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 3mgu_1_A DATA FIRST_RESID 26 DATA SEQUENCE IKGMFNPKIW DKTFQDGLKK EIEDSQPYNW GTIHELVNDD LLRAVRKEIE DATA SEQUENCE TEIHFTKKET DIYRVNQSXX XXXXXXXXXX XXXXXPNLFK LRQILYSKQY DATA SEQUENCE RDFFGYVTKA GKLSGSKTDM SINTYTKGCH LLTHDDVIGS RRISFILYLP DATA SEQUENCE DPDRKWKSHY GGGLRLFPSI LPNVPHSDPS AKLVPQFNQI AFFKVLPGFS DATA SEQUENCE FHDVEEVKVD KHRLSIQGWY HIPQVGEEGY IPGEEEAWVR NNTXXXXXXX DATA SEQUENCE SNVLEDFEFP KDERNILSFH EVKHFEKMLK XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXSEAEF TYLSQYISPE HLSSKGIEKL QKQFVENSSL QIESFLNDDK DATA SEQUENCE SELLKKVIKQ KELEQECPYH SKDVKAPWKT AIPPHKARYL YIDGKEYRNF DATA SEQUENCE QTEADILEAL NNNDLPNFQF TKDAIKIISX XXXXSRENNF DAELALIDLA DATA SEQUENCE VFHKSTIFKK YLALLTSLcP VSEQILIRRF RPGMDFTLAT KCRFNELLKS DATA SEQUENCE NPDIIDAVLE GTLCLTPSAG WESGELGGYE LYMMDDXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXG DSVLINDPPA WNTFNLVLRD ESVLEFVKYV SWSAKSSRWD DATA SEQUENCE VKMKWDVKSc 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 26 I HA 0.000 nan 4.170 nan 0.000 0.288 26 I C 0.000 176.090 176.117 -0.045 0.000 1.063 26 I CA 0.000 61.256 61.300 -0.074 0.000 1.566 26 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 27 K N 2.241 122.616 120.400 -0.041 0.000 2.440 27 K HA 0.436 4.752 4.320 -0.007 0.000 0.206 27 K C 1.317 178.000 176.600 0.137 0.000 1.025 27 K CA 0.533 56.848 56.287 0.047 0.000 1.135 27 K CB 0.777 33.350 32.500 0.123 0.000 0.856 27 K HN 0.398 nan 8.250 nan 0.000 0.502 28 G N 1.879 110.681 108.800 0.002 0.000 3.352 28 G HA2 -0.046 3.910 3.960 -0.007 0.000 0.236 28 G HA3 -0.046 3.910 3.960 -0.007 0.000 0.236 28 G C 0.589 175.639 174.900 0.250 0.000 1.324 28 G CA -0.217 44.931 45.100 0.079 0.000 1.404 28 G HN 0.402 nan 8.290 nan 0.000 0.542 29 M N -1.779 117.938 119.600 0.195 0.000 2.853 29 M HA 0.542 5.018 4.480 -0.007 0.000 0.274 29 M C -0.562 175.695 176.300 -0.071 0.000 1.289 29 M CA -0.383 54.939 55.300 0.036 0.000 1.031 29 M CB -0.191 32.364 32.600 -0.075 0.000 1.352 29 M HN -0.051 nan 8.290 nan 0.000 0.485 30 F N 0.302 120.321 119.950 0.115 0.000 2.484 30 F HA 0.397 4.920 4.527 -0.006 0.000 0.260 30 F C 1.051 176.821 175.800 -0.051 0.000 0.995 30 F CA -0.693 57.297 58.000 -0.017 0.000 1.075 30 F CB -0.035 38.895 39.000 -0.118 0.000 2.044 30 F HN 0.167 nan 8.300 nan 0.000 0.607 31 N N 2.475 121.238 118.700 0.106 0.000 2.430 31 N HA 0.134 4.870 4.740 -0.007 0.000 0.265 31 N C -1.819 173.646 175.510 -0.074 0.000 1.100 31 N CA -1.784 51.245 53.050 -0.035 0.000 0.961 31 N CB 1.061 39.472 38.487 -0.127 0.000 1.075 31 N HN 0.063 nan 8.380 nan 0.000 0.478 32 P HA -0.256 nan 4.420 nan 0.000 0.217 32 P C 0.974 178.263 177.300 -0.019 0.000 1.151 32 P CA 1.731 64.889 63.100 0.096 0.000 0.849 32 P CB 0.236 31.967 31.700 0.052 0.000 0.787 33 K N 1.092 121.368 120.400 -0.207 0.000 2.148 33 K HA -0.117 4.198 4.320 -0.007 0.000 0.204 33 K C 2.327 178.581 176.600 -0.577 0.000 1.050 33 K CA 1.499 57.572 56.287 -0.356 0.000 0.942 33 K CB -1.231 30.967 32.500 -0.503 0.000 0.724 33 K HN 0.242 nan 8.250 nan 0.000 0.446 34 I N -1.972 118.129 120.570 -0.782 0.000 2.800 34 I HA -0.112 4.054 4.170 -0.007 0.000 0.266 34 I C 0.998 176.590 176.117 -0.873 0.000 1.249 34 I CA 0.965 61.712 61.300 -0.921 0.000 1.458 34 I CB -0.281 37.003 38.000 -1.193 0.000 1.093 34 I HN 0.202 nan 8.210 nan 0.000 0.466 35 W N 0.916 122.054 121.300 -0.271 0.000 2.996 35 W HA 0.175 4.830 4.660 -0.007 0.000 0.270 35 W C 0.882 177.363 176.519 -0.065 0.000 1.280 35 W CA -0.605 56.629 57.345 -0.186 0.000 1.549 35 W CB 0.031 29.395 29.460 -0.161 0.000 1.079 35 W HN 0.064 nan 8.180 nan 0.000 0.629 36 D N 2.125 122.613 120.400 0.146 0.000 2.401 36 D HA -0.063 4.572 4.640 -0.007 0.000 0.254 36 D C 1.159 177.571 176.300 0.186 0.000 1.192 36 D CA 0.704 54.786 54.000 0.137 0.000 0.885 36 D CB 1.238 42.094 40.800 0.094 0.000 1.147 36 D HN 0.027 nan 8.370 nan 0.000 0.478 37 K N 2.180 122.662 120.400 0.136 0.000 2.211 37 K HA -0.136 4.180 4.320 -0.007 0.000 0.203 37 K C 1.705 178.381 176.600 0.128 0.000 1.050 37 K CA 1.151 57.509 56.287 0.117 0.000 0.945 37 K CB 0.057 32.588 32.500 0.052 0.000 0.732 37 K HN 0.525 nan 8.250 nan 0.000 0.451 38 T N -0.681 113.948 114.554 0.124 0.000 2.995 38 T HA -0.121 4.224 4.350 -0.007 0.000 0.269 38 T C 1.437 176.221 174.700 0.140 0.000 1.091 38 T CA 0.699 62.864 62.100 0.107 0.000 1.128 38 T CB -0.235 68.683 68.868 0.082 0.000 0.891 38 T HN 0.322 nan 8.240 nan 0.000 0.492 39 F N 1.240 121.221 119.950 0.052 0.000 2.179 39 F HA 0.154 4.678 4.527 -0.005 0.000 0.292 39 F C 2.482 178.342 175.800 0.099 0.000 1.089 39 F CA 1.006 59.041 58.000 0.059 0.000 1.295 39 F CB -0.308 38.717 39.000 0.042 0.000 1.041 39 F HN 0.141 nan 8.300 nan 0.000 0.487 40 Q N 0.291 120.243 119.800 0.254 0.000 2.077 40 Q HA -0.247 4.089 4.340 -0.007 0.000 0.206 40 Q C 1.693 177.750 176.000 0.095 0.000 0.989 40 Q CA 2.045 57.987 55.803 0.232 0.000 0.853 40 Q CB -0.410 28.532 28.738 0.340 0.000 0.907 40 Q HN 0.435 nan 8.270 nan 0.000 0.418 41 D N -0.323 120.135 120.400 0.097 0.000 2.149 41 D HA -0.073 4.562 4.640 -0.007 0.000 0.201 41 D C 1.895 178.155 176.300 -0.066 0.000 0.972 41 D CA 1.299 55.335 54.000 0.061 0.000 0.835 41 D CB -0.562 40.283 40.800 0.075 0.000 0.966 41 D HN 0.380 nan 8.370 nan 0.000 0.476 42 G N 0.717 109.450 108.800 -0.111 0.000 2.470 42 G HA2 -0.179 3.777 3.960 -0.007 0.000 0.220 42 G HA3 -0.179 3.777 3.960 -0.007 0.000 0.220 42 G C 1.461 176.210 174.900 -0.252 0.000 1.121 42 G CA 0.097 45.098 45.100 -0.164 0.000 0.766 42 G HN 0.215 nan 8.290 nan 0.000 0.553 43 L N -0.067 120.956 121.223 -0.334 0.000 2.127 43 L HA 0.197 4.533 4.340 -0.007 0.000 0.203 43 L C 2.595 179.302 176.870 -0.272 0.000 1.080 43 L CA 1.322 55.948 54.840 -0.356 0.000 0.768 43 L CB -0.442 41.345 42.059 -0.454 0.000 0.924 43 L HN 0.237 nan 8.230 nan 0.000 0.444 44 K N 0.045 120.285 120.400 -0.266 0.000 2.283 44 K HA -0.229 4.087 4.320 -0.007 0.000 0.202 44 K C 1.797 178.241 176.600 -0.261 0.000 1.048 44 K CA 1.105 57.198 56.287 -0.323 0.000 0.948 44 K CB 0.200 32.420 32.500 -0.467 0.000 0.742 44 K HN -0.061 nan 8.250 nan 0.000 0.458 45 K N 0.743 121.014 120.400 -0.215 0.000 2.393 45 K HA 0.040 4.356 4.320 -0.007 0.000 0.193 45 K C 1.211 177.694 176.600 -0.194 0.000 1.026 45 K CA 0.689 56.868 56.287 -0.181 0.000 1.064 45 K CB 0.352 32.769 32.500 -0.138 0.000 0.833 45 K HN 0.163 nan 8.250 nan 0.000 0.521 46 E N -0.163 119.898 120.200 -0.231 0.000 2.075 46 E HA 0.022 4.368 4.350 -0.007 0.000 0.190 46 E C 1.650 178.044 176.600 -0.344 0.000 0.969 46 E CA 0.748 56.986 56.400 -0.270 0.000 0.815 46 E CB 0.036 29.570 29.700 -0.277 0.000 0.776 46 E HN 0.223 nan 8.360 nan 0.000 0.457 47 I N 1.343 121.709 120.570 -0.341 0.000 2.248 47 I HA -0.276 3.889 4.170 -0.007 0.000 0.248 47 I C 2.474 178.418 176.117 -0.288 0.000 1.107 47 I CA 1.116 62.200 61.300 -0.359 0.000 1.373 47 I CB -0.216 37.620 38.000 -0.272 0.000 1.055 47 I HN 0.110 nan 8.210 nan 0.000 0.418 48 E N 1.520 121.578 120.200 -0.237 0.000 2.047 48 E HA -0.220 4.126 4.350 -0.007 0.000 0.191 48 E C 1.475 177.974 176.600 -0.168 0.000 0.987 48 E CA 1.582 57.872 56.400 -0.183 0.000 0.799 48 E CB -0.072 29.529 29.700 -0.165 0.000 0.752 48 E HN 0.378 nan 8.360 nan 0.000 0.449 49 D N 0.067 120.356 120.400 -0.185 0.000 2.363 49 D HA -0.018 4.618 4.640 -0.007 0.000 0.220 49 D C 0.176 176.365 176.300 -0.185 0.000 0.994 49 D CA 0.611 54.517 54.000 -0.158 0.000 0.890 49 D CB -0.324 40.389 40.800 -0.145 0.000 0.906 49 D HN 0.161 nan 8.370 nan 0.000 0.530 50 S N 0.633 116.161 115.700 -0.287 0.000 2.572 50 S HA 0.133 4.599 4.470 -0.007 0.000 0.279 50 S C 0.113 174.624 174.600 -0.149 0.000 1.341 50 S CA -0.619 57.345 58.200 -0.394 0.000 1.043 50 S CB 1.786 64.430 63.200 -0.926 0.000 0.887 50 S HN 0.112 nan 8.310 nan 0.000 0.516 51 Q N 2.113 121.927 119.800 0.023 0.000 2.413 51 Q HA 0.439 4.775 4.340 -0.007 0.000 0.276 51 Q C -2.727 173.405 176.000 0.220 0.000 1.099 51 Q CA -2.179 53.691 55.803 0.112 0.000 0.814 51 Q CB 2.046 30.822 28.738 0.063 0.000 1.379 51 Q HN 0.462 nan 8.270 nan 0.000 0.436 52 P HA 0.114 nan 4.420 nan 0.000 0.239 52 P C -0.657 176.777 177.300 0.223 0.000 1.188 52 P CA 0.850 64.027 63.100 0.129 0.000 0.794 52 P CB 0.013 31.819 31.700 0.178 0.000 0.937 53 Y N -2.254 118.154 120.300 0.180 0.000 2.693 53 Y HA 0.542 5.087 4.550 -0.008 0.000 0.331 53 Y C -0.433 175.592 175.900 0.209 0.000 1.092 53 Y CA -1.899 56.286 58.100 0.142 0.000 1.131 53 Y CB 0.011 38.543 38.460 0.121 0.000 1.318 53 Y HN -0.385 nan 8.280 nan 0.000 0.510 54 N N 2.516 121.370 118.700 0.258 0.000 2.405 54 N HA 0.202 4.937 4.740 -0.007 0.000 0.260 54 N C -1.345 174.277 175.510 0.187 0.000 1.152 54 N CA -0.268 52.834 53.050 0.087 0.000 0.948 54 N CB 0.376 38.882 38.487 0.032 0.000 1.111 54 N HN 0.656 nan 8.380 nan 0.000 0.485 55 W N 1.049 122.254 121.300 -0.158 0.000 3.137 55 W HA 0.737 5.394 4.660 -0.006 0.000 0.324 55 W C -1.002 175.316 176.519 -0.334 0.000 1.253 55 W CA -1.117 56.121 57.345 -0.178 0.000 1.183 55 W CB 0.724 30.025 29.460 -0.264 0.000 1.424 55 W HN 0.431 nan 8.180 nan 0.000 0.566 56 G N 0.080 108.537 108.800 -0.571 0.000 2.695 56 G HA2 0.575 4.530 3.960 -0.007 0.000 0.290 56 G HA3 0.575 4.530 3.960 -0.007 0.000 0.290 56 G C -1.924 172.355 174.900 -1.035 0.000 1.410 56 G CA -0.751 43.816 45.100 -0.890 0.000 0.844 56 G HN 0.581 nan 8.290 nan 0.000 0.478 57 T N -0.181 114.145 114.554 -0.381 0.000 2.952 57 T HA 0.592 4.938 4.350 -0.007 0.000 0.305 57 T C -1.006 173.877 174.700 0.304 0.000 1.064 57 T CA -0.433 61.686 62.100 0.032 0.000 1.008 57 T CB 0.880 69.795 68.868 0.079 0.000 1.078 57 T HN 0.434 nan 8.240 nan 0.000 0.459 58 I N 4.885 125.758 120.570 0.504 0.000 2.377 58 I HA 0.374 4.540 4.170 -0.007 0.000 0.293 58 I C 1.438 177.707 176.117 0.252 0.000 0.987 58 I CA -0.944 60.622 61.300 0.443 0.000 1.185 58 I CB 1.522 39.803 38.000 0.468 0.000 1.341 58 I HN 0.775 nan 8.210 nan 0.000 0.455 59 H N 4.140 123.339 119.070 0.214 0.000 2.436 59 H HA 0.072 4.624 4.556 -0.008 0.000 0.294 59 H C -0.130 175.258 175.328 0.100 0.000 1.048 59 H CA 1.060 57.194 56.048 0.143 0.000 1.353 59 H CB 0.637 30.472 29.762 0.121 0.000 1.414 59 H HN 0.590 nan 8.280 nan 0.000 0.536 60 E N 0.879 121.183 120.200 0.173 0.000 3.352 60 E HA 0.039 4.385 4.350 -0.007 0.000 0.254 60 E C 0.361 176.986 176.600 0.042 0.000 1.229 60 E CA -0.105 56.348 56.400 0.087 0.000 0.949 60 E CB 1.031 30.782 29.700 0.086 0.000 1.373 60 E HN 0.067 nan 8.360 nan 0.000 0.392 61 L N 1.441 122.691 121.223 0.046 0.000 1.997 61 L HA -0.179 4.157 4.340 -0.007 0.000 0.216 61 L C 0.792 177.709 176.870 0.078 0.000 1.074 61 L CA 1.883 56.759 54.840 0.060 0.000 0.763 61 L CB 0.084 42.175 42.059 0.054 0.000 0.890 61 L HN 0.261 nan 8.230 nan 0.000 0.434 62 V N -2.728 117.169 119.914 -0.028 0.000 2.975 62 V HA 0.387 4.503 4.120 -0.007 0.000 0.318 62 V C 0.217 176.253 176.094 -0.096 0.000 1.077 62 V CA -1.231 60.991 62.300 -0.129 0.000 1.000 62 V CB 0.897 32.554 31.823 -0.276 0.000 1.066 62 V HN 0.340 nan 8.190 nan 0.000 0.452 63 N N 2.434 121.057 118.700 -0.129 0.000 2.386 63 N HA -0.126 4.610 4.740 -0.007 0.000 0.273 63 N C 1.060 176.551 175.510 -0.031 0.000 1.331 63 N CA 0.954 53.966 53.050 -0.065 0.000 0.891 63 N CB 0.033 38.471 38.487 -0.081 0.000 1.139 63 N HN 0.988 nan 8.380 nan 0.000 0.487 64 D N 3.120 123.534 120.400 0.023 0.000 2.191 64 D HA -0.267 4.369 4.640 -0.007 0.000 0.195 64 D C 0.260 176.626 176.300 0.111 0.000 1.003 64 D CA 1.530 55.590 54.000 0.101 0.000 0.867 64 D CB 0.195 41.067 40.800 0.120 0.000 0.926 64 D HN 0.579 nan 8.370 nan 0.000 0.450 65 D N -0.087 120.345 120.400 0.054 0.000 2.144 65 D HA -0.121 4.515 4.640 -0.007 0.000 0.200 65 D C 2.080 178.400 176.300 0.033 0.000 0.978 65 D CA 0.286 54.312 54.000 0.044 0.000 0.833 65 D CB -0.395 40.416 40.800 0.018 0.000 0.961 65 D HN 0.274 nan 8.370 nan 0.000 0.470 66 L N 0.419 121.639 121.223 -0.005 0.000 2.141 66 L HA -0.046 4.290 4.340 -0.007 0.000 0.209 66 L C 2.054 178.916 176.870 -0.014 0.000 1.094 66 L CA 1.094 55.913 54.840 -0.034 0.000 0.763 66 L CB -0.246 41.750 42.059 -0.105 0.000 0.908 66 L HN 0.033 nan 8.230 nan 0.000 0.437 67 L N -0.941 120.286 121.223 0.007 0.000 2.023 67 L HA -0.158 4.178 4.340 -0.007 0.000 0.205 67 L C 2.739 179.729 176.870 0.200 0.000 1.073 67 L CA 1.243 56.098 54.840 0.025 0.000 0.745 67 L CB -0.398 41.568 42.059 -0.157 0.000 0.900 67 L HN 0.269 nan 8.230 nan 0.000 0.435 68 R N -0.167 120.513 120.500 0.299 0.000 2.117 68 R HA -0.208 4.127 4.340 -0.007 0.000 0.243 68 R C 2.226 178.599 176.300 0.122 0.000 1.143 68 R CA 1.456 57.694 56.100 0.230 0.000 0.968 68 R CB -0.500 29.877 30.300 0.127 0.000 0.863 68 R HN 0.386 nan 8.270 nan 0.000 0.444 69 A N 1.050 123.920 122.820 0.083 0.000 1.872 69 A HA -0.106 4.210 4.320 -0.007 0.000 0.214 69 A C 2.411 180.024 177.584 0.049 0.000 1.187 69 A CA 1.587 53.653 52.037 0.048 0.000 0.614 69 A CB -0.585 18.431 19.000 0.026 0.000 0.826 69 A HN 0.235 nan 8.150 nan 0.000 0.442 70 V N -1.182 118.760 119.914 0.047 0.000 2.667 70 V HA -0.132 3.983 4.120 -0.007 0.000 0.252 70 V C 2.316 178.449 176.094 0.065 0.000 1.065 70 V CA 1.984 64.308 62.300 0.039 0.000 1.083 70 V CB -1.046 30.783 31.823 0.011 0.000 0.692 70 V HN 0.628 nan 8.190 nan 0.000 0.468 71 R N 1.016 121.578 120.500 0.103 0.000 2.055 71 R HA -0.148 4.188 4.340 -0.007 0.000 0.228 71 R C 2.427 178.788 176.300 0.102 0.000 1.143 71 R CA 1.865 58.046 56.100 0.135 0.000 0.945 71 R CB -0.466 29.971 30.300 0.229 0.000 0.841 71 R HN 0.397 nan 8.270 nan 0.000 0.429 72 K N 0.891 121.340 120.400 0.083 0.000 2.089 72 K HA -0.243 4.073 4.320 -0.007 0.000 0.210 72 K C 2.005 178.626 176.600 0.034 0.000 1.048 72 K CA 2.233 58.551 56.287 0.050 0.000 0.926 72 K CB -0.198 32.324 32.500 0.037 0.000 0.714 72 K HN 0.399 nan 8.250 nan 0.000 0.448 73 E N 0.171 120.390 120.200 0.032 0.000 2.023 73 E HA -0.227 4.119 4.350 -0.007 0.000 0.196 73 E C 1.978 178.576 176.600 -0.003 0.000 1.003 73 E CA 1.788 58.195 56.400 0.011 0.000 0.809 73 E CB -0.175 29.533 29.700 0.013 0.000 0.755 73 E HN 0.308 nan 8.360 nan 0.000 0.449 74 I N 1.255 121.839 120.570 0.023 0.000 2.118 74 I HA -0.328 3.838 4.170 -0.007 0.000 0.241 74 I C 2.772 178.892 176.117 0.005 0.000 1.070 74 I CA 1.831 63.143 61.300 0.020 0.000 1.327 74 I CB -0.535 37.549 38.000 0.139 0.000 1.034 74 I HN 0.331 nan 8.210 nan 0.000 0.405 75 E N 0.461 120.700 120.200 0.065 0.000 2.187 75 E HA -0.308 4.038 4.350 -0.007 0.000 0.199 75 E C 1.797 178.397 176.600 -0.000 0.000 1.004 75 E CA 2.062 58.497 56.400 0.059 0.000 0.813 75 E CB -0.009 29.727 29.700 0.060 0.000 0.736 75 E HN 0.616 nan 8.360 nan 0.000 0.468 76 T N -3.618 110.921 114.554 -0.025 0.000 3.044 76 T HA 0.196 4.542 4.350 -0.007 0.000 0.260 76 T C 1.168 175.815 174.700 -0.088 0.000 1.019 76 T CA 0.118 62.194 62.100 -0.040 0.000 0.921 76 T CB 0.579 69.434 68.868 -0.021 0.000 1.053 76 T HN 0.013 nan 8.240 nan 0.000 0.533 77 E N -0.029 120.084 120.200 -0.145 0.000 2.535 77 E HA 0.463 4.809 4.350 -0.007 0.000 0.216 77 E C -0.152 176.207 176.600 -0.403 0.000 0.845 77 E CA -0.088 56.186 56.400 -0.211 0.000 1.306 77 E CB 0.697 30.315 29.700 -0.137 0.000 1.291 77 E HN 0.563 nan 8.360 nan 0.000 0.635 78 I N 1.463 121.774 120.570 -0.431 0.000 2.392 78 I HA 0.286 4.452 4.170 -0.007 0.000 0.295 78 I C -0.561 175.093 176.117 -0.771 0.000 0.985 78 I CA -0.671 60.253 61.300 -0.627 0.000 1.221 78 I CB 1.285 38.907 38.000 -0.629 0.000 1.366 78 I HN 0.085 nan 8.210 nan 0.000 0.467 79 H N 5.657 124.456 119.070 -0.451 0.000 2.517 79 H HA 0.383 4.934 4.556 -0.007 0.000 0.317 79 H C -1.204 173.894 175.328 -0.383 0.000 1.080 79 H CA -0.443 55.407 56.048 -0.331 0.000 1.301 79 H CB 0.863 30.541 29.762 -0.141 0.000 1.425 79 H HN 0.301 nan 8.280 nan 0.000 0.471 80 F N 1.889 121.926 119.950 0.145 0.000 2.375 80 F HA 0.226 4.749 4.527 -0.007 0.000 0.361 80 F C 0.593 176.444 175.800 0.084 0.000 1.117 80 F CA -0.952 57.105 58.000 0.095 0.000 1.037 80 F CB 1.538 40.590 39.000 0.086 0.000 1.192 80 F HN 0.404 nan 8.300 nan 0.000 0.452 81 T N 1.878 116.578 114.554 0.244 0.000 2.824 81 T HA 0.346 4.691 4.350 -0.007 0.000 0.280 81 T C -0.399 174.373 174.700 0.119 0.000 0.995 81 T CA -0.968 61.221 62.100 0.149 0.000 1.009 81 T CB 1.210 70.138 68.868 0.101 0.000 0.955 81 T HN 0.633 nan 8.240 nan 0.000 0.452 82 K N 2.758 123.213 120.400 0.091 0.000 2.401 82 K HA 0.245 4.561 4.320 -0.007 0.000 0.278 82 K C -0.406 176.235 176.600 0.069 0.000 1.018 82 K CA -0.351 55.973 56.287 0.061 0.000 0.981 82 K CB 0.436 32.968 32.500 0.053 0.000 0.933 82 K HN 0.735 nan 8.250 nan 0.000 0.477 83 K N 2.781 123.228 120.400 0.079 0.000 2.375 83 K HA 0.215 4.531 4.320 -0.007 0.000 0.249 83 K C -1.786 174.897 176.600 0.138 0.000 0.942 83 K CA -0.682 55.681 56.287 0.127 0.000 0.806 83 K CB 1.736 34.351 32.500 0.192 0.000 1.227 83 K HN 0.686 nan 8.250 nan 0.000 0.430 84 E N 1.954 122.191 120.200 0.063 0.000 2.278 84 E HA 0.356 4.702 4.350 -0.007 0.000 0.272 84 E C -1.397 175.114 176.600 -0.148 0.000 0.890 84 E CA -0.587 55.797 56.400 -0.026 0.000 0.770 84 E CB 1.562 31.305 29.700 0.071 0.000 1.212 84 E HN 0.763 nan 8.360 nan 0.000 0.415 85 T N 0.288 114.584 114.554 -0.430 0.000 2.645 85 T HA 0.267 4.613 4.350 -0.007 0.000 0.273 85 T C 0.703 175.194 174.700 -0.348 0.000 0.960 85 T CA -0.050 61.819 62.100 -0.385 0.000 1.051 85 T CB 0.556 69.057 68.868 -0.611 0.000 1.366 85 T HN 0.431 nan 8.240 nan 0.000 0.536 86 D N 0.837 120.915 120.400 -0.538 0.000 2.117 86 D HA -0.130 4.505 4.640 -0.007 0.000 0.197 86 D C 1.925 177.981 176.300 -0.407 0.000 0.987 86 D CA 1.425 54.939 54.000 -0.811 0.000 0.829 86 D CB -0.663 39.292 40.800 -1.409 0.000 0.961 86 D HN 0.709 nan 8.370 nan 0.000 0.460 87 I N -1.983 118.359 120.570 -0.380 0.000 2.876 87 I HA 0.110 4.276 4.170 -0.007 0.000 0.264 87 I C 0.254 176.306 176.117 -0.107 0.000 1.204 87 I CA 0.067 61.228 61.300 -0.233 0.000 1.485 87 I CB -0.687 37.222 38.000 -0.152 0.000 1.103 87 I HN -0.007 nan 8.210 nan 0.000 0.446 88 Y N -0.043 120.165 120.300 -0.153 0.000 2.656 88 Y HA 0.697 5.243 4.550 -0.007 0.000 0.334 88 Y C -0.876 174.737 175.900 -0.478 0.000 1.179 88 Y CA -2.157 55.731 58.100 -0.353 0.000 1.050 88 Y CB 0.973 39.255 38.460 -0.298 0.000 1.308 88 Y HN -0.086 nan 8.280 nan 0.000 0.456 89 R N 2.402 122.541 120.500 -0.602 0.000 2.502 89 R HA 0.797 5.133 4.340 -0.007 0.000 0.300 89 R C -2.450 173.642 176.300 -0.347 0.000 0.984 89 R CA -0.857 55.083 56.100 -0.267 0.000 0.882 89 R CB 2.023 32.189 30.300 -0.223 0.000 1.180 89 R HN 0.923 nan 8.270 nan 0.000 0.444 90 V N 4.533 124.314 119.914 -0.222 0.000 3.000 90 V HA 0.358 4.474 4.120 -0.007 0.000 0.300 90 V C -1.672 174.284 176.094 -0.230 0.000 1.251 90 V CA -0.946 61.069 62.300 -0.476 0.000 0.972 90 V CB 2.667 34.026 31.823 -0.773 0.000 1.065 90 V HN 0.899 nan 8.190 nan 0.000 0.431 91 N N 5.954 124.534 118.700 -0.201 0.000 2.422 91 N HA 0.394 5.130 4.740 -0.007 0.000 0.264 91 N C -0.544 174.957 175.510 -0.015 0.000 1.063 91 N CA -0.400 52.624 53.050 -0.042 0.000 0.959 91 N CB 1.812 40.313 38.487 0.024 0.000 1.087 91 N HN 0.717 nan 8.380 nan 0.000 0.483 92 Q N 0.849 120.711 119.800 0.104 0.000 2.838 92 Q HA 0.607 4.943 4.340 -0.007 0.000 0.189 92 Q C -0.042 176.166 176.000 0.347 0.000 1.029 92 Q CA -0.763 55.126 55.803 0.144 0.000 0.919 92 Q CB 1.083 29.863 28.738 0.070 0.000 2.121 92 Q HN 0.809 nan 8.270 nan 0.000 0.455 112 N N 0.645 119.375 118.700 0.050 0.000 2.635 112 N HA -0.112 4.624 4.740 -0.007 0.000 0.191 112 N C 1.226 176.778 175.510 0.071 0.000 1.155 112 N CA 0.954 54.043 53.050 0.066 0.000 0.927 112 N CB -0.344 38.160 38.487 0.028 0.000 0.976 112 N HN 0.398 nan 8.380 nan 0.000 0.448 113 L N -0.086 121.182 121.223 0.074 0.000 2.046 113 L HA 0.009 4.345 4.340 -0.007 0.000 0.208 113 L C 2.095 179.015 176.870 0.085 0.000 1.077 113 L CA 1.363 56.238 54.840 0.059 0.000 0.747 113 L CB -1.367 40.725 42.059 0.055 0.000 0.896 113 L HN 0.084 nan 8.230 nan 0.000 0.432 114 F N 0.901 120.843 119.950 -0.014 0.000 2.115 114 F HA -0.334 4.189 4.527 -0.007 0.000 0.300 114 F C 2.556 178.351 175.800 -0.009 0.000 1.092 114 F CA 2.518 60.513 58.000 -0.008 0.000 1.245 114 F CB -0.308 38.685 39.000 -0.013 0.000 0.995 114 F HN 0.236 nan 8.300 nan 0.000 0.481 115 K N -0.053 120.462 120.400 0.191 0.000 2.032 115 K HA -0.227 4.089 4.320 -0.007 0.000 0.209 115 K C 2.090 178.650 176.600 -0.066 0.000 1.048 115 K CA 1.666 57.997 56.287 0.073 0.000 0.927 115 K CB -0.526 32.009 32.500 0.057 0.000 0.712 115 K HN 0.333 nan 8.250 nan 0.000 0.441 116 L N 1.650 122.825 121.223 -0.079 0.000 2.131 116 L HA -0.139 4.197 4.340 -0.007 0.000 0.210 116 L C 2.332 179.135 176.870 -0.111 0.000 1.092 116 L CA 1.564 56.326 54.840 -0.130 0.000 0.759 116 L CB -0.470 41.525 42.059 -0.107 0.000 0.903 116 L HN 0.159 nan 8.230 nan 0.000 0.435 117 R N -0.934 119.499 120.500 -0.112 0.000 2.148 117 R HA -0.117 4.218 4.340 -0.007 0.000 0.223 117 R C 2.143 178.414 176.300 -0.048 0.000 1.088 117 R CA 1.228 57.288 56.100 -0.067 0.000 0.985 117 R CB -0.065 30.125 30.300 -0.185 0.000 0.880 117 R HN 0.574 nan 8.270 nan 0.000 0.451 118 Q N 0.545 120.239 119.800 -0.177 0.000 2.137 118 Q HA -0.055 4.281 4.340 -0.007 0.000 0.198 118 Q C 2.096 178.112 176.000 0.027 0.000 0.960 118 Q CA 1.183 56.924 55.803 -0.103 0.000 0.847 118 Q CB 0.022 28.683 28.738 -0.129 0.000 0.915 118 Q HN 0.488 nan 8.270 nan 0.000 0.448 119 I N -2.375 118.193 120.570 -0.005 0.000 3.291 119 I HA -0.055 4.110 4.170 -0.007 0.000 0.279 119 I C 1.364 177.570 176.117 0.148 0.000 1.294 119 I CA 0.549 61.894 61.300 0.075 0.000 1.428 119 I CB 0.046 37.983 38.000 -0.105 0.000 1.070 119 I HN 0.108 nan 8.210 nan 0.000 0.478 120 L N -0.562 120.648 121.223 -0.023 0.000 2.357 120 L HA 0.087 4.423 4.340 -0.007 0.000 0.211 120 L C 1.314 178.106 176.870 -0.130 0.000 1.075 120 L CA 0.581 55.259 54.840 -0.269 0.000 0.830 120 L CB -0.139 41.664 42.059 -0.427 0.000 0.996 120 L HN 0.186 nan 8.230 nan 0.000 0.467 121 Y N 0.207 120.570 120.300 0.105 0.000 2.532 121 Y HA 0.106 4.652 4.550 -0.007 0.000 0.283 121 Y C 1.458 177.428 175.900 0.117 0.000 1.181 121 Y CA -0.607 57.598 58.100 0.175 0.000 1.256 121 Y CB 0.025 38.556 38.460 0.119 0.000 1.112 121 Y HN 0.040 nan 8.280 nan 0.000 0.521 122 S N -0.078 115.751 115.700 0.216 0.000 2.580 122 S HA 0.092 4.557 4.470 -0.007 0.000 0.274 122 S C 1.352 176.053 174.600 0.168 0.000 1.329 122 S CA -0.638 57.670 58.200 0.180 0.000 1.036 122 S CB 1.494 64.811 63.200 0.195 0.000 0.919 122 S HN 0.570 nan 8.310 nan 0.000 0.515 123 K N 1.902 122.374 120.400 0.121 0.000 2.097 123 K HA -0.182 4.133 4.320 -0.007 0.000 0.205 123 K C 1.791 178.452 176.600 0.102 0.000 1.050 123 K CA 1.527 57.867 56.287 0.090 0.000 0.938 123 K CB -0.453 32.083 32.500 0.059 0.000 0.718 123 K HN 0.590 nan 8.250 nan 0.000 0.442 124 Q N -0.474 119.393 119.800 0.113 0.000 2.217 124 Q HA -0.202 4.133 4.340 -0.007 0.000 0.209 124 Q C 1.704 177.922 176.000 0.365 0.000 0.988 124 Q CA 2.179 58.063 55.803 0.135 0.000 0.878 124 Q CB -0.335 28.401 28.738 -0.004 0.000 0.909 124 Q HN 0.583 nan 8.270 nan 0.000 0.424 125 Y N -0.256 120.146 120.300 0.170 0.000 2.353 125 Y HA 0.070 4.616 4.550 -0.006 0.000 0.294 125 Y C 1.925 177.804 175.900 -0.034 0.000 1.135 125 Y CA 0.616 58.723 58.100 0.012 0.000 1.176 125 Y CB 0.209 38.544 38.460 -0.208 0.000 1.124 125 Y HN -0.109 nan 8.280 nan 0.000 0.537 126 R N 0.454 120.947 120.500 -0.011 0.000 2.112 126 R HA -0.226 4.110 4.340 -0.007 0.000 0.242 126 R C 1.646 177.868 176.300 -0.131 0.000 1.137 126 R CA 1.928 57.921 56.100 -0.179 0.000 0.944 126 R CB -0.781 29.467 30.300 -0.086 0.000 0.857 126 R HN 0.392 nan 8.270 nan 0.000 0.435 127 D N 0.340 120.725 120.400 -0.026 0.000 2.103 127 D HA -0.207 4.428 4.640 -0.007 0.000 0.190 127 D C 1.633 177.934 176.300 0.001 0.000 0.997 127 D CA 1.376 55.376 54.000 -0.000 0.000 0.833 127 D CB -0.531 40.292 40.800 0.039 0.000 0.961 127 D HN 0.183 nan 8.370 nan 0.000 0.447 128 F N 0.425 120.286 119.950 -0.148 0.000 2.126 128 F HA -0.249 4.275 4.527 -0.006 0.000 0.299 128 F C 2.148 177.827 175.800 -0.201 0.000 1.096 128 F CA 1.163 59.048 58.000 -0.192 0.000 1.255 128 F CB -0.379 38.408 39.000 -0.354 0.000 0.997 128 F HN -0.136 nan 8.300 nan 0.000 0.479 129 F N 1.523 120.945 119.950 -0.879 0.000 2.075 129 F HA 0.052 4.576 4.527 -0.006 0.000 0.297 129 F C 2.576 178.010 175.800 -0.611 0.000 1.113 129 F CA 1.643 59.044 58.000 -1.000 0.000 1.218 129 F CB -1.267 37.199 39.000 -0.890 0.000 0.984 129 F HN 0.029 nan 8.300 nan 0.000 0.472 130 G N -2.396 106.221 108.800 -0.305 0.000 2.708 130 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.210 130 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.210 130 G C 1.320 176.105 174.900 -0.192 0.000 1.141 130 G CA 0.728 45.680 45.100 -0.245 0.000 0.788 130 G HN 0.506 nan 8.290 nan 0.000 0.531 131 Y N 1.057 121.156 120.300 -0.335 0.000 2.222 131 Y HA 0.014 4.560 4.550 -0.006 0.000 0.290 131 Y C 2.621 178.329 175.900 -0.320 0.000 1.123 131 Y CA 1.485 59.423 58.100 -0.270 0.000 1.120 131 Y CB -0.290 38.045 38.460 -0.208 0.000 1.060 131 Y HN 0.056 nan 8.280 nan 0.000 0.508 132 V N -2.186 117.401 119.914 -0.545 0.000 2.688 132 V HA -0.186 3.930 4.120 -0.007 0.000 0.256 132 V C 1.793 177.591 176.094 -0.494 0.000 1.084 132 V CA 2.336 64.277 62.300 -0.599 0.000 1.103 132 V CB -1.421 30.085 31.823 -0.527 0.000 0.688 132 V HN 0.573 nan 8.190 nan 0.000 0.480 133 T N -1.168 113.096 114.554 -0.483 0.000 3.014 133 T HA 0.170 4.516 4.350 -0.007 0.000 0.250 133 T C 0.721 175.256 174.700 -0.275 0.000 1.060 133 T CA 0.360 62.240 62.100 -0.366 0.000 1.040 133 T CB -0.200 68.382 68.868 -0.477 0.000 0.971 133 T HN 0.698 nan 8.240 nan 0.000 0.497 134 K N -0.101 120.121 120.400 -0.297 0.000 3.251 134 K HA -0.160 4.156 4.320 -0.007 0.000 0.282 134 K C 0.640 177.149 176.600 -0.151 0.000 1.201 134 K CA 0.422 56.577 56.287 -0.221 0.000 0.827 134 K CB -1.808 30.573 32.500 -0.199 0.000 1.286 134 K HN 0.357 nan 8.250 nan 0.000 0.503 135 A N 0.285 123.012 122.820 -0.155 0.000 2.267 135 A HA 0.484 4.800 4.320 -0.007 0.000 0.213 135 A C 1.355 178.882 177.584 -0.096 0.000 1.192 135 A CA 1.466 53.436 52.037 -0.112 0.000 0.851 135 A CB 0.141 19.076 19.000 -0.109 0.000 0.881 135 A HN 0.964 nan 8.150 nan 0.000 0.494 136 G N 0.018 108.762 108.800 -0.093 0.000 2.531 136 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.274 136 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.274 136 G C -0.228 174.641 174.900 -0.052 0.000 1.159 136 G CA 0.288 45.351 45.100 -0.062 0.000 0.969 136 G HN 0.525 nan 8.290 nan 0.000 0.554 137 K N 0.563 120.945 120.400 -0.030 0.000 2.185 137 K HA 0.702 5.017 4.320 -0.007 0.000 0.271 137 K C -0.306 176.298 176.600 0.006 0.000 1.013 137 K CA -0.233 56.050 56.287 -0.007 0.000 0.943 137 K CB 0.918 33.429 32.500 0.017 0.000 0.998 137 K HN 0.918 nan 8.250 nan 0.000 0.468 138 L N -0.402 120.839 121.223 0.029 0.000 2.516 138 L HA 0.433 4.769 4.340 -0.007 0.000 0.267 138 L C -0.162 176.798 176.870 0.149 0.000 0.957 138 L CA -0.845 54.047 54.840 0.088 0.000 0.860 138 L CB 1.065 43.157 42.059 0.056 0.000 1.265 138 L HN 0.421 nan 8.230 nan 0.000 0.403 139 S N 1.130 116.949 115.700 0.198 0.000 2.544 139 S HA 0.368 4.834 4.470 -0.007 0.000 0.290 139 S C 1.287 176.062 174.600 0.292 0.000 1.276 139 S CA 0.479 58.794 58.200 0.191 0.000 1.075 139 S CB 0.449 63.736 63.200 0.145 0.000 0.849 139 S HN 1.053 nan 8.310 nan 0.000 0.494 140 G N 3.191 112.132 108.800 0.235 0.000 3.088 140 G HA2 0.037 3.992 3.960 -0.007 0.000 0.217 140 G HA3 0.037 3.992 3.960 -0.007 0.000 0.217 140 G C 1.368 176.339 174.900 0.118 0.000 1.159 140 G CA 0.393 45.678 45.100 0.307 0.000 0.760 140 G HN 0.708 nan 8.290 nan 0.000 0.550 141 S N 0.192 115.924 115.700 0.053 0.000 2.325 141 S HA 0.010 4.475 4.470 -0.007 0.000 0.214 141 S C 1.472 176.010 174.600 -0.103 0.000 1.031 141 S CA 0.589 58.772 58.200 -0.028 0.000 0.972 141 S CB -0.212 62.975 63.200 -0.022 0.000 0.908 141 S HN 0.294 nan 8.310 nan 0.000 0.453 142 K N 3.022 123.369 120.400 -0.089 0.000 2.228 142 K HA 0.111 4.426 4.320 -0.007 0.000 0.284 142 K C -0.416 176.021 176.600 -0.272 0.000 1.088 142 K CA -0.073 56.106 56.287 -0.181 0.000 0.941 142 K CB -0.166 32.227 32.500 -0.178 0.000 1.158 142 K HN 0.460 nan 8.250 nan 0.000 0.438 143 T N 0.911 115.214 114.554 -0.418 0.000 2.929 143 T HA 0.409 4.755 4.350 -0.007 0.000 0.284 143 T C -0.710 173.809 174.700 -0.303 0.000 1.014 143 T CA -0.888 60.785 62.100 -0.713 0.000 1.051 143 T CB 1.485 69.620 68.868 -1.222 0.000 1.028 143 T HN 0.645 nan 8.240 nan 0.000 0.485 144 D N 1.527 121.909 120.400 -0.030 0.000 2.804 144 D HA 0.352 4.988 4.640 -0.007 0.000 0.209 144 D C -0.861 175.575 176.300 0.227 0.000 1.314 144 D CA -0.605 53.461 54.000 0.110 0.000 0.894 144 D CB 0.730 41.621 40.800 0.152 0.000 1.615 144 D HN 0.709 nan 8.370 nan 0.000 0.571 145 M N 0.666 120.342 119.600 0.128 0.000 2.691 145 M HA 0.742 5.218 4.480 -0.007 0.000 0.293 145 M C -0.814 175.514 176.300 0.046 0.000 1.259 145 M CA -0.991 54.337 55.300 0.046 0.000 0.827 145 M CB 2.493 35.125 32.600 0.052 0.000 1.753 145 M HN 0.310 nan 8.290 nan 0.000 0.465 146 S N 1.170 116.855 115.700 -0.025 0.000 2.566 146 S HA 0.636 5.102 4.470 -0.007 0.000 0.273 146 S C -1.047 173.543 174.600 -0.016 0.000 1.157 146 S CA -0.769 57.443 58.200 0.020 0.000 0.938 146 S CB 1.716 64.958 63.200 0.070 0.000 1.087 146 S HN 0.560 nan 8.310 nan 0.000 0.474 147 I N 2.817 123.427 120.570 0.067 0.000 2.392 147 I HA 0.516 4.681 4.170 -0.007 0.000 0.295 147 I C -0.181 175.955 176.117 0.031 0.000 0.985 147 I CA -0.524 60.827 61.300 0.084 0.000 1.221 147 I CB 1.341 39.505 38.000 0.272 0.000 1.366 147 I HN 0.563 nan 8.210 nan 0.000 0.467 148 N N 2.224 120.802 118.700 -0.202 0.000 2.367 148 N HA 0.330 5.065 4.740 -0.007 0.000 0.278 148 N C -1.223 174.026 175.510 -0.434 0.000 1.117 148 N CA -0.626 52.230 53.050 -0.323 0.000 0.867 148 N CB 2.619 41.055 38.487 -0.084 0.000 1.649 148 N HN 0.561 nan 8.380 nan 0.000 0.479 149 T N 0.915 115.125 114.554 -0.574 0.000 2.859 149 T HA 0.428 4.773 4.350 -0.007 0.000 0.281 149 T C -1.512 173.174 174.700 -0.023 0.000 1.005 149 T CA -0.200 61.739 62.100 -0.269 0.000 1.025 149 T CB 0.343 69.040 68.868 -0.286 0.000 0.977 149 T HN 0.269 nan 8.240 nan 0.000 0.458 150 Y N 2.919 123.144 120.300 -0.125 0.000 2.369 150 Y HA 0.460 5.006 4.550 -0.007 0.000 0.337 150 Y C 0.924 176.795 175.900 -0.048 0.000 0.961 150 Y CA -0.636 57.424 58.100 -0.066 0.000 1.186 150 Y CB 1.578 40.021 38.460 -0.028 0.000 1.139 150 Y HN 0.687 nan 8.280 nan 0.000 0.494 151 T N 2.903 117.451 114.554 -0.011 0.000 2.952 151 T HA 0.306 4.652 4.350 -0.007 0.000 0.286 151 T C -0.339 174.352 174.700 -0.015 0.000 1.024 151 T CA -1.038 60.989 62.100 -0.122 0.000 1.029 151 T CB 0.802 69.472 68.868 -0.329 0.000 1.094 151 T HN 0.613 nan 8.240 nan 0.000 0.515 152 K N 1.150 121.536 120.400 -0.024 0.000 2.476 152 K HA 0.106 4.422 4.320 -0.007 0.000 0.273 152 K C 1.283 177.939 176.600 0.093 0.000 1.056 152 K CA 1.606 57.921 56.287 0.047 0.000 1.150 152 K CB -0.808 31.704 32.500 0.020 0.000 0.838 152 K HN 1.039 nan 8.250 nan 0.000 0.486 153 G N 2.804 111.706 108.800 0.171 0.000 2.258 153 G HA2 -0.282 3.674 3.960 -0.007 0.000 0.233 153 G HA3 -0.282 3.674 3.960 -0.007 0.000 0.233 153 G C 0.293 175.386 174.900 0.322 0.000 1.006 153 G CA -0.042 45.207 45.100 0.247 0.000 0.620 153 G HN 0.715 nan 8.290 nan 0.000 0.511 154 C N 3.398 122.799 119.300 0.168 0.000 2.676 154 C HA 0.667 5.122 4.460 -0.007 0.000 0.416 154 C C 0.459 175.543 174.990 0.157 0.000 1.299 154 C CA 0.636 59.653 59.018 -0.003 0.000 2.048 154 C CB -0.558 27.050 27.740 -0.219 0.000 2.713 154 C HN 0.754 nan 8.230 nan 0.000 0.624 155 H N 1.950 121.024 119.070 0.007 0.000 3.121 155 H HA 0.463 5.015 4.556 -0.007 0.000 0.337 155 H C -2.084 173.295 175.328 0.085 0.000 1.198 155 H CA -0.967 55.147 56.048 0.110 0.000 1.274 155 H CB 0.584 30.303 29.762 -0.072 0.000 1.954 155 H HN 0.612 nan 8.280 nan 0.000 0.531 156 L N 4.542 125.926 121.223 0.269 0.000 2.381 156 L HA 0.403 4.739 4.340 -0.007 0.000 0.274 156 L C -0.299 176.632 176.870 0.101 0.000 0.988 156 L CA -0.865 54.068 54.840 0.155 0.000 0.824 156 L CB 1.657 43.835 42.059 0.198 0.000 1.263 156 L HN 0.627 nan 8.230 nan 0.000 0.410 157 L N 1.682 122.892 121.223 -0.021 0.000 2.578 157 L HA 0.587 4.922 4.340 -0.007 0.000 0.259 157 L C 0.308 177.211 176.870 0.056 0.000 1.082 157 L CA -0.509 54.279 54.840 -0.086 0.000 0.843 157 L CB 1.064 42.841 42.059 -0.469 0.000 1.535 157 L HN 0.602 nan 8.230 nan 0.000 0.510 158 T N 0.569 115.175 114.554 0.087 0.000 2.916 158 T HA 0.348 4.693 4.350 -0.007 0.000 0.303 158 T C -0.296 174.591 174.700 0.311 0.000 1.025 158 T CA 0.070 62.296 62.100 0.209 0.000 1.142 158 T CB -0.421 68.397 68.868 -0.083 0.000 0.947 158 T HN 1.069 nan 8.240 nan 0.000 0.544 159 H N 1.933 121.026 119.070 0.038 0.000 2.950 159 H HA 0.309 4.861 4.556 -0.006 0.000 0.307 159 H C -0.943 174.208 175.328 -0.295 0.000 1.403 159 H CA -0.758 55.275 56.048 -0.027 0.000 1.145 159 H CB 0.512 30.233 29.762 -0.068 0.000 1.844 159 H HN 0.597 nan 8.280 nan 0.000 0.515 160 D N -0.898 119.201 120.400 -0.501 0.000 2.431 160 D HA 0.095 4.731 4.640 -0.007 0.000 0.213 160 D C -0.164 176.064 176.300 -0.120 0.000 1.130 160 D CA 0.079 53.691 54.000 -0.647 0.000 0.834 160 D CB 0.109 40.213 40.800 -1.159 0.000 0.985 160 D HN 0.472 nan 8.370 nan 0.000 0.504 161 D N -0.801 119.625 120.400 0.042 0.000 3.059 161 D HA -0.155 4.481 4.640 -0.007 0.000 0.213 161 D C -0.275 176.071 176.300 0.077 0.000 1.144 161 D CA 0.681 54.847 54.000 0.276 0.000 0.975 161 D CB -1.227 39.936 40.800 0.606 0.000 1.125 161 D HN 0.271 nan 8.370 nan 0.000 0.412 162 V N 2.079 121.982 119.914 -0.018 0.000 2.149 162 V HA 0.144 4.260 4.120 -0.007 0.000 0.245 162 V C 1.025 177.059 176.094 -0.100 0.000 1.349 162 V CA -0.051 62.208 62.300 -0.069 0.000 1.289 162 V CB -0.924 30.806 31.823 -0.156 0.000 1.401 162 V HN 0.140 nan 8.190 nan 0.000 0.501 163 I N 0.135 120.633 120.570 -0.121 0.000 2.793 163 I HA 0.847 5.012 4.170 -0.007 0.000 0.313 163 I C 1.528 177.615 176.117 -0.050 0.000 0.998 163 I CA -0.371 60.862 61.300 -0.111 0.000 1.140 163 I CB 0.780 38.687 38.000 -0.155 0.000 1.327 163 I HN 0.478 nan 8.210 nan 0.000 0.491 164 G N 2.255 111.050 108.800 -0.009 0.000 3.152 164 G HA2 -0.463 3.493 3.960 -0.007 0.000 0.407 164 G HA3 -0.463 3.493 3.960 -0.007 0.000 0.407 164 G C 1.116 176.136 174.900 0.199 0.000 0.933 164 G CA 1.749 46.894 45.100 0.075 0.000 0.773 164 G HN 0.963 nan 8.290 nan 0.000 1.074 165 S N 0.448 116.251 115.700 0.172 0.000 2.575 165 S HA 0.180 4.646 4.470 -0.007 0.000 0.215 165 S C 1.185 175.744 174.600 -0.068 0.000 0.966 165 S CA 0.331 58.648 58.200 0.195 0.000 0.911 165 S CB -0.092 63.277 63.200 0.282 0.000 0.780 165 S HN 0.523 nan 8.310 nan 0.000 0.514 166 R N 1.221 121.564 120.500 -0.260 0.000 2.537 166 R HA 0.069 4.405 4.340 -0.007 0.000 0.281 166 R C 1.152 177.409 176.300 -0.071 0.000 0.988 166 R CA 0.103 55.953 56.100 -0.416 0.000 1.077 166 R CB 0.345 30.465 30.300 -0.300 0.000 0.932 166 R HN 0.275 nan 8.270 nan 0.000 0.409 167 R N 3.452 123.922 120.500 -0.050 0.000 2.040 167 R HA 0.223 4.559 4.340 -0.007 0.000 0.209 167 R C 0.160 176.541 176.300 0.135 0.000 1.281 167 R CA 0.861 56.943 56.100 -0.031 0.000 1.064 167 R CB 0.432 30.722 30.300 -0.017 0.000 0.950 167 R HN 0.581 nan 8.270 nan 0.000 0.462 168 I N 1.241 121.960 120.570 0.248 0.000 2.493 168 I HA 0.301 4.467 4.170 -0.007 0.000 0.298 168 I C -0.548 175.770 176.117 0.335 0.000 0.998 168 I CA -0.941 60.520 61.300 0.268 0.000 1.137 168 I CB 2.024 40.192 38.000 0.281 0.000 1.310 168 I HN 0.282 nan 8.210 nan 0.000 0.445 169 S N 6.235 121.971 115.700 0.060 0.000 2.501 169 S HA 0.815 5.280 4.470 -0.007 0.000 0.301 169 S C -0.774 173.629 174.600 -0.328 0.000 1.096 169 S CA -0.476 57.575 58.200 -0.249 0.000 1.063 169 S CB 1.261 64.287 63.200 -0.290 0.000 1.042 169 S HN 0.500 nan 8.310 nan 0.000 0.494 170 F N 1.554 121.178 119.950 -0.543 0.000 2.643 170 F HA 0.817 5.340 4.527 -0.008 0.000 0.314 170 F C -1.379 174.155 175.800 -0.443 0.000 1.096 170 F CA -1.434 56.407 58.000 -0.266 0.000 0.953 170 F CB 1.509 40.515 39.000 0.010 0.000 1.345 170 F HN 0.689 nan 8.300 nan 0.000 0.468 171 I N 4.076 124.506 120.570 -0.234 0.000 2.611 171 I HA 0.407 4.572 4.170 -0.007 0.000 0.287 171 I C -2.164 173.774 176.117 -0.300 0.000 1.184 171 I CA -0.814 60.202 61.300 -0.473 0.000 1.054 171 I CB 1.709 39.344 38.000 -0.608 0.000 1.257 171 I HN 0.884 nan 8.210 nan 0.000 0.435 172 L N 8.420 129.519 121.223 -0.207 0.000 2.349 172 L HA 0.477 4.813 4.340 -0.007 0.000 0.275 172 L C -1.415 175.237 176.870 -0.364 0.000 1.115 172 L CA 0.335 55.077 54.840 -0.164 0.000 0.820 172 L CB 0.891 42.904 42.059 -0.075 0.000 1.135 172 L HN 0.461 nan 8.230 nan 0.000 0.445 173 Y N 4.843 125.052 120.300 -0.152 0.000 2.376 173 Y HA 0.488 5.033 4.550 -0.008 0.000 0.325 173 Y C 0.219 175.999 175.900 -0.201 0.000 1.199 173 Y CA -0.647 57.339 58.100 -0.189 0.000 1.206 173 Y CB 1.327 39.665 38.460 -0.204 0.000 1.229 173 Y HN 0.342 nan 8.280 nan 0.000 0.480 174 L N 3.953 125.197 121.223 0.035 0.000 3.025 174 L HA 0.326 4.662 4.340 -0.007 0.000 0.307 174 L C -2.597 174.416 176.870 0.239 0.000 1.303 174 L CA -1.400 53.509 54.840 0.115 0.000 0.817 174 L CB -0.133 41.971 42.059 0.076 0.000 1.227 174 L HN 0.426 nan 8.230 nan 0.000 0.571 175 P HA -0.022 nan 4.420 nan 0.000 0.280 175 P C -0.112 177.329 177.300 0.235 0.000 1.278 175 P CA -0.152 63.027 63.100 0.131 0.000 0.787 175 P CB 0.553 32.268 31.700 0.025 0.000 1.163 176 D N -0.338 120.165 120.400 0.173 0.000 2.358 176 D HA 0.053 4.688 4.640 -0.007 0.000 0.258 176 D C -1.600 174.636 176.300 -0.107 0.000 1.223 176 D CA -1.504 52.522 54.000 0.043 0.000 0.886 176 D CB 0.029 40.891 40.800 0.103 0.000 1.120 176 D HN 0.075 nan 8.370 nan 0.000 0.482 177 P HA -0.098 nan 4.420 nan 0.000 0.217 177 P C 0.570 177.707 177.300 -0.271 0.000 1.150 177 P CA 0.828 63.455 63.100 -0.789 0.000 0.832 177 P CB 0.265 31.148 31.700 -1.362 0.000 0.787 178 D N -1.254 119.036 120.400 -0.183 0.000 2.224 178 D HA -0.048 4.587 4.640 -0.007 0.000 0.205 178 D C 1.078 177.371 176.300 -0.011 0.000 0.965 178 D CA 1.036 54.990 54.000 -0.077 0.000 0.852 178 D CB 0.029 40.795 40.800 -0.057 0.000 0.947 178 D HN 0.101 nan 8.370 nan 0.000 0.494 179 R N 0.530 121.043 120.500 0.023 0.000 2.803 179 R HA 0.253 4.589 4.340 -0.007 0.000 0.276 179 R C -0.628 175.737 176.300 0.109 0.000 0.978 179 R CA -0.740 55.402 56.100 0.070 0.000 0.939 179 R CB 1.564 31.922 30.300 0.097 0.000 1.179 179 R HN -0.304 nan 8.270 nan 0.000 0.472 180 K N 3.156 123.609 120.400 0.088 0.000 2.249 180 K HA 0.048 4.364 4.320 -0.007 0.000 0.280 180 K C -0.974 175.675 176.600 0.081 0.000 1.033 180 K CA -0.379 55.962 56.287 0.090 0.000 0.946 180 K CB 0.559 33.081 32.500 0.037 0.000 1.005 180 K HN 0.636 nan 8.250 nan 0.000 0.469 181 W N 6.340 127.593 121.300 -0.079 0.000 2.507 181 W HA 0.129 4.784 4.660 -0.008 0.000 0.334 181 W C -0.728 175.561 176.519 -0.383 0.000 1.165 181 W CA -0.477 56.768 57.345 -0.168 0.000 1.460 181 W CB 0.379 29.801 29.460 -0.063 0.000 1.404 181 W HN 0.538 nan 8.180 nan 0.000 0.435 182 K N 2.417 122.074 120.400 -1.237 0.000 2.258 182 K HA -0.016 4.300 4.320 -0.007 0.000 0.264 182 K C 1.320 177.364 176.600 -0.926 0.000 1.007 182 K CA 0.123 55.804 56.287 -1.009 0.000 0.941 182 K CB 1.322 33.207 32.500 -1.025 0.000 0.966 182 K HN 0.385 nan 8.250 nan 0.000 0.480 183 S N 1.342 116.819 115.700 -0.372 0.000 2.382 183 S HA -0.180 4.286 4.470 -0.007 0.000 0.228 183 S C 1.684 176.163 174.600 -0.201 0.000 1.027 183 S CA 1.452 59.537 58.200 -0.191 0.000 0.991 183 S CB -0.359 62.804 63.200 -0.061 0.000 0.823 183 S HN 0.792 nan 8.310 nan 0.000 0.469 184 H N -1.247 117.677 119.070 -0.243 0.000 2.559 184 H HA 0.038 4.590 4.556 -0.007 0.000 0.273 184 H C 1.475 176.745 175.328 -0.097 0.000 1.000 184 H CA 0.697 56.649 56.048 -0.160 0.000 1.195 184 H CB -0.943 28.759 29.762 -0.099 0.000 1.368 184 H HN 0.652 nan 8.280 nan 0.000 0.592 185 Y N 1.714 121.492 120.300 -0.870 0.000 2.421 185 Y HA -0.027 4.519 4.550 -0.007 0.000 0.292 185 Y C 1.905 177.566 175.900 -0.399 0.000 1.136 185 Y CA 0.050 57.669 58.100 -0.802 0.000 1.255 185 Y CB 0.256 37.855 38.460 -1.435 0.000 0.991 185 Y HN 0.552 nan 8.280 nan 0.000 0.552 186 G N -0.566 108.171 108.800 -0.104 0.000 2.527 186 G HA2 -0.088 3.867 3.960 -0.007 0.000 0.227 186 G HA3 -0.088 3.867 3.960 -0.007 0.000 0.227 186 G C 0.657 175.709 174.900 0.252 0.000 1.291 186 G CA -0.427 44.679 45.100 0.010 0.000 0.904 186 G HN 0.877 nan 8.290 nan 0.000 0.577 187 G N -0.856 108.080 108.800 0.227 0.000 2.228 187 G HA2 0.174 4.130 3.960 -0.007 0.000 0.270 187 G HA3 0.174 4.130 3.960 -0.007 0.000 0.270 187 G C 1.859 176.813 174.900 0.090 0.000 0.976 187 G CA 1.437 46.664 45.100 0.213 0.000 0.636 187 G HN 2.513 nan 8.290 nan 0.000 0.542 188 G N -0.500 108.360 108.800 0.100 0.000 2.474 188 G HA2 0.454 4.409 3.960 -0.007 0.000 0.233 188 G HA3 0.454 4.409 3.960 -0.007 0.000 0.233 188 G C 0.117 175.005 174.900 -0.019 0.000 1.278 188 G CA 0.278 45.384 45.100 0.010 0.000 0.861 188 G HN 1.118 nan 8.290 nan 0.000 0.567 189 L N 1.501 122.693 121.223 -0.052 0.000 2.305 189 L HA 0.553 4.889 4.340 -0.007 0.000 0.281 189 L C 0.462 177.255 176.870 -0.128 0.000 1.085 189 L CA -0.307 54.515 54.840 -0.030 0.000 0.813 189 L CB 0.723 42.791 42.059 0.015 0.000 1.157 189 L HN 0.567 nan 8.230 nan 0.000 0.436 190 R N 5.784 126.218 120.500 -0.110 0.000 2.561 190 R HA 0.621 4.956 4.340 -0.007 0.000 0.297 190 R C -1.574 174.526 176.300 -0.334 0.000 0.969 190 R CA -1.037 54.907 56.100 -0.260 0.000 0.879 190 R CB 1.596 31.742 30.300 -0.257 0.000 1.178 190 R HN 0.370 nan 8.270 nan 0.000 0.445 191 L N 3.393 124.339 121.223 -0.462 0.000 2.317 191 L HA 0.512 4.848 4.340 -0.007 0.000 0.281 191 L C -0.454 176.236 176.870 -0.300 0.000 1.024 191 L CA -0.685 53.959 54.840 -0.326 0.000 0.810 191 L CB 0.620 42.315 42.059 -0.607 0.000 1.240 191 L HN 0.524 nan 8.230 nan 0.000 0.427 192 F N 3.985 124.075 119.950 0.233 0.000 2.411 192 F HA 0.456 4.978 4.527 -0.008 0.000 0.352 192 F C -1.716 174.236 175.800 0.255 0.000 1.123 192 F CA -2.081 56.047 58.000 0.212 0.000 1.044 192 F CB 1.225 40.337 39.000 0.188 0.000 1.135 192 F HN 0.304 nan 8.300 nan 0.000 0.461 193 P HA 0.020 nan 4.420 nan 0.000 0.268 193 P C -0.698 176.762 177.300 0.267 0.000 1.204 193 P CA -0.014 63.248 63.100 0.270 0.000 0.768 193 P CB 0.895 32.689 31.700 0.156 0.000 0.842 194 S N 2.694 118.537 115.700 0.239 0.000 2.457 194 S HA 0.282 4.748 4.470 -0.007 0.000 0.289 194 S C 1.364 176.017 174.600 0.088 0.000 1.163 194 S CA -0.676 57.596 58.200 0.120 0.000 1.078 194 S CB 0.237 63.487 63.200 0.083 0.000 0.987 194 S HN 0.520 nan 8.310 nan 0.000 0.482 195 I N 1.286 121.874 120.570 0.030 0.000 3.793 195 I HA 0.480 4.646 4.170 -0.007 0.000 0.315 195 I C -0.604 175.474 176.117 -0.066 0.000 1.275 195 I CA 0.481 61.795 61.300 0.024 0.000 1.214 195 I CB -0.007 38.034 38.000 0.068 0.000 1.018 195 I HN 0.398 nan 8.210 nan 0.000 0.439 196 L N 1.721 122.866 121.223 -0.130 0.000 2.781 196 L HA 0.327 4.663 4.340 -0.007 0.000 0.256 196 L C -2.746 173.960 176.870 -0.274 0.000 0.930 196 L CA -1.319 53.392 54.840 -0.216 0.000 0.967 196 L CB 2.380 44.190 42.059 -0.416 0.000 1.551 196 L HN -0.148 nan 8.230 nan 0.000 0.445 197 P HA -0.012 nan 4.420 nan 0.000 0.256 197 P C -0.326 176.743 177.300 -0.385 0.000 1.173 197 P CA 0.675 63.487 63.100 -0.480 0.000 0.768 197 P CB 0.234 31.784 31.700 -0.251 0.000 0.758 198 N N 0.748 119.213 118.700 -0.392 0.000 2.869 198 N HA -0.100 4.636 4.740 -0.007 0.000 0.249 198 N C -0.757 174.618 175.510 -0.225 0.000 1.104 198 N CA 0.583 53.507 53.050 -0.211 0.000 0.760 198 N CB -1.554 36.864 38.487 -0.116 0.000 1.108 198 N HN 0.269 nan 8.380 nan 0.000 0.555 199 V N 0.820 120.540 119.914 -0.323 0.000 2.564 199 V HA 0.225 4.341 4.120 -0.007 0.000 0.259 199 V C -2.161 173.752 176.094 -0.301 0.000 0.936 199 V CA -0.930 61.193 62.300 -0.295 0.000 0.867 199 V CB 2.000 33.603 31.823 -0.365 0.000 1.076 199 V HN -0.070 nan 8.190 nan 0.000 0.476 200 P HA 0.009 nan 4.420 nan 0.000 0.265 200 P C -0.035 177.175 177.300 -0.150 0.000 1.193 200 P CA 0.272 63.148 63.100 -0.375 0.000 0.765 200 P CB 0.577 31.782 31.700 -0.825 0.000 0.823 201 H N 2.051 121.103 119.070 -0.031 0.000 2.871 201 H HA -0.009 4.543 4.556 -0.007 0.000 0.355 201 H C 1.362 176.703 175.328 0.022 0.000 1.092 201 H CA 0.657 56.720 56.048 0.026 0.000 1.420 201 H CB 0.932 30.761 29.762 0.112 0.000 1.400 201 H HN 0.348 nan 8.280 nan 0.000 0.604 202 S N 2.283 117.729 115.700 -0.424 0.000 2.419 202 S HA -0.099 4.367 4.470 -0.007 0.000 0.235 202 S C -0.018 174.666 174.600 0.139 0.000 1.019 202 S CA 0.867 58.939 58.200 -0.214 0.000 0.982 202 S CB 0.032 63.055 63.200 -0.295 0.000 0.789 202 S HN 0.641 nan 8.310 nan 0.000 0.490 203 D N 1.657 122.297 120.400 0.401 0.000 2.192 203 D HA 0.387 5.022 4.640 -0.007 0.000 0.246 203 D C -2.762 173.824 176.300 0.475 0.000 1.042 203 D CA -1.787 52.460 54.000 0.411 0.000 0.847 203 D CB 1.479 42.274 40.800 -0.009 0.000 1.186 203 D HN 0.154 nan 8.370 nan 0.000 0.461 204 P HA 0.079 nan 4.420 nan 0.000 0.274 204 P C 0.427 177.653 177.300 -0.123 0.000 1.231 204 P CA -0.276 62.536 63.100 -0.481 0.000 0.790 204 P CB 0.748 32.000 31.700 -0.748 0.000 0.951 205 S N -0.323 115.292 115.700 -0.142 0.000 2.578 205 S HA 0.554 5.020 4.470 -0.007 0.000 0.228 205 S C 0.475 175.023 174.600 -0.086 0.000 1.022 205 S CA -0.145 58.023 58.200 -0.052 0.000 0.967 205 S CB 0.088 63.281 63.200 -0.011 0.000 0.914 205 S HN 0.596 nan 8.310 nan 0.000 0.515 206 A N 1.356 124.066 122.820 -0.183 0.000 2.454 206 A HA 0.846 5.162 4.320 -0.007 0.000 0.302 206 A C -0.845 176.577 177.584 -0.270 0.000 1.079 206 A CA -0.757 51.157 52.037 -0.205 0.000 0.731 206 A CB 1.718 20.551 19.000 -0.279 0.000 1.299 206 A HN 0.325 nan 8.150 nan 0.000 0.413 207 K N 2.074 122.347 120.400 -0.212 0.000 2.582 207 K HA 0.436 4.752 4.320 -0.007 0.000 0.259 207 K C -1.937 174.584 176.600 -0.131 0.000 0.973 207 K CA -0.488 55.683 56.287 -0.192 0.000 0.880 207 K CB 0.872 33.295 32.500 -0.128 0.000 1.310 207 K HN 0.992 nan 8.250 nan 0.000 0.443 208 L N 2.243 123.373 121.223 -0.155 0.000 2.317 208 L HA 0.692 5.028 4.340 -0.007 0.000 0.281 208 L C 0.067 176.877 176.870 -0.101 0.000 1.024 208 L CA -1.119 53.665 54.840 -0.093 0.000 0.810 208 L CB 1.692 43.703 42.059 -0.079 0.000 1.240 208 L HN 0.378 nan 8.230 nan 0.000 0.427 209 V N 1.172 121.058 119.914 -0.047 0.000 2.370 209 V HA 0.446 4.562 4.120 -0.007 0.000 0.257 209 V C -2.278 173.751 176.094 -0.108 0.000 1.064 209 V CA -1.396 60.906 62.300 0.003 0.000 0.975 209 V CB -0.332 31.549 31.823 0.097 0.000 1.067 209 V HN 0.727 nan 8.190 nan 0.000 0.485 210 P HA 0.331 nan 4.420 nan 0.000 0.275 210 P C -0.446 176.576 177.300 -0.463 0.000 1.228 210 P CA 0.044 62.717 63.100 -0.713 0.000 0.786 210 P CB 0.666 31.161 31.700 -2.009 0.000 0.927 211 Q N 1.216 120.873 119.800 -0.238 0.000 2.385 211 Q HA 0.302 4.637 4.340 -0.007 0.000 0.262 211 Q C 0.929 176.956 176.000 0.046 0.000 1.050 211 Q CA -0.897 54.892 55.803 -0.023 0.000 0.903 211 Q CB 0.535 29.328 28.738 0.092 0.000 1.325 211 Q HN 0.390 nan 8.270 nan 0.000 0.485 212 F N 1.821 121.773 119.950 0.005 0.000 2.052 212 F HA -0.340 4.183 4.527 -0.007 0.000 0.297 212 F C 1.232 177.065 175.800 0.054 0.000 1.166 212 F CA 2.119 60.138 58.000 0.031 0.000 1.218 212 F CB 0.059 39.086 39.000 0.046 0.000 0.943 212 F HN 0.610 nan 8.300 nan 0.000 0.521 213 N N 0.289 118.905 118.700 -0.140 0.000 2.623 213 N HA 0.026 4.762 4.740 -0.007 0.000 0.263 213 N C -0.723 174.755 175.510 -0.054 0.000 1.218 213 N CA -0.303 52.587 53.050 -0.266 0.000 0.949 213 N CB -0.125 38.275 38.487 -0.146 0.000 1.270 213 N HN 0.394 nan 8.380 nan 0.000 0.507 214 Q N 1.286 121.087 119.800 0.002 0.000 2.274 214 Q HA 0.435 4.771 4.340 -0.007 0.000 0.260 214 Q C -1.214 174.903 176.000 0.194 0.000 0.974 214 Q CA -0.608 55.233 55.803 0.062 0.000 0.876 214 Q CB 1.704 30.423 28.738 -0.031 0.000 1.297 214 Q HN 0.360 nan 8.270 nan 0.000 0.446 215 I N 2.096 122.808 120.570 0.236 0.000 2.569 215 I HA 0.785 4.951 4.170 -0.007 0.000 0.296 215 I C -1.538 174.868 176.117 0.483 0.000 1.028 215 I CA -0.630 60.880 61.300 0.350 0.000 1.082 215 I CB 1.751 39.946 38.000 0.325 0.000 1.264 215 I HN 0.756 nan 8.210 nan 0.000 0.429 216 A N 6.794 129.892 122.820 0.464 0.000 2.386 216 A HA 0.906 5.222 4.320 -0.007 0.000 0.311 216 A C -1.309 176.528 177.584 0.423 0.000 1.068 216 A CA -0.402 51.837 52.037 0.337 0.000 0.743 216 A CB 1.019 20.180 19.000 0.269 0.000 1.258 216 A HN 0.726 nan 8.150 nan 0.000 0.429 217 F N -0.835 119.292 119.950 0.295 0.000 2.741 217 F HA 0.854 5.376 4.527 -0.008 0.000 0.311 217 F C -1.263 174.670 175.800 0.222 0.000 1.149 217 F CA -1.605 56.474 58.000 0.131 0.000 0.930 217 F CB 1.208 40.397 39.000 0.316 0.000 1.312 217 F HN 0.757 nan 8.300 nan 0.000 0.450 218 F N -0.787 119.342 119.950 0.298 0.000 2.669 218 F HA 0.459 4.981 4.527 -0.008 0.000 0.315 218 F C -0.961 174.961 175.800 0.202 0.000 1.109 218 F CA -1.530 56.600 58.000 0.216 0.000 1.028 218 F CB 1.178 40.347 39.000 0.283 0.000 1.287 218 F HN 0.792 nan 8.300 nan 0.000 0.452 219 K N 2.153 122.736 120.400 0.304 0.000 2.491 219 K HA 0.243 4.558 4.320 -0.007 0.000 0.279 219 K C -0.664 176.164 176.600 0.379 0.000 1.026 219 K CA -0.114 56.309 56.287 0.225 0.000 1.070 219 K CB 0.708 33.282 32.500 0.125 0.000 0.887 219 K HN 0.724 nan 8.250 nan 0.000 0.481 220 V N 7.896 128.013 119.914 0.339 0.000 2.364 220 V HA 0.036 4.152 4.120 -0.007 0.000 0.252 220 V C 0.012 176.293 176.094 0.312 0.000 1.075 220 V CA -0.183 62.346 62.300 0.382 0.000 1.033 220 V CB -0.530 31.515 31.823 0.371 0.000 1.116 220 V HN 0.528 nan 8.190 nan 0.000 0.488 221 L N 5.225 126.575 121.223 0.211 0.000 2.272 221 L HA 0.630 4.965 4.340 -0.007 0.000 0.284 221 L C -2.541 174.429 176.870 0.166 0.000 1.045 221 L CA -2.192 52.755 54.840 0.178 0.000 0.842 221 L CB 0.614 42.725 42.059 0.087 0.000 1.224 221 L HN 0.256 nan 8.230 nan 0.000 0.430 222 P HA 0.052 nan 4.420 nan 0.000 0.261 222 P C 1.084 178.398 177.300 0.024 0.000 1.173 222 P CA 1.335 64.409 63.100 -0.043 0.000 0.760 222 P CB 0.960 32.576 31.700 -0.140 0.000 0.783 223 G N 1.595 110.258 108.800 -0.228 0.000 2.217 223 G HA2 -0.322 3.634 3.960 -0.007 0.000 0.246 223 G HA3 -0.322 3.634 3.960 -0.007 0.000 0.246 223 G C 0.492 175.088 174.900 -0.507 0.000 0.990 223 G CA 0.087 44.955 45.100 -0.387 0.000 0.627 223 G HN 0.463 nan 8.290 nan 0.000 0.522 224 F N 1.022 120.895 119.950 -0.127 0.000 2.658 224 F HA 0.279 4.803 4.527 -0.005 0.000 0.293 224 F C 2.000 177.492 175.800 -0.513 0.000 0.986 224 F CA 0.667 58.610 58.000 -0.095 0.000 1.182 224 F CB -0.141 38.818 39.000 -0.069 0.000 0.965 224 F HN 0.254 nan 8.300 nan 0.000 0.659 225 S N 1.181 116.457 115.700 -0.707 0.000 3.227 225 S HA 0.150 4.615 4.470 -0.007 0.000 0.249 225 S C -0.298 173.802 174.600 -0.834 0.000 1.322 225 S CA -0.241 57.085 58.200 -1.457 0.000 1.253 225 S CB -2.031 60.737 63.200 -0.720 0.000 1.076 225 S HN 0.064 nan 8.310 nan 0.000 0.471 226 F N 4.231 123.964 119.950 -0.362 0.000 2.445 226 F HA 0.345 4.867 4.527 -0.008 0.000 0.359 226 F C 1.356 177.349 175.800 0.322 0.000 1.101 226 F CA -0.258 57.736 58.000 -0.010 0.000 1.177 226 F CB 0.478 39.477 39.000 -0.001 0.000 1.110 226 F HN 0.488 nan 8.300 nan 0.000 0.522 227 H N 1.233 120.435 119.070 0.221 0.000 2.985 227 H HA 0.686 5.237 4.556 -0.007 0.000 0.360 227 H C -1.655 173.883 175.328 0.351 0.000 1.221 227 H CA -1.272 54.908 56.048 0.220 0.000 1.121 227 H CB 2.192 31.944 29.762 -0.017 0.000 1.854 227 H HN 0.527 nan 8.280 nan 0.000 0.551 228 D N -0.016 120.600 120.400 0.361 0.000 2.626 228 D HA 0.351 4.987 4.640 -0.007 0.000 0.278 228 D C -1.017 175.431 176.300 0.246 0.000 1.211 228 D CA -0.736 53.463 54.000 0.333 0.000 0.903 228 D CB 2.009 43.025 40.800 0.360 0.000 1.408 228 D HN 0.463 nan 8.370 nan 0.000 0.454 229 V N -0.301 119.740 119.914 0.212 0.000 2.347 229 V HA 0.387 4.502 4.120 -0.007 0.000 0.280 229 V C 0.068 176.245 176.094 0.139 0.000 1.021 229 V CA -0.596 61.783 62.300 0.131 0.000 0.847 229 V CB 0.815 32.650 31.823 0.019 0.000 0.990 229 V HN 0.681 nan 8.190 nan 0.000 0.444 230 E N 4.910 125.170 120.200 0.100 0.000 2.529 230 E HA -0.045 4.301 4.350 -0.007 0.000 0.259 230 E C 0.296 176.983 176.600 0.145 0.000 0.966 230 E CA 0.156 56.614 56.400 0.098 0.000 0.937 230 E CB 0.498 30.228 29.700 0.050 0.000 0.923 230 E HN 0.900 nan 8.360 nan 0.000 0.468 231 E N 2.735 123.038 120.200 0.171 0.000 2.534 231 E HA -0.065 4.281 4.350 -0.007 0.000 0.264 231 E C -0.768 175.949 176.600 0.195 0.000 0.981 231 E CA -0.137 56.417 56.400 0.256 0.000 0.948 231 E CB 0.706 30.615 29.700 0.348 0.000 0.934 231 E HN 0.302 nan 8.360 nan 0.000 0.459 232 V N 5.928 125.992 119.914 0.250 0.000 2.405 232 V HA 0.027 4.143 4.120 -0.007 0.000 0.264 232 V C 0.826 176.989 176.094 0.114 0.000 1.048 232 V CA 0.267 62.689 62.300 0.203 0.000 0.966 232 V CB 0.800 32.784 31.823 0.268 0.000 1.015 232 V HN 0.659 nan 8.190 nan 0.000 0.477 233 K N 3.430 123.831 120.400 0.002 0.000 2.404 233 K HA 0.295 4.611 4.320 -0.007 0.000 0.194 233 K C -0.005 176.585 176.600 -0.016 0.000 1.023 233 K CA 0.163 56.438 56.287 -0.021 0.000 1.094 233 K CB 0.925 33.240 32.500 -0.308 0.000 0.841 233 K HN 0.470 nan 8.250 nan 0.000 0.523 234 V N 0.756 120.617 119.914 -0.089 0.000 3.102 234 V HA 0.146 4.262 4.120 -0.007 0.000 0.312 234 V C -1.519 174.491 176.094 -0.140 0.000 1.135 234 V CA -0.993 61.194 62.300 -0.190 0.000 1.022 234 V CB 2.270 33.776 31.823 -0.527 0.000 1.056 234 V HN -0.008 nan 8.190 nan 0.000 0.436 235 D N 3.754 124.072 120.400 -0.136 0.000 2.453 235 D HA 0.403 5.039 4.640 -0.007 0.000 0.223 235 D C -0.317 175.940 176.300 -0.071 0.000 1.183 235 D CA 0.416 54.368 54.000 -0.080 0.000 0.933 235 D CB -0.134 40.647 40.800 -0.033 0.000 1.038 235 D HN 0.507 nan 8.370 nan 0.000 0.513 236 K N 1.553 121.922 120.400 -0.051 0.000 2.533 236 K HA 0.355 4.671 4.320 -0.007 0.000 0.284 236 K C -1.266 175.356 176.600 0.037 0.000 1.025 236 K CA -0.916 55.426 56.287 0.092 0.000 0.900 236 K CB 1.333 33.919 32.500 0.144 0.000 1.519 236 K HN 0.210 nan 8.250 nan 0.000 0.432 237 H N 0.796 119.966 119.070 0.166 0.000 2.718 237 H HA 0.239 4.791 4.556 -0.007 0.000 0.295 237 H C -0.902 174.489 175.328 0.105 0.000 1.051 237 H CA -0.551 55.573 56.048 0.127 0.000 1.260 237 H CB 0.955 30.776 29.762 0.098 0.000 1.403 237 H HN 0.082 nan 8.280 nan 0.000 0.488 238 R N 3.467 124.047 120.500 0.132 0.000 2.248 238 R HA 0.144 4.480 4.340 -0.007 0.000 0.337 238 R C -0.653 175.625 176.300 -0.036 0.000 1.106 238 R CA -0.877 55.192 56.100 -0.052 0.000 0.959 238 R CB 0.157 30.259 30.300 -0.330 0.000 1.075 238 R HN 0.375 nan 8.270 nan 0.000 0.480 239 L N 3.552 124.765 121.223 -0.018 0.000 2.397 239 L HA 0.268 4.604 4.340 -0.007 0.000 0.271 239 L C -0.549 176.268 176.870 -0.090 0.000 1.148 239 L CA 0.695 55.501 54.840 -0.056 0.000 0.825 239 L CB 1.433 43.510 42.059 0.030 0.000 1.117 239 L HN 0.717 nan 8.230 nan 0.000 0.456 240 S N 4.688 120.299 115.700 -0.149 0.000 2.535 240 S HA 0.644 5.110 4.470 -0.007 0.000 0.272 240 S C -0.996 173.473 174.600 -0.219 0.000 1.149 240 S CA -0.821 57.240 58.200 -0.231 0.000 0.888 240 S CB 0.822 63.818 63.200 -0.341 0.000 1.110 240 S HN 0.469 nan 8.310 nan 0.000 0.463 241 I N 3.292 123.707 120.570 -0.258 0.000 2.405 241 I HA 0.311 4.476 4.170 -0.007 0.000 0.280 241 I C 0.235 176.112 176.117 -0.401 0.000 1.027 241 I CA -0.432 60.730 61.300 -0.231 0.000 1.161 241 I CB 1.396 39.315 38.000 -0.135 0.000 1.300 241 I HN 0.628 nan 8.210 nan 0.000 0.463 242 Q N 4.181 123.699 119.800 -0.471 0.000 2.312 242 Q HA 0.725 5.061 4.340 -0.007 0.000 0.236 242 Q C 0.278 175.646 176.000 -1.055 0.000 0.965 242 Q CA -0.573 54.750 55.803 -0.801 0.000 0.894 242 Q CB 2.066 30.429 28.738 -0.624 0.000 1.225 242 Q HN 0.805 nan 8.270 nan 0.000 0.478 243 G N 0.283 107.942 108.800 -1.902 0.000 2.600 243 G HA2 0.556 4.511 3.960 -0.007 0.000 0.293 243 G HA3 0.556 4.511 3.960 -0.007 0.000 0.293 243 G C -2.173 171.728 174.900 -1.665 0.000 1.408 243 G CA -0.618 43.508 45.100 -1.623 0.000 0.782 243 G HN 0.465 nan 8.290 nan 0.000 0.482 244 W N -0.138 121.081 121.300 -0.135 0.000 3.439 244 W HA 0.403 5.059 4.660 -0.008 0.000 0.323 244 W C -1.620 175.068 176.519 0.282 0.000 1.174 244 W CA -1.007 56.391 57.345 0.087 0.000 1.224 244 W CB 1.846 31.355 29.460 0.083 0.000 1.348 244 W HN 0.453 nan 8.180 nan 0.000 0.498 245 Y N 1.943 122.633 120.300 0.650 0.000 2.320 245 Y HA 0.391 4.937 4.550 -0.007 0.000 0.324 245 Y C 1.061 177.244 175.900 0.472 0.000 1.190 245 Y CA 0.096 58.533 58.100 0.562 0.000 1.215 245 Y CB 1.094 39.746 38.460 0.319 0.000 1.221 245 Y HN 0.193 nan 8.280 nan 0.000 0.486 246 H N 1.470 120.771 119.070 0.385 0.000 2.754 246 H HA 0.396 4.947 4.556 -0.007 0.000 0.352 246 H C -0.236 175.161 175.328 0.114 0.000 1.213 246 H CA -1.316 54.858 56.048 0.209 0.000 1.244 246 H CB 1.596 31.462 29.762 0.174 0.000 1.843 246 H HN 0.331 nan 8.280 nan 0.000 0.587 247 I N 1.932 122.585 120.570 0.138 0.000 2.993 247 I HA -0.090 4.075 4.170 -0.007 0.000 0.301 247 I C -2.139 174.048 176.117 0.116 0.000 1.229 247 I CA -1.202 60.131 61.300 0.055 0.000 1.435 247 I CB -0.731 37.284 38.000 0.025 0.000 1.328 247 I HN 0.213 nan 8.210 nan 0.000 0.584 248 P HA 0.101 nan 4.420 nan 0.000 0.271 248 P C -0.316 177.018 177.300 0.056 0.000 1.216 248 P CA -0.213 62.952 63.100 0.107 0.000 0.776 248 P CB 0.590 32.372 31.700 0.136 0.000 0.881 249 Q N 0.989 120.746 119.800 -0.071 0.000 2.171 249 Q HA 0.297 4.632 4.340 -0.007 0.000 0.217 249 Q C -0.071 175.485 176.000 -0.740 0.000 0.995 249 Q CA -0.981 54.643 55.803 -0.299 0.000 0.979 249 Q CB 0.026 28.660 28.738 -0.174 0.000 1.152 249 Q HN 0.144 nan 8.270 nan 0.000 0.525 250 V N 0.970 120.338 119.914 -0.910 0.000 2.681 250 V HA 0.097 4.213 4.120 -0.007 0.000 0.306 250 V C 1.402 177.299 176.094 -0.327 0.000 1.077 250 V CA 1.518 63.269 62.300 -0.916 0.000 1.224 250 V CB -0.594 31.001 31.823 -0.380 0.000 0.879 250 V HN 0.986 nan 8.190 nan 0.000 0.494 251 G N 3.184 111.964 108.800 -0.033 0.000 2.225 251 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.267 251 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.267 251 G C 0.014 174.944 174.900 0.051 0.000 1.024 251 G CA 0.686 45.831 45.100 0.074 0.000 0.784 251 G HN 0.881 nan 8.290 nan 0.000 0.507 252 E N -0.428 119.811 120.200 0.065 0.000 2.244 252 E HA 0.493 4.839 4.350 -0.007 0.000 0.266 252 E C 0.231 176.901 176.600 0.116 0.000 0.914 252 E CA -0.931 55.506 56.400 0.062 0.000 0.794 252 E CB 0.899 30.608 29.700 0.016 0.000 1.210 252 E HN 0.293 nan 8.360 nan 0.000 0.414 253 E N 1.813 122.062 120.200 0.082 0.000 2.498 253 E HA 0.109 4.455 4.350 -0.007 0.000 0.252 253 E C 0.356 177.007 176.600 0.084 0.000 1.025 253 E CA 1.287 57.732 56.400 0.075 0.000 0.938 253 E CB -0.150 29.581 29.700 0.051 0.000 0.947 253 E HN 0.745 nan 8.360 nan 0.000 0.478 254 G N 3.754 112.604 108.800 0.084 0.000 2.144 254 G HA2 -0.323 3.633 3.960 -0.007 0.000 0.218 254 G HA3 -0.323 3.633 3.960 -0.007 0.000 0.218 254 G C -0.330 174.634 174.900 0.106 0.000 0.988 254 G CA 0.085 45.225 45.100 0.067 0.000 0.659 254 G HN 0.681 nan 8.290 nan 0.000 0.522 255 Y N 0.560 120.864 120.300 0.006 0.000 2.359 255 Y HA 0.619 5.165 4.550 -0.007 0.000 0.334 255 Y C -0.054 175.849 175.900 0.004 0.000 1.058 255 Y CA -1.051 57.054 58.100 0.007 0.000 1.244 255 Y CB 0.483 38.953 38.460 0.015 0.000 1.187 255 Y HN 0.052 nan 8.280 nan 0.000 0.510 256 I N 9.056 129.411 120.570 -0.358 0.000 2.406 256 I HA 0.373 4.539 4.170 -0.007 0.000 0.290 256 I C -2.344 173.449 176.117 -0.540 0.000 0.999 256 I CA -2.662 58.341 61.300 -0.494 0.000 1.124 256 I CB 1.553 39.446 38.000 -0.179 0.000 1.289 256 I HN 0.572 nan 8.210 nan 0.000 0.441 257 P HA 0.200 nan 4.420 nan 0.000 0.268 257 P C 0.934 178.234 177.300 -0.000 0.000 1.204 257 P CA 0.378 63.366 63.100 -0.187 0.000 0.768 257 P CB 0.693 32.308 31.700 -0.141 0.000 0.842 258 G N 2.169 111.036 108.800 0.111 0.000 2.220 258 G HA2 -0.369 3.587 3.960 -0.007 0.000 0.269 258 G HA3 -0.369 3.587 3.960 -0.007 0.000 0.269 258 G C 1.163 176.122 174.900 0.098 0.000 0.977 258 G CA 0.601 45.757 45.100 0.094 0.000 0.634 258 G HN 0.579 nan 8.290 nan 0.000 0.539 259 E N 0.286 120.541 120.200 0.092 0.000 2.031 259 E HA -0.146 4.200 4.350 -0.007 0.000 0.193 259 E C 2.067 178.740 176.600 0.123 0.000 0.994 259 E CA 1.288 57.737 56.400 0.083 0.000 0.800 259 E CB -0.261 29.462 29.700 0.039 0.000 0.752 259 E HN 0.649 nan 8.360 nan 0.000 0.447 260 E N 0.094 120.378 120.200 0.141 0.000 2.070 260 E HA -0.238 4.108 4.350 -0.007 0.000 0.197 260 E C 1.977 178.700 176.600 0.206 0.000 1.004 260 E CA 1.786 58.278 56.400 0.154 0.000 0.805 260 E CB 0.003 29.790 29.700 0.145 0.000 0.744 260 E HN 0.387 nan 8.360 nan 0.000 0.451 261 E N -0.087 120.213 120.200 0.166 0.000 2.216 261 E HA -0.090 4.256 4.350 -0.007 0.000 0.192 261 E C 1.760 178.453 176.600 0.154 0.000 0.988 261 E CA 0.849 57.337 56.400 0.147 0.000 0.834 261 E CB -0.264 29.500 29.700 0.107 0.000 0.772 261 E HN 0.224 nan 8.360 nan 0.000 0.479 262 A N -0.043 122.875 122.820 0.163 0.000 2.248 262 A HA -0.049 4.266 4.320 -0.007 0.000 0.210 262 A C 1.455 179.188 177.584 0.248 0.000 1.174 262 A CA 0.651 52.785 52.037 0.161 0.000 0.750 262 A CB -0.697 18.385 19.000 0.136 0.000 0.780 262 A HN 0.396 nan 8.150 nan 0.000 0.478 263 W N -1.832 119.490 121.300 0.036 0.000 3.227 263 W HA 0.111 4.766 4.660 -0.009 0.000 0.246 263 W C 2.118 178.651 176.519 0.024 0.000 1.007 263 W CA 0.954 58.318 57.345 0.031 0.000 1.925 263 W CB -0.184 29.298 29.460 0.036 0.000 1.062 263 W HN 0.058 nan 8.180 nan 0.000 0.649 264 V N 1.360 121.405 119.914 0.218 0.000 2.427 264 V HA -0.138 3.977 4.120 -0.007 0.000 0.248 264 V C 2.192 178.294 176.094 0.012 0.000 1.051 264 V CA 2.411 64.754 62.300 0.072 0.000 1.048 264 V CB -0.380 31.516 31.823 0.121 0.000 0.666 264 V HN 0.172 nan 8.190 nan 0.000 0.456 265 R N 0.275 120.802 120.500 0.045 0.000 2.189 265 R HA -0.106 4.229 4.340 -0.007 0.000 0.218 265 R C 2.130 178.429 176.300 -0.003 0.000 1.074 265 R CA 1.532 57.646 56.100 0.023 0.000 0.991 265 R CB -0.498 29.827 30.300 0.042 0.000 0.883 265 R HN 0.839 nan 8.270 nan 0.000 0.457 266 N N 0.372 119.064 118.700 -0.014 0.000 2.069 266 N HA -0.169 4.567 4.740 -0.007 0.000 0.191 266 N C -0.248 175.207 175.510 -0.092 0.000 1.031 266 N CA 1.165 54.184 53.050 -0.051 0.000 0.852 266 N CB -0.097 38.342 38.487 -0.081 0.000 1.018 266 N HN 0.064 nan 8.380 nan 0.000 0.423 267 N N 0.886 119.500 118.700 -0.143 0.000 2.410 267 N HA 0.022 4.758 4.740 -0.007 0.000 0.281 267 N C -0.811 174.651 175.510 -0.080 0.000 1.241 267 N CA 0.406 53.369 53.050 -0.145 0.000 0.998 267 N CB 0.322 38.689 38.487 -0.200 0.000 1.376 267 N HN 0.387 nan 8.380 nan 0.000 0.490 277 N N 1.949 120.642 118.700 -0.012 0.000 2.461 277 N HA 0.025 4.761 4.740 -0.007 0.000 0.188 277 N C 1.273 176.764 175.510 -0.033 0.000 1.134 277 N CA 0.896 53.932 53.050 -0.023 0.000 0.878 277 N CB 0.049 38.515 38.487 -0.035 0.000 0.972 277 N HN 0.273 nan 8.380 nan 0.000 0.456 278 V N 1.430 121.332 119.914 -0.021 0.000 2.794 278 V HA -0.195 3.920 4.120 -0.007 0.000 0.260 278 V C 2.230 178.302 176.094 -0.036 0.000 1.103 278 V CA 1.035 63.312 62.300 -0.038 0.000 1.125 278 V CB -0.568 31.255 31.823 0.001 0.000 0.702 278 V HN 0.467 nan 8.190 nan 0.000 0.494 279 L N -0.445 120.813 121.223 0.058 0.000 2.362 279 L HA -0.104 4.232 4.340 -0.007 0.000 0.219 279 L C 2.370 179.242 176.870 0.003 0.000 1.134 279 L CA 1.391 56.349 54.840 0.197 0.000 0.807 279 L CB -1.392 40.767 42.059 0.166 0.000 0.927 279 L HN 0.498 nan 8.230 nan 0.000 0.447 280 E N 0.482 120.611 120.200 -0.117 0.000 2.114 280 E HA -0.272 4.073 4.350 -0.007 0.000 0.199 280 E C 1.343 177.734 176.600 -0.348 0.000 1.008 280 E CA 1.711 57.991 56.400 -0.200 0.000 0.810 280 E CB -0.014 29.578 29.700 -0.181 0.000 0.739 280 E HN 0.510 nan 8.360 nan 0.000 0.456 281 D N -0.607 119.489 120.400 -0.506 0.000 2.354 281 D HA -0.139 4.496 4.640 -0.007 0.000 0.216 281 D C 0.842 176.598 176.300 -0.906 0.000 0.970 281 D CA 0.895 54.451 54.000 -0.741 0.000 0.905 281 D CB -0.178 40.104 40.800 -0.863 0.000 0.903 281 D HN 0.257 nan 8.370 nan 0.000 0.508 282 F N 0.340 120.112 119.950 -0.297 0.000 2.653 282 F HA 0.228 4.751 4.527 -0.006 0.000 0.304 282 F C 0.582 176.184 175.800 -0.329 0.000 1.092 282 F CA -0.429 57.427 58.000 -0.239 0.000 1.279 282 F CB 0.175 39.104 39.000 -0.117 0.000 1.044 282 F HN -0.294 nan 8.300 nan 0.000 0.564 283 E N 1.379 121.342 120.200 -0.395 0.000 2.217 283 E HA 0.249 4.595 4.350 -0.007 0.000 0.279 283 E C -1.076 175.127 176.600 -0.660 0.000 1.068 283 E CA -0.096 56.073 56.400 -0.385 0.000 0.882 283 E CB 0.452 29.956 29.700 -0.327 0.000 1.039 283 E HN 0.068 nan 8.360 nan 0.000 0.418 284 F N 4.330 124.182 119.950 -0.162 0.000 2.507 284 F HA 0.359 4.881 4.527 -0.007 0.000 0.325 284 F C -2.117 173.580 175.800 -0.172 0.000 1.116 284 F CA -2.834 55.116 58.000 -0.083 0.000 0.930 284 F CB 1.367 40.416 39.000 0.082 0.000 1.146 284 F HN 0.294 nan 8.300 nan 0.000 0.447 285 P HA 0.168 nan 4.420 nan 0.000 0.274 285 P C -0.797 176.381 177.300 -0.204 0.000 1.256 285 P CA -0.625 62.396 63.100 -0.132 0.000 0.795 285 P CB 0.761 32.231 31.700 -0.383 0.000 1.038 286 K N 0.535 120.822 120.400 -0.188 0.000 2.154 286 K HA 0.185 4.501 4.320 -0.007 0.000 0.264 286 K C -0.080 176.420 176.600 -0.168 0.000 1.008 286 K CA 0.017 56.166 56.287 -0.230 0.000 0.937 286 K CB -0.081 32.286 32.500 -0.221 0.000 1.002 286 K HN 0.254 nan 8.250 nan 0.000 0.469 287 D N 2.547 122.848 120.400 -0.165 0.000 3.110 287 D HA 0.053 4.688 4.640 -0.007 0.000 0.254 287 D C -1.091 175.146 176.300 -0.106 0.000 1.283 287 D CA -0.138 53.782 54.000 -0.133 0.000 0.944 287 D CB -0.114 40.602 40.800 -0.139 0.000 1.066 287 D HN 0.487 nan 8.370 nan 0.000 0.496 288 E N -0.210 119.937 120.200 -0.089 0.000 2.314 288 E HA 0.591 4.937 4.350 -0.007 0.000 0.272 288 E C -0.759 175.821 176.600 -0.035 0.000 0.884 288 E CA -1.231 55.135 56.400 -0.057 0.000 0.753 288 E CB 1.368 31.031 29.700 -0.061 0.000 1.213 288 E HN -0.193 nan 8.360 nan 0.000 0.432 289 R N 1.511 122.006 120.500 -0.009 0.000 2.346 289 R HA 0.328 4.664 4.340 -0.007 0.000 0.311 289 R C -0.870 175.447 176.300 0.028 0.000 0.983 289 R CA -0.640 55.465 56.100 0.009 0.000 0.880 289 R CB 0.813 31.132 30.300 0.031 0.000 1.100 289 R HN 0.557 nan 8.270 nan 0.000 0.453 290 N N 1.982 120.704 118.700 0.036 0.000 2.513 290 N HA 0.128 4.864 4.740 -0.007 0.000 0.268 290 N C -0.255 175.293 175.510 0.063 0.000 1.180 290 N CA -0.254 52.824 53.050 0.045 0.000 0.948 290 N CB 0.545 39.062 38.487 0.050 0.000 1.083 290 N HN 0.378 nan 8.380 nan 0.000 0.455 291 I N 2.016 122.618 120.570 0.052 0.000 2.779 291 I HA 0.099 4.265 4.170 -0.007 0.000 0.285 291 I C -0.179 175.963 176.117 0.043 0.000 1.134 291 I CA -0.033 61.301 61.300 0.056 0.000 1.398 291 I CB 0.512 38.539 38.000 0.044 0.000 1.404 291 I HN 0.352 nan 8.210 nan 0.000 0.587 292 L N 4.718 125.965 121.223 0.039 0.000 2.357 292 L HA 0.304 4.639 4.340 -0.007 0.000 0.273 292 L C 0.593 177.400 176.870 -0.106 0.000 1.080 292 L CA -0.535 54.294 54.840 -0.018 0.000 0.803 292 L CB 1.252 43.317 42.059 0.011 0.000 1.174 292 L HN 0.610 nan 8.230 nan 0.000 0.443 293 S N 1.187 116.741 115.700 -0.243 0.000 2.558 293 S HA -0.049 4.416 4.470 -0.007 0.000 0.288 293 S C 1.191 175.528 174.600 -0.439 0.000 1.318 293 S CA -0.222 57.736 58.200 -0.403 0.000 1.056 293 S CB 0.240 63.044 63.200 -0.660 0.000 0.853 293 S HN 0.468 nan 8.310 nan 0.000 0.505 294 F N 4.071 123.931 119.950 -0.151 0.000 2.236 294 F HA -0.166 4.357 4.527 -0.007 0.000 0.302 294 F C 2.121 177.851 175.800 -0.117 0.000 1.073 294 F CA 1.720 59.660 58.000 -0.100 0.000 1.336 294 F CB -0.951 38.031 39.000 -0.030 0.000 1.040 294 F HN 0.903 nan 8.300 nan 0.000 0.507 295 H N 0.132 118.987 119.070 -0.357 0.000 2.403 295 H HA 0.005 4.557 4.556 -0.007 0.000 0.298 295 H C 1.475 176.684 175.328 -0.197 0.000 1.059 295 H CA 1.219 57.178 56.048 -0.148 0.000 1.363 295 H CB -0.649 28.926 29.762 -0.312 0.000 1.410 295 H HN 0.453 nan 8.280 nan 0.000 0.528 296 E N 1.191 120.980 120.200 -0.686 0.000 2.023 296 E HA -0.110 4.236 4.350 -0.007 0.000 0.196 296 E C 2.637 178.606 176.600 -1.051 0.000 1.003 296 E CA 1.491 57.452 56.400 -0.731 0.000 0.809 296 E CB 0.009 29.352 29.700 -0.595 0.000 0.755 296 E HN 0.306 nan 8.360 nan 0.000 0.449 297 V N 2.170 121.760 119.914 -0.541 0.000 2.295 297 V HA -0.277 3.839 4.120 -0.007 0.000 0.246 297 V C 2.556 178.556 176.094 -0.157 0.000 1.049 297 V CA 2.063 64.193 62.300 -0.283 0.000 1.024 297 V CB -0.691 31.107 31.823 -0.041 0.000 0.648 297 V HN 0.270 nan 8.190 nan 0.000 0.447 298 K N -0.301 120.063 120.400 -0.060 0.000 2.059 298 K HA -0.340 3.976 4.320 -0.007 0.000 0.212 298 K C 2.377 178.994 176.600 0.028 0.000 1.050 298 K CA 2.315 58.618 56.287 0.027 0.000 0.927 298 K CB -0.492 32.075 32.500 0.111 0.000 0.714 298 K HN 0.561 nan 8.250 nan 0.000 0.447 299 H N -0.003 118.983 119.070 -0.140 0.000 2.352 299 H HA -0.160 4.392 4.556 -0.007 0.000 0.299 299 H C 1.913 177.260 175.328 0.031 0.000 1.097 299 H CA 2.059 58.052 56.048 -0.092 0.000 1.311 299 H CB -0.255 29.415 29.762 -0.153 0.000 1.377 299 H HN 0.199 nan 8.280 nan 0.000 0.504 300 F N 1.315 121.384 119.950 0.198 0.000 2.051 300 F HA -0.096 4.426 4.527 -0.007 0.000 0.296 300 F C 2.728 178.565 175.800 0.063 0.000 1.122 300 F CA 1.027 59.077 58.000 0.083 0.000 1.201 300 F CB -1.177 37.819 39.000 -0.007 0.000 0.978 300 F HN 0.213 nan 8.300 nan 0.000 0.472 301 E N 0.547 120.883 120.200 0.227 0.000 2.086 301 E HA -0.335 4.011 4.350 -0.007 0.000 0.205 301 E C 2.219 178.878 176.600 0.098 0.000 1.027 301 E CA 2.051 58.525 56.400 0.123 0.000 0.830 301 E CB -0.424 29.324 29.700 0.080 0.000 0.751 301 E HN 0.362 nan 8.360 nan 0.000 0.456 302 K N 0.823 121.277 120.400 0.091 0.000 2.074 302 K HA -0.246 4.069 4.320 -0.007 0.000 0.209 302 K C 2.206 178.846 176.600 0.067 0.000 1.048 302 K CA 1.754 58.071 56.287 0.050 0.000 0.926 302 K CB -0.193 32.306 32.500 -0.002 0.000 0.713 302 K HN 0.163 nan 8.250 nan 0.000 0.444 303 M N 0.703 120.382 119.600 0.131 0.000 2.086 303 M HA -0.124 4.352 4.480 -0.007 0.000 0.261 303 M C 1.515 177.853 176.300 0.064 0.000 1.067 303 M CA 1.551 56.921 55.300 0.117 0.000 1.116 303 M CB 0.057 32.763 32.600 0.177 0.000 1.348 303 M HN 0.186 nan 8.290 nan 0.000 0.407 304 L N 0.270 121.528 121.223 0.058 0.000 2.627 304 L HA 0.127 4.463 4.340 -0.007 0.000 0.232 304 L C 0.748 177.632 176.870 0.024 0.000 1.150 304 L CA -0.274 54.582 54.840 0.026 0.000 0.917 304 L CB -0.949 41.117 42.059 0.011 0.000 1.104 304 L HN 0.302 nan 8.230 nan 0.000 0.445 332 E N 2.088 122.222 120.200 -0.111 0.000 2.204 332 E HA 0.053 4.398 4.350 -0.007 0.000 0.195 332 E C 1.595 178.224 176.600 0.049 0.000 0.990 332 E CA 1.376 57.745 56.400 -0.052 0.000 0.821 332 E CB -0.478 29.197 29.700 -0.040 0.000 0.750 332 E HN 0.573 nan 8.360 nan 0.000 0.477 333 A N 1.259 124.112 122.820 0.055 0.000 1.975 333 A HA -0.050 4.265 4.320 -0.007 0.000 0.215 333 A C 2.004 179.684 177.584 0.159 0.000 1.170 333 A CA 0.833 52.923 52.037 0.089 0.000 0.656 333 A CB -0.168 18.864 19.000 0.053 0.000 0.821 333 A HN 0.254 nan 8.150 nan 0.000 0.449 334 E N -0.651 119.659 120.200 0.183 0.000 2.047 334 E HA -0.102 4.244 4.350 -0.007 0.000 0.191 334 E C 1.567 178.412 176.600 0.408 0.000 0.987 334 E CA 1.065 57.635 56.400 0.283 0.000 0.799 334 E CB -0.315 29.550 29.700 0.276 0.000 0.752 334 E HN 0.728 nan 8.360 nan 0.000 0.449 335 F N 1.151 121.148 119.950 0.079 0.000 2.333 335 F HA -0.177 4.346 4.527 -0.007 0.000 0.300 335 F C 2.631 178.454 175.800 0.038 0.000 1.083 335 F CA 1.078 59.105 58.000 0.045 0.000 1.395 335 F CB -0.067 38.949 39.000 0.027 0.000 1.056 335 F HN 0.153 nan 8.300 nan 0.000 0.529 336 T N -3.105 111.595 114.554 0.243 0.000 3.014 336 T HA -0.187 4.159 4.350 -0.007 0.000 0.263 336 T C 1.573 176.365 174.700 0.155 0.000 1.078 336 T CA 0.628 62.816 62.100 0.147 0.000 1.135 336 T CB -0.742 68.200 68.868 0.123 0.000 0.895 336 T HN 0.326 nan 8.240 nan 0.000 0.480 337 Y N 2.378 122.737 120.300 0.098 0.000 2.109 337 Y HA 0.105 4.651 4.550 -0.007 0.000 0.285 337 Y C 2.059 178.057 175.900 0.162 0.000 1.131 337 Y CA 0.813 58.986 58.100 0.121 0.000 1.121 337 Y CB -0.696 37.837 38.460 0.122 0.000 0.987 337 Y HN 0.087 nan 8.280 nan 0.000 0.495 338 L N 0.095 121.358 121.223 0.066 0.000 2.043 338 L HA -0.293 4.043 4.340 -0.007 0.000 0.212 338 L C 2.569 179.339 176.870 -0.167 0.000 1.075 338 L CA 1.978 56.793 54.840 -0.041 0.000 0.752 338 L CB -0.983 40.952 42.059 -0.206 0.000 0.891 338 L HN 0.419 nan 8.230 nan 0.000 0.432 339 S N -0.532 115.075 115.700 -0.154 0.000 2.547 339 S HA -0.191 4.274 4.470 -0.007 0.000 0.235 339 S C 1.625 176.096 174.600 -0.215 0.000 0.980 339 S CA 0.798 58.885 58.200 -0.188 0.000 0.941 339 S CB -0.365 62.768 63.200 -0.113 0.000 0.763 339 S HN 0.701 nan 8.310 nan 0.000 0.532 340 Q N -1.438 118.224 119.800 -0.230 0.000 2.319 340 Q HA 0.225 4.561 4.340 -0.007 0.000 0.202 340 Q C 0.887 176.584 176.000 -0.505 0.000 0.896 340 Q CA 0.173 55.806 55.803 -0.283 0.000 0.942 340 Q CB -0.247 28.383 28.738 -0.180 0.000 1.083 340 Q HN 0.626 nan 8.270 nan 0.000 0.510 341 Y N 0.621 120.526 120.300 -0.658 0.000 2.736 341 Y HA 0.337 4.883 4.550 -0.007 0.000 0.272 341 Y C 0.931 176.416 175.900 -0.691 0.000 1.118 341 Y CA -0.649 56.916 58.100 -0.890 0.000 1.248 341 Y CB 0.929 38.214 38.460 -1.960 0.000 1.437 341 Y HN 0.152 nan 8.280 nan 0.000 0.481 342 I N -0.494 119.764 120.570 -0.519 0.000 2.577 342 I HA 0.363 4.529 4.170 -0.007 0.000 0.300 342 I C 0.318 176.189 176.117 -0.411 0.000 0.990 342 I CA -0.412 60.535 61.300 -0.587 0.000 1.283 342 I CB 1.446 38.979 38.000 -0.778 0.000 1.411 342 I HN -0.030 nan 8.210 nan 0.000 0.515 343 S N 5.480 120.981 115.700 -0.333 0.000 2.549 343 S HA 0.296 4.762 4.470 -0.007 0.000 0.279 343 S C -1.526 172.943 174.600 -0.218 0.000 1.321 343 S CA -1.091 56.993 58.200 -0.194 0.000 1.054 343 S CB 0.960 64.112 63.200 -0.081 0.000 0.899 343 S HN 0.606 nan 8.310 nan 0.000 0.497 344 P HA -0.180 nan 4.420 nan 0.000 0.217 344 P C 1.244 178.408 177.300 -0.226 0.000 1.151 344 P CA 1.170 64.159 63.100 -0.186 0.000 0.849 344 P CB 0.036 31.654 31.700 -0.136 0.000 0.787 345 E N -0.939 119.061 120.200 -0.333 0.000 2.219 345 E HA -0.251 4.094 4.350 -0.007 0.000 0.198 345 E C 0.891 177.212 176.600 -0.466 0.000 0.998 345 E CA 1.282 57.414 56.400 -0.447 0.000 0.818 345 E CB -0.236 29.092 29.700 -0.620 0.000 0.741 345 E HN 0.463 nan 8.360 nan 0.000 0.477 346 H N -1.611 117.405 119.070 -0.090 0.000 2.705 346 H HA 0.113 4.665 4.556 -0.007 0.000 0.269 346 H C 1.159 176.443 175.328 -0.073 0.000 0.998 346 H CA -0.252 55.771 56.048 -0.041 0.000 1.193 346 H CB 0.618 30.368 29.762 -0.021 0.000 1.485 346 H HN 0.086 nan 8.280 nan 0.000 0.521 347 L N 0.795 121.938 121.223 -0.135 0.000 2.375 347 L HA 0.070 4.405 4.340 -0.007 0.000 0.215 347 L C 1.242 178.016 176.870 -0.160 0.000 1.108 347 L CA 0.529 55.203 54.840 -0.278 0.000 0.830 347 L CB -0.729 41.092 42.059 -0.396 0.000 0.959 347 L HN 0.204 nan 8.230 nan 0.000 0.457 348 S N -0.807 114.853 115.700 -0.067 0.000 2.576 348 S HA 0.017 4.483 4.470 -0.007 0.000 0.272 348 S C 1.497 176.130 174.600 0.055 0.000 1.352 348 S CA 0.189 58.393 58.200 0.007 0.000 1.021 348 S CB 0.968 64.157 63.200 -0.018 0.000 0.887 348 S HN 0.268 nan 8.310 nan 0.000 0.542 349 S N 2.609 118.362 115.700 0.089 0.000 2.399 349 S HA -0.141 4.325 4.470 -0.007 0.000 0.231 349 S C 1.738 176.377 174.600 0.065 0.000 1.022 349 S CA 1.449 59.708 58.200 0.099 0.000 0.983 349 S CB -0.503 62.751 63.200 0.090 0.000 0.803 349 S HN 0.947 nan 8.310 nan 0.000 0.480 350 K N 1.570 121.997 120.400 0.045 0.000 2.243 350 K HA 0.225 4.540 4.320 -0.007 0.000 0.201 350 K C 2.222 178.847 176.600 0.041 0.000 1.051 350 K CA 0.877 57.186 56.287 0.037 0.000 0.970 350 K CB -0.707 31.808 32.500 0.025 0.000 0.755 350 K HN 0.226 nan 8.250 nan 0.000 0.465 351 G N 2.515 111.337 108.800 0.037 0.000 2.552 351 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.216 351 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.216 351 G C 1.538 176.495 174.900 0.096 0.000 1.240 351 G CA 1.342 46.480 45.100 0.062 0.000 0.796 351 G HN 0.221 nan 8.290 nan 0.000 0.568 352 I N 0.819 121.443 120.570 0.089 0.000 2.181 352 I HA -0.289 3.877 4.170 -0.007 0.000 0.247 352 I C 2.710 178.851 176.117 0.041 0.000 1.081 352 I CA 1.902 63.243 61.300 0.068 0.000 1.340 352 I CB -0.253 37.791 38.000 0.073 0.000 1.036 352 I HN 0.385 nan 8.210 nan 0.000 0.417 353 E N 1.283 121.512 120.200 0.047 0.000 2.051 353 E HA -0.289 4.056 4.350 -0.007 0.000 0.192 353 E C 2.271 178.895 176.600 0.041 0.000 0.991 353 E CA 1.405 57.827 56.400 0.038 0.000 0.799 353 E CB -0.011 29.712 29.700 0.038 0.000 0.748 353 E HN 0.363 nan 8.360 nan 0.000 0.449 354 K N 0.458 120.889 120.400 0.053 0.000 2.025 354 K HA -0.129 4.186 4.320 -0.007 0.000 0.207 354 K C 2.415 179.058 176.600 0.070 0.000 1.049 354 K CA 1.059 57.382 56.287 0.060 0.000 0.933 354 K CB -0.168 32.374 32.500 0.069 0.000 0.714 354 K HN 0.187 nan 8.250 nan 0.000 0.438 355 L N 0.953 122.225 121.223 0.082 0.000 2.081 355 L HA -0.269 4.067 4.340 -0.007 0.000 0.212 355 L C 2.587 179.492 176.870 0.058 0.000 1.080 355 L CA 1.516 56.405 54.840 0.081 0.000 0.754 355 L CB -0.347 41.758 42.059 0.075 0.000 0.893 355 L HN 0.333 nan 8.230 nan 0.000 0.433 356 Q N -0.565 119.252 119.800 0.029 0.000 2.049 356 Q HA -0.190 4.146 4.340 -0.007 0.000 0.198 356 Q C 2.236 178.279 176.000 0.071 0.000 0.971 356 Q CA 1.095 56.913 55.803 0.024 0.000 0.833 356 Q CB 0.015 28.750 28.738 -0.005 0.000 0.896 356 Q HN 0.208 nan 8.270 nan 0.000 0.434 357 K N 1.072 121.506 120.400 0.057 0.000 2.032 357 K HA -0.176 4.140 4.320 -0.007 0.000 0.209 357 K C 1.997 178.632 176.600 0.059 0.000 1.048 357 K CA 1.550 57.868 56.287 0.051 0.000 0.927 357 K CB -0.230 32.294 32.500 0.039 0.000 0.712 357 K HN 0.250 nan 8.250 nan 0.000 0.441 358 Q N -1.068 118.776 119.800 0.072 0.000 2.050 358 Q HA -0.130 4.206 4.340 -0.007 0.000 0.202 358 Q C 2.090 178.127 176.000 0.062 0.000 0.980 358 Q CA 1.559 57.398 55.803 0.060 0.000 0.840 358 Q CB -0.308 28.473 28.738 0.072 0.000 0.898 358 Q HN 0.272 nan 8.270 nan 0.000 0.424 359 F N 1.104 121.038 119.950 -0.026 0.000 2.134 359 F HA -0.212 4.310 4.527 -0.007 0.000 0.299 359 F C 2.037 177.816 175.800 -0.036 0.000 1.097 359 F CA 1.039 59.016 58.000 -0.038 0.000 1.264 359 F CB -0.070 38.900 39.000 -0.051 0.000 1.001 359 F HN -0.197 nan 8.300 nan 0.000 0.479 360 V N 0.198 120.196 119.914 0.141 0.000 2.688 360 V HA -0.303 3.813 4.120 -0.007 0.000 0.256 360 V C 2.196 178.255 176.094 -0.058 0.000 1.084 360 V CA 2.319 64.654 62.300 0.058 0.000 1.103 360 V CB -0.746 31.119 31.823 0.070 0.000 0.688 360 V HN 0.545 nan 8.190 nan 0.000 0.480 361 E N -0.274 119.877 120.200 -0.081 0.000 2.256 361 E HA -0.046 4.300 4.350 -0.007 0.000 0.198 361 E C 1.562 178.080 176.600 -0.137 0.000 0.908 361 E CA 0.300 56.648 56.400 -0.086 0.000 0.915 361 E CB 0.182 29.855 29.700 -0.046 0.000 0.890 361 E HN 0.544 nan 8.360 nan 0.000 0.484 362 N N 0.503 119.098 118.700 -0.174 0.000 2.353 362 N HA 0.038 4.774 4.740 -0.007 0.000 0.185 362 N C -0.084 175.231 175.510 -0.325 0.000 1.098 362 N CA 0.650 53.583 53.050 -0.195 0.000 0.872 362 N CB 0.778 39.182 38.487 -0.139 0.000 0.970 362 N HN -0.039 nan 8.380 nan 0.000 0.467 363 S N -0.321 115.042 115.700 -0.561 0.000 3.473 363 S HA -0.159 4.307 4.470 -0.007 0.000 0.339 363 S C 0.027 174.156 174.600 -0.785 0.000 1.148 363 S CA 0.933 58.583 58.200 -0.917 0.000 0.969 363 S CB -1.705 61.209 63.200 -0.477 0.000 0.936 363 S HN 0.697 nan 8.310 nan 0.000 0.530 364 S N -0.173 115.201 115.700 -0.543 0.000 2.611 364 S HA 0.859 5.325 4.470 -0.007 0.000 0.268 364 S C -1.443 173.169 174.600 0.020 0.000 1.156 364 S CA -0.936 57.164 58.200 -0.167 0.000 0.817 364 S CB 2.159 65.239 63.200 -0.201 0.000 1.122 364 S HN 1.045 nan 8.310 nan 0.000 0.466 365 L N -1.158 120.107 121.223 0.071 0.000 2.545 365 L HA 0.594 4.930 4.340 -0.007 0.000 0.258 365 L C -1.435 175.445 176.870 0.016 0.000 0.942 365 L CA -0.610 54.273 54.840 0.072 0.000 0.855 365 L CB 1.144 43.297 42.059 0.157 0.000 1.374 365 L HN 1.007 nan 8.230 nan 0.000 0.411 366 Q N 3.117 122.930 119.800 0.021 0.000 2.647 366 Q HA 0.486 4.821 4.340 -0.007 0.000 0.400 366 Q C -0.280 175.752 176.000 0.054 0.000 0.959 366 Q CA -0.497 55.305 55.803 -0.002 0.000 1.079 366 Q CB 1.299 30.025 28.738 -0.019 0.000 1.351 366 Q HN 0.639 nan 8.270 nan 0.000 0.411 367 I N 1.771 122.403 120.570 0.103 0.000 2.906 367 I HA -0.147 4.019 4.170 -0.007 0.000 0.302 367 I C 0.881 177.080 176.117 0.137 0.000 1.220 367 I CA 0.832 62.209 61.300 0.128 0.000 1.441 367 I CB 0.184 38.274 38.000 0.149 0.000 1.336 367 I HN 0.189 nan 8.210 nan 0.000 0.565 368 E N 4.135 124.437 120.200 0.169 0.000 2.283 368 E HA 0.122 4.468 4.350 -0.007 0.000 0.267 368 E C 0.230 176.970 176.600 0.234 0.000 1.045 368 E CA -0.529 55.974 56.400 0.172 0.000 0.884 368 E CB 1.364 31.156 29.700 0.153 0.000 1.106 368 E HN 0.561 nan 8.360 nan 0.000 0.408 369 S N 1.483 117.303 115.700 0.200 0.000 3.245 369 S HA -0.238 4.227 4.470 -0.007 0.000 0.306 369 S C 0.528 175.301 174.600 0.288 0.000 0.878 369 S CA 0.235 58.561 58.200 0.210 0.000 1.354 369 S CB -1.056 62.254 63.200 0.184 0.000 0.969 369 S HN 0.544 nan 8.310 nan 0.000 0.493 370 F N 4.124 124.108 119.950 0.057 0.000 2.094 370 F HA 0.264 4.787 4.527 -0.007 0.000 0.291 370 F C 0.827 176.643 175.800 0.027 0.000 1.109 370 F CA 0.614 58.602 58.000 -0.020 0.000 1.221 370 F CB -0.079 38.894 39.000 -0.044 0.000 1.014 370 F HN 0.434 nan 8.300 nan 0.000 0.473 371 L N 2.264 123.525 121.223 0.064 0.000 2.456 371 L HA 0.062 4.397 4.340 -0.007 0.000 0.272 371 L C 0.134 176.940 176.870 -0.107 0.000 1.189 371 L CA -0.019 54.764 54.840 -0.095 0.000 0.846 371 L CB -0.177 41.893 42.059 0.019 0.000 1.111 371 L HN 0.413 nan 8.230 nan 0.000 0.475 372 N N 1.156 119.740 118.700 -0.193 0.000 2.340 372 N HA -0.038 4.698 4.740 -0.007 0.000 0.236 372 N C 0.395 175.848 175.510 -0.094 0.000 1.296 372 N CA -0.086 52.873 53.050 -0.153 0.000 0.896 372 N CB 0.309 38.670 38.487 -0.209 0.000 1.127 372 N HN 0.493 nan 8.380 nan 0.000 0.442 373 D N -0.345 120.016 120.400 -0.065 0.000 2.123 373 D HA -0.180 4.456 4.640 -0.007 0.000 0.196 373 D C 0.979 177.254 176.300 -0.042 0.000 0.992 373 D CA 1.428 55.414 54.000 -0.024 0.000 0.833 373 D CB -0.557 40.228 40.800 -0.024 0.000 0.954 373 D HN 0.790 nan 8.370 nan 0.000 0.455 374 D N -0.245 120.098 120.400 -0.094 0.000 2.123 374 D HA -0.147 4.489 4.640 -0.007 0.000 0.196 374 D C 1.787 178.013 176.300 -0.123 0.000 0.992 374 D CA 1.179 55.113 54.000 -0.111 0.000 0.833 374 D CB 0.287 40.998 40.800 -0.149 0.000 0.954 374 D HN -0.114 nan 8.370 nan 0.000 0.455 375 K N -0.051 120.243 120.400 -0.178 0.000 2.044 375 K HA -0.002 4.314 4.320 -0.007 0.000 0.204 375 K C 2.221 178.823 176.600 0.003 0.000 1.049 375 K CA 0.775 56.955 56.287 -0.179 0.000 0.945 375 K CB -1.011 31.272 32.500 -0.362 0.000 0.724 375 K HN 0.099 nan 8.250 nan 0.000 0.440 376 S N 1.425 117.162 115.700 0.062 0.000 2.374 376 S HA -0.200 4.265 4.470 -0.007 0.000 0.227 376 S C 1.772 176.573 174.600 0.336 0.000 1.037 376 S CA 1.542 59.913 58.200 0.286 0.000 1.024 376 S CB -0.034 63.338 63.200 0.286 0.000 0.861 376 S HN 0.315 nan 8.310 nan 0.000 0.456 377 E N 0.076 120.352 120.200 0.126 0.000 2.047 377 E HA -0.102 4.244 4.350 -0.007 0.000 0.191 377 E C 2.139 178.754 176.600 0.025 0.000 0.987 377 E CA 1.278 57.703 56.400 0.041 0.000 0.799 377 E CB -0.338 29.358 29.700 -0.006 0.000 0.752 377 E HN 0.490 nan 8.360 nan 0.000 0.449 378 L N 1.353 122.590 121.223 0.023 0.000 1.994 378 L HA -0.181 4.155 4.340 -0.007 0.000 0.208 378 L C 2.132 179.029 176.870 0.046 0.000 1.071 378 L CA 1.562 56.408 54.840 0.010 0.000 0.745 378 L CB -0.580 41.470 42.059 -0.016 0.000 0.892 378 L HN 0.090 nan 8.230 nan 0.000 0.431 379 L N -0.362 120.936 121.223 0.124 0.000 1.970 379 L HA -0.295 4.041 4.340 -0.007 0.000 0.212 379 L C 2.697 179.686 176.870 0.198 0.000 1.071 379 L CA 2.058 57.017 54.840 0.198 0.000 0.751 379 L CB -0.696 41.538 42.059 0.292 0.000 0.889 379 L HN 0.294 nan 8.230 nan 0.000 0.432 380 K N 0.315 120.842 120.400 0.211 0.000 2.089 380 K HA -0.300 4.016 4.320 -0.007 0.000 0.210 380 K C 2.190 178.646 176.600 -0.240 0.000 1.048 380 K CA 2.015 58.060 56.287 -0.403 0.000 0.926 380 K CB -0.085 31.922 32.500 -0.823 0.000 0.714 380 K HN 0.120 nan 8.250 nan 0.000 0.448 381 K N 0.281 120.604 120.400 -0.128 0.000 1.985 381 K HA -0.149 4.167 4.320 -0.007 0.000 0.210 381 K C 1.872 178.422 176.600 -0.082 0.000 1.047 381 K CA 1.969 58.196 56.287 -0.099 0.000 0.932 381 K CB -0.105 32.358 32.500 -0.062 0.000 0.716 381 K HN 0.155 nan 8.250 nan 0.000 0.439 382 V N -0.461 119.420 119.914 -0.055 0.000 2.515 382 V HA -0.174 3.941 4.120 -0.007 0.000 0.250 382 V C 2.226 178.252 176.094 -0.113 0.000 1.058 382 V CA 1.497 63.767 62.300 -0.050 0.000 1.064 382 V CB -0.661 31.157 31.823 -0.009 0.000 0.675 382 V HN 0.275 nan 8.190 nan 0.000 0.461 383 I N -0.166 120.290 120.570 -0.190 0.000 2.235 383 I HA -0.109 4.057 4.170 -0.007 0.000 0.241 383 I C 2.736 178.702 176.117 -0.252 0.000 1.085 383 I CA 1.407 62.472 61.300 -0.390 0.000 1.378 383 I CB -0.392 37.265 38.000 -0.571 0.000 1.076 383 I HN 0.162 nan 8.210 nan 0.000 0.415 384 K N 0.373 120.659 120.400 -0.191 0.000 2.211 384 K HA -0.242 4.074 4.320 -0.007 0.000 0.204 384 K C 2.146 178.706 176.600 -0.066 0.000 1.047 384 K CA 1.094 57.310 56.287 -0.118 0.000 0.935 384 K CB -0.097 32.316 32.500 -0.146 0.000 0.728 384 K HN 0.318 nan 8.250 nan 0.000 0.452 385 Q N 1.098 120.856 119.800 -0.070 0.000 2.269 385 Q HA -0.102 4.234 4.340 -0.007 0.000 0.201 385 Q C 1.729 177.724 176.000 -0.008 0.000 0.946 385 Q CA 1.229 57.011 55.803 -0.035 0.000 0.877 385 Q CB 0.256 28.974 28.738 -0.033 0.000 0.963 385 Q HN 0.177 nan 8.270 nan 0.000 0.472 386 K N 0.000 120.395 120.400 -0.008 0.000 2.243 386 K HA -0.049 4.267 4.320 -0.007 0.000 0.201 386 K C 1.632 178.292 176.600 0.100 0.000 1.051 386 K CA 0.579 56.896 56.287 0.050 0.000 0.970 386 K CB 0.321 32.868 32.500 0.079 0.000 0.755 386 K HN 0.057 nan 8.250 nan 0.000 0.465 387 E N 0.662 120.923 120.200 0.102 0.000 2.150 387 E HA -0.132 4.214 4.350 -0.007 0.000 0.193 387 E C 1.892 178.539 176.600 0.077 0.000 0.985 387 E CA 0.814 57.295 56.400 0.136 0.000 0.814 387 E CB 0.179 29.968 29.700 0.148 0.000 0.752 387 E HN 0.368 nan 8.360 nan 0.000 0.466 388 L N -0.004 121.245 121.223 0.043 0.000 2.265 388 L HA 0.020 4.356 4.340 -0.007 0.000 0.195 388 L C 2.466 179.350 176.870 0.023 0.000 1.083 388 L CA 0.496 55.352 54.840 0.025 0.000 0.798 388 L CB -0.085 41.978 42.059 0.008 0.000 0.989 388 L HN 0.013 nan 8.230 nan 0.000 0.472 389 E N -0.162 120.049 120.200 0.019 0.000 2.427 389 E HA -0.132 4.213 4.350 -0.007 0.000 0.196 389 E C 0.706 177.318 176.600 0.019 0.000 1.028 389 E CA 0.165 56.574 56.400 0.015 0.000 0.864 389 E CB 0.548 30.253 29.700 0.008 0.000 0.813 389 E HN 0.242 nan 8.360 nan 0.000 0.514 390 Q N 0.321 120.138 119.800 0.030 0.000 2.297 390 Q HA 0.213 4.549 4.340 -0.007 0.000 0.269 390 Q C -1.360 174.665 176.000 0.041 0.000 1.051 390 Q CA -0.604 55.216 55.803 0.030 0.000 0.869 390 Q CB 1.792 30.551 28.738 0.035 0.000 1.346 390 Q HN -0.027 nan 8.270 nan 0.000 0.457 391 E N 1.430 121.651 120.200 0.035 0.000 2.102 391 E HA 0.229 4.575 4.350 -0.007 0.000 0.263 391 E C -1.305 175.324 176.600 0.048 0.000 0.894 391 E CA -0.536 55.897 56.400 0.055 0.000 0.746 391 E CB 0.813 30.546 29.700 0.055 0.000 1.129 391 E HN 0.745 nan 8.360 nan 0.000 0.416 392 C N 7.176 126.513 119.300 0.061 0.000 2.633 392 C HA 0.194 4.650 4.460 -0.007 0.000 0.415 392 C C -1.881 173.119 174.990 0.017 0.000 1.393 392 C CA -1.411 57.590 59.018 -0.028 0.000 1.700 392 C CB -0.409 27.286 27.740 -0.076 0.000 2.541 392 C HN 0.543 nan 8.230 nan 0.000 0.603 393 P HA 0.085 nan 4.420 nan 0.000 0.271 393 P C -0.761 176.493 177.300 -0.076 0.000 1.220 393 P CA 0.383 63.479 63.100 -0.007 0.000 0.768 393 P CB 0.338 32.009 31.700 -0.049 0.000 0.848 394 Y N -0.038 120.305 120.300 0.072 0.000 2.445 394 Y HA 0.160 4.706 4.550 -0.008 0.000 0.247 394 Y C 1.189 177.177 175.900 0.146 0.000 1.129 394 Y CA 0.011 58.173 58.100 0.102 0.000 1.251 394 Y CB 0.346 38.886 38.460 0.134 0.000 1.176 394 Y HN 0.475 nan 8.280 nan 0.000 0.522 395 H N -0.913 118.264 119.070 0.179 0.000 2.492 395 H HA 0.225 4.776 4.556 -0.008 0.000 0.345 395 H C 1.397 176.785 175.328 0.100 0.000 1.136 395 H CA 0.015 56.156 56.048 0.155 0.000 1.202 395 H CB 1.611 31.462 29.762 0.148 0.000 1.524 395 H HN 0.063 nan 8.280 nan 0.000 0.506 396 S N 3.842 119.467 115.700 -0.125 0.000 2.374 396 S HA -0.301 4.165 4.470 -0.007 0.000 0.227 396 S C 1.846 176.529 174.600 0.137 0.000 1.037 396 S CA 1.735 59.917 58.200 -0.030 0.000 1.024 396 S CB -0.355 62.762 63.200 -0.139 0.000 0.861 396 S HN 0.826 nan 8.310 nan 0.000 0.456 397 K N 0.439 121.073 120.400 0.391 0.000 2.360 397 K HA -0.093 4.223 4.320 -0.007 0.000 0.201 397 K C 0.979 177.695 176.600 0.194 0.000 1.046 397 K CA 1.693 58.157 56.287 0.295 0.000 0.940 397 K CB -0.300 32.386 32.500 0.309 0.000 0.748 397 K HN 0.296 nan 8.250 nan 0.000 0.465 398 D N 0.965 121.484 120.400 0.198 0.000 2.354 398 D HA 0.037 4.673 4.640 -0.007 0.000 0.209 398 D C -0.176 176.184 176.300 0.100 0.000 1.015 398 D CA 0.137 54.216 54.000 0.131 0.000 0.867 398 D CB 0.403 41.285 40.800 0.137 0.000 0.933 398 D HN -0.022 nan 8.370 nan 0.000 0.520 399 V N 3.029 122.998 119.914 0.091 0.000 2.450 399 V HA -0.014 4.101 4.120 -0.007 0.000 0.281 399 V C 0.579 176.800 176.094 0.213 0.000 1.019 399 V CA 0.073 62.423 62.300 0.083 0.000 1.062 399 V CB 0.284 32.118 31.823 0.019 0.000 0.979 399 V HN -0.104 nan 8.190 nan 0.000 0.477 400 K N 3.518 124.048 120.400 0.217 0.000 2.123 400 K HA 0.721 5.037 4.320 -0.007 0.000 0.248 400 K C 0.254 177.058 176.600 0.340 0.000 0.969 400 K CA -0.724 55.693 56.287 0.216 0.000 0.882 400 K CB 1.310 33.880 32.500 0.115 0.000 1.080 400 K HN 0.691 nan 8.250 nan 0.000 0.441 401 A N 2.801 125.673 122.820 0.088 0.000 2.561 401 A HA 0.123 4.439 4.320 -0.007 0.000 0.234 401 A C -1.241 176.516 177.584 0.289 0.000 1.055 401 A CA -0.457 51.666 52.037 0.143 0.000 0.756 401 A CB -0.408 18.486 19.000 -0.178 0.000 0.986 401 A HN 0.533 nan 8.150 nan 0.000 0.505 402 P HA -0.005 nan 4.420 nan 0.000 0.245 402 P C -0.459 176.816 177.300 -0.041 0.000 1.212 402 P CA 0.335 63.428 63.100 -0.013 0.000 0.774 402 P CB 0.060 31.638 31.700 -0.203 0.000 0.999 403 W N 1.695 123.053 121.300 0.098 0.000 2.315 403 W HA 0.317 4.972 4.660 -0.008 0.000 0.316 403 W C 0.817 177.184 176.519 -0.255 0.000 1.211 403 W CA -0.361 56.935 57.345 -0.082 0.000 1.201 403 W CB 0.863 30.288 29.460 -0.060 0.000 1.184 403 W HN -0.272 nan 8.180 nan 0.000 0.544 404 K N 1.033 121.220 120.400 -0.355 0.000 2.221 404 K HA 0.565 4.880 4.320 -0.007 0.000 0.243 404 K C -0.339 175.946 176.600 -0.526 0.000 0.968 404 K CA -1.029 54.879 56.287 -0.630 0.000 0.846 404 K CB 1.945 33.880 32.500 -0.942 0.000 1.141 404 K HN 0.309 nan 8.250 nan 0.000 0.434 405 T N -0.297 114.091 114.554 -0.277 0.000 2.823 405 T HA 0.552 4.898 4.350 -0.007 0.000 0.279 405 T C -0.650 174.059 174.700 0.015 0.000 0.998 405 T CA -0.663 61.362 62.100 -0.125 0.000 0.994 405 T CB 1.049 69.824 68.868 -0.156 0.000 0.960 405 T HN 0.599 nan 8.240 nan 0.000 0.448 406 A N 4.854 127.584 122.820 -0.150 0.000 2.401 406 A HA 0.705 5.021 4.320 -0.007 0.000 0.259 406 A C 0.206 177.617 177.584 -0.288 0.000 1.103 406 A CA -0.641 51.200 52.037 -0.327 0.000 0.789 406 A CB -0.372 17.942 19.000 -1.144 0.000 1.035 406 A HN 1.098 nan 8.150 nan 0.000 0.491 407 I N -0.420 120.053 120.570 -0.161 0.000 2.994 407 I HA 0.747 4.913 4.170 -0.007 0.000 0.306 407 I C -2.888 173.128 176.117 -0.169 0.000 1.195 407 I CA -2.778 58.427 61.300 -0.158 0.000 1.001 407 I CB 2.707 40.665 38.000 -0.069 0.000 1.244 407 I HN 0.376 nan 8.210 nan 0.000 0.437 408 P HA 0.409 nan 4.420 nan 0.000 0.278 408 P C -2.487 174.625 177.300 -0.312 0.000 1.266 408 P CA -1.896 61.042 63.100 -0.271 0.000 0.807 408 P CB 0.379 31.914 31.700 -0.276 0.000 1.094 409 P HA -0.079 nan 4.420 nan 0.000 0.233 409 P C 0.931 178.200 177.300 -0.053 0.000 1.167 409 P CA 1.370 64.343 63.100 -0.212 0.000 0.770 409 P CB -0.542 30.892 31.700 -0.445 0.000 0.837 410 H N -1.838 117.117 119.070 -0.193 0.000 2.505 410 H HA 0.364 4.916 4.556 -0.007 0.000 0.289 410 H C 0.806 176.145 175.328 0.018 0.000 1.052 410 H CA 0.020 56.047 56.048 -0.035 0.000 1.156 410 H CB 0.056 29.813 29.762 -0.008 0.000 1.507 410 H HN 0.081 nan 8.280 nan 0.000 0.548 411 K N -0.040 120.176 120.400 -0.306 0.000 2.548 411 K HA 0.497 4.812 4.320 -0.007 0.000 0.209 411 K C -0.140 176.375 176.600 -0.143 0.000 1.420 411 K CA 0.549 56.694 56.287 -0.237 0.000 0.985 411 K CB 1.608 33.882 32.500 -0.378 0.000 1.249 411 K HN 0.272 nan 8.250 nan 0.000 0.557 412 A N 1.037 123.701 122.820 -0.260 0.000 2.452 412 A HA 0.574 4.889 4.320 -0.007 0.000 0.294 412 A C -1.750 175.375 177.584 -0.764 0.000 1.010 412 A CA -0.739 50.944 52.037 -0.589 0.000 0.613 412 A CB 1.166 19.972 19.000 -0.324 0.000 1.363 412 A HN 0.041 nan 8.150 nan 0.000 0.463 413 R N 0.189 120.112 120.500 -0.961 0.000 2.879 413 R HA 0.513 4.849 4.340 -0.007 0.000 0.291 413 R C -2.221 173.861 176.300 -0.364 0.000 1.246 413 R CA -0.228 55.523 56.100 -0.581 0.000 1.083 413 R CB 1.047 31.176 30.300 -0.286 0.000 1.274 413 R HN 1.537 nan 8.270 nan 0.000 0.393 414 Y N 1.188 121.291 120.300 -0.329 0.000 2.677 414 Y HA 0.469 5.015 4.550 -0.007 0.000 0.334 414 Y C -1.513 174.230 175.900 -0.261 0.000 1.196 414 Y CA -1.300 56.538 58.100 -0.436 0.000 1.059 414 Y CB 1.020 38.899 38.460 -0.968 0.000 1.315 414 Y HN 0.230 nan 8.280 nan 0.000 0.455 415 L N 2.696 123.866 121.223 -0.089 0.000 2.439 415 L HA 0.541 4.876 4.340 -0.007 0.000 0.261 415 L C -0.846 176.263 176.870 0.398 0.000 1.153 415 L CA -0.782 54.045 54.840 -0.022 0.000 0.808 415 L CB 1.107 42.916 42.059 -0.418 0.000 1.126 415 L HN 0.942 nan 8.230 nan 0.000 0.460 416 Y N 0.913 121.505 120.300 0.487 0.000 2.661 416 Y HA 0.515 5.060 4.550 -0.007 0.000 0.339 416 Y C -1.579 174.496 175.900 0.292 0.000 1.186 416 Y CA -1.497 56.892 58.100 0.481 0.000 1.137 416 Y CB 0.802 39.456 38.460 0.324 0.000 1.354 416 Y HN 0.358 nan 8.280 nan 0.000 0.469 417 I N 4.147 124.769 120.570 0.088 0.000 2.382 417 I HA 0.544 4.709 4.170 -0.007 0.000 0.286 417 I C -1.296 174.963 176.117 0.237 0.000 1.002 417 I CA -0.319 60.919 61.300 -0.104 0.000 1.135 417 I CB 0.809 38.527 38.000 -0.471 0.000 1.288 417 I HN 0.760 nan 8.210 nan 0.000 0.448 418 D N 4.486 125.018 120.400 0.220 0.000 2.385 418 D HA 0.359 4.994 4.640 -0.007 0.000 0.254 418 D C 1.060 177.154 176.300 -0.342 0.000 1.053 418 D CA -0.595 53.491 54.000 0.142 0.000 0.992 418 D CB 1.082 42.015 40.800 0.221 0.000 1.145 418 D HN 0.584 nan 8.370 nan 0.000 0.523 419 G N -0.588 107.680 108.800 -0.887 0.000 2.708 419 G HA2 -0.112 3.844 3.960 -0.007 0.000 0.210 419 G HA3 -0.112 3.844 3.960 -0.007 0.000 0.210 419 G C 0.543 175.202 174.900 -0.401 0.000 1.141 419 G CA 0.223 44.676 45.100 -1.079 0.000 0.788 419 G HN 0.326 nan 8.290 nan 0.000 0.531 420 K N 0.028 120.295 120.400 -0.222 0.000 2.098 420 K HA 0.334 4.650 4.320 -0.007 0.000 0.244 420 K C -0.176 176.378 176.600 -0.078 0.000 1.014 420 K CA -0.683 55.543 56.287 -0.101 0.000 0.917 420 K CB 1.083 33.569 32.500 -0.023 0.000 1.072 420 K HN 0.041 nan 8.250 nan 0.000 0.477 421 E N 0.820 120.989 120.200 -0.051 0.000 2.383 421 E HA -0.061 4.285 4.350 -0.007 0.000 0.264 421 E C -1.179 175.402 176.600 -0.032 0.000 1.050 421 E CA -0.071 56.309 56.400 -0.033 0.000 0.896 421 E CB 0.310 29.990 29.700 -0.034 0.000 0.982 421 E HN 0.314 nan 8.360 nan 0.000 0.424 422 Y N 4.339 124.564 120.300 -0.125 0.000 2.717 422 Y HA 0.057 4.603 4.550 -0.008 0.000 0.330 422 Y C -0.492 175.274 175.900 -0.223 0.000 1.217 422 Y CA 0.445 58.449 58.100 -0.160 0.000 1.506 422 Y CB 0.425 38.809 38.460 -0.126 0.000 1.268 422 Y HN 0.356 nan 8.280 nan 0.000 0.561 423 R N 5.252 125.166 120.500 -0.977 0.000 2.575 423 R HA 0.228 4.564 4.340 -0.007 0.000 0.293 423 R C -1.566 173.892 176.300 -1.404 0.000 0.983 423 R CA -0.993 54.454 56.100 -1.088 0.000 0.887 423 R CB 1.360 30.961 30.300 -1.165 0.000 1.184 423 R HN 0.812 nan 8.270 nan 0.000 0.445 424 N N 2.539 120.630 118.700 -1.015 0.000 2.626 424 N HA 0.309 5.045 4.740 -0.007 0.000 0.249 424 N C -1.258 173.962 175.510 -0.483 0.000 1.021 424 N CA -0.340 52.311 53.050 -0.666 0.000 0.886 424 N CB 0.512 38.870 38.487 -0.215 0.000 1.149 424 N HN 0.224 nan 8.380 nan 0.000 0.517 425 F N 2.293 122.118 119.950 -0.208 0.000 2.439 425 F HA 0.236 4.759 4.527 -0.008 0.000 0.356 425 F C 1.432 177.205 175.800 -0.045 0.000 1.161 425 F CA -0.390 57.513 58.000 -0.162 0.000 1.151 425 F CB 1.093 39.939 39.000 -0.257 0.000 1.222 425 F HN 0.465 nan 8.300 nan 0.000 0.558 426 Q N 0.812 120.727 119.800 0.193 0.000 2.471 426 Q HA 0.104 4.440 4.340 -0.007 0.000 0.241 426 Q C 0.867 176.997 176.000 0.217 0.000 0.886 426 Q CA 0.675 56.636 55.803 0.263 0.000 0.953 426 Q CB 0.612 29.468 28.738 0.196 0.000 1.108 426 Q HN 0.656 nan 8.270 nan 0.000 0.575 427 T N -2.978 111.667 114.554 0.153 0.000 2.930 427 T HA 0.329 4.674 4.350 -0.007 0.000 0.290 427 T C 0.826 175.579 174.700 0.088 0.000 1.052 427 T CA -0.698 61.467 62.100 0.108 0.000 1.017 427 T CB 2.363 71.280 68.868 0.082 0.000 1.137 427 T HN 0.025 nan 8.240 nan 0.000 0.511 428 E N 0.258 120.489 120.200 0.052 0.000 2.219 428 E HA -0.204 4.142 4.350 -0.007 0.000 0.198 428 E C 1.979 178.614 176.600 0.059 0.000 0.998 428 E CA 1.377 57.794 56.400 0.027 0.000 0.818 428 E CB -0.374 29.332 29.700 0.010 0.000 0.741 428 E HN 0.765 nan 8.360 nan 0.000 0.477 429 A N 0.911 123.772 122.820 0.069 0.000 1.930 429 A HA -0.125 4.190 4.320 -0.007 0.000 0.215 429 A C 1.777 179.419 177.584 0.096 0.000 1.176 429 A CA 1.166 53.247 52.037 0.073 0.000 0.632 429 A CB -0.168 18.868 19.000 0.059 0.000 0.819 429 A HN 0.195 nan 8.150 nan 0.000 0.445 430 D N 0.454 120.927 120.400 0.121 0.000 2.104 430 D HA -0.157 4.479 4.640 -0.007 0.000 0.194 430 D C 1.913 178.387 176.300 0.290 0.000 0.994 430 D CA 1.290 55.396 54.000 0.177 0.000 0.830 430 D CB -0.297 40.621 40.800 0.196 0.000 0.959 430 D HN 0.489 nan 8.370 nan 0.000 0.452 431 I N 0.726 121.417 120.570 0.200 0.000 2.113 431 I HA -0.254 3.911 4.170 -0.007 0.000 0.238 431 I C 2.587 178.758 176.117 0.089 0.000 1.070 431 I CA 0.781 62.054 61.300 -0.046 0.000 1.332 431 I CB -0.366 37.571 38.000 -0.105 0.000 1.044 431 I HN 0.008 nan 8.210 nan 0.000 0.402 432 L N 0.430 121.724 121.223 0.119 0.000 2.043 432 L HA -0.278 4.058 4.340 -0.007 0.000 0.212 432 L C 2.588 179.520 176.870 0.102 0.000 1.075 432 L CA 1.545 56.456 54.840 0.118 0.000 0.752 432 L CB -0.710 41.409 42.059 0.101 0.000 0.891 432 L HN 0.383 nan 8.230 nan 0.000 0.432 433 E N 0.362 120.623 120.200 0.102 0.000 2.021 433 E HA -0.303 4.042 4.350 -0.007 0.000 0.200 433 E C 2.195 178.855 176.600 0.100 0.000 1.015 433 E CA 1.629 58.082 56.400 0.087 0.000 0.824 433 E CB -0.092 29.656 29.700 0.079 0.000 0.762 433 E HN 0.466 nan 8.360 nan 0.000 0.454 434 A N 0.662 123.572 122.820 0.150 0.000 1.978 434 A HA -0.170 4.145 4.320 -0.007 0.000 0.220 434 A C 2.055 179.745 177.584 0.177 0.000 1.170 434 A CA 1.101 53.244 52.037 0.177 0.000 0.636 434 A CB -0.404 18.771 19.000 0.291 0.000 0.810 434 A HN 0.296 nan 8.150 nan 0.000 0.448 435 L N -0.207 121.112 121.223 0.160 0.000 2.156 435 L HA -0.063 4.273 4.340 -0.007 0.000 0.208 435 L C 2.121 179.027 176.870 0.060 0.000 1.095 435 L CA 1.996 56.901 54.840 0.109 0.000 0.770 435 L CB -1.630 40.472 42.059 0.071 0.000 0.914 435 L HN 0.559 nan 8.230 nan 0.000 0.439 436 N N 0.180 118.917 118.700 0.060 0.000 2.251 436 N HA -0.078 4.658 4.740 -0.007 0.000 0.181 436 N C 0.748 176.279 175.510 0.035 0.000 1.019 436 N CA 0.743 53.816 53.050 0.039 0.000 0.862 436 N CB 0.122 38.632 38.487 0.038 0.000 0.992 436 N HN 0.260 nan 8.380 nan 0.000 0.429 437 N N 1.350 120.077 118.700 0.044 0.000 3.209 437 N HA -0.001 4.734 4.740 -0.007 0.000 0.309 437 N C -0.956 174.578 175.510 0.040 0.000 1.384 437 N CA -0.136 52.934 53.050 0.033 0.000 1.173 437 N CB -0.259 38.244 38.487 0.027 0.000 1.460 437 N HN 0.212 nan 8.380 nan 0.000 0.534 438 N N 2.678 121.403 118.700 0.042 0.000 2.405 438 N HA -0.021 4.715 4.740 -0.007 0.000 0.260 438 N C -0.657 174.870 175.510 0.029 0.000 1.152 438 N CA -0.075 53.005 53.050 0.049 0.000 0.948 438 N CB 0.477 38.988 38.487 0.041 0.000 1.111 438 N HN 0.325 nan 8.380 nan 0.000 0.485 439 D N 2.880 123.296 120.400 0.027 0.000 2.332 439 D HA 0.199 4.835 4.640 -0.007 0.000 0.252 439 D C -0.109 176.195 176.300 0.008 0.000 1.050 439 D CA -0.533 53.471 54.000 0.006 0.000 0.970 439 D CB 1.162 41.954 40.800 -0.013 0.000 1.141 439 D HN 0.186 nan 8.370 nan 0.000 0.485 440 L N 0.324 121.549 121.223 0.003 0.000 2.357 440 L HA 0.323 4.659 4.340 -0.007 0.000 0.273 440 L C -2.153 174.707 176.870 -0.017 0.000 1.080 440 L CA -1.606 53.237 54.840 0.005 0.000 0.803 440 L CB 0.857 42.929 42.059 0.021 0.000 1.174 440 L HN 0.223 nan 8.230 nan 0.000 0.443 441 P HA 0.120 nan 4.420 nan 0.000 0.268 441 P C -0.838 176.392 177.300 -0.116 0.000 1.204 441 P CA 0.076 63.089 63.100 -0.145 0.000 0.768 441 P CB 0.358 31.981 31.700 -0.128 0.000 0.842 442 N N 1.741 120.322 118.700 -0.200 0.000 2.701 442 N HA 0.260 4.996 4.740 -0.007 0.000 0.258 442 N C -0.160 175.294 175.510 -0.092 0.000 1.262 442 N CA -0.296 52.733 53.050 -0.036 0.000 0.780 442 N CB 0.155 38.770 38.487 0.213 0.000 1.380 442 N HN 0.074 nan 8.380 nan 0.000 0.548 443 F N 0.785 120.767 119.950 0.053 0.000 2.502 443 F HA -0.019 4.504 4.527 -0.007 0.000 0.298 443 F C 2.138 177.946 175.800 0.014 0.000 1.111 443 F CA 0.708 58.725 58.000 0.029 0.000 1.445 443 F CB 0.212 39.222 39.000 0.017 0.000 1.081 443 F HN 0.553 nan 8.300 nan 0.000 0.558 444 Q N -0.618 119.255 119.800 0.122 0.000 2.008 444 Q HA -0.103 4.233 4.340 -0.007 0.000 0.196 444 Q C 2.056 178.041 176.000 -0.025 0.000 0.973 444 Q CA 1.296 57.098 55.803 -0.002 0.000 0.826 444 Q CB -0.430 28.234 28.738 -0.123 0.000 0.894 444 Q HN 0.262 nan 8.270 nan 0.000 0.439 445 F N 1.294 121.251 119.950 0.011 0.000 2.063 445 F HA -0.289 4.234 4.527 -0.007 0.000 0.298 445 F C 2.590 178.373 175.800 -0.028 0.000 1.109 445 F CA 1.647 59.639 58.000 -0.015 0.000 1.212 445 F CB -1.089 37.894 39.000 -0.030 0.000 0.973 445 F HN 0.064 nan 8.300 nan 0.000 0.480 446 T N -0.058 114.592 114.554 0.161 0.000 2.635 446 T HA -0.257 4.089 4.350 -0.007 0.000 0.267 446 T C 2.167 176.891 174.700 0.041 0.000 1.040 446 T CA 1.642 63.776 62.100 0.056 0.000 1.156 446 T CB -0.261 68.608 68.868 0.002 0.000 0.863 446 T HN -0.020 nan 8.240 nan 0.000 0.430 447 K N 1.168 121.610 120.400 0.069 0.000 2.044 447 K HA -0.164 4.152 4.320 -0.007 0.000 0.210 447 K C 1.886 178.496 176.600 0.016 0.000 1.049 447 K CA 1.760 58.076 56.287 0.048 0.000 0.927 447 K CB -0.738 31.802 32.500 0.067 0.000 0.713 447 K HN 0.326 nan 8.250 nan 0.000 0.443 448 D N 0.224 120.643 120.400 0.031 0.000 2.092 448 D HA -0.163 4.472 4.640 -0.007 0.000 0.193 448 D C 1.832 178.130 176.300 -0.002 0.000 0.994 448 D CA 1.758 55.773 54.000 0.024 0.000 0.828 448 D CB -0.442 40.395 40.800 0.062 0.000 0.963 448 D HN 0.294 nan 8.370 nan 0.000 0.450 449 A N 0.619 123.442 122.820 0.005 0.000 1.917 449 A HA -0.203 4.113 4.320 -0.007 0.000 0.219 449 A C 2.231 179.730 177.584 -0.142 0.000 1.182 449 A CA 1.304 53.312 52.037 -0.049 0.000 0.633 449 A CB -0.692 18.284 19.000 -0.039 0.000 0.819 449 A HN 0.127 nan 8.150 nan 0.000 0.448 450 I N -0.162 120.298 120.570 -0.182 0.000 2.179 450 I HA -0.195 3.970 4.170 -0.007 0.000 0.242 450 I C 2.357 178.282 176.117 -0.319 0.000 1.088 450 I CA 1.642 62.717 61.300 -0.375 0.000 1.357 450 I CB -0.426 37.386 38.000 -0.313 0.000 1.051 450 I HN 0.270 nan 8.210 nan 0.000 0.409 451 K N -0.016 120.295 120.400 -0.149 0.000 2.211 451 K HA -0.137 4.179 4.320 -0.007 0.000 0.203 451 K C 2.172 178.729 176.600 -0.071 0.000 1.050 451 K CA 1.048 57.286 56.287 -0.082 0.000 0.945 451 K CB -0.158 32.325 32.500 -0.027 0.000 0.732 451 K HN 0.136 nan 8.250 nan 0.000 0.451 452 I N 1.396 121.919 120.570 -0.077 0.000 2.226 452 I HA -0.196 3.969 4.170 -0.007 0.000 0.245 452 I C 0.481 176.557 176.117 -0.068 0.000 1.100 452 I CA 0.691 61.958 61.300 -0.055 0.000 1.374 452 I CB -0.093 37.880 38.000 -0.044 0.000 1.057 452 I HN -0.001 nan 8.210 nan 0.000 0.413 453 I N 0.532 121.027 120.570 -0.126 0.000 2.598 453 I HA 0.174 4.340 4.170 -0.007 0.000 0.284 453 I C 0.528 176.607 176.117 -0.063 0.000 1.140 453 I CA 0.810 62.040 61.300 -0.118 0.000 1.420 453 I CB -0.343 37.520 38.000 -0.229 0.000 1.387 453 I HN 0.175 nan 8.210 nan 0.000 0.553 461 R N 3.045 123.551 120.500 0.010 0.000 2.280 461 R HA 0.124 4.459 4.340 -0.007 0.000 0.195 461 R C 1.060 177.317 176.300 -0.072 0.000 0.935 461 R CA 1.079 57.160 56.100 -0.032 0.000 1.033 461 R CB -0.990 29.288 30.300 -0.036 0.000 0.964 461 R HN 0.891 nan 8.270 nan 0.000 0.489 462 E N 2.265 122.473 120.200 0.014 0.000 2.331 462 E HA -0.221 4.125 4.350 -0.007 0.000 0.199 462 E C 1.136 177.766 176.600 0.049 0.000 1.008 462 E CA 1.223 57.678 56.400 0.092 0.000 0.843 462 E CB -0.513 29.291 29.700 0.174 0.000 0.761 462 E HN 0.557 nan 8.360 nan 0.000 0.507 463 N N 2.188 120.893 118.700 0.008 0.000 2.348 463 N HA -0.250 4.486 4.740 -0.007 0.000 0.185 463 N C 1.409 176.909 175.510 -0.017 0.000 1.019 463 N CA 1.509 54.568 53.050 0.015 0.000 0.880 463 N CB -0.507 37.985 38.487 0.009 0.000 0.965 463 N HN 0.132 nan 8.380 nan 0.000 0.437 464 N N -0.208 118.394 118.700 -0.164 0.000 2.430 464 N HA -0.084 4.651 4.740 -0.007 0.000 0.186 464 N C 0.673 176.016 175.510 -0.280 0.000 1.032 464 N CA 1.104 53.974 53.050 -0.299 0.000 0.893 464 N CB -0.210 37.907 38.487 -0.617 0.000 0.957 464 N HN 0.404 nan 8.380 nan 0.000 0.442 465 F N -1.518 118.512 119.950 0.132 0.000 2.712 465 F HA 0.255 4.778 4.527 -0.007 0.000 0.297 465 F C 1.720 177.577 175.800 0.094 0.000 1.114 465 F CA -0.632 57.436 58.000 0.113 0.000 1.305 465 F CB 0.253 39.299 39.000 0.077 0.000 1.086 465 F HN -0.114 nan 8.300 nan 0.000 0.599 466 D N 1.336 121.868 120.400 0.220 0.000 2.133 466 D HA -0.223 4.413 4.640 -0.007 0.000 0.192 466 D C 2.293 178.670 176.300 0.127 0.000 1.001 466 D CA 1.707 55.791 54.000 0.141 0.000 0.844 466 D CB -0.295 40.556 40.800 0.085 0.000 0.944 466 D HN 0.280 nan 8.370 nan 0.000 0.447 467 A N 0.402 123.303 122.820 0.135 0.000 1.968 467 A HA -0.131 4.185 4.320 -0.007 0.000 0.217 467 A C 2.106 179.803 177.584 0.188 0.000 1.169 467 A CA 1.299 53.407 52.037 0.118 0.000 0.638 467 A CB -0.261 18.795 19.000 0.093 0.000 0.812 467 A HN 0.062 nan 8.150 nan 0.000 0.446 468 E N 0.217 120.567 120.200 0.250 0.000 2.028 468 E HA -0.061 4.285 4.350 -0.007 0.000 0.190 468 E C 1.952 178.637 176.600 0.143 0.000 0.984 468 E CA 0.997 57.522 56.400 0.208 0.000 0.800 468 E CB -0.386 29.462 29.700 0.246 0.000 0.758 468 E HN 0.578 nan 8.360 nan 0.000 0.448 469 L N 0.429 121.744 121.223 0.153 0.000 2.021 469 L HA -0.291 4.044 4.340 -0.007 0.000 0.215 469 L C 2.461 179.394 176.870 0.104 0.000 1.074 469 L CA 1.380 56.287 54.840 0.111 0.000 0.760 469 L CB -0.748 41.375 42.059 0.107 0.000 0.889 469 L HN 0.172 nan 8.230 nan 0.000 0.433 470 A N 0.029 122.914 122.820 0.107 0.000 1.892 470 A HA -0.205 4.111 4.320 -0.007 0.000 0.218 470 A C 2.254 179.906 177.584 0.114 0.000 1.188 470 A CA 1.859 53.958 52.037 0.103 0.000 0.631 470 A CB -0.738 18.313 19.000 0.085 0.000 0.822 470 A HN 0.393 nan 8.150 nan 0.000 0.447 471 L N -0.903 120.385 121.223 0.107 0.000 2.179 471 L HA -0.020 4.316 4.340 -0.007 0.000 0.208 471 L C 2.352 179.240 176.870 0.030 0.000 1.096 471 L CA 0.643 55.536 54.840 0.089 0.000 0.779 471 L CB -0.288 41.854 42.059 0.139 0.000 0.922 471 L HN 0.366 nan 8.230 nan 0.000 0.443 472 I N -0.325 120.272 120.570 0.044 0.000 2.315 472 I HA -0.259 3.907 4.170 -0.007 0.000 0.248 472 I C 1.952 178.069 176.117 0.000 0.000 1.117 472 I CA 0.954 62.272 61.300 0.030 0.000 1.404 472 I CB -0.378 37.685 38.000 0.106 0.000 1.071 472 I HN 0.241 nan 8.210 nan 0.000 0.419 473 D N 0.971 121.399 120.400 0.048 0.000 2.123 473 D HA -0.182 4.453 4.640 -0.007 0.000 0.196 473 D C 2.233 178.484 176.300 -0.081 0.000 0.992 473 D CA 1.125 55.159 54.000 0.057 0.000 0.833 473 D CB -0.264 40.639 40.800 0.172 0.000 0.954 473 D HN 0.285 nan 8.370 nan 0.000 0.455 474 L N 0.391 121.581 121.223 -0.056 0.000 2.131 474 L HA -0.151 4.185 4.340 -0.007 0.000 0.210 474 L C 2.152 178.963 176.870 -0.097 0.000 1.092 474 L CA 1.084 55.832 54.840 -0.153 0.000 0.759 474 L CB -0.146 41.935 42.059 0.036 0.000 0.903 474 L HN -0.041 nan 8.230 nan 0.000 0.435 475 A N -0.751 121.948 122.820 -0.201 0.000 1.872 475 A HA -0.123 4.193 4.320 -0.007 0.000 0.214 475 A C 2.148 179.542 177.584 -0.317 0.000 1.187 475 A CA 1.435 53.216 52.037 -0.428 0.000 0.614 475 A CB -0.721 17.673 19.000 -1.010 0.000 0.826 475 A HN 0.259 nan 8.150 nan 0.000 0.442 476 V N -0.773 119.028 119.914 -0.189 0.000 2.332 476 V HA -0.291 3.825 4.120 -0.007 0.000 0.248 476 V C 2.335 178.395 176.094 -0.056 0.000 1.055 476 V CA 2.241 64.510 62.300 -0.051 0.000 1.038 476 V CB -1.144 30.694 31.823 0.024 0.000 0.651 476 V HN 0.639 nan 8.190 nan 0.000 0.450 477 F N 0.661 120.415 119.950 -0.327 0.000 2.161 477 F HA -0.215 4.308 4.527 -0.007 0.000 0.300 477 F C 2.330 177.823 175.800 -0.513 0.000 1.089 477 F CA 1.925 59.639 58.000 -0.478 0.000 1.282 477 F CB -0.356 38.009 39.000 -1.057 0.000 1.010 477 F HN 0.289 nan 8.300 nan 0.000 0.485 478 H N -0.553 118.206 119.070 -0.517 0.000 2.539 478 H HA 0.136 4.688 4.556 -0.007 0.000 0.267 478 H C 1.269 176.483 175.328 -0.191 0.000 0.982 478 H CA 0.442 56.048 56.048 -0.736 0.000 1.146 478 H CB 0.113 29.542 29.762 -0.555 0.000 1.382 478 H HN 0.365 nan 8.280 nan 0.000 0.577 479 K N 1.175 121.557 120.400 -0.030 0.000 2.358 479 K HA 0.061 4.377 4.320 -0.007 0.000 0.200 479 K C 0.431 177.085 176.600 0.091 0.000 1.030 479 K CA -0.141 56.205 56.287 0.098 0.000 1.097 479 K CB 0.804 33.365 32.500 0.102 0.000 0.862 479 K HN 0.058 nan 8.250 nan 0.000 0.534 480 S N 0.129 115.846 115.700 0.029 0.000 2.565 480 S HA 0.001 4.467 4.470 -0.007 0.000 0.276 480 S C 1.333 175.997 174.600 0.107 0.000 1.326 480 S CA -0.319 57.916 58.200 0.059 0.000 1.045 480 S CB 1.402 64.668 63.200 0.110 0.000 0.918 480 S HN 0.258 nan 8.310 nan 0.000 0.505 481 T N 0.822 115.429 114.554 0.089 0.000 2.915 481 T HA -0.032 4.313 4.350 -0.007 0.000 0.269 481 T C 1.608 176.386 174.700 0.129 0.000 1.071 481 T CA 0.722 62.911 62.100 0.148 0.000 1.132 481 T CB -0.709 68.216 68.868 0.095 0.000 0.878 481 T HN 0.640 nan 8.240 nan 0.000 0.479 482 I N -0.065 120.532 120.570 0.045 0.000 2.202 482 I HA -0.014 4.152 4.170 -0.007 0.000 0.242 482 I C 2.262 178.412 176.117 0.055 0.000 1.091 482 I CA 1.571 62.906 61.300 0.058 0.000 1.368 482 I CB -0.522 37.535 38.000 0.096 0.000 1.058 482 I HN 0.209 nan 8.210 nan 0.000 0.410 483 F N 2.173 122.050 119.950 -0.120 0.000 2.095 483 F HA -0.264 4.259 4.527 -0.007 0.000 0.298 483 F C 2.423 178.107 175.800 -0.194 0.000 1.104 483 F CA 1.844 59.677 58.000 -0.279 0.000 1.232 483 F CB -0.255 38.343 39.000 -0.670 0.000 0.987 483 F HN -0.164 nan 8.300 nan 0.000 0.475 484 K N 0.087 120.385 120.400 -0.170 0.000 2.209 484 K HA -0.168 4.147 4.320 -0.007 0.000 0.204 484 K C 2.219 178.289 176.600 -0.884 0.000 1.048 484 K CA 0.861 56.856 56.287 -0.487 0.000 0.940 484 K CB -0.129 32.278 32.500 -0.155 0.000 0.729 484 K HN 0.113 nan 8.250 nan 0.000 0.451 485 K N 0.152 120.237 120.400 -0.525 0.000 2.025 485 K HA -0.166 4.149 4.320 -0.007 0.000 0.207 485 K C 2.077 178.443 176.600 -0.391 0.000 1.049 485 K CA 1.333 57.358 56.287 -0.437 0.000 0.933 485 K CB -0.218 32.235 32.500 -0.078 0.000 0.714 485 K HN 0.173 nan 8.250 nan 0.000 0.438 486 Y N 1.258 121.278 120.300 -0.467 0.000 2.224 486 Y HA -0.225 4.320 4.550 -0.007 0.000 0.289 486 Y C 1.951 177.495 175.900 -0.594 0.000 1.146 486 Y CA 1.097 58.918 58.100 -0.466 0.000 1.182 486 Y CB -0.265 37.898 38.460 -0.496 0.000 0.983 486 Y HN -0.016 nan 8.280 nan 0.000 0.524 487 L N 0.426 121.076 121.223 -0.956 0.000 2.056 487 L HA -0.057 4.278 4.340 -0.007 0.000 0.207 487 L C 2.492 178.874 176.870 -0.814 0.000 1.078 487 L CA 2.091 56.336 54.840 -0.993 0.000 0.749 487 L CB -1.810 39.615 42.059 -1.055 0.000 0.901 487 L HN 0.397 nan 8.230 nan 0.000 0.433 488 A N -0.471 121.886 122.820 -0.772 0.000 1.933 488 A HA -0.230 4.086 4.320 -0.007 0.000 0.218 488 A C 2.219 179.525 177.584 -0.463 0.000 1.175 488 A CA 1.760 53.430 52.037 -0.613 0.000 0.628 488 A CB -0.756 17.844 19.000 -0.667 0.000 0.814 488 A HN 0.432 nan 8.150 nan 0.000 0.444 489 L N -0.653 120.299 121.223 -0.451 0.000 2.017 489 L HA -0.125 4.211 4.340 -0.007 0.000 0.208 489 L C 2.108 178.763 176.870 -0.359 0.000 1.073 489 L CA 1.730 56.375 54.840 -0.325 0.000 0.745 489 L CB -0.694 41.215 42.059 -0.250 0.000 0.894 489 L HN 0.255 nan 8.230 nan 0.000 0.432 490 L N -0.512 120.395 121.223 -0.527 0.000 2.079 490 L HA -0.183 4.152 4.340 -0.007 0.000 0.210 490 L C 2.478 179.066 176.870 -0.470 0.000 1.081 490 L CA 2.348 56.906 54.840 -0.471 0.000 0.752 490 L CB -1.829 39.886 42.059 -0.574 0.000 0.896 490 L HN 0.606 nan 8.230 nan 0.000 0.433 491 T N -7.162 107.031 114.554 -0.603 0.000 3.014 491 T HA 0.121 4.467 4.350 -0.007 0.000 0.250 491 T C 1.056 175.537 174.700 -0.366 0.000 1.060 491 T CA 0.522 62.148 62.100 -0.791 0.000 1.040 491 T CB 0.175 68.470 68.868 -0.954 0.000 0.971 491 T HN 0.096 nan 8.240 nan 0.000 0.497 492 S N 0.845 116.378 115.700 -0.277 0.000 3.587 492 S HA -0.110 4.356 4.470 -0.007 0.000 0.337 492 S C -0.120 174.406 174.600 -0.124 0.000 1.119 492 S CA 0.292 58.400 58.200 -0.153 0.000 0.976 492 S CB -1.990 61.165 63.200 -0.075 0.000 0.922 492 S HN 0.634 nan 8.310 nan 0.000 0.503 493 L N 0.154 121.262 121.223 -0.193 0.000 2.362 493 L HA 0.532 4.867 4.340 -0.007 0.000 0.271 493 L C 0.097 176.867 176.870 -0.166 0.000 1.002 493 L CA -0.898 53.862 54.840 -0.133 0.000 0.818 493 L CB 1.822 43.806 42.059 -0.125 0.000 1.298 493 L HN 0.234 nan 8.230 nan 0.000 0.420 494 c N 2.799 121.360 118.600 -0.065 0.000 2.265 494 c HA 0.366 4.931 4.570 -0.007 0.000 0.332 494 c C -2.211 171.897 174.090 0.031 0.000 1.248 494 c CA -1.738 54.588 56.329 -0.005 0.000 1.727 494 c CB 0.149 42.735 42.510 0.126 0.000 2.348 494 c HN 0.414 nan 8.230 nan 0.000 0.519 495 P HA 0.101 nan 4.420 nan 0.000 0.267 495 P C 0.712 178.159 177.300 0.246 0.000 1.209 495 P CA 0.405 63.553 63.100 0.081 0.000 0.763 495 P CB 0.465 32.119 31.700 -0.078 0.000 0.816 496 V N 0.812 120.848 119.914 0.203 0.000 3.604 496 V HA 0.244 4.359 4.120 -0.007 0.000 0.277 496 V C 0.505 176.693 176.094 0.156 0.000 1.399 496 V CA 0.616 63.012 62.300 0.161 0.000 1.034 496 V CB -0.115 31.777 31.823 0.116 0.000 0.824 496 V HN 0.554 nan 8.190 nan 0.000 0.439 497 S N 0.468 116.294 115.700 0.210 0.000 2.720 497 S HA 0.812 5.278 4.470 -0.007 0.000 0.287 497 S C -1.069 173.696 174.600 0.274 0.000 1.168 497 S CA -0.086 58.228 58.200 0.190 0.000 0.832 497 S CB 2.530 65.814 63.200 0.140 0.000 1.166 497 S HN 0.856 nan 8.310 nan 0.000 0.493 498 E N -0.026 120.278 120.200 0.174 0.000 2.388 498 E HA 0.434 4.780 4.350 -0.007 0.000 0.289 498 E C -1.723 174.880 176.600 0.005 0.000 0.944 498 E CA -0.720 55.751 56.400 0.119 0.000 0.792 498 E CB 1.435 31.290 29.700 0.257 0.000 1.239 498 E HN 0.723 nan 8.360 nan 0.000 0.412 499 Q N 3.741 123.458 119.800 -0.137 0.000 2.356 499 Q HA 0.610 4.946 4.340 -0.007 0.000 0.270 499 Q C -1.520 174.388 176.000 -0.153 0.000 1.058 499 Q CA -0.820 54.927 55.803 -0.093 0.000 0.802 499 Q CB 1.775 30.454 28.738 -0.097 0.000 1.303 499 Q HN 0.696 nan 8.270 nan 0.000 0.444 500 I N 4.615 125.188 120.570 0.003 0.000 2.499 500 I HA 0.427 4.592 4.170 -0.007 0.000 0.288 500 I C -1.195 175.004 176.117 0.138 0.000 1.048 500 I CA -0.724 60.568 61.300 -0.013 0.000 1.062 500 I CB 1.863 39.834 38.000 -0.047 0.000 1.238 500 I HN 0.510 nan 8.210 nan 0.000 0.426 501 L N 7.018 128.263 121.223 0.038 0.000 2.438 501 L HA 0.572 4.908 4.340 -0.007 0.000 0.270 501 L C -0.567 176.347 176.870 0.073 0.000 0.972 501 L CA -0.682 54.230 54.840 0.120 0.000 0.831 501 L CB 2.612 44.694 42.059 0.037 0.000 1.273 501 L HN 0.540 nan 8.230 nan 0.000 0.405 502 I N 3.196 123.853 120.570 0.146 0.000 2.315 502 I HA 0.536 4.702 4.170 -0.007 0.000 0.291 502 I C -0.467 175.804 176.117 0.256 0.000 1.006 502 I CA -0.267 61.115 61.300 0.137 0.000 1.265 502 I CB 0.691 38.755 38.000 0.106 0.000 1.387 502 I HN 0.706 nan 8.210 nan 0.000 0.475 503 R N 5.924 126.537 120.500 0.189 0.000 2.803 503 R HA 0.623 4.959 4.340 -0.007 0.000 0.276 503 R C -1.111 175.181 176.300 -0.014 0.000 0.978 503 R CA -1.037 55.127 56.100 0.106 0.000 0.939 503 R CB 1.908 32.040 30.300 -0.279 0.000 1.179 503 R HN 0.788 nan 8.270 nan 0.000 0.472 504 R N 2.415 122.756 120.500 -0.265 0.000 2.435 504 R HA 0.319 4.655 4.340 -0.007 0.000 0.308 504 R C -1.566 174.366 176.300 -0.614 0.000 0.975 504 R CA -0.503 55.221 56.100 -0.627 0.000 0.867 504 R CB 0.925 30.529 30.300 -1.161 0.000 1.171 504 R HN 0.521 nan 8.270 nan 0.000 0.470 505 F N 3.692 123.434 119.950 -0.347 0.000 2.405 505 F HA 0.466 4.989 4.527 -0.007 0.000 0.355 505 F C 0.618 176.297 175.800 -0.201 0.000 1.121 505 F CA -0.589 57.294 58.000 -0.194 0.000 1.112 505 F CB 1.291 40.215 39.000 -0.126 0.000 1.126 505 F HN 0.284 nan 8.300 nan 0.000 0.481 506 R N 4.472 124.946 120.500 -0.044 0.000 2.410 506 R HA 0.255 4.591 4.340 -0.007 0.000 0.288 506 R C -1.789 174.575 176.300 0.107 0.000 1.051 506 R CA -1.509 54.553 56.100 -0.064 0.000 1.021 506 R CB 0.421 30.535 30.300 -0.310 0.000 1.032 506 R HN 0.304 nan 8.270 nan 0.000 0.481 507 P HA -0.228 nan 4.420 nan 0.000 0.216 507 P C 1.198 178.602 177.300 0.173 0.000 1.154 507 P CA 1.627 64.769 63.100 0.069 0.000 0.865 507 P CB 0.126 31.797 31.700 -0.049 0.000 0.789 508 G N -0.569 108.500 108.800 0.448 0.000 2.418 508 G HA2 -0.204 3.751 3.960 -0.007 0.000 0.217 508 G HA3 -0.204 3.751 3.960 -0.007 0.000 0.217 508 G C 1.249 176.538 174.900 0.649 0.000 1.158 508 G CA 1.469 47.015 45.100 0.744 0.000 0.771 508 G HN 0.315 nan 8.290 nan 0.000 0.545 509 M N -0.987 118.932 119.600 0.532 0.000 2.260 509 M HA 0.340 4.816 4.480 -0.007 0.000 0.295 509 M C -0.823 175.859 176.300 0.638 0.000 1.042 509 M CA -0.118 55.524 55.300 0.569 0.000 1.116 509 M CB 0.683 33.535 32.600 0.419 0.000 1.796 509 M HN -0.194 nan 8.290 nan 0.000 0.617 510 D N 2.192 122.887 120.400 0.491 0.000 2.229 510 D HA 0.723 5.358 4.640 -0.007 0.000 0.249 510 D C -0.627 176.155 176.300 0.804 0.000 1.027 510 D CA 0.228 54.534 54.000 0.510 0.000 0.923 510 D CB 1.929 42.888 40.800 0.266 0.000 1.174 510 D HN 0.219 nan 8.370 nan 0.000 0.443 511 F N -2.403 117.912 119.950 0.607 0.000 2.952 511 F HA 0.442 4.964 4.527 -0.008 0.000 0.329 511 F C -1.167 174.906 175.800 0.455 0.000 1.137 511 F CA -1.096 57.160 58.000 0.426 0.000 0.889 511 F CB 1.051 40.243 39.000 0.320 0.000 1.335 511 F HN 0.313 nan 8.300 nan 0.000 0.449 512 T N -0.068 114.710 114.554 0.374 0.000 2.841 512 T HA 0.834 5.180 4.350 -0.007 0.000 0.296 512 T C -1.851 173.005 174.700 0.261 0.000 1.166 512 T CA -0.768 61.473 62.100 0.234 0.000 1.007 512 T CB 1.929 70.917 68.868 0.200 0.000 1.253 512 T HN 0.809 nan 8.240 nan 0.000 0.511 513 L N 1.345 122.642 121.223 0.123 0.000 2.303 513 L HA 0.823 5.159 4.340 -0.007 0.000 0.266 513 L C 0.680 177.535 176.870 -0.026 0.000 1.011 513 L CA -0.998 53.801 54.840 -0.068 0.000 0.818 513 L CB 1.154 43.188 42.059 -0.042 0.000 1.326 513 L HN 1.059 nan 8.230 nan 0.000 0.435 514 A N 0.600 123.343 122.820 -0.128 0.000 2.522 514 A HA 0.515 4.831 4.320 -0.007 0.000 0.256 514 A C 0.204 177.796 177.584 0.012 0.000 1.086 514 A CA 0.498 52.583 52.037 0.079 0.000 0.763 514 A CB -0.796 18.258 19.000 0.089 0.000 1.024 514 A HN 0.768 nan 8.150 nan 0.000 0.502 515 T N 0.631 115.190 114.554 0.008 0.000 2.883 515 T HA 0.610 4.956 4.350 -0.007 0.000 0.301 515 T C -0.342 174.324 174.700 -0.056 0.000 1.158 515 T CA -0.969 61.109 62.100 -0.037 0.000 1.007 515 T CB 1.199 70.031 68.868 -0.058 0.000 1.186 515 T HN 0.632 nan 8.240 nan 0.000 0.499 516 K N 0.020 120.373 120.400 -0.080 0.000 2.362 516 K HA 0.664 4.979 4.320 -0.007 0.000 0.245 516 K C 0.438 176.937 176.600 -0.169 0.000 1.040 516 K CA -0.815 55.405 56.287 -0.111 0.000 0.961 516 K CB 0.506 32.934 32.500 -0.120 0.000 1.252 516 K HN 0.927 nan 8.250 nan 0.000 0.503 517 C N -0.850 118.295 119.300 -0.257 0.000 2.351 517 C HA 0.505 4.961 4.460 -0.007 0.000 0.359 517 C C 0.162 174.859 174.990 -0.488 0.000 1.193 517 C CA -1.057 57.772 59.018 -0.316 0.000 2.270 517 C CB 0.257 27.837 27.740 -0.267 0.000 2.369 517 C HN 0.660 nan 8.230 nan 0.000 0.553 518 R N 1.263 121.557 120.500 -0.344 0.000 2.666 518 R HA 0.350 4.686 4.340 -0.007 0.000 0.275 518 R C -0.760 175.433 176.300 -0.178 0.000 1.266 518 R CA -0.126 55.805 56.100 -0.281 0.000 1.401 518 R CB 0.129 30.333 30.300 -0.161 0.000 1.145 518 R HN 0.769 nan 8.270 nan 0.000 0.581 519 F N 0.995 120.940 119.950 -0.007 0.000 2.628 519 F HA -0.112 4.411 4.527 -0.007 0.000 0.362 519 F C 1.602 177.399 175.800 -0.005 0.000 1.148 519 F CA 0.015 58.017 58.000 0.002 0.000 1.352 519 F CB 0.224 39.230 39.000 0.009 0.000 1.081 519 F HN 0.281 nan 8.300 nan 0.000 0.605 520 N N 2.540 121.365 118.700 0.208 0.000 2.468 520 N HA -0.055 4.680 4.740 -0.007 0.000 0.265 520 N C 0.898 176.461 175.510 0.090 0.000 1.199 520 N CA 0.056 53.169 53.050 0.105 0.000 0.928 520 N CB 0.739 39.276 38.487 0.084 0.000 1.059 520 N HN 0.635 nan 8.380 nan 0.000 0.467 521 E N 2.556 122.788 120.200 0.054 0.000 2.204 521 E HA -0.147 4.199 4.350 -0.007 0.000 0.194 521 E C 1.126 177.745 176.600 0.032 0.000 0.989 521 E CA 0.884 57.308 56.400 0.041 0.000 0.824 521 E CB -0.029 29.682 29.700 0.018 0.000 0.756 521 E HN 0.436 nan 8.360 nan 0.000 0.477 522 L N 0.694 121.934 121.223 0.028 0.000 2.240 522 L HA -0.021 4.315 4.340 -0.007 0.000 0.211 522 L C 2.198 179.083 176.870 0.025 0.000 1.106 522 L CA 1.018 55.872 54.840 0.022 0.000 0.793 522 L CB -0.317 41.754 42.059 0.020 0.000 0.927 522 L HN 0.163 nan 8.230 nan 0.000 0.446 523 L N -1.419 119.824 121.223 0.033 0.000 2.253 523 L HA 0.059 4.394 4.340 -0.007 0.000 0.205 523 L C 2.297 179.175 176.870 0.013 0.000 1.078 523 L CA 0.186 55.042 54.840 0.027 0.000 0.805 523 L CB -0.524 41.558 42.059 0.038 0.000 0.963 523 L HN 0.095 nan 8.230 nan 0.000 0.459 524 K N 0.731 121.142 120.400 0.019 0.000 2.293 524 K HA -0.138 4.178 4.320 -0.007 0.000 0.204 524 K C 1.402 177.999 176.600 -0.005 0.000 1.045 524 K CA 0.769 57.055 56.287 -0.002 0.000 0.933 524 K CB -0.375 32.142 32.500 0.028 0.000 0.736 524 K HN 0.107 nan 8.250 nan 0.000 0.463 525 S N 1.996 117.699 115.700 0.005 0.000 4.183 525 S HA 0.088 4.554 4.470 -0.007 0.000 0.195 525 S C -0.588 174.012 174.600 -0.000 0.000 1.421 525 S CA -0.486 57.715 58.200 0.002 0.000 0.920 525 S CB -0.815 62.389 63.200 0.007 0.000 1.525 525 S HN 0.274 nan 8.310 nan 0.000 0.447 526 N N 2.252 120.948 118.700 -0.007 0.000 3.186 526 N HA 0.222 4.958 4.740 -0.007 0.000 0.230 526 N C -2.826 172.675 175.510 -0.015 0.000 1.062 526 N CA -1.051 51.995 53.050 -0.007 0.000 1.084 526 N CB 1.398 39.885 38.487 0.000 0.000 1.662 526 N HN 0.057 nan 8.380 nan 0.000 0.627 527 P HA 0.071 nan 4.420 nan 0.000 0.215 527 P C 0.580 177.870 177.300 -0.016 0.000 1.157 527 P CA 0.893 63.984 63.100 -0.016 0.000 0.856 527 P CB 0.447 32.142 31.700 -0.010 0.000 0.786 528 D N -0.081 120.315 120.400 -0.006 0.000 2.158 528 D HA -0.113 4.523 4.640 -0.007 0.000 0.197 528 D C 0.628 176.927 176.300 -0.002 0.000 0.995 528 D CA 1.045 55.046 54.000 0.000 0.000 0.846 528 D CB -0.614 40.191 40.800 0.009 0.000 0.941 528 D HN 0.218 nan 8.370 nan 0.000 0.456 529 I N 1.377 121.942 120.570 -0.008 0.000 2.322 529 I HA 0.065 4.231 4.170 -0.007 0.000 0.292 529 I C 0.409 176.493 176.117 -0.055 0.000 1.060 529 I CA -0.557 60.734 61.300 -0.015 0.000 1.309 529 I CB 0.734 38.731 38.000 -0.004 0.000 1.415 529 I HN -0.168 nan 8.210 nan 0.000 0.492 530 I N 5.927 126.462 120.570 -0.058 0.000 2.882 530 I HA 0.046 4.212 4.170 -0.007 0.000 0.286 530 I C 0.443 176.430 176.117 -0.217 0.000 1.139 530 I CA -0.119 61.120 61.300 -0.101 0.000 1.379 530 I CB 0.408 38.374 38.000 -0.058 0.000 1.410 530 I HN 0.519 nan 8.210 nan 0.000 0.594 531 D N 7.973 128.185 120.400 -0.313 0.000 2.600 531 D HA 0.410 5.045 4.640 -0.007 0.000 0.226 531 D C -0.467 175.463 176.300 -0.616 0.000 1.119 531 D CA 0.245 53.828 54.000 -0.695 0.000 1.051 531 D CB -0.202 40.289 40.800 -0.514 0.000 1.106 531 D HN 0.572 nan 8.370 nan 0.000 0.491 532 A N 0.592 123.168 122.820 -0.407 0.000 2.597 532 A HA 0.518 4.834 4.320 -0.007 0.000 0.292 532 A C -1.235 176.508 177.584 0.266 0.000 1.057 532 A CA -0.705 51.390 52.037 0.096 0.000 0.674 532 A CB 1.540 20.586 19.000 0.076 0.000 1.278 532 A HN 0.114 nan 8.150 nan 0.000 0.416 533 V N 1.239 121.367 119.914 0.358 0.000 2.540 533 V HA 0.509 4.625 4.120 -0.007 0.000 0.302 533 V C -0.682 175.557 176.094 0.242 0.000 1.035 533 V CA -0.525 61.943 62.300 0.281 0.000 0.873 533 V CB 1.550 33.515 31.823 0.236 0.000 0.992 533 V HN 0.843 nan 8.190 nan 0.000 0.428 534 L N 4.452 125.848 121.223 0.289 0.000 2.295 534 L HA 0.447 4.783 4.340 -0.007 0.000 0.288 534 L C 0.129 177.233 176.870 0.390 0.000 1.079 534 L CA 0.611 55.665 54.840 0.358 0.000 0.830 534 L CB 0.419 42.722 42.059 0.407 0.000 1.200 534 L HN 0.772 nan 8.230 nan 0.000 0.438 535 E N 2.989 123.330 120.200 0.235 0.000 2.166 535 E HA 0.668 5.014 4.350 -0.007 0.000 0.275 535 E C -0.642 176.009 176.600 0.085 0.000 0.941 535 E CA -0.685 55.779 56.400 0.107 0.000 0.784 535 E CB 1.266 31.036 29.700 0.118 0.000 1.115 535 E HN 0.777 nan 8.360 nan 0.000 0.399 536 G N 1.925 110.716 108.800 -0.015 0.000 2.542 536 G HA2 0.523 4.479 3.960 -0.007 0.000 0.311 536 G HA3 0.523 4.479 3.960 -0.007 0.000 0.311 536 G C -1.081 173.670 174.900 -0.249 0.000 1.298 536 G CA -0.410 44.608 45.100 -0.135 0.000 0.973 536 G HN 0.412 nan 8.290 nan 0.000 0.487 537 T N 1.842 116.135 114.554 -0.436 0.000 2.928 537 T HA 0.407 4.752 4.350 -0.007 0.000 0.296 537 T C -0.564 173.964 174.700 -0.287 0.000 1.000 537 T CA -0.414 61.522 62.100 -0.273 0.000 0.989 537 T CB 1.695 70.454 68.868 -0.181 0.000 1.005 537 T HN 0.397 nan 8.240 nan 0.000 0.442 538 L N 2.903 124.059 121.223 -0.113 0.000 2.297 538 L HA 0.447 4.782 4.340 -0.007 0.000 0.277 538 L C -0.111 176.697 176.870 -0.104 0.000 1.040 538 L CA -0.621 54.193 54.840 -0.044 0.000 0.867 538 L CB 0.099 42.156 42.059 -0.003 0.000 1.244 538 L HN 0.800 nan 8.230 nan 0.000 0.433 539 C N 5.078 124.300 119.300 -0.129 0.000 2.632 539 C HA 0.259 4.715 4.460 -0.007 0.000 0.415 539 C C 0.959 175.813 174.990 -0.228 0.000 1.332 539 C CA -0.249 58.689 59.018 -0.134 0.000 1.874 539 C CB -0.420 27.241 27.740 -0.132 0.000 2.596 539 C HN 0.765 nan 8.230 nan 0.000 0.590 540 L N 5.642 126.766 121.223 -0.166 0.000 3.186 540 L HA 0.206 4.542 4.340 -0.007 0.000 0.292 540 L C 0.439 177.430 176.870 0.201 0.000 1.303 540 L CA 0.149 54.770 54.840 -0.366 0.000 0.940 540 L CB 0.095 41.944 42.059 -0.349 0.000 1.358 540 L HN 0.646 nan 8.230 nan 0.000 0.581 541 T N 1.971 116.657 114.554 0.220 0.000 2.729 541 T HA 0.171 4.517 4.350 -0.007 0.000 0.296 541 T C -1.530 173.427 174.700 0.428 0.000 0.928 541 T CA -0.972 61.285 62.100 0.261 0.000 1.045 541 T CB 1.343 70.112 68.868 -0.165 0.000 0.902 541 T HN 0.086 nan 8.240 nan 0.000 0.500 542 P HA -0.001 nan 4.420 nan 0.000 0.220 542 P C 0.800 178.186 177.300 0.144 0.000 1.154 542 P CA 0.319 63.491 63.100 0.119 0.000 0.830 542 P CB 0.094 31.728 31.700 -0.110 0.000 0.803 543 S N 0.183 116.057 115.700 0.289 0.000 2.617 543 S HA 0.514 4.980 4.470 -0.007 0.000 0.259 543 S C 0.332 175.192 174.600 0.434 0.000 1.301 543 S CA -0.414 57.984 58.200 0.332 0.000 0.984 543 S CB 0.181 63.622 63.200 0.403 0.000 0.954 543 S HN 0.293 nan 8.310 nan 0.000 0.572 544 A N -1.041 121.936 122.820 0.261 0.000 2.380 544 A HA 0.830 5.146 4.320 -0.007 0.000 0.315 544 A C 0.732 178.321 177.584 0.009 0.000 1.101 544 A CA -0.400 51.761 52.037 0.206 0.000 0.771 544 A CB 0.704 19.770 19.000 0.110 0.000 1.287 544 A HN 2.328 nan 8.150 nan 0.000 0.436 545 G N -1.204 107.608 108.800 0.020 0.000 2.175 545 G HA2 -0.178 3.778 3.960 -0.007 0.000 0.182 545 G HA3 -0.178 3.778 3.960 -0.007 0.000 0.182 545 G C 0.019 174.817 174.900 -0.170 0.000 1.003 545 G CA 0.084 45.114 45.100 -0.117 0.000 0.666 545 G HN 0.776 nan 8.290 nan 0.000 0.506 546 W N 2.283 123.615 121.300 0.053 0.000 3.310 546 W HA 0.535 5.190 4.660 -0.007 0.000 0.395 546 W C 0.633 177.179 176.519 0.045 0.000 1.059 546 W CA -0.048 57.333 57.345 0.060 0.000 1.845 546 W CB 0.141 29.645 29.460 0.074 0.000 0.908 546 W HN 0.174 nan 8.180 nan 0.000 0.798 547 E N 0.287 120.575 120.200 0.147 0.000 2.278 547 E HA 0.475 4.820 4.350 -0.007 0.000 0.272 547 E C -0.925 175.698 176.600 0.039 0.000 0.890 547 E CA -0.602 55.854 56.400 0.093 0.000 0.770 547 E CB 2.157 31.911 29.700 0.090 0.000 1.212 547 E HN -0.284 nan 8.360 nan 0.000 0.415 548 S N 0.735 116.447 115.700 0.020 0.000 2.616 548 S HA 0.413 4.879 4.470 -0.007 0.000 0.276 548 S C -0.308 174.262 174.600 -0.051 0.000 1.159 548 S CA -0.660 57.539 58.200 -0.001 0.000 1.000 548 S CB 1.345 64.542 63.200 -0.005 0.000 1.117 548 S HN 0.640 nan 8.310 nan 0.000 0.464 549 G N 2.177 110.916 108.800 -0.102 0.000 4.757 549 G HA2 0.217 4.172 3.960 -0.007 0.000 0.303 549 G HA3 0.217 4.172 3.960 -0.007 0.000 0.303 549 G C 0.818 175.766 174.900 0.081 0.000 1.318 549 G CA -0.482 44.591 45.100 -0.045 0.000 1.020 549 G HN 0.705 nan 8.290 nan 0.000 0.589 550 E N -0.086 120.150 120.200 0.061 0.000 2.510 550 E HA -0.091 4.255 4.350 -0.007 0.000 0.202 550 E C 1.148 177.808 176.600 0.101 0.000 1.072 550 E CA 0.275 56.730 56.400 0.093 0.000 0.883 550 E CB 0.121 29.855 29.700 0.056 0.000 0.818 550 E HN 0.408 nan 8.360 nan 0.000 0.548 551 L N -0.044 121.229 121.223 0.083 0.000 2.590 551 L HA 0.293 4.629 4.340 -0.007 0.000 0.227 551 L C 1.090 178.035 176.870 0.125 0.000 1.099 551 L CA 1.139 55.969 54.840 -0.017 0.000 0.872 551 L CB 0.229 42.105 42.059 -0.306 0.000 1.088 551 L HN 0.389 nan 8.230 nan 0.000 0.479 552 G N -0.584 108.420 108.800 0.340 0.000 2.593 552 G HA2 0.048 4.003 3.960 -0.007 0.000 0.237 552 G HA3 0.048 4.003 3.960 -0.007 0.000 0.237 552 G C 0.886 176.072 174.900 0.478 0.000 1.312 552 G CA -0.344 45.013 45.100 0.428 0.000 0.896 552 G HN 1.082 nan 8.290 nan 0.000 0.574 553 G N -2.207 106.674 108.800 0.134 0.000 2.196 553 G HA2 -0.042 3.914 3.960 -0.007 0.000 0.268 553 G HA3 -0.042 3.914 3.960 -0.007 0.000 0.268 553 G C 0.687 175.484 174.900 -0.173 0.000 0.975 553 G CA 1.860 46.923 45.100 -0.062 0.000 0.648 553 G HN 2.370 nan 8.290 nan 0.000 0.538 554 Y N 0.121 120.401 120.300 -0.034 0.000 2.397 554 Y HA 0.689 5.235 4.550 -0.007 0.000 0.335 554 Y C 0.469 176.242 175.900 -0.213 0.000 1.213 554 Y CA -1.289 56.755 58.100 -0.094 0.000 1.391 554 Y CB 0.740 39.190 38.460 -0.017 0.000 1.293 554 Y HN 0.302 nan 8.280 nan 0.000 0.557 555 E N 3.647 123.775 120.200 -0.119 0.000 2.227 555 E HA 0.455 4.800 4.350 -0.007 0.000 0.282 555 E C -1.812 174.676 176.600 -0.187 0.000 1.015 555 E CA -0.796 55.453 56.400 -0.252 0.000 0.823 555 E CB 0.927 30.531 29.700 -0.160 0.000 1.081 555 E HN 0.840 nan 8.360 nan 0.000 0.396 556 L N 5.341 126.261 121.223 -0.505 0.000 2.362 556 L HA 0.492 4.828 4.340 -0.007 0.000 0.275 556 L C -1.698 174.908 176.870 -0.440 0.000 0.998 556 L CA -0.520 54.068 54.840 -0.421 0.000 0.820 556 L CB 0.915 42.554 42.059 -0.700 0.000 1.270 556 L HN 0.636 nan 8.230 nan 0.000 0.415 557 Y N 5.040 125.228 120.300 -0.187 0.000 2.549 557 Y HA 0.818 5.364 4.550 -0.007 0.000 0.339 557 Y C 0.182 176.045 175.900 -0.061 0.000 1.053 557 Y CA -0.742 57.290 58.100 -0.113 0.000 1.105 557 Y CB 2.189 40.596 38.460 -0.088 0.000 1.258 557 Y HN 0.596 nan 8.280 nan 0.000 0.478 558 M N 0.248 119.927 119.600 0.131 0.000 3.043 558 M HA 0.459 4.935 4.480 -0.007 0.000 0.264 558 M C -2.118 174.228 176.300 0.076 0.000 0.969 558 M CA -0.865 54.488 55.300 0.087 0.000 0.785 558 M CB 1.592 34.238 32.600 0.077 0.000 1.634 558 M HN 0.492 nan 8.290 nan 0.000 0.560 559 M N 1.213 120.848 119.600 0.057 0.000 2.369 559 M HA 0.632 5.108 4.480 -0.007 0.000 0.291 559 M C -0.844 175.482 176.300 0.044 0.000 1.178 559 M CA -0.588 54.740 55.300 0.048 0.000 0.996 559 M CB 0.743 33.365 32.600 0.036 0.000 1.472 559 M HN 0.771 nan 8.290 nan 0.000 0.496 560 D N -1.362 119.060 120.400 0.037 0.000 2.533 560 D HA 0.728 5.364 4.640 -0.007 0.000 0.247 560 D C -1.107 175.208 176.300 0.026 0.000 1.056 560 D CA -0.276 53.743 54.000 0.032 0.000 1.054 560 D CB 1.568 42.385 40.800 0.028 0.000 1.400 560 D HN 0.574 nan 8.370 nan 0.000 0.533 586 D N 0.137 120.552 120.400 0.026 0.000 2.645 586 D HA 0.665 5.301 4.640 -0.007 0.000 0.228 586 D C 0.084 176.401 176.300 0.028 0.000 1.148 586 D CA -0.785 53.234 54.000 0.031 0.000 0.860 586 D CB 1.914 42.734 40.800 0.032 0.000 1.548 586 D HN 0.167 nan 8.370 nan 0.000 0.460 587 S N 0.501 116.221 115.700 0.033 0.000 3.009 587 S HA 0.137 4.603 4.470 -0.007 0.000 0.254 587 S C 0.421 175.041 174.600 0.033 0.000 1.004 587 S CA -0.253 57.965 58.200 0.029 0.000 1.119 587 S CB 0.078 63.295 63.200 0.030 0.000 1.075 587 S HN 0.668 nan 8.310 nan 0.000 0.618 588 V N 1.962 121.899 119.914 0.038 0.000 2.625 588 V HA 0.129 4.245 4.120 -0.007 0.000 0.305 588 V C 0.828 176.939 176.094 0.029 0.000 1.055 588 V CA 0.448 62.773 62.300 0.041 0.000 1.209 588 V CB -0.095 31.751 31.823 0.038 0.000 0.877 588 V HN 0.503 nan 8.190 nan 0.000 0.489 589 L N 5.147 126.393 121.223 0.039 0.000 2.357 589 L HA 0.446 4.782 4.340 -0.007 0.000 0.211 589 L C 0.666 177.532 176.870 -0.007 0.000 1.075 589 L CA 0.533 55.379 54.840 0.010 0.000 0.830 589 L CB 0.100 42.162 42.059 0.005 0.000 0.996 589 L HN 0.601 nan 8.230 nan 0.000 0.467 590 I N -0.139 120.450 120.570 0.032 0.000 2.644 590 I HA 0.209 4.375 4.170 -0.007 0.000 0.291 590 I C -1.120 175.030 176.117 0.056 0.000 1.180 590 I CA -0.480 60.833 61.300 0.022 0.000 1.040 590 I CB 2.305 40.292 38.000 -0.022 0.000 1.255 590 I HN -0.090 nan 8.210 nan 0.000 0.422 591 N N 3.970 122.685 118.700 0.026 0.000 2.790 591 N HA 0.189 4.925 4.740 -0.007 0.000 0.256 591 N C -1.468 174.058 175.510 0.027 0.000 1.409 591 N CA -0.346 52.722 53.050 0.031 0.000 0.799 591 N CB 0.719 39.191 38.487 -0.025 0.000 1.170 591 N HN 0.491 nan 8.380 nan 0.000 0.507 592 D N 2.356 122.786 120.400 0.051 0.000 2.396 592 D HA 0.415 5.051 4.640 -0.007 0.000 0.225 592 D C -2.314 174.025 176.300 0.064 0.000 1.121 592 D CA -1.780 52.240 54.000 0.033 0.000 0.853 592 D CB 1.376 42.177 40.800 0.002 0.000 1.043 592 D HN 0.278 nan 8.370 nan 0.000 0.500 593 P HA 0.106 nan 4.420 nan 0.000 0.269 593 P C -2.552 174.756 177.300 0.013 0.000 1.217 593 P CA -0.937 62.243 63.100 0.135 0.000 0.783 593 P CB -0.078 31.724 31.700 0.170 0.000 0.898 594 P HA 0.165 nan 4.420 nan 0.000 0.265 594 P C -0.744 176.415 177.300 -0.234 0.000 1.193 594 P CA 0.877 63.751 63.100 -0.378 0.000 0.765 594 P CB 0.260 31.311 31.700 -1.081 0.000 0.823 595 A N 3.106 125.845 122.820 -0.134 0.000 2.564 595 A HA 0.626 4.941 4.320 -0.007 0.000 0.288 595 A C -1.822 175.815 177.584 0.088 0.000 1.164 595 A CA -0.664 51.383 52.037 0.016 0.000 0.712 595 A CB 1.240 20.264 19.000 0.040 0.000 1.303 595 A HN 0.615 nan 8.150 nan 0.000 0.418 596 W N 1.646 122.947 121.300 0.002 0.000 2.391 596 W HA 0.391 5.046 4.660 -0.007 0.000 0.311 596 W C 0.219 176.768 176.519 0.050 0.000 1.087 596 W CA 0.152 57.508 57.345 0.020 0.000 1.209 596 W CB 0.882 30.358 29.460 0.027 0.000 1.273 596 W HN 1.037 nan 8.180 nan 0.000 0.482 597 N N 3.544 121.736 118.700 -0.847 0.000 2.758 597 N HA -0.217 4.519 4.740 -0.007 0.000 0.248 597 N C -0.806 174.636 175.510 -0.114 0.000 1.076 597 N CA 0.972 53.677 53.050 -0.574 0.000 0.696 597 N CB -0.721 37.471 38.487 -0.493 0.000 0.979 597 N HN 0.477 nan 8.380 nan 0.000 0.550 598 T N -1.786 112.715 114.554 -0.089 0.000 2.925 598 T HA 0.613 4.958 4.350 -0.007 0.000 0.285 598 T C -0.589 174.109 174.700 -0.004 0.000 1.021 598 T CA -0.743 61.360 62.100 0.005 0.000 1.042 598 T CB 1.885 70.749 68.868 -0.007 0.000 1.037 598 T HN 0.251 nan 8.240 nan 0.000 0.481 599 F N 2.236 122.073 119.950 -0.188 0.000 2.507 599 F HA 0.526 5.049 4.527 -0.007 0.000 0.328 599 F C -0.854 174.835 175.800 -0.185 0.000 1.136 599 F CA -1.100 56.696 58.000 -0.340 0.000 0.930 599 F CB 1.489 39.970 39.000 -0.865 0.000 1.166 599 F HN 0.551 nan 8.300 nan 0.000 0.436 600 N N 6.935 125.192 118.700 -0.738 0.000 2.400 600 N HA 0.487 5.223 4.740 -0.007 0.000 0.288 600 N C -1.463 173.643 175.510 -0.674 0.000 1.024 600 N CA -0.358 52.380 53.050 -0.519 0.000 0.894 600 N CB 2.505 40.802 38.487 -0.316 0.000 1.173 600 N HN 0.647 nan 8.380 nan 0.000 0.487 601 L N 2.502 123.504 121.223 -0.370 0.000 2.372 601 L HA 0.495 4.831 4.340 -0.007 0.000 0.274 601 L C -0.847 175.971 176.870 -0.085 0.000 0.988 601 L CA -0.761 53.975 54.840 -0.174 0.000 0.833 601 L CB 1.793 43.874 42.059 0.037 0.000 1.236 601 L HN 0.092 nan 8.230 nan 0.000 0.410 602 V N 4.091 123.932 119.914 -0.122 0.000 2.715 602 V HA 0.417 4.533 4.120 -0.007 0.000 0.310 602 V C -0.507 175.604 176.094 0.028 0.000 1.054 602 V CA -0.748 61.455 62.300 -0.163 0.000 0.928 602 V CB 2.563 34.087 31.823 -0.498 0.000 1.007 602 V HN 0.451 nan 8.190 nan 0.000 0.437 603 L N 5.318 126.557 121.223 0.026 0.000 2.283 603 L HA 0.556 4.891 4.340 -0.007 0.000 0.281 603 L C 0.113 177.025 176.870 0.069 0.000 1.033 603 L CA -0.031 54.874 54.840 0.109 0.000 0.848 603 L CB 0.515 42.658 42.059 0.141 0.000 1.226 603 L HN 0.612 nan 8.230 nan 0.000 0.429 604 R N 3.737 124.313 120.500 0.126 0.000 2.254 604 R HA 0.394 4.730 4.340 -0.007 0.000 0.318 604 R C -0.213 176.210 176.300 0.206 0.000 1.031 604 R CA -0.559 55.627 56.100 0.145 0.000 0.905 604 R CB 0.810 31.215 30.300 0.175 0.000 1.050 604 R HN 0.674 nan 8.270 nan 0.000 0.456 605 D N 2.632 123.139 120.400 0.179 0.000 2.496 605 D HA -0.054 4.581 4.640 -0.007 0.000 0.283 605 D C 0.608 177.085 176.300 0.294 0.000 1.214 605 D CA -0.518 53.639 54.000 0.261 0.000 1.089 605 D CB 0.517 41.403 40.800 0.143 0.000 1.141 605 D HN 0.675 nan 8.370 nan 0.000 0.580 606 E N 0.008 120.401 120.200 0.322 0.000 2.047 606 E HA -0.213 4.132 4.350 -0.007 0.000 0.191 606 E C 1.934 178.583 176.600 0.082 0.000 0.987 606 E CA 1.605 58.113 56.400 0.179 0.000 0.799 606 E CB -0.471 29.358 29.700 0.216 0.000 0.752 606 E HN 0.415 nan 8.360 nan 0.000 0.449 607 S N 1.037 116.789 115.700 0.087 0.000 2.537 607 S HA -0.060 4.406 4.470 -0.007 0.000 0.240 607 S C 0.936 175.569 174.600 0.055 0.000 0.981 607 S CA 0.467 58.702 58.200 0.058 0.000 0.948 607 S CB -0.303 62.928 63.200 0.052 0.000 0.759 607 S HN 0.251 nan 8.310 nan 0.000 0.531 608 V N 1.941 121.896 119.914 0.068 0.000 2.394 608 V HA 0.610 4.726 4.120 -0.007 0.000 0.282 608 V C -0.807 175.324 176.094 0.062 0.000 1.031 608 V CA -1.060 61.290 62.300 0.083 0.000 0.881 608 V CB 1.094 32.991 31.823 0.124 0.000 0.982 608 V HN 0.458 nan 8.190 nan 0.000 0.451 609 L N 6.193 127.447 121.223 0.052 0.000 2.317 609 L HA 0.758 5.093 4.340 -0.007 0.000 0.281 609 L C -0.304 176.540 176.870 -0.044 0.000 1.024 609 L CA -0.435 54.415 54.840 0.017 0.000 0.810 609 L CB 1.886 43.974 42.059 0.048 0.000 1.240 609 L HN 0.891 nan 8.230 nan 0.000 0.427 610 E N 2.955 123.074 120.200 -0.134 0.000 2.369 610 E HA 0.827 5.173 4.350 -0.007 0.000 0.270 610 E C -1.214 175.303 176.600 -0.138 0.000 0.909 610 E CA -0.625 55.536 56.400 -0.398 0.000 0.775 610 E CB 2.278 31.480 29.700 -0.831 0.000 1.270 610 E HN 0.371 nan 8.360 nan 0.000 0.445 611 F N 0.009 119.759 119.950 -0.333 0.000 2.746 611 F HA 0.510 5.033 4.527 -0.007 0.000 0.311 611 F C -1.893 173.725 175.800 -0.303 0.000 1.135 611 F CA -1.244 56.610 58.000 -0.243 0.000 0.954 611 F CB 0.894 39.810 39.000 -0.141 0.000 1.276 611 F HN 0.510 nan 8.300 nan 0.000 0.440 612 V N 1.922 121.756 119.914 -0.134 0.000 2.370 612 V HA 0.629 4.744 4.120 -0.007 0.000 0.283 612 V C -0.203 175.797 176.094 -0.157 0.000 1.023 612 V CA -0.687 61.375 62.300 -0.396 0.000 0.857 612 V CB 1.216 32.619 31.823 -0.699 0.000 0.985 612 V HN 1.049 nan 8.190 nan 0.000 0.443 613 K N 5.523 125.708 120.400 -0.359 0.000 2.401 613 K HA 0.150 4.466 4.320 -0.007 0.000 0.278 613 K C -0.279 176.319 176.600 -0.003 0.000 1.018 613 K CA -0.102 56.104 56.287 -0.135 0.000 0.981 613 K CB 0.010 32.099 32.500 -0.684 0.000 0.933 613 K HN 0.901 nan 8.250 nan 0.000 0.477 614 Y N 3.703 124.049 120.300 0.077 0.000 2.996 614 Y HA -0.107 4.439 4.550 -0.007 0.000 0.367 614 Y C -0.634 175.316 175.900 0.084 0.000 1.251 614 Y CA 0.471 58.632 58.100 0.101 0.000 1.614 614 Y CB 0.067 38.419 38.460 -0.179 0.000 1.123 614 Y HN 0.306 nan 8.280 nan 0.000 0.571 615 V N 8.319 128.039 119.914 -0.323 0.000 2.470 615 V HA 0.053 4.169 4.120 -0.007 0.000 0.276 615 V C 0.532 176.224 176.094 -0.669 0.000 1.040 615 V CA 0.134 62.291 62.300 -0.238 0.000 1.008 615 V CB 0.820 32.679 31.823 0.059 0.000 0.990 615 V HN 0.907 nan 8.190 nan 0.000 0.477 616 S N 4.424 119.892 115.700 -0.388 0.000 2.572 616 S HA 0.000 4.466 4.470 -0.007 0.000 0.279 616 S C 0.658 175.241 174.600 -0.028 0.000 1.341 616 S CA -0.220 57.841 58.200 -0.232 0.000 1.043 616 S CB 0.306 63.520 63.200 0.023 0.000 0.887 616 S HN 0.767 nan 8.310 nan 0.000 0.516 617 W N 3.552 124.838 121.300 -0.023 0.000 2.387 617 W HA -0.065 4.590 4.660 -0.007 0.000 0.272 617 W C 1.988 178.515 176.519 0.013 0.000 1.224 617 W CA 1.445 58.817 57.345 0.046 0.000 1.210 617 W CB -0.338 29.189 29.460 0.111 0.000 1.125 617 W HN 0.692 nan 8.180 nan 0.000 0.572 618 S N 0.055 115.819 115.700 0.106 0.000 2.631 618 S HA 0.330 4.796 4.470 -0.007 0.000 0.217 618 S C 0.715 175.211 174.600 -0.173 0.000 0.958 618 S CA 0.081 58.269 58.200 -0.020 0.000 0.920 618 S CB -0.607 62.630 63.200 0.062 0.000 0.776 618 S HN 0.236 nan 8.310 nan 0.000 0.517 619 A N 1.423 124.106 122.820 -0.228 0.000 2.462 619 A HA 0.315 4.630 4.320 -0.007 0.000 0.243 619 A C 1.149 178.592 177.584 -0.236 0.000 1.076 619 A CA -0.139 51.673 52.037 -0.375 0.000 0.773 619 A CB 0.303 19.109 19.000 -0.324 0.000 1.010 619 A HN 0.059 nan 8.150 nan 0.000 0.493 620 K N 0.350 120.610 120.400 -0.234 0.000 2.366 620 K HA 0.046 4.362 4.320 -0.007 0.000 0.198 620 K C 0.626 177.265 176.600 0.064 0.000 1.044 620 K CA 1.209 57.449 56.287 -0.078 0.000 0.973 620 K CB -0.139 32.323 32.500 -0.063 0.000 0.767 620 K HN 0.922 nan 8.250 nan 0.000 0.475 621 S N -2.820 113.005 115.700 0.208 0.000 2.672 621 S HA 0.494 4.960 4.470 -0.007 0.000 0.271 621 S C -0.636 174.203 174.600 0.399 0.000 1.171 621 S CA -1.058 57.325 58.200 0.305 0.000 0.817 621 S CB 1.130 64.556 63.200 0.376 0.000 1.150 621 S HN -0.110 nan 8.310 nan 0.000 0.478 622 S N 0.886 116.789 115.700 0.339 0.000 2.617 622 S HA 0.488 4.953 4.470 -0.007 0.000 0.269 622 S C 0.164 174.899 174.600 0.225 0.000 1.292 622 S CA -0.808 57.497 58.200 0.175 0.000 1.010 622 S CB 0.333 63.426 63.200 -0.177 0.000 0.944 622 S HN 0.783 nan 8.310 nan 0.000 0.536 623 R N 0.770 121.310 120.500 0.066 0.000 2.265 623 R HA 0.250 4.585 4.340 -0.007 0.000 0.314 623 R C -1.709 174.612 176.300 0.035 0.000 1.053 623 R CA -0.301 55.774 56.100 -0.041 0.000 0.931 623 R CB 0.344 30.492 30.300 -0.253 0.000 1.024 623 R HN 0.587 nan 8.270 nan 0.000 0.457 624 W N 3.635 124.956 121.300 0.035 0.000 2.639 624 W HA 0.364 5.020 4.660 -0.007 0.000 0.347 624 W C -0.590 175.943 176.519 0.023 0.000 1.067 624 W CA -0.078 57.318 57.345 0.086 0.000 1.218 624 W CB 1.521 31.058 29.460 0.128 0.000 1.393 624 W HN 0.765 nan 8.180 nan 0.000 0.557 625 D N -1.479 119.077 120.400 0.260 0.000 2.710 625 D HA 0.423 5.059 4.640 -0.007 0.000 0.276 625 D C -2.053 174.288 176.300 0.069 0.000 1.267 625 D CA -0.778 53.281 54.000 0.098 0.000 0.772 625 D CB 0.954 41.760 40.800 0.010 0.000 1.299 625 D HN 0.085 nan 8.370 nan 0.000 0.421 626 V N 0.386 120.287 119.914 -0.021 0.000 2.350 626 V HA 0.485 4.601 4.120 -0.007 0.000 0.285 626 V C 0.125 176.149 176.094 -0.118 0.000 1.014 626 V CA -0.771 61.484 62.300 -0.075 0.000 0.831 626 V CB 1.027 32.758 31.823 -0.154 0.000 1.000 626 V HN 0.628 nan 8.190 nan 0.000 0.433 627 K N 5.756 126.087 120.400 -0.115 0.000 2.098 627 K HA 0.862 5.177 4.320 -0.007 0.000 0.261 627 K C -0.619 175.846 176.600 -0.225 0.000 0.987 627 K CA -0.582 55.611 56.287 -0.157 0.000 0.916 627 K CB 1.152 33.567 32.500 -0.142 0.000 1.039 627 K HN 0.795 nan 8.250 nan 0.000 0.455 628 M N 1.848 121.245 119.600 -0.339 0.000 2.274 628 M HA 0.398 4.874 4.480 -0.007 0.000 0.272 628 M C -1.665 174.041 176.300 -0.991 0.000 1.053 628 M CA -0.896 54.020 55.300 -0.641 0.000 0.978 628 M CB 1.948 34.168 32.600 -0.632 0.000 1.836 628 M HN 0.291 nan 8.290 nan 0.000 0.484 629 K N 2.647 122.531 120.400 -0.860 0.000 2.203 629 K HA 0.778 5.094 4.320 -0.007 0.000 0.251 629 K C -1.531 174.648 176.600 -0.703 0.000 0.944 629 K CA -0.635 55.281 56.287 -0.620 0.000 0.829 629 K CB 2.438 34.790 32.500 -0.247 0.000 1.125 629 K HN 0.604 nan 8.250 nan 0.000 0.430 630 W N 1.054 122.403 121.300 0.081 0.000 3.022 630 W HA 0.267 4.923 4.660 -0.007 0.000 0.335 630 W C -0.545 176.025 176.519 0.085 0.000 1.133 630 W CA -0.669 56.725 57.345 0.082 0.000 1.219 630 W CB 1.655 31.161 29.460 0.075 0.000 1.409 630 W HN 0.463 nan 8.180 nan 0.000 0.507 631 D N 0.890 121.461 120.400 0.286 0.000 2.312 631 D HA 0.495 5.131 4.640 -0.007 0.000 0.248 631 D C -0.772 175.642 176.300 0.191 0.000 1.086 631 D CA -0.081 54.043 54.000 0.208 0.000 0.948 631 D CB 2.762 43.654 40.800 0.154 0.000 1.162 631 D HN -0.083 nan 8.370 nan 0.000 0.446 632 V N 1.603 121.594 119.914 0.129 0.000 2.733 632 V HA 0.224 4.339 4.120 -0.007 0.000 0.306 632 V C -0.291 175.837 176.094 0.055 0.000 1.084 632 V CA -0.799 61.557 62.300 0.093 0.000 0.905 632 V CB 2.403 34.282 31.823 0.094 0.000 1.010 632 V HN 0.528 nan 8.190 nan 0.000 0.424 633 K N 2.154 122.583 120.400 0.049 0.000 2.238 633 K HA 0.766 5.082 4.320 -0.007 0.000 0.239 633 K C -0.305 176.310 176.600 0.024 0.000 0.987 633 K CA -0.554 55.754 56.287 0.035 0.000 0.857 633 K CB 1.885 34.412 32.500 0.044 0.000 1.154 633 K HN 0.554 nan 8.250 nan 0.000 0.439 634 S N 0.681 116.391 115.700 0.018 0.000 2.448 634 S HA 0.373 4.838 4.470 -0.007 0.000 0.279 634 S C -0.170 174.438 174.600 0.014 0.000 1.195 634 S CA -0.820 57.388 58.200 0.014 0.000 1.051 634 S CB -0.257 62.948 63.200 0.010 0.000 0.948 634 S HN 0.601 nan 8.310 nan 0.000 0.493 635 c N 0.000 118.605 118.600 0.008 0.000 2.653 635 c HA 0.000 4.566 4.570 -0.007 0.000 0.325 635 c CA 0.000 56.334 56.329 0.009 0.000 1.963 635 c CB 0.000 42.520 42.510 0.017 0.000 2.134 635 c HN 0.000 nan 8.230 nan 0.000 0.568