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 1nsz_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIKIRDFGLG SDLISLTNKA GVTISFTNLG ARIVDWQKDG KHLILGFDSA DATA SEQUENCE KEYLEKDAYP GATVGPTAGR IKDGLVKISG KDYILNQNEG PQTLHGGEES DATA SEQUENCE IHTKLWTYEV TDLGAEVQVK FSLVSNDGTN GYPGKIEMSV THSFDDDNKW DATA SEQUENCE KIHYEAISDK DTVFNPTGNV YFNLNGDASE SVENHGLRLA ASRFVPLKDQ DATA SEQUENCE TEIVRGDIVD IKNTDLDFRQ EKQLSNAFNS NMEQVQLVKG IDHPFLLDQL DATA SEQUENCE GLDKEQARLT LDDTSISVFT DQPSIVIFTA NFGDLGTLYH EKKQVHHGGI DATA SEQUENCE TFECQVSPGS EQIPELGDIS LKAGEKYQAT TIYSLHTKLE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.635 174.600 0.058 0.000 1.055 2 S CA 0.000 58.230 58.200 0.051 0.000 1.107 2 S CB 0.000 63.225 63.200 0.041 0.000 0.593 3 I N 1.346 121.946 120.570 0.050 0.000 2.545 3 I HA 0.611 4.776 4.170 -0.008 0.000 0.292 3 I C -0.662 175.480 176.117 0.041 0.000 1.040 3 I CA -0.646 60.684 61.300 0.050 0.000 1.068 3 I CB 2.088 40.121 38.000 0.056 0.000 1.251 3 I HN 0.466 nan 8.210 nan 0.000 0.424 4 K N 6.656 127.076 120.400 0.033 0.000 2.468 4 K HA 0.651 4.966 4.320 -0.008 0.000 0.252 4 K C -1.271 175.348 176.600 0.031 0.000 0.932 4 K CA -0.592 55.714 56.287 0.031 0.000 0.794 4 K CB 2.983 35.497 32.500 0.023 0.000 1.241 4 K HN 0.487 nan 8.250 nan 0.000 0.428 5 I N 3.344 123.943 120.570 0.049 0.000 2.433 5 I HA 0.461 4.627 4.170 -0.008 0.000 0.292 5 I C 0.092 176.250 176.117 0.069 0.000 1.001 5 I CA -0.690 60.647 61.300 0.063 0.000 1.119 5 I CB 1.701 39.766 38.000 0.108 0.000 1.289 5 I HN 0.500 nan 8.210 nan 0.000 0.438 6 R N 2.839 123.382 120.500 0.073 0.000 2.817 6 R HA 0.519 4.854 4.340 -0.008 0.000 0.268 6 R C -1.451 174.929 176.300 0.133 0.000 1.027 6 R CA -0.916 55.240 56.100 0.093 0.000 0.928 6 R CB 1.392 31.742 30.300 0.083 0.000 1.228 6 R HN 0.418 nan 8.270 nan 0.000 0.469 7 D N 0.483 120.965 120.400 0.137 0.000 2.390 7 D HA 0.009 4.644 4.640 -0.008 0.000 0.249 7 D C -0.524 175.922 176.300 0.243 0.000 1.144 7 D CA -0.139 53.957 54.000 0.161 0.000 0.880 7 D CB 0.533 41.398 40.800 0.109 0.000 1.182 7 D HN 0.483 nan 8.370 nan 0.000 0.451 8 F N 2.875 122.858 119.950 0.054 0.000 2.682 8 F HA 0.401 4.923 4.527 -0.008 0.000 0.308 8 F C 0.572 176.406 175.800 0.056 0.000 1.093 8 F CA 0.830 58.862 58.000 0.054 0.000 1.244 8 F CB 0.163 39.192 39.000 0.049 0.000 1.052 8 F HN 0.604 nan 8.300 nan 0.000 0.573 9 G N 0.553 109.364 108.800 0.020 0.000 2.674 9 G HA2 -0.053 3.902 3.960 -0.008 0.000 0.686 9 G HA3 -0.053 3.902 3.960 -0.008 0.000 0.686 9 G C 0.179 175.079 174.900 -0.000 0.000 1.195 9 G CA -0.594 44.472 45.100 -0.057 0.000 0.776 9 G HN 0.536 nan 8.290 nan 0.000 0.654 10 L N -0.162 121.060 121.223 -0.001 0.000 4.232 10 L HA -0.224 4.111 4.340 -0.008 0.000 0.415 10 L C 2.134 179.035 176.870 0.051 0.000 1.168 10 L CA 1.681 56.531 54.840 0.017 0.000 0.966 10 L CB -1.419 40.646 42.059 0.010 0.000 2.052 10 L HN 3.004 nan 8.230 nan 0.000 0.887 11 G N -1.013 107.827 108.800 0.067 0.000 2.176 11 G HA2 -0.307 3.648 3.960 -0.008 0.000 0.253 11 G HA3 -0.307 3.648 3.960 -0.008 0.000 0.253 11 G C 0.323 175.303 174.900 0.134 0.000 0.979 11 G CA 0.612 45.766 45.100 0.089 0.000 0.641 11 G HN 0.996 nan 8.290 nan 0.000 0.530 12 S N 0.091 115.884 115.700 0.156 0.000 2.603 12 S HA 0.648 5.113 4.470 -0.008 0.000 0.268 12 S C -0.477 174.273 174.600 0.251 0.000 1.317 12 S CA -0.224 58.107 58.200 0.217 0.000 1.012 12 S CB 2.132 65.485 63.200 0.254 0.000 0.926 12 S HN 0.165 nan 8.310 nan 0.000 0.539 13 D N 0.253 120.795 120.400 0.237 0.000 2.269 13 D HA 0.553 5.188 4.640 -0.008 0.000 0.244 13 D C -1.040 175.292 176.300 0.053 0.000 0.992 13 D CA -0.462 53.651 54.000 0.187 0.000 0.894 13 D CB 1.616 42.546 40.800 0.216 0.000 1.248 13 D HN 0.464 nan 8.370 nan 0.000 0.468 14 L N 1.815 123.036 121.223 -0.003 0.000 2.325 14 L HA 0.499 4.834 4.340 -0.008 0.000 0.281 14 L C -1.390 175.403 176.870 -0.127 0.000 1.004 14 L CA -0.408 54.302 54.840 -0.218 0.000 0.823 14 L CB 0.988 42.886 42.059 -0.269 0.000 1.236 14 L HN 0.250 nan 8.230 nan 0.000 0.415 15 I N 4.086 124.565 120.570 -0.153 0.000 2.355 15 I HA 0.426 4.592 4.170 -0.008 0.000 0.288 15 I C -0.180 175.879 176.117 -0.095 0.000 0.999 15 I CA 0.159 61.413 61.300 -0.078 0.000 1.163 15 I CB 1.607 39.559 38.000 -0.080 0.000 1.316 15 I HN 0.515 nan 8.210 nan 0.000 0.454 16 S N 7.167 122.820 115.700 -0.078 0.000 2.449 16 S HA 0.698 5.164 4.470 -0.008 0.000 0.310 16 S C -0.381 174.198 174.600 -0.036 0.000 1.096 16 S CA -0.678 57.456 58.200 -0.110 0.000 1.095 16 S CB 0.899 64.043 63.200 -0.093 0.000 1.007 16 S HN 0.345 nan 8.310 nan 0.000 0.474 17 L N 2.819 124.014 121.223 -0.047 0.000 2.333 17 L HA 0.582 4.917 4.340 -0.008 0.000 0.280 17 L C -0.249 176.693 176.870 0.119 0.000 1.004 17 L CA -0.575 54.308 54.840 0.072 0.000 0.820 17 L CB 1.674 43.842 42.059 0.181 0.000 1.247 17 L HN 0.461 nan 8.230 nan 0.000 0.416 18 T N 2.020 116.660 114.554 0.144 0.000 2.809 18 T HA 0.311 4.657 4.350 -0.008 0.000 0.284 18 T C -0.099 174.704 174.700 0.171 0.000 0.992 18 T CA -0.759 61.441 62.100 0.167 0.000 0.957 18 T CB 1.230 70.155 68.868 0.095 0.000 0.942 18 T HN 0.685 nan 8.240 nan 0.000 0.439 19 N N 2.456 121.283 118.700 0.211 0.000 2.495 19 N HA 0.299 5.034 4.740 -0.008 0.000 0.294 19 N C 1.012 176.552 175.510 0.049 0.000 1.276 19 N CA -0.767 52.330 53.050 0.079 0.000 0.973 19 N CB 0.578 39.010 38.487 -0.092 0.000 1.143 19 N HN 0.233 nan 8.380 nan 0.000 0.589 20 K N -0.982 119.421 120.400 0.004 0.000 2.152 20 K HA 0.001 4.316 4.320 -0.008 0.000 0.206 20 K C 1.494 178.106 176.600 0.020 0.000 1.048 20 K CA 1.690 57.982 56.287 0.008 0.000 0.933 20 K CB -0.428 32.067 32.500 -0.008 0.000 0.721 20 K HN 0.649 nan 8.250 nan 0.000 0.447 21 A N -0.418 122.417 122.820 0.024 0.000 2.238 21 A HA 0.203 4.518 4.320 -0.008 0.000 0.208 21 A C 1.336 178.956 177.584 0.059 0.000 1.177 21 A CA 0.828 52.888 52.037 0.038 0.000 0.804 21 A CB -0.372 18.651 19.000 0.039 0.000 0.823 21 A HN 0.407 nan 8.150 nan 0.000 0.482 22 G N -1.688 107.157 108.800 0.075 0.000 2.157 22 G HA2 -0.197 3.758 3.960 -0.008 0.000 0.248 22 G HA3 -0.197 3.758 3.960 -0.008 0.000 0.248 22 G C 0.146 175.114 174.900 0.114 0.000 0.979 22 G CA 0.131 45.277 45.100 0.077 0.000 0.650 22 G HN 0.777 nan 8.290 nan 0.000 0.529 23 V N 1.174 121.203 119.914 0.191 0.000 2.546 23 V HA 0.628 4.743 4.120 -0.008 0.000 0.284 23 V C 0.684 176.974 176.094 0.327 0.000 1.050 23 V CA 0.264 62.731 62.300 0.279 0.000 0.981 23 V CB 1.631 33.725 31.823 0.451 0.000 0.990 23 V HN 0.274 nan 8.190 nan 0.000 0.474 24 T N 6.143 120.814 114.554 0.195 0.000 2.779 24 T HA 0.637 4.982 4.350 -0.008 0.000 0.280 24 T C -0.515 174.132 174.700 -0.087 0.000 0.987 24 T CA -0.138 62.002 62.100 0.066 0.000 0.966 24 T CB 1.212 70.092 68.868 0.021 0.000 0.933 24 T HN 0.529 nan 8.240 nan 0.000 0.442 25 I N 3.032 123.365 120.570 -0.396 0.000 2.608 25 I HA 0.647 4.812 4.170 -0.008 0.000 0.295 25 I C -0.625 174.983 176.117 -0.850 0.000 1.049 25 I CA -0.417 60.377 61.300 -0.842 0.000 1.063 25 I CB 1.563 38.608 38.000 -1.592 0.000 1.248 25 I HN 0.746 nan 8.210 nan 0.000 0.424 26 S N 5.572 120.643 115.700 -1.048 0.000 2.541 26 S HA 0.736 5.201 4.470 -0.008 0.000 0.280 26 S C -1.127 172.723 174.600 -1.249 0.000 1.112 26 S CA -0.618 57.034 58.200 -0.912 0.000 0.925 26 S CB 1.503 64.404 63.200 -0.497 0.000 1.067 26 S HN 0.404 nan 8.310 nan 0.000 0.479 27 F N 0.343 120.035 119.950 -0.430 0.000 2.611 27 F HA 0.807 5.329 4.527 -0.008 0.000 0.324 27 F C 0.558 176.104 175.800 -0.424 0.000 1.061 27 F CA -0.799 56.927 58.000 -0.456 0.000 0.954 27 F CB 2.289 41.079 39.000 -0.351 0.000 1.301 27 F HN 0.675 nan 8.300 nan 0.000 0.482 28 T N 0.207 114.614 114.554 -0.244 0.000 2.876 28 T HA 0.226 4.571 4.350 -0.008 0.000 0.289 28 T C 0.492 175.060 174.700 -0.221 0.000 1.014 28 T CA -0.786 61.163 62.100 -0.253 0.000 0.986 28 T CB 0.837 69.504 68.868 -0.334 0.000 1.021 28 T HN 0.703 nan 8.240 nan 0.000 0.458 29 N N 3.527 122.242 118.700 0.024 0.000 2.512 29 N HA -0.022 4.714 4.740 -0.008 0.000 0.183 29 N C 0.699 176.254 175.510 0.075 0.000 1.073 29 N CA 0.074 53.232 53.050 0.179 0.000 0.911 29 N CB -0.482 38.324 38.487 0.531 0.000 0.964 29 N HN 0.477 nan 8.380 nan 0.000 0.447 30 L N 1.148 122.391 121.223 0.033 0.000 2.536 30 L HA 0.369 4.704 4.340 -0.008 0.000 0.282 30 L C 0.976 177.805 176.870 -0.069 0.000 1.147 30 L CA 0.773 55.648 54.840 0.059 0.000 0.936 30 L CB -0.536 41.570 42.059 0.077 0.000 1.279 30 L HN 0.451 nan 8.230 nan 0.000 0.461 31 G N 3.504 112.304 108.800 -0.001 0.000 2.132 31 G HA2 -0.066 3.889 3.960 -0.008 0.000 0.234 31 G HA3 -0.066 3.889 3.960 -0.008 0.000 0.234 31 G C 0.688 175.224 174.900 -0.607 0.000 0.989 31 G CA -0.061 44.978 45.100 -0.101 0.000 0.676 31 G HN 1.994 nan 8.290 nan 0.000 0.522 32 A N -1.009 121.120 122.820 -1.151 0.000 2.261 32 A HA -0.040 4.275 4.320 -0.008 0.000 0.282 32 A C 0.735 177.819 177.584 -0.834 0.000 1.403 32 A CA 2.536 53.586 52.037 -1.645 0.000 0.753 32 A CB -1.158 16.633 19.000 -2.015 0.000 1.125 32 A HN 1.989 nan 8.150 nan 0.000 0.358 33 R N 0.571 120.673 120.500 -0.662 0.000 2.740 33 R HA 0.753 5.088 4.340 -0.008 0.000 0.282 33 R C -0.317 175.795 176.300 -0.313 0.000 0.969 33 R CA -0.935 54.945 56.100 -0.365 0.000 0.918 33 R CB 1.090 31.186 30.300 -0.341 0.000 1.175 33 R HN 0.730 nan 8.270 nan 0.000 0.464 34 I N 4.752 125.167 120.570 -0.259 0.000 2.416 34 I HA 0.047 4.212 4.170 -0.008 0.000 0.288 34 I C 0.167 176.046 176.117 -0.397 0.000 1.051 34 I CA -0.152 60.883 61.300 -0.443 0.000 1.375 34 I CB 1.412 39.012 38.000 -0.666 0.000 1.407 34 I HN 0.575 nan 8.210 nan 0.000 0.516 35 V N 5.774 125.393 119.914 -0.493 0.000 2.922 35 V HA 0.196 4.311 4.120 -0.008 0.000 0.242 35 V C 0.180 176.146 176.094 -0.214 0.000 1.094 35 V CA 0.723 62.863 62.300 -0.266 0.000 1.106 35 V CB -0.173 31.441 31.823 -0.349 0.000 0.799 35 V HN 0.789 nan 8.190 nan 0.000 0.474 36 D N -2.639 117.547 120.400 -0.356 0.000 2.609 36 D HA 0.386 5.021 4.640 -0.008 0.000 0.239 36 D C -2.359 173.802 176.300 -0.232 0.000 1.229 36 D CA -0.388 53.489 54.000 -0.205 0.000 0.808 36 D CB 2.250 42.987 40.800 -0.104 0.000 1.448 36 D HN -0.063 nan 8.370 nan 0.000 0.433 37 W N 3.530 124.676 121.300 -0.257 0.000 3.268 37 W HA 0.360 5.015 4.660 -0.008 0.000 0.330 37 W C -1.692 174.781 176.519 -0.077 0.000 1.074 37 W CA -0.571 56.610 57.345 -0.274 0.000 1.263 37 W CB 0.537 29.814 29.460 -0.305 0.000 1.250 37 W HN 0.478 nan 8.180 nan 0.000 0.425 38 Q N 3.325 123.206 119.800 0.135 0.000 2.389 38 Q HA 0.743 5.078 4.340 -0.008 0.000 0.277 38 Q C -1.693 174.288 176.000 -0.032 0.000 1.082 38 Q CA -1.217 54.583 55.803 -0.004 0.000 0.810 38 Q CB 3.634 32.356 28.738 -0.026 0.000 1.374 38 Q HN 0.336 nan 8.270 nan 0.000 0.422 39 K N 1.277 121.624 120.400 -0.088 0.000 2.471 39 K HA 0.227 4.543 4.320 -0.008 0.000 0.252 39 K C -1.116 175.442 176.600 -0.070 0.000 0.938 39 K CA -0.416 55.833 56.287 -0.063 0.000 0.796 39 K CB 1.077 33.530 32.500 -0.079 0.000 1.161 39 K HN 0.726 nan 8.250 nan 0.000 0.425 40 D N 3.577 123.950 120.400 -0.045 0.000 2.686 40 D HA -0.202 4.433 4.640 -0.008 0.000 0.235 40 D C 0.620 176.876 176.300 -0.074 0.000 1.160 40 D CA 1.821 55.792 54.000 -0.047 0.000 0.645 40 D CB -1.188 39.588 40.800 -0.039 0.000 1.039 40 D HN 1.095 nan 8.370 nan 0.000 0.423 41 G N -0.397 108.348 108.800 -0.093 0.000 2.168 41 G HA2 -0.386 3.569 3.960 -0.008 0.000 0.263 41 G HA3 -0.386 3.569 3.960 -0.008 0.000 0.263 41 G C 0.311 175.071 174.900 -0.234 0.000 0.977 41 G CA 0.968 45.982 45.100 -0.144 0.000 0.659 41 G HN 0.652 nan 8.290 nan 0.000 0.533 42 K N 0.589 120.864 120.400 -0.208 0.000 2.221 42 K HA 0.566 4.881 4.320 -0.008 0.000 0.258 42 K C 0.111 176.563 176.600 -0.246 0.000 0.944 42 K CA -0.963 55.178 56.287 -0.244 0.000 0.823 42 K CB 0.608 33.032 32.500 -0.126 0.000 1.113 42 K HN 0.190 nan 8.250 nan 0.000 0.431 43 H N 4.773 123.822 119.070 -0.035 0.000 2.683 43 H HA 0.098 4.649 4.556 -0.008 0.000 0.339 43 H C 0.646 175.976 175.328 0.003 0.000 1.081 43 H CA 0.103 56.142 56.048 -0.015 0.000 1.432 43 H CB 0.964 30.738 29.762 0.021 0.000 1.462 43 H HN 0.573 nan 8.280 nan 0.000 0.557 44 L N 3.356 124.659 121.223 0.134 0.000 2.513 44 L HA 0.207 4.542 4.340 -0.008 0.000 0.222 44 L C 1.025 178.039 176.870 0.241 0.000 1.096 44 L CA 0.486 55.397 54.840 0.119 0.000 0.857 44 L CB 0.196 42.213 42.059 -0.070 0.000 1.026 44 L HN 0.471 nan 8.230 nan 0.000 0.469 45 I N -3.401 117.268 120.570 0.165 0.000 3.108 45 I HA 0.419 4.584 4.170 -0.008 0.000 0.312 45 I C -0.786 175.316 176.117 -0.026 0.000 1.095 45 I CA -1.019 60.304 61.300 0.038 0.000 1.000 45 I CB 1.907 39.856 38.000 -0.084 0.000 1.229 45 I HN -0.260 nan 8.210 nan 0.000 0.454 46 L N 2.172 123.326 121.223 -0.116 0.000 2.350 46 L HA 0.844 5.179 4.340 -0.008 0.000 0.275 46 L C 0.365 177.128 176.870 -0.179 0.000 1.099 46 L CA -0.280 54.395 54.840 -0.275 0.000 0.808 46 L CB 1.107 42.801 42.059 -0.609 0.000 1.149 46 L HN 0.983 nan 8.230 nan 0.000 0.442 47 G N 1.559 110.235 108.800 -0.207 0.000 2.547 47 G HA2 0.488 4.443 3.960 -0.008 0.000 0.291 47 G HA3 0.488 4.443 3.960 -0.008 0.000 0.291 47 G C -1.584 172.989 174.900 -0.546 0.000 1.471 47 G CA -0.634 44.311 45.100 -0.258 0.000 0.798 47 G HN 0.298 nan 8.290 nan 0.000 0.504 48 F N -0.604 119.212 119.950 -0.224 0.000 2.461 48 F HA 0.437 4.959 4.527 -0.008 0.000 0.337 48 F C 1.025 176.874 175.800 0.082 0.000 1.079 48 F CA -0.851 56.933 58.000 -0.361 0.000 1.032 48 F CB 1.678 40.225 39.000 -0.756 0.000 1.327 48 F HN 0.341 nan 8.300 nan 0.000 0.491 49 D N -0.488 120.076 120.400 0.274 0.000 2.360 49 D HA 0.070 4.705 4.640 -0.008 0.000 0.210 49 D C -0.084 176.260 176.300 0.073 0.000 1.047 49 D CA 0.583 54.748 54.000 0.275 0.000 0.854 49 D CB 0.549 41.475 40.800 0.210 0.000 0.936 49 D HN 0.391 nan 8.370 nan 0.000 0.514 50 S N -1.307 114.250 115.700 -0.239 0.000 2.588 50 S HA 0.552 5.017 4.470 -0.008 0.000 0.269 50 S C 0.718 174.888 174.600 -0.717 0.000 1.157 50 S CA -0.305 57.343 58.200 -0.919 0.000 0.824 50 S CB 1.810 64.727 63.200 -0.471 0.000 1.126 50 S HN -0.105 nan 8.310 nan 0.000 0.464 51 A N 1.506 123.793 122.820 -0.888 0.000 1.908 51 A HA -0.067 4.248 4.320 -0.008 0.000 0.218 51 A C 1.996 179.553 177.584 -0.045 0.000 1.181 51 A CA 2.102 54.028 52.037 -0.185 0.000 0.627 51 A CB -1.054 17.896 19.000 -0.083 0.000 0.818 51 A HN 0.908 nan 8.150 nan 0.000 0.445 52 K N -0.249 120.056 120.400 -0.158 0.000 2.103 52 K HA -0.186 4.130 4.320 -0.008 0.000 0.207 52 K C 1.936 178.413 176.600 -0.205 0.000 1.048 52 K CA 1.717 57.917 56.287 -0.144 0.000 0.930 52 K CB -0.147 32.259 32.500 -0.157 0.000 0.716 52 K HN 0.661 nan 8.250 nan 0.000 0.444 53 E N -0.930 119.084 120.200 -0.310 0.000 2.077 53 E HA -0.198 4.147 4.350 -0.008 0.000 0.193 53 E C 1.831 177.990 176.600 -0.735 0.000 0.989 53 E CA 1.316 57.329 56.400 -0.645 0.000 0.800 53 E CB -0.099 29.083 29.700 -0.864 0.000 0.746 53 E HN 0.398 nan 8.360 nan 0.000 0.452 54 Y N 0.800 120.932 120.300 -0.280 0.000 2.181 54 Y HA -0.191 4.354 4.550 -0.008 0.000 0.288 54 Y C 2.219 178.065 175.900 -0.090 0.000 1.146 54 Y CA 0.986 59.072 58.100 -0.023 0.000 1.164 54 Y CB -0.121 38.448 38.460 0.183 0.000 0.982 54 Y HN 0.015 nan 8.280 nan 0.000 0.515 55 L N -0.550 120.703 121.223 0.050 0.000 2.141 55 L HA -0.178 4.157 4.340 -0.008 0.000 0.209 55 L C 1.936 178.752 176.870 -0.091 0.000 1.094 55 L CA 1.422 56.253 54.840 -0.014 0.000 0.763 55 L CB -0.366 41.680 42.059 -0.021 0.000 0.908 55 L HN 0.304 nan 8.230 nan 0.000 0.437 56 E N -0.342 119.754 120.200 -0.172 0.000 2.216 56 E HA -0.074 4.271 4.350 -0.008 0.000 0.192 56 E C 1.952 178.410 176.600 -0.236 0.000 0.973 56 E CA 0.467 56.750 56.400 -0.194 0.000 0.851 56 E CB 0.360 29.931 29.700 -0.216 0.000 0.804 56 E HN 0.423 nan 8.360 nan 0.000 0.477 57 K N -0.119 120.063 120.400 -0.365 0.000 2.161 57 K HA 0.043 4.358 4.320 -0.008 0.000 0.205 57 K C 0.130 176.616 176.600 -0.190 0.000 1.035 57 K CA 0.620 56.680 56.287 -0.379 0.000 0.970 57 K CB 0.533 32.587 32.500 -0.743 0.000 0.866 57 K HN -0.119 nan 8.250 nan 0.000 0.461 58 D N -1.431 118.918 120.400 -0.086 0.000 2.614 58 D HA 0.200 4.835 4.640 -0.008 0.000 0.203 58 D C -0.966 175.485 176.300 0.251 0.000 1.312 58 D CA -0.263 53.789 54.000 0.086 0.000 0.889 58 D CB 1.582 42.465 40.800 0.138 0.000 1.615 58 D HN 0.079 nan 8.370 nan 0.000 0.567 59 A N 3.222 126.117 122.820 0.126 0.000 2.251 59 A HA 0.094 4.409 4.320 -0.008 0.000 0.209 59 A C 1.045 178.829 177.584 0.334 0.000 1.187 59 A CA 0.451 52.636 52.037 0.246 0.000 0.823 59 A CB -0.391 18.692 19.000 0.139 0.000 0.846 59 A HN 0.658 nan 8.150 nan 0.000 0.486 60 Y N 0.426 120.957 120.300 0.385 0.000 2.347 60 Y HA 0.043 4.588 4.550 -0.009 0.000 0.294 60 Y C -1.314 174.789 175.900 0.338 0.000 1.117 60 Y CA -0.671 57.602 58.100 0.287 0.000 1.184 60 Y CB -0.779 37.845 38.460 0.273 0.000 1.047 60 Y HN 0.170 nan 8.280 nan 0.000 0.546 61 P HA -0.027 nan 4.420 nan 0.000 0.260 61 P C 0.753 178.285 177.300 0.387 0.000 1.185 61 P CA 2.051 65.495 63.100 0.574 0.000 0.763 61 P CB 0.262 32.226 31.700 0.440 0.000 0.776 62 G N 2.099 111.046 108.800 0.245 0.000 2.212 62 G HA2 -0.232 3.723 3.960 -0.008 0.000 0.266 62 G HA3 -0.232 3.723 3.960 -0.008 0.000 0.266 62 G C 0.480 175.417 174.900 0.062 0.000 0.978 62 G CA 0.138 45.294 45.100 0.095 0.000 0.632 62 G HN 0.869 nan 8.290 nan 0.000 0.537 63 A N -0.123 122.758 122.820 0.102 0.000 2.304 63 A HA 0.706 5.021 4.320 -0.008 0.000 0.271 63 A C 0.680 178.300 177.584 0.061 0.000 1.091 63 A CA 0.906 52.979 52.037 0.060 0.000 0.812 63 A CB 0.443 19.547 19.000 0.172 0.000 1.056 63 A HN 0.708 nan 8.150 nan 0.000 0.489 64 T N 1.402 115.960 114.554 0.008 0.000 2.761 64 T HA 0.458 4.803 4.350 -0.008 0.000 0.296 64 T C 0.101 174.856 174.700 0.091 0.000 0.934 64 T CA 0.032 62.158 62.100 0.044 0.000 1.091 64 T CB 0.044 68.859 68.868 -0.089 0.000 0.896 64 T HN 1.061 nan 8.240 nan 0.000 0.515 65 V N 1.222 121.127 119.914 -0.015 0.000 2.715 65 V HA 1.091 5.206 4.120 -0.008 0.000 0.310 65 V C 0.238 176.248 176.094 -0.141 0.000 1.054 65 V CA -0.383 61.848 62.300 -0.115 0.000 0.928 65 V CB 1.368 32.870 31.823 -0.536 0.000 1.007 65 V HN 1.081 nan 8.190 nan 0.000 0.437 66 G N 3.162 111.917 108.800 -0.075 0.000 2.336 66 G HA2 0.417 4.372 3.960 -0.008 0.000 0.286 66 G HA3 0.417 4.372 3.960 -0.008 0.000 0.286 66 G C -2.908 171.913 174.900 -0.130 0.000 1.269 66 G CA 0.146 45.139 45.100 -0.177 0.000 0.873 66 G HN 0.467 nan 8.290 nan 0.000 0.494 67 P HA 0.077 nan 4.420 nan 0.000 0.220 67 P C 0.902 177.893 177.300 -0.516 0.000 1.148 67 P CA 1.777 64.595 63.100 -0.470 0.000 0.803 67 P CB -0.082 31.350 31.700 -0.447 0.000 0.782 68 T N -2.764 111.649 114.554 -0.236 0.000 2.792 68 T HA 0.743 5.088 4.350 -0.008 0.000 0.280 68 T C -0.223 174.441 174.700 -0.060 0.000 0.990 68 T CA -1.064 60.961 62.100 -0.125 0.000 0.960 68 T CB 1.842 70.752 68.868 0.070 0.000 0.939 68 T HN 0.037 nan 8.240 nan 0.000 0.439 69 A N 2.642 125.397 122.820 -0.108 0.000 2.331 69 A HA 0.897 5.212 4.320 -0.008 0.000 0.283 69 A C 1.078 178.716 177.584 0.091 0.000 1.142 69 A CA 0.291 52.315 52.037 -0.021 0.000 0.812 69 A CB -0.430 18.477 19.000 -0.155 0.000 1.074 69 A HN 2.238 nan 8.150 nan 0.000 0.497 70 G N 1.383 110.335 108.800 0.252 0.000 2.549 70 G HA2 -0.052 3.903 3.960 -0.008 0.000 0.404 70 G HA3 -0.052 3.903 3.960 -0.008 0.000 0.404 70 G C -0.536 174.306 174.900 -0.096 0.000 1.292 70 G CA -0.610 44.477 45.100 -0.021 0.000 0.935 70 G HN 0.948 nan 8.290 nan 0.000 0.512 71 R N -0.723 119.703 120.500 -0.122 0.000 2.312 71 R HA 0.605 4.940 4.340 -0.008 0.000 0.311 71 R C -0.137 176.132 176.300 -0.053 0.000 1.004 71 R CA -0.519 55.521 56.100 -0.100 0.000 0.902 71 R CB 1.107 31.337 30.300 -0.117 0.000 1.073 71 R HN 0.419 nan 8.270 nan 0.000 0.457 72 I N 2.914 123.467 120.570 -0.030 0.000 2.355 72 I HA 0.173 4.338 4.170 -0.008 0.000 0.288 72 I C 0.279 176.383 176.117 -0.022 0.000 0.999 72 I CA -0.661 60.629 61.300 -0.017 0.000 1.163 72 I CB 1.494 39.494 38.000 -0.001 0.000 1.316 72 I HN 0.371 nan 8.210 nan 0.000 0.454 73 K N 6.647 127.033 120.400 -0.025 0.000 2.491 73 K HA -0.094 4.221 4.320 -0.008 0.000 0.279 73 K C 0.076 176.666 176.600 -0.017 0.000 1.026 73 K CA 0.555 56.828 56.287 -0.023 0.000 1.070 73 K CB 0.260 32.745 32.500 -0.024 0.000 0.887 73 K HN 0.636 nan 8.250 nan 0.000 0.481 74 D N 2.985 123.376 120.400 -0.016 0.000 3.070 74 D HA -0.210 4.425 4.640 -0.008 0.000 0.220 74 D C 0.665 176.957 176.300 -0.013 0.000 1.176 74 D CA 1.533 55.525 54.000 -0.013 0.000 0.924 74 D CB -1.308 39.485 40.800 -0.012 0.000 1.124 74 D HN 1.042 nan 8.370 nan 0.000 0.411 75 G N -0.043 108.748 108.800 -0.015 0.000 2.187 75 G HA2 -0.331 3.624 3.960 -0.008 0.000 0.261 75 G HA3 -0.331 3.624 3.960 -0.008 0.000 0.261 75 G C 0.209 175.092 174.900 -0.028 0.000 1.000 75 G CA 0.589 45.675 45.100 -0.023 0.000 0.718 75 G HN 0.528 nan 8.290 nan 0.000 0.519 76 L N 0.843 122.057 121.223 -0.016 0.000 2.282 76 L HA 0.699 5.034 4.340 -0.008 0.000 0.288 76 L C 0.525 177.399 176.870 0.006 0.000 1.033 76 L CA -1.032 53.806 54.840 -0.003 0.000 0.807 76 L CB 1.487 43.546 42.059 -0.001 0.000 1.209 76 L HN 0.275 nan 8.230 nan 0.000 0.423 77 V N 1.491 121.421 119.914 0.027 0.000 2.914 77 V HA 0.598 4.713 4.120 -0.008 0.000 0.314 77 V C -0.843 175.310 176.094 0.098 0.000 1.084 77 V CA -1.073 61.251 62.300 0.039 0.000 0.963 77 V CB 2.041 33.868 31.823 0.007 0.000 1.025 77 V HN 0.660 nan 8.190 nan 0.000 0.432 78 K N 2.964 123.415 120.400 0.085 0.000 2.274 78 K HA 0.765 5.080 4.320 -0.008 0.000 0.262 78 K C -1.219 175.453 176.600 0.119 0.000 0.961 78 K CA -0.330 56.029 56.287 0.120 0.000 0.833 78 K CB 1.943 34.487 32.500 0.072 0.000 1.102 78 K HN 0.712 nan 8.250 nan 0.000 0.436 79 I N 2.499 123.190 120.570 0.202 0.000 2.447 79 I HA 0.068 4.233 4.170 -0.008 0.000 0.287 79 I C -0.089 176.125 176.117 0.161 0.000 1.023 79 I CA -0.587 60.779 61.300 0.110 0.000 1.083 79 I CB 1.977 39.908 38.000 -0.115 0.000 1.245 79 I HN 0.836 nan 8.210 nan 0.000 0.434 80 S N 3.333 119.086 115.700 0.089 0.000 3.559 80 S HA -0.224 4.241 4.470 -0.008 0.000 0.369 80 S C 1.041 175.689 174.600 0.081 0.000 0.987 80 S CA 0.586 58.832 58.200 0.078 0.000 1.187 80 S CB -2.069 61.175 63.200 0.073 0.000 0.914 80 S HN 1.819 nan 8.310 nan 0.000 0.480 81 G N -0.366 108.478 108.800 0.073 0.000 2.168 81 G HA2 -0.362 3.593 3.960 -0.008 0.000 0.263 81 G HA3 -0.362 3.593 3.960 -0.008 0.000 0.263 81 G C -0.140 174.793 174.900 0.055 0.000 0.977 81 G CA 0.884 46.016 45.100 0.054 0.000 0.659 81 G HN 1.050 nan 8.290 nan 0.000 0.533 82 K N 0.651 121.112 120.400 0.101 0.000 2.207 82 K HA 0.441 4.756 4.320 -0.008 0.000 0.255 82 K C -1.094 175.551 176.600 0.075 0.000 0.941 82 K CA -0.811 55.503 56.287 0.045 0.000 0.825 82 K CB 0.862 33.372 32.500 0.017 0.000 1.119 82 K HN 0.003 nan 8.250 nan 0.000 0.430 83 D N 2.537 122.902 120.400 -0.059 0.000 2.308 83 D HA 0.188 4.824 4.640 -0.008 0.000 0.251 83 D C -0.961 175.235 176.300 -0.174 0.000 1.127 83 D CA 0.453 54.435 54.000 -0.030 0.000 0.876 83 D CB 0.407 41.177 40.800 -0.051 0.000 1.176 83 D HN 0.293 nan 8.370 nan 0.000 0.446 84 Y N 0.792 121.068 120.300 -0.040 0.000 2.406 84 Y HA 0.434 4.983 4.550 -0.002 0.000 0.340 84 Y C 0.036 175.888 175.900 -0.080 0.000 0.975 84 Y CA -0.874 57.191 58.100 -0.059 0.000 1.056 84 Y CB 1.409 39.826 38.460 -0.071 0.000 1.210 84 Y HN 0.153 nan 8.280 nan 0.000 0.448 85 I N 4.966 125.569 120.570 0.054 0.000 2.312 85 I HA 0.320 4.485 4.170 -0.008 0.000 0.290 85 I C -0.528 175.567 176.117 -0.038 0.000 1.008 85 I CA -0.276 61.022 61.300 -0.003 0.000 1.226 85 I CB 0.610 38.602 38.000 -0.014 0.000 1.371 85 I HN 0.368 nan 8.210 nan 0.000 0.468 86 L N 5.100 126.261 121.223 -0.103 0.000 2.454 86 L HA 0.325 4.661 4.340 -0.008 0.000 0.256 86 L C 0.945 177.775 176.870 -0.065 0.000 1.136 86 L CA -0.702 54.027 54.840 -0.186 0.000 0.804 86 L CB 0.273 42.114 42.059 -0.363 0.000 1.181 86 L HN 0.616 nan 8.230 nan 0.000 0.469 87 N N 1.302 119.990 118.700 -0.020 0.000 2.412 87 N HA -0.056 4.679 4.740 -0.008 0.000 0.258 87 N C -0.994 174.542 175.510 0.043 0.000 1.236 87 N CA 0.215 53.288 53.050 0.038 0.000 0.882 87 N CB 0.551 39.093 38.487 0.091 0.000 1.066 87 N HN 0.530 nan 8.380 nan 0.000 0.465 88 Q N 2.075 121.896 119.800 0.035 0.000 2.340 88 Q HA 0.198 4.533 4.340 -0.008 0.000 0.259 88 Q C 0.113 176.141 176.000 0.046 0.000 0.964 88 Q CA -0.655 55.168 55.803 0.033 0.000 0.900 88 Q CB 0.940 29.687 28.738 0.016 0.000 1.228 88 Q HN 0.640 nan 8.270 nan 0.000 0.449 89 N N 1.633 120.368 118.700 0.057 0.000 2.170 89 N HA 0.001 4.736 4.740 -0.008 0.000 0.222 89 N C -0.577 174.967 175.510 0.058 0.000 1.218 89 N CA -0.083 53.009 53.050 0.069 0.000 0.889 89 N CB 0.889 39.441 38.487 0.109 0.000 1.083 89 N HN 0.549 nan 8.380 nan 0.000 0.520 90 E N 0.746 120.967 120.200 0.035 0.000 2.908 90 E HA 0.404 4.749 4.350 -0.008 0.000 0.291 90 E C 0.113 176.720 176.600 0.011 0.000 1.154 90 E CA -0.102 56.312 56.400 0.023 0.000 0.784 90 E CB 0.073 29.776 29.700 0.005 0.000 1.500 90 E HN 0.295 nan 8.360 nan 0.000 0.382 91 G N 4.387 113.196 108.800 0.015 0.000 2.547 91 G HA2 -0.278 3.677 3.960 -0.008 0.000 0.271 91 G HA3 -0.278 3.677 3.960 -0.008 0.000 0.271 91 G C -1.751 173.153 174.900 0.007 0.000 1.209 91 G CA 0.038 45.144 45.100 0.009 0.000 0.959 91 G HN 0.492 nan 8.290 nan 0.000 0.563 92 P HA 0.197 nan 4.420 nan 0.000 0.249 92 P C 0.523 177.821 177.300 -0.004 0.000 1.229 92 P CA 0.671 63.771 63.100 -0.001 0.000 0.788 92 P CB 0.350 32.047 31.700 -0.005 0.000 1.072 93 Q N -0.168 119.628 119.800 -0.006 0.000 2.221 93 Q HA 0.392 4.728 4.340 -0.008 0.000 0.242 93 Q C -0.121 175.879 176.000 0.001 0.000 0.940 93 Q CA 0.278 56.074 55.803 -0.012 0.000 0.896 93 Q CB 0.531 29.252 28.738 -0.029 0.000 1.226 93 Q HN -0.181 nan 8.270 nan 0.000 0.463 94 T N 2.262 116.817 114.554 0.002 0.000 2.753 94 T HA 0.451 4.796 4.350 -0.008 0.000 0.297 94 T C -1.067 173.645 174.700 0.020 0.000 0.981 94 T CA -0.476 61.643 62.100 0.031 0.000 0.956 94 T CB 0.089 68.979 68.868 0.037 0.000 0.936 94 T HN 0.290 nan 8.240 nan 0.000 0.463 95 L N 5.389 126.621 121.223 0.015 0.000 2.296 95 L HA 0.474 4.809 4.340 -0.008 0.000 0.286 95 L C 0.036 176.916 176.870 0.017 0.000 1.023 95 L CA -0.006 54.782 54.840 -0.087 0.000 0.812 95 L CB 0.029 41.995 42.059 -0.154 0.000 1.223 95 L HN 0.682 nan 8.230 nan 0.000 0.421 96 H N 4.200 123.237 119.070 -0.055 0.000 2.692 96 H HA -0.151 4.400 4.556 -0.008 0.000 0.316 96 H C 1.286 176.662 175.328 0.079 0.000 1.176 96 H CA 0.874 56.884 56.048 -0.063 0.000 1.142 96 H CB -1.438 28.182 29.762 -0.235 0.000 1.475 96 H HN 1.103 nan 8.280 nan 0.000 0.423 97 G N -1.986 106.958 108.800 0.240 0.000 2.162 97 G HA2 0.098 4.053 3.960 -0.008 0.000 0.260 97 G HA3 0.098 4.053 3.960 -0.008 0.000 0.260 97 G C 1.075 176.177 174.900 0.337 0.000 0.976 97 G CA 1.097 46.369 45.100 0.287 0.000 0.655 97 G HN 1.849 nan 8.290 nan 0.000 0.533 98 G N -0.779 108.186 108.800 0.274 0.000 2.655 98 G HA2 0.366 4.321 3.960 -0.008 0.000 0.680 98 G HA3 0.366 4.321 3.960 -0.008 0.000 0.680 98 G C -0.090 174.957 174.900 0.244 0.000 1.302 98 G CA 0.519 45.756 45.100 0.230 0.000 0.872 98 G HN 1.972 nan 8.290 nan 0.000 0.540 99 E N 0.364 120.673 120.200 0.181 0.000 2.404 99 E HA 0.439 4.784 4.350 -0.008 0.000 0.261 99 E C 0.111 176.795 176.600 0.140 0.000 1.074 99 E CA 0.340 56.835 56.400 0.159 0.000 0.917 99 E CB 0.478 30.239 29.700 0.101 0.000 0.965 99 E HN 0.627 nan 8.360 nan 0.000 0.433 100 E N -0.210 120.046 120.200 0.094 0.000 2.328 100 E HA -0.224 4.121 4.350 -0.008 0.000 0.233 100 E C -0.321 176.288 176.600 0.014 0.000 1.219 100 E CA 0.984 57.387 56.400 0.006 0.000 0.717 100 E CB -1.763 27.945 29.700 0.014 0.000 1.210 100 E HN 0.544 nan 8.360 nan 0.000 0.381 101 S N -0.495 115.259 115.700 0.090 0.000 2.596 101 S HA 0.352 4.817 4.470 -0.008 0.000 0.262 101 S C 1.958 176.617 174.600 0.097 0.000 1.218 101 S CA 0.056 58.357 58.200 0.168 0.000 0.998 101 S CB 0.481 63.891 63.200 0.351 0.000 1.060 101 S HN 0.425 nan 8.310 nan 0.000 0.552 102 I N 0.815 121.518 120.570 0.222 0.000 2.567 102 I HA -0.124 4.041 4.170 -0.008 0.000 0.257 102 I C 1.953 178.315 176.117 0.410 0.000 1.184 102 I CA 1.675 63.135 61.300 0.266 0.000 1.451 102 I CB -0.821 37.366 38.000 0.312 0.000 1.089 102 I HN 0.710 nan 8.210 nan 0.000 0.441 103 H N 1.391 120.617 119.070 0.261 0.000 2.524 103 H HA -0.008 4.542 4.556 -0.009 0.000 0.282 103 H C 1.759 177.188 175.328 0.168 0.000 1.016 103 H CA 1.413 57.590 56.048 0.216 0.000 1.270 103 H CB -1.008 28.884 29.762 0.218 0.000 1.394 103 H HN 0.557 nan 8.280 nan 0.000 0.568 104 T N -2.005 112.350 114.554 -0.331 0.000 3.069 104 T HA 0.192 4.537 4.350 -0.008 0.000 0.252 104 T C 0.510 175.196 174.700 -0.024 0.000 1.053 104 T CA -0.648 61.323 62.100 -0.215 0.000 0.964 104 T CB 0.486 69.166 68.868 -0.314 0.000 1.005 104 T HN -0.010 nan 8.240 nan 0.000 0.532 105 K N 1.353 121.801 120.400 0.080 0.000 2.118 105 K HA 0.524 4.839 4.320 -0.008 0.000 0.254 105 K C -0.438 176.317 176.600 0.258 0.000 0.961 105 K CA -0.828 55.520 56.287 0.102 0.000 0.876 105 K CB 1.881 34.381 32.500 -0.001 0.000 1.077 105 K HN 0.240 nan 8.250 nan 0.000 0.440 106 L N 2.129 123.471 121.223 0.199 0.000 2.281 106 L HA 0.238 4.573 4.340 -0.008 0.000 0.285 106 L C -0.444 176.634 176.870 0.346 0.000 1.074 106 L CA -0.642 54.369 54.840 0.286 0.000 0.817 106 L CB 0.263 42.440 42.059 0.196 0.000 1.168 106 L HN 0.347 nan 8.230 nan 0.000 0.434 107 W N 1.986 123.391 121.300 0.175 0.000 2.436 107 W HA 0.418 5.073 4.660 -0.008 0.000 0.347 107 W C 0.690 177.390 176.519 0.300 0.000 1.136 107 W CA -0.574 56.905 57.345 0.223 0.000 1.286 107 W CB 1.189 30.827 29.460 0.297 0.000 1.253 107 W HN 0.420 nan 8.180 nan 0.000 0.617 108 T N -0.193 114.620 114.554 0.430 0.000 2.874 108 T HA 0.673 5.018 4.350 -0.008 0.000 0.281 108 T C -0.955 173.965 174.700 0.366 0.000 0.994 108 T CA -0.301 61.971 62.100 0.286 0.000 1.015 108 T CB 1.132 70.063 68.868 0.105 0.000 1.028 108 T HN 0.461 nan 8.240 nan 0.000 0.523 109 Y N -2.360 117.966 120.300 0.044 0.000 2.656 109 Y HA 0.768 5.313 4.550 -0.008 0.000 0.334 109 Y C -1.387 174.424 175.900 -0.148 0.000 1.179 109 Y CA -1.276 56.723 58.100 -0.168 0.000 1.050 109 Y CB 1.290 39.393 38.460 -0.595 0.000 1.308 109 Y HN 0.754 nan 8.280 nan 0.000 0.456 110 E N 1.386 121.534 120.200 -0.086 0.000 2.331 110 E HA 0.596 4.941 4.350 -0.008 0.000 0.275 110 E C -1.722 174.884 176.600 0.011 0.000 0.895 110 E CA -1.230 55.118 56.400 -0.087 0.000 0.753 110 E CB 3.395 33.050 29.700 -0.076 0.000 1.216 110 E HN 0.526 nan 8.360 nan 0.000 0.434 111 V N 1.880 121.817 119.914 0.038 0.000 2.472 111 V HA 0.424 4.539 4.120 -0.008 0.000 0.290 111 V C -0.287 175.816 176.094 0.015 0.000 1.037 111 V CA -0.330 61.993 62.300 0.039 0.000 0.908 111 V CB 1.786 33.657 31.823 0.081 0.000 0.985 111 V HN 0.693 nan 8.190 nan 0.000 0.454 112 T N 3.070 117.631 114.554 0.012 0.000 2.864 112 T HA 0.249 4.594 4.350 -0.008 0.000 0.299 112 T C -0.816 173.896 174.700 0.021 0.000 1.011 112 T CA -0.416 61.690 62.100 0.011 0.000 0.975 112 T CB 1.021 69.891 68.868 0.003 0.000 0.962 112 T HN 0.709 nan 8.240 nan 0.000 0.448 113 D N 3.285 123.698 120.400 0.022 0.000 2.347 113 D HA 0.243 4.878 4.640 -0.008 0.000 0.235 113 D C 0.453 176.763 176.300 0.017 0.000 1.149 113 D CA -0.494 53.521 54.000 0.026 0.000 0.850 113 D CB 0.832 41.648 40.800 0.027 0.000 1.061 113 D HN 0.453 nan 8.370 nan 0.000 0.487 114 L N 3.151 124.384 121.223 0.016 0.000 2.769 114 L HA 0.307 4.642 4.340 -0.008 0.000 0.240 114 L C 1.716 178.588 176.870 0.004 0.000 1.163 114 L CA 0.068 54.912 54.840 0.007 0.000 0.962 114 L CB 0.053 42.113 42.059 0.003 0.000 1.258 114 L HN 0.725 nan 8.230 nan 0.000 0.513 115 G N 0.912 109.717 108.800 0.009 0.000 4.933 115 G HA2 -0.418 3.537 3.960 -0.008 0.000 0.285 115 G HA3 -0.418 3.537 3.960 -0.008 0.000 0.285 115 G C 1.034 175.933 174.900 -0.002 0.000 1.596 115 G CA 0.431 45.534 45.100 0.004 0.000 1.081 115 G HN 0.280 nan 8.290 nan 0.000 0.710 116 A N 0.993 123.805 122.820 -0.012 0.000 2.067 116 A HA 0.445 4.760 4.320 -0.008 0.000 0.219 116 A C 1.081 178.642 177.584 -0.038 0.000 1.158 116 A CA 2.369 54.389 52.037 -0.028 0.000 0.661 116 A CB -0.147 18.835 19.000 -0.031 0.000 0.801 116 A HN 0.848 nan 8.150 nan 0.000 0.452 117 E N -0.822 119.369 120.200 -0.015 0.000 2.293 117 E HA 0.562 4.907 4.350 -0.008 0.000 0.270 117 E C -1.934 174.686 176.600 0.034 0.000 0.879 117 E CA -0.577 55.825 56.400 0.004 0.000 0.756 117 E CB 2.235 31.936 29.700 0.002 0.000 1.208 117 E HN -0.026 nan 8.360 nan 0.000 0.428 118 V N 3.428 123.386 119.914 0.073 0.000 2.656 118 V HA 0.345 4.461 4.120 -0.008 0.000 0.307 118 V C -0.786 175.363 176.094 0.092 0.000 1.051 118 V CA -0.752 61.597 62.300 0.082 0.000 0.893 118 V CB 1.850 33.735 31.823 0.103 0.000 0.999 118 V HN 0.702 nan 8.190 nan 0.000 0.426 119 Q N 2.622 122.452 119.800 0.051 0.000 2.342 119 Q HA 0.754 5.089 4.340 -0.008 0.000 0.267 119 Q C -1.409 174.581 176.000 -0.017 0.000 1.038 119 Q CA -0.818 55.002 55.803 0.028 0.000 0.832 119 Q CB 3.041 31.787 28.738 0.013 0.000 1.323 119 Q HN 0.544 nan 8.270 nan 0.000 0.448 120 V N 2.313 122.179 119.914 -0.078 0.000 2.349 120 V HA 0.288 4.403 4.120 -0.008 0.000 0.284 120 V C -0.471 175.450 176.094 -0.288 0.000 1.014 120 V CA -0.721 61.446 62.300 -0.223 0.000 0.826 120 V CB 1.284 32.900 31.823 -0.345 0.000 1.009 120 V HN 0.595 nan 8.190 nan 0.000 0.431 121 K N 4.908 125.170 120.400 -0.230 0.000 2.264 121 K HA 0.519 4.834 4.320 -0.008 0.000 0.277 121 K C -1.246 175.272 176.600 -0.136 0.000 1.067 121 K CA -0.374 55.844 56.287 -0.115 0.000 0.900 121 K CB 0.476 32.964 32.500 -0.019 0.000 1.124 121 K HN 0.448 nan 8.250 nan 0.000 0.469 122 F N 1.374 121.391 119.950 0.111 0.000 2.399 122 F HA 0.315 4.838 4.527 -0.008 0.000 0.334 122 F C 0.417 176.488 175.800 0.452 0.000 1.097 122 F CA -0.308 57.850 58.000 0.264 0.000 1.076 122 F CB 1.953 40.974 39.000 0.034 0.000 1.162 122 F HN 0.319 nan 8.300 nan 0.000 0.495 123 S N 3.073 119.187 115.700 0.689 0.000 2.549 123 S HA 0.819 5.284 4.470 -0.008 0.000 0.280 123 S C -1.690 173.000 174.600 0.149 0.000 1.109 123 S CA -0.621 57.830 58.200 0.418 0.000 0.905 123 S CB 2.217 65.530 63.200 0.188 0.000 1.081 123 S HN 0.490 nan 8.310 nan 0.000 0.477 124 L N 2.095 123.176 121.223 -0.236 0.000 2.545 124 L HA 0.675 5.011 4.340 -0.008 0.000 0.258 124 L C -1.794 174.867 176.870 -0.348 0.000 0.942 124 L CA -0.418 54.088 54.840 -0.556 0.000 0.855 124 L CB 1.962 43.125 42.059 -1.492 0.000 1.374 124 L HN 0.496 nan 8.230 nan 0.000 0.411 125 V N 2.712 122.471 119.914 -0.259 0.000 2.384 125 V HA 0.531 4.646 4.120 -0.008 0.000 0.287 125 V C 0.012 176.006 176.094 -0.168 0.000 1.020 125 V CA -0.451 61.746 62.300 -0.172 0.000 0.850 125 V CB 1.536 33.295 31.823 -0.108 0.000 0.987 125 V HN 0.781 nan 8.190 nan 0.000 0.436 126 S N 4.888 120.502 115.700 -0.144 0.000 2.410 126 S HA 0.364 4.829 4.470 -0.008 0.000 0.304 126 S C 0.163 174.725 174.600 -0.064 0.000 1.095 126 S CA -0.708 57.430 58.200 -0.104 0.000 1.089 126 S CB -0.206 62.936 63.200 -0.098 0.000 0.968 126 S HN 0.822 nan 8.310 nan 0.000 0.480 127 N N 3.498 122.174 118.700 -0.041 0.000 2.441 127 N HA 0.064 4.799 4.740 -0.008 0.000 0.251 127 N C -0.393 175.119 175.510 0.004 0.000 1.242 127 N CA -0.016 53.022 53.050 -0.020 0.000 0.898 127 N CB 0.322 38.803 38.487 -0.010 0.000 1.100 127 N HN 0.657 nan 8.380 nan 0.000 0.443 128 D N 0.217 120.620 120.400 0.005 0.000 2.493 128 D HA 0.213 4.849 4.640 -0.008 0.000 0.240 128 D C 1.202 177.528 176.300 0.045 0.000 1.142 128 D CA 1.476 55.490 54.000 0.023 0.000 0.872 128 D CB 0.080 40.890 40.800 0.016 0.000 1.173 128 D HN 0.680 nan 8.370 nan 0.000 0.467 129 G N 2.546 111.388 108.800 0.071 0.000 2.217 129 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.246 129 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.246 129 G C 0.578 175.539 174.900 0.103 0.000 0.990 129 G CA 0.300 45.451 45.100 0.084 0.000 0.627 129 G HN 0.724 nan 8.290 nan 0.000 0.522 130 T N 1.997 116.616 114.554 0.108 0.000 2.778 130 T HA 0.311 4.656 4.350 -0.008 0.000 0.282 130 T C 1.047 175.881 174.700 0.223 0.000 0.983 130 T CA 1.001 63.175 62.100 0.123 0.000 1.193 130 T CB 0.173 69.090 68.868 0.081 0.000 0.938 130 T HN 0.604 nan 8.240 nan 0.000 0.523 131 N N 2.005 120.809 118.700 0.173 0.000 2.708 131 N HA -0.237 4.498 4.740 -0.008 0.000 0.251 131 N C 1.137 176.709 175.510 0.103 0.000 1.123 131 N CA 1.852 55.017 53.050 0.191 0.000 0.739 131 N CB -1.368 37.300 38.487 0.301 0.000 1.113 131 N HN 1.171 nan 8.380 nan 0.000 0.561 132 G N -2.847 105.997 108.800 0.073 0.000 2.175 132 G HA2 -0.345 3.610 3.960 -0.008 0.000 0.244 132 G HA3 -0.345 3.610 3.960 -0.008 0.000 0.244 132 G C -0.159 174.704 174.900 -0.061 0.000 0.982 132 G CA 0.228 45.320 45.100 -0.012 0.000 0.641 132 G HN 0.416 nan 8.290 nan 0.000 0.527 133 Y N 1.711 122.026 120.300 0.025 0.000 2.336 133 Y HA 0.493 5.040 4.550 -0.006 0.000 0.335 133 Y C -1.756 174.116 175.900 -0.046 0.000 1.046 133 Y CA -2.244 55.841 58.100 -0.024 0.000 1.198 133 Y CB 0.977 39.436 38.460 -0.001 0.000 1.182 133 Y HN -0.018 nan 8.280 nan 0.000 0.502 134 P HA 0.260 nan 4.420 nan 0.000 0.271 134 P C 0.180 177.488 177.300 0.014 0.000 1.218 134 P CA 0.183 63.273 63.100 -0.016 0.000 0.780 134 P CB 1.213 32.832 31.700 -0.135 0.000 0.901 135 G N 1.221 110.023 108.800 0.004 0.000 2.694 135 G HA2 0.390 4.345 3.960 -0.008 0.000 0.246 135 G HA3 0.390 4.345 3.960 -0.008 0.000 0.246 135 G C -1.222 173.665 174.900 -0.021 0.000 1.205 135 G CA -0.763 44.326 45.100 -0.019 0.000 0.891 135 G HN 0.574 nan 8.290 nan 0.000 0.515 136 K N -0.277 120.105 120.400 -0.029 0.000 2.258 136 K HA 0.535 4.850 4.320 -0.008 0.000 0.264 136 K C -0.653 175.900 176.600 -0.079 0.000 1.007 136 K CA -0.144 56.116 56.287 -0.045 0.000 0.941 136 K CB 1.244 33.717 32.500 -0.044 0.000 0.966 136 K HN 0.311 nan 8.250 nan 0.000 0.480 137 I N 2.305 122.810 120.570 -0.107 0.000 2.355 137 I HA 0.139 4.304 4.170 -0.008 0.000 0.288 137 I C -0.346 175.671 176.117 -0.167 0.000 0.999 137 I CA -0.709 60.484 61.300 -0.177 0.000 1.163 137 I CB 1.571 39.425 38.000 -0.244 0.000 1.316 137 I HN 0.623 nan 8.210 nan 0.000 0.454 138 E N 7.663 127.771 120.200 -0.153 0.000 2.130 138 E HA 0.474 4.819 4.350 -0.008 0.000 0.284 138 E C -0.822 175.711 176.600 -0.111 0.000 1.018 138 E CA -0.336 55.996 56.400 -0.112 0.000 0.817 138 E CB 1.488 31.146 29.700 -0.071 0.000 1.078 138 E HN 0.494 nan 8.360 nan 0.000 0.396 139 M N 1.871 121.426 119.600 -0.075 0.000 2.528 139 M HA 0.326 4.801 4.480 -0.008 0.000 0.321 139 M C -0.367 176.050 176.300 0.194 0.000 1.153 139 M CA -0.665 54.665 55.300 0.049 0.000 0.951 139 M CB 2.167 34.842 32.600 0.125 0.000 1.705 139 M HN 0.431 nan 8.290 nan 0.000 0.451 140 S N 1.438 117.305 115.700 0.278 0.000 2.540 140 S HA 0.831 5.296 4.470 -0.008 0.000 0.275 140 S C -1.299 173.456 174.600 0.259 0.000 1.123 140 S CA -0.782 57.614 58.200 0.326 0.000 0.907 140 S CB 1.780 65.101 63.200 0.201 0.000 1.081 140 S HN 0.458 nan 8.310 nan 0.000 0.476 141 V N 2.624 122.656 119.914 0.196 0.000 2.483 141 V HA 0.569 4.684 4.120 -0.008 0.000 0.297 141 V C -0.396 175.618 176.094 -0.133 0.000 1.027 141 V CA -0.455 61.750 62.300 -0.159 0.000 0.855 141 V CB 1.886 33.458 31.823 -0.417 0.000 0.995 141 V HN 1.035 nan 8.190 nan 0.000 0.424 142 T N 4.515 118.942 114.554 -0.213 0.000 2.772 142 T HA 0.453 4.798 4.350 -0.008 0.000 0.288 142 T C -0.471 174.095 174.700 -0.223 0.000 0.994 142 T CA -0.354 61.678 62.100 -0.114 0.000 0.951 142 T CB 0.141 69.011 68.868 0.004 0.000 0.933 142 T HN 0.561 nan 8.240 nan 0.000 0.447 143 H N 2.241 121.244 119.070 -0.112 0.000 2.489 143 H HA 0.566 5.117 4.556 -0.008 0.000 0.322 143 H C 0.311 175.582 175.328 -0.095 0.000 1.091 143 H CA -0.298 55.648 56.048 -0.170 0.000 1.291 143 H CB 1.475 30.748 29.762 -0.815 0.000 1.436 143 H HN 0.706 nan 8.280 nan 0.000 0.480 144 S N 2.944 118.798 115.700 0.257 0.000 2.632 144 S HA 0.666 5.131 4.470 -0.008 0.000 0.289 144 S C -1.156 173.730 174.600 0.477 0.000 1.115 144 S CA -0.837 57.517 58.200 0.257 0.000 0.889 144 S CB 2.492 65.782 63.200 0.150 0.000 1.116 144 S HN 0.347 nan 8.310 nan 0.000 0.486 145 F N 1.862 121.920 119.950 0.180 0.000 2.581 145 F HA 0.630 5.153 4.527 -0.008 0.000 0.311 145 F C -1.552 174.318 175.800 0.116 0.000 1.113 145 F CA -0.914 57.186 58.000 0.168 0.000 0.935 145 F CB 1.945 41.019 39.000 0.122 0.000 1.232 145 F HN 0.956 nan 8.300 nan 0.000 0.445 146 D N 2.142 122.298 120.400 -0.407 0.000 2.533 146 D HA 0.261 4.896 4.640 -0.008 0.000 0.247 146 D C -0.005 176.003 176.300 -0.488 0.000 1.056 146 D CA -0.512 53.290 54.000 -0.330 0.000 1.054 146 D CB 0.788 41.507 40.800 -0.135 0.000 1.400 146 D HN 0.342 nan 8.370 nan 0.000 0.533 147 D N -0.690 119.561 120.400 -0.248 0.000 2.351 147 D HA -0.076 4.559 4.640 -0.008 0.000 0.216 147 D C 0.137 176.340 176.300 -0.162 0.000 0.968 147 D CA 0.804 54.689 54.000 -0.192 0.000 0.899 147 D CB 0.051 40.794 40.800 -0.096 0.000 0.907 147 D HN 0.387 nan 8.370 nan 0.000 0.514 148 D N 0.596 120.906 120.400 -0.151 0.000 2.336 148 D HA 0.004 4.639 4.640 -0.008 0.000 0.228 148 D C 0.150 176.407 176.300 -0.072 0.000 1.120 148 D CA -0.090 53.861 54.000 -0.081 0.000 0.839 148 D CB 0.144 40.916 40.800 -0.047 0.000 0.932 148 D HN 0.030 nan 8.370 nan 0.000 0.509 149 N N 0.909 119.513 118.700 -0.160 0.000 2.776 149 N HA -0.177 4.558 4.740 -0.008 0.000 0.250 149 N C -0.495 175.195 175.510 0.301 0.000 1.112 149 N CA 0.709 53.780 53.050 0.036 0.000 0.733 149 N CB -1.188 37.408 38.487 0.182 0.000 1.097 149 N HN 0.403 nan 8.380 nan 0.000 0.558 150 K N 0.156 120.630 120.400 0.123 0.000 2.234 150 K HA 0.225 4.540 4.320 -0.008 0.000 0.277 150 K C -0.043 176.865 176.600 0.513 0.000 1.038 150 K CA -0.576 55.885 56.287 0.290 0.000 0.888 150 K CB 0.959 33.526 32.500 0.112 0.000 1.091 150 K HN 0.154 nan 8.250 nan 0.000 0.467 151 W N 5.943 127.474 121.300 0.384 0.000 2.291 151 W HA 0.275 4.930 4.660 -0.008 0.000 0.312 151 W C -0.834 175.830 176.519 0.243 0.000 1.061 151 W CA -1.042 56.468 57.345 0.275 0.000 1.296 151 W CB 0.559 29.918 29.460 -0.168 0.000 1.223 151 W HN 0.332 nan 8.180 nan 0.000 0.421 152 K N 7.117 127.626 120.400 0.183 0.000 2.207 152 K HA 0.554 4.869 4.320 -0.008 0.000 0.255 152 K C -1.123 175.431 176.600 -0.077 0.000 0.941 152 K CA -0.696 55.555 56.287 -0.060 0.000 0.825 152 K CB 1.075 33.588 32.500 0.020 0.000 1.119 152 K HN 0.606 nan 8.250 nan 0.000 0.430 153 I N 3.380 123.836 120.570 -0.190 0.000 2.410 153 I HA 0.215 4.380 4.170 -0.008 0.000 0.286 153 I C -0.869 175.131 176.117 -0.194 0.000 1.009 153 I CA -0.932 60.205 61.300 -0.271 0.000 1.111 153 I CB 1.415 39.221 38.000 -0.324 0.000 1.262 153 I HN 0.585 nan 8.210 nan 0.000 0.443 154 H N 6.180 125.047 119.070 -0.338 0.000 2.589 154 H HA 0.518 5.069 4.556 -0.008 0.000 0.335 154 H C -1.673 173.527 175.328 -0.213 0.000 1.019 154 H CA -0.517 55.432 56.048 -0.164 0.000 1.213 154 H CB 0.900 30.616 29.762 -0.077 0.000 1.472 154 H HN 0.333 nan 8.280 nan 0.000 0.508 155 Y N 2.481 122.509 120.300 -0.454 0.000 2.361 155 Y HA 0.438 4.983 4.550 -0.008 0.000 0.332 155 Y C 0.250 175.988 175.900 -0.270 0.000 1.101 155 Y CA -0.620 57.365 58.100 -0.191 0.000 1.137 155 Y CB 1.410 39.948 38.460 0.131 0.000 1.207 155 Y HN 0.559 nan 8.280 nan 0.000 0.463 156 E N 1.277 121.568 120.200 0.151 0.000 2.356 156 E HA 0.846 5.192 4.350 -0.008 0.000 0.275 156 E C -1.468 175.250 176.600 0.197 0.000 0.904 156 E CA -1.241 55.258 56.400 0.166 0.000 0.757 156 E CB 2.646 32.399 29.700 0.089 0.000 1.232 156 E HN 0.657 nan 8.360 nan 0.000 0.442 157 A N 2.139 125.032 122.820 0.123 0.000 2.604 157 A HA 0.779 5.095 4.320 -0.008 0.000 0.295 157 A C -1.585 175.921 177.584 -0.130 0.000 1.067 157 A CA -0.556 51.394 52.037 -0.146 0.000 0.683 157 A CB 1.116 19.688 19.000 -0.714 0.000 1.281 157 A HN 0.510 nan 8.150 nan 0.000 0.407 158 I N 0.793 121.258 120.570 -0.176 0.000 2.571 158 I HA 0.496 4.661 4.170 -0.008 0.000 0.289 158 I C -0.084 175.940 176.117 -0.155 0.000 1.115 158 I CA -0.381 60.846 61.300 -0.122 0.000 1.045 158 I CB 2.366 40.331 38.000 -0.058 0.000 1.238 158 I HN 0.552 nan 8.210 nan 0.000 0.424 159 S N 2.619 118.238 115.700 -0.136 0.000 2.537 159 S HA 0.361 4.826 4.470 -0.008 0.000 0.301 159 S C 0.186 174.745 174.600 -0.068 0.000 1.092 159 S CA -0.534 57.594 58.200 -0.119 0.000 1.048 159 S CB 1.373 64.496 63.200 -0.129 0.000 1.053 159 S HN 0.596 nan 8.310 nan 0.000 0.501 160 D N 2.205 122.573 120.400 -0.054 0.000 2.317 160 D HA 0.208 4.843 4.640 -0.008 0.000 0.211 160 D C 0.023 176.309 176.300 -0.023 0.000 0.966 160 D CA 1.091 55.071 54.000 -0.032 0.000 0.876 160 D CB 0.273 41.058 40.800 -0.025 0.000 0.927 160 D HN 0.425 nan 8.370 nan 0.000 0.519 161 K N 0.333 120.716 120.400 -0.029 0.000 2.482 161 K HA 0.213 4.528 4.320 -0.008 0.000 0.257 161 K C -1.215 175.367 176.600 -0.031 0.000 0.969 161 K CA -0.880 55.394 56.287 -0.020 0.000 0.842 161 K CB 2.067 34.557 32.500 -0.016 0.000 1.359 161 K HN -0.236 nan 8.250 nan 0.000 0.441 162 D N 1.447 121.833 120.400 -0.023 0.000 2.493 162 D HA 0.064 4.699 4.640 -0.008 0.000 0.240 162 D C 0.103 176.364 176.300 -0.064 0.000 1.142 162 D CA 0.943 54.926 54.000 -0.027 0.000 0.872 162 D CB 1.166 41.959 40.800 -0.011 0.000 1.173 162 D HN 0.395 nan 8.370 nan 0.000 0.467 163 T N -0.222 114.305 114.554 -0.045 0.000 2.612 163 T HA 0.578 4.923 4.350 -0.008 0.000 0.296 163 T C -1.534 173.179 174.700 0.021 0.000 1.148 163 T CA -0.532 61.542 62.100 -0.044 0.000 1.077 163 T CB 0.779 69.639 68.868 -0.014 0.000 1.591 163 T HN 0.156 nan 8.240 nan 0.000 0.479 164 V N 0.346 120.319 119.914 0.099 0.000 2.735 164 V HA 0.968 5.083 4.120 -0.008 0.000 0.310 164 V C -1.448 174.779 176.094 0.222 0.000 1.061 164 V CA -0.837 61.546 62.300 0.139 0.000 0.913 164 V CB 1.557 33.455 31.823 0.125 0.000 1.005 164 V HN 0.773 nan 8.190 nan 0.000 0.428 165 F N 3.351 123.246 119.950 -0.092 0.000 2.651 165 F HA 0.727 5.249 4.527 -0.009 0.000 0.329 165 F C -0.614 175.012 175.800 -0.291 0.000 1.186 165 F CA -0.410 57.438 58.000 -0.254 0.000 1.046 165 F CB 2.147 40.907 39.000 -0.399 0.000 1.296 165 F HN 0.786 nan 8.300 nan 0.000 0.497 166 N N 6.280 124.519 118.700 -0.768 0.000 2.926 166 N HA 0.258 4.994 4.740 -0.008 0.000 0.201 166 N C -3.254 171.922 175.510 -0.557 0.000 1.419 166 N CA -1.070 51.689 53.050 -0.486 0.000 0.838 166 N CB 1.440 39.818 38.487 -0.182 0.000 1.534 166 N HN 0.152 nan 8.380 nan 0.000 0.569 167 P HA 0.368 nan 4.420 nan 0.000 0.279 167 P C -0.369 176.641 177.300 -0.483 0.000 1.282 167 P CA -0.074 62.657 63.100 -0.616 0.000 0.788 167 P CB 1.495 32.811 31.700 -0.640 0.000 1.139 168 T N -2.287 112.077 114.554 -0.317 0.000 2.769 168 T HA 0.602 4.948 4.350 -0.008 0.000 0.306 168 T C -1.070 173.644 174.700 0.023 0.000 1.400 168 T CA -0.602 61.391 62.100 -0.178 0.000 1.007 168 T CB 0.771 69.562 68.868 -0.128 0.000 1.392 168 T HN 0.486 nan 8.240 nan 0.000 0.500 169 G N 1.009 109.904 108.800 0.159 0.000 2.343 169 G HA2 0.437 4.392 3.960 -0.008 0.000 0.319 169 G HA3 0.437 4.392 3.960 -0.008 0.000 0.319 169 G C -0.127 174.844 174.900 0.118 0.000 1.126 169 G CA -0.477 44.756 45.100 0.221 0.000 0.889 169 G HN 0.713 nan 8.290 nan 0.000 0.457 170 N N 1.611 120.349 118.700 0.063 0.000 2.451 170 N HA 0.148 4.883 4.740 -0.008 0.000 0.264 170 N C 0.444 175.941 175.510 -0.021 0.000 1.167 170 N CA -0.361 52.679 53.050 -0.016 0.000 0.898 170 N CB 0.617 39.088 38.487 -0.026 0.000 1.176 170 N HN 0.323 nan 8.380 nan 0.000 0.507 171 V N 1.281 121.195 119.914 -0.000 0.000 2.740 171 V HA 0.041 4.156 4.120 -0.008 0.000 0.303 171 V C -0.819 175.140 176.094 -0.225 0.000 1.054 171 V CA 0.307 62.550 62.300 -0.094 0.000 1.106 171 V CB 0.168 31.875 31.823 -0.192 0.000 0.957 171 V HN 0.211 nan 8.190 nan 0.000 0.486 172 Y N 5.980 126.158 120.300 -0.202 0.000 2.335 172 Y HA 0.534 5.079 4.550 -0.008 0.000 0.338 172 Y C -0.051 175.693 175.900 -0.261 0.000 0.977 172 Y CA -0.336 57.677 58.100 -0.144 0.000 1.114 172 Y CB 1.492 39.907 38.460 -0.075 0.000 1.182 172 Y HN 0.577 nan 8.280 nan 0.000 0.463 173 F N 2.371 122.442 119.950 0.202 0.000 2.377 173 F HA 0.402 4.924 4.527 -0.008 0.000 0.328 173 F C 0.378 176.240 175.800 0.103 0.000 1.094 173 F CA -0.443 57.664 58.000 0.178 0.000 1.093 173 F CB 1.113 40.263 39.000 0.250 0.000 1.214 173 F HN 0.436 nan 8.300 nan 0.000 0.518 174 N N 2.749 121.651 118.700 0.337 0.000 2.932 174 N HA 0.129 4.864 4.740 -0.008 0.000 0.242 174 N C -0.178 175.522 175.510 0.316 0.000 1.351 174 N CA -0.089 53.107 53.050 0.243 0.000 0.785 174 N CB 0.519 39.058 38.487 0.086 0.000 1.501 174 N HN 0.611 nan 8.380 nan 0.000 0.584 175 L N 0.927 122.463 121.223 0.521 0.000 2.456 175 L HA -0.008 4.327 4.340 -0.008 0.000 0.224 175 L C 1.455 178.387 176.870 0.102 0.000 1.148 175 L CA 0.496 55.471 54.840 0.226 0.000 0.825 175 L CB -0.159 41.914 42.059 0.023 0.000 0.937 175 L HN 0.376 nan 8.230 nan 0.000 0.450 176 N N 0.814 119.623 118.700 0.181 0.000 2.459 176 N HA -0.072 4.663 4.740 -0.008 0.000 0.181 176 N C 1.599 177.157 175.510 0.079 0.000 1.046 176 N CA 1.129 54.240 53.050 0.101 0.000 0.904 176 N CB 0.139 38.709 38.487 0.138 0.000 0.964 176 N HN 0.437 nan 8.380 nan 0.000 0.444 177 G N 1.018 109.883 108.800 0.108 0.000 2.155 177 G HA2 -0.247 3.709 3.960 -0.008 0.000 0.257 177 G HA3 -0.247 3.709 3.960 -0.008 0.000 0.257 177 G C -0.406 174.577 174.900 0.140 0.000 0.983 177 G CA 0.535 45.705 45.100 0.115 0.000 0.676 177 G HN 0.509 nan 8.290 nan 0.000 0.528 178 D N -1.359 119.108 120.400 0.112 0.000 2.966 178 D HA 0.621 5.256 4.640 -0.008 0.000 0.222 178 D C 0.876 177.207 176.300 0.052 0.000 1.292 178 D CA 0.369 54.430 54.000 0.102 0.000 0.907 178 D CB 0.978 41.829 40.800 0.085 0.000 1.621 178 D HN 0.503 nan 8.370 nan 0.000 0.557 179 A N 2.380 125.208 122.820 0.013 0.000 2.121 179 A HA -0.054 4.261 4.320 -0.008 0.000 0.218 179 A C 1.765 179.341 177.584 -0.013 0.000 1.154 179 A CA 1.596 53.588 52.037 -0.075 0.000 0.679 179 A CB -0.336 18.550 19.000 -0.189 0.000 0.795 179 A HN 0.580 nan 8.150 nan 0.000 0.458 180 S N -0.440 115.279 115.700 0.032 0.000 2.607 180 S HA 0.057 4.522 4.470 -0.008 0.000 0.224 180 S C 0.219 174.842 174.600 0.039 0.000 0.969 180 S CA 0.030 58.253 58.200 0.039 0.000 0.927 180 S CB -0.191 63.038 63.200 0.048 0.000 0.772 180 S HN 0.583 nan 8.310 nan 0.000 0.533 181 E N 2.030 122.255 120.200 0.043 0.000 2.155 181 E HA 0.361 4.706 4.350 -0.008 0.000 0.264 181 E C -0.747 175.893 176.600 0.067 0.000 0.886 181 E CA -0.448 55.988 56.400 0.060 0.000 0.752 181 E CB 1.719 31.465 29.700 0.077 0.000 1.133 181 E HN 0.286 nan 8.360 nan 0.000 0.414 182 S N 1.574 117.316 115.700 0.070 0.000 2.563 182 S HA -0.041 4.424 4.470 -0.008 0.000 0.284 182 S C 1.164 175.837 174.600 0.122 0.000 1.331 182 S CA -0.375 57.872 58.200 0.078 0.000 1.047 182 S CB 0.725 63.979 63.200 0.090 0.000 0.859 182 S HN 0.469 nan 8.310 nan 0.000 0.514 183 V N 2.535 122.486 119.914 0.061 0.000 3.646 183 V HA 0.154 4.269 4.120 -0.008 0.000 0.277 183 V C 1.813 177.989 176.094 0.137 0.000 1.274 183 V CA 1.070 63.306 62.300 -0.107 0.000 1.164 183 V CB -1.254 30.275 31.823 -0.490 0.000 0.926 183 V HN 0.989 nan 8.190 nan 0.000 0.442 184 E N 3.152 123.525 120.200 0.288 0.000 2.267 184 E HA -0.305 4.040 4.350 -0.008 0.000 0.197 184 E C 1.550 178.278 176.600 0.214 0.000 0.998 184 E CA 1.871 58.470 56.400 0.332 0.000 0.830 184 E CB -0.593 29.343 29.700 0.393 0.000 0.751 184 E HN 0.787 nan 8.360 nan 0.000 0.491 185 N N 0.436 119.287 118.700 0.251 0.000 2.461 185 N HA -0.058 4.678 4.740 -0.008 0.000 0.188 185 N C -0.299 175.330 175.510 0.198 0.000 1.134 185 N CA 0.257 53.419 53.050 0.186 0.000 0.878 185 N CB -0.355 38.215 38.487 0.137 0.000 0.972 185 N HN 0.194 nan 8.380 nan 0.000 0.456 186 H N -0.188 118.899 119.070 0.028 0.000 2.505 186 H HA 0.632 5.184 4.556 -0.008 0.000 0.355 186 H C 0.706 176.023 175.328 -0.019 0.000 1.179 186 H CA -0.386 55.665 56.048 0.004 0.000 1.343 186 H CB 0.811 30.576 29.762 0.005 0.000 1.501 186 H HN 0.223 nan 8.280 nan 0.000 0.569 187 G N 0.625 109.489 108.800 0.106 0.000 2.371 187 G HA2 0.478 4.433 3.960 -0.008 0.000 0.326 187 G HA3 0.478 4.433 3.960 -0.008 0.000 0.326 187 G C -1.278 173.633 174.900 0.018 0.000 1.127 187 G CA -0.450 44.681 45.100 0.050 0.000 0.885 187 G HN 0.493 nan 8.290 nan 0.000 0.477 188 L N 1.457 122.671 121.223 -0.015 0.000 2.386 188 L HA 0.773 5.108 4.340 -0.008 0.000 0.271 188 L C -0.327 176.519 176.870 -0.040 0.000 0.993 188 L CA -0.970 53.794 54.840 -0.127 0.000 0.819 188 L CB 2.085 43.867 42.059 -0.461 0.000 1.294 188 L HN 0.543 nan 8.230 nan 0.000 0.414 189 R N 4.136 124.592 120.500 -0.073 0.000 2.599 189 R HA 0.820 5.155 4.340 -0.008 0.000 0.295 189 R C -2.116 174.141 176.300 -0.072 0.000 0.963 189 R CA -0.851 55.239 56.100 -0.017 0.000 0.883 189 R CB 1.757 32.034 30.300 -0.038 0.000 1.171 189 R HN 0.720 nan 8.270 nan 0.000 0.450 190 L N 2.893 124.107 121.223 -0.014 0.000 2.562 190 L HA 0.442 4.777 4.340 -0.008 0.000 0.266 190 L C -1.055 175.812 176.870 -0.005 0.000 0.949 190 L CA -0.004 54.803 54.840 -0.054 0.000 0.879 190 L CB 2.023 44.001 42.059 -0.135 0.000 1.278 190 L HN 0.755 nan 8.230 nan 0.000 0.404 191 A N 4.436 127.242 122.820 -0.023 0.000 3.051 191 A HA 0.735 5.050 4.320 -0.008 0.000 0.257 191 A C 0.267 177.876 177.584 0.042 0.000 1.785 191 A CA 0.521 52.558 52.037 -0.000 0.000 1.420 191 A CB -1.059 17.925 19.000 -0.028 0.000 1.063 191 A HN 1.137 nan 8.150 nan 0.000 0.630 192 A N -0.422 122.447 122.820 0.082 0.000 2.427 192 A HA 0.632 4.947 4.320 -0.008 0.000 0.298 192 A C 0.537 178.212 177.584 0.153 0.000 1.036 192 A CA -0.229 51.895 52.037 0.144 0.000 0.701 192 A CB 0.992 20.143 19.000 0.252 0.000 1.250 192 A HN 0.334 nan 8.150 nan 0.000 0.412 193 S N 0.614 116.387 115.700 0.121 0.000 2.524 193 S HA 0.200 4.665 4.470 -0.008 0.000 0.215 193 S C 0.682 175.345 174.600 0.105 0.000 0.986 193 S CA 0.341 58.596 58.200 0.091 0.000 0.911 193 S CB 0.081 63.315 63.200 0.057 0.000 0.805 193 S HN 0.708 nan 8.310 nan 0.000 0.501 194 R N 0.313 120.902 120.500 0.149 0.000 2.837 194 R HA 0.702 5.037 4.340 -0.008 0.000 0.271 194 R C -0.916 175.513 176.300 0.214 0.000 0.993 194 R CA -0.769 55.428 56.100 0.161 0.000 0.931 194 R CB 1.676 32.047 30.300 0.120 0.000 1.206 194 R HN 0.310 nan 8.270 nan 0.000 0.474 195 F N -1.920 117.950 119.950 -0.133 0.000 2.664 195 F HA 0.764 5.286 4.527 -0.007 0.000 0.317 195 F C -1.376 174.314 175.800 -0.183 0.000 1.108 195 F CA -1.453 56.358 58.000 -0.315 0.000 0.957 195 F CB 1.435 39.961 39.000 -0.790 0.000 1.365 195 F HN 0.120 nan 8.300 nan 0.000 0.475 196 V N 3.423 123.019 119.914 -0.529 0.000 2.293 196 V HA 0.357 4.473 4.120 -0.008 0.000 0.275 196 V C -2.183 173.486 176.094 -0.707 0.000 1.021 196 V CA -1.817 60.185 62.300 -0.496 0.000 0.815 196 V CB 0.781 32.467 31.823 -0.229 0.000 1.025 196 V HN 0.522 nan 8.190 nan 0.000 0.448 197 P HA 0.260 nan 4.420 nan 0.000 0.272 197 P C -0.630 176.538 177.300 -0.220 0.000 1.223 197 P CA -0.172 62.604 63.100 -0.541 0.000 0.784 197 P CB 1.071 32.553 31.700 -0.364 0.000 0.923 198 L N 2.120 123.282 121.223 -0.103 0.000 2.343 198 L HA 0.314 4.649 4.340 -0.008 0.000 0.275 198 L C 2.059 178.897 176.870 -0.053 0.000 1.056 198 L CA -0.641 54.139 54.840 -0.100 0.000 0.804 198 L CB 0.962 42.939 42.059 -0.135 0.000 1.203 198 L HN 0.461 nan 8.230 nan 0.000 0.440 199 K N 0.851 121.219 120.400 -0.054 0.000 2.057 199 K HA -0.112 4.203 4.320 -0.008 0.000 0.206 199 K C -0.150 176.442 176.600 -0.013 0.000 1.050 199 K CA 1.799 58.067 56.287 -0.032 0.000 0.935 199 K CB 0.281 32.761 32.500 -0.034 0.000 0.715 199 K HN 0.945 nan 8.250 nan 0.000 0.439 200 D N -2.925 117.466 120.400 -0.016 0.000 3.010 200 D HA -0.105 4.530 4.640 -0.008 0.000 0.353 200 D C 0.403 176.699 176.300 -0.007 0.000 1.415 200 D CA -0.502 53.497 54.000 -0.002 0.000 0.864 200 D CB -0.104 40.696 40.800 -0.001 0.000 1.445 200 D HN -0.112 nan 8.370 nan 0.000 0.516 201 Q N -0.006 119.796 119.800 0.004 0.000 2.368 201 Q HA -0.117 4.218 4.340 -0.008 0.000 0.210 201 Q C 1.412 177.406 176.000 -0.009 0.000 0.982 201 Q CA 2.561 58.367 55.803 0.005 0.000 0.884 201 Q CB -1.909 26.840 28.738 0.019 0.000 0.933 201 Q HN 0.719 nan 8.270 nan 0.000 0.460 202 T N -2.425 112.118 114.554 -0.018 0.000 3.055 202 T HA 0.038 4.383 4.350 -0.008 0.000 0.265 202 T C 0.309 174.978 174.700 -0.051 0.000 1.111 202 T CA 0.627 62.711 62.100 -0.028 0.000 1.118 202 T CB -0.185 68.668 68.868 -0.024 0.000 0.909 202 T HN 0.532 nan 8.240 nan 0.000 0.501 203 E N 0.442 120.606 120.200 -0.060 0.000 3.413 203 E HA -0.164 4.181 4.350 -0.008 0.000 0.300 203 E C 0.165 176.702 176.600 -0.104 0.000 0.891 203 E CA 0.540 56.882 56.400 -0.097 0.000 1.050 203 E CB -2.227 27.399 29.700 -0.122 0.000 1.534 203 E HN 0.897 nan 8.360 nan 0.000 0.436 204 I N -1.879 118.644 120.570 -0.078 0.000 2.886 204 I HA 0.337 4.502 4.170 -0.008 0.000 0.299 204 I C 1.240 177.308 176.117 -0.082 0.000 1.044 204 I CA -1.174 60.081 61.300 -0.074 0.000 1.310 204 I CB 0.557 38.525 38.000 -0.053 0.000 1.441 204 I HN -0.119 nan 8.210 nan 0.000 0.578 205 V N 1.939 121.804 119.914 -0.081 0.000 2.843 205 V HA 0.191 4.306 4.120 -0.008 0.000 0.305 205 V C 1.442 177.492 176.094 -0.074 0.000 1.065 205 V CA -0.212 62.034 62.300 -0.090 0.000 1.116 205 V CB 0.898 32.666 31.823 -0.091 0.000 0.968 205 V HN 1.007 nan 8.190 nan 0.000 0.487 206 R N 2.706 123.156 120.500 -0.083 0.000 2.115 206 R HA 0.188 4.523 4.340 -0.008 0.000 0.226 206 R C 1.595 177.864 176.300 -0.053 0.000 1.100 206 R CA 1.722 57.785 56.100 -0.063 0.000 0.980 206 R CB -0.227 30.031 30.300 -0.070 0.000 0.875 206 R HN 1.406 nan 8.270 nan 0.000 0.445 207 G N -0.039 108.724 108.800 -0.061 0.000 2.421 207 G HA2 -0.179 3.776 3.960 -0.008 0.000 0.188 207 G HA3 -0.179 3.776 3.960 -0.008 0.000 0.188 207 G C -0.730 174.143 174.900 -0.045 0.000 1.001 207 G CA 0.053 45.126 45.100 -0.045 0.000 0.693 207 G HN 0.540 nan 8.290 nan 0.000 0.479 208 D N 0.146 120.511 120.400 -0.059 0.000 2.414 208 D HA 0.677 5.312 4.640 -0.008 0.000 0.241 208 D C -0.255 176.000 176.300 -0.075 0.000 1.008 208 D CA -0.980 52.989 54.000 -0.051 0.000 1.001 208 D CB 1.586 42.365 40.800 -0.034 0.000 1.277 208 D HN 0.243 nan 8.370 nan 0.000 0.538 209 I N 0.350 120.895 120.570 -0.043 0.000 2.389 209 I HA 0.293 4.458 4.170 -0.008 0.000 0.288 209 I C -0.639 175.485 176.117 0.013 0.000 0.999 209 I CA -1.083 60.199 61.300 -0.032 0.000 1.129 209 I CB 2.014 40.009 38.000 -0.008 0.000 1.288 209 I HN 0.050 nan 8.210 nan 0.000 0.444 210 V N 5.007 124.956 119.914 0.058 0.000 2.459 210 V HA 0.241 4.356 4.120 -0.008 0.000 0.295 210 V C -0.069 176.145 176.094 0.199 0.000 1.029 210 V CA -0.703 61.689 62.300 0.153 0.000 0.874 210 V CB 1.997 33.971 31.823 0.252 0.000 0.985 210 V HN 0.664 nan 8.190 nan 0.000 0.438 211 D N 3.680 124.146 120.400 0.109 0.000 2.348 211 D HA 0.180 4.815 4.640 -0.008 0.000 0.253 211 D C 0.673 176.990 176.300 0.029 0.000 1.161 211 D CA -0.125 53.916 54.000 0.069 0.000 0.876 211 D CB 1.491 42.314 40.800 0.039 0.000 1.160 211 D HN 0.593 nan 8.370 nan 0.000 0.459 212 I N 0.348 120.910 120.570 -0.015 0.000 4.018 212 I HA 0.225 4.391 4.170 -0.008 0.000 0.337 212 I C 0.632 176.697 176.117 -0.087 0.000 1.327 212 I CA -0.620 60.611 61.300 -0.116 0.000 1.100 212 I CB 0.008 37.861 38.000 -0.244 0.000 1.025 212 I HN -0.034 nan 8.210 nan 0.000 0.396 213 K N 3.344 123.718 120.400 -0.042 0.000 2.511 213 K HA 0.001 4.316 4.320 -0.008 0.000 0.280 213 K C 0.031 176.592 176.600 -0.064 0.000 1.008 213 K CA 0.508 56.768 56.287 -0.045 0.000 1.050 213 K CB -0.083 32.403 32.500 -0.023 0.000 0.889 213 K HN 0.350 nan 8.250 nan 0.000 0.484 214 N N 0.939 119.589 118.700 -0.082 0.000 2.738 214 N HA -0.170 4.565 4.740 -0.008 0.000 0.249 214 N C -0.445 175.004 175.510 -0.102 0.000 1.047 214 N CA 1.567 54.563 53.050 -0.089 0.000 0.707 214 N CB -1.481 36.969 38.487 -0.062 0.000 0.937 214 N HN 0.858 nan 8.380 nan 0.000 0.545 215 T N -4.667 109.803 114.554 -0.140 0.000 2.864 215 T HA 0.399 4.744 4.350 -0.008 0.000 0.289 215 T C 0.580 175.157 174.700 -0.205 0.000 1.082 215 T CA -0.708 61.302 62.100 -0.150 0.000 1.009 215 T CB 1.805 70.577 68.868 -0.161 0.000 1.234 215 T HN -0.192 nan 8.240 nan 0.000 0.526 216 D N 0.132 120.420 120.400 -0.187 0.000 2.384 216 D HA 0.040 4.675 4.640 -0.008 0.000 0.222 216 D C 1.265 177.363 176.300 -0.336 0.000 0.976 216 D CA 0.706 54.571 54.000 -0.225 0.000 0.915 216 D CB -0.044 40.678 40.800 -0.129 0.000 0.896 216 D HN 0.437 nan 8.370 nan 0.000 0.523 217 L N 0.188 121.230 121.223 -0.301 0.000 2.769 217 L HA 0.138 4.473 4.340 -0.008 0.000 0.240 217 L C 0.419 177.135 176.870 -0.258 0.000 1.163 217 L CA -0.297 54.412 54.840 -0.220 0.000 0.962 217 L CB 0.471 42.442 42.059 -0.146 0.000 1.258 217 L HN -0.238 nan 8.230 nan 0.000 0.513 218 D N 0.046 120.199 120.400 -0.411 0.000 2.316 218 D HA 0.115 4.750 4.640 -0.008 0.000 0.245 218 D C -0.044 175.981 176.300 -0.458 0.000 1.171 218 D CA -0.038 53.796 54.000 -0.277 0.000 0.856 218 D CB 0.753 41.434 40.800 -0.198 0.000 1.090 218 D HN 0.002 nan 8.370 nan 0.000 0.476 219 F N 2.365 122.256 119.950 -0.098 0.000 2.735 219 F HA 0.296 4.819 4.527 -0.008 0.000 0.308 219 F C 1.902 177.647 175.800 -0.092 0.000 1.112 219 F CA -0.498 57.433 58.000 -0.115 0.000 1.235 219 F CB 0.420 39.321 39.000 -0.166 0.000 1.027 219 F HN 0.226 nan 8.300 nan 0.000 0.528 220 R N 0.515 121.038 120.500 0.039 0.000 2.159 220 R HA -0.160 4.175 4.340 -0.008 0.000 0.237 220 R C 0.943 177.247 176.300 0.005 0.000 1.131 220 R CA 1.010 57.122 56.100 0.020 0.000 0.982 220 R CB -0.101 30.199 30.300 0.000 0.000 0.868 220 R HN 0.353 nan 8.270 nan 0.000 0.453 221 Q N 0.944 120.739 119.800 -0.008 0.000 2.331 221 Q HA 0.113 4.448 4.340 -0.008 0.000 0.267 221 Q C -1.067 174.939 176.000 0.011 0.000 1.006 221 Q CA -0.585 55.209 55.803 -0.014 0.000 0.818 221 Q CB 1.472 30.189 28.738 -0.036 0.000 1.276 221 Q HN 0.063 nan 8.270 nan 0.000 0.450 222 E N 3.542 123.753 120.200 0.019 0.000 2.760 222 E HA -0.152 4.193 4.350 -0.008 0.000 0.268 222 E C -1.109 175.525 176.600 0.056 0.000 0.935 222 E CA 0.813 57.241 56.400 0.047 0.000 0.960 222 E CB 0.537 30.244 29.700 0.013 0.000 0.931 222 E HN 0.621 nan 8.360 nan 0.000 0.483 223 K N 3.472 123.954 120.400 0.136 0.000 2.568 223 K HA 0.165 4.480 4.320 -0.008 0.000 0.273 223 K C -1.360 175.338 176.600 0.164 0.000 0.951 223 K CA -0.866 55.487 56.287 0.110 0.000 0.854 223 K CB 1.347 33.828 32.500 -0.032 0.000 1.424 223 K HN 0.489 nan 8.250 nan 0.000 0.427 224 Q N 2.037 121.888 119.800 0.085 0.000 2.327 224 Q HA 0.198 4.533 4.340 -0.008 0.000 0.254 224 Q C 0.822 176.859 176.000 0.061 0.000 0.952 224 Q CA -0.081 55.763 55.803 0.069 0.000 0.884 224 Q CB 1.126 29.890 28.738 0.042 0.000 1.224 224 Q HN 0.730 nan 8.270 nan 0.000 0.422 225 L N 1.716 122.923 121.223 -0.027 0.000 2.079 225 L HA -0.253 4.082 4.340 -0.008 0.000 0.210 225 L C 2.246 178.899 176.870 -0.361 0.000 1.081 225 L CA 1.503 56.172 54.840 -0.286 0.000 0.752 225 L CB -0.523 41.263 42.059 -0.456 0.000 0.896 225 L HN 0.826 nan 8.230 nan 0.000 0.433 226 S N -0.304 115.362 115.700 -0.057 0.000 2.402 226 S HA -0.254 4.211 4.470 -0.008 0.000 0.233 226 S C 1.484 176.108 174.600 0.041 0.000 1.030 226 S CA 1.872 60.127 58.200 0.092 0.000 1.003 226 S CB -0.944 62.328 63.200 0.121 0.000 0.813 226 S HN 0.557 nan 8.310 nan 0.000 0.477 227 N N 2.589 121.276 118.700 -0.021 0.000 2.084 227 N HA 0.033 4.768 4.740 -0.008 0.000 0.190 227 N C 2.067 177.551 175.510 -0.044 0.000 1.030 227 N CA 1.193 54.223 53.050 -0.033 0.000 0.849 227 N CB -0.506 37.933 38.487 -0.080 0.000 1.012 227 N HN 0.565 nan 8.380 nan 0.000 0.423 228 A N 0.766 123.527 122.820 -0.098 0.000 1.898 228 A HA -0.056 4.260 4.320 -0.008 0.000 0.216 228 A C 1.863 179.470 177.584 0.038 0.000 1.181 228 A CA 0.998 52.995 52.037 -0.067 0.000 0.620 228 A CB -0.963 18.021 19.000 -0.027 0.000 0.819 228 A HN 0.300 nan 8.150 nan 0.000 0.442 229 F N 0.201 120.174 119.950 0.038 0.000 2.269 229 F HA -0.139 4.383 4.527 -0.008 0.000 0.301 229 F C 1.690 177.544 175.800 0.090 0.000 1.082 229 F CA 0.611 58.641 58.000 0.049 0.000 1.360 229 F CB -0.033 38.988 39.000 0.036 0.000 1.041 229 F HN 0.241 nan 8.300 nan 0.000 0.512 230 N N 0.011 118.851 118.700 0.235 0.000 2.270 230 N HA -0.011 4.725 4.740 -0.008 0.000 0.198 230 N C 0.483 176.058 175.510 0.109 0.000 1.117 230 N CA 0.117 53.264 53.050 0.162 0.000 0.845 230 N CB 0.260 38.818 38.487 0.118 0.000 0.980 230 N HN 0.009 nan 8.380 nan 0.000 0.486 231 S N 1.585 117.346 115.700 0.102 0.000 2.585 231 S HA 0.059 4.524 4.470 -0.008 0.000 0.273 231 S C 1.051 175.695 174.600 0.074 0.000 1.339 231 S CA -0.375 57.862 58.200 0.061 0.000 1.028 231 S CB 0.559 63.779 63.200 0.034 0.000 0.906 231 S HN 0.404 nan 8.310 nan 0.000 0.528 232 N N 2.976 121.705 118.700 0.049 0.000 2.203 232 N HA 0.146 4.881 4.740 -0.008 0.000 0.207 232 N C -0.080 175.460 175.510 0.050 0.000 1.130 232 N CA -0.122 52.959 53.050 0.052 0.000 0.861 232 N CB -0.427 38.084 38.487 0.040 0.000 1.005 232 N HN 0.548 nan 8.380 nan 0.000 0.507 233 M N 1.118 120.745 119.600 0.044 0.000 2.248 233 M HA -0.049 4.426 4.480 -0.008 0.000 0.343 233 M C 1.409 177.756 176.300 0.079 0.000 1.243 233 M CA 0.138 55.466 55.300 0.046 0.000 1.025 233 M CB 0.625 33.239 32.600 0.023 0.000 1.759 233 M HN 0.308 nan 8.290 nan 0.000 0.452 234 E N 1.594 121.842 120.200 0.080 0.000 2.160 234 E HA -0.250 4.095 4.350 -0.008 0.000 0.195 234 E C 1.319 177.998 176.600 0.131 0.000 0.991 234 E CA 1.318 57.774 56.400 0.093 0.000 0.810 234 E CB -0.126 29.620 29.700 0.076 0.000 0.742 234 E HN 0.620 nan 8.360 nan 0.000 0.466 235 Q N 0.499 120.397 119.800 0.163 0.000 2.124 235 Q HA -0.066 4.269 4.340 -0.008 0.000 0.202 235 Q C 2.444 178.608 176.000 0.274 0.000 0.977 235 Q CA 1.396 57.346 55.803 0.245 0.000 0.850 235 Q CB -0.184 28.743 28.738 0.315 0.000 0.901 235 Q HN 0.352 nan 8.270 nan 0.000 0.429 236 V N 0.948 120.984 119.914 0.202 0.000 2.358 236 V HA -0.242 3.873 4.120 -0.008 0.000 0.246 236 V C 2.332 178.557 176.094 0.218 0.000 1.047 236 V CA 1.603 64.038 62.300 0.226 0.000 1.035 236 V CB -0.441 31.491 31.823 0.181 0.000 0.658 236 V HN 0.371 nan 8.190 nan 0.000 0.452 237 Q N -0.843 119.057 119.800 0.166 0.000 2.124 237 Q HA -0.222 4.113 4.340 -0.008 0.000 0.202 237 Q C 2.245 178.324 176.000 0.133 0.000 0.977 237 Q CA 1.596 57.481 55.803 0.137 0.000 0.850 237 Q CB -0.262 28.537 28.738 0.101 0.000 0.901 237 Q HN 0.530 nan 8.270 nan 0.000 0.429 238 L N 0.287 121.597 121.223 0.145 0.000 2.012 238 L HA -0.155 4.180 4.340 -0.008 0.000 0.210 238 L C 2.014 178.963 176.870 0.131 0.000 1.073 238 L CA 1.829 56.745 54.840 0.127 0.000 0.748 238 L CB -0.378 41.761 42.059 0.134 0.000 0.891 238 L HN 0.205 nan 8.230 nan 0.000 0.431 239 V N -4.797 115.225 119.914 0.180 0.000 3.621 239 V HA 0.255 4.370 4.120 -0.008 0.000 0.285 239 V C 0.954 177.176 176.094 0.213 0.000 1.346 239 V CA 0.191 62.598 62.300 0.179 0.000 1.104 239 V CB -0.758 31.174 31.823 0.181 0.000 0.913 239 V HN 0.547 nan 8.190 nan 0.000 0.432 240 K N 0.656 121.191 120.400 0.225 0.000 3.161 240 K HA -0.073 4.242 4.320 -0.008 0.000 0.270 240 K C 0.517 177.356 176.600 0.398 0.000 1.115 240 K CA 0.439 56.887 56.287 0.269 0.000 0.789 240 K CB -1.811 30.816 32.500 0.212 0.000 1.256 240 K HN 1.257 nan 8.250 nan 0.000 0.492 241 G N -0.492 108.526 108.800 0.364 0.000 2.439 241 G HA2 0.244 4.199 3.960 -0.008 0.000 0.186 241 G HA3 0.244 4.199 3.960 -0.008 0.000 0.186 241 G C -1.453 173.668 174.900 0.368 0.000 1.260 241 G CA -0.627 44.693 45.100 0.366 0.000 1.020 241 G HN 0.080 nan 8.290 nan 0.000 0.470 242 I N 0.706 121.474 120.570 0.329 0.000 2.569 242 I HA 0.642 4.807 4.170 -0.008 0.000 0.296 242 I C -1.171 175.197 176.117 0.419 0.000 1.028 242 I CA -0.482 61.072 61.300 0.424 0.000 1.082 242 I CB 2.344 40.540 38.000 0.327 0.000 1.264 242 I HN 0.420 nan 8.210 nan 0.000 0.429 243 D N 3.581 124.290 120.400 0.515 0.000 3.449 243 D HA 0.279 4.914 4.640 -0.008 0.000 0.262 243 D C -1.138 175.083 176.300 -0.131 0.000 1.343 243 D CA -0.320 53.821 54.000 0.234 0.000 0.787 243 D CB 0.208 41.100 40.800 0.152 0.000 1.412 243 D HN 0.549 nan 8.370 nan 0.000 0.652 244 H N -0.971 118.228 119.070 0.214 0.000 3.016 244 H HA 0.560 5.112 4.556 -0.008 0.000 0.362 244 H C -2.530 172.865 175.328 0.112 0.000 1.233 244 H CA -1.509 54.592 56.048 0.088 0.000 1.124 244 H CB 2.022 31.814 29.762 0.051 0.000 1.850 244 H HN -0.086 nan 8.280 nan 0.000 0.549 245 P HA 0.205 nan 4.420 nan 0.000 0.292 245 P C -1.078 176.227 177.300 0.008 0.000 1.287 245 P CA -0.193 62.969 63.100 0.104 0.000 0.800 245 P CB 0.434 32.147 31.700 0.022 0.000 0.945 246 F N 2.208 122.264 119.950 0.177 0.000 2.458 246 F HA 0.384 4.907 4.527 -0.008 0.000 0.336 246 F C 0.426 176.302 175.800 0.127 0.000 1.114 246 F CA -0.721 57.391 58.000 0.187 0.000 0.987 246 F CB 1.184 40.281 39.000 0.161 0.000 1.130 246 F HN -0.014 nan 8.300 nan 0.000 0.458 247 L N 5.193 126.560 121.223 0.240 0.000 2.260 247 L HA 0.356 4.691 4.340 -0.008 0.000 0.289 247 L C -0.299 176.662 176.870 0.152 0.000 1.057 247 L CA -0.577 54.358 54.840 0.157 0.000 0.811 247 L CB 0.384 42.503 42.059 0.101 0.000 1.184 247 L HN 0.449 nan 8.230 nan 0.000 0.429 248 L N 3.189 124.484 121.223 0.121 0.000 2.490 248 L HA 0.003 4.338 4.340 -0.008 0.000 0.274 248 L C 1.032 177.942 176.870 0.066 0.000 1.201 248 L CA -0.215 54.677 54.840 0.087 0.000 0.869 248 L CB 0.498 42.592 42.059 0.058 0.000 1.123 248 L HN 0.612 nan 8.230 nan 0.000 0.484 249 D N 1.124 121.557 120.400 0.055 0.000 2.149 249 D HA -0.057 4.579 4.640 -0.008 0.000 0.201 249 D C 0.340 176.658 176.300 0.030 0.000 0.972 249 D CA 1.406 55.431 54.000 0.042 0.000 0.835 249 D CB 0.223 41.045 40.800 0.036 0.000 0.966 249 D HN 0.554 nan 8.370 nan 0.000 0.476 250 Q N 0.143 119.957 119.800 0.024 0.000 2.292 250 Q HA 0.419 4.755 4.340 -0.008 0.000 0.270 250 Q C -1.191 174.821 176.000 0.020 0.000 1.024 250 Q CA -0.656 55.159 55.803 0.020 0.000 0.768 250 Q CB 2.585 31.332 28.738 0.015 0.000 1.250 250 Q HN -0.072 nan 8.270 nan 0.000 0.447 251 L N 1.572 122.808 121.223 0.022 0.000 2.375 251 L HA 0.858 5.193 4.340 -0.008 0.000 0.271 251 L C 0.491 177.376 176.870 0.024 0.000 1.107 251 L CA 0.602 55.456 54.840 0.022 0.000 0.806 251 L CB 1.559 43.631 42.059 0.021 0.000 1.146 251 L HN 0.760 nan 8.230 nan 0.000 0.447 252 G N 1.872 110.690 108.800 0.030 0.000 2.306 252 G HA2 0.096 4.051 3.960 -0.008 0.000 0.340 252 G HA3 0.096 4.051 3.960 -0.008 0.000 0.340 252 G C -0.418 174.520 174.900 0.063 0.000 1.630 252 G CA -0.753 44.369 45.100 0.037 0.000 0.937 252 G HN 0.477 nan 8.290 nan 0.000 0.693 253 L N 1.049 122.309 121.223 0.062 0.000 2.291 253 L HA 0.137 4.473 4.340 -0.008 0.000 0.214 253 L C 2.472 179.434 176.870 0.154 0.000 1.120 253 L CA 2.523 57.419 54.840 0.094 0.000 0.799 253 L CB -0.229 41.851 42.059 0.035 0.000 0.925 253 L HN 0.751 nan 8.230 nan 0.000 0.446 254 D N -1.210 119.257 120.400 0.112 0.000 2.277 254 D HA -0.141 4.495 4.640 -0.008 0.000 0.208 254 D C 1.019 177.477 176.300 0.263 0.000 0.962 254 D CA 0.391 54.462 54.000 0.118 0.000 0.865 254 D CB -0.238 40.593 40.800 0.051 0.000 0.939 254 D HN 0.194 nan 8.370 nan 0.000 0.510 255 K N 1.209 121.748 120.400 0.231 0.000 2.205 255 K HA 0.045 4.361 4.320 -0.008 0.000 0.279 255 K C -0.158 176.442 176.600 0.001 0.000 1.027 255 K CA -0.417 55.957 56.287 0.146 0.000 0.932 255 K CB 1.061 33.588 32.500 0.045 0.000 1.032 255 K HN 0.053 nan 8.250 nan 0.000 0.466 256 E N 4.254 124.336 120.200 -0.197 0.000 2.217 256 E HA -0.029 4.316 4.350 -0.008 0.000 0.279 256 E C 0.172 176.495 176.600 -0.460 0.000 1.068 256 E CA -0.190 55.729 56.400 -0.803 0.000 0.882 256 E CB 0.851 30.226 29.700 -0.542 0.000 1.039 256 E HN 0.507 nan 8.360 nan 0.000 0.418 257 Q N 2.462 121.966 119.800 -0.494 0.000 2.302 257 Q HA 0.179 4.514 4.340 -0.008 0.000 0.202 257 Q C 0.098 175.958 176.000 -0.233 0.000 0.936 257 Q CA 0.709 56.355 55.803 -0.262 0.000 0.886 257 Q CB 0.906 29.537 28.738 -0.179 0.000 0.986 257 Q HN 0.559 nan 8.270 nan 0.000 0.487 258 A N 0.511 123.130 122.820 -0.335 0.000 2.606 258 A HA 0.735 5.050 4.320 -0.008 0.000 0.293 258 A C -1.287 176.071 177.584 -0.378 0.000 1.082 258 A CA -0.676 51.175 52.037 -0.311 0.000 0.685 258 A CB 1.978 20.781 19.000 -0.328 0.000 1.284 258 A HN 0.067 nan 8.150 nan 0.000 0.408 259 R N 0.905 121.220 120.500 -0.308 0.000 2.522 259 R HA 0.539 4.874 4.340 -0.008 0.000 0.283 259 R C -2.483 173.694 176.300 -0.205 0.000 1.074 259 R CA -0.607 55.337 56.100 -0.261 0.000 0.925 259 R CB 1.454 31.648 30.300 -0.178 0.000 1.205 259 R HN 0.737 nan 8.270 nan 0.000 0.436 260 L N 3.261 124.354 121.223 -0.217 0.000 2.313 260 L HA 0.578 4.913 4.340 -0.008 0.000 0.283 260 L C -1.216 175.621 176.870 -0.056 0.000 1.013 260 L CA 0.199 54.985 54.840 -0.090 0.000 0.816 260 L CB 2.131 44.144 42.059 -0.077 0.000 1.236 260 L HN 0.641 nan 8.230 nan 0.000 0.419 261 T N 5.529 120.076 114.554 -0.011 0.000 2.893 261 T HA 0.677 5.022 4.350 -0.008 0.000 0.293 261 T C -1.535 173.105 174.700 -0.101 0.000 1.027 261 T CA -0.378 61.693 62.100 -0.049 0.000 0.988 261 T CB 1.683 70.522 68.868 -0.048 0.000 1.043 261 T HN 0.460 nan 8.240 nan 0.000 0.461 262 L N 3.696 124.820 121.223 -0.164 0.000 2.555 262 L HA 0.449 4.784 4.340 -0.008 0.000 0.264 262 L C -0.399 176.383 176.870 -0.147 0.000 0.972 262 L CA 0.195 54.886 54.840 -0.248 0.000 0.876 262 L CB 0.382 42.145 42.059 -0.494 0.000 1.216 262 L HN 0.712 nan 8.230 nan 0.000 0.415 263 D N 1.807 122.146 120.400 -0.101 0.000 3.798 263 D HA -0.293 4.342 4.640 -0.008 0.000 0.150 263 D C 0.394 176.661 176.300 -0.055 0.000 0.953 263 D CA 1.836 55.795 54.000 -0.068 0.000 1.089 263 D CB -0.329 40.432 40.800 -0.065 0.000 0.535 263 D HN 0.790 nan 8.370 nan 0.000 0.563 264 D N 0.322 120.694 120.400 -0.047 0.000 2.340 264 D HA 0.042 4.677 4.640 -0.008 0.000 0.220 264 D C 0.149 176.431 176.300 -0.029 0.000 1.039 264 D CA 0.528 54.509 54.000 -0.033 0.000 0.866 264 D CB -0.372 40.413 40.800 -0.025 0.000 0.913 264 D HN 0.190 nan 8.370 nan 0.000 0.523 265 T N 0.491 115.016 114.554 -0.049 0.000 2.771 265 T HA 0.501 4.846 4.350 -0.008 0.000 0.281 265 T C -0.315 174.353 174.700 -0.053 0.000 0.982 265 T CA -0.655 61.414 62.100 -0.053 0.000 0.978 265 T CB 1.452 70.272 68.868 -0.079 0.000 0.930 265 T HN 0.206 nan 8.240 nan 0.000 0.447 266 S N 3.479 119.169 115.700 -0.016 0.000 2.549 266 S HA 0.757 5.223 4.470 -0.008 0.000 0.280 266 S C -1.191 173.420 174.600 0.019 0.000 1.109 266 S CA -0.966 57.227 58.200 -0.012 0.000 0.905 266 S CB 1.186 64.382 63.200 -0.007 0.000 1.081 266 S HN 0.440 nan 8.310 nan 0.000 0.477 267 I N 2.732 123.262 120.570 -0.067 0.000 2.406 267 I HA 0.445 4.610 4.170 -0.008 0.000 0.290 267 I C -0.077 175.983 176.117 -0.095 0.000 0.999 267 I CA -0.447 60.802 61.300 -0.086 0.000 1.124 267 I CB 1.440 39.225 38.000 -0.357 0.000 1.289 267 I HN 0.702 nan 8.210 nan 0.000 0.441 268 S N 4.954 120.693 115.700 0.064 0.000 2.509 268 S HA 0.678 5.143 4.470 -0.008 0.000 0.297 268 S C -0.141 174.391 174.600 -0.113 0.000 1.118 268 S CA -0.596 57.574 58.200 -0.049 0.000 1.074 268 S CB 2.348 65.627 63.200 0.132 0.000 1.038 268 S HN 0.325 nan 8.310 nan 0.000 0.498 269 V N 3.781 123.442 119.914 -0.421 0.000 2.417 269 V HA 0.580 4.695 4.120 -0.008 0.000 0.291 269 V C -1.117 174.610 176.094 -0.612 0.000 1.024 269 V CA -0.539 61.502 62.300 -0.432 0.000 0.861 269 V CB 0.703 32.247 31.823 -0.466 0.000 0.985 269 V HN 0.762 nan 8.190 nan 0.000 0.436 270 F N 2.097 121.906 119.950 -0.236 0.000 2.551 270 F HA 0.814 5.336 4.527 -0.008 0.000 0.316 270 F C 0.308 176.004 175.800 -0.173 0.000 1.089 270 F CA -0.421 57.486 58.000 -0.155 0.000 0.915 270 F CB 2.478 41.415 39.000 -0.105 0.000 1.186 270 F HN 0.503 nan 8.300 nan 0.000 0.456 271 T N -0.233 114.359 114.554 0.064 0.000 2.769 271 T HA 0.284 4.629 4.350 -0.008 0.000 0.306 271 T C -0.964 173.757 174.700 0.035 0.000 1.400 271 T CA -0.636 61.475 62.100 0.019 0.000 1.007 271 T CB 1.317 70.171 68.868 -0.024 0.000 1.392 271 T HN 0.671 nan 8.240 nan 0.000 0.500 272 D N 0.719 121.134 120.400 0.025 0.000 2.395 272 D HA 0.182 4.817 4.640 -0.008 0.000 0.213 272 D C 0.355 176.659 176.300 0.006 0.000 1.110 272 D CA -0.108 53.903 54.000 0.018 0.000 0.835 272 D CB 0.298 41.105 40.800 0.012 0.000 0.965 272 D HN 0.254 nan 8.370 nan 0.000 0.505 273 Q N 0.830 120.635 119.800 0.007 0.000 2.260 273 Q HA 0.271 4.606 4.340 -0.008 0.000 0.238 273 Q C -1.693 174.320 176.000 0.021 0.000 0.948 273 Q CA -1.663 54.145 55.803 0.008 0.000 0.895 273 Q CB 1.353 30.093 28.738 0.004 0.000 1.218 273 Q HN 0.049 nan 8.270 nan 0.000 0.470 274 P HA 0.015 nan 4.420 nan 0.000 0.251 274 P C -0.070 177.264 177.300 0.057 0.000 1.223 274 P CA 0.522 63.645 63.100 0.038 0.000 0.796 274 P CB 0.673 32.394 31.700 0.034 0.000 1.068 275 S N -0.693 115.045 115.700 0.064 0.000 2.607 275 S HA 0.665 5.130 4.470 -0.008 0.000 0.273 275 S C -1.293 173.377 174.600 0.117 0.000 1.148 275 S CA -0.831 57.428 58.200 0.099 0.000 0.833 275 S CB 1.335 64.590 63.200 0.092 0.000 1.130 275 S HN -0.127 nan 8.310 nan 0.000 0.470 276 I N 1.974 122.652 120.570 0.180 0.000 2.478 276 I HA 0.400 4.565 4.170 -0.008 0.000 0.287 276 I C -1.044 175.227 176.117 0.257 0.000 1.042 276 I CA -1.069 60.354 61.300 0.205 0.000 1.067 276 I CB 2.185 40.323 38.000 0.230 0.000 1.233 276 I HN 0.464 nan 8.210 nan 0.000 0.431 277 V N 7.241 127.270 119.914 0.192 0.000 2.406 277 V HA 0.379 4.494 4.120 -0.008 0.000 0.272 277 V C 0.189 176.381 176.094 0.163 0.000 1.043 277 V CA -0.209 62.205 62.300 0.190 0.000 0.915 277 V CB 1.382 33.265 31.823 0.100 0.000 0.988 277 V HN 0.462 nan 8.190 nan 0.000 0.466 278 I N 5.998 126.711 120.570 0.238 0.000 2.362 278 I HA 0.427 4.592 4.170 -0.008 0.000 0.289 278 I C -0.887 175.340 176.117 0.184 0.000 0.994 278 I CA -0.340 61.005 61.300 0.075 0.000 1.158 278 I CB 1.369 39.359 38.000 -0.016 0.000 1.315 278 I HN 0.548 nan 8.210 nan 0.000 0.451 279 F N 5.710 125.601 119.950 -0.098 0.000 2.507 279 F HA 0.356 4.879 4.527 -0.007 0.000 0.328 279 F C 0.671 176.442 175.800 -0.048 0.000 1.136 279 F CA -0.813 57.158 58.000 -0.048 0.000 0.930 279 F CB 1.723 40.686 39.000 -0.062 0.000 1.166 279 F HN 0.423 nan 8.300 nan 0.000 0.436 280 T N 3.274 117.519 114.554 -0.516 0.000 3.284 280 T HA 0.482 4.828 4.350 -0.008 0.000 0.249 280 T C 0.711 174.984 174.700 -0.712 0.000 0.944 280 T CA 0.015 61.836 62.100 -0.464 0.000 0.919 280 T CB -0.619 68.165 68.868 -0.140 0.000 1.089 280 T HN 1.659 nan 8.240 nan 0.000 0.576 281 A N 1.758 123.787 122.820 -1.318 0.000 2.466 281 A HA -0.173 4.142 4.320 -0.008 0.000 0.295 281 A C 0.648 177.635 177.584 -0.995 0.000 1.465 281 A CA 0.278 51.648 52.037 -1.112 0.000 0.744 281 A CB -2.299 16.541 19.000 -0.265 0.000 1.098 281 A HN 0.708 nan 8.150 nan 0.000 0.402 282 N N 0.334 118.421 118.700 -1.021 0.000 3.111 282 N HA 0.258 4.993 4.740 -0.008 0.000 0.302 282 N C 0.174 175.599 175.510 -0.141 0.000 1.317 282 N CA 0.211 52.993 53.050 -0.446 0.000 1.151 282 N CB -0.526 37.932 38.487 -0.047 0.000 1.456 282 N HN 0.663 nan 8.380 nan 0.000 0.547 283 F N -0.009 120.055 119.950 0.190 0.000 2.773 283 F HA 0.166 4.687 4.527 -0.009 0.000 0.304 283 F C 2.042 177.935 175.800 0.156 0.000 1.129 283 F CA -0.187 57.929 58.000 0.194 0.000 1.378 283 F CB -0.139 38.942 39.000 0.135 0.000 1.095 283 F HN 0.260 nan 8.300 nan 0.000 0.565 284 G N 0.989 109.988 108.800 0.331 0.000 2.622 284 G HA2 -0.401 3.554 3.960 -0.008 0.000 0.307 284 G HA3 -0.401 3.554 3.960 -0.008 0.000 0.307 284 G C 0.544 175.476 174.900 0.053 0.000 1.226 284 G CA 0.749 45.839 45.100 -0.016 0.000 0.997 284 G HN 0.282 nan 8.290 nan 0.000 0.551 285 D N 0.661 121.077 120.400 0.026 0.000 2.328 285 D HA 0.260 4.896 4.640 -0.008 0.000 0.221 285 D C 2.262 178.593 176.300 0.050 0.000 1.072 285 D CA 0.287 54.303 54.000 0.027 0.000 0.850 285 D CB 0.231 41.032 40.800 0.002 0.000 0.922 285 D HN 0.355 nan 8.370 nan 0.000 0.516 286 L N 0.993 122.272 121.223 0.094 0.000 2.021 286 L HA -0.115 4.221 4.340 -0.008 0.000 0.215 286 L C 1.513 178.399 176.870 0.027 0.000 1.074 286 L CA 2.258 57.137 54.840 0.064 0.000 0.760 286 L CB -0.662 41.449 42.059 0.085 0.000 0.889 286 L HN 0.234 nan 8.230 nan 0.000 0.433 287 G N -0.492 108.336 108.800 0.047 0.000 2.246 287 G HA2 -0.289 3.666 3.960 -0.008 0.000 0.273 287 G HA3 -0.289 3.666 3.960 -0.008 0.000 0.273 287 G C 0.451 175.361 174.900 0.017 0.000 1.055 287 G CA 0.460 45.581 45.100 0.035 0.000 0.851 287 G HN 0.602 nan 8.290 nan 0.000 0.500 288 T N 0.231 114.788 114.554 0.004 0.000 2.946 288 T HA 0.294 4.640 4.350 -0.008 0.000 0.312 288 T C 1.028 175.751 174.700 0.039 0.000 1.066 288 T CA 0.271 62.354 62.100 -0.027 0.000 1.138 288 T CB 0.814 69.660 68.868 -0.036 0.000 1.014 288 T HN 0.348 nan 8.240 nan 0.000 0.544 289 L N 3.463 124.642 121.223 -0.073 0.000 2.275 289 L HA 0.387 4.722 4.340 -0.008 0.000 0.288 289 L C -0.891 175.917 176.870 -0.103 0.000 1.046 289 L CA -0.634 54.189 54.840 -0.029 0.000 0.805 289 L CB 0.500 42.515 42.059 -0.073 0.000 1.193 289 L HN 0.663 nan 8.230 nan 0.000 0.426 290 Y N 2.798 123.076 120.300 -0.038 0.000 2.338 290 Y HA 0.317 4.862 4.550 -0.008 0.000 0.328 290 Y C 0.103 175.904 175.900 -0.165 0.000 0.965 290 Y CA -0.831 57.147 58.100 -0.204 0.000 1.208 290 Y CB 0.599 38.853 38.460 -0.343 0.000 1.132 290 Y HN 0.511 nan 8.280 nan 0.000 0.469 291 H N 2.991 122.144 119.070 0.139 0.000 2.770 291 H HA -0.189 4.363 4.556 -0.008 0.000 0.309 291 H C 0.352 175.730 175.328 0.082 0.000 1.206 291 H CA 0.932 57.039 56.048 0.098 0.000 1.147 291 H CB -1.181 28.646 29.762 0.110 0.000 1.422 291 H HN 0.874 nan 8.280 nan 0.000 0.420 292 E N -2.607 117.667 120.200 0.123 0.000 4.071 292 E HA -0.199 4.146 4.350 -0.008 0.000 0.355 292 E C 0.166 176.818 176.600 0.086 0.000 0.653 292 E CA 1.400 57.849 56.400 0.082 0.000 1.298 292 E CB -0.902 28.845 29.700 0.079 0.000 1.712 292 E HN 0.685 nan 8.360 nan 0.000 0.416 293 K N 1.419 121.893 120.400 0.123 0.000 2.211 293 K HA 0.335 4.651 4.320 -0.008 0.000 0.275 293 K C 0.346 177.011 176.600 0.110 0.000 1.024 293 K CA -0.462 55.891 56.287 0.110 0.000 0.887 293 K CB 1.635 34.209 32.500 0.123 0.000 1.084 293 K HN -0.070 nan 8.250 nan 0.000 0.463 294 K N 3.340 123.786 120.400 0.076 0.000 2.378 294 K HA -0.051 4.264 4.320 -0.008 0.000 0.288 294 K C -0.182 176.465 176.600 0.079 0.000 1.057 294 K CA -0.010 56.318 56.287 0.069 0.000 0.971 294 K CB 0.561 33.087 32.500 0.042 0.000 0.975 294 K HN 0.486 nan 8.250 nan 0.000 0.475 295 Q N 3.368 123.233 119.800 0.108 0.000 2.337 295 Q HA 0.114 4.449 4.340 -0.008 0.000 0.270 295 Q C -0.402 175.637 176.000 0.065 0.000 1.002 295 Q CA -0.618 55.230 55.803 0.075 0.000 0.888 295 Q CB 0.926 29.722 28.738 0.097 0.000 1.222 295 Q HN 0.522 nan 8.270 nan 0.000 0.400 296 V N 1.432 121.371 119.914 0.041 0.000 2.837 296 V HA 0.316 4.431 4.120 -0.008 0.000 0.310 296 V C -0.241 175.878 176.094 0.042 0.000 1.059 296 V CA -0.898 61.429 62.300 0.045 0.000 1.004 296 V CB 1.277 33.115 31.823 0.026 0.000 1.045 296 V HN 0.934 nan 8.190 nan 0.000 0.465 297 H N 2.688 121.702 119.070 -0.094 0.000 3.125 297 H HA 0.142 4.693 4.556 -0.008 0.000 0.310 297 H C 0.726 175.873 175.328 -0.302 0.000 0.980 297 H CA 1.826 57.730 56.048 -0.240 0.000 1.422 297 H CB -0.627 28.918 29.762 -0.362 0.000 1.432 297 H HN 1.038 nan 8.280 nan 0.000 0.577 298 H N 0.496 119.166 119.070 -0.668 0.000 3.257 298 H HA -0.152 4.399 4.556 -0.008 0.000 0.222 298 H C 1.304 176.461 175.328 -0.286 0.000 1.143 298 H CA 0.196 55.884 56.048 -0.600 0.000 1.152 298 H CB -1.310 27.954 29.762 -0.830 0.000 1.188 298 H HN 0.815 nan 8.280 nan 0.000 0.315 299 G N 0.775 109.523 108.800 -0.087 0.000 3.295 299 G HA2 0.449 4.404 3.960 -0.008 0.000 0.231 299 G HA3 0.449 4.404 3.960 -0.008 0.000 0.231 299 G C 0.641 175.474 174.900 -0.111 0.000 1.277 299 G CA 0.610 45.667 45.100 -0.072 0.000 1.013 299 G HN 0.645 nan 8.290 nan 0.000 0.509 300 G N -0.851 107.895 108.800 -0.090 0.000 2.387 300 G HA2 0.455 4.410 3.960 -0.008 0.000 0.294 300 G HA3 0.455 4.410 3.960 -0.008 0.000 0.294 300 G C -1.909 173.011 174.900 0.032 0.000 1.509 300 G CA -0.709 44.384 45.100 -0.011 0.000 0.806 300 G HN 0.533 nan 8.290 nan 0.000 0.546 301 I N 0.681 121.315 120.570 0.106 0.000 2.722 301 I HA 0.684 4.850 4.170 -0.008 0.000 0.292 301 I C 0.037 176.082 176.117 -0.120 0.000 1.267 301 I CA -0.566 60.690 61.300 -0.074 0.000 1.036 301 I CB 2.408 40.286 38.000 -0.203 0.000 1.281 301 I HN 0.907 nan 8.210 nan 0.000 0.423 302 T N 2.710 117.075 114.554 -0.314 0.000 2.944 302 T HA 0.619 4.965 4.350 -0.008 0.000 0.284 302 T C -0.716 173.670 174.700 -0.523 0.000 1.010 302 T CA -0.371 61.543 62.100 -0.310 0.000 1.025 302 T CB 1.359 70.059 68.868 -0.280 0.000 1.079 302 T HN 0.338 nan 8.240 nan 0.000 0.516 303 F N 0.380 120.452 119.950 0.204 0.000 2.660 303 F HA 0.342 4.864 4.527 -0.008 0.000 0.352 303 F C 0.231 176.168 175.800 0.229 0.000 1.257 303 F CA -0.841 57.305 58.000 0.243 0.000 1.200 303 F CB 0.974 40.208 39.000 0.389 0.000 1.473 303 F HN 0.603 nan 8.300 nan 0.000 0.561 304 E N 1.721 122.048 120.200 0.212 0.000 1.996 304 E HA 0.226 4.571 4.350 -0.008 0.000 0.280 304 E C -0.660 176.022 176.600 0.137 0.000 1.092 304 E CA -0.362 56.128 56.400 0.150 0.000 0.862 304 E CB 0.533 30.267 29.700 0.055 0.000 1.066 304 E HN 0.386 nan 8.360 nan 0.000 0.396 305 C N 4.384 123.766 119.300 0.136 0.000 2.482 305 C HA 0.271 4.726 4.460 -0.008 0.000 0.378 305 C C 0.350 175.346 174.990 0.009 0.000 1.284 305 C CA -0.317 58.747 59.018 0.076 0.000 1.826 305 C CB -1.254 26.515 27.740 0.049 0.000 2.473 305 C HN 0.822 nan 8.230 nan 0.000 0.562 306 Q N 1.500 121.304 119.800 0.007 0.000 2.894 306 Q HA 0.522 4.858 4.340 -0.008 0.000 0.328 306 Q C -1.804 174.198 176.000 0.002 0.000 0.807 306 Q CA -0.885 54.900 55.803 -0.029 0.000 0.831 306 Q CB 0.700 29.402 28.738 -0.060 0.000 1.389 306 Q HN 0.249 nan 8.270 nan 0.000 0.489 307 V N 1.769 121.682 119.914 -0.001 0.000 2.583 307 V HA 0.242 4.358 4.120 -0.008 0.000 0.287 307 V C 0.358 176.457 176.094 0.008 0.000 1.051 307 V CA 0.037 62.346 62.300 0.015 0.000 1.010 307 V CB 1.376 33.213 31.823 0.022 0.000 0.988 307 V HN 0.728 nan 8.190 nan 0.000 0.478 308 S N 6.661 122.370 115.700 0.016 0.000 2.558 308 S HA 0.123 4.588 4.470 -0.008 0.000 0.291 308 S C -2.072 172.524 174.600 -0.008 0.000 1.306 308 S CA -0.738 57.468 58.200 0.009 0.000 1.056 308 S CB 0.462 63.667 63.200 0.008 0.000 0.836 308 S HN 0.619 nan 8.310 nan 0.000 0.504 309 P HA 0.314 nan 4.420 nan 0.000 0.272 309 P C 0.802 178.081 177.300 -0.035 0.000 1.230 309 P CA 0.541 63.623 63.100 -0.029 0.000 0.788 309 P CB 0.231 31.904 31.700 -0.046 0.000 0.949 310 G N 0.423 109.203 108.800 -0.033 0.000 2.176 310 G HA2 -0.282 3.673 3.960 -0.008 0.000 0.232 310 G HA3 -0.282 3.673 3.960 -0.008 0.000 0.232 310 G C 1.076 175.962 174.900 -0.023 0.000 0.986 310 G CA 0.475 45.554 45.100 -0.036 0.000 0.643 310 G HN 0.630 nan 8.290 nan 0.000 0.522 311 S N -0.063 115.629 115.700 -0.012 0.000 2.474 311 S HA 0.019 4.484 4.470 -0.008 0.000 0.235 311 S C 1.690 176.291 174.600 0.000 0.000 0.997 311 S CA 1.739 59.937 58.200 -0.003 0.000 0.949 311 S CB -0.045 63.159 63.200 0.006 0.000 0.766 311 S HN 0.482 nan 8.310 nan 0.000 0.517 312 E N 1.117 121.316 120.200 -0.002 0.000 2.204 312 E HA -0.035 4.310 4.350 -0.008 0.000 0.194 312 E C 1.994 178.592 176.600 -0.003 0.000 0.989 312 E CA 1.143 57.544 56.400 0.001 0.000 0.824 312 E CB -0.170 29.530 29.700 -0.000 0.000 0.756 312 E HN 0.555 nan 8.360 nan 0.000 0.477 313 Q N -0.879 118.915 119.800 -0.011 0.000 2.378 313 Q HA 0.321 4.656 4.340 -0.008 0.000 0.229 313 Q C -0.064 175.928 176.000 -0.013 0.000 0.882 313 Q CA 0.375 56.170 55.803 -0.013 0.000 0.936 313 Q CB 1.095 29.820 28.738 -0.021 0.000 1.092 313 Q HN 0.172 nan 8.270 nan 0.000 0.535 314 I N 1.441 122.003 120.570 -0.014 0.000 2.698 314 I HA 0.223 4.388 4.170 -0.008 0.000 0.276 314 I C -1.977 174.137 176.117 -0.005 0.000 1.166 314 I CA -1.730 59.563 61.300 -0.013 0.000 1.101 314 I CB 1.739 39.725 38.000 -0.023 0.000 1.305 314 I HN -0.113 nan 8.210 nan 0.000 0.526 315 P HA -0.158 nan 4.420 nan 0.000 0.221 315 P C 1.001 178.306 177.300 0.008 0.000 1.145 315 P CA 1.349 64.453 63.100 0.006 0.000 0.795 315 P CB 0.311 32.016 31.700 0.008 0.000 0.775 316 E N -0.184 120.019 120.200 0.005 0.000 2.204 316 E HA -0.108 4.237 4.350 -0.008 0.000 0.195 316 E C 1.952 178.558 176.600 0.010 0.000 0.990 316 E CA 0.716 57.121 56.400 0.008 0.000 0.821 316 E CB -0.949 28.755 29.700 0.006 0.000 0.750 316 E HN 0.273 nan 8.360 nan 0.000 0.477 317 L N -0.388 120.839 121.223 0.006 0.000 2.265 317 L HA 0.001 4.336 4.340 -0.008 0.000 0.215 317 L C 1.204 178.084 176.870 0.016 0.000 1.117 317 L CA 0.734 55.579 54.840 0.009 0.000 0.782 317 L CB -0.546 41.514 42.059 0.001 0.000 0.914 317 L HN 0.299 nan 8.230 nan 0.000 0.441 318 G N -0.590 108.220 108.800 0.017 0.000 2.325 318 G HA2 0.034 3.989 3.960 -0.008 0.000 0.285 318 G HA3 0.034 3.989 3.960 -0.008 0.000 0.285 318 G C -2.089 172.827 174.900 0.026 0.000 1.303 318 G CA -0.368 44.746 45.100 0.023 0.000 0.970 318 G HN 0.048 nan 8.290 nan 0.000 0.490 319 D N -0.821 119.601 120.400 0.036 0.000 2.890 319 D HA 0.490 5.125 4.640 -0.008 0.000 0.233 319 D C 0.971 177.306 176.300 0.057 0.000 1.306 319 D CA -0.298 53.727 54.000 0.041 0.000 0.929 319 D CB 1.019 41.842 40.800 0.039 0.000 1.512 319 D HN 1.011 nan 8.370 nan 0.000 0.568 320 I N 1.420 122.024 120.570 0.056 0.000 3.806 320 I HA 0.268 4.433 4.170 -0.008 0.000 0.321 320 I C 0.490 176.662 176.117 0.092 0.000 1.315 320 I CA -0.575 60.770 61.300 0.075 0.000 1.148 320 I CB -0.181 37.848 38.000 0.048 0.000 1.028 320 I HN 0.229 nan 8.210 nan 0.000 0.415 321 S N 1.990 117.737 115.700 0.079 0.000 2.585 321 S HA 0.424 4.889 4.470 -0.008 0.000 0.273 321 S C -0.562 174.096 174.600 0.096 0.000 1.339 321 S CA -0.520 57.723 58.200 0.073 0.000 1.028 321 S CB 1.681 64.910 63.200 0.049 0.000 0.906 321 S HN 0.409 nan 8.310 nan 0.000 0.528 322 L N 2.947 124.217 121.223 0.078 0.000 2.406 322 L HA 0.568 4.903 4.340 -0.008 0.000 0.270 322 L C -0.919 175.968 176.870 0.029 0.000 0.982 322 L CA -0.462 54.422 54.840 0.073 0.000 0.843 322 L CB 1.420 43.515 42.059 0.060 0.000 1.225 322 L HN 0.641 nan 8.230 nan 0.000 0.412 323 K N 3.529 123.948 120.400 0.031 0.000 2.185 323 K HA 0.552 4.867 4.320 -0.008 0.000 0.271 323 K C 0.048 176.649 176.600 0.002 0.000 1.013 323 K CA -0.177 56.119 56.287 0.015 0.000 0.943 323 K CB 1.118 33.630 32.500 0.020 0.000 0.998 323 K HN 0.753 nan 8.250 nan 0.000 0.468 324 A N 0.978 123.795 122.820 -0.005 0.000 2.584 324 A HA 0.324 4.639 4.320 -0.008 0.000 0.239 324 A C 1.359 178.938 177.584 -0.007 0.000 1.043 324 A CA 1.173 53.202 52.037 -0.012 0.000 0.756 324 A CB -0.854 18.140 19.000 -0.009 0.000 0.963 324 A HN 0.940 nan 8.150 nan 0.000 0.511 325 G N 1.555 110.346 108.800 -0.014 0.000 2.234 325 G HA2 -0.224 3.731 3.960 -0.008 0.000 0.260 325 G HA3 -0.224 3.731 3.960 -0.008 0.000 0.260 325 G C 0.127 175.027 174.900 -0.001 0.000 0.987 325 G CA 0.558 45.654 45.100 -0.008 0.000 0.625 325 G HN 0.887 nan 8.290 nan 0.000 0.532 326 E N 0.506 120.709 120.200 0.005 0.000 2.331 326 E HA 0.407 4.752 4.350 -0.008 0.000 0.272 326 E C 0.138 176.755 176.600 0.027 0.000 1.036 326 E CA -0.414 55.998 56.400 0.020 0.000 0.864 326 E CB 0.995 30.715 29.700 0.034 0.000 1.035 326 E HN 0.280 nan 8.360 nan 0.000 0.408 327 K N 3.401 123.823 120.400 0.037 0.000 2.262 327 K HA 0.092 4.407 4.320 -0.008 0.000 0.282 327 K C -1.299 175.357 176.600 0.093 0.000 1.066 327 K CA -0.383 55.935 56.287 0.052 0.000 0.901 327 K CB 0.433 32.959 32.500 0.043 0.000 1.089 327 K HN 0.432 nan 8.250 nan 0.000 0.476 328 Y N 3.615 123.906 120.300 -0.015 0.000 2.319 328 Y HA 0.171 4.717 4.550 -0.008 0.000 0.328 328 Y C -0.663 175.266 175.900 0.049 0.000 1.133 328 Y CA 0.221 58.340 58.100 0.031 0.000 1.265 328 Y CB 0.923 39.415 38.460 0.052 0.000 1.218 328 Y HN 0.584 nan 8.280 nan 0.000 0.508 329 Q N 4.236 123.744 119.800 -0.487 0.000 2.359 329 Q HA 0.806 5.141 4.340 -0.008 0.000 0.274 329 Q C -1.705 173.987 176.000 -0.512 0.000 1.074 329 Q CA -1.228 54.382 55.803 -0.322 0.000 0.810 329 Q CB 2.393 31.109 28.738 -0.037 0.000 1.342 329 Q HN 0.826 nan 8.270 nan 0.000 0.427 330 A N 1.224 123.902 122.820 -0.238 0.000 2.574 330 A HA 0.881 5.196 4.320 -0.008 0.000 0.297 330 A C -1.195 176.506 177.584 0.195 0.000 1.062 330 A CA -0.515 51.488 52.037 -0.055 0.000 0.686 330 A CB 2.215 21.170 19.000 -0.075 0.000 1.285 330 A HN 0.499 nan 8.150 nan 0.000 0.403 331 T N 1.471 116.140 114.554 0.193 0.000 2.971 331 T HA 0.686 5.031 4.350 -0.008 0.000 0.304 331 T C -0.831 173.931 174.700 0.103 0.000 1.038 331 T CA -0.264 61.965 62.100 0.215 0.000 1.007 331 T CB 1.762 70.743 68.868 0.188 0.000 1.055 331 T HN 0.685 nan 8.240 nan 0.000 0.451 332 T N 3.233 117.820 114.554 0.054 0.000 2.886 332 T HA 0.701 5.046 4.350 -0.008 0.000 0.292 332 T C -0.695 173.858 174.700 -0.245 0.000 1.012 332 T CA -0.527 61.514 62.100 -0.097 0.000 0.982 332 T CB 0.912 69.727 68.868 -0.088 0.000 1.018 332 T HN 0.454 nan 8.240 nan 0.000 0.451 333 I N 2.676 123.068 120.570 -0.296 0.000 2.498 333 I HA 0.421 4.586 4.170 -0.008 0.000 0.290 333 I C -1.391 174.548 176.117 -0.296 0.000 1.032 333 I CA -0.970 60.189 61.300 -0.235 0.000 1.073 333 I CB 1.913 39.888 38.000 -0.042 0.000 1.251 333 I HN 0.622 nan 8.210 nan 0.000 0.426 334 Y N 4.026 124.342 120.300 0.026 0.000 2.345 334 Y HA 0.401 4.946 4.550 -0.008 0.000 0.331 334 Y C 0.368 176.554 175.900 0.477 0.000 0.959 334 Y CA -0.496 57.763 58.100 0.263 0.000 1.204 334 Y CB 1.964 40.675 38.460 0.418 0.000 1.135 334 Y HN 0.425 nan 8.280 nan 0.000 0.477 335 S N 4.387 120.402 115.700 0.526 0.000 2.437 335 S HA 0.552 5.017 4.470 -0.008 0.000 0.305 335 S C -1.092 173.644 174.600 0.226 0.000 1.109 335 S CA -0.650 57.783 58.200 0.389 0.000 1.099 335 S CB 0.409 63.804 63.200 0.325 0.000 1.004 335 S HN 0.590 nan 8.310 nan 0.000 0.475 336 L N 6.787 128.093 121.223 0.138 0.000 2.289 336 L HA 0.632 4.967 4.340 -0.008 0.000 0.285 336 L C -0.880 175.750 176.870 -0.400 0.000 1.049 336 L CA 0.170 54.964 54.840 -0.078 0.000 0.804 336 L CB 0.809 42.831 42.059 -0.062 0.000 1.195 336 L HN 0.719 nan 8.230 nan 0.000 0.428 337 H N 2.624 121.717 119.070 0.038 0.000 2.851 337 H HA 0.456 5.007 4.556 -0.008 0.000 0.372 337 H C -1.031 174.290 175.328 -0.010 0.000 1.158 337 H CA -0.829 55.235 56.048 0.027 0.000 1.159 337 H CB 2.117 31.896 29.762 0.028 0.000 1.757 337 H HN 0.519 nan 8.280 nan 0.000 0.546 338 T N 2.428 117.058 114.554 0.126 0.000 2.809 338 T HA 0.151 4.496 4.350 -0.008 0.000 0.284 338 T C 0.086 174.813 174.700 0.045 0.000 0.992 338 T CA -1.013 61.118 62.100 0.053 0.000 0.957 338 T CB 1.140 70.019 68.868 0.018 0.000 0.942 338 T HN 0.508 nan 8.240 nan 0.000 0.439 339 K N 4.763 125.176 120.400 0.022 0.000 2.402 339 K HA 0.215 4.530 4.320 -0.008 0.000 0.285 339 K C -0.499 176.104 176.600 0.005 0.000 1.054 339 K CA -0.166 56.126 56.287 0.009 0.000 1.001 339 K CB 0.100 32.596 32.500 -0.006 0.000 0.946 339 K HN 0.517 nan 8.250 nan 0.000 0.473 340 L N 5.330 126.558 121.223 0.009 0.000 2.328 340 L HA 0.142 4.477 4.340 -0.008 0.000 0.280 340 L C 0.039 176.909 176.870 0.000 0.000 1.111 340 L CA -0.190 54.653 54.840 0.006 0.000 0.909 340 L CB -0.498 41.567 42.059 0.010 0.000 1.277 340 L HN 0.960 nan 8.230 nan 0.000 0.433 341 E N 0.000 120.198 120.200 -0.003 0.000 2.725 341 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 341 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 341 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 341 E HN 0.000 nan 8.360 nan 0.000 0.440