.571 177.584 -0.600 0.000 1.164 511 A CA 1.177 52.900 52.037 -0.522 0.000 0.643 511 A CB -0.380 18.134 19.000 -0.811 0.000 0.806 511 A HN 0.197 nan 8.150 nan 0.000 0.451 512 F N -1.685 118.275 119.950 0.018 0.000 2.653 512 F HA 0.442 4.970 4.527 0.002 0.000 0.304 512 F C 1.653 177.457 175.800 0.007 0.000 1.092 512 F CA 0.120 58.129 58.000 0.014 0.000 1.279 512 F CB 0.221 39.236 39.000 0.025 0.000 1.044 512 F HN 0.306 nan 8.300 nan 0.000 0.564 513 G N -0.039 108.815 108.800 0.091 0.000 2.179 513 G HA2 -0.135 3.826 3.960 0.002 0.000 0.220 513 G HA3 -0.135 3.826 3.960 0.002 0.000 0.220 513 G C 0.668 175.603 174.900 0.060 0.000 0.990 513 G CA -0.346 44.789 45.100 0.059 0.000 0.646 513 G HN 0.734 nan 8.290 nan 0.000 0.517 514 G N -0.570 108.281 108.800 0.084 0.000 2.547 514 G HA2 0.532 4.493 3.960 0.002 0.000 0.291 514 G HA3 0.532 4.493 3.960 0.002 0.000 0.291 514 G C -0.282 174.634 174.900 0.027 0.000 1.211 514 G CA -0.392 44.753 45.100 0.075 0.000 0.950 514 G HN 0.213 nan 8.290 nan 0.000 0.504 515 K N -0.132 120.282 120.400 0.024 0.000 2.183 515 K HA 0.496 4.817 4.320 0.002 0.000 0.274 515 K C 0.142 176.691 176.600 -0.084 0.000 1.009 515 K CA -0.353 55.893 56.287 -0.068 0.000 0.888 515 K CB 1.144 33.614 32.500 -0.049 0.000 1.078 515 K HN 0.552 nan 8.250 nan 0.000 0.459 516 G N 2.760 111.432 108.800 -0.213 0.000 2.420 516 G HA2 0.596 4.557 3.960 0.002 0.000 0.331 516 G HA3 0.596 4.557 3.960 0.002 0.000 0.331 516 G C -1.517 173.185 174.900 -0.329 0.000 1.168 516 G CA -0.328 44.692 45.100 -0.134 0.000 0.936 516 G HN 0.445 nan 8.290 nan 0.000 0.479 517 Y N -0.150 120.141 120.300 -0.014 0.000 2.524 517 Y HA 0.504 5.055 4.550 0.002 0.000 0.347 517 Y C -0.167 175.719 175.900 -0.022 0.000 1.005 517 Y CA -0.943 57.145 58.100 -0.021 0.000 1.025 517 Y CB 2.715 41.158 38.460 -0.029 0.000 1.275 517 Y HN 0.380 nan 8.280 nan 0.000 0.460 518 V N 2.383 122.374 119.914 0.128 0.000 2.417 518 V HA 0.785 4.906 4.120 0.002 0.000 0.291 518 V C -0.384 175.746 176.094 0.059 0.000 1.024 518 V CA -0.812 61.529 62.300 0.068 0.000 0.861 518 V CB 1.256 33.098 31.823 0.031 0.000 0.985 518 V HN 0.852 nan 8.190 nan 0.000 0.436 519 A N 3.392 126.228 122.820 0.027 0.000 2.293 519 A HA 0.534 4.855 4.320 0.002 0.000 0.312 519 A C 0.338 177.914 177.584 -0.013 0.000 1.309 519 A CA -0.564 51.473 52.037 -0.000 0.000 0.839 519 A CB 0.117 19.099 19.000 -0.030 0.000 1.155 519 A HN 0.898 nan 8.150 nan 0.000 0.501 520 N N 0.469 119.163 118.700 -0.010 0.000 2.392 520 N HA 0.061 4.802 4.740 0.002 0.000 0.177 520 N C 0.372 175.869 175.510 -0.022 0.000 1.066 520 N CA 1.017 54.057 53.050 -0.016 0.000 0.895 520 N CB 0.619 39.100 38.487 -0.009 0.000 0.988 520 N HN 0.756 nan 8.380 nan 0.000 0.457 521 T N -3.874 110.668 114.554 -0.021 0.000 2.864 521 T HA 0.328 4.679 4.350 0.002 0.000 0.299 521 T C -2.449 172.235 174.700 -0.027 0.000 1.166 521 T CA -1.901 60.186 62.100 -0.022 0.000 1.007 521 T CB 2.089 70.949 68.868 -0.014 0.000 1.219 521 T HN -0.357 nan 8.240 nan 0.000 0.506 522 P HA -0.049 nan 4.420 nan 0.000 0.216 522 P C 1.675 178.962 177.300 -0.022 0.000 1.150 522 P CA 1.769 64.854 63.100 -0.024 0.000 0.843 522 P CB -0.266 31.425 31.700 -0.015 0.000 0.787 523 A N -0.118 122.693 122.820 -0.015 0.000 1.902 523 A HA -0.240 4.081 4.320 0.002 0.000 0.217 523 A C 2.157 179.729 177.584 -0.020 0.000 1.181 523 A CA 1.705 53.735 52.037 -0.012 0.000 0.623 523 A CB -1.165 17.831 19.000 -0.005 0.000 0.818 523 A HN 0.190 nan 8.150 nan 0.000 0.443 524 E N -0.861 119.327 120.200 -0.020 0.000 2.072 524 E HA -0.150 4.201 4.350 0.002 0.000 0.191 524 E C 1.947 178.515 176.600 -0.053 0.000 0.985 524 E CA 1.054 57.441 56.400 -0.021 0.000 0.801 524 E CB -0.231 29.465 29.700 -0.007 0.000 0.750 524 E HN 0.490 nan 8.360 nan 0.000 0.452 525 L N 1.922 123.108 121.223 -0.062 0.000 2.046 525 L HA -0.204 4.137 4.340 0.002 0.000 0.208 525 L C 2.229 179.020 176.870 -0.132 0.000 1.077 525 L CA 1.907 56.688 54.840 -0.099 0.000 0.747 525 L CB -0.334 41.677 42.059 -0.080 0.000 0.896 525 L HN -0.086 nan 8.230 nan 0.000 0.432 526 K N -0.755 119.593 120.400 -0.086 0.000 2.026 526 K HA -0.145 4.176 4.320 0.002 0.000 0.208 526 K C 1.971 178.515 176.600 -0.094 0.000 1.048 526 K CA 1.384 57.627 56.287 -0.074 0.000 0.929 526 K CB -0.265 32.225 32.500 -0.017 0.000 0.713 526 K HN 0.419 nan 8.250 nan 0.000 0.439 527 A N 0.912 123.686 122.820 -0.076 0.000 1.930 527 A HA -0.036 4.286 4.320 0.002 0.000 0.217 527 A C 2.293 179.785 177.584 -0.152 0.000 1.175 527 A CA 1.668 53.665 52.037 -0.067 0.000 0.627 527 A CB -0.685 18.300 19.000 -0.025 0.000 0.815 527 A HN 0.495 nan 8.150 nan 0.000 0.443 528 A N -0.488 122.178 122.820 -0.256 0.000 1.898 528 A HA 0.004 4.325 4.320 0.002 0.000 0.216 528 A C 2.112 179.310 177.584 -0.642 0.000 1.181 528 A CA 1.681 53.351 52.037 -0.613 0.000 0.620 528 A CB -0.584 18.024 19.000 -0.653 0.000 0.819 528 A HN 0.620 nan 8.150 nan 0.000 0.442 529 L N 0.171 121.121 121.223 -0.456 0.000 2.056 529 L HA -0.118 4.224 4.340 0.002 0.000 0.207 529 L C 2.163 178.727 176.870 -0.510 0.000 1.078 529 L CA 2.335 56.870 54.840 -0.509 0.000 0.749 529 L CB -0.750 40.979 42.059 -0.550 0.000 0.901 529 L HN 0.522 nan 8.230 nan 0.000 0.433 530 E N -0.668 119.344 120.200 -0.314 0.000 2.077 530 E HA -0.284 4.067 4.350 0.002 0.000 0.193 530 E C 2.059 178.648 176.600 -0.018 0.000 0.989 530 E CA 1.440 57.817 56.400 -0.038 0.000 0.800 530 E CB -0.107 29.646 29.700 0.089 0.000 0.746 530 E HN 0.626 nan 8.360 nan 0.000 0.452 531 E N 0.439 120.592 120.200 -0.078 0.000 2.072 531 E HA -0.167 4.184 4.350 0.002 0.000 0.191 531 E C 2.022 178.620 176.600 -0.002 0.000 0.985 531 E CA 0.859 57.252 56.400 -0.012 0.000 0.801 531 E CB -0.015 29.701 29.700 0.025 0.000 0.750 531 E HN 0.211 nan 8.360 nan 0.000 0.452 532 A N 0.444 123.191 122.820 -0.121 0.000 1.873 532 A HA -0.125 4.196 4.320 0.002 0.000 0.215 532 A C 2.383 179.964 177.584 -0.005 0.000 1.186 532 A CA 1.411 53.422 52.037 -0.044 0.000 0.616 532 A CB -0.645 18.258 19.000 -0.162 0.000 0.823 532 A HN 0.220 nan 8.150 nan 0.000 0.442 533 V N -0.149 119.739 119.914 -0.043 0.000 2.358 533 V HA -0.202 3.919 4.120 0.002 0.000 0.246 533 V C 3.036 179.193 176.094 0.104 0.000 1.047 533 V CA 1.799 64.130 62.300 0.053 0.000 1.035 533 V CB -1.165 30.741 31.823 0.139 0.000 0.658 533 V HN 0.603 nan 8.190 nan 0.000 0.452 534 A N 0.692 123.576 122.820 0.106 0.000 1.972 534 A HA -0.211 4.110 4.320 0.002 0.000 0.219 534 A C 2.529 180.159 177.584 0.077 0.000 1.169 534 A CA 2.185 54.279 52.037 0.096 0.000 0.635 534 A CB -0.656 18.398 19.000 0.089 0.000 0.810 534 A HN 0.693 nan 8.150 nan 0.000 0.446 535 S N -1.362 114.384 115.700 0.075 0.000 2.428 535 S HA 0.258 4.729 4.470 0.002 0.000 0.230 535 S C 1.624 176.266 174.600 0.071 0.000 1.014 535 S CA 1.297 59.542 58.200 0.075 0.000 0.957 535 S CB -0.800 62.454 63.200 0.090 0.000 0.784 535 S HN 1.989 nan 8.310 nan 0.000 0.499 536 G N 0.498 109.342 108.800 0.074 0.000 2.179 536 G HA2 -0.237 3.724 3.960 0.002 0.000 0.257 536 G HA3 -0.237 3.724 3.960 0.002 0.000 0.257 536 G C -0.066 174.879 174.900 0.075 0.000 1.010 536 G CA 0.619 45.762 45.100 0.073 0.000 0.736 536 G HN 0.628 nan 8.290 nan 0.000 0.513 537 K N 0.134 120.581 120.400 0.079 0.000 2.238 537 K HA 0.677 4.998 4.320 0.002 0.000 0.239 537 K C -2.386 174.267 176.600 0.089 0.000 0.987 537 K CA -2.375 53.961 56.287 0.082 0.000 0.857 537 K CB 1.693 34.240 32.500 0.078 0.000 1.154 537 K HN -0.028 nan 8.250 nan 0.000 0.439 538 P HA 0.185 nan 4.420 nan 0.000 0.276 538 P C -0.723 176.642 177.300 0.108 0.000 1.253 538 P CA -0.283 62.875 63.100 0.098 0.000 0.766 538 P CB 0.380 32.139 31.700 0.099 0.000 0.845 539 C N 3.833 123.203 119.300 0.117 0.000 2.889 539 C HA 0.701 5.162 4.460 0.002 0.000 0.307 539 C C -0.134 174.936 174.990 0.133 0.000 1.251 539 C CA -0.611 58.501 59.018 0.158 0.000 1.593 539 C CB 1.746 29.617 27.740 0.217 0.000 2.104 539 C HN 0.563 nan 8.230 nan 0.000 0.476 540 L N 2.211 123.530 121.223 0.160 0.000 2.438 540 L HA 0.692 5.033 4.340 0.002 0.000 0.270 540 L C -1.367 175.593 176.870 0.149 0.000 0.972 540 L CA -0.363 54.536 54.840 0.098 0.000 0.831 540 L CB 0.958 43.054 42.059 0.061 0.000 1.273 540 L HN 0.674 nan 8.230 nan 0.000 0.405 541 I N 4.167 124.770 120.570 0.055 0.000 2.328 541 I HA 0.255 4.426 4.170 0.002 0.000 0.287 541 I C -0.237 175.876 176.117 -0.006 0.000 1.012 541 I CA -0.471 60.853 61.300 0.041 0.000 1.195 541 I CB 1.341 39.292 38.000 -0.083 0.000 1.350 541 I HN 0.548 nan 8.210 nan 0.000 0.464 542 N N 6.096 124.815 118.700 0.032 0.000 2.555 542 N HA 0.279 5.020 4.740 0.002 0.000 0.244 542 N C -0.342 175.168 175.510 -0.000 0.000 1.114 542 N CA -0.179 52.883 53.050 0.020 0.000 0.963 542 N CB 0.745 39.273 38.487 0.069 0.000 1.276 542 N HN 0.671 nan 8.380 nan 0.000 0.510 543 A N 4.260 127.058 122.820 -0.037 0.000 2.347 543 A HA 0.335 4.656 4.320 0.002 0.000 0.287 543 A C 0.220 177.773 177.584 -0.051 0.000 1.199 543 A CA -0.475 51.532 52.037 -0.050 0.000 0.851 543 A CB -0.040 18.916 19.000 -0.074 0.000 1.118 543 A HN 0.543 nan 8.150 nan 0.000 0.525 544 M N 4.377 123.952 119.600 -0.042 0.000 2.193 544 M HA 0.276 4.757 4.480 0.002 0.000 0.342 544 M C -0.439 175.817 176.300 -0.073 0.000 1.413 544 M CA -0.203 55.073 55.300 -0.040 0.000 1.191 544 M CB -0.460 32.126 32.600 -0.023 0.000 1.633 544 M HN 0.362 nan 8.290 nan 0.000 0.458 545 I N 1.966 122.477 120.570 -0.098 0.000 2.437 545 I HA 0.214 4.385 4.170 0.002 0.000 0.298 545 I C 0.525 176.578 176.117 -0.106 0.000 0.984 545 I CA -0.801 60.399 61.300 -0.166 0.000 1.214 545 I CB 1.253 39.069 38.000 -0.307 0.000 1.365 545 I HN 0.501 nan 8.210 nan 0.000 0.469 546 D N 7.739 128.079 120.400 -0.099 0.000 2.472 546 D HA 0.009 4.650 4.640 0.002 0.000 0.248 546 D C -1.642 174.652 176.300 -0.009 0.000 1.174 546 D CA -1.206 52.770 54.000 -0.040 0.000 0.883 546 D CB 1.369 42.154 40.800 -0.025 0.000 1.149 546 D HN 0.205 nan 8.370 nan 0.000 0.488 547 P HA -0.132 nan 4.420 nan 0.000 0.217 547 P C 0.479 177.819 177.300 0.068 0.000 1.148 547 P CA 1.057 64.181 63.100 0.041 0.000 0.828 547 P CB 0.289 32.008 31.700 0.032 0.000 0.783 548 D N -2.033 118.402 120.400 0.059 0.000 2.368 548 D HA 0.183 4.825 4.640 0.002 0.000 0.218 548 D C 1.527 177.883 176.300 0.093 0.000 1.112 548 D CA -0.065 53.978 54.000 0.071 0.000 0.834 548 D CB -0.387 40.442 40.800 0.048 0.000 0.953 548 D HN -0.070 nan 8.370 nan 0.000 0.505 549 A N -0.427 122.465 122.820 0.120 0.000 2.119 549 A HA 0.372 4.694 4.320 0.002 0.000 0.216 549 A C 1.440 179.207 177.584 0.304 0.000 1.152 549 A CA 0.574 52.719 52.037 0.181 0.000 0.708 549 A CB -0.175 18.895 19.000 0.117 0.000 0.805 549 A HN 0.267 nan 8.150 nan 0.000 0.460 550 G N -0.775 108.199 108.800 0.288 0.000 2.502 550 G HA2 0.505 4.466 3.960 0.002 0.000 0.305 550 G HA3 0.505 4.466 3.960 0.002 0.000 0.305 550 G C -0.108 174.842 174.900 0.083 0.000 1.190 550 G CA 0.267 45.481 45.100 0.190 0.000 0.933 550 G HN 0.875 nan 8.290 nan 0.000 0.503 551 V N -1.760 118.157 119.914 0.004 0.000 3.019 551 V HA 0.711 4.832 4.120 0.002 0.000 0.317 551 V C -0.033 175.989 176.094 -0.119 0.000 1.094 551 V CA -1.316 60.962 62.300 -0.037 0.000 1.000 551 V CB 1.791 33.577 31.823 -0.062 0.000 1.060 551 V HN 0.683 nan 8.190 nan 0.000 0.443 552 E N 1.639 121.729 120.200 -0.185 0.000 2.383 552 E HA 0.265 4.616 4.350 0.002 0.000 0.257 552 E C 0.712 176.922 176.600 -0.651 0.000 1.079 552 E CA 1.377 57.507 56.400 -0.449 0.000 0.934 552 E CB -0.191 29.357 29.700 -0.253 0.000 0.978 552 E HN 1.072 nan 8.360 nan 0.000 0.462 553 S N 2.386 117.286 115.700 -1.333 0.000 3.127 553 S HA -0.247 4.224 4.470 0.002 0.000 0.281 553 S C 0.912 175.355 174.600 -0.262 0.000 1.293 553 S CA 0.898 58.635 58.200 -0.773 0.000 1.156 553 S CB -2.054 60.876 63.200 -0.449 0.000 1.389 553 S HN 1.377 nan 8.310 nan 0.000 0.672 554 G N 1.567 110.234 108.800 -0.221 0.000 2.514 554 G HA2 -0.386 3.575 3.960 0.002 0.000 0.265 554 G HA3 -0.386 3.575 3.960 0.002 0.000 0.265 554 G C 0.423 175.265 174.900 -0.096 0.000 1.150 554 G CA 0.424 45.449 45.100 -0.125 0.000 0.959 554 G HN 0.377 nan 8.290 nan 0.000 0.556 555 R N 0.753 121.218 120.500 -0.058 0.000 2.092 555 R HA 0.000 4.342 4.340 0.002 0.000 0.231 555 R C 2.364 178.655 176.300 -0.014 0.000 1.119 555 R CA 1.695 57.774 56.100 -0.036 0.000 0.970 555 R CB -0.744 29.542 30.300 -0.024 0.000 0.864 555 R HN 0.929 nan 8.270 nan 0.000 0.440 556 I N -0.569 120.005 120.570 0.006 0.000 3.771 556 I HA 0.171 4.342 4.170 0.002 0.000 0.327 556 I C 1.453 177.556 176.117 -0.024 0.000 1.435 556 I CA 0.016 61.339 61.300 0.039 0.000 1.259 556 I CB 0.068 38.151 38.000 0.138 0.000 1.292 556 I HN -0.100 nan 8.210 nan 0.000 0.429 557 K N 1.931 122.295 120.400 -0.061 0.000 2.097 557 K HA -0.163 4.158 4.320 0.002 0.000 0.206 557 K C 2.149 178.716 176.600 -0.055 0.000 1.049 557 K CA 1.863 58.092 56.287 -0.096 0.000 0.933 557 K CB 0.072 32.514 32.500 -0.095 0.000 0.717 557 K HN 0.673 nan 8.250 nan 0.000 0.442 558 S N 0.566 116.254 115.700 -0.021 0.000 2.474 558 S HA -0.055 4.417 4.470 0.002 0.000 0.235 558 S C 1.793 176.397 174.600 0.007 0.000 0.997 558 S CA 0.580 58.779 58.200 -0.002 0.000 0.949 558 S CB -0.349 62.860 63.200 0.015 0.000 0.766 558 S HN 0.318 nan 8.310 nan 0.000 0.517 559 L N 0.933 122.161 121.223 0.007 0.000 2.478 559 L HA 0.135 4.476 4.340 0.002 0.000 0.223 559 L C 0.840 177.701 176.870 -0.016 0.000 1.140 559 L CA 0.011 54.855 54.840 0.007 0.000 0.842 559 L CB -0.758 41.308 42.059 0.011 0.000 0.953 559 L HN 0.283 nan 8.230 nan 0.000 0.452 560 N N 0.592 119.276 118.700 -0.026 0.000 2.453 560 N HA 0.116 4.857 4.740 0.002 0.000 0.253 560 N C -0.474 175.028 175.510 -0.014 0.000 1.252 560 N CA 0.118 53.154 53.050 -0.025 0.000 0.917 560 N CB 2.008 40.472 38.487 -0.038 0.000 1.117 560 N HN -0.203 nan 8.380 nan 0.000 0.442 561 V N 2.464 122.373 119.914 -0.009 0.000 2.370 561 V HA 0.334 4.456 4.120 0.002 0.000 0.283 561 V C 0.584 176.678 176.094 -0.001 0.000 1.023 561 V CA -0.665 61.632 62.300 -0.005 0.000 0.857 561 V CB 1.508 33.327 31.823 -0.007 0.000 0.985 561 V HN 0.298 nan 8.190 nan 0.000 0.443 562 V N 0.000 119.914 119.914 -0.000 0.000 2.409 562 V HA 0.000 4.121 4.120 0.002 0.000 0.244 562 V CA 0.000 62.302 62.300 0.003 0.000 1.235 562 V CB 0.000 31.824 31.823 0.001 0.000 1.184 562 V HN 0.000 nan 8.190 nan 0.000 0.556